Entering Link 1 = C:\G03W\l1.exe PID= 3860. 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 21-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_Guess_1_CHDMA_OPTTS_kga08. chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20/3(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; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------- TS_Guess_1_CHDMA_OPTTS_kga08 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5906 -3.34123 -0.53958 C -0.70835 -2.97914 -0.56046 H 1.29064 -3.41293 0.29346 H -1.36915 -2.67152 0.25063 C -0.83992 -1.78091 -1.44891 O -1.76625 -1.07688 -1.80399 C 1.34923 -2.39124 -1.41364 O 2.51606 -2.27013 -1.73548 O 0.43759 -1.45763 -1.94679 C -1.47772 -5.87795 -1.2495 C -0.06227 -6.1753 -1.15517 H -2.18335 -6.6789 -0.9851 H 0.22553 -7.13709 -0.70631 C 0.85014 -5.29792 -1.60316 C 0.71694 -4.60553 -2.90823 H 1.91297 -5.3803 -1.33083 H 1.45505 -3.76009 -2.95832 H 1.00747 -5.33646 -3.71408 C -1.89467 -4.66519 -1.64742 C -1.30356 -3.96116 -2.81159 H -1.40673 -2.85456 -2.63026 H -2.93331 -4.33405 -1.49863 H -1.90396 -4.19448 -3.73201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4973 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(2,21) 2.188 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4087 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.694 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.993 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2165 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4096 calculate D2E/DX2 analytically ! ! R13 R(7,17) 2.0666 calculate D2E/DX2 analytically ! ! R14 R(8,17) 2.2002 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4494 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3428 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3428 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4834 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.1234 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(15,20) 2.123 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4834 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.1003 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.1234 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3754 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.9757 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 99.3461 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 130.3807 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 107.9777 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 109.7166 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 99.3417 calculate D2E/DX2 analytically ! ! A8 A(4,2,21) 119.6123 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 134.6827 calculate D2E/DX2 analytically ! ! A10 A(2,5,9) 108.2789 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 117.0384 calculate D2E/DX2 analytically ! ! A12 A(9,5,21) 101.6786 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 134.7171 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 108.2603 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 92.4086 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 117.0226 calculate D2E/DX2 analytically ! ! A17 A(9,7,17) 100.9006 calculate D2E/DX2 analytically ! ! A18 A(5,9,7) 107.5074 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 117.4877 calculate D2E/DX2 analytically ! ! A20 A(11,10,19) 120.5186 calculate D2E/DX2 analytically ! ! A21 A(12,10,19) 121.9937 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 117.4874 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 120.5189 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 121.9937 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 122.5142 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 121.661 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 109.844 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 109.3595 calculate D2E/DX2 analytically ! ! A29 A(14,15,18) 107.6664 calculate D2E/DX2 analytically ! ! A30 A(14,15,20) 100.7828 calculate D2E/DX2 analytically ! ! A31 A(17,15,18) 106.682 calculate D2E/DX2 analytically ! ! A32 A(17,15,20) 113.5103 calculate D2E/DX2 analytically ! ! A33 A(18,15,20) 118.3686 calculate D2E/DX2 analytically ! ! A34 A(7,17,15) 115.5625 calculate D2E/DX2 analytically ! ! A35 A(8,17,15) 143.2898 calculate D2E/DX2 analytically ! ! A36 A(10,19,20) 122.514 calculate D2E/DX2 analytically ! ! A37 A(10,19,22) 121.6609 calculate D2E/DX2 analytically ! ! A38 A(20,19,22) 109.8442 calculate D2E/DX2 analytically ! ! A39 A(15,20,19) 105.7198 calculate D2E/DX2 analytically ! ! A40 A(15,20,21) 113.1286 calculate D2E/DX2 analytically ! ! A41 A(15,20,23) 114.0985 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 107.6689 calculate D2E/DX2 analytically ! ! A43 A(19,20,23) 109.3575 calculate D2E/DX2 analytically ! ! A44 A(21,20,23) 106.6814 calculate D2E/DX2 analytically ! ! A45 A(2,21,6) 73.5116 calculate D2E/DX2 analytically ! ! A46 A(2,21,20) 93.8491 calculate D2E/DX2 analytically ! ! A47 A(5,21,20) 134.7867 calculate D2E/DX2 analytically ! ! A48 A(6,21,20) 163.6985 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 120.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,21) 173.6497 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -120.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) 53.6497 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,17) -102.3093 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) 41.9613 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) -138.0387 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,17) 119.652 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,6) -41.9566 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,9) 138.0434 calculate D2E/DX2 analytically ! ! D17 D(1,2,21,6) -123.8306 calculate D2E/DX2 analytically ! ! D18 D(1,2,21,20) 66.6526 calculate D2E/DX2 analytically ! ! D19 D(4,2,21,6) 50.6079 calculate D2E/DX2 analytically ! ! D20 D(4,2,21,20) -118.9089 calculate D2E/DX2 analytically ! ! D21 D(2,5,9,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,7) -180.0 calculate D2E/DX2 analytically ! ! D23 D(21,5,9,7) -89.9687 calculate D2E/DX2 analytically ! ! D24 D(9,5,21,20) 85.2897 calculate D2E/DX2 analytically ! ! D25 D(1,7,9,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,5) 180.0 calculate D2E/DX2 analytically ! ! D27 D(17,7,9,5) 96.2351 calculate D2E/DX2 analytically ! ! D28 D(1,7,17,15) 18.5471 calculate D2E/DX2 analytically ! ! D29 D(9,7,17,15) -90.5685 calculate D2E/DX2 analytically ! ! D30 D(12,10,11,13) -7.4966 calculate D2E/DX2 analytically ! ! D31 D(12,10,11,14) 172.5412 calculate D2E/DX2 analytically ! ! D32 D(19,10,11,13) 172.5488 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,14) -7.4134 calculate D2E/DX2 analytically ! ! D34 D(11,10,19,20) 45.0 calculate D2E/DX2 analytically ! ! D35 D(11,10,19,22) -165.0 calculate D2E/DX2 analytically ! ! D36 D(12,10,19,20) -134.9525 calculate D2E/DX2 analytically ! ! D37 D(12,10,19,22) 15.0475 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -45.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 165.0 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 135.0396 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,16) -14.9604 calculate D2E/DX2 analytically ! ! D42 D(11,14,15,17) 166.901 calculate D2E/DX2 analytically ! ! D43 D(11,14,15,18) -77.5534 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,20) 47.077 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,17) -40.0 calculate D2E/DX2 analytically ! ! D46 D(16,14,15,18) 75.5456 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,20) -159.824 calculate D2E/DX2 analytically ! ! D48 D(14,15,17,7) -55.1064 calculate D2E/DX2 analytically ! ! D49 D(14,15,17,8) -31.289 calculate D2E/DX2 analytically ! ! D50 D(18,15,17,7) -171.2797 calculate D2E/DX2 analytically ! ! D51 D(18,15,17,8) -147.4623 calculate D2E/DX2 analytically ! ! D52 D(20,15,17,7) 56.5539 calculate D2E/DX2 analytically ! ! D53 D(20,15,17,8) 80.3712 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) -11.405 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,21) 106.1814 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,23) -131.611 calculate D2E/DX2 analytically ! ! D57 D(17,15,20,19) -128.2033 calculate D2E/DX2 analytically ! ! D58 D(17,15,20,21) -10.6169 calculate D2E/DX2 analytically ! ! D59 D(17,15,20,23) 111.5906 calculate D2E/DX2 analytically ! ! D60 D(18,15,20,19) 105.5913 calculate D2E/DX2 analytically ! ! D61 D(18,15,20,21) -136.8223 calculate D2E/DX2 analytically ! ! D62 D(18,15,20,23) -14.6147 calculate D2E/DX2 analytically ! ! D63 D(10,19,20,15) -30.1632 calculate D2E/DX2 analytically ! ! D64 D(10,19,20,21) -151.3559 calculate D2E/DX2 analytically ! ! D65 D(10,19,20,23) 93.0989 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 176.7379 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 55.5452 calculate D2E/DX2 analytically ! ! D68 D(22,19,20,23) -60.0 calculate D2E/DX2 analytically ! ! D69 D(15,20,21,2) -70.6268 calculate D2E/DX2 analytically ! ! D70 D(15,20,21,5) -55.3553 calculate D2E/DX2 analytically ! ! D71 D(15,20,21,6) -109.0563 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,2) 45.8129 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,5) 61.0844 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,6) 7.3834 calculate D2E/DX2 analytically ! ! D75 D(23,20,21,2) 163.1103 calculate D2E/DX2 analytically ! ! D76 D(23,20,21,5) 178.3818 calculate D2E/DX2 analytically ! ! D77 D(23,20,21,6) 124.6808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590596 -3.341226 -0.539578 2 6 0 -0.708348 -2.979145 -0.560464 3 1 0 1.290642 -3.412928 0.293460 4 1 0 -1.369149 -2.671520 0.250631 5 6 0 -0.839923 -1.780913 -1.448915 6 8 0 -1.766249 -1.076885 -1.803991 7 6 0 1.349226 -2.391242 -1.413637 8 8 0 2.516064 -2.270129 -1.735481 9 8 0 0.437587 -1.457625 -1.946791 10 6 0 -1.477720 -5.877955 -1.249501 11 6 0 -0.062269 -6.175300 -1.155174 12 1 0 -2.183353 -6.678904 -0.985100 13 1 0 0.225525 -7.137092 -0.706314 14 6 0 0.850141 -5.297917 -1.603159 15 6 0 0.716937 -4.605534 -2.908234 16 1 0 1.912974 -5.380296 -1.330827 17 1 0 1.455048 -3.760086 -2.958320 18 1 0 1.007470 -5.336457 -3.714084 19 6 0 -1.894674 -4.665191 -1.647419 20 6 0 -1.303562 -3.961164 -2.811589 21 1 0 -1.406733 -2.854562 -2.630260 22 1 0 -2.933313 -4.334045 -1.498629 23 1 0 -1.903962 -4.194480 -3.732012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348627 0.000000 3 H 1.090485 2.216600 0.000000 4 H 2.216649 1.090488 2.761522 0.000000 5 C 2.303878 1.497470 3.199789 1.990406 0.000000 6 O 3.504383 2.506812 4.381892 2.630973 1.216476 7 C 1.497320 2.303725 1.990340 3.199673 2.272910 8 O 2.506963 3.504313 2.631398 4.381853 3.403543 9 O 2.356186 2.355863 3.093483 3.092975 1.408697 10 C 3.349166 3.077305 4.015086 3.541668 4.151181 11 C 2.972737 3.314590 3.399942 3.995084 4.472322 12 H 4.362726 4.005518 4.936593 4.271895 5.100024 13 H 3.817024 4.264026 4.000427 4.837361 5.511378 14 C 2.242144 2.982081 2.710053 3.906373 3.905051 15 C 2.687930 3.191960 3.464432 4.250952 3.540044 16 H 2.555889 3.637351 2.626051 4.539913 4.532985 17 H 2.602505 3.322629 3.274388 4.411170 3.385605 18 H 3.772561 4.294912 4.454274 5.335651 4.602798 19 C 3.026014 2.330578 3.934642 2.802409 3.077494 20 C 3.022282 2.527094 4.083110 3.323353 2.612535 21 H 2.932084 2.187994 4.016932 2.886945 1.693982 22 H 3.784627 2.768822 4.679940 2.875850 3.302006 23 H 4.140349 3.600729 5.198148 4.297310 3.488555 6 7 8 9 10 6 O 0.000000 7 C 3.403835 0.000000 8 O 4.445979 1.216455 0.000000 9 O 2.241037 1.409602 2.241625 0.000000 10 C 4.841588 4.491741 5.403971 4.867641 0.000000 11 C 5.414642 4.047001 4.715392 4.809674 1.449418 12 H 5.676899 5.571966 6.487287 5.920805 1.099702 13 H 6.472879 4.928093 5.476594 5.817224 2.186670 14 C 4.970205 2.955295 3.458368 3.877644 2.424965 15 C 4.453867 2.745305 3.172747 3.303292 3.031002 16 H 5.681542 3.042880 3.193839 4.235980 3.427986 17 H 4.348424 2.066635 2.200242 2.712885 4.000819 18 H 5.430094 3.752752 3.948809 4.300398 3.541689 19 C 3.594016 3.968424 5.019830 3.977128 1.342752 20 C 3.090048 3.384703 4.313601 3.169729 2.478817 21 H 1.993015 3.047975 4.065776 2.412484 3.324520 22 H 3.473381 4.703387 5.831944 4.453943 2.136462 23 H 3.668191 4.382894 5.217844 4.019980 3.029625 11 12 13 14 15 11 C 0.000000 12 H 2.186673 0.000000 13 H 1.099702 2.467864 0.000000 14 C 1.342752 3.389868 2.139402 0.000000 15 C 2.478819 4.050801 3.390976 1.483360 0.000000 16 H 2.136462 4.311126 2.514723 1.100257 2.125788 17 H 3.374439 5.064687 4.241158 2.137123 1.123431 18 H 2.897588 4.408046 3.591713 2.117130 1.126078 19 C 2.424962 2.139402 3.389870 2.817146 2.900643 20 C 3.030992 3.390605 4.105704 2.808140 2.122963 21 H 3.874372 4.235006 4.970502 3.481149 2.766432 22 H 3.427984 2.514859 4.296870 3.905701 3.922375 23 H 3.735716 3.714289 4.727423 3.651667 2.777893 16 17 18 19 20 16 H 0.000000 17 H 2.341689 0.000000 18 H 2.549858 1.804564 0.000000 19 C 3.887131 3.709220 3.625485 0.000000 20 C 3.814800 2.769818 2.836688 1.483361 0.000000 21 H 4.369018 3.019501 3.628064 2.117177 1.126096 22 H 4.960776 4.660240 4.630641 1.100258 2.125792 23 H 4.662708 3.474226 3.127438 2.137097 1.123430 21 22 23 21 H 0.000000 22 H 2.408299 0.000000 23 H 1.804570 2.463136 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 0.329793 0.652758 -1.086490 2 6 0 0.366126 -0.695341 -1.076212 3 1 0 0.420002 1.355554 -1.915403 4 1 0 0.494392 -1.404885 -1.894295 5 6 0 1.507297 -1.120311 -0.204692 6 8 0 1.969785 -2.192387 0.136733 7 6 0 1.445963 1.151705 -0.222091 8 8 0 1.850446 2.251864 0.103189 9 8 0 2.136881 0.036847 0.294342 10 6 0 -2.624177 -0.743820 -0.351269 11 6 0 -2.570335 0.702156 -0.435348 12 1 0 -3.575537 -1.232100 -0.607863 13 1 0 -3.438924 1.218013 -0.869846 14 6 0 -1.492439 1.371110 0.004680 15 6 0 -0.837316 1.064108 1.299640 16 1 0 -1.317778 2.424210 -0.261850 17 1 0 0.162495 1.574719 1.341479 18 1 0 -1.466099 1.517160 2.116602 19 6 0 -1.544088 -1.445463 0.028320 20 6 0 -0.703639 -1.051561 1.185405 21 1 0 0.342587 -1.418682 0.988623 22 1 0 -1.476661 -2.532254 -0.129500 23 1 0 -1.064495 -1.584368 2.106271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392797 0.8409800 0.6131053 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 419.4662802429 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= 0.106D+01 DiagD=T ESCF= 30.210948 Diff= 0.259D+02 RMSDP= 0.188D+00. It= 2 PL= 0.853D-01 DiagD=T ESCF= 6.070196 Diff=-0.241D+02 RMSDP= 0.837D-02. It= 3 PL= 0.386D-01 DiagD=F ESCF= 4.129810 Diff=-0.194D+01 RMSDP= 0.469D-02. It= 4 PL= 0.762D-02 DiagD=F ESCF= 3.689839 Diff=-0.440D+00 RMSDP= 0.919D-03. It= 5 PL= 0.266D-02 DiagD=F ESCF= 3.820326 Diff= 0.130D+00 RMSDP= 0.493D-03. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.816084 Diff=-0.424D-02 RMSDP= 0.655D-03. It= 7 PL= 0.456D-03 DiagD=F ESCF= 3.811151 Diff=-0.493D-02 RMSDP= 0.161D-03. It= 8 PL= 0.448D-03 DiagD=F ESCF= 3.812734 Diff= 0.158D-02 RMSDP= 0.118D-03. 3-point extrapolation. It= 9 PL= 0.303D-03 DiagD=F ESCF= 3.812526 Diff=-0.209D-03 RMSDP= 0.256D-03. It= 10 PL= 0.109D-02 DiagD=F ESCF= 3.812382 Diff=-0.143D-03 RMSDP= 0.144D-03. It= 11 PL= 0.342D-03 DiagD=F ESCF= 3.812653 Diff= 0.271D-03 RMSDP= 0.107D-03. It= 12 PL= 0.252D-03 DiagD=F ESCF= 3.812481 Diff=-0.172D-03 RMSDP= 0.295D-03. It= 13 PL= 0.468D-04 DiagD=F ESCF= 3.811723 Diff=-0.758D-03 RMSDP= 0.685D-05. It= 14 PL= 0.565D-04 DiagD=F ESCF= 3.812273 Diff= 0.550D-03 RMSDP= 0.550D-05. It= 15 PL= 0.198D-04 DiagD=F ESCF= 3.812273 Diff=-0.398D-06 RMSDP= 0.357D-05. It= 16 PL= 0.586D-05 DiagD=F ESCF= 3.812272 Diff=-0.157D-06 RMSDP= 0.101D-05. It= 17 PL= 0.377D-05 DiagD=F ESCF= 3.812272 Diff= 0.301D-07 RMSDP= 0.721D-06. It= 18 PL= 0.256D-05 DiagD=F ESCF= 3.812272 Diff=-0.814D-08 RMSDP= 0.149D-05. It= 19 PL= 0.553D-06 DiagD=F ESCF= 3.812272 Diff=-0.210D-07 RMSDP= 0.142D-06. It= 20 PL= 0.405D-06 DiagD=F ESCF= 3.812272 Diff= 0.124D-07 RMSDP= 0.101D-06. It= 21 PL= 0.302D-06 DiagD=F ESCF= 3.812272 Diff=-0.227D-09 RMSDP= 0.179D-06. It= 22 PL= 0.819D-07 DiagD=F ESCF= 3.812272 Diff=-0.226D-09 RMSDP= 0.290D-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= 23 J= 19 Difference= 1.6236477066D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.2580619543D-04 Energy= 0.140101174253 NIter= 23. Dipole moment= -1.777042 0.000791 -0.893517 ********************************************************************** 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 -- -1.56957 -1.46057 -1.41001 -1.38042 -1.26020 Alpha occ. eigenvalues -- -1.21274 -1.09428 -0.99210 -0.91893 -0.83982 Alpha occ. eigenvalues -- -0.83137 -0.79507 -0.68261 -0.66960 -0.65634 Alpha occ. eigenvalues -- -0.64954 -0.63324 -0.60226 -0.58192 -0.56064 Alpha occ. eigenvalues -- -0.55177 -0.53978 -0.52721 -0.52452 -0.48430 Alpha occ. eigenvalues -- -0.48122 -0.46788 -0.46096 -0.44264 -0.43616 Alpha occ. eigenvalues -- -0.42395 -0.37936 -0.36753 -0.33814 Alpha virt. eigenvalues -- -0.05312 -0.01328 0.01964 0.02829 0.04460 Alpha virt. eigenvalues -- 0.05771 0.06327 0.09011 0.09715 0.13087 Alpha virt. eigenvalues -- 0.13185 0.13455 0.13816 0.14187 0.14544 Alpha virt. eigenvalues -- 0.14958 0.15296 0.15745 0.15906 0.16120 Alpha virt. eigenvalues -- 0.16736 0.16825 0.18598 0.18698 0.19068 Alpha virt. eigenvalues -- 0.19934 0.22006 0.22269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177426 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.830402 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.684081 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.262937 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.693208 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257550 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.270243 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.128391 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119469 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862528 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 0.861265 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.125275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.145958 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877259 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.898163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889990 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.115128 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.152029 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.901965 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871895 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.891324 Mulliken atomic charges: 1 1 C -0.155064 2 C -0.177426 3 H 0.169598 4 H 0.171552 5 C 0.315919 6 O -0.262937 7 C 0.306792 8 O -0.257550 9 O -0.270243 10 C -0.128391 11 C -0.119469 12 H 0.137472 13 H 0.138735 14 C -0.125275 15 C -0.145958 16 H 0.122741 17 H 0.101837 18 H 0.110010 19 C -0.115128 20 C -0.152029 21 H 0.098035 22 H 0.128105 23 H 0.108676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014534 2 C -0.005874 3 H 0.000000 4 H 0.000000 5 C 0.315919 6 O -0.262937 7 C 0.306792 8 O -0.257550 9 O -0.270243 10 C 0.009081 11 C 0.019266 12 H 0.000000 13 H 0.000000 14 C -0.002534 15 C 0.065889 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.012977 20 C 0.054682 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002813 2 C -0.076324 3 H 0.099027 4 H 0.104396 5 C 1.142796 6 O -0.733823 7 C 1.070223 8 O -0.696941 9 O -0.805887 10 C -0.079961 11 C -0.038387 12 H 0.149424 13 H 0.156964 14 C -0.411714 15 C 0.095765 16 H 0.090085 17 H 0.026045 18 H 0.028855 19 C -0.345502 20 C 0.081189 21 H 0.031203 22 H 0.087574 23 H 0.022465 Sum of APT charges= 0.00029 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101840 2 C 0.028072 3 H 0.000000 4 H 0.000000 5 C 1.142796 6 O -0.733823 7 C 1.070223 8 O -0.696941 9 O -0.805887 10 C 0.069463 11 C 0.118578 12 H 0.000000 13 H 0.000000 14 C -0.321628 15 C 0.150665 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.257928 20 C 0.134858 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049833803 0.013887625 0.019497005 2 6 -0.033023518 0.037624484 0.032537936 3 1 -0.006388506 -0.034565389 0.016158792 4 1 -0.013125622 -0.033563116 0.015534182 5 6 0.017786028 0.004648102 -0.014178317 6 8 -0.010057869 0.024344463 0.006014399 7 6 -0.011559592 0.004722006 -0.023487691 8 8 0.009710223 0.006860414 0.002359751 9 8 0.005249902 0.009551003 0.000206684 10 6 0.043843110 -0.036213296 0.010641014 11 6 -0.058317876 -0.014776646 0.004541987 12 1 -0.000582293 0.003109109 0.012079612 13 1 0.000215661 0.003390298 0.009395771 14 6 0.030243985 0.022466336 -0.035009962 15 6 -0.046911724 0.013545195 0.018920760 16 1 0.005003845 -0.003200593 0.007813781 17 1 -0.020491932 -0.002417172 -0.013412540 18 1 -0.024363149 0.010065685 -0.000083420 19 6 -0.006030487 0.027890687 -0.040311015 20 6 0.041481207 -0.023292972 -0.002974609 21 1 0.010072599 -0.027470528 -0.036474593 22 1 -0.004392416 0.001004930 0.008870390 23 1 0.021804624 -0.007610625 0.001360082 ------------------------------------------------------------------- Cartesian Forces: Max 0.058317876 RMS 0.022020775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071064548 RMS 0.011755004 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.19809 -0.00828 0.00209 0.00236 0.00519 Eigenvalues --- 0.00905 0.00987 0.01220 0.01274 0.01306 Eigenvalues --- 0.01651 0.01868 0.02242 0.02300 0.02506 Eigenvalues --- 0.02644 0.02853 0.02990 0.03213 0.03481 Eigenvalues --- 0.03526 0.03628 0.04171 0.04404 0.04589 Eigenvalues --- 0.05002 0.05135 0.05467 0.06286 0.07681 Eigenvalues --- 0.09522 0.10583 0.10771 0.11332 0.11411 Eigenvalues --- 0.12094 0.12873 0.14769 0.16552 0.17013 Eigenvalues --- 0.23948 0.26720 0.28776 0.29109 0.31473 Eigenvalues --- 0.32152 0.33887 0.34645 0.35318 0.36050 Eigenvalues --- 0.36184 0.36507 0.37328 0.39287 0.41762 Eigenvalues --- 0.43412 0.48442 0.49469 0.69499 0.71264 Eigenvalues --- 0.76748 0.89216 1.050351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17351 -0.00716 -0.01936 -0.00118 -0.05722 R6 R7 R8 R9 R10 1 0.17353 -0.03551 0.02568 0.09526 0.04417 R11 R12 R13 R14 R15 1 -0.01238 0.00680 0.07682 0.00515 0.20206 R16 R17 R18 R19 R20 1 -0.00290 -0.13647 -0.00343 -0.15026 -0.02419 R21 R22 R23 R24 R25 1 -0.00724 0.02397 0.00476 0.02519 -0.00261 R26 R27 R28 A1 A2 1 0.00055 0.09675 0.00558 0.06902 0.04539 A3 A4 A5 A6 A7 1 -0.00220 0.04202 0.02557 0.00632 0.01053 A8 A9 A10 A11 A12 1 -0.04086 0.03852 -0.01353 -0.02499 -0.01810 A13 A14 A15 A16 A17 1 0.00316 -0.03687 0.10319 0.03371 -0.06315 A18 A19 A20 A21 A22 1 -0.02055 -0.02977 0.00879 0.02099 -0.02634 A23 A24 A25 A26 A27 1 -0.00303 0.02938 0.03331 0.01333 -0.00440 A28 A29 A30 A31 A32 1 0.15288 -0.10631 0.02703 -0.01168 -0.07874 A33 A34 A35 A36 A37 1 0.03261 0.20792 0.17159 0.03907 -0.00113 A38 A39 A40 A41 A42 1 -0.01248 -0.01139 -0.01867 0.01868 0.23455 A43 A44 A45 A46 A47 1 -0.11710 -0.09275 -0.05860 0.21001 0.14505 A48 D1 D2 D3 D4 1 0.14928 0.00682 0.08966 0.08525 -0.10252 D5 D6 D7 D8 D9 1 -0.01968 -0.02409 0.01682 0.04812 0.08346 D10 D11 D12 D13 D14 1 -0.09304 -0.06174 -0.02640 0.03305 -0.01493 D15 D16 D17 D18 D19 1 0.10662 0.05864 -0.00702 -0.05453 0.06734 D20 D21 D22 D23 D24 1 0.01984 0.04487 0.00657 -0.01522 -0.09671 D25 D26 D27 D28 D29 1 -0.05657 -0.03160 0.02389 -0.02003 0.00224 D30 D31 D32 D33 D34 1 -0.01883 -0.01347 -0.03090 -0.02554 -0.06901 D35 D36 D37 D38 D39 1 -0.01305 -0.08161 -0.02565 0.08876 -0.00879 D40 D41 D42 D43 D44 1 0.09439 -0.00316 -0.05471 -0.04645 -0.04316 D45 D46 D47 D48 D49 1 0.03599 0.04425 0.04753 -0.17448 -0.04574 D50 D51 D52 D53 D54 1 -0.12074 0.00800 -0.09194 0.03681 -0.03061 D55 D56 D57 D58 D59 1 0.23697 0.11168 -0.19167 0.07592 -0.04938 D60 D61 D62 D63 D64 1 -0.12719 0.14040 0.01510 0.08130 -0.01304 D65 D66 D67 D68 D69 1 0.03047 0.03019 -0.06415 -0.02064 0.04178 D70 D71 D72 D73 D74 1 0.09234 -0.14575 0.16624 0.21680 -0.02129 D75 D76 D77 1 0.10009 0.15065 -0.08744 RFO step: Lambda0=4.134893289D-03 Lambda=-1.12859132D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03096727 RMS(Int)= 0.00087407 Iteration 2 RMS(Cart)= 0.00110160 RMS(Int)= 0.00017287 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00017287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54854 0.03758 0.00000 0.01055 0.01080 2.55934 R2 2.06072 0.01052 0.00000 0.00308 0.00308 2.06380 R3 2.82953 0.02445 0.00000 0.00880 0.00893 2.83846 R4 2.06072 0.01004 0.00000 0.00319 0.00319 2.06392 R5 2.82981 0.02234 0.00000 0.01015 0.01004 2.83985 R6 4.13471 0.02035 0.00000 0.04127 0.04141 4.17612 R7 2.29881 0.01211 0.00000 0.00267 0.00268 2.30149 R8 2.66205 -0.00214 0.00000 -0.00339 -0.00332 2.65873 R9 3.20116 0.00968 0.00000 0.02928 0.02930 3.23046 R10 3.76625 0.02067 0.00000 0.04291 0.04290 3.80915 R11 2.29877 0.00396 0.00000 0.00102 0.00113 2.29990 R12 2.66376 -0.00177 0.00000 -0.00387 -0.00379 2.65997 R13 3.90537 0.00247 0.00000 0.01145 0.01161 3.91698 R14 4.15785 0.01156 0.00000 0.02995 0.02977 4.18763 R15 2.73900 -0.03587 0.00000 -0.01415 -0.01404 2.72496 R16 2.07814 0.00101 0.00000 -0.00009 -0.00009 2.07804 R17 2.53743 0.03046 0.00000 0.00929 0.00939 2.54682 R18 2.07814 0.00093 0.00000 -0.00020 -0.00020 2.07793 R19 2.53743 0.03461 0.00000 0.01010 0.01013 2.54756 R20 2.80314 -0.00846 0.00000 -0.00138 -0.00137 2.80178 R21 2.07918 0.00701 0.00000 0.00293 0.00293 2.08211 R22 2.12298 -0.00321 0.00000 -0.00078 -0.00097 2.12201 R23 2.12798 -0.01276 0.00000 -0.00988 -0.00988 2.11809 R24 4.01182 -0.07106 0.00000 -0.20962 -0.21008 3.80173 R25 2.80315 -0.00984 0.00000 -0.00201 -0.00206 2.80108 R26 2.07919 0.00565 0.00000 0.00291 0.00291 2.08210 R27 2.12801 0.00207 0.00000 0.00431 0.00423 2.13224 R28 2.12297 -0.01119 0.00000 -0.00844 -0.00844 2.11453 A1 2.27548 -0.00086 0.00000 0.00261 0.00202 2.27750 A2 1.88453 -0.01397 0.00000 -0.00622 -0.00623 1.87830 A3 1.73392 0.02540 0.00000 0.03908 0.03889 1.77281 A4 2.27557 0.00010 0.00000 0.00501 0.00441 2.27998 A5 1.88457 -0.00625 0.00000 -0.00361 -0.00359 1.88098 A6 1.91492 -0.01045 0.00000 -0.02263 -0.02249 1.89242 A7 1.73384 0.01852 0.00000 0.03318 0.03293 1.76677 A8 2.08763 0.01181 0.00000 0.02191 0.02148 2.10911 A9 2.35066 -0.00636 0.00000 -0.00325 -0.00333 2.34733 A10 1.88982 0.00810 0.00000 0.00511 0.00508 1.89490 A11 2.04271 -0.00174 0.00000 -0.00186 -0.00175 2.04095 A12 1.77463 -0.00681 0.00000 -0.02228 -0.02215 1.75248 A13 2.35126 -0.00314 0.00000 -0.00225 -0.00220 2.34905 A14 1.88950 0.01164 0.00000 0.00739 0.00727 1.89676 A15 1.61283 -0.00150 0.00000 0.00462 0.00480 1.61764 A16 2.04243 -0.00850 0.00000 -0.00514 -0.00506 2.03737 A17 1.76105 -0.00575 0.00000 -0.02131 -0.02120 1.73985 A18 1.87636 0.00048 0.00000 -0.00266 -0.00262 1.87374 A19 2.05055 0.00311 0.00000 0.00757 0.00770 2.05825 A20 2.10345 -0.00634 0.00000 -0.01109 -0.01136 2.09209 A21 2.12919 0.00323 0.00000 0.00352 0.00365 2.13285 A22 2.05054 0.00232 0.00000 0.00760 0.00773 2.05828 A23 2.10345 -0.00534 0.00000 -0.01179 -0.01206 2.09139 A24 2.12919 0.00301 0.00000 0.00419 0.00433 2.13352 A25 2.13828 0.00408 0.00000 0.00137 0.00115 2.13943 A26 2.12338 -0.00937 0.00000 -0.00840 -0.00838 2.11500 A27 1.91714 0.00970 0.00000 0.01858 0.01844 1.93558 A28 1.90868 -0.00974 0.00000 -0.01561 -0.01572 1.89296 A29 1.87913 0.00703 0.00000 0.00353 0.00394 1.88307 A30 1.75899 0.00957 0.00000 0.03459 0.03465 1.79364 A31 1.86195 0.00846 0.00000 0.01429 0.01422 1.87617 A32 1.98113 0.00315 0.00000 0.00349 0.00346 1.98459 A33 2.06592 -0.01861 0.00000 -0.03972 -0.03979 2.02614 A34 2.01695 -0.00290 0.00000 0.00806 0.00799 2.02494 A35 2.50088 -0.00165 0.00000 0.00293 0.00286 2.50374 A36 2.13827 0.00659 0.00000 0.00680 0.00653 2.14480 A37 2.12338 -0.00877 0.00000 -0.00958 -0.00960 2.11378 A38 1.91714 0.00715 0.00000 0.01422 0.01417 1.93131 A39 1.84516 0.00770 0.00000 0.02229 0.02214 1.86730 A40 1.97447 0.00439 0.00000 0.01194 0.01201 1.98648 A41 1.99139 -0.01563 0.00000 -0.03115 -0.03110 1.96029 A42 1.87918 -0.01420 0.00000 -0.01782 -0.01779 1.86139 A43 1.90865 0.00716 0.00000 0.00402 0.00419 1.91283 A44 1.86194 0.01025 0.00000 0.01054 0.01060 1.87254 A45 1.28302 0.00039 0.00000 -0.01314 -0.01305 1.26997 A46 1.63798 -0.00364 0.00000 0.01116 0.01111 1.64908 A47 2.35247 -0.00208 0.00000 0.00616 0.00612 2.35859 A48 2.85708 -0.00210 0.00000 -0.00293 -0.00290 2.85417 D1 0.00000 0.00018 0.00000 0.00139 0.00145 0.00145 D2 2.09440 0.02208 0.00000 0.05368 0.05363 2.14802 D3 3.03076 0.01683 0.00000 0.04921 0.04905 3.07981 D4 -2.09440 -0.02268 0.00000 -0.05504 -0.05488 -2.14928 D5 0.00000 -0.00078 0.00000 -0.00276 -0.00270 -0.00270 D6 0.93636 -0.00603 0.00000 -0.00722 -0.00728 0.92908 D7 3.14159 0.00411 0.00000 0.01179 0.01174 -3.12986 D8 0.00000 0.00320 0.00000 0.01001 0.00999 0.00999 D9 -1.78563 0.00847 0.00000 0.03014 0.02996 -1.75568 D10 0.73236 -0.00333 0.00000 -0.01371 -0.01387 0.71849 D11 -2.40923 -0.00425 0.00000 -0.01549 -0.01562 -2.42485 D12 2.08832 0.00102 0.00000 0.00463 0.00435 2.09267 D13 3.14159 -0.00317 0.00000 -0.00633 -0.00632 3.13527 D14 0.00000 -0.00189 0.00000 -0.00537 -0.00539 -0.00539 D15 -0.73228 0.00554 0.00000 0.01974 0.01975 -0.71253 D16 2.40931 0.00681 0.00000 0.02070 0.02067 2.42999 D17 -2.16125 -0.00287 0.00000 -0.01324 -0.01317 -2.17442 D18 1.16331 -0.00359 0.00000 -0.01059 -0.01049 1.15282 D19 0.88327 0.01105 0.00000 0.02780 0.02802 0.91129 D20 -2.07535 0.01033 0.00000 0.03045 0.03069 -2.04466 D21 0.00000 0.00387 0.00000 0.01156 0.01155 0.01155 D22 3.14159 0.00489 0.00000 0.01232 0.01229 -3.12930 D23 -1.57025 0.00489 0.00000 0.01126 0.01129 -1.55896 D24 1.48859 0.00272 0.00000 0.00743 0.00743 1.49602 D25 0.00000 -0.00433 0.00000 -0.01319 -0.01319 -0.01319 D26 3.14159 -0.00506 0.00000 -0.01461 -0.01458 3.12701 D27 1.67962 -0.00530 0.00000 -0.01404 -0.01397 1.66565 D28 0.32371 0.00659 0.00000 -0.00108 -0.00131 0.32239 D29 -1.58072 -0.00437 0.00000 -0.00728 -0.00739 -1.58811 D30 -0.13084 0.00243 0.00000 0.00536 0.00529 -0.12555 D31 3.01141 0.00384 0.00000 0.00737 0.00748 3.01889 D32 3.01154 0.00205 0.00000 0.00579 0.00554 3.01708 D33 -0.12939 0.00346 0.00000 0.00779 0.00773 -0.12166 D34 0.78540 -0.01437 0.00000 -0.03939 -0.03911 0.74629 D35 -2.87979 -0.00077 0.00000 -0.00867 -0.00856 -2.88835 D36 -2.35537 -0.01477 0.00000 -0.03895 -0.03885 -2.39421 D37 0.26263 -0.00117 0.00000 -0.00823 -0.00830 0.25433 D38 -0.78540 0.01594 0.00000 0.04491 0.04447 -0.74093 D39 2.87979 0.00292 0.00000 0.01272 0.01247 2.89226 D40 2.35689 0.01742 0.00000 0.04701 0.04676 2.40364 D41 -0.26111 0.00439 0.00000 0.01482 0.01476 -0.24635 D42 2.91297 -0.00406 0.00000 -0.00795 -0.00835 2.90462 D43 -1.35356 0.00466 0.00000 0.00270 0.00231 -1.35125 D44 0.82165 -0.00846 0.00000 -0.02315 -0.02334 0.79831 D45 -0.69813 0.00268 0.00000 0.01431 0.01413 -0.68400 D46 1.31852 0.01140 0.00000 0.02496 0.02480 1.34332 D47 -2.78946 -0.00172 0.00000 -0.00089 -0.00085 -2.79031 D48 -0.96179 0.00583 0.00000 -0.00846 -0.00845 -0.97024 D49 -0.54610 0.00180 0.00000 -0.00399 -0.00393 -0.55003 D50 -2.98939 -0.00205 0.00000 -0.01239 -0.01262 -3.00201 D51 -2.57370 -0.00607 0.00000 -0.00792 -0.00810 -2.58180 D52 0.98705 0.01333 0.00000 0.02624 0.02617 1.01322 D53 1.40274 0.00931 0.00000 0.03071 0.03069 1.43343 D54 -0.19905 0.00064 0.00000 -0.00051 -0.00048 -0.19954 D55 1.85321 -0.00938 0.00000 -0.00168 -0.00133 1.85189 D56 -2.29705 -0.00435 0.00000 -0.00244 -0.00210 -2.29914 D57 -2.23757 0.00513 0.00000 -0.00389 -0.00411 -2.24168 D58 -0.18530 -0.00489 0.00000 -0.00506 -0.00496 -0.19026 D59 1.94762 0.00014 0.00000 -0.00582 -0.00573 1.94189 D60 1.84292 0.00697 0.00000 0.00875 0.00826 1.85118 D61 -2.38800 -0.00305 0.00000 0.00759 0.00742 -2.38058 D62 -0.25508 0.00198 0.00000 0.00683 0.00665 -0.24843 D63 -0.52645 0.00696 0.00000 0.02201 0.02219 -0.50426 D64 -2.64166 0.00504 0.00000 0.00522 0.00554 -2.63612 D65 1.62488 -0.00310 0.00000 0.00033 0.00053 1.62541 D66 3.08466 -0.00093 0.00000 0.00063 0.00058 3.08524 D67 0.96945 -0.00285 0.00000 -0.01617 -0.01606 0.95338 D68 -1.04720 -0.01100 0.00000 -0.02106 -0.02108 -1.06828 D69 -1.23267 -0.01188 0.00000 -0.01750 -0.01730 -1.24998 D70 -0.96613 -0.00756 0.00000 -0.01959 -0.01945 -0.98558 D71 -1.90339 -0.00319 0.00000 -0.01783 -0.01773 -1.92112 D72 0.79959 -0.00896 0.00000 0.00531 0.00528 0.80486 D73 1.06612 -0.00463 0.00000 0.00322 0.00314 1.06926 D74 0.12887 -0.00026 0.00000 0.00497 0.00486 0.13372 D75 2.84681 -0.00249 0.00000 0.00645 0.00654 2.85335 D76 3.11335 0.00183 0.00000 0.00437 0.00440 3.11775 D77 2.17609 0.00621 0.00000 0.00612 0.00612 2.18221 Item Value Threshold Converged? Maximum Force 0.071065 0.000450 NO RMS Force 0.011755 0.000300 NO Maximum Displacement 0.180021 0.001800 NO RMS Displacement 0.031728 0.001200 NO Predicted change in Energy=-3.472038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595344 -3.335294 -0.514906 2 6 0 -0.709240 -2.972340 -0.538785 3 1 0 1.286464 -3.442114 0.323939 4 1 0 -1.386015 -2.697528 0.273194 5 6 0 -0.836772 -1.778591 -1.442700 6 8 0 -1.765206 -1.080637 -1.808954 7 6 0 1.347113 -2.388281 -1.406058 8 8 0 2.511315 -2.272994 -1.741567 9 8 0 0.439087 -1.454066 -1.939029 10 6 0 -1.470447 -5.875882 -1.236183 11 6 0 -0.062322 -6.172100 -1.142583 12 1 0 -2.182524 -6.661376 -0.944323 13 1 0 0.234298 -7.120652 -0.672077 14 6 0 0.840986 -5.293823 -1.622238 15 6 0 0.662516 -4.591102 -2.915506 16 1 0 1.908794 -5.374887 -1.363022 17 1 0 1.404088 -3.749529 -2.968161 18 1 0 0.912207 -5.312135 -3.736521 19 6 0 -1.874315 -4.666280 -1.672189 20 6 0 -1.251659 -3.978247 -2.828058 21 1 0 -1.367634 -2.870771 -2.645891 22 1 0 -2.913909 -4.328904 -1.532960 23 1 0 -1.819213 -4.223059 -3.760809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354343 0.000000 3 H 1.092117 2.224368 0.000000 4 H 2.225675 1.092179 2.774730 0.000000 5 C 2.309779 1.502785 3.224353 2.022475 0.000000 6 O 3.511443 2.511361 4.408911 2.663355 1.217896 7 C 1.502047 2.306920 2.026607 3.222656 2.267690 8 O 2.510802 3.508240 2.670846 4.407797 3.397565 9 O 2.364649 2.363155 3.129123 3.125881 1.406939 10 C 3.352957 3.081616 3.994718 3.519557 4.151143 11 C 2.978921 3.319871 3.379754 3.978598 4.471327 12 H 4.354740 3.992995 4.899593 4.222424 5.089304 13 H 3.805784 4.256351 3.953574 4.804475 5.502605 14 C 2.263263 2.994387 2.723028 3.910619 3.899225 15 C 2.710064 3.186049 3.493350 4.236733 3.511017 16 H 2.569901 3.647698 2.639838 4.549859 4.525243 17 H 2.616127 3.312408 3.308514 4.404289 3.351579 18 H 3.793033 4.281267 4.486020 5.309972 4.561411 19 C 3.034805 2.347645 3.933654 2.810505 3.076996 20 C 3.029105 2.558679 4.082229 3.357984 2.632457 21 H 2.934307 2.209908 4.023749 2.924278 1.709485 22 H 3.786628 2.772943 4.677350 2.873680 3.290401 23 H 4.141751 3.630121 5.190403 4.334523 3.509166 6 7 8 9 10 6 O 0.000000 7 C 3.399822 0.000000 8 O 4.440146 1.217056 0.000000 9 O 2.239481 1.407596 2.236910 0.000000 10 C 4.838318 4.486744 5.393575 4.867523 0.000000 11 C 5.409886 4.046383 4.710140 4.810986 1.441986 12 H 5.662719 5.561554 6.475000 5.914251 1.099652 13 H 6.463148 4.916546 5.461539 5.810104 2.184908 14 C 4.957624 2.957207 3.453932 3.873708 2.414654 15 C 4.409269 2.756724 3.189016 3.293087 3.003384 16 H 5.669013 3.039269 3.182463 4.226661 3.418531 17 H 4.302461 2.072778 2.215998 2.694345 3.972918 18 H 5.365596 3.764189 3.971570 4.282466 3.499505 19 C 3.589909 3.954454 4.996638 3.967538 1.347720 20 C 3.114232 3.362096 4.271806 3.165515 2.486555 21 H 2.015715 3.023215 4.027578 2.402280 3.320924 22 H 3.456433 4.683848 5.805458 4.435332 2.136539 23 H 3.699658 4.351653 5.160773 4.010752 3.037631 11 12 13 14 15 11 C 0.000000 12 H 2.184938 0.000000 13 H 1.099595 2.475092 0.000000 14 C 1.348112 3.386942 2.146667 0.000000 15 C 2.483587 4.033094 3.408074 1.482637 0.000000 16 H 2.137624 4.309204 2.515758 1.101807 2.139564 17 H 3.369264 5.043664 4.243216 2.124485 1.122918 18 H 2.901337 4.381115 3.622307 2.115561 1.120847 19 C 2.414808 2.145970 3.386801 2.787322 2.826128 20 C 3.011369 3.407954 4.090359 2.750256 2.011791 21 H 3.855198 4.234154 4.952132 3.434683 2.674647 22 H 3.417794 2.514328 4.294902 3.877921 3.843305 23 H 3.706824 3.742990 4.706721 3.577245 2.647446 16 17 18 19 20 16 H 0.000000 17 H 2.339442 0.000000 18 H 2.574998 1.809436 0.000000 19 C 3.861298 3.642513 3.527506 0.000000 20 C 3.753052 2.669257 2.699422 1.482270 0.000000 21 H 4.318718 2.925494 3.513887 2.104441 1.128334 22 H 4.937755 4.587000 4.523448 1.101800 2.136191 23 H 4.579752 3.352938 2.940634 2.135840 1.118962 21 22 23 21 H 0.000000 22 H 2.399111 0.000000 23 H 1.809876 2.484527 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 0.335688 0.658337 -1.108604 2 6 0 0.373204 -0.695447 -1.098352 3 1 0 0.389716 1.362967 -1.941249 4 1 0 0.467620 -1.410576 -1.918432 5 6 0 1.510658 -1.116094 -0.210873 6 8 0 1.967792 -2.189045 0.139949 7 6 0 1.445854 1.150628 -0.224678 8 8 0 1.842441 2.249273 0.117262 9 8 0 2.138994 0.038841 0.289922 10 6 0 -2.620427 -0.740274 -0.368611 11 6 0 -2.568950 0.698564 -0.448734 12 1 0 -3.557731 -1.238874 -0.655131 13 1 0 -3.422920 1.219893 -0.904871 14 6 0 -1.493395 1.358511 0.025666 15 6 0 -0.840459 1.003123 1.308470 16 1 0 -1.317107 2.416803 -0.225170 17 1 0 0.155769 1.519149 1.355286 18 1 0 -1.470875 1.411400 2.140446 19 6 0 -1.539411 -1.428334 0.048913 20 6 0 -0.708828 -1.001425 1.200001 21 1 0 0.335836 -1.379434 1.002710 22 1 0 -1.464526 -2.517208 -0.101781 23 1 0 -1.073209 -1.502209 2.131943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467486 0.8382336 0.6176718 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 419.8811302170 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= 16.666784 Diff= 0.123D+02 RMSDP= 0.188D+00. It= 2 PL= 0.499D-01 DiagD=T ESCF= 3.873489 Diff=-0.128D+02 RMSDP= 0.525D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= 2.970331 Diff=-0.903D+00 RMSDP= 0.248D-02. It= 4 PL= 0.343D-02 DiagD=F ESCF= 2.827191 Diff=-0.143D+00 RMSDP= 0.334D-03. It= 5 PL= 0.140D-02 DiagD=F ESCF= 2.867820 Diff= 0.406D-01 RMSDP= 0.165D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= 2.867258 Diff=-0.562D-03 RMSDP= 0.200D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= 2.866754 Diff=-0.504D-03 RMSDP= 0.400D-04. It= 8 PL= 0.857D-04 DiagD=F ESCF= 2.866950 Diff= 0.196D-03 RMSDP= 0.294D-04. 3-point extrapolation. It= 9 PL= 0.609D-04 DiagD=F ESCF= 2.866937 Diff=-0.130D-04 RMSDP= 0.661D-04. It= 10 PL= 0.231D-03 DiagD=F ESCF= 2.866929 Diff=-0.789D-05 RMSDP= 0.357D-04. It= 11 PL= 0.717D-04 DiagD=F ESCF= 2.866944 Diff= 0.150D-04 RMSDP= 0.260D-04. It= 12 PL= 0.525D-04 DiagD=F ESCF= 2.866934 Diff=-0.102D-04 RMSDP= 0.699D-04. It= 13 PL= 0.787D-05 DiagD=F ESCF= 2.866891 Diff=-0.428D-04 RMSDP= 0.998D-06. It= 14 PL= 0.680D-05 DiagD=F ESCF= 2.866922 Diff= 0.309D-04 RMSDP= 0.743D-06. It= 15 PL= 0.375D-05 DiagD=F ESCF= 2.866922 Diff=-0.797D-08 RMSDP= 0.827D-06. It= 16 PL= 0.130D-05 DiagD=F ESCF= 2.866922 Diff=-0.777D-08 RMSDP= 0.172D-06. It= 17 PL= 0.860D-06 DiagD=F ESCF= 2.866922 Diff= 0.279D-08 RMSDP= 0.123D-06. It= 18 PL= 0.559D-06 DiagD=F ESCF= 2.866922 Diff=-0.236D-09 RMSDP= 0.278D-06. It= 19 PL= 0.622D-07 DiagD=F ESCF= 2.866922 Diff=-0.760D-09 RMSDP= 0.203D-07. Energy= 0.105359509899 NIter= 20. Dipole moment= -1.736445 -0.000535 -0.904344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040706253 0.019908990 0.017035868 2 6 -0.023837403 0.038047523 0.028771852 3 1 -0.007192232 -0.032183838 0.011604130 4 1 -0.010951524 -0.032189942 0.011416442 5 6 0.012190832 0.002817238 -0.010268320 6 8 -0.007633840 0.020414105 0.006412064 7 6 -0.008672665 0.001291192 -0.018236004 8 8 0.008757637 0.005803090 0.002787202 9 8 0.004049438 0.007827347 0.000671738 10 6 0.033332797 -0.027127792 0.007819577 11 6 -0.044023351 -0.010874645 0.002586909 12 1 -0.000575048 0.003788545 0.011342376 13 1 0.000580131 0.003803096 0.008727933 14 6 0.026342568 0.013034321 -0.028510375 15 6 -0.053256317 0.017510593 0.019420107 16 1 0.003610148 -0.002470189 0.006037982 17 1 -0.019311855 -0.001871920 -0.013895526 18 1 -0.020740661 0.008428157 -0.000751146 19 6 -0.008441330 0.018421426 -0.034514702 20 6 0.049223914 -0.022633061 -0.001008448 21 1 0.010927147 -0.026176768 -0.035439012 22 1 -0.003089297 0.000976774 0.007313210 23 1 0.018004658 -0.006544240 0.000676139 ------------------------------------------------------------------- Cartesian Forces: Max 0.053256317 RMS 0.019648666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072353179 RMS 0.010343913 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.19775 -0.01001 0.00210 0.00234 0.00520 Eigenvalues --- 0.00907 0.00987 0.01221 0.01274 0.01304 Eigenvalues --- 0.01652 0.01867 0.02254 0.02297 0.02498 Eigenvalues --- 0.02645 0.02852 0.02997 0.03225 0.03483 Eigenvalues --- 0.03549 0.03615 0.04184 0.04401 0.04589 Eigenvalues --- 0.05002 0.05136 0.05474 0.06284 0.07676 Eigenvalues --- 0.09520 0.10577 0.10770 0.11331 0.11411 Eigenvalues --- 0.12090 0.12872 0.14764 0.16543 0.17007 Eigenvalues --- 0.23945 0.26709 0.28772 0.29107 0.31473 Eigenvalues --- 0.32160 0.33880 0.34644 0.35318 0.36047 Eigenvalues --- 0.36184 0.36506 0.37327 0.39278 0.41762 Eigenvalues --- 0.43416 0.48437 0.49465 0.69490 0.71259 Eigenvalues --- 0.76734 0.89209 1.050321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17062 -0.00711 -0.01796 -0.00114 -0.05790 R6 R7 R8 R9 R10 1 0.17461 -0.03719 0.02395 0.09604 0.04353 R11 R12 R13 R14 R15 1 -0.01302 0.00570 0.07764 0.00427 0.20046 R16 R17 R18 R19 R20 1 -0.00291 -0.13776 -0.00344 -0.15094 -0.02374 R21 R22 R23 R24 R25 1 -0.00723 0.02357 0.00504 0.02866 -0.00214 R26 R27 R28 A1 A2 1 0.00055 0.09648 0.00586 0.06592 0.04363 A3 A4 A5 A6 A7 1 -0.00402 0.03940 0.02559 0.00750 0.00879 A8 A9 A10 A11 A12 1 -0.04269 0.03946 -0.01352 -0.02591 -0.01746 A13 A14 A15 A16 A17 1 0.00493 -0.03725 0.10266 0.03236 -0.06080 A18 A19 A20 A21 A22 1 -0.01924 -0.02924 0.00760 0.02165 -0.02606 A23 A24 A25 A26 A27 1 -0.00375 0.02979 0.03341 0.01152 -0.00534 A28 A29 A30 A31 A32 1 0.15051 -0.10708 0.02644 -0.01407 -0.07832 A33 A34 A35 A36 A37 1 0.03362 0.20826 0.17058 0.03905 -0.00210 A38 A39 A40 A41 A42 1 -0.01320 -0.01313 -0.01811 0.02018 0.23136 A43 A44 A45 A46 A47 1 -0.11796 -0.09494 -0.05775 0.20988 0.14585 A48 D1 D2 D3 D4 1 0.14904 0.00663 0.08935 0.08419 -0.10239 D5 D6 D7 D8 D9 1 -0.01966 -0.02482 0.01646 0.04817 0.08067 D10 D11 D12 D13 D14 1 -0.09328 -0.06157 -0.02907 0.03388 -0.01489 D15 D16 D17 D18 D19 1 0.10704 0.05827 -0.00546 -0.05162 0.06639 D20 D21 D22 D23 D24 1 0.02023 0.04466 0.00560 -0.01577 -0.09506 D25 D26 D27 D28 D29 1 -0.05618 -0.03091 0.02471 -0.02621 -0.00179 D30 D31 D32 D33 D34 1 -0.01868 -0.01383 -0.03033 -0.02548 -0.06879 D35 D36 D37 D38 D39 1 -0.01354 -0.08092 -0.02566 0.08878 -0.00788 D40 D41 D42 D43 D44 1 0.09394 -0.00271 -0.05160 -0.04616 -0.04476 D45 D46 D47 D48 D49 1 0.03925 0.04470 0.04610 -0.17758 -0.04528 D50 D51 D52 D53 D54 1 -0.12230 0.01000 -0.09461 0.03769 -0.03085 D55 D56 D57 D58 D59 1 0.23583 0.11123 -0.18894 0.07774 -0.04686 D60 D61 D62 D63 D64 1 -0.12713 0.13955 0.01495 0.08298 -0.01547 D65 D66 D67 D68 D69 1 0.03063 0.03179 -0.06666 -0.02056 0.04421 D70 D71 D72 D73 D74 1 0.09311 -0.14677 0.16946 0.21836 -0.02151 D75 D76 D77 1 0.10231 0.15121 -0.08867 RFO step: Lambda0=2.079218037D-03 Lambda=-1.07053037D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03025606 RMS(Int)= 0.00177779 Iteration 2 RMS(Cart)= 0.00227366 RMS(Int)= 0.00016237 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00016236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 0.02762 0.00000 0.00899 0.00916 2.56850 R2 2.06380 0.00751 0.00000 0.00182 0.00182 2.06562 R3 2.83846 0.01770 0.00000 0.00553 0.00563 2.84409 R4 2.06392 0.00717 0.00000 0.00183 0.00183 2.06574 R5 2.83985 0.01659 0.00000 0.00681 0.00672 2.84657 R6 4.17612 0.01759 0.00000 0.03588 0.03597 4.21209 R7 2.30149 0.00875 0.00000 0.00176 0.00179 2.30328 R8 2.65873 -0.00191 0.00000 -0.00252 -0.00242 2.65631 R9 3.23046 0.00929 0.00000 0.02714 0.02716 3.25762 R10 3.80915 0.01856 0.00000 0.04108 0.04107 3.85022 R11 2.29990 0.00285 0.00000 0.00082 0.00093 2.30083 R12 2.65997 -0.00159 0.00000 -0.00287 -0.00277 2.65720 R13 3.91698 0.00265 0.00000 0.00974 0.00988 3.92687 R14 4.18763 0.01098 0.00000 0.03084 0.03068 4.21831 R15 2.72496 -0.02668 0.00000 -0.01077 -0.01064 2.71432 R16 2.07804 0.00068 0.00000 -0.00039 -0.00039 2.07766 R17 2.54682 0.02252 0.00000 0.00773 0.00782 2.55464 R18 2.07793 0.00061 0.00000 -0.00049 -0.00049 2.07745 R19 2.54756 0.02549 0.00000 0.00824 0.00829 2.55585 R20 2.80178 -0.00558 0.00000 0.00256 0.00258 2.80435 R21 2.08211 0.00510 0.00000 0.00158 0.00158 2.08369 R22 2.12201 -0.00236 0.00000 0.00050 0.00033 2.12234 R23 2.11809 -0.00949 0.00000 -0.00663 -0.00663 2.11147 R24 3.80173 -0.07235 0.00000 -0.22283 -0.22327 3.57846 R25 2.80108 -0.00669 0.00000 0.00177 0.00169 2.80277 R26 2.08210 0.00414 0.00000 0.00164 0.00164 2.08374 R27 2.13224 0.00143 0.00000 0.00358 0.00350 2.13574 R28 2.11453 -0.00826 0.00000 -0.00546 -0.00546 2.10907 A1 2.27750 -0.00100 0.00000 0.00077 0.00024 2.27774 A2 1.87830 -0.01032 0.00000 -0.00468 -0.00467 1.87363 A3 1.77281 0.02145 0.00000 0.03464 0.03451 1.80732 A4 2.27998 -0.00003 0.00000 0.00378 0.00327 2.28324 A5 1.88098 -0.00474 0.00000 -0.00293 -0.00290 1.87807 A6 1.89242 -0.00948 0.00000 -0.02252 -0.02241 1.87001 A7 1.76677 0.01601 0.00000 0.02954 0.02933 1.79609 A8 2.10911 0.01034 0.00000 0.02105 0.02066 2.12977 A9 2.34733 -0.00494 0.00000 -0.00255 -0.00264 2.34469 A10 1.89490 0.00608 0.00000 0.00398 0.00395 1.89885 A11 2.04095 -0.00114 0.00000 -0.00142 -0.00131 2.03964 A12 1.75248 -0.00689 0.00000 -0.02249 -0.02237 1.73011 A13 2.34905 -0.00239 0.00000 -0.00152 -0.00152 2.34754 A14 1.89676 0.00884 0.00000 0.00568 0.00557 1.90234 A15 1.61764 -0.00089 0.00000 0.00285 0.00301 1.62065 A16 2.03737 -0.00645 0.00000 -0.00416 -0.00407 2.03330 A17 1.73985 -0.00585 0.00000 -0.02156 -0.02148 1.71836 A18 1.87374 0.00008 0.00000 -0.00222 -0.00219 1.87155 A19 2.05825 0.00324 0.00000 0.00822 0.00833 2.06658 A20 2.09209 -0.00582 0.00000 -0.01188 -0.01212 2.07997 A21 2.13285 0.00258 0.00000 0.00366 0.00378 2.13663 A22 2.05828 0.00268 0.00000 0.00847 0.00858 2.06686 A23 2.09139 -0.00514 0.00000 -0.01286 -0.01308 2.07831 A24 2.13352 0.00246 0.00000 0.00439 0.00449 2.13801 A25 2.13943 0.00252 0.00000 -0.00190 -0.00207 2.13736 A26 2.11500 -0.00728 0.00000 -0.00518 -0.00511 2.10989 A27 1.93558 0.00857 0.00000 0.01641 0.01628 1.95185 A28 1.89296 -0.00922 0.00000 -0.01903 -0.01916 1.87380 A29 1.88307 0.00601 0.00000 0.00303 0.00339 1.88646 A30 1.79364 0.01019 0.00000 0.03635 0.03643 1.83006 A31 1.87617 0.00726 0.00000 0.01060 0.01059 1.88676 A32 1.98459 0.00299 0.00000 0.00606 0.00603 1.99062 A33 2.02614 -0.01709 0.00000 -0.03647 -0.03654 1.98960 A34 2.02494 -0.00230 0.00000 0.00466 0.00459 2.02953 A35 2.50374 -0.00179 0.00000 -0.00029 -0.00033 2.50341 A36 2.14480 0.00475 0.00000 0.00308 0.00283 2.14763 A37 2.11378 -0.00698 0.00000 -0.00649 -0.00646 2.10732 A38 1.93131 0.00645 0.00000 0.01285 0.01281 1.94413 A39 1.86730 0.00776 0.00000 0.02401 0.02389 1.89120 A40 1.98648 0.00443 0.00000 0.01295 0.01300 1.99948 A41 1.96029 -0.01400 0.00000 -0.02734 -0.02730 1.93299 A42 1.86139 -0.01283 0.00000 -0.02142 -0.02136 1.84003 A43 1.91283 0.00602 0.00000 0.00339 0.00352 1.91635 A44 1.87254 0.00866 0.00000 0.00827 0.00834 1.88088 A45 1.26997 -0.00085 0.00000 -0.01244 -0.01236 1.25761 A46 1.64908 -0.00242 0.00000 0.00771 0.00765 1.65673 A47 2.35859 -0.00158 0.00000 0.00344 0.00337 2.36196 A48 2.85417 -0.00258 0.00000 -0.00578 -0.00575 2.84843 D1 0.00145 0.00032 0.00000 0.00119 0.00125 0.00269 D2 2.14802 0.02036 0.00000 0.04894 0.04889 2.19691 D3 3.07981 0.01636 0.00000 0.04516 0.04498 3.12478 D4 -2.14928 -0.02072 0.00000 -0.04976 -0.04959 -2.19887 D5 -0.00270 -0.00068 0.00000 -0.00200 -0.00195 -0.00466 D6 0.92908 -0.00468 0.00000 -0.00579 -0.00586 0.92322 D7 -3.12986 0.00392 0.00000 0.01190 0.01186 -3.11799 D8 0.00999 0.00297 0.00000 0.00862 0.00859 0.01857 D9 -1.75568 0.00848 0.00000 0.02985 0.02971 -1.72597 D10 0.71849 -0.00337 0.00000 -0.01110 -0.01125 0.70724 D11 -2.42485 -0.00432 0.00000 -0.01438 -0.01452 -2.43938 D12 2.09267 0.00119 0.00000 0.00685 0.00660 2.09927 D13 3.13527 -0.00303 0.00000 -0.00774 -0.00775 3.12753 D14 -0.00539 -0.00177 0.00000 -0.00519 -0.00522 -0.01061 D15 -0.71253 0.00534 0.00000 0.01647 0.01648 -0.69605 D16 2.42999 0.00660 0.00000 0.01902 0.01901 2.44899 D17 -2.17442 -0.00337 0.00000 -0.01370 -0.01365 -2.18807 D18 1.15282 -0.00330 0.00000 -0.00991 -0.00986 1.14296 D19 0.91129 0.01046 0.00000 0.02462 0.02483 0.93612 D20 -2.04466 0.01052 0.00000 0.02842 0.02862 -2.01604 D21 0.01155 0.00362 0.00000 0.01048 0.01048 0.02203 D22 -3.12930 0.00463 0.00000 0.01252 0.01251 -3.11679 D23 -1.55896 0.00471 0.00000 0.01163 0.01166 -1.54730 D24 1.49602 0.00316 0.00000 0.00956 0.00953 1.50555 D25 -0.01319 -0.00409 0.00000 -0.01172 -0.01172 -0.02491 D26 3.12701 -0.00484 0.00000 -0.01434 -0.01433 3.11268 D27 1.66565 -0.00529 0.00000 -0.01520 -0.01512 1.65053 D28 0.32239 0.00447 0.00000 -0.00246 -0.00257 0.31982 D29 -1.58811 -0.00373 0.00000 -0.00645 -0.00649 -1.59460 D30 -0.12555 0.00229 0.00000 0.00582 0.00573 -0.11982 D31 3.01889 0.00359 0.00000 0.00685 0.00697 3.02586 D32 3.01708 0.00201 0.00000 0.00747 0.00719 3.02427 D33 -0.12166 0.00331 0.00000 0.00850 0.00842 -0.11323 D34 0.74629 -0.01346 0.00000 -0.03708 -0.03682 0.70948 D35 -2.88835 -0.00131 0.00000 -0.01028 -0.01011 -2.89846 D36 -2.39421 -0.01376 0.00000 -0.03536 -0.03530 -2.42951 D37 0.25433 -0.00161 0.00000 -0.00856 -0.00859 0.24574 D38 -0.74093 0.01490 0.00000 0.04198 0.04153 -0.69940 D39 2.89226 0.00323 0.00000 0.01450 0.01418 2.90644 D40 2.40364 0.01626 0.00000 0.04305 0.04281 2.44645 D41 -0.24635 0.00459 0.00000 0.01557 0.01546 -0.23089 D42 2.90462 -0.00365 0.00000 -0.00460 -0.00501 2.89961 D43 -1.35125 0.00326 0.00000 -0.00049 -0.00082 -1.35207 D44 0.79831 -0.00816 0.00000 -0.02178 -0.02191 0.77640 D45 -0.68400 0.00312 0.00000 0.01550 0.01524 -0.66877 D46 1.34332 0.01002 0.00000 0.01962 0.01942 1.36274 D47 -2.79031 -0.00140 0.00000 -0.00168 -0.00167 -2.79198 D48 -0.97024 0.00406 0.00000 -0.00785 -0.00778 -0.97802 D49 -0.55003 0.00102 0.00000 -0.00526 -0.00521 -0.55524 D50 -3.00201 -0.00207 0.00000 -0.00716 -0.00732 -3.00933 D51 -2.58180 -0.00510 0.00000 -0.00457 -0.00475 -2.58655 D52 1.01322 0.01245 0.00000 0.02817 0.02815 1.04137 D53 1.43343 0.00942 0.00000 0.03077 0.03072 1.46415 D54 -0.19954 0.00058 0.00000 0.00011 0.00014 -0.19939 D55 1.85189 -0.00762 0.00000 -0.00312 -0.00273 1.84916 D56 -2.29914 -0.00361 0.00000 -0.00354 -0.00318 -2.30233 D57 -2.24168 0.00393 0.00000 -0.00221 -0.00251 -2.24420 D58 -0.19026 -0.00426 0.00000 -0.00544 -0.00538 -0.19564 D59 1.94189 -0.00025 0.00000 -0.00586 -0.00584 1.93605 D60 1.85118 0.00605 0.00000 0.00956 0.00909 1.86027 D61 -2.38058 -0.00215 0.00000 0.00633 0.00622 -2.37436 D62 -0.24843 0.00186 0.00000 0.00591 0.00576 -0.24267 D63 -0.50426 0.00679 0.00000 0.01985 0.01997 -0.48429 D64 -2.63612 0.00438 0.00000 0.00324 0.00359 -2.63253 D65 1.62541 -0.00191 0.00000 0.00339 0.00356 1.62897 D66 3.08524 -0.00088 0.00000 0.00009 0.00005 3.08529 D67 0.95338 -0.00330 0.00000 -0.01652 -0.01634 0.93704 D68 -1.06828 -0.00958 0.00000 -0.01637 -0.01637 -1.08464 D69 -1.24998 -0.01006 0.00000 -0.01779 -0.01764 -1.26762 D70 -0.98558 -0.00769 0.00000 -0.02221 -0.02207 -1.00765 D71 -1.92112 -0.00320 0.00000 -0.01524 -0.01512 -1.93624 D72 0.80486 -0.00639 0.00000 0.00514 0.00505 0.80992 D73 1.06926 -0.00402 0.00000 0.00072 0.00062 1.06988 D74 0.13372 0.00048 0.00000 0.00769 0.00757 0.14129 D75 2.85335 -0.00158 0.00000 0.00236 0.00242 2.85577 D76 3.11775 0.00079 0.00000 -0.00206 -0.00201 3.11574 D77 2.18221 0.00529 0.00000 0.00491 0.00493 2.18715 Item Value Threshold Converged? Maximum Force 0.072353 0.000450 NO RMS Force 0.010344 0.000300 NO Maximum Displacement 0.178902 0.001800 NO RMS Displacement 0.032115 0.001200 NO Predicted change in Energy=-3.276617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598435 -3.334724 -0.495341 2 6 0 -0.711050 -2.971479 -0.521797 3 1 0 1.279385 -3.475071 0.348125 4 1 0 -1.401943 -2.729201 0.289951 5 6 0 -0.835185 -1.780739 -1.436010 6 8 0 -1.765496 -1.089092 -1.812473 7 6 0 1.344810 -2.389242 -1.397610 8 8 0 2.506609 -2.279157 -1.744785 9 8 0 0.439829 -1.453393 -1.929020 10 6 0 -1.463165 -5.868793 -1.220580 11 6 0 -0.060620 -6.164505 -1.128160 12 1 0 -2.181882 -6.637999 -0.903478 13 1 0 0.245742 -7.100083 -0.638894 14 6 0 0.831526 -5.285437 -1.638613 15 6 0 0.604771 -4.574754 -2.921488 16 1 0 1.904555 -5.363229 -1.397007 17 1 0 1.352296 -3.738479 -2.977997 18 1 0 0.817536 -5.287547 -3.755219 19 6 0 -1.852805 -4.663918 -1.693842 20 6 0 -1.196568 -3.995922 -2.844021 21 1 0 -1.326610 -2.888024 -2.662427 22 1 0 -2.892097 -4.317897 -1.567255 23 1 0 -1.735118 -4.251911 -3.787447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359190 0.000000 3 H 1.093080 2.229843 0.000000 4 H 2.232679 1.093145 2.783743 0.000000 5 C 2.314086 1.506339 3.244272 2.049326 0.000000 6 O 3.516514 2.514177 4.430844 2.691155 1.218844 7 C 1.505026 2.309245 2.056914 3.241618 2.263653 8 O 2.513257 3.511174 2.704914 4.429387 3.392837 9 O 2.370653 2.368414 3.158706 3.153354 1.405658 10 C 3.346292 3.073825 3.963877 3.484608 4.141613 11 C 2.973630 3.314536 3.347848 3.951139 4.462301 12 H 4.336861 3.968929 4.852937 4.160683 5.068546 13 H 3.784564 4.239638 3.896580 4.762586 5.486275 14 C 2.273034 2.996868 2.724909 3.904111 3.886113 15 C 2.724684 3.171812 3.514936 4.212637 3.476584 16 H 2.575613 3.650733 2.646028 4.551578 4.510203 17 H 2.625815 3.298273 3.337332 4.391351 3.315952 18 H 3.806353 4.260958 4.509524 5.275853 4.517512 19 C 3.035084 2.354069 3.923467 2.807462 3.068346 20 C 3.029111 2.584170 4.073257 3.386523 2.649552 21 H 2.932849 2.228941 4.024830 2.957607 1.723856 22 H 3.781460 2.768174 4.666936 2.862469 3.268835 23 H 4.138195 3.654134 5.176259 4.365184 3.527864 6 7 8 9 10 6 O 0.000000 7 C 3.396543 0.000000 8 O 4.435281 1.217549 0.000000 9 O 2.238249 1.406129 2.233250 0.000000 10 C 4.825690 4.474745 5.377674 4.859941 0.000000 11 C 5.397658 4.037382 4.697533 4.804831 1.436356 12 H 5.638264 5.543795 6.456721 5.899597 1.099448 13 H 6.446269 4.896491 5.438367 5.795446 2.185131 14 C 4.938022 2.951184 3.443093 3.862942 2.404301 15 C 4.358660 2.765199 3.204899 3.279495 2.973884 16 H 5.648906 3.026205 3.161474 4.208952 3.410023 17 H 4.254213 2.078008 2.232234 2.674802 3.943802 18 H 5.298428 3.773130 3.993147 4.263613 3.458878 19 C 3.577859 3.935307 4.969322 3.952081 1.351859 20 C 3.136468 3.336484 4.227188 3.159030 2.492846 21 H 2.037450 2.997504 3.988277 2.390891 3.313994 22 H 3.428490 4.658312 5.773560 4.408853 2.137126 23 H 3.728923 4.320511 5.104554 4.001980 3.045829 11 12 13 14 15 11 C 0.000000 12 H 2.185047 0.000000 13 H 1.099338 2.485334 0.000000 14 C 1.352497 3.383855 2.153026 0.000000 15 C 2.487183 4.011830 3.422926 1.483999 0.000000 16 H 2.139214 4.309011 2.518542 1.102641 2.152945 17 H 3.362117 5.020086 4.242198 2.111452 1.123095 18 H 2.905453 4.353465 3.650167 2.116653 1.117341 19 C 2.404929 2.151735 3.384038 2.755897 2.748589 20 C 2.989534 3.423028 4.071690 2.688684 1.893640 21 H 3.833019 4.229386 4.930357 3.384277 2.577286 22 H 3.408816 2.515527 4.295165 3.847933 3.758724 23 H 3.678827 3.769654 4.685005 3.503330 2.515789 16 17 18 19 20 16 H 0.000000 17 H 2.333309 0.000000 18 H 2.597788 1.813740 0.000000 19 C 3.833393 3.574656 3.430584 0.000000 20 C 3.685152 2.565334 2.560311 1.483164 0.000000 21 H 4.262436 2.828321 3.398421 2.090176 1.130187 22 H 4.912186 4.510076 4.414610 1.102670 2.146769 23 H 4.494046 3.232793 2.754927 2.137003 1.116073 21 22 23 21 H 0.000000 22 H 2.386354 0.000000 23 H 1.814589 2.504437 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 0.336952 0.663829 -1.124797 2 6 0 0.374205 -0.694819 -1.115518 3 1 0 0.356201 1.368909 -1.959851 4 1 0 0.434543 -1.413636 -1.936876 5 6 0 1.509240 -1.113365 -0.217981 6 8 0 1.960151 -2.187448 0.140634 7 6 0 1.443609 1.149315 -0.227738 8 8 0 1.833950 2.246022 0.129046 9 8 0 2.139202 0.039087 0.282893 10 6 0 -2.611660 -0.735598 -0.386585 11 6 0 -2.561625 0.697914 -0.461804 12 1 0 -3.534591 -1.243931 -0.700564 13 1 0 -3.400770 1.226604 -0.936006 14 6 0 -1.488307 1.345708 0.045737 15 6 0 -0.840113 0.938628 1.317108 16 1 0 -1.307714 2.408791 -0.184605 17 1 0 0.152181 1.461988 1.369938 18 1 0 -1.472062 1.306473 2.161964 19 6 0 -1.531398 -1.409767 0.067345 20 6 0 -0.713220 -0.947994 1.215006 21 1 0 0.328778 -1.338775 1.017891 22 1 0 -1.447321 -2.500155 -0.073601 23 1 0 -1.081767 -1.420662 2.156482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549719 0.8388220 0.6238278 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 420.7492164706 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= 15.778276 Diff= 0.114D+02 RMSDP= 0.188D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 2.974394 Diff=-0.128D+02 RMSDP= 0.523D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= 2.075628 Diff=-0.899D+00 RMSDP= 0.245D-02. It= 4 PL= 0.330D-02 DiagD=F ESCF= 1.934752 Diff=-0.141D+00 RMSDP= 0.314D-03. It= 5 PL= 0.140D-02 DiagD=F ESCF= 1.974822 Diff= 0.401D-01 RMSDP= 0.145D-03. It= 6 PL= 0.622D-03 DiagD=F ESCF= 1.974354 Diff=-0.468D-03 RMSDP= 0.164D-03. It= 7 PL= 0.887D-04 DiagD=F ESCF= 1.973993 Diff=-0.361D-03 RMSDP= 0.295D-04. It= 8 PL= 0.594D-04 DiagD=F ESCF= 1.974140 Diff= 0.147D-03 RMSDP= 0.215D-04. It= 9 PL= 0.428D-04 DiagD=F ESCF= 1.974133 Diff=-0.696D-05 RMSDP= 0.452D-04. It= 10 PL= 0.849D-05 DiagD=F ESCF= 1.974114 Diff=-0.191D-04 RMSDP= 0.339D-05. It= 11 PL= 0.844D-05 DiagD=F ESCF= 1.974125 Diff= 0.115D-04 RMSDP= 0.251D-05. It= 12 PL= 0.587D-05 DiagD=F ESCF= 1.974125 Diff=-0.941D-07 RMSDP= 0.539D-05. It= 13 PL= 0.772D-06 DiagD=F ESCF= 1.974125 Diff=-0.269D-06 RMSDP= 0.373D-06. It= 14 PL= 0.830D-06 DiagD=F ESCF= 1.974125 Diff= 0.165D-06 RMSDP= 0.277D-06. It= 15 PL= 0.653D-06 DiagD=F ESCF= 1.974125 Diff=-0.105D-08 RMSDP= 0.593D-06. It= 16 PL= 0.105D-06 DiagD=F ESCF= 1.974125 Diff=-0.332D-08 RMSDP= 0.432D-07. Energy= 0.072549180593 NIter= 17. Dipole moment= -1.714428 -0.000786 -0.908384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033783295 0.023173388 0.015143834 2 6 -0.017661320 0.037424498 0.025730278 3 1 -0.007559637 -0.029740341 0.008152115 4 1 -0.009097186 -0.030538425 0.008325480 5 6 0.007848139 0.001610946 -0.007033290 6 8 -0.006017832 0.017471613 0.006552199 7 6 -0.006021907 -0.001003850 -0.014120033 8 8 0.008043836 0.004959643 0.003095018 9 8 0.003150246 0.006604808 0.000999408 10 6 0.025615064 -0.020681918 0.005685509 11 6 -0.033647795 -0.008318571 0.001209105 12 1 -0.000506288 0.004264509 0.010625360 13 1 0.000795545 0.004034799 0.008030346 14 6 0.023772685 0.006378535 -0.023303101 15 6 -0.061013811 0.021504469 0.019977181 16 1 0.002646817 -0.001974927 0.004499266 17 1 -0.017976942 -0.001386291 -0.014568897 18 1 -0.016669300 0.006720269 -0.001177566 19 6 -0.010672119 0.011761589 -0.029657407 20 6 0.058163041 -0.023453842 0.000520421 21 1 0.011454952 -0.024434640 -0.034833495 22 1 -0.002171139 0.000940768 0.005936566 23 1 0.013741655 -0.005317031 0.000211702 ------------------------------------------------------------------- Cartesian Forces: Max 0.061013811 RMS 0.018527527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074152733 RMS 0.009436856 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.19754 -0.01315 0.00210 0.00232 0.00521 Eigenvalues --- 0.00909 0.00989 0.01223 0.01274 0.01304 Eigenvalues --- 0.01652 0.01865 0.02268 0.02294 0.02484 Eigenvalues --- 0.02648 0.02850 0.03009 0.03250 0.03478 Eigenvalues --- 0.03557 0.03664 0.04229 0.04394 0.04592 Eigenvalues --- 0.05020 0.05141 0.05505 0.06277 0.07676 Eigenvalues --- 0.09514 0.10563 0.10767 0.11329 0.11410 Eigenvalues --- 0.12081 0.12867 0.14749 0.16523 0.16991 Eigenvalues --- 0.23938 0.26690 0.28766 0.29101 0.31473 Eigenvalues --- 0.32182 0.33867 0.34643 0.35318 0.36042 Eigenvalues --- 0.36183 0.36505 0.37325 0.39266 0.41760 Eigenvalues --- 0.43421 0.48425 0.49455 0.69463 0.71253 Eigenvalues --- 0.76704 0.89190 1.050221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16760 -0.00707 -0.01665 -0.00109 -0.05822 R6 R7 R8 R9 R10 1 0.17579 -0.03806 0.02219 0.09684 0.04326 R11 R12 R13 R14 R15 1 -0.01338 0.00464 0.07832 0.00388 0.19874 R16 R17 R18 R19 R20 1 -0.00294 -0.13894 -0.00346 -0.15139 -0.02304 R21 R22 R23 R24 R25 1 -0.00722 0.02343 0.00555 0.02859 -0.00149 R26 R27 R28 A1 A2 1 0.00055 0.09636 0.00638 0.06313 0.04196 A3 A4 A5 A6 A7 1 -0.00517 0.03704 0.02563 0.00837 0.00753 A8 A9 A10 A11 A12 1 -0.04412 0.04003 -0.01365 -0.02625 -0.01705 A13 A14 A15 A16 A17 1 0.00622 -0.03756 0.10197 0.03146 -0.05893 A18 A19 A20 A21 A22 1 -0.01788 -0.02851 0.00614 0.02241 -0.02566 A23 A24 A25 A26 A27 1 -0.00457 0.03021 0.03371 0.00988 -0.00613 A28 A29 A30 A31 A32 1 0.14777 -0.10779 0.02622 -0.01639 -0.07789 A33 A34 A35 A36 A37 1 0.03483 0.20869 0.16948 0.03903 -0.00289 A38 A39 A40 A41 A42 1 -0.01375 -0.01422 -0.01754 0.02190 0.22750 A43 A44 A45 A46 A47 1 -0.11869 -0.09684 -0.05687 0.21038 0.14752 A48 D1 D2 D3 D4 1 0.14904 0.00645 0.08957 0.08363 -0.10275 D5 D6 D7 D8 D9 1 -0.01963 -0.02557 0.01630 0.04825 0.07856 D10 D11 D12 D13 D14 1 -0.09363 -0.06167 -0.03136 0.03438 -0.01493 D15 D16 D17 D18 D19 1 0.10749 0.05818 -0.00450 -0.04858 0.06542 D20 D21 D22 D23 D24 1 0.02134 0.04460 0.00492 -0.01608 -0.09257 D25 D26 D27 D28 D29 1 -0.05597 -0.03054 0.02523 -0.03288 -0.00636 D30 D31 D32 D33 D34 1 -0.01844 -0.01391 -0.02982 -0.02530 -0.06884 D35 D36 D37 D38 D39 1 -0.01387 -0.08062 -0.02566 0.08912 -0.00702 D40 D41 D42 D43 D44 1 0.09398 -0.00216 -0.04859 -0.04605 -0.04646 D45 D46 D47 D48 D49 1 0.04252 0.04506 0.04465 -0.18098 -0.04565 D50 D51 D52 D53 D54 1 -0.12337 0.01196 -0.09703 0.03830 -0.03110 D55 D56 D57 D58 D59 1 0.23452 0.11062 -0.18637 0.07925 -0.04465 D60 D61 D62 D63 D64 1 -0.12690 0.13872 0.01482 0.08483 -0.01761 D65 D66 D67 D68 D69 1 0.03104 0.03334 -0.06910 -0.02045 0.04664 D70 D71 D72 D73 D74 1 0.09323 -0.14727 0.17281 0.21940 -0.02110 D75 D76 D77 1 0.10427 0.15086 -0.08964 RFO step: Lambda0=9.915636331D-04 Lambda=-1.04189680D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.02900522 RMS(Int)= 0.00258588 Iteration 2 RMS(Cart)= 0.00332297 RMS(Int)= 0.00015063 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00015060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56850 0.02048 0.00000 0.00773 0.00785 2.57634 R2 2.06562 0.00540 0.00000 0.00105 0.00105 2.06667 R3 2.84409 0.01280 0.00000 0.00326 0.00333 2.84741 R4 2.06574 0.00516 0.00000 0.00099 0.00099 2.06674 R5 2.84657 0.01235 0.00000 0.00458 0.00449 2.85106 R6 4.21209 0.01542 0.00000 0.03120 0.03125 4.24334 R7 2.30328 0.00634 0.00000 0.00118 0.00121 2.30449 R8 2.65631 -0.00163 0.00000 -0.00185 -0.00173 2.65457 R9 3.25762 0.00900 0.00000 0.02537 0.02538 3.28300 R10 3.85022 0.01702 0.00000 0.03952 0.03952 3.88974 R11 2.30083 0.00193 0.00000 0.00058 0.00068 2.30151 R12 2.65720 -0.00137 0.00000 -0.00208 -0.00197 2.65523 R13 3.92687 0.00273 0.00000 0.00832 0.00847 3.93533 R14 4.21831 0.01063 0.00000 0.03133 0.03119 4.24950 R15 2.71432 -0.01993 0.00000 -0.00809 -0.00796 2.70636 R16 2.07766 0.00041 0.00000 -0.00066 -0.00066 2.07699 R17 2.55464 0.01691 0.00000 0.00671 0.00680 2.56144 R18 2.07745 0.00036 0.00000 -0.00075 -0.00075 2.07670 R19 2.55585 0.01910 0.00000 0.00713 0.00718 2.56303 R20 2.80435 -0.00316 0.00000 0.00618 0.00620 2.81055 R21 2.08369 0.00370 0.00000 0.00059 0.00059 2.08428 R22 2.12234 -0.00130 0.00000 0.00266 0.00252 2.12486 R23 2.11147 -0.00658 0.00000 -0.00257 -0.00257 2.10890 R24 3.57846 -0.07415 0.00000 -0.23415 -0.23455 3.34391 R25 2.80277 -0.00400 0.00000 0.00539 0.00529 2.80807 R26 2.08374 0.00302 0.00000 0.00067 0.00067 2.08441 R27 2.13574 0.00142 0.00000 0.00418 0.00410 2.13984 R28 2.10907 -0.00559 0.00000 -0.00159 -0.00159 2.10749 A1 2.27774 -0.00116 0.00000 -0.00052 -0.00098 2.27676 A2 1.87363 -0.00768 0.00000 -0.00359 -0.00356 1.87007 A3 1.80732 0.01833 0.00000 0.03058 0.03048 1.83780 A4 2.28324 -0.00013 0.00000 0.00288 0.00244 2.28569 A5 1.87807 -0.00364 0.00000 -0.00244 -0.00242 1.87565 A6 1.87001 -0.00879 0.00000 -0.02225 -0.02216 1.84784 A7 1.79609 0.01395 0.00000 0.02611 0.02593 1.82203 A8 2.12977 0.00918 0.00000 0.02003 0.01971 2.14948 A9 2.34469 -0.00385 0.00000 -0.00205 -0.00213 2.34256 A10 1.89885 0.00462 0.00000 0.00319 0.00317 1.90202 A11 2.03964 -0.00077 0.00000 -0.00115 -0.00106 2.03858 A12 1.73011 -0.00692 0.00000 -0.02229 -0.02219 1.70792 A13 2.34754 -0.00184 0.00000 -0.00107 -0.00108 2.34646 A14 1.90234 0.00678 0.00000 0.00452 0.00442 1.90676 A15 1.62065 -0.00054 0.00000 0.00123 0.00137 1.62202 A16 2.03330 -0.00495 0.00000 -0.00346 -0.00337 2.02993 A17 1.71836 -0.00599 0.00000 -0.02150 -0.02143 1.69693 A18 1.87155 -0.00018 0.00000 -0.00196 -0.00195 1.86960 A19 2.06658 0.00332 0.00000 0.00875 0.00884 2.07542 A20 2.07997 -0.00552 0.00000 -0.01283 -0.01302 2.06695 A21 2.13663 0.00220 0.00000 0.00408 0.00418 2.14080 A22 2.06686 0.00293 0.00000 0.00909 0.00917 2.07602 A23 2.07831 -0.00508 0.00000 -0.01383 -0.01399 2.06432 A24 2.13801 0.00214 0.00000 0.00474 0.00482 2.14284 A25 2.13736 0.00124 0.00000 -0.00456 -0.00469 2.13267 A26 2.10989 -0.00549 0.00000 -0.00223 -0.00214 2.10776 A27 1.95185 0.00752 0.00000 0.01433 0.01420 1.96606 A28 1.87380 -0.00891 0.00000 -0.02197 -0.02215 1.85165 A29 1.88646 0.00492 0.00000 0.00062 0.00086 1.88731 A30 1.83006 0.01075 0.00000 0.03740 0.03749 1.86755 A31 1.88676 0.00588 0.00000 0.00523 0.00525 1.89201 A32 1.99062 0.00302 0.00000 0.00865 0.00864 1.99927 A33 1.98960 -0.01530 0.00000 -0.02965 -0.02972 1.95988 A34 2.02953 -0.00187 0.00000 0.00204 0.00198 2.03150 A35 2.50341 -0.00187 0.00000 -0.00233 -0.00233 2.50108 A36 2.14763 0.00319 0.00000 -0.00031 -0.00054 2.14709 A37 2.10732 -0.00540 0.00000 -0.00347 -0.00341 2.10391 A38 1.94413 0.00582 0.00000 0.01157 0.01156 1.95568 A39 1.89120 0.00793 0.00000 0.02561 0.02552 1.91671 A40 1.99948 0.00447 0.00000 0.01381 0.01384 2.01332 A41 1.93299 -0.01218 0.00000 -0.02068 -0.02064 1.91235 A42 1.84003 -0.01181 0.00000 -0.02427 -0.02421 1.81582 A43 1.91635 0.00484 0.00000 0.00106 0.00110 1.91746 A44 1.88088 0.00703 0.00000 0.00413 0.00416 1.88504 A45 1.25761 -0.00168 0.00000 -0.01163 -0.01156 1.24606 A46 1.65673 -0.00161 0.00000 0.00498 0.00491 1.66164 A47 2.36196 -0.00127 0.00000 0.00130 0.00121 2.36317 A48 2.84843 -0.00289 0.00000 -0.00748 -0.00745 2.84098 D1 0.00269 0.00040 0.00000 0.00098 0.00104 0.00373 D2 2.19691 0.01878 0.00000 0.04421 0.04415 2.24106 D3 3.12478 0.01565 0.00000 0.04095 0.04076 -3.11764 D4 -2.19887 -0.01896 0.00000 -0.04461 -0.04445 -2.24333 D5 -0.00466 -0.00058 0.00000 -0.00139 -0.00134 -0.00600 D6 0.92322 -0.00370 0.00000 -0.00464 -0.00473 0.91849 D7 -3.11799 0.00382 0.00000 0.01192 0.01189 -3.10611 D8 0.01857 0.00275 0.00000 0.00741 0.00738 0.02596 D9 -1.72597 0.00856 0.00000 0.02933 0.02922 -1.69675 D10 0.70724 -0.00329 0.00000 -0.00884 -0.00898 0.69826 D11 -2.43938 -0.00435 0.00000 -0.01335 -0.01348 -2.45286 D12 2.09927 0.00146 0.00000 0.00857 0.00835 2.10762 D13 3.12753 -0.00302 0.00000 -0.00886 -0.00887 3.11865 D14 -0.01061 -0.00170 0.00000 -0.00500 -0.00504 -0.01565 D15 -0.69605 0.00502 0.00000 0.01353 0.01354 -0.68251 D16 2.44899 0.00634 0.00000 0.01739 0.01738 2.46638 D17 -2.18807 -0.00370 0.00000 -0.01381 -0.01377 -2.20183 D18 1.14296 -0.00314 0.00000 -0.00970 -0.00969 1.13327 D19 0.93612 0.00982 0.00000 0.02169 0.02188 0.95800 D20 -2.01604 0.01038 0.00000 0.02580 0.02596 -1.99009 D21 0.02203 0.00341 0.00000 0.00952 0.00954 0.03157 D22 -3.11679 0.00448 0.00000 0.01262 0.01262 -3.10417 D23 -1.54730 0.00458 0.00000 0.01194 0.01198 -1.53532 D24 1.50555 0.00345 0.00000 0.01048 0.01041 1.51596 D25 -0.02491 -0.00384 0.00000 -0.01043 -0.01042 -0.03533 D26 3.11268 -0.00469 0.00000 -0.01402 -0.01401 3.09867 D27 1.65053 -0.00533 0.00000 -0.01604 -0.01595 1.63458 D28 0.31982 0.00304 0.00000 -0.00229 -0.00229 0.31753 D29 -1.59460 -0.00313 0.00000 -0.00482 -0.00479 -1.59940 D30 -0.11982 0.00219 0.00000 0.00605 0.00596 -0.11386 D31 3.02586 0.00338 0.00000 0.00642 0.00653 3.03239 D32 3.02427 0.00201 0.00000 0.00857 0.00828 3.03255 D33 -0.11323 0.00320 0.00000 0.00894 0.00885 -0.10438 D34 0.70948 -0.01261 0.00000 -0.03428 -0.03403 0.67544 D35 -2.89846 -0.00172 0.00000 -0.01095 -0.01076 -2.90922 D36 -2.42951 -0.01280 0.00000 -0.03166 -0.03162 -2.46114 D37 0.24574 -0.00191 0.00000 -0.00834 -0.00836 0.23738 D38 -0.69940 0.01389 0.00000 0.03839 0.03795 -0.66146 D39 2.90644 0.00345 0.00000 0.01508 0.01474 2.92118 D40 2.44645 0.01513 0.00000 0.03877 0.03854 2.48499 D41 -0.23089 0.00469 0.00000 0.01546 0.01533 -0.21556 D42 2.89961 -0.00302 0.00000 -0.00086 -0.00128 2.89833 D43 -1.35207 0.00174 0.00000 -0.00584 -0.00610 -1.35818 D44 0.77640 -0.00774 0.00000 -0.01969 -0.01978 0.75662 D45 -0.66877 0.00359 0.00000 0.01709 0.01676 -0.65200 D46 1.36274 0.00836 0.00000 0.01211 0.01194 1.37468 D47 -2.79198 -0.00113 0.00000 -0.00173 -0.00173 -2.79371 D48 -0.97802 0.00265 0.00000 -0.00779 -0.00765 -0.98567 D49 -0.55524 0.00020 0.00000 -0.00748 -0.00743 -0.56267 D50 -3.00933 -0.00147 0.00000 0.00023 0.00015 -3.00918 D51 -2.58655 -0.00393 0.00000 0.00054 0.00037 -2.58617 D52 1.04137 0.01183 0.00000 0.02891 0.02892 1.07029 D53 1.46415 0.00937 0.00000 0.02922 0.02914 1.49329 D54 -0.19939 0.00055 0.00000 0.00065 0.00068 -0.19871 D55 1.84916 -0.00613 0.00000 -0.00386 -0.00345 1.84571 D56 -2.30233 -0.00303 0.00000 -0.00434 -0.00401 -2.30634 D57 -2.24420 0.00293 0.00000 -0.00106 -0.00142 -2.24562 D58 -0.19564 -0.00375 0.00000 -0.00557 -0.00555 -0.20119 D59 1.93605 -0.00065 0.00000 -0.00605 -0.00611 1.92994 D60 1.86027 0.00525 0.00000 0.00961 0.00921 1.86948 D61 -2.37436 -0.00142 0.00000 0.00510 0.00508 -2.36927 D62 -0.24267 0.00168 0.00000 0.00462 0.00452 -0.23815 D63 -0.48429 0.00645 0.00000 0.01721 0.01728 -0.46701 D64 -2.63253 0.00363 0.00000 0.00082 0.00117 -2.63136 D65 1.62897 -0.00059 0.00000 0.00845 0.00857 1.63754 D66 3.08529 -0.00091 0.00000 -0.00092 -0.00096 3.08432 D67 0.93704 -0.00374 0.00000 -0.01730 -0.01707 0.91997 D68 -1.08464 -0.00796 0.00000 -0.00968 -0.00967 -1.09432 D69 -1.26762 -0.00877 0.00000 -0.01782 -0.01771 -1.28532 D70 -1.00765 -0.00778 0.00000 -0.02343 -0.02329 -1.03095 D71 -1.93624 -0.00309 0.00000 -0.01221 -0.01210 -1.94834 D72 0.80992 -0.00440 0.00000 0.00535 0.00521 0.81513 D73 1.06988 -0.00340 0.00000 -0.00026 -0.00037 1.06951 D74 0.14129 0.00128 0.00000 0.01096 0.01082 0.15211 D75 2.85577 -0.00142 0.00000 -0.00365 -0.00361 2.85216 D76 3.11574 -0.00042 0.00000 -0.00927 -0.00920 3.10654 D77 2.18715 0.00426 0.00000 0.00195 0.00199 2.18914 Item Value Threshold Converged? Maximum Force 0.074153 0.000450 NO RMS Force 0.009437 0.000300 NO Maximum Displacement 0.169726 0.001800 NO RMS Displacement 0.031840 0.001200 NO Predicted change in Energy=-3.144598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600558 -3.338040 -0.479805 2 6 0 -0.713260 -2.975042 -0.508423 3 1 0 1.270936 -3.509741 0.367045 4 1 0 -1.416597 -2.764100 0.302091 5 6 0 -0.834629 -1.786117 -1.429263 6 8 0 -1.766707 -1.101015 -1.815276 7 6 0 1.342506 -2.392811 -1.388903 8 8 0 2.502003 -2.287292 -1.746304 9 8 0 0.440026 -1.454730 -1.917864 10 6 0 -1.456398 -5.858661 -1.203831 11 6 0 -0.058039 -6.154247 -1.112925 12 1 0 -2.181802 -6.611309 -0.864232 13 1 0 0.258726 -7.077474 -0.607968 14 6 0 0.821204 -5.273754 -1.652561 15 6 0 0.544156 -4.556932 -2.925908 16 1 0 1.899421 -5.346092 -1.431835 17 1 0 1.300365 -3.727039 -2.987283 18 1 0 0.727721 -5.263981 -3.769592 19 6 0 -1.830666 -4.659359 -1.712612 20 6 0 -1.138843 -4.014524 -2.858762 21 1 0 -1.284237 -2.906024 -2.678997 22 1 0 -2.868353 -4.302357 -1.601194 23 1 0 -1.655136 -4.279954 -3.810988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363343 0.000000 3 H 1.093637 2.233692 0.000000 4 H 2.238232 1.093669 2.789810 0.000000 5 C 2.317261 1.508715 3.260523 2.071889 0.000000 6 O 3.520186 2.515869 4.448794 2.715082 1.219483 7 C 1.506787 2.310933 2.082308 3.257294 2.260448 8 O 2.514674 3.513298 2.734255 4.447324 3.388924 9 O 2.375004 2.372329 3.183440 3.176429 1.404740 10 C 3.332989 3.057958 3.927267 3.441757 4.125898 11 C 2.960677 3.301829 3.309063 3.916764 4.447889 12 H 4.313189 3.937722 4.801788 4.092293 5.041489 13 H 3.757212 4.217181 3.834571 4.715942 5.465200 14 C 2.273990 2.991272 2.718972 3.889316 3.867203 15 C 2.733551 3.150826 3.531056 4.180763 3.437791 16 H 2.574039 3.647008 2.646346 4.546334 4.488703 17 H 2.632204 3.280995 3.361487 4.373684 3.279146 18 H 3.814200 4.236849 4.525948 5.236994 4.473658 19 C 3.029282 2.352784 3.907241 2.796871 3.054160 20 C 3.023670 2.604945 4.058038 3.410527 2.664922 21 H 2.928402 2.245478 4.021412 2.987398 1.737289 22 H 3.771042 2.756871 4.651443 2.845403 3.239916 23 H 4.131844 3.673808 5.158593 4.390004 3.544724 6 7 8 9 10 6 O 0.000000 7 C 3.393779 0.000000 8 O 4.431015 1.217909 0.000000 9 O 2.237255 1.405086 2.230323 0.000000 10 C 4.806803 4.458726 5.358908 4.847771 0.000000 11 C 5.380334 4.023194 4.680633 4.793897 1.432146 12 H 5.607150 5.521934 6.435309 5.880003 1.099098 13 H 6.424799 4.871398 5.410541 5.776154 2.186826 14 C 4.912790 2.939576 3.428240 3.847158 2.393940 15 C 4.303133 2.771853 3.221164 3.263534 2.943173 16 H 5.622117 3.005640 3.133410 4.184347 3.402386 17 H 4.204346 2.082489 2.248741 2.654661 3.914621 18 H 5.231807 3.780114 4.012786 4.245240 3.421571 19 C 3.560399 3.912934 4.939621 3.932914 1.355456 20 C 3.157786 3.308706 4.180508 3.151295 2.498095 21 H 2.058360 2.971113 3.948210 2.378794 3.305121 22 H 3.392351 4.628474 5.737793 4.376600 2.138597 23 H 3.755126 4.291115 5.051280 3.994436 3.054354 11 12 13 14 15 11 C 0.000000 12 H 2.186577 0.000000 13 H 1.098942 2.497830 0.000000 14 C 1.356298 3.380616 2.158927 0.000000 15 C 2.490172 3.987709 3.436197 1.487279 0.000000 16 H 2.141604 4.310374 2.523553 1.102952 2.166049 17 H 3.354074 4.995182 4.239289 2.098429 1.124429 18 H 2.909961 4.326862 3.674859 2.119117 1.115983 19 C 2.395103 2.157118 3.381284 2.722775 2.668775 20 C 2.965551 3.436453 4.049807 2.623426 1.769520 21 H 3.808818 4.222338 4.906210 3.330555 2.475780 22 H 3.400847 2.519073 4.297255 3.815636 3.669454 23 H 3.652838 3.794201 4.663510 3.432011 2.386832 16 17 18 19 20 16 H 0.000000 17 H 2.323708 0.000000 18 H 2.616244 1.817174 0.000000 19 C 3.803155 3.506759 3.337975 0.000000 20 C 3.611127 2.459451 2.423801 1.485965 0.000000 21 H 4.200598 2.729336 3.285930 2.075251 1.132355 22 H 4.883618 4.430625 4.307948 1.103022 2.157668 23 H 4.408162 3.117561 2.578377 2.139612 1.115234 21 22 23 21 H 0.000000 22 H 2.370828 0.000000 23 H 1.818421 2.521029 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 0.335049 0.669417 -1.136473 2 6 0 0.370459 -0.693446 -1.128982 3 1 0 0.321774 1.374245 -1.972586 4 1 0 0.397277 -1.414459 -1.950890 5 6 0 1.504085 -1.112034 -0.225711 6 8 0 1.947776 -2.187616 0.139529 7 6 0 1.440463 1.147512 -0.230996 8 8 0 1.826304 2.241734 0.139286 9 8 0 2.138213 0.037450 0.274150 10 6 0 -2.600167 -0.729592 -0.404287 11 6 0 -2.550378 0.699993 -0.473912 12 1 0 -3.509013 -1.246767 -0.742734 13 1 0 -3.374853 1.237756 -0.962507 14 6 0 -1.478340 1.332560 0.064731 15 6 0 -0.836885 0.871412 1.324841 16 1 0 -1.290490 2.399624 -0.141644 17 1 0 0.151571 1.404087 1.384457 18 1 0 -1.470244 1.207222 2.180122 19 6 0 -1.521636 -1.389804 0.083723 20 6 0 -0.717447 -0.891502 1.229614 21 1 0 0.321327 -1.297228 1.033240 22 1 0 -1.426794 -2.481141 -0.045300 23 1 0 -1.090110 -1.342978 2.178844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638853 0.8417216 0.6310547 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 421.9622614513 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= 14.955086 Diff= 0.106D+02 RMSDP= 0.188D+00. It= 2 PL= 0.497D-01 DiagD=T ESCF= 2.126771 Diff=-0.128D+02 RMSDP= 0.521D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= 1.231402 Diff=-0.895D+00 RMSDP= 0.243D-02. It= 4 PL= 0.322D-02 DiagD=F ESCF= 1.092347 Diff=-0.139D+00 RMSDP= 0.302D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= 1.131882 Diff= 0.395D-01 RMSDP= 0.133D-03. It= 6 PL= 0.618D-03 DiagD=F ESCF= 1.131467 Diff=-0.415D-03 RMSDP= 0.141D-03. It= 7 PL= 0.733D-04 DiagD=F ESCF= 1.131184 Diff=-0.283D-03 RMSDP= 0.221D-04. It= 8 PL= 0.417D-04 DiagD=F ESCF= 1.131304 Diff= 0.120D-03 RMSDP= 0.159D-04. It= 9 PL= 0.306D-04 DiagD=F ESCF= 1.131301 Diff=-0.385D-05 RMSDP= 0.304D-04. It= 10 PL= 0.790D-05 DiagD=F ESCF= 1.131292 Diff=-0.897D-05 RMSDP= 0.321D-05. It= 11 PL= 0.759D-05 DiagD=F ESCF= 1.131297 Diff= 0.491D-05 RMSDP= 0.237D-05. It= 12 PL= 0.536D-05 DiagD=F ESCF= 1.131296 Diff=-0.846D-07 RMSDP= 0.540D-05. It= 13 PL= 0.597D-06 DiagD=F ESCF= 1.131296 Diff=-0.266D-06 RMSDP= 0.269D-06. It= 14 PL= 0.632D-06 DiagD=F ESCF= 1.131296 Diff= 0.171D-06 RMSDP= 0.202D-06. It= 15 PL= 0.485D-06 DiagD=F ESCF= 1.131296 Diff=-0.593D-09 RMSDP= 0.374D-06. It= 16 PL= 0.133D-06 DiagD=F ESCF= 1.131296 Diff=-0.140D-08 RMSDP= 0.450D-07. Energy= 0.041575189970 NIter= 17. Dipole moment= -1.706539 0.000747 -0.908017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028529531 0.024653624 0.013673237 2 6 -0.013675667 0.036271479 0.023141610 3 1 -0.007638757 -0.027338469 0.005522526 4 1 -0.007497070 -0.028766626 0.005995611 5 6 0.004416724 0.000790002 -0.004361851 6 8 -0.004927735 0.015216937 0.006528737 7 6 -0.003733076 -0.002527029 -0.010862599 8 8 0.007616700 0.004285470 0.003283619 9 8 0.002451341 0.005686252 0.001279973 10 6 0.020026179 -0.016073277 0.004040269 11 6 -0.026127612 -0.006564559 0.000184376 12 1 -0.000410073 0.004583559 0.009954985 13 1 0.000914075 0.004132072 0.007351431 14 6 0.022316920 0.001552892 -0.019060037 15 6 -0.064834057 0.023928797 0.020380372 16 1 0.001962922 -0.001686721 0.003172633 17 1 -0.016405226 -0.001077041 -0.015342331 18 1 -0.011944510 0.004821349 -0.001504579 19 6 -0.012908517 0.007182040 -0.025552314 20 6 0.063012374 -0.023653526 0.002017652 21 1 0.011516984 -0.022414309 -0.034462618 22 1 -0.001525842 0.000859164 0.004726252 23 1 0.008864391 -0.003862079 -0.000106955 ------------------------------------------------------------------- Cartesian Forces: Max 0.064834057 RMS 0.017730771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071486429 RMS 0.008548209 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.19727 -0.00290 0.00211 0.00254 0.00546 Eigenvalues --- 0.00908 0.00985 0.01223 0.01272 0.01385 Eigenvalues --- 0.01668 0.01865 0.02262 0.02317 0.02476 Eigenvalues --- 0.02669 0.02858 0.03031 0.03283 0.03479 Eigenvalues --- 0.03532 0.03925 0.04310 0.04416 0.04663 Eigenvalues --- 0.05035 0.05134 0.05588 0.06262 0.07678 Eigenvalues --- 0.09508 0.10543 0.10768 0.11325 0.11410 Eigenvalues --- 0.12071 0.12854 0.14754 0.16502 0.16966 Eigenvalues --- 0.23928 0.26671 0.28755 0.29093 0.31475 Eigenvalues --- 0.32276 0.33862 0.34640 0.35320 0.36034 Eigenvalues --- 0.36181 0.36504 0.37325 0.39258 0.41758 Eigenvalues --- 0.43440 0.48416 0.49441 0.69421 0.71256 Eigenvalues --- 0.76698 0.89158 1.050081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16439 -0.00707 -0.01539 -0.00111 -0.05839 R6 R7 R8 R9 R10 1 0.17708 -0.03828 0.02052 0.09751 0.04346 R11 R12 R13 R14 R15 1 -0.01334 0.00365 0.07859 0.00426 0.19692 R16 R17 R18 R19 R20 1 -0.00296 -0.14003 -0.00349 -0.15173 -0.02229 R21 R22 R23 R24 R25 1 -0.00724 0.02285 0.00537 0.02224 -0.00100 R26 R27 R28 A1 A2 1 0.00053 0.09585 0.00621 0.06069 0.04038 A3 A4 A5 A6 A7 1 -0.00571 0.03497 0.02569 0.00866 0.00674 A8 A9 A10 A11 A12 1 -0.04498 0.04032 -0.01389 -0.02615 -0.01723 A13 A14 A15 A16 A17 1 0.00705 -0.03785 0.10120 0.03103 -0.05806 A18 A19 A20 A21 A22 1 -0.01646 -0.02755 0.00430 0.02330 -0.02504 A23 A24 A25 A26 A27 1 -0.00574 0.03076 0.03417 0.00836 -0.00674 A28 A29 A30 A31 A32 1 0.14446 -0.10783 0.02694 -0.01771 -0.07744 A33 A34 A35 A36 A37 1 0.03467 0.20909 0.16819 0.03914 -0.00362 A38 A39 A40 A41 A42 1 -0.01417 -0.01449 -0.01677 0.02257 0.22292 A43 A44 A45 A46 A47 1 -0.11863 -0.09774 -0.05604 0.21135 0.14977 A48 D1 D2 D3 D4 1 0.14911 0.00628 0.09042 0.08356 -0.10368 D5 D6 D7 D8 D9 1 -0.01954 -0.02641 0.01652 0.04838 0.07763 D10 D11 D12 D13 D14 1 -0.09398 -0.06211 -0.03286 0.03442 -0.01513 D15 D16 D17 D18 D19 1 0.10794 0.05839 -0.00431 -0.04555 0.06431 D20 D21 D22 D23 D24 1 0.02306 0.04476 0.00467 -0.01607 -0.08924 D25 D26 D27 D28 D29 1 -0.05596 -0.03065 0.02523 -0.04023 -0.01158 D30 D31 D32 D33 D34 1 -0.01803 -0.01391 -0.02902 -0.02490 -0.06961 D35 D36 D37 D38 D39 1 -0.01455 -0.08089 -0.02583 0.09040 -0.00567 D40 D41 D42 D43 D44 1 0.09485 -0.00122 -0.04595 -0.04529 -0.04863 D45 D46 D47 D48 D49 1 0.04557 0.04624 0.04289 -0.18470 -0.04656 D50 D51 D52 D53 D54 1 -0.12488 0.01326 -0.09871 0.03943 -0.03140 D55 D56 D57 D58 D59 1 0.23318 0.10994 -0.18415 0.08043 -0.04281 D60 D61 D62 D63 D64 1 -0.12636 0.13822 0.01498 0.08718 -0.01942 D65 D66 D67 D68 D69 1 0.03094 0.03522 -0.07137 -0.02102 0.04870 D70 D71 D72 D73 D74 1 0.09234 -0.14784 0.17620 0.21984 -0.02033 D75 D76 D77 1 0.10663 0.15027 -0.08991 RFO step: Lambda0=3.677402424D-04 Lambda=-9.11073214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.02943110 RMS(Int)= 0.00232532 Iteration 2 RMS(Cart)= 0.00301670 RMS(Int)= 0.00015451 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00015449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57634 0.01561 0.00000 0.00854 0.00862 2.58496 R2 2.06667 0.00389 0.00000 0.00054 0.00054 2.06722 R3 2.84741 0.00931 0.00000 0.00153 0.00159 2.84900 R4 2.06674 0.00372 0.00000 0.00041 0.00041 2.06714 R5 2.85106 0.00910 0.00000 0.00287 0.00275 2.85381 R6 4.24334 0.01372 0.00000 0.03179 0.03184 4.27518 R7 2.30449 0.00476 0.00000 0.00110 0.00107 2.30556 R8 2.65457 -0.00111 0.00000 -0.00111 -0.00097 2.65360 R9 3.28300 0.00884 0.00000 0.02893 0.02897 3.31197 R10 3.88974 0.01566 0.00000 0.04147 0.04148 3.93122 R11 2.30151 0.00142 0.00000 0.00060 0.00070 2.30221 R12 2.65523 -0.00089 0.00000 -0.00095 -0.00083 2.65440 R13 3.93533 0.00310 0.00000 0.01262 0.01278 3.94811 R14 4.24950 0.01022 0.00000 0.03404 0.03389 4.28339 R15 2.70636 -0.01454 0.00000 -0.00747 -0.00734 2.69902 R16 2.07699 0.00021 0.00000 -0.00073 -0.00073 2.07626 R17 2.56144 0.01316 0.00000 0.00744 0.00751 2.56895 R18 2.07670 0.00017 0.00000 -0.00079 -0.00079 2.07590 R19 2.56303 0.01470 0.00000 0.00778 0.00784 2.57087 R20 2.81055 -0.00115 0.00000 0.00887 0.00890 2.81945 R21 2.08428 0.00266 0.00000 -0.00012 -0.00012 2.08416 R22 2.12486 -0.00029 0.00000 0.00437 0.00422 2.12909 R23 2.10890 -0.00388 0.00000 0.00172 0.00172 2.11062 R24 3.34391 -0.07149 0.00000 -0.23049 -0.23088 3.11303 R25 2.80807 -0.00177 0.00000 0.00797 0.00786 2.81592 R26 2.08441 0.00219 0.00000 -0.00006 -0.00006 2.08435 R27 2.13984 0.00166 0.00000 0.00447 0.00439 2.14423 R28 2.10749 -0.00309 0.00000 0.00246 0.00246 2.10995 A1 2.27676 -0.00145 0.00000 -0.00360 -0.00411 2.27265 A2 1.87007 -0.00566 0.00000 -0.00278 -0.00275 1.86732 A3 1.83780 0.01581 0.00000 0.03187 0.03181 1.86961 A4 2.28569 -0.00034 0.00000 0.00094 0.00047 2.28616 A5 1.87565 -0.00277 0.00000 -0.00215 -0.00214 1.87351 A6 1.84784 -0.00797 0.00000 -0.02185 -0.02179 1.82605 A7 1.82203 0.01221 0.00000 0.02694 0.02676 1.84879 A8 2.14948 0.00806 0.00000 0.02017 0.01980 2.16928 A9 2.34256 -0.00302 0.00000 -0.00206 -0.00213 2.34043 A10 1.90202 0.00341 0.00000 0.00242 0.00242 1.90444 A11 2.03858 -0.00040 0.00000 -0.00038 -0.00032 2.03827 A12 1.70792 -0.00662 0.00000 -0.02165 -0.02154 1.68638 A13 2.34646 -0.00132 0.00000 -0.00035 -0.00035 2.34611 A14 1.90676 0.00502 0.00000 0.00334 0.00324 1.91000 A15 1.62202 -0.00022 0.00000 0.00043 0.00056 1.62258 A16 2.02993 -0.00370 0.00000 -0.00302 -0.00294 2.02700 A17 1.69693 -0.00576 0.00000 -0.01987 -0.01981 1.67712 A18 1.86960 -0.00014 0.00000 -0.00121 -0.00122 1.86838 A19 2.07542 0.00314 0.00000 0.00857 0.00865 2.08408 A20 2.06695 -0.00491 0.00000 -0.01159 -0.01176 2.05519 A21 2.14080 0.00177 0.00000 0.00302 0.00311 2.14391 A22 2.07602 0.00287 0.00000 0.00893 0.00899 2.08502 A23 2.06432 -0.00464 0.00000 -0.01246 -0.01259 2.05173 A24 2.14284 0.00176 0.00000 0.00352 0.00358 2.14642 A25 2.13267 0.00007 0.00000 -0.00733 -0.00747 2.12520 A26 2.10776 -0.00380 0.00000 0.00064 0.00074 2.10850 A27 1.96606 0.00657 0.00000 0.01367 0.01355 1.97961 A28 1.85165 -0.00841 0.00000 -0.02376 -0.02396 1.82768 A29 1.88731 0.00363 0.00000 -0.00190 -0.00182 1.88549 A30 1.86755 0.01085 0.00000 0.03797 0.03808 1.90563 A31 1.89201 0.00438 0.00000 0.00036 0.00039 1.89240 A32 1.99927 0.00294 0.00000 0.00999 0.00996 2.00922 A33 1.95988 -0.01297 0.00000 -0.02282 -0.02288 1.93700 A34 2.03150 -0.00167 0.00000 -0.00253 -0.00263 2.02888 A35 2.50108 -0.00197 0.00000 -0.00679 -0.00679 2.49429 A36 2.14709 0.00176 0.00000 -0.00334 -0.00357 2.14352 A37 2.10391 -0.00391 0.00000 -0.00087 -0.00081 2.10310 A38 1.95568 0.00526 0.00000 0.01180 0.01180 1.96748 A39 1.91671 0.00774 0.00000 0.02591 0.02583 1.94254 A40 2.01332 0.00428 0.00000 0.01342 0.01343 2.02675 A41 1.91235 -0.00987 0.00000 -0.01298 -0.01293 1.89943 A42 1.81582 -0.01061 0.00000 -0.02640 -0.02631 1.78951 A43 1.91746 0.00354 0.00000 -0.00115 -0.00122 1.91624 A44 1.88504 0.00526 0.00000 0.00033 0.00029 1.88533 A45 1.24606 -0.00218 0.00000 -0.01232 -0.01226 1.23379 A46 1.66164 -0.00112 0.00000 0.00137 0.00125 1.66289 A47 2.36317 -0.00119 0.00000 -0.00240 -0.00258 2.36059 A48 2.84098 -0.00307 0.00000 -0.01161 -0.01160 2.82937 D1 0.00373 0.00046 0.00000 0.00122 0.00129 0.00503 D2 2.24106 0.01724 0.00000 0.04541 0.04530 2.28636 D3 -3.11764 0.01482 0.00000 0.04316 0.04292 -3.07472 D4 -2.24333 -0.01729 0.00000 -0.04537 -0.04515 -2.28847 D5 -0.00600 -0.00051 0.00000 -0.00118 -0.00114 -0.00714 D6 0.91849 -0.00292 0.00000 -0.00343 -0.00353 0.91496 D7 -3.10611 0.00361 0.00000 0.01183 0.01181 -3.09430 D8 0.02596 0.00255 0.00000 0.00706 0.00704 0.03300 D9 -1.69675 0.00823 0.00000 0.02771 0.02760 -1.66915 D10 0.69826 -0.00315 0.00000 -0.00816 -0.00833 0.68993 D11 -2.45286 -0.00422 0.00000 -0.01292 -0.01310 -2.46595 D12 2.10762 0.00146 0.00000 0.00772 0.00746 2.11508 D13 3.11865 -0.00292 0.00000 -0.00967 -0.00968 3.10898 D14 -0.01565 -0.00162 0.00000 -0.00500 -0.00504 -0.02069 D15 -0.68251 0.00465 0.00000 0.01256 0.01259 -0.66992 D16 2.46638 0.00596 0.00000 0.01723 0.01722 2.48360 D17 -2.20183 -0.00378 0.00000 -0.01375 -0.01370 -2.21553 D18 1.13327 -0.00293 0.00000 -0.00838 -0.00843 1.12484 D19 0.95800 0.00928 0.00000 0.02431 0.02456 0.98256 D20 -1.99009 0.01013 0.00000 0.02968 0.02983 -1.96026 D21 0.03157 0.00320 0.00000 0.00930 0.00933 0.04089 D22 -3.10417 0.00426 0.00000 0.01306 0.01307 -3.09110 D23 -1.53532 0.00433 0.00000 0.01228 0.01231 -1.52301 D24 1.51596 0.00345 0.00000 0.01323 0.01308 1.52904 D25 -0.03533 -0.00359 0.00000 -0.01010 -0.01010 -0.04544 D26 3.09867 -0.00444 0.00000 -0.01388 -0.01388 3.08479 D27 1.63458 -0.00510 0.00000 -0.01632 -0.01623 1.61835 D28 0.31753 0.00193 0.00000 -0.00330 -0.00319 0.31434 D29 -1.59940 -0.00254 0.00000 -0.00476 -0.00463 -1.60402 D30 -0.11386 0.00206 0.00000 0.00676 0.00665 -0.10721 D31 3.03239 0.00332 0.00000 0.00918 0.00925 3.04164 D32 3.03255 0.00181 0.00000 0.00746 0.00716 3.03971 D33 -0.10438 0.00306 0.00000 0.00988 0.00976 -0.09462 D34 0.67544 -0.01160 0.00000 -0.03354 -0.03334 0.64210 D35 -2.90922 -0.00181 0.00000 -0.00978 -0.00961 -2.91883 D36 -2.46114 -0.01187 0.00000 -0.03283 -0.03283 -2.49397 D37 0.23738 -0.00208 0.00000 -0.00906 -0.00910 0.22829 D38 -0.66146 0.01261 0.00000 0.03611 0.03569 -0.62577 D39 2.92118 0.00329 0.00000 0.01372 0.01339 2.93457 D40 2.48499 0.01392 0.00000 0.03862 0.03838 2.52336 D41 -0.21556 0.00459 0.00000 0.01623 0.01608 -0.19948 D42 2.89833 -0.00260 0.00000 -0.00120 -0.00164 2.89669 D43 -1.35818 -0.00003 0.00000 -0.01373 -0.01392 -1.37210 D44 0.75662 -0.00730 0.00000 -0.02040 -0.02045 0.73617 D45 -0.65200 0.00379 0.00000 0.01704 0.01665 -0.63535 D46 1.37468 0.00635 0.00000 0.00451 0.00437 1.37905 D47 -2.79371 -0.00091 0.00000 -0.00216 -0.00215 -2.79587 D48 -0.98567 0.00155 0.00000 -0.00575 -0.00556 -0.99123 D49 -0.56267 -0.00054 0.00000 -0.00859 -0.00851 -0.57118 D50 -3.00918 -0.00049 0.00000 0.00841 0.00836 -3.00082 D51 -2.58617 -0.00257 0.00000 0.00557 0.00541 -2.58077 D52 1.07029 0.01101 0.00000 0.03099 0.03105 1.10134 D53 1.49329 0.00893 0.00000 0.02816 0.02810 1.52139 D54 -0.19871 0.00055 0.00000 0.00170 0.00175 -0.19697 D55 1.84571 -0.00473 0.00000 -0.00487 -0.00447 1.84124 D56 -2.30634 -0.00246 0.00000 -0.00497 -0.00468 -2.31102 D57 -2.24562 0.00201 0.00000 -0.00006 -0.00042 -2.24604 D58 -0.20119 -0.00328 0.00000 -0.00663 -0.00664 -0.20783 D59 1.92994 -0.00100 0.00000 -0.00673 -0.00685 1.92309 D60 1.86948 0.00445 0.00000 0.01037 0.01006 1.87954 D61 -2.36927 -0.00083 0.00000 0.00380 0.00384 -2.36543 D62 -0.23815 0.00144 0.00000 0.00370 0.00363 -0.23451 D63 -0.46701 0.00602 0.00000 0.01641 0.01646 -0.45055 D64 -2.63136 0.00310 0.00000 0.00219 0.00255 -2.62881 D65 1.63754 0.00094 0.00000 0.01603 0.01611 1.65364 D66 3.08432 -0.00102 0.00000 -0.00303 -0.00310 3.08123 D67 0.91997 -0.00394 0.00000 -0.01725 -0.01701 0.90296 D68 -1.09432 -0.00609 0.00000 -0.00342 -0.00345 -1.09777 D69 -1.28532 -0.00763 0.00000 -0.01810 -0.01806 -1.30338 D70 -1.03095 -0.00759 0.00000 -0.02630 -0.02614 -1.05709 D71 -1.94834 -0.00269 0.00000 -0.00702 -0.00695 -1.95530 D72 0.81513 -0.00296 0.00000 0.00337 0.00318 0.81831 D73 1.06951 -0.00292 0.00000 -0.00482 -0.00490 1.06461 D74 0.15211 0.00198 0.00000 0.01446 0.01428 0.16639 D75 2.85216 -0.00178 0.00000 -0.01072 -0.01071 2.84145 D76 3.10654 -0.00174 0.00000 -0.01892 -0.01878 3.08775 D77 2.18914 0.00316 0.00000 0.00036 0.00040 2.18954 Item Value Threshold Converged? Maximum Force 0.071486 0.000450 NO RMS Force 0.008548 0.000300 NO Maximum Displacement 0.152499 0.001800 NO RMS Displacement 0.031921 0.001200 NO Predicted change in Energy=-2.882929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601325 -3.346805 -0.468498 2 6 0 -0.717223 -2.983952 -0.498923 3 1 0 1.257617 -3.553186 0.382008 4 1 0 -1.431929 -2.808446 0.310384 5 6 0 -0.835611 -1.794311 -1.421611 6 8 0 -1.769402 -1.115178 -1.815741 7 6 0 1.340040 -2.399564 -1.379527 8 8 0 2.497449 -2.297230 -1.745771 9 8 0 0.439576 -1.457444 -1.903556 10 6 0 -1.448599 -5.842543 -1.184959 11 6 0 -0.054163 -6.138636 -1.096629 12 1 0 -2.180177 -6.576653 -0.820211 13 1 0 0.273058 -7.048238 -0.574806 14 6 0 0.813333 -5.258865 -1.666077 15 6 0 0.484826 -4.539124 -2.931021 16 1 0 1.896229 -5.324756 -1.467684 17 1 0 1.251172 -3.716071 -2.999365 18 1 0 0.647022 -5.244074 -3.782010 19 6 0 -1.809385 -4.650710 -1.730320 20 6 0 -1.081833 -4.033017 -2.874693 21 1 0 -1.242474 -2.923655 -2.698605 22 1 0 -2.844229 -4.281377 -1.633975 23 1 0 -1.583667 -4.306761 -3.833796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367903 0.000000 3 H 1.093925 2.236082 0.000000 4 H 2.242902 1.093885 2.791671 0.000000 5 C 2.320225 1.510170 3.275406 2.093769 0.000000 6 O 3.523573 2.516626 4.465067 2.738878 1.220052 7 C 1.507627 2.312856 2.107283 3.272124 2.258662 8 O 2.515616 3.515727 2.764426 4.464205 3.386340 9 O 2.378075 2.375164 3.207043 3.198322 1.404226 10 C 3.308205 3.029373 3.875584 3.382614 4.101212 11 C 2.935734 3.278556 3.254487 3.868862 4.425995 12 H 4.276958 3.892423 4.733404 4.004685 5.004031 13 H 3.717481 4.183878 3.755028 4.654716 5.435988 14 C 2.266080 2.979947 2.702107 3.866802 3.844725 15 C 2.738469 3.127072 3.541953 4.144381 3.399392 16 H 2.566601 3.639780 2.639630 4.535414 4.464204 17 H 2.638929 3.265392 3.385299 4.356288 3.246094 18 H 3.818518 4.212834 4.535523 5.196346 4.435149 19 C 3.017265 2.342485 3.882395 2.775047 3.033570 20 C 3.015574 2.622548 4.038485 3.430286 2.680275 21 H 2.924386 2.262327 4.017081 3.017148 1.752617 22 H 3.755477 2.737847 4.628130 2.818625 3.203926 23 H 4.125645 3.690790 5.139433 4.409331 3.562391 6 7 8 9 10 6 O 0.000000 7 C 3.392426 0.000000 8 O 4.428110 1.218279 0.000000 9 O 2.237060 1.404646 2.228224 0.000000 10 C 4.780040 4.434915 5.334328 4.828114 0.000000 11 C 5.356706 4.000561 4.657092 4.775821 1.428260 12 H 5.566644 5.491159 6.407051 5.851755 1.098710 13 H 6.396309 4.836962 5.375049 5.748937 2.188628 14 C 4.884983 2.921495 3.407914 3.827126 2.385056 15 C 4.248387 2.777812 3.237523 3.248766 2.913034 16 H 5.592723 2.978904 3.099147 4.155470 3.396456 17 H 4.158061 2.089249 2.266674 2.638348 3.886222 18 H 5.172340 3.787273 4.031655 4.232044 3.390349 19 C 3.536790 3.887106 4.907945 3.909575 1.359431 20 C 3.179295 3.281639 4.135055 3.145054 2.502819 21 H 2.080310 2.946866 3.909901 2.368791 3.294468 22 H 3.348598 4.595005 5.699374 4.339429 2.141644 23 H 3.780642 4.267189 5.005355 3.992236 3.064834 11 12 13 14 15 11 C 0.000000 12 H 2.188196 0.000000 13 H 1.098521 2.510175 0.000000 14 C 1.360448 3.378337 2.164400 0.000000 15 C 2.492778 3.963494 3.448514 1.491987 0.000000 16 H 2.145720 4.313184 2.530278 1.102890 2.179594 17 H 3.345613 4.970493 4.235390 2.085563 1.126665 18 H 2.916020 4.305934 3.698785 2.122510 1.116891 19 C 2.386691 2.162184 3.379338 2.693071 2.591821 20 C 2.941300 3.449252 4.027005 2.560295 1.647342 21 H 3.783453 4.213317 4.880527 3.278058 2.376410 22 H 3.394499 2.524176 4.300562 3.786063 3.582090 23 H 3.631423 3.819676 4.645873 3.369142 2.268846 16 17 18 19 20 16 H 0.000000 17 H 2.313010 0.000000 18 H 2.631185 1.819980 0.000000 19 C 3.775566 3.442533 3.255065 0.000000 20 C 3.537954 2.357734 2.297568 1.490123 0.000000 21 H 4.139072 2.633753 3.182500 2.059534 1.134679 22 H 4.856773 4.353869 4.210662 1.102992 2.169587 23 H 4.329490 3.013554 2.420167 2.143329 1.116536 21 22 23 21 H 0.000000 22 H 2.354244 0.000000 23 H 1.821553 2.535523 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 0.327608 0.674795 -1.143746 2 6 0 0.361293 -0.692681 -1.138047 3 1 0 0.277485 1.376565 -1.981408 4 1 0 0.350756 -1.414064 -1.960288 5 6 0 1.496205 -1.111303 -0.233976 6 8 0 1.933407 -2.188343 0.136652 7 6 0 1.434365 1.146513 -0.235170 8 8 0 1.817065 2.238227 0.146803 9 8 0 2.136096 0.035979 0.262143 10 6 0 -2.582316 -0.724171 -0.423014 11 6 0 -2.533461 0.701844 -0.486410 12 1 0 -3.475089 -1.250180 -0.788301 13 1 0 -3.342171 1.248304 -0.990512 14 6 0 -1.464456 1.320897 0.083519 15 6 0 -0.832854 0.805786 1.333225 16 1 0 -1.268635 2.391014 -0.097781 17 1 0 0.151663 1.349336 1.401443 18 1 0 -1.469162 1.118222 2.196325 19 6 0 -1.507634 -1.371776 0.100168 20 6 0 -0.721004 -0.835464 1.246488 21 1 0 0.314823 -1.256096 1.052507 22 1 0 -1.400356 -2.463295 -0.016743 23 1 0 -1.098330 -1.273360 2.201749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2714600 0.8473160 0.6393908 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 423.4074677002 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= 14.255815 Diff= 0.992D+01 RMSDP= 0.188D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 1.388010 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= 0.494777 Diff=-0.893D+00 RMSDP= 0.241D-02. It= 4 PL= 0.317D-02 DiagD=F ESCF= 0.357127 Diff=-0.138D+00 RMSDP= 0.292D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= 0.396207 Diff= 0.391D-01 RMSDP= 0.123D-03. It= 6 PL= 0.626D-03 DiagD=F ESCF= 0.395834 Diff=-0.373D-03 RMSDP= 0.120D-03. It= 7 PL= 0.552D-04 DiagD=F ESCF= 0.395611 Diff=-0.223D-03 RMSDP= 0.136D-04. It= 8 PL= 0.221D-04 DiagD=F ESCF= 0.395712 Diff= 0.100D-03 RMSDP= 0.941D-05. It= 9 PL= 0.169D-04 DiagD=F ESCF= 0.395710 Diff=-0.137D-05 RMSDP= 0.143D-04. It= 10 PL= 0.630D-05 DiagD=F ESCF= 0.395708 Diff=-0.218D-05 RMSDP= 0.275D-05. It= 11 PL= 0.574D-05 DiagD=F ESCF= 0.395709 Diff= 0.869D-06 RMSDP= 0.203D-05. 3-point extrapolation. It= 12 PL= 0.416D-05 DiagD=F ESCF= 0.395709 Diff=-0.621D-07 RMSDP= 0.502D-05. It= 13 PL= 0.167D-04 DiagD=F ESCF= 0.395709 Diff=-0.293D-07 RMSDP= 0.241D-05. It= 14 PL= 0.477D-05 DiagD=F ESCF= 0.395709 Diff= 0.572D-07 RMSDP= 0.174D-05. It= 15 PL= 0.354D-05 DiagD=F ESCF= 0.395709 Diff=-0.461D-07 RMSDP= 0.464D-05. It= 16 PL= 0.386D-06 DiagD=F ESCF= 0.395709 Diff=-0.189D-06 RMSDP= 0.474D-07. It= 17 PL= 0.309D-06 DiagD=F ESCF= 0.395709 Diff= 0.136D-06 RMSDP= 0.411D-07. Energy= 0.014542312112 NIter= 18. Dipole moment= -1.717470 0.002421 -0.902195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023965300 0.024641311 0.012302943 2 6 -0.010870602 0.034274529 0.020574529 3 1 -0.007406665 -0.024571392 0.003223209 4 1 -0.005943567 -0.026588989 0.004006187 5 6 0.001683622 0.000176890 -0.001887135 6 8 -0.003824252 0.013184473 0.006405433 7 6 -0.001897326 -0.003369994 -0.007905193 8 8 0.007062349 0.003662708 0.003413588 9 8 0.001820260 0.004780846 0.001512598 10 6 0.015694509 -0.012360857 0.002579404 11 6 -0.020212926 -0.005107545 -0.000641246 12 1 -0.000281144 0.004750248 0.009187257 13 1 0.000955339 0.004071499 0.006575820 14 6 0.020844980 -0.001927456 -0.014996328 15 6 -0.050995980 0.020184173 0.019624274 16 1 0.001403832 -0.001587796 0.001962219 17 1 -0.014329273 -0.000763799 -0.016085196 18 1 -0.006541870 0.002713044 -0.001768284 19 6 -0.014716178 0.003739058 -0.021236587 20 6 0.050037522 -0.018709898 0.003949149 21 1 0.010995096 -0.019703397 -0.034069720 22 1 -0.001034134 0.000692183 0.003580374 23 1 0.003591106 -0.002179841 -0.000307296 ------------------------------------------------------------------- Cartesian Forces: Max 0.050995980 RMS 0.015102186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052579223 RMS 0.006719956 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.19692 0.00198 0.00210 0.00421 0.00878 Eigenvalues --- 0.00969 0.01098 0.01222 0.01267 0.01565 Eigenvalues --- 0.01856 0.02209 0.02239 0.02424 0.02484 Eigenvalues --- 0.02765 0.02927 0.03078 0.03324 0.03444 Eigenvalues --- 0.03509 0.04154 0.04355 0.04501 0.04926 Eigenvalues --- 0.05080 0.05382 0.06240 0.07519 0.08579 Eigenvalues --- 0.09562 0.10517 0.10862 0.11321 0.11411 Eigenvalues --- 0.12065 0.12841 0.14913 0.16539 0.16936 Eigenvalues --- 0.23937 0.26656 0.28741 0.29087 0.31475 Eigenvalues --- 0.32353 0.33851 0.34637 0.35335 0.36023 Eigenvalues --- 0.36177 0.36502 0.37326 0.39255 0.41753 Eigenvalues --- 0.43460 0.48405 0.49428 0.69363 0.71314 Eigenvalues --- 0.76737 0.89114 1.049921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16121 -0.00709 -0.01432 -0.00114 -0.05820 R6 R7 R8 R9 R10 1 0.17838 -0.03731 0.01895 0.09799 0.04405 R11 R12 R13 R14 R15 1 -0.01292 0.00279 0.07878 0.00518 0.19523 R16 R17 R18 R19 R20 1 -0.00301 -0.14097 -0.00355 -0.15178 -0.02124 R21 R22 R23 R24 R25 1 -0.00728 0.02258 0.00543 0.01122 -0.00031 R26 R27 R28 A1 A2 1 0.00049 0.09537 0.00630 0.05813 0.03891 A3 A4 A5 A6 A7 1 -0.00584 0.03289 0.02578 0.00859 0.00634 A8 A9 A10 A11 A12 1 -0.04564 0.04000 -0.01432 -0.02523 -0.01765 A13 A14 A15 A16 A17 1 0.00717 -0.03809 0.10045 0.03126 -0.05799 A18 A19 A20 A21 A22 1 -0.01503 -0.02640 0.00214 0.02432 -0.02432 A23 A24 A25 A26 A27 1 -0.00705 0.03135 0.03444 0.00709 -0.00726 A28 A29 A30 A31 A32 1 0.14095 -0.10794 0.02811 -0.01911 -0.07691 A33 A34 A35 A36 A37 1 0.03488 0.20978 0.16710 0.03893 -0.00409 A38 A39 A40 A41 A42 1 -0.01446 -0.01392 -0.01606 0.02366 0.21794 A43 A44 A45 A46 A47 1 -0.11849 -0.09842 -0.05499 0.21323 0.15330 A48 D1 D2 D3 D4 1 0.14980 0.00600 0.09179 0.08386 -0.10518 D5 D6 D7 D8 D9 1 -0.01939 -0.02732 0.01707 0.04851 0.07760 D10 D11 D12 D13 D14 1 -0.09447 -0.06303 -0.03394 0.03384 -0.01550 D15 D16 D17 D18 D19 1 0.10831 0.05897 -0.00497 -0.04228 0.06277 D20 D21 D22 D23 D24 1 0.02545 0.04512 0.00494 -0.01569 -0.08484 D25 D26 D27 D28 D29 1 -0.05612 -0.03120 0.02486 -0.04787 -0.01724 D30 D31 D32 D33 D34 1 -0.01751 -0.01372 -0.02817 -0.02439 -0.07064 D35 D36 D37 D38 D39 1 -0.01515 -0.08153 -0.02603 0.09196 -0.00432 D40 D41 D42 D43 D44 1 0.09615 -0.00013 -0.04343 -0.04495 -0.05091 D45 D46 D47 D48 D49 1 0.04864 0.04712 0.04115 -0.18832 -0.04837 D50 D51 D52 D53 D54 1 -0.12547 0.01447 -0.09987 0.04007 -0.03165 D55 D56 D57 D58 D59 1 0.23187 0.10921 -0.18230 0.08122 -0.04143 D60 D61 D62 D63 D64 1 -0.12568 0.13784 0.01519 0.08956 -0.02075 D65 D66 D67 D68 D69 1 0.03138 0.03686 -0.07345 -0.02132 0.05066 D70 D71 D72 D73 D74 1 0.09054 -0.14746 0.17947 0.21935 -0.01865 D75 D76 D77 1 0.10843 0.14831 -0.08969 RFO step: Lambda0=7.342929970D-05 Lambda=-5.69846354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03484348 RMS(Int)= 0.00063651 Iteration 2 RMS(Cart)= 0.00083902 RMS(Int)= 0.00025696 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00025696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58496 0.01247 0.00000 0.01243 0.01254 2.59750 R2 2.06722 0.00270 0.00000 -0.00019 -0.00019 2.06703 R3 2.84900 0.00673 0.00000 -0.00173 -0.00163 2.84738 R4 2.06714 0.00258 0.00000 -0.00049 -0.00049 2.06666 R5 2.85381 0.00627 0.00000 -0.00087 -0.00123 2.85257 R6 4.27518 0.01228 0.00000 0.05089 0.05113 4.32631 R7 2.30556 0.00396 0.00000 0.00090 0.00037 2.30593 R8 2.65360 -0.00004 0.00000 0.00044 0.00063 2.65424 R9 3.31197 0.00887 0.00000 0.05231 0.05259 3.36456 R10 3.93122 0.01367 0.00000 0.05313 0.05327 3.98449 R11 2.30221 0.00138 0.00000 0.00102 0.00111 2.30332 R12 2.65440 0.00017 0.00000 0.00162 0.00178 2.65617 R13 3.94811 0.00438 0.00000 0.03850 0.03859 3.98670 R14 4.28339 0.00896 0.00000 0.04465 0.04446 4.32786 R15 2.69902 -0.00909 0.00000 -0.00961 -0.00953 2.68949 R16 2.07626 0.00006 0.00000 -0.00011 -0.00011 2.07615 R17 2.56895 0.01075 0.00000 0.01000 0.01006 2.57901 R18 2.07590 0.00004 0.00000 -0.00011 -0.00011 2.07580 R19 2.57087 0.01168 0.00000 0.01028 0.01031 2.58118 R20 2.81945 0.00029 0.00000 0.00817 0.00821 2.82765 R21 2.08416 0.00183 0.00000 -0.00075 -0.00075 2.08341 R22 2.12909 0.00019 0.00000 0.00320 0.00292 2.13201 R23 2.11062 -0.00132 0.00000 0.00542 0.00542 2.11604 R24 3.11303 -0.05258 0.00000 -0.15726 -0.15768 2.95534 R25 2.81592 -0.00010 0.00000 0.00735 0.00726 2.82319 R26 2.08435 0.00151 0.00000 -0.00072 -0.00072 2.08364 R27 2.14423 0.00160 0.00000 0.00144 0.00144 2.14567 R28 2.10995 -0.00082 0.00000 0.00547 0.00547 2.11541 A1 2.27265 -0.00217 0.00000 -0.01370 -0.01475 2.25790 A2 1.86732 -0.00379 0.00000 -0.00126 -0.00124 1.86609 A3 1.86961 0.01344 0.00000 0.04710 0.04720 1.91681 A4 2.28616 -0.00093 0.00000 -0.00457 -0.00550 2.28066 A5 1.87351 -0.00188 0.00000 -0.00178 -0.00176 1.87175 A6 1.82605 -0.00613 0.00000 -0.01941 -0.01938 1.80667 A7 1.84879 0.01042 0.00000 0.03856 0.03832 1.88710 A8 2.16928 0.00633 0.00000 0.02058 0.01977 2.18905 A9 2.34043 -0.00228 0.00000 -0.00201 -0.00190 2.33853 A10 1.90444 0.00207 0.00000 0.00084 0.00092 1.90536 A11 2.03827 0.00020 0.00000 0.00113 0.00093 2.03920 A12 1.68638 -0.00517 0.00000 -0.01839 -0.01826 1.66812 A13 2.34611 -0.00062 0.00000 0.00189 0.00200 2.34811 A14 1.91000 0.00296 0.00000 0.00054 0.00041 1.91042 A15 1.62258 0.00031 0.00000 0.00206 0.00210 1.62468 A16 2.02700 -0.00235 0.00000 -0.00246 -0.00245 2.02455 A17 1.67712 -0.00420 0.00000 -0.01244 -0.01232 1.66480 A18 1.86838 0.00049 0.00000 0.00109 0.00102 1.86939 A19 2.08408 0.00224 0.00000 0.00530 0.00537 2.08944 A20 2.05519 -0.00298 0.00000 -0.00210 -0.00227 2.05292 A21 2.14391 0.00075 0.00000 -0.00316 -0.00309 2.14081 A22 2.08502 0.00205 0.00000 0.00576 0.00581 2.09083 A23 2.05173 -0.00282 0.00000 -0.00269 -0.00288 2.04885 A24 2.14642 0.00076 0.00000 -0.00317 -0.00311 2.14331 A25 2.12520 -0.00111 0.00000 -0.01005 -0.01028 2.11492 A26 2.10850 -0.00198 0.00000 0.00413 0.00421 2.11271 A27 1.97961 0.00545 0.00000 0.01444 0.01435 1.99396 A28 1.82768 -0.00658 0.00000 -0.01727 -0.01735 1.81034 A29 1.88549 0.00220 0.00000 -0.00252 -0.00253 1.88296 A30 1.90563 0.00924 0.00000 0.03362 0.03375 1.93939 A31 1.89240 0.00286 0.00000 -0.00253 -0.00244 1.88996 A32 2.00922 0.00214 0.00000 0.00558 0.00531 2.01454 A33 1.93700 -0.00950 0.00000 -0.01706 -0.01709 1.91991 A34 2.02888 -0.00199 0.00000 -0.01609 -0.01646 2.01241 A35 2.49429 -0.00245 0.00000 -0.02321 -0.02336 2.47093 A36 2.14352 0.00031 0.00000 -0.00540 -0.00565 2.13788 A37 2.10310 -0.00231 0.00000 0.00155 0.00149 2.10459 A38 1.96748 0.00463 0.00000 0.01431 0.01426 1.98174 A39 1.94254 0.00614 0.00000 0.01980 0.01969 1.96224 A40 2.02675 0.00309 0.00000 0.00601 0.00600 2.03275 A41 1.89943 -0.00654 0.00000 -0.00267 -0.00266 1.89677 A42 1.78951 -0.00801 0.00000 -0.02155 -0.02135 1.76815 A43 1.91624 0.00215 0.00000 -0.00160 -0.00172 1.91452 A44 1.88533 0.00342 0.00000 -0.00125 -0.00133 1.88400 A45 1.23379 -0.00232 0.00000 -0.01858 -0.01856 1.21523 A46 1.66289 -0.00111 0.00000 -0.00802 -0.00856 1.65433 A47 2.36059 -0.00156 0.00000 -0.01447 -0.01526 2.34532 A48 2.82937 -0.00331 0.00000 -0.02787 -0.02812 2.80125 D1 0.00503 0.00057 0.00000 0.00280 0.00295 0.00798 D2 2.28636 0.01518 0.00000 0.06287 0.06241 2.34877 D3 -3.07472 0.01362 0.00000 0.06426 0.06368 -3.01105 D4 -2.28847 -0.01510 0.00000 -0.06182 -0.06118 -2.34965 D5 -0.00714 -0.00049 0.00000 -0.00175 -0.00172 -0.00886 D6 0.91496 -0.00205 0.00000 -0.00036 -0.00045 0.91451 D7 -3.09430 0.00284 0.00000 0.01117 0.01123 -3.08307 D8 0.03300 0.00226 0.00000 0.00835 0.00834 0.04134 D9 -1.66915 0.00633 0.00000 0.02080 0.02066 -1.64849 D10 0.68993 -0.00303 0.00000 -0.01197 -0.01236 0.67757 D11 -2.46595 -0.00361 0.00000 -0.01478 -0.01525 -2.48120 D12 2.11508 0.00046 0.00000 -0.00233 -0.00293 2.11215 D13 3.10898 -0.00236 0.00000 -0.00963 -0.00955 3.09943 D14 -0.02069 -0.00138 0.00000 -0.00535 -0.00541 -0.02610 D15 -0.66992 0.00415 0.00000 0.01755 0.01769 -0.65223 D16 2.48360 0.00513 0.00000 0.02183 0.02183 2.50543 D17 -2.21553 -0.00321 0.00000 -0.01194 -0.01172 -2.22725 D18 1.12484 -0.00214 0.00000 0.00002 -0.00017 1.12466 D19 0.98256 0.00900 0.00000 0.04521 0.04583 1.02838 D20 -1.96026 0.01008 0.00000 0.05717 0.05737 -1.90289 D21 0.04089 0.00280 0.00000 0.01050 0.01056 0.05146 D22 -3.09110 0.00361 0.00000 0.01397 0.01392 -3.07718 D23 -1.52301 0.00354 0.00000 0.01076 0.01077 -1.51224 D24 1.52904 0.00307 0.00000 0.02678 0.02616 1.55520 D25 -0.04544 -0.00317 0.00000 -0.01163 -0.01167 -0.05711 D26 3.08479 -0.00362 0.00000 -0.01384 -0.01392 3.07086 D27 1.61835 -0.00395 0.00000 -0.01388 -0.01385 1.60449 D28 0.31434 0.00055 0.00000 -0.01305 -0.01285 0.30149 D29 -1.60402 -0.00209 0.00000 -0.01270 -0.01239 -1.61641 D30 -0.10721 0.00177 0.00000 0.00940 0.00927 -0.09794 D31 3.04164 0.00356 0.00000 0.02263 0.02264 3.06429 D32 3.03971 0.00085 0.00000 -0.00102 -0.00131 3.03840 D33 -0.09462 0.00264 0.00000 0.01221 0.01205 -0.08256 D34 0.64210 -0.00980 0.00000 -0.03785 -0.03778 0.60432 D35 -2.91883 -0.00114 0.00000 -0.00420 -0.00415 -2.92298 D36 -2.49397 -0.01076 0.00000 -0.04868 -0.04873 -2.54270 D37 0.22829 -0.00210 0.00000 -0.01503 -0.01510 0.21319 D38 -0.62577 0.01019 0.00000 0.03520 0.03488 -0.59089 D39 2.93457 0.00217 0.00000 0.00746 0.00724 2.94181 D40 2.52336 0.01204 0.00000 0.04889 0.04864 2.57200 D41 -0.19948 0.00402 0.00000 0.02115 0.02100 -0.17848 D42 2.89669 -0.00308 0.00000 -0.01501 -0.01539 2.88130 D43 -1.37210 -0.00203 0.00000 -0.02740 -0.02752 -1.39961 D44 0.73617 -0.00679 0.00000 -0.02985 -0.02986 0.70632 D45 -0.63535 0.00287 0.00000 0.00908 0.00873 -0.62662 D46 1.37905 0.00393 0.00000 -0.00331 -0.00340 1.37565 D47 -2.79587 -0.00084 0.00000 -0.00576 -0.00573 -2.80160 D48 -0.99123 0.00103 0.00000 0.00578 0.00595 -0.98528 D49 -0.57118 -0.00072 0.00000 -0.00193 -0.00183 -0.57301 D50 -3.00082 0.00046 0.00000 0.01828 0.01826 -2.98256 D51 -2.58077 -0.00128 0.00000 0.01058 0.01048 -2.57028 D52 1.10134 0.00919 0.00000 0.03884 0.03896 1.14030 D53 1.52139 0.00745 0.00000 0.03114 0.03118 1.55257 D54 -0.19697 0.00060 0.00000 0.00506 0.00513 -0.19184 D55 1.84124 -0.00317 0.00000 -0.00423 -0.00394 1.83730 D56 -2.31102 -0.00164 0.00000 -0.00373 -0.00356 -2.31458 D57 -2.24604 0.00108 0.00000 -0.00030 -0.00048 -2.24651 D58 -0.20783 -0.00269 0.00000 -0.00958 -0.00955 -0.21738 D59 1.92309 -0.00116 0.00000 -0.00909 -0.00917 1.91393 D60 1.87954 0.00335 0.00000 0.01275 0.01261 1.89216 D61 -2.36543 -0.00042 0.00000 0.00347 0.00354 -2.36189 D62 -0.23451 0.00110 0.00000 0.00397 0.00392 -0.23059 D63 -0.45055 0.00540 0.00000 0.02106 0.02114 -0.42941 D64 -2.62881 0.00340 0.00000 0.01667 0.01692 -2.61189 D65 1.65364 0.00262 0.00000 0.02948 0.02955 1.68319 D66 3.08123 -0.00123 0.00000 -0.00789 -0.00796 3.07327 D67 0.90296 -0.00323 0.00000 -0.01229 -0.01218 0.89079 D68 -1.09777 -0.00402 0.00000 0.00052 0.00045 -1.09732 D69 -1.30338 -0.00591 0.00000 -0.01931 -0.01947 -1.32285 D70 -1.05709 -0.00666 0.00000 -0.03871 -0.03829 -1.09537 D71 -1.95530 -0.00155 0.00000 0.00626 0.00595 -1.94934 D72 0.81831 -0.00222 0.00000 -0.00657 -0.00682 0.81149 D73 1.06461 -0.00297 0.00000 -0.02597 -0.02564 1.03897 D74 0.16639 0.00215 0.00000 0.01900 0.01860 0.18500 D75 2.84145 -0.00217 0.00000 -0.01901 -0.01910 2.82235 D76 3.08775 -0.00292 0.00000 -0.03841 -0.03792 3.04983 D77 2.18954 0.00219 0.00000 0.00656 0.00631 2.19585 Item Value Threshold Converged? Maximum Force 0.052579 0.000450 NO RMS Force 0.006720 0.000300 NO Maximum Displacement 0.141980 0.001800 NO RMS Displacement 0.035240 0.001200 NO Predicted change in Energy=-2.070199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598203 -3.366760 -0.464931 2 6 0 -0.726809 -3.002492 -0.496614 3 1 0 1.225551 -3.628319 0.392083 4 1 0 -1.452823 -2.883456 0.312556 5 6 0 -0.840036 -1.805217 -1.408950 6 8 0 -1.774037 -1.128094 -1.806628 7 6 0 1.337082 -2.412177 -1.366693 8 8 0 2.493162 -2.309214 -1.738865 9 8 0 0.438249 -1.459881 -1.877483 10 6 0 -1.435353 -5.808944 -1.160607 11 6 0 -0.046216 -6.107395 -1.078319 12 1 0 -2.169537 -6.516197 -0.750976 13 1 0 0.289494 -6.995391 -0.525700 14 6 0 0.819469 -5.241604 -1.683864 15 6 0 0.445557 -4.527365 -2.944441 16 1 0 1.905415 -5.304761 -1.504350 17 1 0 1.217033 -3.708291 -3.026929 18 1 0 0.593367 -5.236532 -3.798312 19 6 0 -1.795910 -4.632304 -1.750580 20 6 0 -1.041946 -4.046618 -2.899686 21 1 0 -1.210081 -2.936072 -2.733422 22 1 0 -2.827333 -4.252894 -1.661295 23 1 0 -1.539549 -4.330616 -3.861381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374538 0.000000 3 H 1.093824 2.234536 0.000000 4 H 2.246058 1.093628 2.781157 0.000000 5 C 2.323386 1.509518 3.291515 2.121719 0.000000 6 O 3.526939 2.515192 4.481404 2.770454 1.220246 7 C 1.506767 2.316280 2.141199 3.290220 2.260537 8 O 2.516382 3.520232 2.808525 4.484292 3.387191 9 O 2.378461 2.375670 3.236185 3.224746 1.404561 10 C 3.253241 2.969697 3.774438 3.275514 4.055355 11 C 2.881423 3.231411 3.150443 3.782441 4.387278 12 H 4.202519 3.806874 4.601419 3.852478 4.939012 13 H 3.642246 4.120311 3.613268 4.543825 5.384596 14 C 2.247174 2.968865 2.660291 3.835344 3.826002 15 C 2.741947 3.113124 3.542467 4.112702 3.379434 16 H 2.558327 3.639310 2.620903 4.521242 4.448978 17 H 2.657711 3.267900 3.419958 4.354382 3.235904 18 H 3.821976 4.199406 4.532706 5.159757 4.420138 19 C 2.997711 2.317692 3.837736 2.726299 3.003802 20 C 3.013358 2.638989 4.018987 3.440968 2.699432 21 H 2.932821 2.289383 4.022474 3.056088 1.780447 22 H 3.735079 2.707801 4.586101 2.767801 3.162933 23 H 4.127332 3.707575 5.121617 4.418545 3.589063 6 7 8 9 10 6 O 0.000000 7 C 3.394329 0.000000 8 O 4.428162 1.218866 0.000000 9 O 2.238149 1.405586 2.227835 0.000000 10 C 4.737342 4.389407 5.292988 4.789431 0.000000 11 C 5.320643 3.956174 4.616378 4.740544 1.423216 12 H 5.504768 5.433090 6.357310 5.799647 1.098650 13 H 6.350127 4.776041 5.318663 5.700116 2.187660 14 C 4.864392 2.893817 3.376860 3.805818 2.383253 15 C 4.216190 2.785342 3.250584 3.247755 2.891770 16 H 5.574431 2.951100 3.061656 4.132179 3.396040 17 H 4.134374 2.109670 2.290203 2.642552 3.864072 18 H 5.143021 3.800377 4.052127 4.239899 3.376515 19 C 3.504726 3.859012 4.877809 3.882247 1.364754 20 C 3.201330 3.268216 4.106466 3.150728 2.506982 21 H 2.108501 2.937763 3.885370 2.372502 3.282970 22 H 3.300746 4.562606 5.664942 4.302521 2.146996 23 H 3.812235 4.263670 4.985368 4.011067 3.080664 11 12 13 14 15 11 C 0.000000 12 H 2.186954 0.000000 13 H 1.098465 2.515395 0.000000 14 C 1.365903 3.380684 2.167483 0.000000 15 C 2.494143 3.950375 3.459164 1.496330 0.000000 16 H 2.152810 4.317452 2.535190 1.102494 2.193032 17 H 3.338949 4.953096 4.233379 2.076760 1.128212 18 H 2.926745 4.307835 3.727722 2.126509 1.119759 19 C 2.385217 2.165146 3.381334 2.686244 2.541750 20 C 2.925006 3.462259 4.012954 2.524100 1.563901 21 H 3.761814 4.203326 4.858069 3.245940 2.306054 22 H 3.393177 2.526641 4.304123 3.778521 3.526132 23 H 3.623869 3.853345 4.644695 3.337132 2.195481 16 17 18 19 20 16 H 0.000000 17 H 2.311024 0.000000 18 H 2.643555 1.821953 0.000000 19 C 3.769965 3.400102 3.204208 0.000000 20 C 3.495256 2.287715 2.213069 1.493966 0.000000 21 H 4.102148 2.563855 3.111035 2.046064 1.135441 22 H 4.850769 4.303306 4.151575 1.102613 2.182606 23 H 4.286295 2.946582 2.318188 2.147608 1.119429 21 22 23 21 H 0.000000 22 H 2.344991 0.000000 23 H 1.823621 2.550452 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 0.307146 0.677451 -1.143438 2 6 0 0.343913 -0.696580 -1.137168 3 1 0 0.195733 1.364691 -1.987085 4 1 0 0.278474 -1.415094 -1.959042 5 6 0 1.487362 -1.109534 -0.242385 6 8 0 1.924738 -2.185484 0.131825 7 6 0 1.418852 1.149964 -0.242777 8 8 0 1.798876 2.240866 0.146003 9 8 0 2.132816 0.040272 0.241484 10 6 0 -2.544519 -0.725283 -0.447796 11 6 0 -2.502486 0.696181 -0.504518 12 1 0 -3.410582 -1.261384 -0.859576 13 1 0 -3.289195 1.244578 -1.040218 14 6 0 -1.449275 1.318445 0.103120 15 6 0 -0.834094 0.761597 1.348302 16 1 0 -1.252242 2.391066 -0.058600 17 1 0 0.146543 1.313126 1.432130 18 1 0 -1.479616 1.059127 2.213541 19 6 0 -1.483184 -1.367525 0.121103 20 6 0 -0.723819 -0.796645 1.274097 21 1 0 0.312664 -1.222467 1.090777 22 1 0 -1.362516 -2.457952 0.010810 23 1 0 -1.110086 -1.229348 2.231535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708846 0.8575253 0.6489703 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 424.6999495884 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= 13.793067 Diff= 0.946D+01 RMSDP= 0.188D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 0.867560 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -0.027502 Diff=-0.895D+00 RMSDP= 0.241D-02. It= 4 PL= 0.309D-02 DiagD=F ESCF= -0.165320 Diff=-0.138D+00 RMSDP= 0.293D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -0.126336 Diff= 0.390D-01 RMSDP= 0.121D-03. It= 6 PL= 0.641D-03 DiagD=F ESCF= -0.126705 Diff=-0.369D-03 RMSDP= 0.112D-03. It= 7 PL= 0.497D-04 DiagD=F ESCF= -0.126911 Diff=-0.207D-03 RMSDP= 0.667D-05. It= 8 PL= 0.202D-04 DiagD=F ESCF= -0.126815 Diff= 0.963D-04 RMSDP= 0.313D-05. It= 9 PL= 0.107D-04 DiagD=F ESCF= -0.126815 Diff=-0.205D-06 RMSDP= 0.304D-05. It= 10 PL= 0.525D-05 DiagD=F ESCF= -0.126815 Diff=-0.138D-06 RMSDP= 0.502D-06. It= 11 PL= 0.253D-05 DiagD=F ESCF= -0.126815 Diff= 0.490D-07 RMSDP= 0.330D-06. It= 12 PL= 0.193D-05 DiagD=F ESCF= -0.126815 Diff=-0.203D-08 RMSDP= 0.630D-06. It= 13 PL= 0.341D-06 DiagD=F ESCF= -0.126815 Diff=-0.442D-08 RMSDP= 0.477D-07. Energy= -0.004660462741 NIter= 14. Dipole moment= -1.760357 -0.003148 -0.885194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018814206 0.022339797 0.011063928 2 6 -0.008207249 0.030038281 0.017639174 3 1 -0.006295339 -0.020327958 0.000605525 4 1 -0.004227172 -0.023037367 0.001867040 5 6 0.000640956 -0.000605433 0.000920612 6 8 -0.002922855 0.011385318 0.005793193 7 6 -0.000919782 -0.003040468 -0.004673649 8 8 0.005608567 0.002914166 0.003527510 9 8 0.001277375 0.003328310 0.001458173 10 6 0.011658579 -0.008933538 0.001107045 11 6 -0.014751155 -0.003738906 -0.001131757 12 1 -0.000030358 0.004596372 0.007905930 13 1 0.000821797 0.003683701 0.005406160 14 6 0.015779326 -0.003094990 -0.010990197 15 6 -0.021475946 0.010095919 0.016562196 16 1 0.000882305 -0.001688426 0.000842373 17 1 -0.012194350 -0.000083444 -0.016081847 18 1 -0.002233761 0.001335083 -0.001447254 19 6 -0.013076323 0.000673125 -0.015889902 20 6 0.020938676 -0.009530895 0.006026640 21 1 0.010329173 -0.015886621 -0.032901707 22 1 -0.000685351 0.000361865 0.002338181 23 1 0.000268682 -0.000783890 0.000052632 ------------------------------------------------------------------- Cartesian Forces: Max 0.032901707 RMS 0.010892222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022860492 RMS 0.004379154 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.19646 -0.00127 0.00209 0.00256 0.00779 Eigenvalues --- 0.00942 0.01166 0.01220 0.01248 0.01481 Eigenvalues --- 0.01848 0.02149 0.02273 0.02404 0.02566 Eigenvalues --- 0.02804 0.02983 0.03143 0.03235 0.03412 Eigenvalues --- 0.03511 0.04144 0.04347 0.04501 0.04834 Eigenvalues --- 0.05022 0.05392 0.06212 0.07594 0.09460 Eigenvalues --- 0.10477 0.10641 0.11311 0.11404 0.12020 Eigenvalues --- 0.12750 0.13968 0.16029 0.16873 0.17838 Eigenvalues --- 0.24003 0.26638 0.28730 0.29079 0.31478 Eigenvalues --- 0.32414 0.33838 0.34632 0.35357 0.36007 Eigenvalues --- 0.36174 0.36500 0.37326 0.39250 0.41746 Eigenvalues --- 0.43447 0.48393 0.49405 0.69301 0.71406 Eigenvalues --- 0.76817 0.89078 1.049781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15851 -0.00714 -0.01422 -0.00121 -0.05720 R6 R7 R8 R9 R10 1 0.18033 -0.03260 0.01780 0.09833 0.04517 R11 R12 R13 R14 R15 1 -0.01176 0.00238 0.08085 0.00705 0.19417 R16 R17 R18 R19 R20 1 -0.00303 -0.14149 -0.00356 -0.15114 -0.02014 R21 R22 R23 R24 R25 1 -0.00737 0.02323 0.00579 0.00149 0.00011 R26 R27 R28 A1 A2 1 0.00040 0.09412 0.00667 0.05364 0.03782 A3 A4 A5 A6 A7 1 -0.00488 0.02962 0.02602 0.00839 0.00722 A8 A9 A10 A11 A12 1 -0.04651 0.03757 -0.01538 -0.02160 -0.01786 A13 A14 A15 A16 A17 1 0.00548 -0.03826 0.10034 0.03317 -0.05881 A18 A19 A20 A21 A22 1 -0.01371 -0.02550 0.00054 0.02491 -0.02390 A23 A24 A25 A26 A27 1 -0.00755 0.03136 0.03359 0.00631 -0.00750 A28 A29 A30 A31 A32 1 0.13921 -0.10814 0.02876 -0.02096 -0.07689 A33 A34 A35 A36 A37 1 0.03552 0.21225 0.16707 0.03774 -0.00420 A38 A39 A40 A41 A42 1 -0.01437 -0.01258 -0.01645 0.02529 0.21449 A43 A44 A45 A46 A47 1 -0.11838 -0.09864 -0.05314 0.21784 0.16082 A48 D1 D2 D3 D4 1 0.15247 0.00514 0.09480 0.08535 -0.10881 D5 D6 D7 D8 D9 1 -0.01915 -0.02860 0.01816 0.04867 0.07864 D10 D11 D12 D13 D14 1 -0.09587 -0.06536 -0.03539 0.03190 -0.01619 D15 D16 D17 D18 D19 1 0.10881 0.06073 -0.00767 -0.03771 0.06020 D20 D21 D22 D23 D24 1 0.03016 0.04588 0.00650 -0.01472 -0.07684 D25 D26 D27 D28 D29 1 -0.05655 -0.03250 0.02441 -0.05602 -0.02407 D30 D31 D32 D33 D34 1 -0.01682 -0.01298 -0.02774 -0.02390 -0.07238 D35 D36 D37 D38 D39 1 -0.01535 -0.08381 -0.02678 0.09384 -0.00327 D40 D41 D42 D43 D44 1 0.09853 0.00142 -0.04188 -0.04561 -0.05377 D45 D46 D47 D48 D49 1 0.05122 0.04749 0.03933 -0.18953 -0.05080 D50 D51 D52 D53 D54 1 -0.12418 0.01454 -0.09937 0.03935 -0.03141 D55 D56 D57 D58 D59 1 0.23086 0.10874 -0.18127 0.08100 -0.04112 D60 D61 D62 D63 D64 1 -0.12486 0.13741 0.01529 0.09179 -0.01987 D65 D66 D67 D68 D69 1 0.03300 0.03732 -0.07434 -0.02146 0.05220 D70 D71 D72 D73 D74 1 0.08564 -0.14329 0.18089 0.21433 -0.01460 D75 D76 D77 1 0.10896 0.14240 -0.08653 RFO step: Lambda0=3.046164953D-07 Lambda=-3.74780456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.03630546 RMS(Int)= 0.00094402 Iteration 2 RMS(Cart)= 0.00140776 RMS(Int)= 0.00044009 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00044009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59750 0.00982 0.00000 0.01201 0.01221 2.60971 R2 2.06703 0.00172 0.00000 -0.00097 -0.00097 2.06606 R3 2.84738 0.00422 0.00000 -0.00558 -0.00541 2.84196 R4 2.06666 0.00168 0.00000 -0.00133 -0.00133 2.06532 R5 2.85257 0.00353 0.00000 -0.00658 -0.00725 2.84532 R6 4.32631 0.01091 0.00000 0.07000 0.07049 4.39680 R7 2.30593 0.00390 0.00000 -0.00157 -0.00306 2.30287 R8 2.65424 0.00070 0.00000 0.00161 0.00175 2.65598 R9 3.36456 0.00887 0.00000 0.07319 0.07392 3.43847 R10 3.98449 0.01102 0.00000 0.05495 0.05537 4.03986 R11 2.30332 0.00105 0.00000 0.00098 0.00111 2.30443 R12 2.65617 0.00074 0.00000 0.00264 0.00272 2.65890 R13 3.98670 0.00599 0.00000 0.06485 0.06461 4.05131 R14 4.32786 0.00684 0.00000 0.04968 0.04956 4.37742 R15 2.68949 -0.00480 0.00000 -0.01040 -0.01038 2.67911 R16 2.07615 0.00001 0.00000 0.00082 0.00082 2.07697 R17 2.57901 0.00822 0.00000 0.00841 0.00846 2.58747 R18 2.07580 -0.00001 0.00000 0.00086 0.00086 2.07666 R19 2.58118 0.00882 0.00000 0.00858 0.00856 2.58974 R20 2.82765 0.00019 0.00000 0.00048 0.00046 2.82811 R21 2.08341 0.00110 0.00000 -0.00046 -0.00046 2.08295 R22 2.13201 0.00012 0.00000 -0.00116 -0.00158 2.13043 R23 2.11604 -0.00004 0.00000 0.00381 0.00381 2.11985 R24 2.95534 -0.02286 0.00000 -0.01643 -0.01677 2.93857 R25 2.82319 0.00037 0.00000 0.00124 0.00124 2.82443 R26 2.08364 0.00095 0.00000 -0.00061 -0.00061 2.08303 R27 2.14567 0.00127 0.00000 -0.00345 -0.00328 2.14240 R28 2.11541 0.00003 0.00000 0.00292 0.00292 2.11834 A1 2.25790 -0.00267 0.00000 -0.01905 -0.02023 2.23767 A2 1.86609 -0.00219 0.00000 0.00060 0.00058 1.86666 A3 1.91681 0.01055 0.00000 0.05004 0.05023 1.96704 A4 2.28066 -0.00154 0.00000 -0.00848 -0.00958 2.27108 A5 1.87175 -0.00112 0.00000 -0.00110 -0.00110 1.87065 A6 1.80667 -0.00352 0.00000 -0.01112 -0.01116 1.79552 A7 1.88710 0.00818 0.00000 0.04091 0.04076 1.92786 A8 2.18905 0.00383 0.00000 0.01195 0.01095 2.20000 A9 2.33853 -0.00136 0.00000 0.00084 0.00152 2.34006 A10 1.90536 0.00081 0.00000 -0.00029 -0.00007 1.90529 A11 2.03920 0.00054 0.00000 -0.00059 -0.00149 2.03771 A12 1.66812 -0.00287 0.00000 -0.01078 -0.01070 1.65741 A13 2.34811 0.00002 0.00000 0.00343 0.00362 2.35174 A14 1.91042 0.00114 0.00000 -0.00211 -0.00226 1.90816 A15 1.62468 0.00077 0.00000 0.00362 0.00342 1.62809 A16 2.02455 -0.00116 0.00000 -0.00135 -0.00139 2.02315 A17 1.66480 -0.00181 0.00000 -0.00230 -0.00218 1.66262 A18 1.86939 0.00121 0.00000 0.00233 0.00223 1.87162 A19 2.08944 0.00098 0.00000 0.00031 0.00025 2.08970 A20 2.05292 -0.00062 0.00000 0.00825 0.00814 2.06106 A21 2.14081 -0.00036 0.00000 -0.00866 -0.00872 2.13209 A22 2.09083 0.00080 0.00000 0.00094 0.00090 2.09173 A23 2.04885 -0.00050 0.00000 0.00773 0.00756 2.05641 A24 2.14331 -0.00034 0.00000 -0.00910 -0.00913 2.13418 A25 2.11492 -0.00125 0.00000 -0.00533 -0.00551 2.10941 A26 2.11271 -0.00078 0.00000 0.00284 0.00284 2.11555 A27 1.99396 0.00375 0.00000 0.00925 0.00925 2.00321 A28 1.81034 -0.00310 0.00000 0.00319 0.00329 1.81363 A29 1.88296 0.00108 0.00000 0.00076 0.00075 1.88371 A30 1.93939 0.00561 0.00000 0.01459 0.01465 1.95404 A31 1.88996 0.00162 0.00000 -0.00175 -0.00164 1.88832 A32 2.01454 0.00059 0.00000 -0.00565 -0.00609 2.00845 A33 1.91991 -0.00553 0.00000 -0.01020 -0.01014 1.90977 A34 2.01241 -0.00241 0.00000 -0.02849 -0.02934 1.98307 A35 2.47093 -0.00303 0.00000 -0.03951 -0.04010 2.43083 A36 2.13788 -0.00030 0.00000 -0.00225 -0.00241 2.13546 A37 2.10459 -0.00119 0.00000 0.00092 0.00079 2.10537 A38 1.98174 0.00347 0.00000 0.01093 0.01084 1.99258 A39 1.96224 0.00326 0.00000 0.00489 0.00479 1.96703 A40 2.03275 0.00108 0.00000 -0.00736 -0.00733 2.02542 A41 1.89677 -0.00315 0.00000 0.00290 0.00290 1.89967 A42 1.76815 -0.00393 0.00000 -0.00157 -0.00142 1.76673 A43 1.91452 0.00102 0.00000 0.00114 0.00113 1.91565 A44 1.88400 0.00188 0.00000 -0.00012 -0.00023 1.88378 A45 1.21523 -0.00206 0.00000 -0.02314 -0.02324 1.19199 A46 1.65433 -0.00142 0.00000 -0.02146 -0.02273 1.63160 A47 2.34532 -0.00227 0.00000 -0.03094 -0.03273 2.31260 A48 2.80125 -0.00348 0.00000 -0.04651 -0.04733 2.75392 D1 0.00798 0.00062 0.00000 0.00247 0.00260 0.01058 D2 2.34877 0.01194 0.00000 0.06486 0.06421 2.41298 D3 -3.01105 0.01133 0.00000 0.07013 0.06944 -2.94161 D4 -2.34965 -0.01182 0.00000 -0.06467 -0.06385 -2.41350 D5 -0.00886 -0.00050 0.00000 -0.00228 -0.00224 -0.01110 D6 0.91451 -0.00111 0.00000 0.00300 0.00298 0.91749 D7 -3.08307 0.00172 0.00000 0.00918 0.00937 -3.07370 D8 0.04134 0.00181 0.00000 0.00724 0.00721 0.04855 D9 -1.64849 0.00336 0.00000 0.00858 0.00852 -1.63997 D10 0.67757 -0.00289 0.00000 -0.01480 -0.01524 0.66232 D11 -2.48120 -0.00280 0.00000 -0.01675 -0.01740 -2.49861 D12 2.11215 -0.00126 0.00000 -0.01541 -0.01609 2.09606 D13 3.09943 -0.00139 0.00000 -0.00640 -0.00620 3.09323 D14 -0.02610 -0.00094 0.00000 -0.00340 -0.00346 -0.02955 D15 -0.65223 0.00349 0.00000 0.02144 0.02172 -0.63051 D16 2.50543 0.00393 0.00000 0.02444 0.02446 2.52989 D17 -2.22725 -0.00191 0.00000 -0.00482 -0.00428 -2.23152 D18 1.12466 -0.00069 0.00000 0.01405 0.01374 1.13841 D19 1.02838 0.00851 0.00000 0.05991 0.06070 1.08909 D20 -1.90289 0.00973 0.00000 0.07877 0.07872 -1.82417 D21 0.05146 0.00212 0.00000 0.00796 0.00802 0.05948 D22 -3.07718 0.00250 0.00000 0.01036 0.01020 -3.06698 D23 -1.51224 0.00208 0.00000 0.00258 0.00263 -1.50961 D24 1.55520 0.00256 0.00000 0.04236 0.04101 1.59621 D25 -0.05711 -0.00247 0.00000 -0.00935 -0.00937 -0.06648 D26 3.07086 -0.00238 0.00000 -0.01084 -0.01102 3.05985 D27 1.60449 -0.00216 0.00000 -0.00659 -0.00679 1.59770 D28 0.30149 -0.00087 0.00000 -0.02592 -0.02585 0.27563 D29 -1.61641 -0.00194 0.00000 -0.02401 -0.02378 -1.64019 D30 -0.09794 0.00131 0.00000 0.01060 0.01057 -0.08737 D31 3.06429 0.00370 0.00000 0.03338 0.03342 3.09771 D32 3.03840 -0.00054 0.00000 -0.01146 -0.01156 3.02684 D33 -0.08256 0.00185 0.00000 0.01132 0.01129 -0.07127 D34 0.60432 -0.00712 0.00000 -0.03158 -0.03161 0.57271 D35 -2.92298 -0.00017 0.00000 0.00092 0.00084 -2.92214 D36 -2.54270 -0.00903 0.00000 -0.05431 -0.05428 -2.59697 D37 0.21319 -0.00207 0.00000 -0.02180 -0.02182 0.19136 D38 -0.59089 0.00669 0.00000 0.02249 0.02249 -0.56840 D39 2.94181 0.00062 0.00000 -0.00010 -0.00008 2.94173 D40 2.57200 0.00914 0.00000 0.04587 0.04580 2.61780 D41 -0.17848 0.00308 0.00000 0.02329 0.02324 -0.15525 D42 2.88130 -0.00383 0.00000 -0.02721 -0.02742 2.85387 D43 -1.39961 -0.00300 0.00000 -0.02738 -0.02742 -1.42703 D44 0.70632 -0.00572 0.00000 -0.03063 -0.03054 0.67578 D45 -0.62662 0.00099 0.00000 -0.00715 -0.00732 -0.63394 D46 1.37565 0.00182 0.00000 -0.00732 -0.00731 1.36834 D47 -2.80160 -0.00090 0.00000 -0.01056 -0.01043 -2.81203 D48 -0.98528 0.00134 0.00000 0.02362 0.02369 -0.96159 D49 -0.57301 0.00001 0.00000 0.01544 0.01551 -0.55749 D50 -2.98256 0.00090 0.00000 0.02198 0.02197 -2.96059 D51 -2.57028 -0.00042 0.00000 0.01380 0.01379 -2.55649 D52 1.14030 0.00649 0.00000 0.04085 0.04081 1.18111 D53 1.55257 0.00516 0.00000 0.03267 0.03263 1.58520 D54 -0.19184 0.00066 0.00000 0.00789 0.00789 -0.18395 D55 1.83730 -0.00130 0.00000 0.00434 0.00446 1.84175 D56 -2.31458 -0.00057 0.00000 0.00126 0.00127 -2.31331 D57 -2.24651 0.00015 0.00000 -0.00318 -0.00307 -2.24958 D58 -0.21738 -0.00182 0.00000 -0.00674 -0.00650 -0.22388 D59 1.91393 -0.00108 0.00000 -0.00982 -0.00969 1.90424 D60 1.89216 0.00199 0.00000 0.01150 0.01147 1.90363 D61 -2.36189 0.00002 0.00000 0.00795 0.00805 -2.35385 D62 -0.23059 0.00076 0.00000 0.00487 0.00486 -0.22573 D63 -0.42941 0.00440 0.00000 0.01975 0.01981 -0.40960 D64 -2.61189 0.00389 0.00000 0.02702 0.02702 -2.58487 D65 1.68319 0.00328 0.00000 0.02749 0.02753 1.71071 D66 3.07327 -0.00124 0.00000 -0.00889 -0.00891 3.06436 D67 0.89079 -0.00174 0.00000 -0.00161 -0.00170 0.88909 D68 -1.09732 -0.00235 0.00000 -0.00115 -0.00119 -1.09851 D69 -1.32285 -0.00376 0.00000 -0.01935 -0.01957 -1.34242 D70 -1.09537 -0.00513 0.00000 -0.05063 -0.04945 -1.14482 D71 -1.94934 -0.00025 0.00000 0.01796 0.01696 -1.93238 D72 0.81149 -0.00192 0.00000 -0.01843 -0.01864 0.79285 D73 1.03897 -0.00329 0.00000 -0.04971 -0.04852 0.99045 D74 0.18500 0.00159 0.00000 0.01888 0.01790 0.20289 D75 2.82235 -0.00186 0.00000 -0.01792 -0.01810 2.80425 D76 3.04983 -0.00323 0.00000 -0.04920 -0.04798 3.00185 D77 2.19585 0.00165 0.00000 0.01939 0.01843 2.21429 Item Value Threshold Converged? Maximum Force 0.022860 0.000450 NO RMS Force 0.004379 0.000300 NO Maximum Displacement 0.172886 0.001800 NO RMS Displacement 0.037232 0.001200 NO Predicted change in Energy=-1.236324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591724 -3.393292 -0.470082 2 6 0 -0.739475 -3.027190 -0.502332 3 1 0 1.182746 -3.719422 0.389952 4 1 0 -1.475309 -2.974943 0.304078 5 6 0 -0.846475 -1.816914 -1.391634 6 8 0 -1.775911 -1.135365 -1.787481 7 6 0 1.333809 -2.426674 -1.351376 8 8 0 2.489601 -2.319112 -1.725064 9 8 0 0.436139 -1.461157 -1.843000 10 6 0 -1.419588 -5.764894 -1.136482 11 6 0 -0.036389 -6.066854 -1.062148 12 1 0 -2.150751 -6.440301 -0.670419 13 1 0 0.304432 -6.927822 -0.470368 14 6 0 0.837064 -5.226409 -1.701538 15 6 0 0.443553 -4.526518 -2.964484 16 1 0 1.923829 -5.294270 -1.530402 17 1 0 1.207948 -3.704385 -3.068277 18 1 0 0.583534 -5.244331 -3.815092 19 6 0 -1.794143 -4.609103 -1.767863 20 6 0 -1.036180 -4.049874 -2.928317 21 1 0 -1.197394 -2.937302 -2.781738 22 1 0 -2.823783 -4.226684 -1.674885 23 1 0 -1.536028 -4.347774 -3.886437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381000 0.000000 3 H 1.093310 2.229415 0.000000 4 H 2.246545 1.092922 2.761681 0.000000 5 C 2.324358 1.505681 3.303229 2.147534 0.000000 6 O 3.526963 2.510938 4.491349 2.801612 1.218629 7 C 1.503902 2.319483 2.173993 3.306399 2.264302 8 O 2.516104 3.524681 2.853424 4.502005 3.390100 9 O 2.375343 2.373166 3.262400 3.248865 1.405486 10 C 3.180246 2.891319 3.645010 3.140405 3.997512 11 C 2.809449 3.169745 3.017503 3.673823 4.338985 12 H 4.104336 3.697199 4.431679 3.662591 4.857674 13 H 3.546187 4.038031 3.435902 4.403691 5.319276 14 C 2.221935 2.959752 2.600930 3.799824 3.815101 15 C 2.743757 3.116044 3.528464 4.095475 3.388212 16 H 2.551960 3.645513 2.591739 4.505412 4.448128 17 H 2.688332 3.291675 3.458354 4.370896 3.254893 18 H 3.823023 4.200053 4.512959 5.133860 4.434553 19 C 2.975700 2.283931 3.782799 2.658020 2.972531 20 C 3.020611 2.649399 4.005464 3.434631 2.717258 21 H 2.958484 2.326684 4.041831 3.098534 1.819561 22 H 3.716421 2.675446 4.535763 2.702135 3.130012 23 H 4.136405 3.718952 5.106277 4.410076 3.620052 6 7 8 9 10 6 O 0.000000 7 C 3.395294 0.000000 8 O 4.427160 1.219454 0.000000 9 O 2.236602 1.407028 2.228610 0.000000 10 C 4.688636 4.332562 5.244197 4.739730 0.000000 11 C 5.279359 3.900258 4.567894 4.695259 1.417725 12 H 5.434214 5.358645 6.295185 5.732262 1.099086 13 H 6.294058 4.700653 5.252565 5.637898 2.183656 14 C 4.855066 2.864941 3.344221 3.789179 2.387830 15 C 4.220340 2.793568 3.255015 3.264081 2.889024 16 H 5.572311 2.933135 3.034725 4.123553 3.399279 17 H 4.140496 2.143860 2.316428 2.670031 3.857652 18 H 5.153812 3.817329 4.069179 4.268873 3.385030 19 C 3.473841 3.836736 4.857608 3.858674 1.369229 20 C 3.216064 3.276945 4.107857 3.169715 2.509774 21 H 2.137804 2.951892 3.884927 2.393463 3.278950 22 H 3.266032 4.542056 5.645654 4.278259 2.151217 23 H 3.844831 4.284055 4.999269 4.049399 3.095811 11 12 13 14 15 11 C 0.000000 12 H 2.182531 0.000000 13 H 1.098921 2.511099 0.000000 14 C 1.370433 3.385820 2.166629 0.000000 15 C 2.494366 3.956731 3.465001 1.496573 0.000000 16 H 2.158380 4.319162 2.532709 1.102248 2.199375 17 H 3.339789 4.951346 4.237455 2.078964 1.127376 18 H 2.939310 4.335392 3.754892 2.128781 1.121777 19 C 2.390140 2.164449 3.385848 2.703463 2.538898 20 C 2.924102 3.471961 4.015138 2.529479 1.555026 21 H 3.754866 4.199710 4.849965 3.247439 2.291661 22 H 3.395768 2.522306 4.304966 3.794992 3.525401 23 H 3.630532 3.885786 4.659771 3.343254 2.191047 16 17 18 19 20 16 H 0.000000 17 H 2.324926 0.000000 18 H 2.649281 1.821829 0.000000 19 C 3.788028 3.394427 3.201250 0.000000 20 C 3.502048 2.274876 2.199220 1.494623 0.000000 21 H 4.106479 2.540903 3.092233 2.044252 1.133707 22 H 4.868310 4.297580 4.150409 1.102293 2.190406 23 H 4.291546 2.934746 2.302487 2.150180 1.120976 21 22 23 21 H 0.000000 22 H 2.352184 0.000000 23 H 1.823311 2.562019 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 0.279160 0.675845 -1.134841 2 6 0 0.322276 -0.704447 -1.125011 3 1 0 0.095817 1.340672 -1.983202 4 1 0 0.195132 -1.418918 -1.942229 5 6 0 1.478930 -1.107059 -0.249151 6 8 0 1.925324 -2.176836 0.126836 7 6 0 1.398530 1.155812 -0.252592 8 8 0 1.777059 2.247830 0.136355 9 8 0 2.128984 0.048655 0.216839 10 6 0 -2.494636 -0.732407 -0.473899 11 6 0 -2.463444 0.684028 -0.525696 12 1 0 -3.325841 -1.276844 -0.943662 13 1 0 -3.223793 1.227042 -1.104172 14 6 0 -1.437317 1.325196 0.117773 15 6 0 -0.841789 0.758045 1.368140 16 1 0 -1.248866 2.400088 -0.037289 17 1 0 0.137613 1.306121 1.474727 18 1 0 -1.501341 1.049080 2.227600 19 6 0 -1.455417 -1.378108 0.140820 20 6 0 -0.726566 -0.791477 1.306383 21 1 0 0.316013 -1.207196 1.146699 22 1 0 -1.326326 -2.467146 0.029552 23 1 0 -1.127720 -1.222657 2.260189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626107 0.8696356 0.6574746 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 425.4503116493 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= 13.522156 Diff= 0.919D+01 RMSDP= 0.188D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 0.552161 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.346419 Diff=-0.899D+00 RMSDP= 0.242D-02. It= 4 PL= 0.308D-02 DiagD=F ESCF= -0.485236 Diff=-0.139D+00 RMSDP= 0.299D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -0.446100 Diff= 0.391D-01 RMSDP= 0.126D-03. It= 6 PL= 0.657D-03 DiagD=F ESCF= -0.446494 Diff=-0.393D-03 RMSDP= 0.120D-03. It= 7 PL= 0.739D-04 DiagD=F ESCF= -0.446725 Diff=-0.231D-03 RMSDP= 0.114D-04. It= 8 PL= 0.405D-04 DiagD=F ESCF= -0.446620 Diff= 0.105D-03 RMSDP= 0.739D-05. It= 9 PL= 0.219D-04 DiagD=F ESCF= -0.446621 Diff=-0.933D-06 RMSDP= 0.116D-04. It= 10 PL= 0.770D-05 DiagD=F ESCF= -0.446622 Diff=-0.150D-05 RMSDP= 0.204D-05. It= 11 PL= 0.480D-05 DiagD=F ESCF= -0.446622 Diff= 0.652D-06 RMSDP= 0.152D-05. 3-point extrapolation. It= 12 PL= 0.357D-05 DiagD=F ESCF= -0.446622 Diff=-0.358D-07 RMSDP= 0.344D-05. It= 13 PL= 0.134D-04 DiagD=F ESCF= -0.446622 Diff=-0.214D-07 RMSDP= 0.184D-05. It= 14 PL= 0.409D-05 DiagD=F ESCF= -0.446622 Diff= 0.408D-07 RMSDP= 0.135D-05. It= 15 PL= 0.304D-05 DiagD=F ESCF= -0.446622 Diff=-0.282D-07 RMSDP= 0.353D-05. It= 16 PL= 0.516D-06 DiagD=F ESCF= -0.446622 Diff=-0.113D-06 RMSDP= 0.887D-07. Energy= -0.016413373268 NIter= 17. Dipole moment= -1.822056 -0.019205 -0.855725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015090314 0.017971649 0.010422606 2 6 -0.007054593 0.024465087 0.015366391 3 1 -0.004471698 -0.015606305 -0.001137227 4 1 -0.002821032 -0.018842391 0.000498819 5 6 0.003066295 -0.001967554 0.003580731 6 8 -0.005289486 0.011807468 0.003992125 7 6 -0.000548388 -0.001702934 -0.002369008 8 8 0.004016309 0.002216164 0.003543677 9 8 0.001478240 0.001792549 0.000968676 10 6 0.008589107 -0.007624516 0.000549669 11 6 -0.011388675 -0.003725789 -0.000735791 12 1 0.000235793 0.004083293 0.006344065 13 1 0.000549488 0.003053041 0.004139878 14 6 0.009662645 -0.001159345 -0.008664527 15 6 -0.016558784 0.007002864 0.012927782 16 1 0.000627611 -0.001844218 0.000177452 17 1 -0.011069710 0.000614067 -0.014718915 18 1 -0.001336535 0.001423449 -0.000666501 19 6 -0.008313457 -0.000095041 -0.011980680 20 6 0.015493683 -0.008500094 0.006353357 21 1 0.010129162 -0.012880787 -0.030679761 22 1 -0.000635945 0.000026633 0.001377105 23 1 0.000549655 -0.000507291 0.000710078 ------------------------------------------------------------------- Cartesian Forces: Max 0.030679761 RMS 0.008989807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019517849 RMS 0.003588461 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.19560 0.00205 0.00233 0.00495 0.00906 Eigenvalues --- 0.00950 0.01192 0.01220 0.01266 0.01589 Eigenvalues --- 0.01842 0.02240 0.02275 0.02443 0.02569 Eigenvalues --- 0.02802 0.02984 0.03144 0.03389 0.03482 Eigenvalues --- 0.03556 0.04134 0.04347 0.04496 0.04931 Eigenvalues --- 0.05215 0.05484 0.06217 0.07580 0.09461 Eigenvalues --- 0.10436 0.10619 0.11307 0.11394 0.11999 Eigenvalues --- 0.12716 0.13876 0.15933 0.16822 0.17526 Eigenvalues --- 0.23988 0.26603 0.28727 0.29094 0.31476 Eigenvalues --- 0.32413 0.33826 0.34630 0.35360 0.35990 Eigenvalues --- 0.36176 0.36498 0.37325 0.39238 0.41738 Eigenvalues --- 0.43467 0.48379 0.49450 0.69266 0.71406 Eigenvalues --- 0.76824 0.89161 1.049981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15715 -0.00730 -0.01564 -0.00137 -0.05576 R6 R7 R8 R9 R10 1 0.18491 -0.02435 0.01742 0.10034 0.04729 R11 R12 R13 R14 R15 1 -0.01026 0.00263 0.08690 0.01065 0.19382 R16 R17 R18 R19 R20 1 -0.00295 -0.14143 -0.00349 -0.15000 -0.01967 R21 R22 R23 R24 R25 1 -0.00747 0.02483 0.00625 0.00058 -0.00011 R26 R27 R28 A1 A2 1 0.00029 0.09182 0.00712 0.04749 0.03742 A3 A4 A5 A6 A7 1 -0.00191 0.02520 0.02652 0.00826 0.01022 A8 A9 A10 A11 A12 1 -0.04749 0.03286 -0.01702 -0.01518 -0.01788 A13 A14 A15 A16 A17 1 0.00242 -0.03829 0.10105 0.03629 -0.05995 A18 A19 A20 A21 A22 1 -0.01278 -0.02539 0.00061 0.02446 -0.02409 A23 A24 A25 A26 A27 1 -0.00654 0.03041 0.03189 0.00629 -0.00715 A28 A29 A30 A31 A32 1 0.14101 -0.10822 0.02838 -0.02295 -0.07769 A33 A34 A35 A36 A37 1 0.03574 0.21606 0.16742 0.03602 -0.00402 A38 A39 A40 A41 A42 1 -0.01372 -0.01127 -0.01870 0.02640 0.21479 A43 A44 A45 A46 A47 1 -0.11835 -0.09836 -0.05141 0.22381 0.17020 A48 D1 D2 D3 D4 1 0.15547 0.00373 0.10022 0.08906 -0.11543 D5 D6 D7 D8 D9 1 -0.01894 -0.03010 0.01971 0.04894 0.08017 D10 D11 D12 D13 D14 1 -0.09841 -0.06918 -0.03794 0.02902 -0.01703 D15 D16 D17 D18 D19 1 0.11016 0.06411 -0.01240 -0.03170 0.05805 D20 D21 D22 D23 D24 1 0.03874 0.04691 0.00927 -0.01378 -0.06396 D25 D26 D27 D28 D29 1 -0.05724 -0.03439 0.02416 -0.06357 -0.03128 D30 D31 D32 D33 D34 1 -0.01588 -0.01099 -0.02824 -0.02335 -0.07513 D35 D36 D37 D38 D39 1 -0.01522 -0.08865 -0.02874 0.09596 -0.00277 D40 D41 D42 D43 D44 1 0.10245 0.00372 -0.04239 -0.04770 -0.05722 D45 D46 D47 D48 D49 1 0.05241 0.04710 0.03757 -0.18623 -0.05205 D50 D51 D52 D53 D54 1 -0.12068 0.01349 -0.09595 0.03822 -0.03035 D55 D56 D57 D58 D59 1 0.23101 0.10892 -0.18155 0.07980 -0.04229 D60 D61 D62 D63 D64 1 -0.12400 0.13736 0.01527 0.09368 -0.01644 D65 D66 D67 D68 D69 1 0.03569 0.03629 -0.07383 -0.02170 0.05184 D70 D71 D72 D73 D74 1 0.07546 -0.13375 0.17895 0.20257 -0.00664 D75 D76 D77 1 0.10735 0.13097 -0.07824 RFO step: Lambda0=2.679293745D-05 Lambda=-2.60775955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03498923 RMS(Int)= 0.00087927 Iteration 2 RMS(Cart)= 0.00132192 RMS(Int)= 0.00046689 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00046689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 0.00799 0.00000 0.01494 0.01513 2.62484 R2 2.06606 0.00134 0.00000 -0.00037 -0.00037 2.06569 R3 2.84196 0.00217 0.00000 -0.00481 -0.00459 2.83738 R4 2.06532 0.00137 0.00000 -0.00050 -0.00050 2.06482 R5 2.84532 0.00200 0.00000 -0.00593 -0.00662 2.83870 R6 4.39680 0.01030 0.00000 0.07851 0.07898 4.47578 R7 2.30287 0.00562 0.00000 0.00045 -0.00114 2.30173 R8 2.65598 0.00035 0.00000 0.00048 0.00065 2.65664 R9 3.43847 0.00847 0.00000 0.08321 0.08388 3.52235 R10 4.03986 0.01033 0.00000 0.06695 0.06744 4.10730 R11 2.30443 -0.00020 0.00000 0.00069 0.00087 2.30530 R12 2.65890 -0.00046 0.00000 0.00012 0.00026 2.65916 R13 4.05131 0.00577 0.00000 0.06941 0.06913 4.12044 R14 4.37742 0.00604 0.00000 0.05928 0.05919 4.43660 R15 2.67911 -0.00470 0.00000 -0.01294 -0.01290 2.66621 R16 2.07697 0.00002 0.00000 0.00024 0.00024 2.07721 R17 2.58747 0.00615 0.00000 0.01080 0.01085 2.59832 R18 2.07666 0.00001 0.00000 0.00025 0.00025 2.07691 R19 2.58974 0.00694 0.00000 0.01150 0.01148 2.60123 R20 2.82811 -0.00057 0.00000 -0.00225 -0.00228 2.82584 R21 2.08295 0.00076 0.00000 0.00057 0.00057 2.08352 R22 2.13043 0.00077 0.00000 -0.00022 -0.00068 2.12975 R23 2.11985 -0.00057 0.00000 0.00211 0.00211 2.12196 R24 2.93857 -0.01952 0.00000 -0.03841 -0.03882 2.89975 R25 2.82443 0.00003 0.00000 0.00020 0.00020 2.82463 R26 2.08303 0.00072 0.00000 0.00013 0.00013 2.08316 R27 2.14240 0.00193 0.00000 -0.00285 -0.00267 2.13972 R28 2.11834 -0.00072 0.00000 0.00049 0.00049 2.11882 A1 2.23767 -0.00175 0.00000 -0.01076 -0.01153 2.22614 A2 1.86666 -0.00175 0.00000 -0.00165 -0.00168 1.86498 A3 1.96704 0.00784 0.00000 0.03862 0.03859 2.00563 A4 2.27108 -0.00139 0.00000 -0.01094 -0.01176 2.25932 A5 1.87065 -0.00114 0.00000 -0.00117 -0.00113 1.86952 A6 1.79552 -0.00275 0.00000 -0.01271 -0.01280 1.78271 A7 1.92786 0.00652 0.00000 0.03714 0.03699 1.96485 A8 2.20000 0.00263 0.00000 0.01283 0.01199 2.21198 A9 2.34006 -0.00061 0.00000 0.00273 0.00351 2.34356 A10 1.90529 0.00066 0.00000 0.00012 0.00035 1.90563 A11 2.03771 -0.00005 0.00000 -0.00294 -0.00396 2.03375 A12 1.65741 -0.00227 0.00000 -0.01517 -0.01518 1.64223 A13 2.35174 -0.00020 0.00000 0.00158 0.00172 2.35346 A14 1.90816 0.00117 0.00000 -0.00007 -0.00021 1.90795 A15 1.62809 0.00066 0.00000 0.00168 0.00155 1.62965 A16 2.02315 -0.00097 0.00000 -0.00158 -0.00159 2.02156 A17 1.66262 -0.00183 0.00000 -0.00653 -0.00645 1.65617 A18 1.87162 0.00093 0.00000 0.00235 0.00224 1.87386 A19 2.08970 0.00102 0.00000 0.00432 0.00427 2.09397 A20 2.06106 -0.00106 0.00000 0.00121 0.00112 2.06218 A21 2.13209 0.00000 0.00000 -0.00602 -0.00607 2.12602 A22 2.09173 0.00083 0.00000 0.00422 0.00419 2.09592 A23 2.05641 -0.00098 0.00000 0.00131 0.00116 2.05757 A24 2.13418 0.00008 0.00000 -0.00634 -0.00636 2.12783 A25 2.10941 -0.00018 0.00000 -0.00114 -0.00124 2.10817 A26 2.11555 -0.00105 0.00000 -0.00341 -0.00334 2.11221 A27 2.00321 0.00237 0.00000 0.00651 0.00652 2.00973 A28 1.81363 -0.00153 0.00000 0.00701 0.00719 1.82082 A29 1.88371 0.00068 0.00000 0.00153 0.00146 1.88518 A30 1.95404 0.00397 0.00000 0.01005 0.01014 1.96417 A31 1.88832 0.00100 0.00000 -0.00305 -0.00287 1.88545 A32 2.00845 0.00008 0.00000 -0.00712 -0.00772 2.00073 A33 1.90977 -0.00401 0.00000 -0.00760 -0.00749 1.90228 A34 1.98307 -0.00163 0.00000 -0.02930 -0.03028 1.95279 A35 2.43083 -0.00250 0.00000 -0.04155 -0.04222 2.38861 A36 2.13546 0.00039 0.00000 -0.00071 -0.00078 2.13469 A37 2.10537 -0.00130 0.00000 -0.00205 -0.00209 2.10328 A38 1.99258 0.00223 0.00000 0.00796 0.00793 2.00050 A39 1.96703 0.00237 0.00000 0.00670 0.00663 1.97366 A40 2.02542 0.00070 0.00000 -0.00864 -0.00880 2.01662 A41 1.89967 -0.00240 0.00000 -0.00266 -0.00260 1.89707 A42 1.76673 -0.00211 0.00000 0.00162 0.00188 1.76861 A43 1.91565 0.00057 0.00000 0.00290 0.00286 1.91851 A44 1.88378 0.00099 0.00000 0.00067 0.00059 1.88436 A45 1.19199 -0.00150 0.00000 -0.02430 -0.02432 1.16767 A46 1.63160 -0.00133 0.00000 -0.02716 -0.02849 1.60311 A47 2.31260 -0.00252 0.00000 -0.03751 -0.03938 2.27322 A48 2.75392 -0.00289 0.00000 -0.05398 -0.05484 2.69908 D1 0.01058 0.00036 0.00000 -0.00213 -0.00183 0.00874 D2 2.41298 0.00905 0.00000 0.05156 0.05112 2.46410 D3 -2.94161 0.00860 0.00000 0.05742 0.05688 -2.88473 D4 -2.41350 -0.00916 0.00000 -0.05700 -0.05622 -2.46972 D5 -0.01110 -0.00047 0.00000 -0.00331 -0.00326 -0.01436 D6 0.91749 -0.00092 0.00000 0.00256 0.00250 0.91999 D7 -3.07370 0.00163 0.00000 0.01094 0.01105 -3.06265 D8 0.04855 0.00150 0.00000 0.00598 0.00594 0.05450 D9 -1.63997 0.00309 0.00000 0.01233 0.01227 -1.62770 D10 0.66232 -0.00260 0.00000 -0.01492 -0.01516 0.64716 D11 -2.49861 -0.00273 0.00000 -0.01988 -0.02026 -2.51887 D12 2.09606 -0.00114 0.00000 -0.01353 -0.01394 2.08212 D13 3.09323 -0.00115 0.00000 -0.00681 -0.00665 3.08658 D14 -0.02955 -0.00065 0.00000 -0.00034 -0.00040 -0.02995 D15 -0.63051 0.00275 0.00000 0.01677 0.01703 -0.61348 D16 2.52989 0.00325 0.00000 0.02324 0.02328 2.55317 D17 -2.23152 -0.00127 0.00000 -0.00456 -0.00404 -2.23556 D18 1.13841 -0.00023 0.00000 0.01691 0.01662 1.15503 D19 1.08909 0.00707 0.00000 0.05501 0.05584 1.14493 D20 -1.82417 0.00811 0.00000 0.07649 0.07650 -1.74767 D21 0.05948 0.00164 0.00000 0.00419 0.00423 0.06371 D22 -3.06698 0.00205 0.00000 0.00933 0.00915 -3.05783 D23 -1.50961 0.00113 0.00000 0.00049 0.00059 -1.50902 D24 1.59621 0.00208 0.00000 0.04683 0.04521 1.64142 D25 -0.06648 -0.00198 0.00000 -0.00627 -0.00628 -0.07276 D26 3.05985 -0.00207 0.00000 -0.01015 -0.01026 3.04958 D27 1.59770 -0.00179 0.00000 -0.00684 -0.00698 1.59073 D28 0.27563 -0.00074 0.00000 -0.02569 -0.02556 0.25008 D29 -1.64019 -0.00182 0.00000 -0.02520 -0.02492 -1.66511 D30 -0.08737 0.00109 0.00000 0.01144 0.01141 -0.07596 D31 3.09771 0.00305 0.00000 0.03220 0.03229 3.13000 D32 3.02684 -0.00053 0.00000 -0.00857 -0.00872 3.01812 D33 -0.07127 0.00144 0.00000 0.01219 0.01217 -0.05910 D34 0.57271 -0.00545 0.00000 -0.02351 -0.02346 0.54924 D35 -2.92214 -0.00050 0.00000 -0.00410 -0.00410 -2.92624 D36 -2.59697 -0.00709 0.00000 -0.04386 -0.04380 -2.64078 D37 0.19136 -0.00213 0.00000 -0.02445 -0.02444 0.16693 D38 -0.56840 0.00491 0.00000 0.01168 0.01159 -0.55681 D39 2.94173 0.00074 0.00000 0.00401 0.00394 2.94567 D40 2.61780 0.00690 0.00000 0.03269 0.03260 2.65040 D41 -0.15525 0.00274 0.00000 0.02503 0.02495 -0.13030 D42 2.85387 -0.00274 0.00000 -0.01749 -0.01782 2.83605 D43 -1.42703 -0.00204 0.00000 -0.01700 -0.01705 -1.44408 D44 0.67578 -0.00414 0.00000 -0.01926 -0.01915 0.65663 D45 -0.63394 0.00053 0.00000 -0.01216 -0.01246 -0.64640 D46 1.36834 0.00123 0.00000 -0.01168 -0.01170 1.35665 D47 -2.81203 -0.00087 0.00000 -0.01394 -0.01379 -2.82582 D48 -0.96159 0.00149 0.00000 0.03062 0.03066 -0.93093 D49 -0.55749 0.00046 0.00000 0.02272 0.02273 -0.53476 D50 -2.96059 0.00102 0.00000 0.02686 0.02681 -2.93378 D51 -2.55649 0.00000 0.00000 0.01895 0.01888 -2.53761 D52 1.18111 0.00542 0.00000 0.04401 0.04390 1.22501 D53 1.58520 0.00440 0.00000 0.03610 0.03597 1.62118 D54 -0.18395 0.00058 0.00000 0.00831 0.00826 -0.17569 D55 1.84175 0.00007 0.00000 0.00936 0.00945 1.85121 D56 -2.31331 -0.00002 0.00000 0.00204 0.00205 -2.31126 D57 -2.24958 -0.00044 0.00000 -0.00337 -0.00327 -2.25285 D58 -0.22388 -0.00096 0.00000 -0.00231 -0.00207 -0.22596 D59 1.90424 -0.00105 0.00000 -0.00963 -0.00948 1.89476 D60 1.90363 0.00129 0.00000 0.01155 0.01151 1.91515 D61 -2.35385 0.00077 0.00000 0.01260 0.01270 -2.34114 D62 -0.22573 0.00068 0.00000 0.00528 0.00530 -0.22043 D63 -0.40960 0.00324 0.00000 0.01023 0.01024 -0.39937 D64 -2.58487 0.00250 0.00000 0.01606 0.01613 -2.56874 D65 1.71071 0.00218 0.00000 0.01344 0.01348 1.72420 D66 3.06436 -0.00079 0.00000 -0.00629 -0.00632 3.05803 D67 0.88909 -0.00153 0.00000 -0.00046 -0.00043 0.88866 D68 -1.09851 -0.00185 0.00000 -0.00308 -0.00308 -1.10159 D69 -1.34242 -0.00302 0.00000 -0.02469 -0.02487 -1.36730 D70 -1.14482 -0.00419 0.00000 -0.05794 -0.05645 -1.20127 D71 -1.93238 -0.00088 0.00000 0.00843 0.00723 -1.92515 D72 0.79285 -0.00119 0.00000 -0.01995 -0.02015 0.77270 D73 0.99045 -0.00236 0.00000 -0.05320 -0.05173 0.93873 D74 0.20289 0.00095 0.00000 0.01317 0.01196 0.21485 D75 2.80425 -0.00114 0.00000 -0.01574 -0.01589 2.78836 D76 3.00185 -0.00231 0.00000 -0.04898 -0.04746 2.95439 D77 2.21429 0.00100 0.00000 0.01738 0.01622 2.23051 Item Value Threshold Converged? Maximum Force 0.019518 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.171140 0.001800 NO RMS Displacement 0.035872 0.001200 NO Predicted change in Energy=-9.694108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588304 -3.421138 -0.473812 2 6 0 -0.751105 -3.054802 -0.507223 3 1 0 1.153399 -3.803008 0.380439 4 1 0 -1.493998 -3.065507 0.293961 5 6 0 -0.853233 -1.830858 -1.372129 6 8 0 -1.778029 -1.143980 -1.767771 7 6 0 1.329712 -2.439667 -1.334889 8 8 0 2.484639 -2.326006 -1.710938 9 8 0 0.432156 -1.464677 -1.808080 10 6 0 -1.406744 -5.723775 -1.111828 11 6 0 -0.030788 -6.028519 -1.044673 12 1 0 -2.136945 -6.364782 -0.597843 13 1 0 0.318856 -6.863377 -0.421228 14 6 0 0.844599 -5.204999 -1.715709 15 6 0 0.436115 -4.523668 -2.982616 16 1 0 1.932612 -5.279762 -1.553670 17 1 0 1.191506 -3.697159 -3.110820 18 1 0 0.570522 -5.251387 -3.827156 19 6 0 -1.787099 -4.585188 -1.782272 20 6 0 -1.025071 -4.055943 -2.954205 21 1 0 -1.178430 -2.940539 -2.834031 22 1 0 -2.815630 -4.199199 -1.690999 23 1 0 -1.522393 -4.372655 -3.907897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389005 0.000000 3 H 1.093116 2.230447 0.000000 4 H 2.247649 1.092658 2.749563 0.000000 5 C 2.326799 1.502176 3.314731 2.170437 0.000000 6 O 3.529775 2.508943 4.503167 2.832610 1.218024 7 C 1.501475 2.322331 2.198212 3.319362 2.266557 8 O 2.515131 3.528471 2.885757 4.516197 3.391364 9 O 2.373266 2.370829 3.282925 3.269755 1.405832 10 C 3.112783 2.814042 3.531365 3.008363 3.940678 11 C 2.739998 3.106558 2.895883 3.565440 4.289988 12 H 4.013403 3.589531 4.283233 3.477631 4.775344 13 H 3.453168 3.956950 3.271848 4.268694 5.253975 14 C 2.188642 2.937695 2.540624 3.753030 3.792823 15 C 2.744601 3.113620 3.513401 4.072779 3.392243 16 H 2.535298 3.639757 2.555142 4.478651 4.437209 17 H 2.719164 3.311356 3.493072 4.382174 3.269111 18 H 3.820346 4.194477 4.487917 5.101364 4.444576 19 C 2.951206 2.245243 3.733049 2.589611 2.937117 20 C 3.026269 2.658018 3.991185 3.428037 2.735598 21 H 2.987133 2.368481 4.063755 3.146353 1.863949 22 H 3.697795 2.640689 4.494554 2.640462 3.092203 23 H 4.141662 3.727761 5.086667 4.400574 3.652209 6 7 8 9 10 6 O 0.000000 7 C 3.394738 0.000000 8 O 4.423885 1.219913 0.000000 9 O 2.233694 1.407168 2.228006 0.000000 10 C 4.641405 4.280574 5.200638 4.691080 0.000000 11 C 5.237790 3.849031 4.525470 4.650350 1.410898 12 H 5.362307 5.288429 6.237767 5.663566 1.099211 13 H 6.238719 4.628803 5.190540 5.575137 2.180210 14 C 4.834539 2.833270 3.313360 3.764126 2.387959 15 C 4.219073 2.802960 3.262412 3.276733 2.887254 16 H 5.560521 2.911613 3.009010 4.107427 3.397597 17 H 4.140127 2.180440 2.347748 2.694016 3.854095 18 H 5.160189 3.833214 4.086572 4.293598 3.392011 19 C 3.441251 3.810239 4.832880 3.829274 1.374972 20 C 3.233281 3.283221 4.105662 3.186185 2.514297 21 H 2.173489 2.964638 3.880343 2.413448 3.280932 22 H 3.227518 4.517370 5.621574 4.247285 2.155164 23 H 3.881988 4.300153 5.007165 4.084829 3.107555 11 12 13 14 15 11 C 0.000000 12 H 2.179135 0.000000 13 H 1.099055 2.512121 0.000000 14 C 1.376509 3.388854 2.168480 0.000000 15 C 2.497639 3.962005 3.471123 1.495368 0.000000 16 H 2.162095 4.318816 2.528729 1.102550 2.202968 17 H 3.346372 4.950743 4.245039 2.083329 1.127018 18 H 2.950885 4.358726 3.776532 2.129667 1.122892 19 C 2.389955 2.166154 3.387866 2.704520 2.527309 20 C 2.919925 3.481299 4.012953 2.519894 1.534483 21 H 3.748934 4.200563 4.842741 3.235903 2.266083 22 H 3.394038 2.518999 4.305249 3.795988 3.513887 23 H 3.628336 3.911866 4.663770 3.331836 2.171336 16 17 18 19 20 16 H 0.000000 17 H 2.340638 0.000000 18 H 2.650440 1.820544 0.000000 19 C 3.790902 3.380195 3.191198 0.000000 20 C 3.493868 2.250882 2.176476 1.494727 0.000000 21 H 4.097544 2.503135 3.063519 2.044882 1.132293 22 H 4.871578 4.280780 4.139600 1.102359 2.195976 23 H 4.278116 2.908070 2.271339 2.152561 1.121233 21 22 23 21 H 0.000000 22 H 2.360332 0.000000 23 H 1.822760 2.572389 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 0.252854 0.677813 -1.126365 2 6 0 0.296995 -0.710424 -1.112883 3 1 0 0.010562 1.328459 -1.970673 4 1 0 0.110925 -1.418870 -1.923675 5 6 0 1.466110 -1.107274 -0.257188 6 8 0 1.919734 -2.172217 0.121896 7 6 0 1.382786 1.157746 -0.261874 8 8 0 1.763692 2.248910 0.128588 9 8 0 2.123175 0.051048 0.193278 10 6 0 -2.449387 -0.734624 -0.499999 11 6 0 -2.425219 0.675280 -0.547131 12 1 0 -3.244540 -1.287946 -1.019450 13 1 0 -3.157520 1.218695 -1.160611 14 6 0 -1.418249 1.325006 0.130102 15 6 0 -0.846956 0.750978 1.387179 16 1 0 -1.237850 2.402684 -0.017149 17 1 0 0.133258 1.291068 1.520042 18 1 0 -1.520664 1.039207 2.238018 19 6 0 -1.428736 -1.379348 0.158142 20 6 0 -0.732797 -0.778417 1.336599 21 1 0 0.315756 -1.185744 1.207336 22 1 0 -1.293409 -2.468102 0.050912 23 1 0 -1.153733 -1.201791 2.285668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577437 0.8816345 0.6668250 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 426.4940207616 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= 13.252825 Diff= 0.892D+01 RMSDP= 0.188D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 0.289670 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.606800 Diff=-0.896D+00 RMSDP= 0.242D-02. It= 4 PL= 0.328D-02 DiagD=F ESCF= -0.745037 Diff=-0.138D+00 RMSDP= 0.310D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -0.706291 Diff= 0.387D-01 RMSDP= 0.143D-03. It= 6 PL= 0.656D-03 DiagD=F ESCF= -0.706749 Diff=-0.458D-03 RMSDP= 0.154D-03. It= 7 PL= 0.982D-04 DiagD=F ESCF= -0.707084 Diff=-0.336D-03 RMSDP= 0.293D-04. It= 8 PL= 0.730D-04 DiagD=F ESCF= -0.706951 Diff= 0.133D-03 RMSDP= 0.216D-04. It= 9 PL= 0.515D-04 DiagD=F ESCF= -0.706958 Diff=-0.731D-05 RMSDP= 0.459D-04. It= 10 PL= 0.107D-04 DiagD=F ESCF= -0.706979 Diff=-0.206D-04 RMSDP= 0.461D-05. It= 11 PL= 0.107D-04 DiagD=F ESCF= -0.706967 Diff= 0.119D-04 RMSDP= 0.352D-05. 3-point extrapolation. It= 12 PL= 0.774D-05 DiagD=F ESCF= -0.706967 Diff=-0.192D-06 RMSDP= 0.792D-05. It= 13 PL= 0.286D-04 DiagD=F ESCF= -0.706968 Diff=-0.118D-06 RMSDP= 0.424D-05. It= 14 PL= 0.874D-05 DiagD=F ESCF= -0.706967 Diff= 0.225D-06 RMSDP= 0.315D-05. It= 15 PL= 0.667D-05 DiagD=F ESCF= -0.706967 Diff=-0.154D-06 RMSDP= 0.960D-05. It= 16 PL= 0.745D-06 DiagD=F ESCF= -0.706968 Diff=-0.814D-06 RMSDP= 0.106D-06. It= 17 PL= 0.478D-06 DiagD=F ESCF= -0.706968 Diff= 0.614D-06 RMSDP= 0.560D-07. Energy= -0.025981091612 NIter= 18. Dipole moment= -1.897982 -0.027349 -0.811820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012418320 0.012918271 0.007618003 2 6 -0.007431267 0.018509299 0.012501434 3 1 -0.003312013 -0.010925206 -0.001506687 4 1 -0.001322144 -0.014409773 -0.000079885 5 6 0.003751282 -0.002452663 0.005500359 6 8 -0.006380931 0.010968943 0.002968993 7 6 0.000166272 -0.000945554 -0.000213835 8 8 0.003206303 0.001605998 0.003366128 9 8 0.001583712 0.001058909 0.000282604 10 6 0.006496018 -0.007229633 0.000034461 11 6 -0.009415515 -0.004144437 -0.000645261 12 1 0.000328159 0.003460388 0.004869084 13 1 0.000426861 0.002364227 0.002979334 14 6 0.007680794 0.000866591 -0.004504529 15 6 -0.006064231 0.002739882 0.009388937 16 1 0.000448947 -0.001979366 -0.000462456 17 1 -0.009335657 0.000918289 -0.013059567 18 1 0.000095826 0.000824044 -0.000564804 19 6 -0.005743068 0.001310670 -0.007436283 20 6 0.004557816 -0.005022991 0.005947331 21 1 0.009171156 -0.009992983 -0.028074854 22 1 -0.000579041 -0.000282639 0.000576336 23 1 -0.000747598 -0.000160266 0.000515155 ------------------------------------------------------------------- Cartesian Forces: Max 0.028074854 RMS 0.007016478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008977102 RMS 0.002622518 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.19426 0.00199 0.00235 0.00440 0.00878 Eigenvalues --- 0.00935 0.01199 0.01217 0.01261 0.01516 Eigenvalues --- 0.01840 0.02198 0.02279 0.02410 0.02571 Eigenvalues --- 0.02799 0.02975 0.03124 0.03345 0.03474 Eigenvalues --- 0.03518 0.04103 0.04336 0.04489 0.04861 Eigenvalues --- 0.05158 0.05573 0.06223 0.07563 0.09440 Eigenvalues --- 0.10402 0.10606 0.11295 0.11378 0.11979 Eigenvalues --- 0.12689 0.13948 0.16012 0.16764 0.17941 Eigenvalues --- 0.23977 0.26540 0.28719 0.29085 0.31475 Eigenvalues --- 0.32420 0.33808 0.34624 0.35361 0.35967 Eigenvalues --- 0.36174 0.36497 0.37322 0.39227 0.41729 Eigenvalues --- 0.43449 0.48352 0.49431 0.69227 0.71430 Eigenvalues --- 0.76869 0.89145 1.049821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15632 -0.00727 -0.01628 -0.00128 -0.05347 R6 R7 R8 R9 R10 1 0.18369 -0.01537 0.01669 0.09558 0.04409 R11 R12 R13 R14 R15 1 -0.00888 0.00247 0.08618 0.00914 0.19386 R16 R17 R18 R19 R20 1 -0.00296 -0.14187 -0.00351 -0.14943 -0.01941 R21 R22 R23 R24 R25 1 -0.00744 0.02648 0.00624 0.00072 -0.00040 R26 R27 R28 A1 A2 1 0.00033 0.09014 0.00718 0.04426 0.03656 A3 A4 A5 A6 A7 1 -0.00362 0.02160 0.02730 0.00958 0.00962 A8 A9 A10 A11 A12 1 -0.04922 0.02777 -0.01874 -0.00817 -0.01686 A13 A14 A15 A16 A17 1 -0.00088 -0.03798 0.10131 0.03937 -0.06042 A18 A19 A20 A21 A22 1 -0.01168 -0.02528 -0.00011 0.02487 -0.02432 A23 A24 A25 A26 A27 1 -0.00642 0.03046 0.03165 0.00595 -0.00717 A28 A29 A30 A31 A32 1 0.14196 -0.10815 0.02694 -0.02447 -0.07718 A33 A34 A35 A36 A37 1 0.03616 0.22277 0.17179 0.03519 -0.00406 A38 A39 A40 A41 A42 1 -0.01392 -0.01025 -0.01974 0.02636 0.21473 A43 A44 A45 A46 A47 1 -0.11844 -0.09834 -0.04752 0.23156 0.18206 A48 D1 D2 D3 D4 1 0.16282 0.00261 0.09953 0.08605 -0.11554 D5 D6 D7 D8 D9 1 -0.01862 -0.03210 0.02010 0.04859 0.08023 D10 D11 D12 D13 D14 1 -0.09927 -0.07077 -0.03913 0.02719 -0.01740 D15 D16 D17 D18 D19 1 0.10973 0.06514 -0.01684 -0.02675 0.05010 D20 D21 D22 D23 D24 1 0.04020 0.04716 0.01086 -0.01346 -0.05407 D25 D26 D27 D28 D29 1 -0.05719 -0.03513 0.02458 -0.06905 -0.03649 D30 D31 D32 D33 D34 1 -0.01598 -0.01226 -0.02749 -0.02377 -0.07494 D35 D36 D37 D38 D39 1 -0.01527 -0.08812 -0.02846 0.09631 -0.00211 D40 D41 D42 D43 D44 1 0.10228 0.00386 -0.04019 -0.04708 -0.05788 D45 D46 D47 D48 D49 1 0.05477 0.04788 0.03708 -0.18544 -0.05531 D50 D51 D52 D53 D54 1 -0.11955 0.01058 -0.09654 0.03359 -0.03016 D55 D56 D57 D58 D59 1 0.23078 0.10903 -0.18157 0.07937 -0.04238 D60 D61 D62 D63 D64 1 -0.12437 0.13657 0.01482 0.09425 -0.01651 D65 D66 D67 D68 D69 1 0.03533 0.03674 -0.07401 -0.02218 0.05314 D70 D71 D72 D73 D74 1 0.06919 -0.12432 0.17912 0.19517 0.00166 D75 D76 D77 1 0.10748 0.12353 -0.06998 RFO step: Lambda0=4.310087563D-06 Lambda=-1.98614712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02752331 RMS(Int)= 0.00078323 Iteration 2 RMS(Cart)= 0.00115450 RMS(Int)= 0.00047670 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00047670 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62484 0.00725 0.00000 0.01394 0.01414 2.63898 R2 2.06569 0.00093 0.00000 -0.00015 -0.00015 2.06553 R3 2.83738 0.00092 0.00000 -0.00586 -0.00560 2.83177 R4 2.06482 0.00098 0.00000 -0.00042 -0.00042 2.06440 R5 2.83870 0.00096 0.00000 -0.00768 -0.00835 2.83035 R6 4.47578 0.00882 0.00000 0.08680 0.08722 4.56300 R7 2.30173 0.00651 0.00000 -0.00063 -0.00226 2.29947 R8 2.65664 0.00106 0.00000 0.00147 0.00162 2.65826 R9 3.52235 0.00768 0.00000 0.09300 0.09360 3.61595 R10 4.10730 0.00898 0.00000 0.07260 0.07317 4.18047 R11 2.30530 -0.00039 0.00000 0.00070 0.00095 2.30625 R12 2.65916 -0.00022 0.00000 0.00060 0.00074 2.65990 R13 4.12044 0.00528 0.00000 0.07202 0.07163 4.19207 R14 4.43660 0.00500 0.00000 0.06711 0.06706 4.50367 R15 2.66621 -0.00338 0.00000 -0.01056 -0.01052 2.65569 R16 2.07721 0.00004 0.00000 0.00041 0.00041 2.07762 R17 2.59832 0.00577 0.00000 0.00992 0.00997 2.60829 R18 2.07691 0.00003 0.00000 0.00033 0.00033 2.07724 R19 2.60123 0.00639 0.00000 0.01058 0.01058 2.61180 R20 2.82584 0.00035 0.00000 -0.00223 -0.00225 2.82358 R21 2.08352 0.00051 0.00000 0.00007 0.00007 2.08359 R22 2.12975 0.00092 0.00000 -0.00157 -0.00204 2.12771 R23 2.12196 -0.00010 0.00000 0.00166 0.00166 2.12362 R24 2.89975 -0.00817 0.00000 0.00455 0.00414 2.90389 R25 2.82463 0.00035 0.00000 -0.00195 -0.00195 2.82267 R26 2.08316 0.00049 0.00000 0.00026 0.00026 2.08341 R27 2.13972 0.00170 0.00000 -0.00387 -0.00366 2.13606 R28 2.11882 -0.00006 0.00000 0.00129 0.00129 2.12012 A1 2.22614 -0.00169 0.00000 -0.01193 -0.01245 2.21369 A2 1.86498 -0.00098 0.00000 -0.00034 -0.00037 1.86462 A3 2.00563 0.00551 0.00000 0.03217 0.03216 2.03779 A4 2.25932 -0.00140 0.00000 -0.01301 -0.01357 2.24575 A5 1.86952 -0.00106 0.00000 -0.00128 -0.00126 1.86826 A6 1.78271 -0.00168 0.00000 -0.00949 -0.00964 1.77307 A7 1.96485 0.00499 0.00000 0.03352 0.03344 1.99829 A8 2.21198 0.00161 0.00000 0.00959 0.00889 2.22087 A9 2.34356 -0.00039 0.00000 0.00344 0.00426 2.34783 A10 1.90563 0.00030 0.00000 0.00009 0.00032 1.90595 A11 2.03375 0.00008 0.00000 -0.00362 -0.00469 2.02906 A12 1.64223 -0.00125 0.00000 -0.01286 -0.01293 1.62931 A13 2.35346 -0.00019 0.00000 0.00075 0.00080 2.35425 A14 1.90795 0.00061 0.00000 -0.00113 -0.00127 1.90668 A15 1.62965 0.00040 0.00000 0.00000 -0.00010 1.62955 A16 2.02156 -0.00042 0.00000 0.00030 0.00038 2.02194 A17 1.65617 -0.00104 0.00000 -0.00714 -0.00720 1.64897 A18 1.87386 0.00103 0.00000 0.00253 0.00244 1.87630 A19 2.09397 0.00044 0.00000 0.00208 0.00198 2.09595 A20 2.06218 -0.00013 0.00000 0.00382 0.00375 2.06593 A21 2.12602 -0.00038 0.00000 -0.00694 -0.00703 2.11900 A22 2.09592 0.00039 0.00000 0.00255 0.00248 2.09840 A23 2.05757 -0.00027 0.00000 0.00293 0.00282 2.06038 A24 2.12783 -0.00023 0.00000 -0.00685 -0.00692 2.12091 A25 2.10817 -0.00066 0.00000 -0.00363 -0.00367 2.10450 A26 2.11221 -0.00041 0.00000 -0.00202 -0.00198 2.11024 A27 2.00973 0.00166 0.00000 0.00472 0.00470 2.01443 A28 1.82082 -0.00037 0.00000 0.01631 0.01651 1.83732 A29 1.88518 0.00022 0.00000 -0.00020 -0.00029 1.88488 A30 1.96417 0.00252 0.00000 0.00556 0.00564 1.96982 A31 1.88545 0.00046 0.00000 -0.00375 -0.00359 1.88186 A32 2.00073 -0.00041 0.00000 -0.01269 -0.01333 1.98740 A33 1.90228 -0.00234 0.00000 -0.00442 -0.00425 1.89802 A34 1.95279 -0.00166 0.00000 -0.02699 -0.02802 1.92477 A35 2.38861 -0.00253 0.00000 -0.04170 -0.04245 2.34616 A36 2.13469 0.00004 0.00000 -0.00116 -0.00117 2.13352 A37 2.10328 -0.00080 0.00000 -0.00323 -0.00322 2.10007 A38 2.00050 0.00151 0.00000 0.00601 0.00599 2.00650 A39 1.97366 0.00109 0.00000 -0.00045 -0.00049 1.97317 A40 2.01662 0.00006 0.00000 -0.01495 -0.01518 2.00144 A41 1.89707 -0.00097 0.00000 0.00372 0.00381 1.90088 A42 1.76861 -0.00049 0.00000 0.01641 0.01669 1.78530 A43 1.91851 0.00018 0.00000 -0.00053 -0.00059 1.91791 A44 1.88436 0.00017 0.00000 -0.00374 -0.00383 1.88053 A45 1.16767 -0.00095 0.00000 -0.02603 -0.02595 1.14172 A46 1.60311 -0.00183 0.00000 -0.03118 -0.03244 1.57067 A47 2.27322 -0.00303 0.00000 -0.04349 -0.04520 2.22802 A48 2.69908 -0.00290 0.00000 -0.06003 -0.06083 2.63825 D1 0.00874 0.00024 0.00000 -0.00314 -0.00286 0.00588 D2 2.46410 0.00624 0.00000 0.04150 0.04117 2.50527 D3 -2.88473 0.00613 0.00000 0.04893 0.04847 -2.83626 D4 -2.46972 -0.00638 0.00000 -0.04744 -0.04676 -2.51649 D5 -0.01436 -0.00037 0.00000 -0.00280 -0.00274 -0.01710 D6 0.91999 -0.00048 0.00000 0.00463 0.00456 0.92455 D7 -3.06265 0.00107 0.00000 0.00734 0.00747 -3.05518 D8 0.05450 0.00099 0.00000 0.00296 0.00291 0.05740 D9 -1.62770 0.00189 0.00000 0.01067 0.01073 -1.61697 D10 0.64716 -0.00188 0.00000 -0.01347 -0.01362 0.63354 D11 -2.51887 -0.00196 0.00000 -0.01786 -0.01819 -2.53706 D12 2.08212 -0.00105 0.00000 -0.01014 -0.01037 2.07174 D13 3.08658 -0.00077 0.00000 -0.00351 -0.00341 3.08317 D14 -0.02995 -0.00032 0.00000 0.00177 0.00169 -0.02826 D15 -0.61348 0.00179 0.00000 0.01515 0.01536 -0.59813 D16 2.55317 0.00224 0.00000 0.02043 0.02046 2.57363 D17 -2.23556 -0.00065 0.00000 -0.00131 -0.00082 -2.23639 D18 1.15503 0.00041 0.00000 0.02192 0.02173 1.17676 D19 1.14493 0.00558 0.00000 0.05311 0.05380 1.19872 D20 -1.74767 0.00665 0.00000 0.07633 0.07635 -1.67132 D21 0.06371 0.00100 0.00000 0.00024 0.00029 0.06400 D22 -3.05783 0.00136 0.00000 0.00436 0.00421 -3.05362 D23 -1.50902 0.00032 0.00000 -0.00462 -0.00445 -1.51346 D24 1.64142 0.00152 0.00000 0.04742 0.04577 1.68719 D25 -0.07276 -0.00126 0.00000 -0.00196 -0.00195 -0.07471 D26 3.04958 -0.00132 0.00000 -0.00540 -0.00554 3.04404 D27 1.59073 -0.00114 0.00000 -0.00467 -0.00479 1.58594 D28 0.25008 -0.00103 0.00000 -0.03007 -0.03008 0.22000 D29 -1.66511 -0.00160 0.00000 -0.02827 -0.02813 -1.69324 D30 -0.07596 0.00092 0.00000 0.01158 0.01157 -0.06439 D31 3.13000 0.00279 0.00000 0.03536 0.03548 -3.11771 D32 3.01812 -0.00071 0.00000 -0.01273 -0.01286 3.00526 D33 -0.05910 0.00116 0.00000 0.01104 0.01104 -0.04806 D34 0.54924 -0.00330 0.00000 -0.01072 -0.01067 0.53858 D35 -2.92624 -0.00031 0.00000 -0.00372 -0.00370 -2.92994 D36 -2.64078 -0.00495 0.00000 -0.03525 -0.03518 -2.67595 D37 0.16693 -0.00196 0.00000 -0.02825 -0.02821 0.13872 D38 -0.55681 0.00274 0.00000 0.00109 0.00102 -0.55579 D39 2.94567 0.00045 0.00000 0.00322 0.00315 2.94882 D40 2.65040 0.00462 0.00000 0.02495 0.02488 2.67528 D41 -0.13030 0.00233 0.00000 0.02708 0.02700 -0.10330 D42 2.83605 -0.00195 0.00000 -0.01301 -0.01334 2.82271 D43 -1.44408 -0.00150 0.00000 -0.00960 -0.00963 -1.45372 D44 0.65663 -0.00271 0.00000 -0.01179 -0.01164 0.64499 D45 -0.64640 -0.00017 0.00000 -0.01624 -0.01655 -0.66295 D46 1.35665 0.00028 0.00000 -0.01282 -0.01284 1.34380 D47 -2.82582 -0.00092 0.00000 -0.01502 -0.01485 -2.84067 D48 -0.93093 0.00145 0.00000 0.03119 0.03124 -0.89969 D49 -0.53476 0.00071 0.00000 0.02715 0.02706 -0.50770 D50 -2.93378 0.00118 0.00000 0.02527 0.02524 -2.90854 D51 -2.53761 0.00043 0.00000 0.02123 0.02106 -2.51655 D52 1.22501 0.00411 0.00000 0.04218 0.04196 1.26696 D53 1.62118 0.00337 0.00000 0.03813 0.03778 1.65895 D54 -0.17569 0.00053 0.00000 0.00963 0.00957 -0.16612 D55 1.85121 0.00074 0.00000 0.02028 0.02035 1.87156 D56 -2.31126 0.00026 0.00000 0.00794 0.00791 -2.30335 D57 -2.25285 -0.00059 0.00000 -0.00684 -0.00668 -2.25953 D58 -0.22596 -0.00038 0.00000 0.00381 0.00411 -0.22185 D59 1.89476 -0.00085 0.00000 -0.00853 -0.00833 1.88643 D60 1.91515 0.00083 0.00000 0.00993 0.00989 1.92504 D61 -2.34114 0.00104 0.00000 0.02058 0.02067 -2.32047 D62 -0.22043 0.00057 0.00000 0.00823 0.00823 -0.21219 D63 -0.39937 0.00189 0.00000 -0.00007 -0.00010 -0.39947 D64 -2.56874 0.00155 0.00000 0.00756 0.00765 -2.56109 D65 1.72420 0.00152 0.00000 0.00402 0.00404 1.72824 D66 3.05803 -0.00055 0.00000 -0.00515 -0.00518 3.05286 D67 0.88866 -0.00089 0.00000 0.00249 0.00258 0.89123 D68 -1.10159 -0.00091 0.00000 -0.00105 -0.00104 -1.10263 D69 -1.36730 -0.00209 0.00000 -0.02310 -0.02308 -1.39038 D70 -1.20127 -0.00308 0.00000 -0.05598 -0.05421 -1.25548 D71 -1.92515 -0.00064 0.00000 0.00588 0.00461 -1.92053 D72 0.77270 -0.00104 0.00000 -0.02037 -0.02049 0.75221 D73 0.93873 -0.00204 0.00000 -0.05325 -0.05162 0.88711 D74 0.21485 0.00040 0.00000 0.00861 0.00720 0.22205 D75 2.78836 -0.00100 0.00000 -0.01492 -0.01500 2.77336 D76 2.95439 -0.00200 0.00000 -0.04780 -0.04612 2.90827 D77 2.23051 0.00044 0.00000 0.01406 0.01270 2.24321 Item Value Threshold Converged? Maximum Force 0.008977 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.139087 0.001800 NO RMS Displacement 0.028281 0.001200 NO Predicted change in Energy=-7.100539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586656 -3.439721 -0.477123 2 6 0 -0.760507 -3.073523 -0.512228 3 1 0 1.127647 -3.867170 0.371016 4 1 0 -1.506672 -3.139108 0.282976 5 6 0 -0.858098 -1.839270 -1.355065 6 8 0 -1.777013 -1.146105 -1.749765 7 6 0 1.328426 -2.446627 -1.319188 8 8 0 2.483751 -2.327802 -1.694050 9 8 0 0.430041 -1.465481 -1.779049 10 6 0 -1.396341 -5.693371 -1.095984 11 6 0 -0.026664 -6.001892 -1.034707 12 1 0 -2.124109 -6.303551 -0.542111 13 1 0 0.328966 -6.815173 -0.386319 14 6 0 0.853973 -5.189801 -1.724057 15 6 0 0.438014 -4.524412 -2.995590 16 1 0 1.942208 -5.273170 -1.567559 17 1 0 1.178562 -3.690439 -3.149908 18 1 0 0.571071 -5.261891 -3.833015 19 6 0 -1.784153 -4.565856 -1.791247 20 6 0 -1.026531 -4.059605 -2.974818 21 1 0 -1.165443 -2.941107 -2.888982 22 1 0 -2.812928 -4.180651 -1.697792 23 1 0 -1.527900 -4.394868 -3.920823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 H 1.093034 2.230498 0.000000 4 H 2.247252 1.092435 2.734495 0.000000 5 C 2.327991 1.497758 3.321885 2.189385 0.000000 6 O 3.530896 2.505937 4.509873 2.859577 1.216828 7 C 1.498511 2.325473 2.216990 3.329301 2.269595 8 O 2.513215 3.532423 2.910871 4.526624 3.394338 9 O 2.370055 2.368129 3.298112 3.286918 1.406691 10 C 3.064996 2.758380 3.443488 2.904817 3.900118 11 C 2.692913 3.063798 2.804555 3.481701 4.256916 12 H 3.943854 3.506192 4.164572 3.328016 4.710996 13 H 3.386492 3.899071 3.146771 4.163049 5.206458 14 C 2.165429 2.924672 2.492705 3.715665 3.780661 15 C 2.746148 3.115865 3.498799 4.055844 3.403119 16 H 2.527471 3.640994 2.529509 4.457967 4.436050 17 H 2.748998 3.331355 3.525724 4.393078 3.285768 18 H 3.818711 4.194005 4.464179 5.075885 4.460616 19 C 2.935274 2.216032 3.693524 2.532786 2.912405 20 C 3.037286 2.665984 3.983982 3.419221 2.753517 21 H 3.022504 2.414636 4.091875 3.196398 1.913480 22 H 3.687300 2.616052 4.461655 2.591247 3.069347 23 H 4.152436 3.735420 5.074473 4.387404 3.682775 6 7 8 9 10 6 O 0.000000 7 C 3.394188 0.000000 8 O 4.421948 1.220416 0.000000 9 O 2.230234 1.407557 2.229024 0.000000 10 C 4.609768 4.244469 5.171058 4.655888 0.000000 11 C 5.210921 3.815378 4.498428 4.619702 1.405331 12 H 5.308309 5.234473 6.194022 5.608976 1.099428 13 H 6.199392 4.577485 5.146821 5.528935 2.176866 14 C 4.824337 2.813189 3.293648 3.748773 2.389972 15 C 4.227456 2.814312 3.271718 3.291974 2.887875 16 H 5.558639 2.903061 2.997409 4.102423 3.397772 17 H 4.143605 2.218347 2.383237 2.718451 3.854926 18 H 5.176207 3.849496 4.103948 4.318726 3.398267 19 C 3.420010 3.795013 4.820097 3.809872 1.380245 20 C 3.248455 3.299793 4.118445 3.206391 2.517134 21 H 2.212208 2.988001 3.888524 2.440285 3.292888 22 H 3.206913 4.505663 5.611406 4.230319 2.158058 23 H 3.915356 4.326979 5.032358 4.123353 3.111773 11 12 13 14 15 11 C 0.000000 12 H 2.175528 0.000000 13 H 1.099230 2.510697 0.000000 14 C 1.382106 3.392109 2.169565 0.000000 15 C 2.498787 3.968547 3.473870 1.494175 0.000000 16 H 2.165969 4.318351 2.525006 1.102587 2.205110 17 H 3.357001 4.953442 4.257135 2.094396 1.125938 18 H 2.955574 4.379395 3.788273 2.129068 1.123770 19 C 2.392346 2.166909 3.390947 2.711739 2.527882 20 C 2.921685 3.486837 4.016323 2.525478 1.536675 21 H 3.755471 4.211042 4.848193 3.239092 2.255947 22 H 3.394093 2.513319 4.304900 3.803319 3.517254 23 H 3.628485 3.926096 4.668892 3.336318 2.176616 16 17 18 19 20 16 H 0.000000 17 H 2.364745 0.000000 18 H 2.648100 1.818004 0.000000 19 C 3.799486 3.374907 3.193801 0.000000 20 C 3.502361 2.242627 2.175851 1.493694 0.000000 21 H 4.103922 2.474660 3.048396 2.056121 1.130355 22 H 4.880767 4.275622 4.144841 1.102495 2.199241 23 H 4.283797 2.900943 2.272690 2.151743 1.121917 21 22 23 21 H 0.000000 22 H 2.381095 0.000000 23 H 1.819201 2.576636 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 0.236767 0.680322 -1.117458 2 6 0 0.280775 -0.715384 -1.101717 3 1 0 -0.052710 1.317385 -1.957147 4 1 0 0.044974 -1.414905 -1.907001 5 6 0 1.457850 -1.108043 -0.262913 6 8 0 1.918751 -2.167970 0.117606 7 6 0 1.373756 1.159989 -0.267335 8 8 0 1.756644 2.251002 0.123182 9 8 0 2.119482 0.052391 0.178015 10 6 0 -2.415770 -0.734882 -0.521263 11 6 0 -2.398424 0.669722 -0.562984 12 1 0 -3.177354 -1.293668 -1.083837 13 1 0 -3.106413 1.213115 -1.204686 14 6 0 -1.405156 1.328529 0.136736 15 6 0 -0.855727 0.752056 1.401002 16 1 0 -1.233896 2.408531 -0.004555 17 1 0 0.126977 1.276974 1.563763 18 1 0 -1.543255 1.040722 2.241737 19 6 0 -1.409612 -1.383047 0.166201 20 6 0 -0.742932 -0.779899 1.359042 21 1 0 0.313028 -1.173007 1.268938 22 1 0 -1.273187 -2.471679 0.057747 23 1 0 -1.186335 -1.203043 2.298745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520886 0.8891351 0.6723537 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 426.9209344967 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= 13.068097 Diff= 0.873D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 0.098236 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -0.796341 Diff=-0.895D+00 RMSDP= 0.240D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -0.933310 Diff=-0.137D+00 RMSDP= 0.302D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -0.894828 Diff= 0.385D-01 RMSDP= 0.132D-03. It= 6 PL= 0.652D-03 DiagD=F ESCF= -0.895239 Diff=-0.411D-03 RMSDP= 0.137D-03. It= 7 PL= 0.893D-04 DiagD=F ESCF= -0.895516 Diff=-0.277D-03 RMSDP= 0.244D-04. It= 8 PL= 0.575D-04 DiagD=F ESCF= -0.895403 Diff= 0.113D-03 RMSDP= 0.178D-04. It= 9 PL= 0.406D-04 DiagD=F ESCF= -0.895408 Diff=-0.503D-05 RMSDP= 0.349D-04. It= 10 PL= 0.114D-04 DiagD=F ESCF= -0.895420 Diff=-0.123D-04 RMSDP= 0.484D-05. It= 11 PL= 0.107D-04 DiagD=F ESCF= -0.895414 Diff= 0.631D-05 RMSDP= 0.369D-05. 3-point extrapolation. It= 12 PL= 0.776D-05 DiagD=F ESCF= -0.895414 Diff=-0.212D-06 RMSDP= 0.896D-05. It= 13 PL= 0.295D-04 DiagD=F ESCF= -0.895414 Diff=-0.108D-06 RMSDP= 0.433D-05. It= 14 PL= 0.852D-05 DiagD=F ESCF= -0.895414 Diff= 0.212D-06 RMSDP= 0.325D-05. It= 15 PL= 0.658D-05 DiagD=F ESCF= -0.895414 Diff=-0.165D-06 RMSDP= 0.105D-04. It= 16 PL= 0.798D-06 DiagD=F ESCF= -0.895415 Diff=-0.968D-06 RMSDP= 0.139D-06. It= 17 PL= 0.499D-06 DiagD=F ESCF= -0.895414 Diff= 0.748D-06 RMSDP= 0.891D-07. Energy= -0.032906509117 NIter= 18. Dipole moment= -1.955029 -0.037806 -0.777486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009592285 0.008214487 0.005410020 2 6 -0.006750884 0.012636612 0.010161451 3 1 -0.002140394 -0.007089081 -0.001322704 4 1 -0.000371709 -0.010454218 -0.000099299 5 6 0.005564154 -0.003069989 0.006531907 6 8 -0.008466367 0.011088937 0.001592680 7 6 0.000626603 -0.000174428 0.000824076 8 8 0.002073750 0.001277018 0.003194215 9 8 0.002025220 0.000341652 -0.000216697 10 6 0.004896986 -0.006592933 -0.000184249 11 6 -0.007609028 -0.003933127 -0.000475488 12 1 0.000341343 0.002688328 0.003528403 13 1 0.000263229 0.001636676 0.002001774 14 6 0.004612796 0.003255961 -0.002298832 15 6 -0.007578624 0.001990545 0.006123795 16 1 0.000332760 -0.001897652 -0.000738902 17 1 -0.007926628 0.000968987 -0.010777150 18 1 0.000208414 0.000841513 -0.000279099 19 6 -0.002798069 0.002746272 -0.004255208 20 6 0.005698845 -0.005654010 0.004989675 21 1 0.008082668 -0.008115100 -0.024493529 22 1 -0.000498955 -0.000404311 0.000073575 23 1 -0.000178394 -0.000302140 0.000709586 ------------------------------------------------------------------- Cartesian Forces: Max 0.024493529 RMS 0.005784411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009765627 RMS 0.002234447 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.19255 0.00201 0.00235 0.00562 0.00928 Eigenvalues --- 0.00982 0.01195 0.01215 0.01273 0.01514 Eigenvalues --- 0.01835 0.02221 0.02274 0.02411 0.02567 Eigenvalues --- 0.02797 0.02966 0.03131 0.03328 0.03449 Eigenvalues --- 0.03564 0.04091 0.04322 0.04487 0.04796 Eigenvalues --- 0.05166 0.05783 0.06259 0.07549 0.09420 Eigenvalues --- 0.10385 0.10604 0.11283 0.11353 0.11955 Eigenvalues --- 0.12658 0.13886 0.15970 0.16703 0.17832 Eigenvalues --- 0.23960 0.26480 0.28710 0.29082 0.31474 Eigenvalues --- 0.32416 0.33789 0.34619 0.35361 0.35942 Eigenvalues --- 0.36174 0.36496 0.37319 0.39210 0.41722 Eigenvalues --- 0.43438 0.48327 0.49415 0.69215 0.71409 Eigenvalues --- 0.76846 0.89162 1.049671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15664 -0.00722 -0.01698 -0.00113 -0.05091 R6 R7 R8 R9 R10 1 0.17806 -0.00646 0.01589 0.08562 0.03669 R11 R12 R13 R14 R15 1 -0.00803 0.00228 0.08123 0.00368 0.19433 R16 R17 R18 R19 R20 1 -0.00299 -0.14258 -0.00356 -0.14921 -0.01900 R21 R22 R23 R24 R25 1 -0.00740 0.02882 0.00613 0.00110 -0.00059 R26 R27 R28 A1 A2 1 0.00038 0.08868 0.00722 0.04214 0.03576 A3 A4 A5 A6 A7 1 -0.00637 0.01888 0.02830 0.01152 0.00757 A8 A9 A10 A11 A12 1 -0.05085 0.02248 -0.02049 -0.00099 -0.01532 A13 A14 A15 A16 A17 1 -0.00391 -0.03735 0.10099 0.04185 -0.05956 A18 A19 A20 A21 A22 1 -0.01087 -0.02557 -0.00043 0.02536 -0.02486 A23 A24 A25 A26 A27 1 -0.00602 0.03068 0.03178 0.00601 -0.00693 A28 A29 A30 A31 A32 1 0.14176 -0.10782 0.02556 -0.02565 -0.07520 A33 A34 A35 A36 A37 1 0.03601 0.23138 0.17902 0.03492 -0.00396 A38 A39 A40 A41 A42 1 -0.01413 -0.00907 -0.01931 0.02498 0.21418 A43 A44 A45 A46 A47 1 -0.11796 -0.09798 -0.04244 0.24012 0.19494 A48 D1 D2 D3 D4 1 0.17310 0.00178 0.09645 0.08022 -0.11302 D5 D6 D7 D8 D9 1 -0.01835 -0.03458 0.02010 0.04824 0.07908 D10 D11 D12 D13 D14 1 -0.09920 -0.07106 -0.04022 0.02595 -0.01767 D15 D16 D17 D18 D19 1 0.10875 0.06513 -0.02127 -0.02367 0.03927 D20 D21 D22 D23 D24 1 0.03687 0.04732 0.01211 -0.01323 -0.04684 D25 D26 D27 D28 D29 1 -0.05714 -0.03554 0.02500 -0.07156 -0.03908 D30 D31 D32 D33 D34 1 -0.01685 -0.01600 -0.02578 -0.02492 -0.07474 D35 D36 D37 D38 D39 1 -0.01541 -0.08600 -0.02667 0.09721 -0.00143 D40 D41 D42 D43 D44 1 0.10107 0.00242 -0.03671 -0.04603 -0.05814 D45 D46 D47 D48 D49 1 0.05881 0.04949 0.03737 -0.18570 -0.05995 D50 D51 D52 D53 D54 1 -0.11927 0.00649 -0.09878 0.02697 -0.03044 D55 D56 D57 D58 D59 1 0.22955 0.10866 -0.18124 0.07876 -0.04213 D60 D61 D62 D63 D64 1 -0.12522 0.13478 0.01389 0.09493 -0.01766 D65 D66 D67 D68 D69 1 0.03513 0.03737 -0.07521 -0.02242 0.05446 D70 D71 D72 D73 D74 1 0.06507 -0.11335 0.17961 0.19022 0.01180 D75 D76 D77 1 0.10704 0.11765 -0.06077 RFO step: Lambda0=8.114260338D-06 Lambda=-1.51307377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02062645 RMS(Int)= 0.00062406 Iteration 2 RMS(Cart)= 0.00070528 RMS(Int)= 0.00035194 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00035194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63898 0.00579 0.00000 0.01173 0.01190 2.65088 R2 2.06553 0.00069 0.00000 0.00013 0.00013 2.06566 R3 2.83177 0.00028 0.00000 -0.00476 -0.00453 2.82724 R4 2.06440 0.00081 0.00000 0.00005 0.00005 2.06445 R5 2.83035 0.00094 0.00000 -0.00541 -0.00592 2.82444 R6 4.56300 0.00763 0.00000 0.09341 0.09367 4.65667 R7 2.29947 0.00813 0.00000 0.00303 0.00199 2.30146 R8 2.65826 0.00106 0.00000 0.00156 0.00175 2.66001 R9 3.61595 0.00646 0.00000 0.09792 0.09815 3.71411 R10 4.18047 0.00844 0.00000 0.08494 0.08540 4.26587 R11 2.30625 -0.00111 0.00000 0.00026 0.00052 2.30677 R12 2.65990 -0.00088 0.00000 0.00013 0.00034 2.66024 R13 4.19207 0.00407 0.00000 0.07298 0.07275 4.26482 R14 4.50367 0.00447 0.00000 0.07965 0.07962 4.58328 R15 2.65569 -0.00359 0.00000 -0.00680 -0.00675 2.64894 R16 2.07762 0.00006 0.00000 -0.00017 -0.00017 2.07745 R17 2.60829 0.00457 0.00000 0.00869 0.00873 2.61702 R18 2.07724 0.00006 0.00000 -0.00014 -0.00014 2.07710 R19 2.61180 0.00518 0.00000 0.00933 0.00934 2.62114 R20 2.82358 0.00008 0.00000 -0.00178 -0.00180 2.82178 R21 2.08359 0.00037 0.00000 0.00027 0.00027 2.08386 R22 2.12771 0.00107 0.00000 0.00019 -0.00019 2.12753 R23 2.12362 -0.00032 0.00000 0.00215 0.00215 2.12577 R24 2.90389 -0.00977 0.00000 -0.03121 -0.03167 2.87223 R25 2.82267 0.00012 0.00000 -0.00045 -0.00047 2.82220 R26 2.08341 0.00033 0.00000 0.00006 0.00006 2.08347 R27 2.13606 0.00143 0.00000 -0.00328 -0.00321 2.13285 R28 2.12012 -0.00043 0.00000 0.00132 0.00132 2.12144 A1 2.21369 -0.00104 0.00000 -0.00471 -0.00498 2.20871 A2 1.86462 -0.00076 0.00000 -0.00092 -0.00095 1.86367 A3 2.03779 0.00367 0.00000 0.02105 0.02097 2.05876 A4 2.24575 -0.00113 0.00000 -0.01327 -0.01364 2.23212 A5 1.86826 -0.00110 0.00000 -0.00043 -0.00035 1.86791 A6 1.77307 -0.00141 0.00000 -0.01280 -0.01300 1.76008 A7 1.99829 0.00388 0.00000 0.02925 0.02912 2.02741 A8 2.22087 0.00127 0.00000 0.01216 0.01164 2.23251 A9 2.34783 -0.00025 0.00000 0.00262 0.00309 2.35092 A10 1.90595 0.00029 0.00000 -0.00067 -0.00055 1.90540 A11 2.02906 -0.00005 0.00000 -0.00209 -0.00270 2.02636 A12 1.62931 -0.00102 0.00000 -0.01811 -0.01826 1.61105 A13 2.35425 -0.00035 0.00000 -0.00051 -0.00055 2.35370 A14 1.90668 0.00090 0.00000 -0.00030 -0.00044 1.90624 A15 1.62955 0.00000 0.00000 0.00089 0.00095 1.63050 A16 2.02194 -0.00055 0.00000 0.00073 0.00090 2.02285 A17 1.64897 -0.00124 0.00000 -0.01485 -0.01496 1.63401 A18 1.87630 0.00062 0.00000 0.00240 0.00236 1.87866 A19 2.09595 0.00058 0.00000 0.00386 0.00378 2.09973 A20 2.06593 -0.00062 0.00000 -0.00221 -0.00229 2.06364 A21 2.11900 -0.00004 0.00000 -0.00306 -0.00313 2.11587 A22 2.09840 0.00050 0.00000 0.00340 0.00334 2.10174 A23 2.06038 -0.00068 0.00000 -0.00153 -0.00163 2.05876 A24 2.12091 0.00007 0.00000 -0.00358 -0.00362 2.11729 A25 2.10450 -0.00026 0.00000 -0.00287 -0.00292 2.10158 A26 2.11024 -0.00047 0.00000 -0.00339 -0.00335 2.10689 A27 2.01443 0.00096 0.00000 0.00251 0.00245 2.01688 A28 1.83732 -0.00044 0.00000 0.01836 0.01865 1.85597 A29 1.88488 0.00038 0.00000 -0.00450 -0.00461 1.88027 A30 1.96982 0.00180 0.00000 0.00430 0.00435 1.97416 A31 1.88186 0.00024 0.00000 -0.00768 -0.00745 1.87441 A32 1.98740 -0.00012 0.00000 -0.01358 -0.01428 1.97312 A33 1.89802 -0.00181 0.00000 0.00296 0.00317 1.90120 A34 1.92477 -0.00157 0.00000 -0.02137 -0.02215 1.90261 A35 2.34616 -0.00234 0.00000 -0.03766 -0.03819 2.30796 A36 2.13352 0.00007 0.00000 -0.00389 -0.00391 2.12961 A37 2.10007 -0.00064 0.00000 -0.00120 -0.00117 2.09890 A38 2.00650 0.00093 0.00000 0.00381 0.00379 2.01029 A39 1.97317 0.00120 0.00000 0.00601 0.00601 1.97918 A40 2.00144 0.00022 0.00000 -0.01658 -0.01716 1.98427 A41 1.90088 -0.00103 0.00000 0.00173 0.00189 1.90277 A42 1.78530 -0.00068 0.00000 0.01906 0.01949 1.80480 A43 1.91791 0.00023 0.00000 -0.00458 -0.00468 1.91323 A44 1.88053 0.00009 0.00000 -0.00555 -0.00554 1.87499 A45 1.14172 -0.00017 0.00000 -0.02632 -0.02604 1.11568 A46 1.57067 -0.00226 0.00000 -0.02731 -0.02814 1.54253 A47 2.22802 -0.00325 0.00000 -0.04011 -0.04125 2.18677 A48 2.63825 -0.00261 0.00000 -0.05892 -0.05935 2.57890 D1 0.00588 0.00002 0.00000 -0.00620 -0.00587 0.00002 D2 2.50527 0.00420 0.00000 0.03157 0.03145 2.53672 D3 -2.83626 0.00401 0.00000 0.03775 0.03735 -2.79891 D4 -2.51649 -0.00441 0.00000 -0.03950 -0.03897 -2.55545 D5 -0.01710 -0.00023 0.00000 -0.00173 -0.00165 -0.01875 D6 0.92455 -0.00041 0.00000 0.00445 0.00425 0.92881 D7 -3.05518 0.00089 0.00000 0.00409 0.00416 -3.05101 D8 0.05740 0.00061 0.00000 0.00057 0.00052 0.05792 D9 -1.61697 0.00184 0.00000 0.01608 0.01613 -1.60084 D10 0.63354 -0.00129 0.00000 -0.01576 -0.01582 0.61772 D11 -2.53706 -0.00157 0.00000 -0.01928 -0.01946 -2.55652 D12 2.07174 -0.00034 0.00000 -0.00377 -0.00385 2.06790 D13 3.08317 -0.00079 0.00000 -0.00411 -0.00416 3.07900 D14 -0.02826 -0.00017 0.00000 0.00235 0.00225 -0.02601 D15 -0.59813 0.00095 0.00000 0.01180 0.01192 -0.58620 D16 2.57363 0.00157 0.00000 0.01825 0.01834 2.59197 D17 -2.23639 -0.00055 0.00000 -0.00515 -0.00500 -2.24139 D18 1.17676 0.00047 0.00000 0.02151 0.02158 1.19833 D19 1.19872 0.00393 0.00000 0.04389 0.04427 1.24299 D20 -1.67132 0.00495 0.00000 0.07055 0.07084 -1.60048 D21 0.06400 0.00058 0.00000 -0.00187 -0.00180 0.06220 D22 -3.05362 0.00108 0.00000 0.00318 0.00317 -3.05045 D23 -1.51346 -0.00002 0.00000 -0.00493 -0.00472 -1.51819 D24 1.68719 0.00106 0.00000 0.04584 0.04465 1.73184 D25 -0.07471 -0.00077 0.00000 0.00074 0.00074 -0.07397 D26 3.04404 -0.00099 0.00000 -0.00204 -0.00215 3.04189 D27 1.58594 -0.00111 0.00000 -0.00365 -0.00363 1.58231 D28 0.22000 -0.00047 0.00000 -0.02973 -0.02979 0.19021 D29 -1.69324 -0.00126 0.00000 -0.02818 -0.02812 -1.72136 D30 -0.06439 0.00076 0.00000 0.01089 0.01087 -0.05352 D31 -3.11771 0.00210 0.00000 0.03252 0.03262 -3.08509 D32 3.00526 -0.00043 0.00000 -0.01120 -0.01135 2.99391 D33 -0.04806 0.00091 0.00000 0.01042 0.01040 -0.03766 D34 0.53858 -0.00212 0.00000 -0.00450 -0.00444 0.53414 D35 -2.92994 -0.00061 0.00000 -0.00852 -0.00844 -2.93838 D36 -2.67595 -0.00329 0.00000 -0.02661 -0.02657 -2.70252 D37 0.13872 -0.00179 0.00000 -0.03062 -0.03058 0.10814 D38 -0.55579 0.00161 0.00000 -0.00548 -0.00560 -0.56138 D39 2.94882 0.00066 0.00000 0.00615 0.00602 2.95484 D40 2.67528 0.00295 0.00000 0.01606 0.01598 2.69126 D41 -0.10330 0.00200 0.00000 0.02770 0.02760 -0.07570 D42 2.82271 -0.00083 0.00000 -0.00458 -0.00494 2.81778 D43 -1.45372 -0.00061 0.00000 -0.00650 -0.00654 -1.46025 D44 0.64499 -0.00150 0.00000 -0.00317 -0.00300 0.64199 D45 -0.66295 -0.00020 0.00000 -0.01671 -0.01707 -0.68002 D46 1.34380 0.00003 0.00000 -0.01862 -0.01867 1.32513 D47 -2.84067 -0.00086 0.00000 -0.01530 -0.01513 -2.85581 D48 -0.89969 0.00181 0.00000 0.03061 0.03060 -0.86909 D49 -0.50770 0.00085 0.00000 0.02848 0.02831 -0.47939 D50 -2.90854 0.00148 0.00000 0.03036 0.03031 -2.87823 D51 -2.51655 0.00052 0.00000 0.02823 0.02802 -2.48852 D52 1.26696 0.00369 0.00000 0.04070 0.04038 1.30734 D53 1.65895 0.00272 0.00000 0.03857 0.03809 1.69704 D54 -0.16612 0.00049 0.00000 0.00931 0.00928 -0.15684 D55 1.87156 0.00063 0.00000 0.02689 0.02689 1.89845 D56 -2.30335 0.00013 0.00000 0.00986 0.00982 -2.29353 D57 -2.25953 -0.00019 0.00000 -0.00813 -0.00797 -2.26750 D58 -0.22185 -0.00005 0.00000 0.00946 0.00964 -0.21221 D59 1.88643 -0.00055 0.00000 -0.00757 -0.00743 1.87900 D60 1.92504 0.00087 0.00000 0.00839 0.00841 1.93345 D61 -2.32047 0.00101 0.00000 0.02597 0.02602 -2.29445 D62 -0.21219 0.00051 0.00000 0.00894 0.00895 -0.20324 D63 -0.39947 0.00085 0.00000 -0.00752 -0.00762 -0.40709 D64 -2.56109 0.00038 0.00000 -0.00319 -0.00301 -2.56410 D65 1.72824 0.00052 0.00000 -0.00447 -0.00445 1.72379 D66 3.05286 -0.00031 0.00000 -0.00293 -0.00303 3.04983 D67 0.89123 -0.00079 0.00000 0.00140 0.00159 0.89282 D68 -1.10263 -0.00064 0.00000 0.00012 0.00015 -1.10248 D69 -1.39038 -0.00183 0.00000 -0.02617 -0.02606 -1.41644 D70 -1.25548 -0.00246 0.00000 -0.05737 -0.05592 -1.31139 D71 -1.92053 -0.00115 0.00000 -0.01251 -0.01323 -1.93377 D72 0.75221 -0.00070 0.00000 -0.01487 -0.01499 0.73722 D73 0.88711 -0.00133 0.00000 -0.04607 -0.04485 0.84226 D74 0.22205 -0.00002 0.00000 -0.00121 -0.00217 0.21989 D75 2.77336 -0.00072 0.00000 -0.01343 -0.01350 2.75986 D76 2.90827 -0.00135 0.00000 -0.04464 -0.04336 2.86491 D77 2.24321 -0.00004 0.00000 0.00022 -0.00067 2.24253 Item Value Threshold Converged? Maximum Force 0.009766 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.098552 0.001800 NO RMS Displacement 0.020946 0.001200 NO Predicted change in Energy=-5.702477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589228 -3.446923 -0.472188 2 6 0 -0.764707 -3.081810 -0.508990 3 1 0 1.117124 -3.905714 0.367874 4 1 0 -1.510857 -3.191260 0.281421 5 6 0 -0.861411 -1.842977 -1.339565 6 8 0 -1.778807 -1.147320 -1.736643 7 6 0 1.328982 -2.447049 -1.303674 8 8 0 2.484569 -2.324482 -1.677408 9 8 0 0.428395 -1.464988 -1.757791 10 6 0 -1.392748 -5.675884 -1.086156 11 6 0 -0.027263 -5.987816 -1.030677 12 1 0 -2.119321 -6.259921 -0.503456 13 1 0 0.334909 -6.785324 -0.366636 14 6 0 0.853916 -5.177246 -1.730964 15 6 0 0.430236 -4.523981 -3.005111 16 1 0 1.942754 -5.268700 -1.582353 17 1 0 1.154714 -3.681220 -3.185109 18 1 0 0.569271 -5.270112 -3.835397 19 6 0 -1.779864 -4.552575 -1.797614 20 6 0 -1.019877 -4.068945 -2.988789 21 1 0 -1.142927 -2.948063 -2.940318 22 1 0 -2.808529 -4.165899 -1.708779 23 1 0 -1.524831 -4.422387 -3.927067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402783 0.000000 3 H 1.093101 2.233606 0.000000 4 H 2.245806 1.092460 2.724739 0.000000 5 C 2.330093 1.494628 3.329389 2.206183 0.000000 6 O 3.534772 2.505551 4.519309 2.884801 1.217879 7 C 1.496113 2.327655 2.228601 3.336325 2.272446 8 O 2.510926 3.535045 2.924617 4.533404 3.397288 9 O 2.367849 2.365821 3.309070 3.301379 1.407618 10 C 3.045235 2.730710 3.398112 2.838587 3.877849 11 C 2.673595 3.043165 2.756940 3.426862 4.239210 12 H 3.905147 3.454765 4.095862 3.225359 4.668063 13 H 3.349738 3.865933 3.073031 4.091959 5.177312 14 C 2.156059 2.916164 2.468034 3.685917 3.769998 15 C 2.756997 3.120636 3.497299 4.042930 3.410304 16 H 2.526534 3.642107 2.518488 4.440365 4.433719 17 H 2.781117 3.347400 3.560268 4.400246 3.293923 18 H 3.825649 4.199185 4.453001 5.059323 4.474515 19 C 2.931180 2.203235 3.674277 2.499586 2.897461 20 C 3.051132 2.681222 3.982537 3.421354 2.774884 21 H 3.056286 2.464203 4.119353 3.251788 1.965420 22 H 3.686575 2.606137 4.448701 2.568029 3.053449 23 H 4.166169 3.749425 5.068865 4.384888 3.713307 6 7 8 9 10 6 O 0.000000 7 C 3.396339 0.000000 8 O 4.423302 1.220689 0.000000 9 O 2.230046 1.407737 2.230032 0.000000 10 C 4.591304 4.228535 5.158979 4.636734 0.000000 11 C 5.195835 3.801442 4.488606 4.603509 1.401759 12 H 5.270237 5.202801 6.169413 5.572755 1.099340 13 H 6.175096 4.548280 5.122331 5.500003 2.175630 14 C 4.813686 2.803968 3.286359 3.736662 2.389962 15 C 4.229743 2.831304 3.289510 3.303520 2.886614 16 H 5.555142 2.901051 2.995166 4.097840 3.396702 17 H 4.138146 2.256845 2.425370 2.734312 3.856663 18 H 5.188030 3.867360 4.123351 4.337657 3.401837 19 C 3.405801 3.787102 4.812924 3.796207 1.384866 20 C 3.267987 3.314709 4.128440 3.223886 2.518193 21 H 2.257399 3.006652 3.891340 2.463115 3.307769 22 H 3.189502 4.498617 5.604346 4.216041 2.161516 23 H 3.948231 4.350678 5.053460 4.155365 3.107969 11 12 13 14 15 11 C 0.000000 12 H 2.174560 0.000000 13 H 1.099153 2.513566 0.000000 14 C 1.387048 3.393981 2.171791 0.000000 15 C 2.500102 3.971399 3.476250 1.493222 0.000000 16 H 2.168512 4.318217 2.522555 1.102732 2.206028 17 H 3.370316 4.955832 4.272158 2.107869 1.125839 18 H 2.955910 4.394324 3.792505 2.125627 1.124908 19 C 2.391594 2.169126 3.391922 2.707666 2.518613 20 C 2.915742 3.490850 4.011215 2.514271 1.519918 21 H 3.759194 4.226115 4.851022 3.227875 2.227680 22 H 3.393324 2.512517 4.306267 3.799582 3.506893 23 H 3.616953 3.930784 4.660340 3.324322 2.163934 16 17 18 19 20 16 H 0.000000 17 H 2.389546 0.000000 18 H 2.638687 1.813890 0.000000 19 C 3.796981 3.360975 3.191529 0.000000 20 C 3.492085 2.217593 2.164472 1.493444 0.000000 21 H 4.092781 2.424169 3.020712 2.070247 1.128658 22 H 4.879226 4.256966 4.141415 1.102525 2.201613 23 H 4.270606 2.877462 2.261040 2.148618 1.122616 21 22 23 21 H 0.000000 22 H 2.402924 0.000000 23 H 1.814706 2.575746 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 0.236212 0.685337 -1.115899 2 6 0 0.274785 -0.716818 -1.099323 3 1 0 -0.080963 1.318020 -1.948955 4 1 0 -0.000583 -1.405123 -1.901742 5 6 0 1.451175 -1.112372 -0.266524 6 8 0 1.910673 -2.172598 0.118198 7 6 0 1.375592 1.158814 -0.269740 8 8 0 1.762127 2.248207 0.122556 9 8 0 2.117110 0.047191 0.173170 10 6 0 -2.398043 -0.729845 -0.540213 11 6 0 -2.382083 0.671388 -0.575117 12 1 0 -3.131685 -1.291285 -1.136117 13 1 0 -3.068485 1.219506 -1.235842 14 6 0 -1.392860 1.328501 0.141502 15 6 0 -0.865169 0.745366 1.410835 16 1 0 -1.226506 2.410628 0.009801 17 1 0 0.122251 1.250212 1.604862 18 1 0 -1.563755 1.042711 2.240884 19 6 0 -1.400999 -1.379018 0.168543 20 6 0 -0.761266 -0.770526 1.373057 21 1 0 0.300186 -1.151298 1.326142 22 1 0 -1.264656 -2.468140 0.064698 23 1 0 -1.229148 -1.192594 2.302149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483487 0.8915658 0.6754681 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 427.0430762909 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= 12.898285 Diff= 0.856D+01 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= -0.056973 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.948157 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.369D-02 DiagD=F ESCF= -1.083663 Diff=-0.136D+00 RMSDP= 0.292D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.045496 Diff= 0.382D-01 RMSDP= 0.117D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.045848 Diff=-0.352D-03 RMSDP= 0.109D-03. It= 7 PL= 0.758D-04 DiagD=F ESCF= -1.046045 Diff=-0.197D-03 RMSDP= 0.101D-04. It= 8 PL= 0.439D-04 DiagD=F ESCF= -1.045955 Diff= 0.906D-04 RMSDP= 0.616D-05. It= 9 PL= 0.199D-04 DiagD=F ESCF= -1.045955 Diff=-0.641D-06 RMSDP= 0.860D-05. It= 10 PL= 0.103D-04 DiagD=F ESCF= -1.045956 Diff=-0.862D-06 RMSDP= 0.224D-05. It= 11 PL= 0.532D-05 DiagD=F ESCF= -1.045956 Diff= 0.258D-06 RMSDP= 0.170D-05. 3-point extrapolation. It= 12 PL= 0.399D-05 DiagD=F ESCF= -1.045956 Diff=-0.450D-07 RMSDP= 0.436D-05. It= 13 PL= 0.154D-04 DiagD=F ESCF= -1.045956 Diff=-0.201D-07 RMSDP= 0.196D-05. It= 14 PL= 0.438D-05 DiagD=F ESCF= -1.045956 Diff= 0.402D-07 RMSDP= 0.148D-05. It= 15 PL= 0.322D-05 DiagD=F ESCF= -1.045956 Diff=-0.344D-07 RMSDP= 0.437D-05. It= 16 PL= 0.387D-06 DiagD=F ESCF= -1.045956 Diff=-0.172D-06 RMSDP= 0.735D-07. It= 17 PL= 0.336D-06 DiagD=F ESCF= -1.045956 Diff= 0.126D-06 RMSDP= 0.579D-07. Energy= -0.038438925084 NIter= 18. Dipole moment= -1.985865 -0.034862 -0.761446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005550315 0.005570617 0.003170670 2 6 -0.004381509 0.008034010 0.008454129 3 1 -0.001626121 -0.004649976 -0.001147759 4 1 0.000080670 -0.007396880 -0.000298931 5 6 0.004150504 -0.001996315 0.005675319 6 8 -0.006405423 0.008546155 0.001879114 7 6 0.000888246 -0.000088361 0.001147599 8 8 0.001314681 0.001166191 0.002907994 9 8 0.001673513 0.000110107 -0.000531067 10 6 0.003283589 -0.004278086 -0.000831420 11 6 -0.005056638 -0.002312900 -0.000730088 12 1 0.000303686 0.001987996 0.002450605 13 1 0.000174922 0.001063427 0.001264462 14 6 0.003841921 0.002696326 0.000100523 15 6 0.001666268 -0.001450894 0.003939017 16 1 0.000163590 -0.001581189 -0.000745739 17 1 -0.005860957 0.000646150 -0.008270510 18 1 0.000587111 0.000516880 -0.000334978 19 6 -0.001617521 0.002576126 -0.001755845 20 6 -0.003670506 -0.002496704 0.003826915 21 1 0.006070172 -0.006016695 -0.020539514 22 1 -0.000280881 -0.000358509 -0.000054798 23 1 -0.000849631 -0.000287478 0.000424303 ------------------------------------------------------------------- Cartesian Forces: Max 0.020539514 RMS 0.004275860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006495863 RMS 0.001559467 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.19060 0.00114 0.00236 0.00646 0.00845 Eigenvalues --- 0.00974 0.01196 0.01212 0.01274 0.01472 Eigenvalues --- 0.01836 0.02186 0.02268 0.02388 0.02563 Eigenvalues --- 0.02794 0.02960 0.03112 0.03293 0.03456 Eigenvalues --- 0.03537 0.04068 0.04327 0.04477 0.04732 Eigenvalues --- 0.05125 0.05676 0.06226 0.07533 0.09396 Eigenvalues --- 0.10377 0.10609 0.11267 0.11322 0.11928 Eigenvalues --- 0.12626 0.13957 0.16015 0.16635 0.18320 Eigenvalues --- 0.23954 0.26410 0.28695 0.29070 0.31472 Eigenvalues --- 0.32427 0.33770 0.34612 0.35364 0.35918 Eigenvalues --- 0.36172 0.36496 0.37316 0.39197 0.41717 Eigenvalues --- 0.43431 0.48302 0.49407 0.69208 0.71385 Eigenvalues --- 0.76806 0.89085 1.049381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15684 -0.00717 -0.01744 -0.00098 -0.04879 R6 R7 R8 R9 R10 1 0.16902 0.00013 0.01469 0.07282 0.02529 R11 R12 R13 R14 R15 1 -0.00746 0.00158 0.07236 -0.00588 0.19418 R16 R17 R18 R19 R20 1 -0.00299 -0.14344 -0.00357 -0.14941 -0.01847 R21 R22 R23 R24 R25 1 -0.00737 0.03081 0.00592 0.00360 -0.00054 R26 R27 R28 A1 A2 1 0.00044 0.08813 0.00717 0.04089 0.03476 A3 A4 A5 A6 A7 1 -0.00930 0.01691 0.02916 0.01469 0.00470 A8 A9 A10 A11 A12 1 -0.05298 0.01872 -0.02184 0.00432 -0.01231 A13 A14 A15 A16 A17 1 -0.00622 -0.03659 0.09989 0.04348 -0.05674 A18 A19 A20 A21 A22 1 -0.01010 -0.02607 -0.00021 0.02573 -0.02541 A23 A24 A25 A26 A27 1 -0.00544 0.03094 0.03288 0.00615 -0.00645 A28 A29 A30 A31 A32 1 0.13936 -0.10652 0.02451 -0.02609 -0.07116 A33 A34 A35 A36 A37 1 0.03463 0.23957 0.18681 0.03553 -0.00401 A38 A39 A40 A41 A42 1 -0.01423 -0.00837 -0.01679 0.02270 0.21108 A43 A44 A45 A46 A47 1 -0.11647 -0.09771 -0.03677 0.24809 0.20697 A48 D1 D2 D3 D4 1 0.18434 0.00198 0.09278 0.07403 -0.10902 D5 D6 D7 D8 D9 1 -0.01822 -0.03696 0.02005 0.04810 0.07625 D10 D11 D12 D13 D14 1 -0.09778 -0.06973 -0.04158 0.02558 -0.01784 D15 D16 D17 D18 D19 1 0.10768 0.06425 -0.02367 -0.02248 0.02899 D20 D21 D22 D23 D24 1 0.03017 0.04752 0.01268 -0.01335 -0.04275 D25 D26 D27 D28 D29 1 -0.05732 -0.03592 0.02529 -0.07321 -0.04037 D30 D31 D32 D33 D34 1 -0.01814 -0.02108 -0.02326 -0.02621 -0.07525 D35 D36 D37 D38 D39 1 -0.01543 -0.08337 -0.02354 0.09928 -0.00086 D40 D41 D42 D43 D44 1 0.10007 -0.00007 -0.03288 -0.04506 -0.05921 D45 D46 D47 D48 D49 1 0.06438 0.05220 0.03806 -0.18741 -0.06580 D50 D51 D52 D53 D54 1 -0.12013 0.00147 -0.10228 0.01932 -0.03144 D55 D56 D57 D58 D59 1 0.22650 0.10746 -0.18053 0.07741 -0.04163 D60 D61 D62 D63 D64 1 -0.12631 0.13163 0.01260 0.09747 -0.02011 D65 D66 D67 D68 D69 1 0.03546 0.03925 -0.07833 -0.02276 0.05642 D70 D71 D72 D73 D74 1 0.06409 -0.10185 0.18054 0.18821 0.02227 D75 D76 D77 1 0.10644 0.11411 -0.05183 RFO step: Lambda0=6.036816325D-05 Lambda=-1.17910920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02035084 RMS(Int)= 0.00070344 Iteration 2 RMS(Cart)= 0.00106752 RMS(Int)= 0.00052457 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00052457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00332 0.00000 0.00514 0.00532 2.65620 R2 2.06566 0.00028 0.00000 -0.00036 -0.00036 2.06530 R3 2.82724 0.00036 0.00000 -0.00436 -0.00411 2.82314 R4 2.06445 0.00047 0.00000 -0.00035 -0.00035 2.06410 R5 2.82444 0.00095 0.00000 -0.00792 -0.00859 2.81585 R6 4.65667 0.00596 0.00000 0.11228 0.11263 4.76930 R7 2.30146 0.00647 0.00000 -0.00638 -0.00824 2.29322 R8 2.66001 0.00117 0.00000 0.00135 0.00140 2.66141 R9 3.71411 0.00534 0.00000 0.10919 0.10993 3.82404 R10 4.26587 0.00650 0.00000 0.08778 0.08838 4.35425 R11 2.30677 -0.00089 0.00000 -0.00018 -0.00002 2.30675 R12 2.66024 -0.00044 0.00000 -0.00002 0.00001 2.66025 R13 4.26482 0.00344 0.00000 0.07010 0.06969 4.33451 R14 4.58328 0.00322 0.00000 0.07531 0.07529 4.65857 R15 2.64894 -0.00174 0.00000 -0.00216 -0.00214 2.64680 R16 2.07745 0.00004 0.00000 0.00044 0.00044 2.07789 R17 2.61702 0.00293 0.00000 0.00387 0.00392 2.62093 R18 2.07710 0.00005 0.00000 0.00033 0.00033 2.07743 R19 2.62114 0.00323 0.00000 0.00319 0.00317 2.62431 R20 2.82178 0.00041 0.00000 -0.00279 -0.00282 2.81896 R21 2.08386 0.00019 0.00000 -0.00045 -0.00045 2.08341 R22 2.12753 0.00049 0.00000 -0.00192 -0.00233 2.12520 R23 2.12577 -0.00002 0.00000 0.00005 0.00005 2.12582 R24 2.87223 0.00014 0.00000 0.02552 0.02529 2.89751 R25 2.82220 -0.00029 0.00000 -0.00411 -0.00410 2.81810 R26 2.08347 0.00013 0.00000 0.00008 0.00008 2.08355 R27 2.13285 0.00086 0.00000 -0.00085 -0.00056 2.13229 R28 2.12144 0.00012 0.00000 0.00092 0.00092 2.12235 A1 2.20871 -0.00124 0.00000 -0.00548 -0.00575 2.20296 A2 1.86367 -0.00011 0.00000 0.00150 0.00150 1.86517 A3 2.05876 0.00238 0.00000 0.01781 0.01772 2.07648 A4 2.23212 -0.00094 0.00000 -0.00794 -0.00832 2.22379 A5 1.86791 -0.00076 0.00000 -0.00110 -0.00119 1.86671 A6 1.76008 -0.00054 0.00000 -0.00746 -0.00745 1.75262 A7 2.02741 0.00266 0.00000 0.02387 0.02393 2.05134 A8 2.23251 0.00047 0.00000 0.00093 0.00046 2.23297 A9 2.35092 -0.00031 0.00000 0.00416 0.00506 2.35598 A10 1.90540 0.00003 0.00000 0.00088 0.00123 1.90663 A11 2.02636 0.00027 0.00000 -0.00499 -0.00623 2.02013 A12 1.61105 -0.00019 0.00000 -0.01419 -0.01399 1.59706 A13 2.35370 -0.00003 0.00000 0.00118 0.00126 2.35496 A14 1.90624 0.00033 0.00000 -0.00192 -0.00202 1.90422 A15 1.63050 -0.00018 0.00000 0.00033 0.00021 1.63071 A16 2.02285 -0.00030 0.00000 0.00078 0.00080 2.02364 A17 1.63401 -0.00014 0.00000 -0.00762 -0.00769 1.62632 A18 1.87866 0.00049 0.00000 0.00102 0.00085 1.87951 A19 2.09973 -0.00010 0.00000 -0.00207 -0.00216 2.09757 A20 2.06364 0.00054 0.00000 0.00494 0.00492 2.06856 A21 2.11587 -0.00053 0.00000 -0.00470 -0.00479 2.11108 A22 2.10174 -0.00005 0.00000 -0.00144 -0.00149 2.10024 A23 2.05876 0.00029 0.00000 0.00295 0.00289 2.06165 A24 2.11729 -0.00035 0.00000 -0.00336 -0.00340 2.11389 A25 2.10158 -0.00091 0.00000 -0.00360 -0.00362 2.09796 A26 2.10689 0.00017 0.00000 0.00046 0.00047 2.10736 A27 2.01688 0.00082 0.00000 0.00197 0.00197 2.01885 A28 1.85597 -0.00038 0.00000 0.01815 0.01822 1.87419 A29 1.88027 0.00042 0.00000 -0.00082 -0.00088 1.87940 A30 1.97416 0.00089 0.00000 0.00269 0.00273 1.97690 A31 1.87441 0.00033 0.00000 -0.00136 -0.00129 1.87311 A32 1.97312 -0.00023 0.00000 -0.01293 -0.01328 1.95984 A33 1.90120 -0.00099 0.00000 -0.00518 -0.00509 1.89611 A34 1.90261 -0.00222 0.00000 -0.02240 -0.02335 1.87927 A35 2.30796 -0.00278 0.00000 -0.03517 -0.03581 2.27215 A36 2.12961 -0.00042 0.00000 -0.00260 -0.00259 2.12702 A37 2.09890 -0.00010 0.00000 -0.00186 -0.00187 2.09703 A38 2.01029 0.00071 0.00000 0.00334 0.00333 2.01362 A39 1.97918 0.00025 0.00000 -0.00318 -0.00323 1.97595 A40 1.98427 -0.00023 0.00000 -0.01364 -0.01360 1.97067 A41 1.90277 -0.00019 0.00000 -0.00014 -0.00021 1.90256 A42 1.80480 -0.00029 0.00000 0.02815 0.02827 1.83307 A43 1.91323 0.00030 0.00000 -0.00430 -0.00429 1.90894 A44 1.87499 0.00019 0.00000 -0.00625 -0.00643 1.86856 A45 1.11568 -0.00002 0.00000 -0.03084 -0.03055 1.08513 A46 1.54253 -0.00291 0.00000 -0.03841 -0.03963 1.50290 A47 2.18677 -0.00358 0.00000 -0.05586 -0.05717 2.12959 A48 2.57890 -0.00300 0.00000 -0.06834 -0.06897 2.50993 D1 0.00002 0.00000 0.00000 -0.00494 -0.00477 -0.00475 D2 2.53672 0.00262 0.00000 0.02979 0.02966 2.56638 D3 -2.79891 0.00270 0.00000 0.03538 0.03515 -2.76376 D4 -2.55545 -0.00271 0.00000 -0.03549 -0.03511 -2.59056 D5 -0.01875 -0.00009 0.00000 -0.00076 -0.00068 -0.01943 D6 0.92881 0.00000 0.00000 0.00483 0.00481 0.93362 D7 -3.05101 0.00019 0.00000 -0.00424 -0.00418 -3.05519 D8 0.05792 0.00021 0.00000 -0.00244 -0.00253 0.05540 D9 -1.60084 0.00039 0.00000 0.00572 0.00575 -1.59509 D10 0.61772 -0.00091 0.00000 -0.02316 -0.02319 0.59453 D11 -2.55652 -0.00089 0.00000 -0.02135 -0.02154 -2.57807 D12 2.06790 -0.00071 0.00000 -0.01320 -0.01327 2.05463 D13 3.07900 -0.00037 0.00000 0.00554 0.00569 3.08469 D14 -0.02601 -0.00003 0.00000 0.00365 0.00359 -0.02243 D15 -0.58620 0.00063 0.00000 0.02421 0.02443 -0.56177 D16 2.59197 0.00098 0.00000 0.02231 0.02232 2.61429 D17 -2.24139 -0.00018 0.00000 0.00116 0.00190 -2.23948 D18 1.19833 0.00073 0.00000 0.01977 0.01949 1.21782 D19 1.24299 0.00291 0.00000 0.04395 0.04457 1.28756 D20 -1.60048 0.00383 0.00000 0.06257 0.06216 -1.53832 D21 0.06220 0.00018 0.00000 -0.00508 -0.00508 0.05712 D22 -3.05045 0.00047 0.00000 -0.00677 -0.00696 -3.05741 D23 -1.51819 -0.00029 0.00000 -0.01440 -0.01420 -1.53239 D24 1.73184 0.00072 0.00000 0.03795 0.03615 1.76799 D25 -0.07397 -0.00026 0.00000 0.00473 0.00479 -0.06918 D26 3.04189 -0.00023 0.00000 0.00617 0.00611 3.04800 D27 1.58231 -0.00047 0.00000 0.00219 0.00211 1.58442 D28 0.19021 -0.00081 0.00000 -0.02365 -0.02362 0.16660 D29 -1.72136 -0.00111 0.00000 -0.02110 -0.02095 -1.74231 D30 -0.05352 0.00062 0.00000 0.00920 0.00920 -0.04432 D31 -3.08509 0.00178 0.00000 0.02816 0.02820 -3.05689 D32 2.99391 -0.00051 0.00000 -0.01279 -0.01280 2.98111 D33 -0.03766 0.00065 0.00000 0.00618 0.00620 -0.03146 D34 0.53414 -0.00091 0.00000 -0.00044 -0.00043 0.53371 D35 -2.93838 -0.00007 0.00000 -0.00387 -0.00387 -2.94225 D36 -2.70252 -0.00203 0.00000 -0.02249 -0.02245 -2.72497 D37 0.10814 -0.00119 0.00000 -0.02592 -0.02590 0.08224 D38 -0.56138 0.00057 0.00000 -0.00180 -0.00181 -0.56319 D39 2.95484 0.00018 0.00000 0.00145 0.00142 2.95626 D40 2.69126 0.00172 0.00000 0.01721 0.01722 2.70848 D41 -0.07570 0.00133 0.00000 0.02047 0.02045 -0.05525 D42 2.81778 -0.00101 0.00000 -0.01002 -0.01021 2.80756 D43 -1.46025 -0.00062 0.00000 -0.00310 -0.00312 -1.46338 D44 0.64199 -0.00103 0.00000 -0.00848 -0.00839 0.63359 D45 -0.68002 -0.00074 0.00000 -0.01335 -0.01352 -0.69354 D46 1.32513 -0.00036 0.00000 -0.00643 -0.00643 1.31871 D47 -2.85581 -0.00076 0.00000 -0.01181 -0.01170 -2.86751 D48 -0.86909 0.00176 0.00000 0.02033 0.02038 -0.84871 D49 -0.47939 0.00079 0.00000 0.01453 0.01452 -0.46487 D50 -2.87823 0.00132 0.00000 0.01313 0.01310 -2.86512 D51 -2.48852 0.00034 0.00000 0.00733 0.00724 -2.48128 D52 1.30734 0.00247 0.00000 0.02840 0.02821 1.33555 D53 1.69704 0.00150 0.00000 0.02260 0.02235 1.71939 D54 -0.15684 0.00043 0.00000 0.01103 0.01097 -0.14587 D55 1.89845 0.00006 0.00000 0.03572 0.03575 1.93420 D56 -2.29353 0.00002 0.00000 0.01884 0.01882 -2.27471 D57 -2.26750 0.00044 0.00000 -0.00526 -0.00512 -2.27262 D58 -0.21221 0.00007 0.00000 0.01943 0.01967 -0.19255 D59 1.87900 0.00002 0.00000 0.00255 0.00274 1.88173 D60 1.93345 0.00085 0.00000 0.00815 0.00811 1.94155 D61 -2.29445 0.00048 0.00000 0.03284 0.03289 -2.26156 D62 -0.20324 0.00043 0.00000 0.01596 0.01596 -0.18728 D63 -0.40709 0.00033 0.00000 -0.00734 -0.00728 -0.41436 D64 -2.56410 0.00067 0.00000 -0.00779 -0.00791 -2.57200 D65 1.72379 0.00047 0.00000 -0.01288 -0.01289 1.71090 D66 3.04983 -0.00034 0.00000 -0.00321 -0.00312 3.04671 D67 0.89282 0.00000 0.00000 -0.00367 -0.00376 0.88907 D68 -1.10248 -0.00019 0.00000 -0.00876 -0.00874 -1.11121 D69 -1.41644 -0.00110 0.00000 -0.02126 -0.02105 -1.43749 D70 -1.31139 -0.00160 0.00000 -0.04601 -0.04399 -1.35539 D71 -1.93377 -0.00008 0.00000 0.01450 0.01262 -1.92115 D72 0.73722 -0.00113 0.00000 -0.01381 -0.01369 0.72352 D73 0.84226 -0.00162 0.00000 -0.03856 -0.03664 0.80562 D74 0.21989 -0.00011 0.00000 0.02196 0.01997 0.23986 D75 2.75986 -0.00085 0.00000 -0.00819 -0.00808 2.75178 D76 2.86491 -0.00134 0.00000 -0.03294 -0.03103 2.83388 D77 2.24253 0.00017 0.00000 0.02757 0.02558 2.26812 Item Value Threshold Converged? Maximum Force 0.006496 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.113289 0.001800 NO RMS Displacement 0.020981 0.001200 NO Predicted change in Energy=-4.213065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586946 -3.454813 -0.470462 2 6 0 -0.770306 -3.091200 -0.507325 3 1 0 1.102088 -3.944171 0.359966 4 1 0 -1.518755 -3.240338 0.274114 5 6 0 -0.865174 -1.848328 -1.323794 6 8 0 -1.774284 -1.145821 -1.714480 7 6 0 1.327659 -2.448547 -1.289382 8 8 0 2.484739 -2.318699 -1.655942 9 8 0 0.425161 -1.466223 -1.739134 10 6 0 -1.386274 -5.653561 -1.079730 11 6 0 -0.023166 -5.971440 -1.028272 12 1 0 -2.108188 -6.214580 -0.468866 13 1 0 0.338995 -6.754573 -0.347047 14 6 0 0.862911 -5.170922 -1.737216 15 6 0 0.436687 -4.527975 -3.014014 16 1 0 1.951365 -5.269655 -1.592275 17 1 0 1.146594 -3.679538 -3.216308 18 1 0 0.572168 -5.281748 -3.837998 19 6 0 -1.778999 -4.536787 -1.802351 20 6 0 -1.027058 -4.071534 -3.003196 21 1 0 -1.137004 -2.948546 -3.000268 22 1 0 -2.808055 -4.151666 -1.710809 23 1 0 -1.535094 -4.449927 -3.930598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405598 0.000000 3 H 1.092911 2.232848 0.000000 4 H 2.243741 1.092276 2.715064 0.000000 5 C 2.327579 1.490085 3.331325 2.217695 0.000000 6 O 3.529084 2.499939 4.517478 2.899449 1.213521 7 C 1.493940 2.329393 2.237884 3.342683 2.273756 8 O 2.509529 3.537145 2.935604 4.538998 3.399043 9 O 2.364358 2.363693 3.317330 3.313527 1.408360 10 C 3.016505 2.696805 3.344650 2.770215 3.848495 11 C 2.648925 3.020825 2.702447 3.375191 4.218574 12 H 3.857469 3.398075 4.018407 3.121789 4.619539 13 H 3.311363 3.830997 2.996754 4.023298 5.145415 14 C 2.150780 2.916380 2.441372 3.666735 3.767868 15 C 2.764763 3.131237 3.488170 4.036527 3.425229 16 H 2.532539 3.651065 2.507873 4.432073 4.439646 17 H 2.811294 3.370346 3.586328 4.413619 3.313933 18 H 3.831215 4.206437 4.437661 5.044679 4.491720 19 C 2.922719 2.187298 3.650680 2.461750 2.879566 20 C 3.065958 2.693761 3.982505 3.416638 2.790921 21 H 3.102939 2.523803 4.158843 3.309450 2.023595 22 H 3.681046 2.593335 4.429490 2.536283 3.038080 23 H 4.179217 3.761627 5.061567 4.375269 3.743333 6 7 8 9 10 6 O 0.000000 7 C 3.391144 0.000000 8 O 4.417958 1.220680 0.000000 9 O 2.222797 1.407742 2.230582 0.000000 10 C 4.568717 4.204939 5.141797 4.609762 0.000000 11 C 5.179179 3.782022 4.475051 4.582936 1.400628 12 H 5.230236 5.163458 6.138569 5.529768 1.099571 13 H 6.147676 4.517446 5.098471 5.469184 2.173846 14 C 4.812147 2.797834 3.282089 3.730472 2.392502 15 C 4.244543 2.844681 3.304509 3.316591 2.886449 16 H 5.558903 2.905066 2.999448 4.100849 3.398518 17 H 4.148100 2.293723 2.465209 2.757040 3.857092 18 H 5.207788 3.885002 4.147163 4.357186 3.403202 19 C 3.392107 3.778255 4.808410 3.780301 1.386938 20 C 3.283128 3.334058 4.149728 3.239512 2.516261 21 H 2.304168 3.041660 3.914198 2.495616 3.326817 22 H 3.178647 4.492477 5.601469 4.203105 2.162270 23 H 3.985663 4.379145 5.086773 4.188987 3.098118 11 12 13 14 15 11 C 0.000000 12 H 2.172411 0.000000 13 H 1.099330 2.509012 0.000000 14 C 1.388728 3.394903 2.171407 0.000000 15 C 2.497644 3.974771 3.475629 1.491731 0.000000 16 H 2.170109 4.316816 2.520974 1.102491 2.205829 17 H 3.377670 4.956661 4.282606 2.119532 1.124606 18 H 2.953753 4.405172 3.796093 2.123700 1.124935 19 C 2.395908 2.168303 3.394463 2.717730 2.525365 20 C 2.918522 3.490605 4.014963 2.526528 1.533299 21 H 3.777207 4.244782 4.868675 3.245600 2.229639 22 H 3.396033 2.507559 4.305682 3.809931 3.516860 23 H 3.608937 3.927598 4.654615 3.328842 2.175808 16 17 18 19 20 16 H 0.000000 17 H 2.411143 0.000000 18 H 2.635451 1.812055 0.000000 19 C 3.807471 3.360543 3.197939 0.000000 20 C 3.506736 2.218973 2.172334 1.491276 0.000000 21 H 4.111936 2.407456 3.011128 2.090376 1.128361 22 H 4.890402 4.257780 4.150654 1.102568 2.201962 23 H 4.277278 2.880133 2.267389 2.143939 1.123102 21 22 23 21 H 0.000000 22 H 2.429530 0.000000 23 H 1.810563 2.576209 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 0.232764 0.684648 -1.111397 2 6 0 0.270596 -0.720331 -1.093860 3 1 0 -0.112205 1.311121 -1.937824 4 1 0 -0.037698 -1.402486 -1.889277 5 6 0 1.446215 -1.113079 -0.266804 6 8 0 1.912935 -2.166030 0.115427 7 6 0 1.372350 1.159474 -0.270123 8 8 0 1.762449 2.249364 0.117206 9 8 0 2.111939 0.047065 0.174053 10 6 0 -2.372294 -0.731717 -0.557428 11 6 0 -2.364089 0.668531 -0.589004 12 1 0 -3.077316 -1.294716 -1.185946 13 1 0 -3.032334 1.212424 -1.271759 14 6 0 -1.389340 1.334111 0.142728 15 6 0 -0.880409 0.752097 1.418466 16 1 0 -1.230539 2.417630 0.015224 17 1 0 0.106904 1.242368 1.641144 18 1 0 -1.593213 1.047459 2.237093 19 6 0 -1.387230 -1.383486 0.169513 20 6 0 -0.776387 -0.777355 1.387454 21 1 0 0.290271 -1.145320 1.393825 22 1 0 -1.250494 -2.472484 0.064428 23 1 0 -1.275016 -1.196543 2.302336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435419 0.8948888 0.6782814 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 427.0904879218 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= 12.800617 Diff= 0.846D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.160558 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.051918 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.371D-02 DiagD=F ESCF= -1.187486 Diff=-0.136D+00 RMSDP= 0.292D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.149310 Diff= 0.382D-01 RMSDP= 0.116D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.149659 Diff=-0.349D-03 RMSDP= 0.107D-03. It= 7 PL= 0.681D-04 DiagD=F ESCF= -1.149850 Diff=-0.191D-03 RMSDP= 0.765D-05. It= 8 PL= 0.341D-04 DiagD=F ESCF= -1.149761 Diff= 0.888D-04 RMSDP= 0.396D-05. It= 9 PL= 0.120D-04 DiagD=F ESCF= -1.149761 Diff=-0.285D-06 RMSDP= 0.430D-05. It= 10 PL= 0.642D-05 DiagD=F ESCF= -1.149762 Diff=-0.245D-06 RMSDP= 0.126D-05. It= 11 PL= 0.298D-05 DiagD=F ESCF= -1.149762 Diff= 0.574D-07 RMSDP= 0.925D-06. It= 12 PL= 0.170D-05 DiagD=F ESCF= -1.149762 Diff=-0.137D-07 RMSDP= 0.200D-05. It= 13 PL= 0.557D-06 DiagD=F ESCF= -1.149762 Diff=-0.397D-07 RMSDP= 0.209D-06. It= 14 PL= 0.483D-06 DiagD=F ESCF= -1.149762 Diff= 0.228D-07 RMSDP= 0.158D-06. It= 15 PL= 0.333D-06 DiagD=F ESCF= -1.149762 Diff=-0.296D-09 RMSDP= 0.354D-06. It= 16 PL= 0.682D-07 DiagD=F ESCF= -1.149762 Diff=-0.123D-08 RMSDP= 0.361D-07. Energy= -0.042253786128 NIter= 17. Dipole moment= -2.007108 -0.051725 -0.742960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004607243 0.003235122 0.002684585 2 6 -0.003029152 0.004156095 0.007592237 3 1 -0.000851571 -0.002628359 -0.000605986 4 1 0.000360978 -0.004783275 0.000172452 5 6 0.009907376 -0.005126917 0.007235304 6 8 -0.014195995 0.012978805 -0.001600369 7 6 0.000704669 0.000445719 0.001346484 8 8 0.001207084 0.000869664 0.002499933 9 8 0.002890615 -0.000512651 -0.000769164 10 6 0.003032339 -0.004290264 -0.000453029 11 6 -0.005075758 -0.002118467 -0.000292494 12 1 0.000218310 0.001345240 0.001581330 13 1 0.000088173 0.000589370 0.000706314 14 6 0.001517296 0.003418832 -0.000316907 15 6 -0.006538216 0.000775487 0.001911276 16 1 0.000195798 -0.001267197 -0.000590376 17 1 -0.004838855 0.000627621 -0.006176407 18 1 0.000384816 0.000608675 -0.000238516 19 6 -0.000024681 0.002724141 -0.001023354 20 6 0.004549361 -0.004368173 0.002235614 21 1 0.005216519 -0.005932851 -0.016223117 22 1 -0.000277065 -0.000262463 -0.000198555 23 1 -0.000049283 -0.000484152 0.000522746 ------------------------------------------------------------------- Cartesian Forces: Max 0.016223117 RMS 0.004327287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013225285 RMS 0.001804923 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.18825 -0.00111 0.00243 0.00600 0.00905 Eigenvalues --- 0.01101 0.01204 0.01238 0.01348 0.01423 Eigenvalues --- 0.01835 0.02166 0.02261 0.02375 0.02560 Eigenvalues --- 0.02791 0.02953 0.03124 0.03259 0.03437 Eigenvalues --- 0.03561 0.04051 0.04312 0.04473 0.04680 Eigenvalues --- 0.05095 0.05863 0.06302 0.07594 0.09374 Eigenvalues --- 0.10375 0.10608 0.11259 0.11293 0.11911 Eigenvalues --- 0.12603 0.13978 0.16004 0.16573 0.18499 Eigenvalues --- 0.23937 0.26372 0.28683 0.29060 0.31471 Eigenvalues --- 0.32425 0.33748 0.34606 0.35369 0.35893 Eigenvalues --- 0.36172 0.36496 0.37314 0.39180 0.41709 Eigenvalues --- 0.43434 0.48291 0.49395 0.69211 0.71356 Eigenvalues --- 0.76775 0.89246 1.049101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15573 -0.00717 -0.01907 -0.00086 -0.04801 R6 R7 R8 R9 R10 1 0.18247 0.00794 0.01443 0.08166 0.03382 R11 R12 R13 R14 R15 1 -0.00694 0.00146 0.08034 0.00217 0.19295 R16 R17 R18 R19 R20 1 -0.00297 -0.14267 -0.00357 -0.14810 -0.01855 R21 R22 R23 R24 R25 1 -0.00732 0.03305 0.00603 0.00382 -0.00098 R26 R27 R28 A1 A2 1 0.00052 0.08620 0.00744 0.03890 0.03399 A3 A4 A5 A6 A7 1 -0.00831 0.01280 0.03024 0.01430 0.00716 A8 A9 A10 A11 A12 1 -0.05209 0.01490 -0.02354 0.00972 -0.01480 A13 A14 A15 A16 A17 1 -0.00890 -0.03596 0.09950 0.04547 -0.05741 A18 A19 A20 A21 A22 1 -0.00902 -0.02617 0.00002 0.02530 -0.02553 A23 A24 A25 A26 A27 1 -0.00506 0.03055 0.03279 0.00595 -0.00603 A28 A29 A30 A31 A32 1 0.14166 -0.10654 0.02434 -0.02748 -0.07152 A33 A34 A35 A36 A37 1 0.03378 0.24233 0.18685 0.03563 -0.00439 A38 A39 A40 A41 A42 1 -0.01394 -0.00787 -0.01997 0.02121 0.21494 A43 A44 A45 A46 A47 1 -0.11669 -0.09818 -0.03715 0.24704 0.20668 A48 D1 D2 D3 D4 1 0.18104 0.00065 0.09581 0.07504 -0.11351 D5 D6 D7 D8 D9 1 -0.01835 -0.03912 0.02048 0.04785 0.07693 D10 D11 D12 D13 D14 1 -0.10031 -0.07294 -0.04386 0.02469 -0.01746 D15 D16 D17 D18 D19 1 0.11001 0.06785 -0.02842 -0.01542 0.02614 D20 D21 D22 D23 D24 1 0.03913 0.04710 0.01373 -0.01513 -0.02845 D25 D26 D27 D28 D29 1 -0.05699 -0.03620 0.02539 -0.07933 -0.04637 D30 D31 D32 D33 D34 1 -0.01726 -0.01925 -0.02374 -0.02573 -0.07563 D35 D36 D37 D38 D39 1 -0.01669 -0.08573 -0.02679 0.09961 0.00018 D40 D41 D42 D43 D44 1 0.10197 0.00254 -0.03120 -0.04515 -0.06052 D45 D46 D47 D48 D49 1 0.06536 0.05141 0.03605 -0.18259 -0.06630 D50 D51 D52 D53 D54 1 -0.11563 0.00066 -0.09740 0.01889 -0.02992 D55 D56 D57 D58 D59 1 0.23073 0.10945 -0.18098 0.07967 -0.04162 D60 D61 D62 D63 D64 1 -0.12547 0.13518 0.01389 0.09663 -0.02278 D65 D66 D67 D68 D69 1 0.03422 0.03917 -0.08025 -0.02325 0.05189 D70 D71 D72 D73 D74 1 0.04979 -0.08868 0.17799 0.17590 0.03742 D75 D76 D77 1 0.10281 0.10072 -0.03775 RFO step: Lambda0=2.898352075D-07 Lambda=-1.21830016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.01560296 RMS(Int)= 0.00059840 Iteration 2 RMS(Cart)= 0.00070441 RMS(Int)= 0.00026684 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00026684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65620 0.00270 0.00000 0.00678 0.00692 2.66311 R2 2.06530 0.00032 0.00000 0.00027 0.00027 2.06558 R3 2.82314 -0.00015 0.00000 -0.00446 -0.00440 2.81874 R4 2.06410 0.00053 0.00000 0.00001 0.00001 2.06412 R5 2.81585 0.00140 0.00000 0.00584 0.00590 2.82175 R6 4.76930 0.00654 0.00000 0.08107 0.08096 4.85026 R7 2.29322 0.01323 0.00000 0.02252 0.02305 2.31627 R8 2.66141 0.00176 0.00000 0.00200 0.00221 2.66362 R9 3.82404 0.00423 0.00000 0.08073 0.08020 3.90424 R10 4.35425 0.00756 0.00000 0.08775 0.08789 4.44213 R11 2.30675 -0.00117 0.00000 0.00002 0.00027 2.30702 R12 2.66025 -0.00112 0.00000 0.00281 0.00305 2.66330 R13 4.33451 0.00255 0.00000 0.07521 0.07521 4.40972 R14 4.65857 0.00326 0.00000 0.09938 0.09942 4.75799 R15 2.64680 -0.00340 0.00000 -0.00567 -0.00562 2.64118 R16 2.07789 0.00005 0.00000 -0.00020 -0.00020 2.07769 R17 2.62093 0.00213 0.00000 0.00637 0.00637 2.62731 R18 2.07743 0.00005 0.00000 0.00003 0.00003 2.07746 R19 2.62431 0.00280 0.00000 0.00802 0.00806 2.63238 R20 2.81896 -0.00007 0.00000 -0.00130 -0.00129 2.81768 R21 2.08341 0.00023 0.00000 0.00028 0.00028 2.08369 R22 2.12520 0.00118 0.00000 0.00259 0.00248 2.12768 R23 2.12582 -0.00019 0.00000 0.00178 0.00178 2.12760 R24 2.89751 -0.00753 0.00000 -0.02914 -0.02962 2.86790 R25 2.81810 -0.00025 0.00000 -0.00077 -0.00082 2.81729 R26 2.08355 0.00015 0.00000 -0.00022 -0.00022 2.08333 R27 2.13229 0.00113 0.00000 -0.01063 -0.01085 2.12145 R28 2.12235 -0.00025 0.00000 0.00050 0.00050 2.12285 A1 2.20296 -0.00048 0.00000 -0.00293 -0.00299 2.19998 A2 1.86517 -0.00004 0.00000 -0.00046 -0.00050 1.86467 A3 2.07648 0.00135 0.00000 0.01114 0.01113 2.08761 A4 2.22379 -0.00084 0.00000 -0.01126 -0.01138 2.21241 A5 1.86671 -0.00086 0.00000 0.00155 0.00173 1.86844 A6 1.75262 -0.00048 0.00000 -0.01609 -0.01628 1.73634 A7 2.05134 0.00239 0.00000 0.01997 0.01979 2.07114 A8 2.23297 0.00061 0.00000 0.01448 0.01426 2.24723 A9 2.35598 -0.00013 0.00000 -0.00591 -0.00613 2.34986 A10 1.90663 -0.00009 0.00000 -0.00499 -0.00522 1.90142 A11 2.02013 0.00020 0.00000 0.01064 0.01103 2.03115 A12 1.59706 -0.00033 0.00000 -0.02238 -0.02262 1.57444 A13 2.35496 -0.00054 0.00000 -0.00334 -0.00357 2.35139 A14 1.90422 0.00088 0.00000 0.00079 0.00066 1.90488 A15 1.63071 0.00024 0.00000 0.00611 0.00642 1.63713 A16 2.02364 -0.00034 0.00000 0.00253 0.00289 2.02653 A17 1.62632 -0.00154 0.00000 -0.02986 -0.03011 1.59621 A18 1.87951 0.00008 0.00000 0.00387 0.00402 1.88352 A19 2.09757 0.00045 0.00000 0.00442 0.00440 2.10197 A20 2.06856 -0.00061 0.00000 -0.00569 -0.00585 2.06271 A21 2.11108 0.00011 0.00000 -0.00078 -0.00079 2.11028 A22 2.10024 0.00032 0.00000 0.00251 0.00247 2.10272 A23 2.06165 -0.00051 0.00000 -0.00111 -0.00121 2.06043 A24 2.11389 0.00012 0.00000 -0.00333 -0.00333 2.11056 A25 2.09796 -0.00013 0.00000 -0.00477 -0.00489 2.09308 A26 2.10736 -0.00031 0.00000 -0.00296 -0.00295 2.10442 A27 2.01885 0.00037 0.00000 0.00114 0.00103 2.01988 A28 1.87419 -0.00039 0.00000 0.01983 0.02023 1.89442 A29 1.87940 0.00034 0.00000 -0.00346 -0.00360 1.87579 A30 1.97690 0.00071 0.00000 -0.00057 -0.00065 1.97624 A31 1.87311 -0.00006 0.00000 -0.00895 -0.00880 1.86432 A32 1.95984 0.00031 0.00000 -0.01600 -0.01660 1.94324 A33 1.89611 -0.00093 0.00000 0.00892 0.00924 1.90535 A34 1.87927 -0.00054 0.00000 -0.01069 -0.01074 1.86853 A35 2.27215 -0.00112 0.00000 -0.03103 -0.03100 2.24115 A36 2.12702 0.00003 0.00000 -0.00734 -0.00743 2.11959 A37 2.09703 -0.00033 0.00000 0.00199 0.00203 2.09906 A38 2.01362 0.00030 0.00000 0.00164 0.00161 2.01523 A39 1.97595 0.00086 0.00000 0.00749 0.00751 1.98346 A40 1.97067 0.00035 0.00000 -0.03392 -0.03473 1.93595 A41 1.90256 -0.00066 0.00000 0.00767 0.00808 1.91064 A42 1.83307 -0.00045 0.00000 0.01487 0.01529 1.84836 A43 1.90894 0.00007 0.00000 -0.00330 -0.00361 1.90533 A44 1.86856 -0.00021 0.00000 0.00761 0.00784 1.87640 A45 1.08513 0.00154 0.00000 -0.01706 -0.01663 1.06850 A46 1.50290 -0.00144 0.00000 0.00014 0.00053 1.50342 A47 2.12959 -0.00211 0.00000 -0.00736 -0.00733 2.12227 A48 2.50993 -0.00044 0.00000 -0.03456 -0.03482 2.47511 D1 -0.00475 -0.00015 0.00000 -0.00392 -0.00372 -0.00847 D2 2.56638 0.00193 0.00000 0.02240 0.02249 2.58888 D3 -2.76376 0.00142 0.00000 0.02420 0.02385 -2.73991 D4 -2.59056 -0.00212 0.00000 -0.02183 -0.02160 -2.61217 D5 -0.01943 -0.00005 0.00000 0.00449 0.00460 -0.01482 D6 0.93362 -0.00056 0.00000 0.00628 0.00596 0.93958 D7 -3.05519 0.00046 0.00000 -0.00860 -0.00850 -3.06369 D8 0.05540 0.00024 0.00000 -0.00935 -0.00939 0.04601 D9 -1.59509 0.00171 0.00000 0.02013 0.02027 -1.57482 D10 0.59453 -0.00070 0.00000 -0.02003 -0.02001 0.57452 D11 -2.57807 -0.00092 0.00000 -0.02078 -0.02090 -2.59897 D12 2.05463 0.00055 0.00000 0.00871 0.00875 2.06338 D13 3.08469 -0.00074 0.00000 -0.00851 -0.00887 3.07583 D14 -0.02243 -0.00009 0.00000 0.00172 0.00157 -0.02086 D15 -0.56177 0.00000 0.00000 0.00365 0.00359 -0.55818 D16 2.61429 0.00065 0.00000 0.01388 0.01403 2.62832 D17 -2.23948 -0.00080 0.00000 -0.01610 -0.01655 -2.25603 D18 1.21782 0.00024 0.00000 0.02736 0.02780 1.24562 D19 1.28756 0.00123 0.00000 0.02032 0.02008 1.30764 D20 -1.53832 0.00228 0.00000 0.06378 0.06442 -1.47389 D21 0.05712 0.00023 0.00000 -0.00756 -0.00743 0.04969 D22 -3.05741 0.00075 0.00000 0.00077 0.00117 -3.05624 D23 -1.53239 -0.00072 0.00000 -0.00540 -0.00531 -1.53770 D24 1.76799 -0.00044 0.00000 0.04375 0.04402 1.81201 D25 -0.06918 -0.00030 0.00000 0.01013 0.01010 -0.05909 D26 3.04800 -0.00049 0.00000 0.00942 0.00927 3.05727 D27 1.58442 -0.00052 0.00000 0.00617 0.00638 1.59080 D28 0.16660 0.00007 0.00000 -0.03348 -0.03391 0.13268 D29 -1.74231 -0.00070 0.00000 -0.03228 -0.03255 -1.77486 D30 -0.04432 0.00045 0.00000 0.01328 0.01325 -0.03107 D31 -3.05689 0.00102 0.00000 0.03026 0.03035 -3.02654 D32 2.98111 -0.00008 0.00000 -0.00667 -0.00685 2.97426 D33 -0.03146 0.00049 0.00000 0.01032 0.01025 -0.02121 D34 0.53371 -0.00065 0.00000 0.00945 0.00956 0.54327 D35 -2.94225 -0.00061 0.00000 -0.00345 -0.00332 -2.94557 D36 -2.72497 -0.00116 0.00000 -0.01030 -0.01029 -2.73526 D37 0.08224 -0.00112 0.00000 -0.02320 -0.02316 0.05908 D38 -0.56319 0.00040 0.00000 -0.01743 -0.01760 -0.58079 D39 2.95626 0.00053 0.00000 0.00264 0.00247 2.95874 D40 2.70848 0.00095 0.00000 -0.00076 -0.00087 2.70761 D41 -0.05525 0.00109 0.00000 0.01931 0.01920 -0.03604 D42 2.80756 0.00019 0.00000 -0.00205 -0.00239 2.80518 D43 -1.46338 0.00009 0.00000 -0.00424 -0.00429 -1.46767 D44 0.63359 -0.00040 0.00000 0.00421 0.00441 0.63800 D45 -0.69354 -0.00008 0.00000 -0.02192 -0.02228 -0.71581 D46 1.31871 -0.00017 0.00000 -0.02410 -0.02418 1.29453 D47 -2.86751 -0.00067 0.00000 -0.01565 -0.01548 -2.88299 D48 -0.84871 0.00132 0.00000 0.03350 0.03337 -0.81533 D49 -0.46487 0.00078 0.00000 0.03658 0.03625 -0.42862 D50 -2.86512 0.00115 0.00000 0.03213 0.03199 -2.83313 D51 -2.48128 0.00061 0.00000 0.03521 0.03487 -2.44642 D52 1.33555 0.00215 0.00000 0.03634 0.03581 1.37136 D53 1.71939 0.00161 0.00000 0.03942 0.03868 1.75807 D54 -0.14587 0.00037 0.00000 0.01485 0.01487 -0.13100 D55 1.93420 0.00067 0.00000 0.01503 0.01493 1.94914 D56 -2.27471 0.00019 0.00000 0.00849 0.00847 -2.26624 D57 -2.27262 0.00012 0.00000 0.00124 0.00130 -2.27131 D58 -0.19255 0.00042 0.00000 0.00143 0.00137 -0.19118 D59 1.88173 -0.00007 0.00000 -0.00512 -0.00510 1.87663 D60 1.94155 0.00061 0.00000 0.01625 0.01627 1.95783 D61 -2.26156 0.00091 0.00000 0.01643 0.01634 -2.24522 D62 -0.18728 0.00042 0.00000 0.00989 0.00987 -0.17741 D63 -0.41436 -0.00013 0.00000 -0.02421 -0.02448 -0.43884 D64 -2.57200 -0.00078 0.00000 0.00320 0.00369 -2.56831 D65 1.71090 -0.00035 0.00000 -0.01167 -0.01158 1.69932 D66 3.04671 -0.00006 0.00000 -0.01205 -0.01237 3.03434 D67 0.88907 -0.00071 0.00000 0.01535 0.01581 0.90487 D68 -1.11121 -0.00028 0.00000 0.00049 0.00054 -1.11068 D69 -1.43749 -0.00062 0.00000 -0.01771 -0.01763 -1.45511 D70 -1.35539 -0.00047 0.00000 -0.04775 -0.04759 -1.40298 D71 -1.92115 -0.00241 0.00000 -0.05805 -0.05700 -1.97815 D72 0.72352 0.00036 0.00000 -0.01871 -0.01904 0.70448 D73 0.80562 0.00051 0.00000 -0.04876 -0.04900 0.75662 D74 0.23986 -0.00143 0.00000 -0.05906 -0.05841 0.18145 D75 2.75178 0.00013 0.00000 -0.01199 -0.01212 2.73966 D76 2.83388 0.00028 0.00000 -0.04203 -0.04208 2.79180 D77 2.26812 -0.00166 0.00000 -0.05233 -0.05149 2.21663 Item Value Threshold Converged? Maximum Force 0.013225 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.063889 0.001800 NO RMS Displacement 0.015660 0.001200 NO Predicted change in Energy=-3.829617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594296 -3.444201 -0.450626 2 6 0 -0.766590 -3.080162 -0.489024 3 1 0 1.103168 -3.944675 0.377230 4 1 0 -1.510732 -3.248897 0.292553 5 6 0 -0.865299 -1.841213 -1.316628 6 8 0 -1.790893 -1.144994 -1.717794 7 6 0 1.333027 -2.441821 -1.271858 8 8 0 2.492627 -2.312209 -1.630934 9 8 0 0.427276 -1.466927 -1.736062 10 6 0 -1.389056 -5.654650 -1.081566 11 6 0 -0.029309 -5.975049 -1.038369 12 1 0 -2.109631 -6.198674 -0.454159 13 1 0 0.338522 -6.754226 -0.355621 14 6 0 0.857233 -5.165764 -1.745143 15 6 0 0.427015 -4.530890 -3.023845 16 1 0 1.945917 -5.271036 -1.605504 17 1 0 1.116249 -3.668504 -3.245076 18 1 0 0.577731 -5.287090 -3.844241 19 6 0 -1.776668 -4.532758 -1.805498 20 6 0 -1.024830 -4.089030 -3.013995 21 1 0 -1.103196 -2.969278 -3.031085 22 1 0 -2.803029 -4.140526 -1.715273 23 1 0 -1.540874 -4.478020 -3.932871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409258 0.000000 3 H 1.093056 2.234675 0.000000 4 H 2.240893 1.092283 2.706243 0.000000 5 C 2.334513 1.493207 3.341941 2.233299 0.000000 6 O 3.546998 2.510767 4.539045 2.923422 1.225716 7 C 1.491614 2.329957 2.242967 3.344506 2.279336 8 O 2.505632 3.537824 2.937391 4.539171 3.405333 9 O 2.364287 2.362826 3.325968 3.323639 1.409527 10 C 3.036092 2.714141 3.356082 2.773203 3.856408 11 C 2.671988 3.037389 2.721920 3.376073 4.226690 12 H 3.859839 3.395599 4.011708 3.101200 4.612991 13 H 3.321252 3.838986 3.002555 4.015868 5.148827 14 C 2.169952 2.926495 2.460897 3.665221 3.768738 15 C 2.798273 3.155094 3.516837 4.049304 3.437881 16 H 2.549107 3.661168 2.529960 4.431714 4.444105 17 H 2.851613 3.389255 3.632842 4.426276 3.314278 18 H 3.861753 4.234998 4.460827 5.062506 4.510569 19 C 2.939746 2.205311 3.661093 2.474033 2.883401 20 C 3.099715 2.731297 4.006198 3.446039 2.821203 21 H 3.125028 2.566646 4.175650 3.360185 2.066032 22 H 3.691343 2.602910 4.435685 2.548803 3.033242 23 H 4.213522 3.796525 5.084525 4.400666 3.775431 6 7 8 9 10 6 O 0.000000 7 C 3.411670 0.000000 8 O 4.440550 1.220822 0.000000 9 O 2.241484 1.409357 2.234105 0.000000 10 C 4.572008 4.215237 5.151813 4.611340 0.000000 11 C 5.185965 3.793967 4.486390 4.584584 1.397653 12 H 5.219009 5.160860 6.137604 5.519837 1.099468 13 H 6.152512 4.519444 5.098834 5.465256 2.172692 14 C 4.814552 2.805396 3.290947 3.723754 2.392731 15 C 4.253137 2.873069 3.336090 3.323590 2.886763 16 H 5.567817 2.914003 3.009018 4.098116 3.397605 17 H 4.141518 2.333524 2.517818 2.756582 3.860325 18 H 5.223899 3.909371 4.173184 4.365856 3.411118 19 C 3.388929 3.785101 4.815411 3.776441 1.390310 20 C 3.306711 3.362712 4.176417 3.258397 2.513585 21 H 2.350675 3.050946 3.914346 2.505292 3.330701 22 H 3.161904 4.493236 5.603019 4.193261 2.166443 23 H 4.009755 4.414341 5.124332 4.215005 3.088277 11 12 13 14 15 11 C 0.000000 12 H 2.172337 0.000000 13 H 1.099345 2.512329 0.000000 14 C 1.392993 3.396443 2.173257 0.000000 15 C 2.497187 3.977356 3.474259 1.491050 0.000000 16 H 2.172279 4.316663 2.519084 1.102640 2.206031 17 H 3.391461 4.959564 4.298312 2.135105 1.125920 18 H 2.952068 4.421035 3.792120 2.121097 1.125879 19 C 2.392061 2.170774 3.392800 2.709571 2.518052 20 C 2.907100 3.490007 4.003617 2.512271 1.517626 21 H 3.762820 4.252348 4.854121 3.212706 2.186373 22 H 3.393699 2.511410 4.306904 3.801253 3.506840 23 H 3.592224 3.922445 4.637884 3.318142 2.168343 16 17 18 19 20 16 H 0.000000 17 H 2.438166 0.000000 18 H 2.623763 1.807988 0.000000 19 C 3.800354 3.344890 3.204479 0.000000 20 C 3.493755 2.194188 2.166301 1.490845 0.000000 21 H 4.077678 2.336802 2.976405 2.097641 1.122621 22 H 4.882887 4.233656 4.156519 1.102453 2.202572 23 H 4.266524 2.861587 2.269568 2.141101 1.123365 21 22 23 21 H 0.000000 22 H 2.447982 0.000000 23 H 1.811375 2.573845 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 0.256060 0.695938 -1.122090 2 6 0 0.287152 -0.712933 -1.110869 3 1 0 -0.091634 1.325128 -1.945497 4 1 0 -0.035501 -1.380339 -1.913083 5 6 0 1.449172 -1.118591 -0.265401 6 8 0 1.897878 -2.190482 0.124589 7 6 0 1.386375 1.159879 -0.266485 8 8 0 1.778509 2.248462 0.122903 9 8 0 2.109094 0.040020 0.191641 10 6 0 -2.373889 -0.719596 -0.576665 11 6 0 -2.362753 0.677929 -0.591983 12 1 0 -3.058917 -1.278283 -1.230451 13 1 0 -3.017710 1.233250 -1.278431 14 6 0 -1.382559 1.333439 0.149606 15 6 0 -0.895615 0.739903 1.427821 16 1 0 -1.224403 2.418627 0.034854 17 1 0 0.100184 1.200787 1.680146 18 1 0 -1.612585 1.049160 2.238942 19 6 0 -1.391596 -1.376108 0.156174 20 6 0 -0.809369 -0.774795 1.389890 21 1 0 0.259470 -1.116434 1.423710 22 1 0 -1.251215 -2.464170 0.047464 23 1 0 -1.329403 -1.202110 2.289287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344152 0.8895156 0.6760014 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 426.0739474405 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= 12.731272 Diff= 0.839D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= -0.230104 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -1.123680 Diff=-0.894D+00 RMSDP= 0.240D-02. It= 4 PL= 0.422D-02 DiagD=F ESCF= -1.260828 Diff=-0.137D+00 RMSDP= 0.313D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= -1.222309 Diff= 0.385D-01 RMSDP= 0.139D-03. It= 6 PL= 0.746D-03 DiagD=F ESCF= -1.222755 Diff=-0.446D-03 RMSDP= 0.156D-03. It= 7 PL= 0.147D-03 DiagD=F ESCF= -1.223097 Diff=-0.342D-03 RMSDP= 0.292D-04. It= 8 PL= 0.681D-04 DiagD=F ESCF= -1.222957 Diff= 0.141D-03 RMSDP= 0.216D-04. It= 9 PL= 0.449D-04 DiagD=F ESCF= -1.222964 Diff=-0.739D-05 RMSDP= 0.411D-04. It= 10 PL= 0.139D-04 DiagD=F ESCF= -1.222981 Diff=-0.174D-04 RMSDP= 0.609D-05. It= 11 PL= 0.128D-04 DiagD=F ESCF= -1.222973 Diff= 0.865D-05 RMSDP= 0.460D-05. 3-point extrapolation. It= 12 PL= 0.900D-05 DiagD=F ESCF= -1.222973 Diff=-0.329D-06 RMSDP= 0.116D-04. It= 13 PL= 0.345D-04 DiagD=F ESCF= -1.222973 Diff=-0.155D-06 RMSDP= 0.534D-05. It= 14 PL= 0.966D-05 DiagD=F ESCF= -1.222973 Diff= 0.308D-06 RMSDP= 0.403D-05. It= 15 PL= 0.749D-05 DiagD=F ESCF= -1.222973 Diff=-0.254D-06 RMSDP= 0.123D-04. It= 16 PL= 0.137D-05 DiagD=F ESCF= -1.222974 Diff=-0.134D-05 RMSDP= 0.144D-06. It= 17 PL= 0.840D-06 DiagD=F ESCF= -1.222973 Diff= 0.999D-06 RMSDP= 0.106D-06. It= 18 PL= 0.613D-06 DiagD=F ESCF= -1.222973 Diff=-0.195D-09 RMSDP= 0.122D-06. It= 19 PL= 0.265D-06 DiagD=F ESCF= -1.222973 Diff=-0.133D-09 RMSDP= 0.315D-07. Energy= -0.044944327608 NIter= 20. Dipole moment= -1.995783 -0.013480 -0.764498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003131717 0.004741699 0.001797462 2 6 0.002450642 0.004158012 0.005341877 3 1 -0.000733607 -0.002631190 -0.001644922 4 1 -0.000091846 -0.003739085 -0.001081930 5 6 -0.005888997 0.003796054 0.000366200 6 8 0.008499137 -0.002656428 0.006467215 7 6 0.000304415 -0.000495193 0.000524784 8 8 -0.000094443 0.001442921 0.002034579 9 8 -0.000875391 0.000348172 -0.000598616 10 6 -0.001743453 0.002363678 -0.002031988 11 6 0.003090154 0.001679415 -0.001294217 12 1 0.000202353 0.000851855 0.000947366 13 1 0.000055252 0.000388551 0.000438172 14 6 0.000470646 -0.002130098 0.001227973 15 6 0.002738642 -0.002004105 0.001439275 16 1 -0.000179357 -0.000554872 -0.000153444 17 1 -0.003012048 -0.000391882 -0.003674105 18 1 0.000394926 0.000272794 -0.000069698 19 6 -0.000891441 -0.001972407 0.000519713 20 6 -0.002539192 -0.001878495 0.002979214 21 1 0.001394135 -0.001240070 -0.014067594 22 1 0.000090664 -0.000074844 0.000100736 23 1 -0.000509475 -0.000274482 0.000431948 ------------------------------------------------------------------- Cartesian Forces: Max 0.014067594 RMS 0.002921262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007704099 RMS 0.001305371 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.18726 -0.01055 0.00245 0.00743 0.00939 Eigenvalues --- 0.01067 0.01198 0.01238 0.01357 0.01685 Eigenvalues --- 0.01880 0.02212 0.02321 0.02392 0.02608 Eigenvalues --- 0.02789 0.02968 0.03111 0.03287 0.03450 Eigenvalues --- 0.03550 0.04038 0.04337 0.04474 0.04654 Eigenvalues --- 0.05089 0.05890 0.06300 0.07604 0.09342 Eigenvalues --- 0.10391 0.10628 0.11236 0.11292 0.11895 Eigenvalues --- 0.12576 0.14118 0.16003 0.16511 0.18939 Eigenvalues --- 0.23906 0.26542 0.28666 0.29066 0.31469 Eigenvalues --- 0.32442 0.33741 0.34619 0.35382 0.35900 Eigenvalues --- 0.36170 0.36497 0.37316 0.39175 0.41722 Eigenvalues --- 0.43549 0.48334 0.49427 0.69247 0.71506 Eigenvalues --- 0.76992 0.90015 1.048761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15623 -0.00717 -0.02040 -0.00082 -0.04853 R6 R7 R8 R9 R10 1 0.17905 0.00673 0.01318 0.07829 0.02568 R11 R12 R13 R14 R15 1 -0.00671 0.00006 0.07225 -0.00432 0.19312 R16 R17 R18 R19 R20 1 -0.00298 -0.14312 -0.00357 -0.14803 -0.01808 R21 R22 R23 R24 R25 1 -0.00730 0.03418 0.00595 0.00678 -0.00121 R26 R27 R28 A1 A2 1 0.00055 0.08775 0.00742 0.03793 0.03349 A3 A4 A5 A6 A7 1 -0.00954 0.01012 0.03034 0.01911 0.00669 A8 A9 A10 A11 A12 1 -0.05517 0.01674 -0.02331 0.00801 -0.00959 A13 A14 A15 A16 A17 1 -0.01022 -0.03495 0.09631 0.04579 -0.05309 A18 A19 A20 A21 A22 1 -0.00921 -0.02683 0.00130 0.02486 -0.02621 A23 A24 A25 A26 A27 1 -0.00356 0.03004 0.03405 0.00597 -0.00487 A28 A29 A30 A31 A32 1 0.14006 -0.10469 0.02313 -0.02895 -0.06609 A33 A34 A35 A36 A37 1 0.03153 0.24695 0.19099 0.03573 -0.00442 A38 A39 A40 A41 A42 1 -0.01295 -0.00496 -0.01268 0.01690 0.21191 A43 A44 A45 A46 A47 1 -0.11499 -0.10021 -0.03435 0.25024 0.21096 A48 D1 D2 D3 D4 1 0.18573 0.00102 0.09346 0.07277 -0.11131 D5 D6 D7 D8 D9 1 -0.01886 -0.03955 0.02149 0.04828 0.07379 D10 D11 D12 D13 D14 1 -0.09844 -0.07165 -0.04614 0.02579 -0.01684 D15 D16 D17 D18 D19 1 0.10984 0.06720 -0.02487 -0.01927 0.02596 D20 D21 D22 D23 D24 1 0.03156 0.04678 0.01247 -0.01683 -0.03013 D25 D26 D27 D28 D29 1 -0.05752 -0.03715 0.02412 -0.08146 -0.04701 D30 D31 D32 D33 D34 1 -0.01824 -0.02294 -0.02174 -0.02644 -0.07811 D35 D36 D37 D38 D39 1 -0.01816 -0.08585 -0.02590 0.10238 0.00173 D40 D41 D42 D43 D44 1 0.10260 0.00195 -0.02711 -0.04445 -0.06238 D45 D46 D47 D48 D49 1 0.07070 0.05336 0.03543 -0.18145 -0.06975 D50 D51 D52 D53 D54 1 -0.11393 -0.00224 -0.09711 0.01458 -0.03127 D55 D56 D57 D58 D59 1 0.22909 0.10849 -0.18236 0.07800 -0.04259 D60 D61 D62 D63 D64 1 -0.12696 0.13340 0.01281 0.10102 -0.02725 D65 D66 D67 D68 D69 1 0.03426 0.04275 -0.08552 -0.02401 0.05100 D70 D71 D72 D73 D74 1 0.05145 -0.08286 0.17507 0.17552 0.04121 D75 D76 D77 1 0.09986 0.10031 -0.03399 RFO step: Lambda0=9.203805959D-06 Lambda=-1.70735336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.190 Iteration 1 RMS(Cart)= 0.02473931 RMS(Int)= 0.00087034 Iteration 2 RMS(Cart)= 0.00124333 RMS(Int)= 0.00067535 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00067535 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66311 -0.00345 0.00000 -0.00293 -0.00282 2.66029 R2 2.06558 -0.00038 0.00000 -0.00072 -0.00072 2.06485 R3 2.81874 0.00033 0.00000 0.00021 0.00048 2.81922 R4 2.06412 -0.00013 0.00000 -0.00005 -0.00005 2.06407 R5 2.82175 -0.00042 0.00000 -0.01419 -0.01491 2.80684 R6 4.85026 0.00264 0.00000 0.12245 0.12284 4.97309 R7 2.31627 -0.00770 0.00000 -0.02579 -0.02801 2.28825 R8 2.66362 -0.00138 0.00000 0.00071 0.00070 2.66432 R9 3.90424 0.00394 0.00000 0.10868 0.10985 4.01408 R10 4.44213 0.00159 0.00000 0.09013 0.09066 4.53280 R11 2.30702 -0.00081 0.00000 0.00075 0.00090 2.30792 R12 2.66330 -0.00053 0.00000 -0.00135 -0.00133 2.66196 R13 4.40972 0.00250 0.00000 0.05799 0.05731 4.46703 R14 4.75799 0.00143 0.00000 0.07894 0.07892 4.83690 R15 2.64118 0.00258 0.00000 0.00628 0.00628 2.64746 R16 2.07769 -0.00001 0.00000 0.00010 0.00010 2.07779 R17 2.62731 -0.00218 0.00000 -0.00229 -0.00226 2.62505 R18 2.07746 0.00002 0.00000 -0.00009 -0.00009 2.07737 R19 2.63238 -0.00262 0.00000 -0.00465 -0.00469 2.62768 R20 2.81768 0.00014 0.00000 -0.00094 -0.00095 2.81673 R21 2.08369 -0.00014 0.00000 -0.00047 -0.00047 2.08321 R22 2.12768 -0.00048 0.00000 -0.00497 -0.00542 2.12226 R23 2.12760 -0.00008 0.00000 -0.00033 -0.00033 2.12727 R24 2.86790 0.00153 0.00000 0.00979 0.00971 2.87761 R25 2.81729 -0.00031 0.00000 -0.00107 -0.00105 2.81624 R26 2.08333 -0.00010 0.00000 0.00013 0.00013 2.08347 R27 2.12145 0.00192 0.00000 0.00858 0.00905 2.13049 R28 2.12285 -0.00002 0.00000 0.00039 0.00039 2.12324 A1 2.19998 -0.00073 0.00000 0.00522 0.00520 2.20517 A2 1.86467 0.00023 0.00000 0.00127 0.00128 1.86595 A3 2.08761 0.00089 0.00000 0.00126 0.00111 2.08872 A4 2.21241 -0.00016 0.00000 -0.00015 -0.00027 2.21214 A5 1.86844 0.00016 0.00000 -0.00006 -0.00024 1.86820 A6 1.73634 -0.00054 0.00000 -0.01073 -0.01052 1.72582 A7 2.07114 0.00042 0.00000 0.00891 0.00898 2.08012 A8 2.24723 0.00004 0.00000 0.00190 0.00163 2.24886 A9 2.34986 -0.00003 0.00000 0.00920 0.01018 2.36003 A10 1.90142 0.00040 0.00000 0.00407 0.00457 1.90599 A11 2.03115 -0.00035 0.00000 -0.01302 -0.01450 2.01665 A12 1.57444 -0.00059 0.00000 -0.02292 -0.02246 1.55199 A13 2.35139 0.00075 0.00000 0.00259 0.00268 2.35407 A14 1.90488 -0.00022 0.00000 -0.00249 -0.00256 1.90232 A15 1.63713 -0.00044 0.00000 -0.00410 -0.00431 1.63282 A16 2.02653 -0.00052 0.00000 0.00008 0.00004 2.02657 A17 1.59621 0.00129 0.00000 -0.00484 -0.00500 1.59121 A18 1.88352 -0.00057 0.00000 -0.00209 -0.00241 1.88112 A19 2.10197 -0.00034 0.00000 -0.00398 -0.00401 2.09796 A20 2.06271 0.00075 0.00000 0.00358 0.00362 2.06632 A21 2.11028 -0.00048 0.00000 -0.00063 -0.00067 2.10962 A22 2.10272 -0.00012 0.00000 -0.00264 -0.00262 2.10009 A23 2.06043 0.00030 0.00000 -0.00069 -0.00074 2.05970 A24 2.11056 -0.00024 0.00000 0.00284 0.00286 2.11342 A25 2.09308 -0.00063 0.00000 -0.00120 -0.00122 2.09186 A26 2.10442 0.00031 0.00000 0.00115 0.00117 2.10558 A27 2.01988 0.00054 0.00000 0.00023 0.00023 2.02011 A28 1.89442 -0.00053 0.00000 0.01112 0.01118 1.90560 A29 1.87579 0.00017 0.00000 -0.00570 -0.00575 1.87004 A30 1.97624 0.00063 0.00000 0.00412 0.00417 1.98042 A31 1.86432 0.00072 0.00000 0.00288 0.00299 1.86730 A32 1.94324 -0.00076 0.00000 -0.01722 -0.01745 1.92579 A33 1.90535 -0.00018 0.00000 0.00511 0.00521 1.91056 A34 1.86853 -0.00184 0.00000 -0.02013 -0.02112 1.84741 A35 2.24115 -0.00210 0.00000 -0.02904 -0.02972 2.21143 A36 2.11959 -0.00050 0.00000 -0.00209 -0.00208 2.11751 A37 2.09906 0.00030 0.00000 -0.00074 -0.00078 2.09827 A38 2.01523 0.00043 0.00000 0.00051 0.00050 2.01573 A39 1.98346 -0.00011 0.00000 -0.00327 -0.00334 1.98011 A40 1.93595 -0.00059 0.00000 -0.00526 -0.00499 1.93096 A41 1.91064 0.00021 0.00000 0.00236 0.00215 1.91279 A42 1.84836 -0.00037 0.00000 0.02415 0.02409 1.87245 A43 1.90533 0.00019 0.00000 -0.00891 -0.00881 1.89652 A44 1.87640 0.00072 0.00000 -0.00918 -0.00928 1.86712 A45 1.06850 -0.00242 0.00000 -0.03459 -0.03425 1.03425 A46 1.50342 -0.00213 0.00000 -0.05152 -0.05271 1.45071 A47 2.12227 -0.00256 0.00000 -0.07194 -0.07309 2.04917 A48 2.47511 -0.00385 0.00000 -0.08057 -0.08124 2.39387 D1 -0.00847 0.00009 0.00000 -0.00297 -0.00280 -0.01127 D2 2.58888 0.00103 0.00000 0.01634 0.01635 2.60523 D3 -2.73991 0.00156 0.00000 0.01687 0.01689 -2.72302 D4 -2.61217 -0.00100 0.00000 -0.01764 -0.01738 -2.62954 D5 -0.01482 -0.00005 0.00000 0.00167 0.00178 -0.01304 D6 0.93958 0.00047 0.00000 0.00220 0.00231 0.94189 D7 -3.06369 -0.00043 0.00000 -0.01550 -0.01552 -3.07920 D8 0.04601 0.00003 0.00000 -0.00795 -0.00809 0.03792 D9 -1.57482 -0.00117 0.00000 -0.00115 -0.00108 -1.57590 D10 0.57452 -0.00086 0.00000 -0.03049 -0.03043 0.54409 D11 -2.59897 -0.00040 0.00000 -0.02294 -0.02301 -2.62198 D12 2.06338 -0.00160 0.00000 -0.01615 -0.01599 2.04739 D13 3.07583 0.00058 0.00000 0.01211 0.01250 3.08833 D14 -0.02086 0.00005 0.00000 0.00503 0.00501 -0.01585 D15 -0.55818 0.00123 0.00000 0.02656 0.02683 -0.53135 D16 2.62832 0.00070 0.00000 0.01948 0.01935 2.64766 D17 -2.25603 0.00048 0.00000 0.00182 0.00291 -2.25312 D18 1.24562 0.00052 0.00000 0.01684 0.01632 1.26194 D19 1.30764 0.00206 0.00000 0.02306 0.02397 1.33160 D20 -1.47389 0.00210 0.00000 0.03807 0.03738 -1.43652 D21 0.04969 -0.00005 0.00000 -0.00998 -0.01006 0.03963 D22 -3.05624 -0.00047 0.00000 -0.01615 -0.01651 -3.07275 D23 -1.53770 0.00030 0.00000 -0.02192 -0.02172 -1.55942 D24 1.81201 0.00182 0.00000 0.03678 0.03442 1.84643 D25 -0.05909 0.00004 0.00000 0.01130 0.01140 -0.04768 D26 3.05727 0.00043 0.00000 0.01733 0.01733 3.07460 D27 1.59080 0.00002 0.00000 0.00512 0.00497 1.59577 D28 0.13268 -0.00122 0.00000 -0.01653 -0.01632 0.11636 D29 -1.77486 -0.00108 0.00000 -0.01344 -0.01317 -1.78803 D30 -0.03107 0.00032 0.00000 0.00630 0.00628 -0.02479 D31 -3.02654 0.00074 0.00000 0.00985 0.00982 -3.01672 D32 2.97426 -0.00025 0.00000 -0.00224 -0.00223 2.97204 D33 -0.02121 0.00017 0.00000 0.00131 0.00132 -0.01989 D34 0.54327 -0.00047 0.00000 0.00253 0.00250 0.54577 D35 -2.94557 0.00039 0.00000 -0.00527 -0.00532 -2.95089 D36 -2.73526 -0.00103 0.00000 -0.00632 -0.00633 -2.74159 D37 0.05908 -0.00017 0.00000 -0.01413 -0.01416 0.04493 D38 -0.58079 0.00051 0.00000 0.00139 0.00139 -0.57940 D39 2.95874 -0.00022 0.00000 0.00084 0.00082 2.95956 D40 2.70761 0.00091 0.00000 0.00544 0.00545 2.71306 D41 -0.03604 0.00019 0.00000 0.00489 0.00488 -0.03117 D42 2.80518 -0.00159 0.00000 -0.01722 -0.01737 2.78781 D43 -1.46767 -0.00093 0.00000 -0.01119 -0.01123 -1.47890 D44 0.63800 -0.00066 0.00000 -0.00614 -0.00606 0.63194 D45 -0.71581 -0.00094 0.00000 -0.01648 -0.01660 -0.73241 D46 1.29453 -0.00027 0.00000 -0.01044 -0.01046 1.28407 D47 -2.88299 0.00000 0.00000 -0.00539 -0.00529 -2.88828 D48 -0.81533 0.00084 0.00000 0.01825 0.01829 -0.79705 D49 -0.42862 0.00011 0.00000 0.01002 0.01001 -0.41861 D50 -2.83313 0.00054 0.00000 0.01789 0.01785 -2.81528 D51 -2.44642 -0.00019 0.00000 0.00966 0.00957 -2.43685 D52 1.37136 0.00074 0.00000 0.01962 0.01951 1.39086 D53 1.75807 0.00001 0.00000 0.01139 0.01123 1.76930 D54 -0.13100 0.00016 0.00000 0.00868 0.00858 -0.12242 D55 1.94914 -0.00082 0.00000 0.03378 0.03377 1.98290 D56 -2.26624 -0.00017 0.00000 0.02074 0.02068 -2.24555 D57 -2.27131 0.00097 0.00000 0.00409 0.00411 -2.26721 D58 -0.19118 -0.00001 0.00000 0.02919 0.02929 -0.16189 D59 1.87663 0.00064 0.00000 0.01615 0.01621 1.89284 D60 1.95783 0.00065 0.00000 0.00766 0.00763 1.96546 D61 -2.24522 -0.00033 0.00000 0.03276 0.03282 -2.21240 D62 -0.17741 0.00032 0.00000 0.01972 0.01973 -0.15768 D63 -0.43884 0.00043 0.00000 -0.00679 -0.00666 -0.44550 D64 -2.56831 0.00150 0.00000 -0.01498 -0.01524 -2.58355 D65 1.69932 0.00077 0.00000 -0.01260 -0.01263 1.68670 D66 3.03434 -0.00038 0.00000 0.00088 0.00102 3.03537 D67 0.90487 0.00069 0.00000 -0.00732 -0.00755 0.89732 D68 -1.11068 -0.00004 0.00000 -0.00494 -0.00494 -1.11562 D69 -1.45511 -0.00075 0.00000 -0.02298 -0.02269 -1.47780 D70 -1.40298 -0.00161 0.00000 -0.04354 -0.04123 -1.44421 D71 -1.97815 0.00278 0.00000 0.02403 0.02104 -1.95711 D72 0.70448 -0.00149 0.00000 -0.01444 -0.01402 0.69047 D73 0.75662 -0.00235 0.00000 -0.03500 -0.03256 0.72406 D74 0.18145 0.00205 0.00000 0.03258 0.02971 0.21116 D75 2.73966 -0.00110 0.00000 -0.01711 -0.01678 2.72288 D76 2.79180 -0.00197 0.00000 -0.03767 -0.03532 2.75648 D77 2.21663 0.00243 0.00000 0.02990 0.02695 2.24357 Item Value Threshold Converged? Maximum Force 0.007704 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.126796 0.001800 NO RMS Displacement 0.025614 0.001200 NO Predicted change in Energy=-3.706700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585729 -3.464660 -0.455893 2 6 0 -0.774648 -3.104053 -0.489626 3 1 0 1.097309 -3.986929 0.356174 4 1 0 -1.521892 -3.299712 0.282624 5 6 0 -0.875624 -1.861289 -1.296785 6 8 0 -1.782818 -1.157231 -1.680923 7 6 0 1.323996 -2.449066 -1.261623 8 8 0 2.485994 -2.302543 -1.607829 9 8 0 0.413262 -1.476956 -1.719727 10 6 0 -1.381916 -5.616926 -1.070655 11 6 0 -0.021204 -5.947724 -1.028662 12 1 0 -2.099116 -6.142291 -0.423694 13 1 0 0.341666 -6.717523 -0.332824 14 6 0 0.865800 -5.156514 -1.750277 15 6 0 0.431559 -4.536980 -3.034544 16 1 0 1.954383 -5.266911 -1.615880 17 1 0 1.105932 -3.671242 -3.273223 18 1 0 0.584860 -5.305784 -3.842412 19 6 0 -1.769033 -4.505633 -1.808769 20 6 0 -1.023735 -4.088746 -3.030119 21 1 0 -1.093754 -2.965574 -3.098183 22 1 0 -2.794696 -4.110852 -1.720888 23 1 0 -1.549099 -4.505457 -3.931650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407764 0.000000 3 H 1.092673 2.235861 0.000000 4 H 2.239349 1.092258 2.708855 0.000000 5 C 2.326682 1.485316 3.338126 2.231873 0.000000 6 O 3.526321 2.495137 4.522398 2.917846 1.210892 7 C 1.491868 2.330085 2.243586 3.347743 2.277070 8 O 2.507684 3.539008 2.936479 4.542170 3.404692 9 O 2.361777 2.360450 3.328251 3.328164 1.409900 10 C 2.980236 2.649698 3.292308 2.687088 3.796351 11 C 2.619549 2.990769 2.648313 3.314137 4.183405 12 H 3.791983 3.315035 3.933309 2.985352 4.537202 13 H 3.264327 3.785223 2.915795 3.941201 5.098434 14 C 2.148544 2.914259 2.420467 3.644376 3.754560 15 C 2.796977 3.159877 3.498965 4.043564 3.447877 16 H 2.543009 3.659783 2.502385 4.422520 4.439485 17 H 2.872392 3.406860 3.643111 4.437065 3.332987 18 H 3.854640 4.235216 4.430588 5.047638 4.525238 19 C 2.908402 2.166418 3.629318 2.426777 2.837757 20 C 3.099435 2.736013 3.997022 3.441657 2.826297 21 H 3.170401 2.631648 4.216220 3.424150 2.124162 22 H 3.666749 2.571040 4.413304 2.508394 2.987179 23 H 4.209707 3.796214 5.065352 4.383454 3.793114 6 7 8 9 10 6 O 0.000000 7 C 3.390714 0.000000 8 O 4.420388 1.221297 0.000000 9 O 2.219571 1.408650 2.233905 0.000000 10 C 4.519074 4.170583 5.121954 4.558872 0.000000 11 C 5.145634 3.755588 4.461929 4.544678 1.400974 12 H 5.150873 5.104874 6.096644 5.455007 1.099520 13 H 6.103085 4.477428 5.071077 5.421455 2.174038 14 C 4.797317 2.789086 3.284885 3.707408 2.392925 15 C 4.261274 2.880812 3.353942 3.330589 2.883025 16 H 5.555211 2.909147 3.011669 4.092628 3.398627 17 H 4.147354 2.363853 2.559579 2.776334 3.850504 18 H 5.242940 3.920157 4.198466 4.381228 3.412866 19 C 3.350870 3.754420 4.795752 3.734063 1.389116 20 C 3.315165 3.365705 4.187078 3.256307 2.510603 21 H 2.398653 3.079813 3.933873 2.527295 3.350160 22 H 3.122398 4.464984 5.582871 4.150712 2.164951 23 H 4.041165 4.428596 5.151208 4.232645 3.073859 11 12 13 14 15 11 C 0.000000 12 H 2.172916 0.000000 13 H 1.099298 2.509296 0.000000 14 C 1.390509 3.394452 2.172702 0.000000 15 C 2.493744 3.974655 3.473059 1.490547 0.000000 16 H 2.170547 4.314910 2.520190 1.102390 2.205539 17 H 3.389817 4.949569 4.302310 2.140809 1.123053 18 H 2.948998 4.426184 3.790693 2.116185 1.125704 19 C 2.396477 2.169340 3.394985 2.714666 2.519149 20 C 2.909759 3.488115 4.006269 2.519616 1.522765 21 H 3.785036 4.272608 4.876962 3.233716 2.190878 22 H 3.397872 2.508643 4.307926 3.807034 3.509416 23 H 3.583565 3.909924 4.628151 3.318735 2.174580 16 17 18 19 20 16 H 0.000000 17 H 2.452104 0.000000 18 H 2.614297 1.807545 0.000000 19 C 3.805335 3.332605 3.211971 0.000000 20 C 3.501047 2.183779 2.174529 1.490289 0.000000 21 H 4.096891 2.316727 2.974593 2.119050 1.127409 22 H 4.888891 4.221126 4.165349 1.102524 2.202471 23 H 4.268136 2.859830 2.280848 2.134244 1.123572 21 22 23 21 H 0.000000 22 H 2.470184 0.000000 23 H 1.809212 2.568014 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 0.239647 0.688586 -1.112768 2 6 0 0.271459 -0.718756 -1.099418 3 1 0 -0.125018 1.320422 -1.926239 4 1 0 -0.070896 -1.387677 -1.892113 5 6 0 1.432419 -1.119982 -0.264342 6 8 0 1.893745 -2.172463 0.117394 7 6 0 1.375848 1.156384 -0.266670 8 8 0 1.779618 2.246441 0.107910 9 8 0 2.094736 0.036608 0.195499 10 6 0 -2.329459 -0.729797 -0.593448 11 6 0 -2.331981 0.671019 -0.614314 12 1 0 -2.988866 -1.294248 -1.268371 13 1 0 -2.975313 1.214462 -1.320889 14 6 0 -1.376697 1.337191 0.145399 15 6 0 -0.913083 0.750624 1.434868 16 1 0 -1.225890 2.423286 0.031745 17 1 0 0.078936 1.199966 1.709164 18 1 0 -1.647843 1.067340 2.226720 19 6 0 -1.361106 -1.377372 0.163246 20 6 0 -0.817168 -0.768917 1.410192 21 1 0 0.256146 -1.100871 1.504296 22 1 0 -1.214399 -2.465491 0.063074 23 1 0 -1.370920 -1.195758 2.289726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342578 0.8998453 0.6841398 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 427.2491767023 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= 12.633812 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.291474 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.179221 Diff=-0.888D+00 RMSDP= 0.238D-02. It= 4 PL= 0.371D-02 DiagD=F ESCF= -1.314366 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.276472 Diff= 0.379D-01 RMSDP= 0.122D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.276842 Diff=-0.369D-03 RMSDP= 0.118D-03. It= 7 PL= 0.730D-04 DiagD=F ESCF= -1.277061 Diff=-0.220D-03 RMSDP= 0.159D-04. It= 8 PL= 0.446D-04 DiagD=F ESCF= -1.276965 Diff= 0.962D-04 RMSDP= 0.112D-04. It= 9 PL= 0.220D-04 DiagD=F ESCF= -1.276967 Diff=-0.203D-05 RMSDP= 0.188D-04. It= 10 PL= 0.102D-04 DiagD=F ESCF= -1.276971 Diff=-0.384D-05 RMSDP= 0.381D-05. It= 11 PL= 0.692D-05 DiagD=F ESCF= -1.276969 Diff= 0.155D-05 RMSDP= 0.290D-05. 3-point extrapolation. It= 12 PL= 0.493D-05 DiagD=F ESCF= -1.276969 Diff=-0.132D-06 RMSDP= 0.764D-05. It= 13 PL= 0.194D-04 DiagD=F ESCF= -1.276969 Diff=-0.558D-07 RMSDP= 0.333D-05. It= 14 PL= 0.521D-05 DiagD=F ESCF= -1.276969 Diff= 0.112D-06 RMSDP= 0.252D-05. It= 15 PL= 0.407D-05 DiagD=F ESCF= -1.276969 Diff=-0.998D-07 RMSDP= 0.825D-05. It= 16 PL= 0.620D-06 DiagD=F ESCF= -1.276970 Diff=-0.602D-06 RMSDP= 0.857D-07. It= 17 PL= 0.364D-06 DiagD=F ESCF= -1.276970 Diff= 0.466D-06 RMSDP= 0.637D-07. Energy= -0.046928685422 NIter= 18. Dipole moment= -2.028268 -0.056399 -0.719795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005334000 0.001419863 0.000460393 2 6 -0.002917143 -0.000094923 0.005501695 3 1 -0.000618746 -0.000708706 0.000306297 4 1 0.000484696 -0.001707704 0.000826258 5 6 0.014010124 -0.006988427 0.006863147 6 8 -0.018456610 0.015010351 -0.004054827 7 6 0.001056017 0.000998833 0.000715393 8 8 -0.000810197 0.000529574 0.001954483 9 8 0.003786224 -0.001104314 -0.000509949 10 6 0.004670234 -0.005405819 0.000473999 11 6 -0.007226131 -0.002070798 0.000541537 12 1 0.000099998 0.000510038 0.000518967 13 1 0.000052737 0.000223328 0.000189629 14 6 0.001915793 0.002952112 -0.000272247 15 6 -0.001269541 -0.001070755 0.000143284 16 1 0.000229660 -0.000577990 -0.000273493 17 1 -0.000672230 0.000337885 -0.002866133 18 1 -0.000233831 0.000602256 -0.000473585 19 6 -0.000427510 0.003278516 -0.000649660 20 6 -0.000019184 -0.001536647 0.000994834 21 1 0.001218231 -0.004018945 -0.010186511 22 1 -0.000345546 -0.000171587 -0.000233855 23 1 0.000138955 -0.000406141 0.000030342 ------------------------------------------------------------------- Cartesian Forces: Max 0.018456610 RMS 0.004243326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018026991 RMS 0.001970134 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.18496 -0.00967 0.00265 0.00736 0.00943 Eigenvalues --- 0.01090 0.01199 0.01253 0.01373 0.01794 Eigenvalues --- 0.02007 0.02206 0.02360 0.02424 0.02692 Eigenvalues --- 0.02799 0.02979 0.03112 0.03318 0.03445 Eigenvalues --- 0.03549 0.04036 0.04326 0.04474 0.04626 Eigenvalues --- 0.05071 0.06009 0.06574 0.07763 0.09310 Eigenvalues --- 0.10401 0.10658 0.11222 0.11339 0.11904 Eigenvalues --- 0.12563 0.14156 0.15996 0.16453 0.18905 Eigenvalues --- 0.23889 0.26654 0.28651 0.29061 0.31468 Eigenvalues --- 0.32437 0.33713 0.34622 0.35391 0.35892 Eigenvalues --- 0.36169 0.36497 0.37316 0.39154 0.41725 Eigenvalues --- 0.43638 0.48434 0.49509 0.69262 0.71665 Eigenvalues --- 0.77307 0.91336 1.048571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15453 -0.00715 -0.02157 -0.00062 -0.04874 R6 R7 R8 R9 R10 1 0.20906 0.01290 0.01372 0.10150 0.04915 R11 R12 R13 R14 R15 1 -0.00638 0.00014 0.08991 0.01712 0.19106 R16 R17 R18 R19 R20 1 -0.00295 -0.14142 -0.00358 -0.14632 -0.01826 R21 R22 R23 R24 R25 1 -0.00727 0.03572 0.00603 0.00724 -0.00145 R26 R27 R28 A1 A2 1 0.00068 0.08608 0.00780 0.03787 0.03297 A3 A4 A5 A6 A7 1 -0.00914 0.00725 0.03148 0.01610 0.00926 A8 A9 A10 A11 A12 1 -0.05234 0.01414 -0.02477 0.01179 -0.01718 A13 A14 A15 A16 A17 1 -0.01245 -0.03458 0.09644 0.04754 -0.05594 A18 A19 A20 A21 A22 1 -0.00790 -0.02710 0.00155 0.02448 -0.02640 A23 A24 A25 A26 A27 1 -0.00362 0.03008 0.03327 0.00589 -0.00473 A28 A29 A30 A31 A32 1 0.14378 -0.10574 0.02400 -0.02926 -0.06916 A33 A34 A35 A36 A37 1 0.03246 0.24581 0.18702 0.03534 -0.00466 A38 A39 A40 A41 A42 1 -0.01290 -0.00575 -0.01859 0.01727 0.21925 A43 A44 A45 A46 A47 1 -0.11663 -0.10098 -0.03871 0.24081 0.19931 A48 D1 D2 D3 D4 1 0.17067 0.00021 0.09858 0.07492 -0.11643 D5 D6 D7 D8 D9 1 -0.01807 -0.04172 0.01805 0.04591 0.07441 D10 D11 D12 D13 D14 1 -0.10493 -0.07706 -0.04857 0.02627 -0.01582 D15 D16 D17 D18 D19 1 0.11438 0.07228 -0.03040 -0.00802 0.02437 D20 D21 D22 D23 D24 1 0.04675 0.04439 0.01129 -0.02189 -0.01102 D25 D26 D27 D28 D29 1 -0.05461 -0.03332 0.02651 -0.08860 -0.05400 D30 D31 D32 D33 D34 1 -0.01625 -0.01938 -0.02240 -0.02553 -0.07612 D35 D36 D37 D38 D39 1 -0.01973 -0.08678 -0.03039 0.10112 0.00240 D40 D41 D42 D43 D44 1 0.10307 0.00435 -0.02817 -0.04583 -0.06333 D45 D46 D47 D48 D49 1 0.06770 0.05004 0.03254 -0.17281 -0.06727 D50 D51 D52 D53 D54 1 -0.10588 -0.00034 -0.08917 0.01637 -0.02811 D55 D56 D57 D58 D59 1 0.23775 0.11343 -0.18114 0.08473 -0.03960 D60 D61 D62 D63 D64 1 -0.12410 0.14177 0.01744 0.09693 -0.03206 D65 D66 D67 D68 D69 1 0.03063 0.04205 -0.08694 -0.02425 0.04311 D70 D71 D72 D73 D74 1 0.03165 -0.07025 0.17051 0.15904 0.05714 D75 D76 D77 1 0.09363 0.08217 -0.01973 RFO step: Lambda0=6.646588196D-05 Lambda=-1.39671531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.01630596 RMS(Int)= 0.00050244 Iteration 2 RMS(Cart)= 0.00062438 RMS(Int)= 0.00023374 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00023374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 0.00341 0.00000 0.00734 0.00744 2.66772 R2 2.06485 0.00028 0.00000 0.00050 0.00050 2.06535 R3 2.81922 -0.00094 0.00000 -0.00503 -0.00493 2.81430 R4 2.06407 0.00056 0.00000 -0.00003 -0.00003 2.06404 R5 2.80684 0.00177 0.00000 0.00768 0.00770 2.81454 R6 4.97309 0.00554 0.00000 0.08842 0.08823 5.06132 R7 2.28825 0.01803 0.00000 0.02035 0.02069 2.30894 R8 2.66432 0.00273 0.00000 0.00128 0.00148 2.66580 R9 4.01408 0.00243 0.00000 0.08384 0.08331 4.09739 R10 4.53280 0.00667 0.00000 0.09653 0.09674 4.62954 R11 2.30792 -0.00216 0.00000 -0.00160 -0.00146 2.30646 R12 2.66196 -0.00099 0.00000 0.00355 0.00378 2.66575 R13 4.46703 0.00164 0.00000 0.07047 0.07075 4.53778 R14 4.83690 0.00185 0.00000 0.11839 0.11832 4.95522 R15 2.64746 -0.00483 0.00000 -0.01187 -0.01180 2.63566 R16 2.07779 0.00000 0.00000 0.00012 0.00012 2.07791 R17 2.62505 0.00331 0.00000 0.00904 0.00903 2.63408 R18 2.07737 -0.00002 0.00000 0.00036 0.00036 2.07773 R19 2.62768 0.00390 0.00000 0.00965 0.00973 2.63742 R20 2.81673 0.00060 0.00000 -0.00168 -0.00167 2.81506 R21 2.08321 0.00025 0.00000 0.00008 0.00008 2.08329 R22 2.12226 0.00234 0.00000 0.00283 0.00273 2.12499 R23 2.12727 -0.00010 0.00000 -0.00067 -0.00067 2.12661 R24 2.87761 -0.00046 0.00000 0.00800 0.00755 2.88516 R25 2.81624 0.00034 0.00000 -0.00221 -0.00229 2.81395 R26 2.08347 0.00024 0.00000 -0.00011 -0.00011 2.08336 R27 2.13049 0.00190 0.00000 -0.01223 -0.01241 2.11809 R28 2.12324 0.00006 0.00000 -0.00061 -0.00061 2.12264 A1 2.20517 -0.00068 0.00000 -0.00954 -0.00953 2.19564 A2 1.86595 0.00042 0.00000 0.00101 0.00094 1.86689 A3 2.08872 0.00058 0.00000 0.01116 0.01121 2.09993 A4 2.21214 -0.00065 0.00000 -0.00833 -0.00827 2.20387 A5 1.86820 -0.00105 0.00000 -0.00028 -0.00016 1.86804 A6 1.72582 0.00038 0.00000 -0.01467 -0.01485 1.71098 A7 2.08012 0.00184 0.00000 0.01392 0.01375 2.09387 A8 2.24886 0.00012 0.00000 0.01376 0.01369 2.26256 A9 2.36003 -0.00035 0.00000 -0.00691 -0.00703 2.35300 A10 1.90599 -0.00052 0.00000 -0.00388 -0.00408 1.90191 A11 2.01665 0.00086 0.00000 0.01063 0.01092 2.02757 A12 1.55199 0.00068 0.00000 -0.02324 -0.02342 1.52857 A13 2.35407 -0.00078 0.00000 -0.00137 -0.00145 2.35262 A14 1.90232 0.00079 0.00000 0.00061 0.00040 1.90273 A15 1.63282 0.00055 0.00000 -0.00294 -0.00256 1.63026 A16 2.02657 -0.00001 0.00000 0.00086 0.00114 2.02771 A17 1.59121 -0.00148 0.00000 -0.02705 -0.02728 1.56393 A18 1.88112 0.00035 0.00000 0.00378 0.00380 1.88492 A19 2.09796 0.00003 0.00000 0.00383 0.00385 2.10181 A20 2.06632 0.00003 0.00000 -0.00308 -0.00333 2.06300 A21 2.10962 -0.00011 0.00000 -0.00312 -0.00308 2.10654 A22 2.10009 -0.00012 0.00000 0.00227 0.00228 2.10237 A23 2.05970 0.00032 0.00000 0.00174 0.00161 2.06131 A24 2.11342 -0.00024 0.00000 -0.00576 -0.00572 2.10770 A25 2.09186 -0.00039 0.00000 -0.00690 -0.00707 2.08479 A26 2.10558 -0.00005 0.00000 -0.00282 -0.00280 2.10278 A27 2.02011 0.00021 0.00000 0.00183 0.00172 2.02183 A28 1.90560 0.00058 0.00000 0.01499 0.01530 1.92090 A29 1.87004 0.00004 0.00000 0.00488 0.00474 1.87479 A30 1.98042 -0.00024 0.00000 -0.00553 -0.00564 1.97478 A31 1.86730 -0.00037 0.00000 -0.00473 -0.00467 1.86263 A32 1.92579 0.00030 0.00000 -0.01134 -0.01178 1.91400 A33 1.91056 -0.00034 0.00000 0.00220 0.00248 1.91305 A34 1.84741 0.00145 0.00000 -0.00461 -0.00464 1.84277 A35 2.21143 0.00075 0.00000 -0.01924 -0.01906 2.19236 A36 2.11751 -0.00013 0.00000 -0.01055 -0.01083 2.10669 A37 2.09827 -0.00016 0.00000 0.00125 0.00130 2.09957 A38 2.01573 0.00007 0.00000 0.00232 0.00229 2.01802 A39 1.98011 0.00005 0.00000 0.00190 0.00180 1.98192 A40 1.93096 0.00008 0.00000 -0.03575 -0.03628 1.89468 A41 1.91279 0.00001 0.00000 0.00544 0.00589 1.91868 A42 1.87245 0.00110 0.00000 0.01821 0.01846 1.89091 A43 1.89652 -0.00047 0.00000 -0.00057 -0.00087 1.89564 A44 1.86712 -0.00083 0.00000 0.01202 0.01208 1.87920 A45 1.03425 0.00286 0.00000 -0.01740 -0.01699 1.01727 A46 1.45071 0.00048 0.00000 -0.00854 -0.00836 1.44235 A47 2.04917 0.00009 0.00000 -0.01747 -0.01769 2.03148 A48 2.39387 0.00227 0.00000 -0.04368 -0.04393 2.34994 D1 -0.01127 0.00004 0.00000 0.00357 0.00367 -0.00760 D2 2.60523 0.00088 0.00000 0.01883 0.01893 2.62416 D3 -2.72302 0.00023 0.00000 0.01908 0.01883 -2.70420 D4 -2.62954 -0.00083 0.00000 -0.00565 -0.00553 -2.63507 D5 -0.01304 0.00001 0.00000 0.00961 0.00973 -0.00331 D6 0.94189 -0.00064 0.00000 0.00986 0.00963 0.95152 D7 -3.07920 0.00003 0.00000 -0.02679 -0.02678 -3.10599 D8 0.03792 0.00010 0.00000 -0.02145 -0.02147 0.01644 D9 -1.57590 0.00141 0.00000 0.00821 0.00830 -1.56760 D10 0.54409 -0.00033 0.00000 -0.02815 -0.02819 0.51590 D11 -2.62198 -0.00026 0.00000 -0.02282 -0.02288 -2.64486 D12 2.04739 0.00106 0.00000 0.00685 0.00689 2.05429 D13 3.08833 -0.00056 0.00000 -0.00055 -0.00088 3.08745 D14 -0.01585 -0.00006 0.00000 0.00517 0.00501 -0.01084 D15 -0.53135 -0.00059 0.00000 0.00585 0.00575 -0.52560 D16 2.64766 -0.00009 0.00000 0.01157 0.01163 2.65929 D17 -2.25312 -0.00072 0.00000 -0.01249 -0.01281 -2.26593 D18 1.26194 0.00054 0.00000 0.03419 0.03469 1.29664 D19 1.33160 -0.00025 0.00000 0.01177 0.01153 1.34314 D20 -1.43652 0.00101 0.00000 0.05846 0.05903 -1.37749 D21 0.03963 0.00012 0.00000 -0.01863 -0.01848 0.02116 D22 -3.07275 0.00053 0.00000 -0.01382 -0.01347 -3.08622 D23 -1.55942 -0.00128 0.00000 -0.01743 -0.01731 -1.57673 D24 1.84643 -0.00165 0.00000 0.04549 0.04553 1.89196 D25 -0.04768 -0.00015 0.00000 0.02446 0.02444 -0.02324 D26 3.07460 -0.00011 0.00000 0.02863 0.02860 3.10320 D27 1.59577 -0.00004 0.00000 0.01199 0.01232 1.60809 D28 0.11636 0.00042 0.00000 -0.01793 -0.01808 0.09828 D29 -1.78803 -0.00029 0.00000 -0.01645 -0.01660 -1.80463 D30 -0.02479 0.00017 0.00000 0.01262 0.01260 -0.01219 D31 -3.01672 0.00049 0.00000 0.02612 0.02622 -2.99049 D32 2.97204 -0.00021 0.00000 -0.00603 -0.00621 2.96583 D33 -0.01989 0.00012 0.00000 0.00746 0.00741 -0.01248 D34 0.54577 0.00040 0.00000 0.02450 0.02460 0.57037 D35 -2.95089 -0.00033 0.00000 0.00180 0.00195 -2.94894 D36 -2.74159 0.00003 0.00000 0.00632 0.00634 -2.73526 D37 0.04493 -0.00069 0.00000 -0.01638 -0.01631 0.02862 D38 -0.57940 -0.00041 0.00000 -0.02551 -0.02567 -0.60506 D39 2.95956 0.00024 0.00000 -0.00306 -0.00323 2.95633 D40 2.71306 -0.00009 0.00000 -0.01264 -0.01272 2.70034 D41 -0.03117 0.00055 0.00000 0.00981 0.00971 -0.02146 D42 2.78781 0.00079 0.00000 -0.00007 -0.00042 2.78739 D43 -1.47890 0.00068 0.00000 0.00459 0.00456 -1.47434 D44 0.63194 0.00013 0.00000 0.00729 0.00744 0.63937 D45 -0.73241 0.00013 0.00000 -0.02237 -0.02272 -0.75514 D46 1.28407 0.00001 0.00000 -0.01771 -0.01775 1.26632 D47 -2.88828 -0.00053 0.00000 -0.01500 -0.01487 -2.90315 D48 -0.79705 0.00017 0.00000 0.02431 0.02416 -0.77288 D49 -0.41861 0.00009 0.00000 0.01915 0.01903 -0.39958 D50 -2.81528 0.00002 0.00000 0.01352 0.01331 -2.80198 D51 -2.43685 -0.00006 0.00000 0.00837 0.00817 -2.42868 D52 1.39086 0.00048 0.00000 0.01998 0.01949 1.41035 D53 1.76930 0.00040 0.00000 0.01482 0.01435 1.78365 D54 -0.12242 0.00012 0.00000 0.02123 0.02123 -0.10119 D55 1.98290 0.00164 0.00000 0.02009 0.02010 2.00301 D56 -2.24555 0.00068 0.00000 0.01669 0.01679 -2.22877 D57 -2.26721 -0.00070 0.00000 0.01421 0.01420 -2.25301 D58 -0.16189 0.00082 0.00000 0.01307 0.01307 -0.14882 D59 1.89284 -0.00014 0.00000 0.00967 0.00975 1.90259 D60 1.96546 -0.00022 0.00000 0.02536 0.02530 1.99076 D61 -2.21240 0.00130 0.00000 0.02422 0.02417 -2.18823 D62 -0.15768 0.00034 0.00000 0.02082 0.02086 -0.13682 D63 -0.44550 -0.00044 0.00000 -0.03870 -0.03888 -0.48438 D64 -2.58355 -0.00136 0.00000 -0.00762 -0.00716 -2.59071 D65 1.68670 -0.00074 0.00000 -0.03087 -0.03074 1.65595 D66 3.03537 0.00029 0.00000 -0.01696 -0.01720 3.01816 D67 0.89732 -0.00063 0.00000 0.01412 0.01452 0.91184 D68 -1.11562 -0.00001 0.00000 -0.00914 -0.00907 -1.12469 D69 -1.47780 0.00086 0.00000 -0.01240 -0.01230 -1.49011 D70 -1.44421 0.00149 0.00000 -0.04130 -0.04099 -1.48519 D71 -1.95711 -0.00297 0.00000 -0.04445 -0.04344 -2.00056 D72 0.69047 0.00171 0.00000 -0.02050 -0.02092 0.66954 D73 0.72406 0.00234 0.00000 -0.04940 -0.04961 0.67446 D74 0.21116 -0.00212 0.00000 -0.05256 -0.05207 0.15910 D75 2.72288 0.00131 0.00000 -0.00613 -0.00623 2.71665 D76 2.75648 0.00194 0.00000 -0.03503 -0.03491 2.72156 D77 2.24357 -0.00252 0.00000 -0.03818 -0.03737 2.20620 Item Value Threshold Converged? Maximum Force 0.018027 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.067801 0.001800 NO RMS Displacement 0.016448 0.001200 NO Predicted change in Energy=-2.835416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598074 -3.453277 -0.444005 2 6 0 -0.767780 -3.097757 -0.474685 3 1 0 1.102836 -3.982666 0.368077 4 1 0 -1.507515 -3.306806 0.301258 5 6 0 -0.877553 -1.857895 -1.292598 6 8 0 -1.803139 -1.159699 -1.678224 7 6 0 1.330282 -2.435027 -1.247086 8 8 0 2.494929 -2.272659 -1.574071 9 8 0 0.410198 -1.479293 -1.726625 10 6 0 -1.385832 -5.617859 -1.075501 11 6 0 -0.032804 -5.954662 -1.041566 12 1 0 -2.103900 -6.130490 -0.419246 13 1 0 0.331838 -6.728058 -0.350357 14 6 0 0.861863 -5.154964 -1.754253 15 6 0 0.431776 -4.544187 -3.043081 16 1 0 1.949332 -5.274557 -1.618394 17 1 0 1.090750 -3.668127 -3.293615 18 1 0 0.593013 -5.311829 -3.850016 19 6 0 -1.766657 -4.493602 -1.806229 20 6 0 -1.029930 -4.103272 -3.040015 21 1 0 -1.065990 -2.986964 -3.134062 22 1 0 -2.788044 -4.089290 -1.712787 23 1 0 -1.562790 -4.537655 -3.928308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411699 0.000000 3 H 1.092939 2.234394 0.000000 4 H 2.238386 1.092244 2.697254 0.000000 5 C 2.332988 1.489393 3.345809 2.244231 0.000000 6 O 3.542544 2.505302 4.538852 2.935270 1.221840 7 C 1.489262 2.331883 2.248481 3.348202 2.282475 8 O 2.503791 3.540439 2.938364 4.539369 3.409530 9 O 2.361573 2.361019 3.336825 3.336126 1.410681 10 C 3.003345 2.663434 3.309266 2.692813 3.800369 11 C 2.648020 3.003906 2.676852 3.314979 4.190480 12 H 3.803780 3.314477 3.939059 2.974558 4.530093 13 H 3.286920 3.795221 2.940708 3.938627 5.105775 14 C 2.163810 2.919783 2.436521 3.640709 3.756243 15 C 2.823638 3.182413 3.521594 4.059133 3.463336 16 H 2.553850 3.664592 2.516269 4.416662 4.446460 17 H 2.899857 3.424299 3.675197 4.450242 3.339945 18 H 3.880097 4.259898 4.451843 5.066104 4.542314 19 C 2.920596 2.172360 3.636296 2.432518 2.828653 20 C 3.132436 2.767797 4.022229 3.467932 2.849281 21 H 3.197336 2.678337 4.237948 3.478314 2.168246 22 H 3.671527 2.568560 4.413651 2.511656 2.967433 23 H 4.240940 3.825292 5.086502 4.405369 3.820685 6 7 8 9 10 6 O 0.000000 7 C 3.410377 0.000000 8 O 4.441049 1.220527 0.000000 9 O 2.236815 1.410653 2.235801 0.000000 10 C 4.518031 4.187736 5.147741 4.558225 0.000000 11 C 5.150833 3.779956 4.497793 4.549119 1.394731 12 H 5.136559 5.112277 6.112750 5.446427 1.099583 13 H 6.109663 4.497903 5.101669 5.426766 2.169969 14 C 4.803140 2.806188 3.317688 3.703421 2.393137 15 C 4.279303 2.912296 3.402121 3.335730 2.885800 16 H 5.569262 2.929851 3.051399 4.096911 3.396456 17 H 4.156476 2.401290 2.622191 2.776618 3.854211 18 H 5.262928 3.949026 4.246618 4.385265 3.421610 19 C 3.336559 3.760506 4.811195 3.719018 1.393895 20 C 3.334209 3.401211 4.233765 3.268674 2.505983 21 H 2.449846 3.099586 3.952714 2.536351 3.355828 22 H 3.090911 4.462519 5.588309 4.128078 2.169990 23 H 4.065861 4.469884 5.209388 4.253665 3.055595 11 12 13 14 15 11 C 0.000000 12 H 2.169709 0.000000 13 H 1.099489 2.508915 0.000000 14 C 1.395660 3.395533 2.174046 0.000000 15 C 2.492255 3.978759 3.468436 1.489665 0.000000 16 H 2.173508 4.312687 2.517315 1.102429 2.205935 17 H 3.400344 4.952880 4.312992 2.152373 1.124497 18 H 2.948266 4.440014 3.784380 2.118752 1.125352 19 C 2.392833 2.171832 3.393529 2.710944 2.522988 20 C 2.900983 3.483023 3.997271 2.517562 1.526761 21 H 3.775347 4.281266 4.868134 3.212587 2.162527 22 H 3.394334 2.511533 4.307317 3.802526 3.513382 23 H 3.561186 3.891457 4.603175 3.314593 2.182193 16 17 18 19 20 16 H 0.000000 17 H 2.474701 0.000000 18 H 2.611729 1.805292 0.000000 19 C 3.801809 3.325433 3.227167 0.000000 20 C 3.502701 2.179667 2.179600 1.489078 0.000000 21 H 4.077070 2.267371 2.944466 2.126978 1.120844 22 H 4.884312 4.209684 4.182571 1.102466 2.202883 23 H 4.267755 2.863598 2.291934 2.132305 1.123251 21 22 23 21 H 0.000000 22 H 2.490104 0.000000 23 H 1.811707 2.571150 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 0.266964 0.704153 -1.115142 2 6 0 0.280097 -0.707483 -1.113368 3 1 0 -0.093756 1.339143 -1.928275 4 1 0 -0.072446 -1.358003 -1.916819 5 6 0 1.425008 -1.132007 -0.260579 6 8 0 1.863587 -2.207237 0.119450 7 6 0 1.401249 1.150344 -0.259448 8 8 0 1.828159 2.233651 0.106444 9 8 0 2.087340 0.015965 0.222638 10 6 0 -2.335370 -0.707561 -0.610166 11 6 0 -2.333336 0.687159 -0.614983 12 1 0 -2.981505 -1.265855 -1.302915 13 1 0 -2.969069 1.242977 -1.319103 14 6 0 -1.368263 1.345855 0.148314 15 6 0 -0.928443 0.753601 1.442491 16 1 0 -1.216049 2.432409 0.040693 17 1 0 0.070981 1.174795 1.739548 18 1 0 -1.663982 1.079548 2.229357 19 6 0 -1.364849 -1.365083 0.143955 20 6 0 -0.854437 -0.771028 1.410418 21 1 0 0.215656 -1.078988 1.538296 22 1 0 -1.216422 -2.451898 0.033342 23 1 0 -1.437818 -1.200862 2.268673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259644 0.8933648 0.6802731 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 426.1009864575 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= 12.665344 Diff= 0.833D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.321447 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -1.217298 Diff=-0.896D+00 RMSDP= 0.240D-02. It= 4 PL= 0.431D-02 DiagD=F ESCF= -1.354852 Diff=-0.138D+00 RMSDP= 0.300D-03. It= 5 PL= 0.178D-02 DiagD=F ESCF= -1.316031 Diff= 0.388D-01 RMSDP= 0.123D-03. It= 6 PL= 0.813D-03 DiagD=F ESCF= -1.316413 Diff=-0.382D-03 RMSDP= 0.121D-03. It= 7 PL= 0.175D-03 DiagD=F ESCF= -1.316651 Diff=-0.238D-03 RMSDP= 0.122D-04. It= 8 PL= 0.905D-04 DiagD=F ESCF= -1.316539 Diff= 0.112D-03 RMSDP= 0.758D-05. It= 9 PL= 0.579D-04 DiagD=F ESCF= -1.316540 Diff=-0.107D-05 RMSDP= 0.128D-04. It= 10 PL= 0.128D-04 DiagD=F ESCF= -1.316542 Diff=-0.194D-05 RMSDP= 0.158D-05. It= 11 PL= 0.799D-05 DiagD=F ESCF= -1.316541 Diff= 0.101D-05 RMSDP= 0.113D-05. It= 12 PL= 0.488D-05 DiagD=F ESCF= -1.316541 Diff=-0.216D-07 RMSDP= 0.237D-05. It= 13 PL= 0.592D-06 DiagD=F ESCF= -1.316541 Diff=-0.580D-07 RMSDP= 0.238D-06. It= 14 PL= 0.530D-06 DiagD=F ESCF= -1.316541 Diff= 0.336D-07 RMSDP= 0.179D-06. It= 15 PL= 0.349D-06 DiagD=F ESCF= -1.316541 Diff=-0.516D-09 RMSDP= 0.329D-06. It= 16 PL= 0.136D-06 DiagD=F ESCF= -1.316541 Diff=-0.114D-08 RMSDP= 0.564D-07. Energy= -0.048382930760 NIter= 17. Dipole moment= -2.036703 -0.006581 -0.731870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655819 0.000004135 -0.000568828 2 6 -0.000156097 0.000316167 0.001435137 3 1 -0.000164122 -0.000517154 -0.000610934 4 1 0.000272146 -0.000827156 0.000163932 5 6 -0.000025581 0.001086027 0.001147587 6 8 0.002158084 0.000760184 0.002965021 7 6 -0.001267251 0.000194969 0.000409412 8 8 -0.000163797 0.000916815 0.000835946 9 8 0.000077408 -0.000257494 0.000204969 10 6 -0.000942377 0.000587469 -0.000302697 11 6 0.001512141 0.000412703 0.000246011 12 1 -0.000051070 0.000037242 0.000022629 13 1 0.000063083 0.000002321 0.000019801 14 6 0.000379469 0.000271367 0.001012346 15 6 -0.003212850 -0.000226751 0.000223905 16 1 -0.000069554 -0.000113802 0.000066773 17 1 -0.000140390 -0.000717920 -0.000958544 18 1 -0.000357000 0.000230198 -0.000118350 19 6 -0.000053180 0.000463776 0.000989330 20 6 0.004801888 -0.002917993 0.001433003 21 1 -0.002282985 0.000607525 -0.008669706 22 1 -0.000098924 -0.000079309 -0.000046541 23 1 0.000376778 -0.000233318 0.000099798 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669706 RMS 0.001510287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003276989 RMS 0.000826483 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.18501 -0.00497 0.00267 0.00763 0.01008 Eigenvalues --- 0.01092 0.01201 0.01259 0.01385 0.01796 Eigenvalues --- 0.02035 0.02227 0.02356 0.02484 0.02770 Eigenvalues --- 0.02850 0.03063 0.03122 0.03437 0.03505 Eigenvalues --- 0.03577 0.04057 0.04325 0.04466 0.04599 Eigenvalues --- 0.05110 0.06020 0.06594 0.07899 0.09268 Eigenvalues --- 0.10421 0.10717 0.11184 0.11354 0.11869 Eigenvalues --- 0.12557 0.14197 0.16012 0.16391 0.18938 Eigenvalues --- 0.23858 0.26668 0.28639 0.29062 0.31468 Eigenvalues --- 0.32427 0.33701 0.34623 0.35394 0.35880 Eigenvalues --- 0.36167 0.36499 0.37314 0.39145 0.41732 Eigenvalues --- 0.43719 0.48474 0.49540 0.69303 0.71740 Eigenvalues --- 0.77474 0.91973 1.048211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15624 -0.00712 -0.02221 -0.00056 -0.04884 R6 R7 R8 R9 R10 1 0.16849 0.01201 0.01295 0.06371 0.00549 R11 R12 R13 R14 R15 1 -0.00657 -0.00149 0.05837 -0.03007 0.19195 R16 R17 R18 R19 R20 1 -0.00295 -0.14253 -0.00361 -0.14664 -0.01747 R21 R22 R23 R24 R25 1 -0.00715 0.03732 0.00621 0.00701 -0.00139 R26 R27 R28 A1 A2 1 0.00069 0.08835 0.00797 0.03830 0.03256 A3 A4 A5 A6 A7 1 -0.01194 0.00693 0.03161 0.02561 0.00521 A8 A9 A10 A11 A12 1 -0.05845 0.01611 -0.02421 0.00947 -0.00359 A13 A14 A15 A16 A17 1 -0.01407 -0.03295 0.09538 0.04736 -0.04512 A18 A19 A20 A21 A22 1 -0.00858 -0.02829 0.00392 0.02430 -0.02747 A23 A24 A25 A26 A27 1 -0.00174 0.03005 0.03597 0.00680 -0.00375 A28 A29 A30 A31 A32 1 0.13756 -0.10465 0.02381 -0.03023 -0.05940 A33 A34 A35 A36 A37 1 0.02915 0.25126 0.19886 0.03837 -0.00463 A38 A39 A40 A41 A42 1 -0.01202 -0.00185 -0.00305 0.01121 0.20884 A43 A44 A45 A46 A47 1 -0.11382 -0.10426 -0.02732 0.25074 0.21523 A48 D1 D2 D3 D4 1 0.19542 -0.00091 0.08939 0.06591 -0.11190 D5 D6 D7 D8 D9 1 -0.02160 -0.04508 0.02929 0.05361 0.07058 D10 D11 D12 D13 D14 1 -0.09112 -0.06680 -0.04983 0.02517 -0.01720 D15 D16 D17 D18 D19 1 0.10856 0.06619 -0.02463 -0.02277 0.01908 D20 D21 D22 D23 D24 1 0.02095 0.05066 0.01679 -0.01593 -0.02809 D25 D26 D27 D28 D29 1 -0.06389 -0.04523 0.02098 -0.08275 -0.04827 D30 D31 D32 D33 D34 1 -0.02094 -0.02960 -0.01901 -0.02767 -0.08535 D35 D36 D37 D38 D39 1 -0.02098 -0.08855 -0.02418 0.10942 0.00462 D40 D41 D42 D43 D44 1 0.10636 0.00156 -0.02310 -0.04507 -0.06571 D45 D46 D47 D48 D49 1 0.07890 0.05693 0.03629 -0.17803 -0.07438 D50 D51 D52 D53 D54 1 -0.10834 -0.00469 -0.09383 0.00982 -0.03576 D55 D56 D57 D58 D59 1 0.22581 0.10468 -0.18684 0.07473 -0.04639 D60 D61 D62 D63 D64 1 -0.13273 0.12883 0.00771 0.11128 -0.03061 D65 D66 D67 D68 D69 1 0.04097 0.04888 -0.09301 -0.02143 0.04596 D70 D71 D72 D73 D74 1 0.04654 -0.05498 0.17235 0.17293 0.07141 D75 D76 D77 1 0.09270 0.09328 -0.00825 RFO step: Lambda0=1.185681806D-04 Lambda=-8.01507416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.01831537 RMS(Int)= 0.00058656 Iteration 2 RMS(Cart)= 0.00075992 RMS(Int)= 0.00044194 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00044194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66772 -0.00104 0.00000 -0.00152 -0.00152 2.66621 R2 2.06535 -0.00028 0.00000 -0.00041 -0.00041 2.06494 R3 2.81430 -0.00008 0.00000 0.00043 0.00060 2.81490 R4 2.06404 0.00009 0.00000 0.00052 0.00052 2.06456 R5 2.81454 0.00031 0.00000 -0.01072 -0.01120 2.80334 R6 5.06132 0.00066 0.00000 0.11259 0.11287 5.17419 R7 2.30894 -0.00132 0.00000 -0.01900 -0.02037 2.28857 R8 2.66580 -0.00102 0.00000 -0.00052 -0.00056 2.66524 R9 4.09739 0.00180 0.00000 0.10586 0.10670 4.20409 R10 4.62954 0.00206 0.00000 0.10129 0.10155 4.73109 R11 2.30646 -0.00023 0.00000 -0.00003 0.00004 2.30650 R12 2.66575 -0.00099 0.00000 -0.00118 -0.00122 2.66452 R13 4.53778 0.00020 0.00000 0.05094 0.05049 4.58828 R14 4.95522 0.00070 0.00000 0.10418 0.10407 5.05929 R15 2.63566 0.00102 0.00000 0.00549 0.00546 2.64112 R16 2.07791 0.00003 0.00000 -0.00054 -0.00054 2.07737 R17 2.63408 -0.00031 0.00000 -0.00013 -0.00010 2.63398 R18 2.07773 0.00003 0.00000 -0.00056 -0.00056 2.07717 R19 2.63742 -0.00076 0.00000 -0.00333 -0.00338 2.63404 R20 2.81506 0.00082 0.00000 0.00066 0.00066 2.81572 R21 2.08329 -0.00005 0.00000 -0.00034 -0.00034 2.08295 R22 2.12499 -0.00031 0.00000 -0.00363 -0.00395 2.12104 R23 2.12661 -0.00012 0.00000 0.00078 0.00078 2.12739 R24 2.88516 -0.00283 0.00000 -0.02013 -0.02003 2.86513 R25 2.81395 0.00068 0.00000 0.00211 0.00213 2.81608 R26 2.08336 0.00006 0.00000 0.00045 0.00045 2.08381 R27 2.11809 0.00225 0.00000 0.00908 0.00949 2.12758 R28 2.12264 -0.00017 0.00000 0.00160 0.00160 2.12424 A1 2.19564 -0.00011 0.00000 0.00680 0.00683 2.20247 A2 1.86689 -0.00024 0.00000 -0.00047 -0.00051 1.86637 A3 2.09993 0.00026 0.00000 -0.00253 -0.00261 2.09732 A4 2.20387 -0.00010 0.00000 -0.00621 -0.00623 2.19765 A5 1.86804 -0.00023 0.00000 0.00087 0.00070 1.86875 A6 1.71098 -0.00037 0.00000 -0.01048 -0.01021 1.70077 A7 2.09387 0.00029 0.00000 0.00907 0.00913 2.10300 A8 2.26256 0.00024 0.00000 0.00913 0.00879 2.27135 A9 2.35300 -0.00004 0.00000 0.00721 0.00766 2.36066 A10 1.90191 0.00035 0.00000 0.00269 0.00303 1.90494 A11 2.02757 -0.00031 0.00000 -0.00965 -0.01045 2.01712 A12 1.52857 -0.00011 0.00000 -0.02238 -0.02183 1.50674 A13 2.35262 0.00040 0.00000 0.00267 0.00278 2.35539 A14 1.90273 0.00052 0.00000 -0.00116 -0.00125 1.90148 A15 1.63026 -0.00125 0.00000 -0.01279 -0.01291 1.61735 A16 2.02771 -0.00092 0.00000 -0.00131 -0.00140 2.02631 A17 1.56393 0.00118 0.00000 -0.00770 -0.00786 1.55607 A18 1.88492 -0.00039 0.00000 -0.00136 -0.00169 1.88323 A19 2.10181 0.00013 0.00000 -0.00006 -0.00009 2.10173 A20 2.06300 -0.00013 0.00000 -0.00249 -0.00243 2.06056 A21 2.10654 0.00001 0.00000 0.00152 0.00148 2.10802 A22 2.10237 0.00028 0.00000 0.00069 0.00071 2.10307 A23 2.06131 -0.00038 0.00000 -0.00438 -0.00440 2.05691 A24 2.10770 0.00013 0.00000 0.00329 0.00331 2.11100 A25 2.08479 -0.00001 0.00000 -0.00011 -0.00013 2.08466 A26 2.10278 -0.00012 0.00000 -0.00089 -0.00089 2.10189 A27 2.02183 0.00020 0.00000 0.00012 0.00014 2.02197 A28 1.92090 -0.00134 0.00000 0.00646 0.00645 1.92735 A29 1.87479 0.00058 0.00000 -0.00368 -0.00365 1.87113 A30 1.97478 0.00063 0.00000 0.00397 0.00405 1.97882 A31 1.86263 0.00054 0.00000 -0.00302 -0.00301 1.85962 A32 1.91400 0.00013 0.00000 -0.00738 -0.00742 1.90658 A33 1.91305 -0.00054 0.00000 0.00337 0.00332 1.91636 A34 1.84277 -0.00216 0.00000 -0.00894 -0.00944 1.83333 A35 2.19236 -0.00174 0.00000 -0.01318 -0.01359 2.17878 A36 2.10669 0.00009 0.00000 -0.00378 -0.00381 2.10288 A37 2.09957 -0.00003 0.00000 -0.00153 -0.00165 2.09792 A38 2.01802 -0.00002 0.00000 -0.00131 -0.00136 2.01666 A39 1.98192 -0.00003 0.00000 -0.00068 -0.00082 1.98110 A40 1.89468 0.00065 0.00000 0.00274 0.00307 1.89775 A41 1.91868 -0.00026 0.00000 -0.00151 -0.00180 1.91688 A42 1.89091 -0.00130 0.00000 0.02237 0.02214 1.91305 A43 1.89564 0.00048 0.00000 -0.01207 -0.01191 1.88374 A44 1.87920 0.00048 0.00000 -0.01109 -0.01114 1.86805 A45 1.01727 -0.00051 0.00000 -0.02966 -0.02928 0.98799 A46 1.44235 -0.00327 0.00000 -0.04735 -0.04788 1.39447 A47 2.03148 -0.00328 0.00000 -0.06504 -0.06535 1.96613 A48 2.34994 -0.00297 0.00000 -0.06933 -0.06957 2.28037 D1 -0.00760 -0.00002 0.00000 0.00363 0.00381 -0.00379 D2 2.62416 0.00000 0.00000 0.01424 0.01422 2.63838 D3 -2.70420 0.00037 0.00000 0.01572 0.01573 -2.68846 D4 -2.63507 0.00009 0.00000 -0.00259 -0.00229 -2.63736 D5 -0.00331 0.00010 0.00000 0.00803 0.00812 0.00481 D6 0.95152 0.00048 0.00000 0.00950 0.00963 0.96115 D7 -3.10599 -0.00029 0.00000 -0.03413 -0.03424 -3.14023 D8 0.01644 -0.00027 0.00000 -0.01988 -0.02001 -0.00356 D9 -1.56760 -0.00111 0.00000 -0.00722 -0.00717 -1.57477 D10 0.51590 -0.00007 0.00000 -0.04319 -0.04319 0.47271 D11 -2.64486 -0.00005 0.00000 -0.02894 -0.02895 -2.67381 D12 2.05429 -0.00089 0.00000 -0.01629 -0.01611 2.03817 D13 3.08745 0.00016 0.00000 0.01371 0.01402 3.10147 D14 -0.01084 0.00009 0.00000 0.00630 0.00629 -0.00456 D15 -0.52560 0.00005 0.00000 0.01840 0.01858 -0.50702 D16 2.65929 -0.00001 0.00000 0.01099 0.01084 2.67013 D17 -2.26593 0.00034 0.00000 0.00017 0.00094 -2.26499 D18 1.29664 -0.00030 0.00000 0.00767 0.00732 1.30395 D19 1.34314 0.00089 0.00000 0.01909 0.01980 1.36294 D20 -1.37749 0.00026 0.00000 0.02659 0.02618 -1.35131 D21 0.02116 -0.00027 0.00000 -0.01877 -0.01885 0.00230 D22 -3.08622 -0.00032 0.00000 -0.02504 -0.02532 -3.11154 D23 -1.57673 0.00026 0.00000 -0.02536 -0.02527 -1.60199 D24 1.89196 0.00001 0.00000 0.01974 0.01838 1.91035 D25 -0.02324 0.00033 0.00000 0.02386 0.02395 0.00071 D26 3.10320 0.00036 0.00000 0.03518 0.03522 3.13842 D27 1.60809 -0.00058 0.00000 0.00766 0.00758 1.61567 D28 0.09828 0.00053 0.00000 0.00129 0.00161 0.09989 D29 -1.80463 -0.00005 0.00000 0.00309 0.00336 -1.80127 D30 -0.01219 0.00007 0.00000 0.00181 0.00178 -0.01041 D31 -2.99049 -0.00009 0.00000 0.00418 0.00410 -2.98639 D32 2.96583 0.00008 0.00000 -0.00510 -0.00506 2.96077 D33 -0.01248 -0.00008 0.00000 -0.00272 -0.00273 -0.01521 D34 0.57037 -0.00012 0.00000 0.01316 0.01305 0.58343 D35 -2.94894 0.00000 0.00000 -0.00751 -0.00762 -2.95656 D36 -2.73526 -0.00009 0.00000 0.00609 0.00604 -2.72922 D37 0.02862 0.00002 0.00000 -0.01459 -0.01464 0.01398 D38 -0.60506 0.00041 0.00000 -0.00191 -0.00185 -0.60691 D39 2.95633 0.00016 0.00000 0.00044 0.00048 2.95681 D40 2.70034 0.00023 0.00000 0.00073 0.00075 2.70108 D41 -0.02146 -0.00001 0.00000 0.00308 0.00308 -0.01838 D42 2.78739 -0.00036 0.00000 -0.00280 -0.00280 2.78459 D43 -1.47434 -0.00010 0.00000 -0.00504 -0.00504 -1.47938 D44 0.63937 0.00002 0.00000 -0.00088 -0.00088 0.63850 D45 -0.75514 -0.00020 0.00000 -0.00528 -0.00526 -0.76040 D46 1.26632 0.00006 0.00000 -0.00752 -0.00751 1.25881 D47 -2.90315 0.00018 0.00000 -0.00335 -0.00334 -2.90649 D48 -0.77288 0.00095 0.00000 0.00173 0.00180 -0.77108 D49 -0.39958 -0.00009 0.00000 -0.01183 -0.01178 -0.41137 D50 -2.80198 0.00066 0.00000 0.00443 0.00449 -2.79749 D51 -2.42868 -0.00038 0.00000 -0.00913 -0.00910 -2.43777 D52 1.41035 0.00091 0.00000 0.00611 0.00621 1.41656 D53 1.78365 -0.00012 0.00000 -0.00745 -0.00737 1.77628 D54 -0.10119 -0.00009 0.00000 0.01181 0.01174 -0.08945 D55 2.00301 -0.00130 0.00000 0.04168 0.04164 2.04465 D56 -2.22877 -0.00049 0.00000 0.02904 0.02899 -2.19978 D57 -2.25301 0.00111 0.00000 0.00612 0.00606 -2.24695 D58 -0.14882 -0.00011 0.00000 0.03598 0.03596 -0.11286 D59 1.90259 0.00070 0.00000 0.02335 0.02331 1.92590 D60 1.99076 0.00069 0.00000 0.01209 0.01209 2.00285 D61 -2.18823 -0.00053 0.00000 0.04196 0.04199 -2.14624 D62 -0.13682 0.00028 0.00000 0.02932 0.02933 -0.10749 D63 -0.48438 0.00015 0.00000 -0.01837 -0.01821 -0.50259 D64 -2.59071 0.00026 0.00000 -0.03714 -0.03748 -2.62819 D65 1.65595 0.00014 0.00000 -0.02963 -0.02968 1.62627 D66 3.01816 0.00004 0.00000 0.00140 0.00157 3.01974 D67 0.91184 0.00015 0.00000 -0.01737 -0.01770 0.89414 D68 -1.12469 0.00004 0.00000 -0.00986 -0.00989 -1.13458 D69 -1.49011 -0.00054 0.00000 -0.01834 -0.01821 -1.50831 D70 -1.48519 -0.00034 0.00000 -0.02856 -0.02740 -1.51259 D71 -2.00056 0.00207 0.00000 0.02088 0.01860 -1.98195 D72 0.66954 -0.00098 0.00000 -0.00348 -0.00304 0.66651 D73 0.67446 -0.00079 0.00000 -0.01371 -0.01223 0.66223 D74 0.15910 0.00163 0.00000 0.03574 0.03377 0.19286 D75 2.71665 -0.00085 0.00000 -0.01183 -0.01153 2.70513 D76 2.72156 -0.00066 0.00000 -0.02206 -0.02072 2.70085 D77 2.20620 0.00176 0.00000 0.02739 0.02528 2.23148 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.113160 0.001800 NO RMS Displacement 0.018685 0.001200 NO Predicted change in Energy=-1.749422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597790 -3.460953 -0.450500 2 6 0 -0.768533 -3.109894 -0.473839 3 1 0 1.110763 -4.004709 0.346511 4 1 0 -1.502138 -3.337817 0.302992 5 6 0 -0.885827 -1.869741 -1.279405 6 8 0 -1.800434 -1.166388 -1.647441 7 6 0 1.324766 -2.427887 -1.239885 8 8 0 2.491506 -2.237517 -1.543544 9 8 0 0.395762 -1.484475 -1.724695 10 6 0 -1.386672 -5.598025 -1.070977 11 6 0 -0.033536 -5.946207 -1.037284 12 1 0 -2.106971 -6.098943 -0.408625 13 1 0 0.326907 -6.717309 -0.341795 14 6 0 0.860671 -5.154581 -1.756035 15 6 0 0.428645 -4.549258 -3.047189 16 1 0 1.947799 -5.279464 -1.623717 17 1 0 1.083016 -3.675633 -3.308682 18 1 0 0.591270 -5.322918 -3.848658 19 6 0 -1.755884 -4.471910 -1.804696 20 6 0 -1.021127 -4.105528 -3.048325 21 1 0 -1.057640 -2.989717 -3.193943 22 1 0 -2.776115 -4.062743 -1.717112 23 1 0 -1.561064 -4.568978 -3.918544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410895 0.000000 3 H 1.092720 2.237280 0.000000 4 H 2.234415 1.092516 2.697015 0.000000 5 C 2.328123 1.483466 3.344855 2.244786 0.000000 6 O 3.528339 2.493868 4.528463 2.933986 1.211059 7 C 1.489580 2.331064 2.246957 3.346614 2.280309 8 O 2.505535 3.540221 2.932870 4.535366 3.407551 9 O 2.360265 2.358433 3.339565 3.338924 1.410384 10 C 2.981637 2.632388 3.284070 2.647577 3.767544 11 C 2.630470 2.983682 2.644565 3.279760 4.171641 12 H 3.778422 3.275681 3.912782 2.914797 4.487270 13 H 3.269410 3.772382 2.906268 3.896424 5.084166 14 C 2.154508 2.911886 2.409451 3.622581 3.750680 15 C 2.820605 3.182315 3.504142 4.052064 3.468819 16 H 2.550675 3.661654 2.491471 4.402757 4.446818 17 H 2.907015 3.432875 3.670081 4.454361 3.354930 18 H 3.874847 4.258632 4.427979 5.055609 4.550528 19 C 2.897527 2.145024 3.614365 2.406845 2.793602 20 C 3.128109 2.771835 4.009991 3.471610 2.854142 21 H 3.238672 2.738063 4.273991 3.542218 2.224707 22 H 3.653723 2.546377 4.401105 2.495867 2.928145 23 H 4.232695 3.824006 5.064361 4.397795 3.834955 6 7 8 9 10 6 O 0.000000 7 C 3.394755 0.000000 8 O 4.424801 1.220546 0.000000 9 O 2.220457 1.410005 2.234285 0.000000 10 C 4.488087 4.174950 5.153310 4.530531 0.000000 11 C 5.132338 3.776851 4.515143 4.534741 1.397621 12 H 5.094971 5.093571 6.111027 5.411933 1.099299 13 H 6.086298 4.494600 5.118420 5.412919 2.172753 14 C 4.795723 2.813656 3.348738 3.699568 2.390920 15 C 4.286246 2.927387 3.443906 3.338108 2.881094 16 H 5.564819 2.943975 3.091195 4.101335 3.394952 17 H 4.167772 2.428011 2.677263 2.789715 3.847373 18 H 5.276585 3.965466 4.294666 4.391251 3.421031 19 C 3.309560 3.739979 4.806354 3.682492 1.393843 20 C 3.347886 3.404137 4.253519 3.260290 2.504212 21 H 2.503586 3.132069 3.985733 2.556721 3.379130 22 H 3.057070 4.440465 5.577581 4.087582 2.169132 23 H 4.097905 4.481909 5.244012 4.261021 3.032819 11 12 13 14 15 11 C 0.000000 12 H 2.172021 0.000000 13 H 1.099192 2.512092 0.000000 14 C 1.393872 3.393263 2.174189 0.000000 15 C 2.490942 3.974027 3.468422 1.490013 0.000000 16 H 2.171207 4.311514 2.517541 1.102248 2.206195 17 H 3.400212 4.945582 4.315775 2.155792 1.122409 18 H 2.946642 4.440332 3.783161 2.116598 1.125766 19 C 2.393524 2.172444 3.394100 2.704583 2.514347 20 C 2.899607 3.481490 3.995486 2.512308 1.516159 21 H 3.800106 4.304228 4.893533 3.230191 2.159341 22 H 3.395783 2.511175 4.308940 3.797346 3.503754 23 H 3.540023 3.867601 4.579618 3.299118 2.172232 16 17 18 19 20 16 H 0.000000 17 H 2.481779 0.000000 18 H 2.606228 1.801926 0.000000 19 C 3.795018 3.309892 3.226628 0.000000 20 C 3.496020 2.163334 2.173108 1.490207 0.000000 21 H 4.091603 2.250790 2.931106 2.148127 1.125865 22 H 4.878985 4.192356 4.179810 1.102706 2.203166 23 H 4.252428 2.856774 2.281633 2.125025 1.124100 21 22 23 21 H 0.000000 22 H 2.507104 0.000000 23 H 1.809019 2.564942 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 0.265293 0.704825 -1.103218 2 6 0 0.271204 -0.706054 -1.106436 3 1 0 -0.101385 1.350375 -1.904998 4 1 0 -0.094354 -1.346621 -1.912435 5 6 0 1.408673 -1.138718 -0.258123 6 8 0 1.850891 -2.204527 0.109518 7 6 0 1.408719 1.141588 -0.254299 8 8 0 1.864314 2.220212 0.090281 9 8 0 2.074866 0.000826 0.238677 10 6 0 -2.316320 -0.707389 -0.622504 11 6 0 -2.322202 0.690199 -0.629904 12 1 0 -2.948146 -1.270391 -1.324133 13 1 0 -2.950794 1.241627 -1.343362 14 6 0 -1.368804 1.349530 0.144173 15 6 0 -0.944459 0.757984 1.444228 16 1 0 -1.218882 2.436457 0.038981 17 1 0 0.049997 1.173436 1.757689 18 1 0 -1.689567 1.089827 2.220143 19 6 0 -1.347603 -1.354969 0.142365 20 6 0 -0.868140 -0.756058 1.419917 21 1 0 0.197572 -1.067428 1.606676 22 1 0 -1.196127 -2.442475 0.040654 23 1 0 -1.487052 -1.182521 2.255786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295609 0.8951000 0.6832099 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 426.6950177085 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= 12.580089 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= -0.352172 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.240134 Diff=-0.888D+00 RMSDP= 0.237D-02. It= 4 PL= 0.385D-02 DiagD=F ESCF= -1.375141 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.337241 Diff= 0.379D-01 RMSDP= 0.117D-03. It= 6 PL= 0.604D-03 DiagD=F ESCF= -1.337593 Diff=-0.352D-03 RMSDP= 0.109D-03. It= 7 PL= 0.992D-04 DiagD=F ESCF= -1.337791 Diff=-0.198D-03 RMSDP= 0.109D-04. It= 8 PL= 0.553D-04 DiagD=F ESCF= -1.337700 Diff= 0.906D-04 RMSDP= 0.689D-05. It= 9 PL= 0.285D-04 DiagD=F ESCF= -1.337701 Diff=-0.810D-06 RMSDP= 0.111D-04. It= 10 PL= 0.116D-04 DiagD=F ESCF= -1.337703 Diff=-0.137D-05 RMSDP= 0.220D-05. It= 11 PL= 0.566D-05 DiagD=F ESCF= -1.337702 Diff= 0.564D-06 RMSDP= 0.166D-05. 3-point extrapolation. It= 12 PL= 0.454D-05 DiagD=F ESCF= -1.337702 Diff=-0.439D-07 RMSDP= 0.407D-05. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.337702 Diff=-0.222D-07 RMSDP= 0.194D-05. It= 14 PL= 0.504D-05 DiagD=F ESCF= -1.337702 Diff= 0.436D-07 RMSDP= 0.147D-05. It= 15 PL= 0.365D-05 DiagD=F ESCF= -1.337702 Diff=-0.343D-07 RMSDP= 0.413D-05. It= 16 PL= 0.370D-06 DiagD=F ESCF= -1.337702 Diff=-0.159D-06 RMSDP= 0.131D-06. It= 17 PL= 0.477D-06 DiagD=F ESCF= -1.337702 Diff= 0.112D-06 RMSDP= 0.992D-07. Energy= -0.049160609046 NIter= 18. Dipole moment= -2.062514 -0.023177 -0.703384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004985257 -0.002372081 -0.001746474 2 6 -0.003506839 -0.004150344 0.002101610 3 1 -0.000373929 0.000673437 0.000826203 4 1 0.000305603 0.000595454 0.001149936 5 6 0.014330412 -0.006812582 0.005249248 6 8 -0.017844885 0.013761232 -0.004442325 7 6 -0.000914260 0.000760870 0.000354112 8 8 -0.000018368 -0.000033466 0.000396178 9 8 0.003558842 -0.000792618 0.000466497 10 6 0.004392743 -0.003947728 0.001420427 11 6 -0.006166068 -0.001105257 0.001610666 12 1 -0.000143784 -0.000197723 -0.000201829 13 1 0.000003511 -0.000169613 -0.000135522 14 6 0.002965551 0.003645059 -0.000012455 15 6 0.002736319 -0.002238877 -0.000396979 16 1 0.000217847 -0.000109623 -0.000077037 17 1 0.001953538 0.000244431 -0.000348695 18 1 -0.000286708 0.000013103 -0.000326425 19 6 -0.000834614 0.004409125 -0.000163149 20 6 -0.002532264 -0.000107971 -0.000295691 21 1 -0.002614416 -0.001909412 -0.004864689 22 1 -0.000267036 -0.000055090 -0.000157541 23 1 0.000053548 -0.000100325 -0.000406066 ------------------------------------------------------------------- Cartesian Forces: Max 0.017844885 RMS 0.003940811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018820235 RMS 0.001929779 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.18292 -0.00179 0.00267 0.00758 0.01062 Eigenvalues --- 0.01094 0.01202 0.01268 0.01398 0.01806 Eigenvalues --- 0.02050 0.02224 0.02351 0.02491 0.02769 Eigenvalues --- 0.02863 0.03055 0.03126 0.03438 0.03540 Eigenvalues --- 0.03602 0.04053 0.04317 0.04469 0.04572 Eigenvalues --- 0.05092 0.06009 0.06587 0.07907 0.09237 Eigenvalues --- 0.10422 0.10723 0.11168 0.11353 0.11855 Eigenvalues --- 0.12525 0.14172 0.16034 0.16330 0.19156 Eigenvalues --- 0.23873 0.26654 0.28627 0.29067 0.31467 Eigenvalues --- 0.32422 0.33674 0.34617 0.35393 0.35854 Eigenvalues --- 0.36165 0.36499 0.37311 0.39127 0.41727 Eigenvalues --- 0.43719 0.48466 0.49526 0.69309 0.71784 Eigenvalues --- 0.77550 0.92826 1.047441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15576 -0.00710 -0.02218 -0.00049 -0.04842 R6 R7 R8 R9 R10 1 0.15885 0.01510 0.01274 0.05212 -0.00474 R11 R12 R13 R14 R15 1 -0.00648 -0.00168 0.05411 -0.04221 0.19102 R16 R17 R18 R19 R20 1 -0.00294 -0.14274 -0.00363 -0.14692 -0.01740 R21 R22 R23 R24 R25 1 -0.00710 0.03853 0.00617 0.00614 -0.00087 R26 R27 R28 A1 A2 1 0.00074 0.08744 0.00794 0.03831 0.03216 A3 A4 A5 A6 A7 1 -0.01261 0.00652 0.03272 0.02603 0.00390 A8 A9 A10 A11 A12 1 -0.05797 0.01409 -0.02520 0.01218 -0.00403 A13 A14 A15 A16 A17 1 -0.01584 -0.03249 0.09683 0.04842 -0.04308 A18 A19 A20 A21 A22 1 -0.00713 -0.02845 0.00413 0.02444 -0.02725 A23 A24 A25 A26 A27 1 -0.00230 0.03049 0.03715 0.00665 -0.00405 A28 A29 A30 A31 A32 1 0.13563 -0.10488 0.02532 -0.02913 -0.05877 A33 A34 A35 A36 A37 1 0.02834 0.25263 0.20293 0.04130 -0.00505 A38 A39 A40 A41 A42 1 -0.01244 -0.00333 -0.00512 0.01095 0.20740 A43 A44 A45 A46 A47 1 -0.11279 -0.10308 -0.02376 0.25174 0.21873 A48 D1 D2 D3 D4 1 0.20055 -0.00118 0.08862 0.06271 -0.11245 D5 D6 D7 D8 D9 1 -0.02265 -0.04856 0.03335 0.05620 0.07007 D10 D11 D12 D13 D14 1 -0.08653 -0.06368 -0.04981 0.02326 -0.01779 D15 D16 D17 D18 D19 1 0.10747 0.06641 -0.02775 -0.02008 0.01261 D20 D21 D22 D23 D24 1 0.02028 0.05301 0.02074 -0.01370 -0.02343 D25 D26 D27 D28 D29 1 -0.06728 -0.04942 0.02031 -0.08505 -0.05065 D30 D31 D32 D33 D34 1 -0.02139 -0.03067 -0.01809 -0.02737 -0.08679 D35 D36 D37 D38 D39 1 -0.02054 -0.08888 -0.02263 0.11081 0.00484 D40 D41 D42 D43 D44 1 0.10726 0.00129 -0.02215 -0.04483 -0.06624 D45 D46 D47 D48 D49 1 0.08106 0.05838 0.03697 -0.17805 -0.07637 D50 D51 D52 D53 D54 1 -0.10717 -0.00549 -0.09339 0.00829 -0.03728 D55 D56 D57 D58 D59 1 0.22282 0.10207 -0.18713 0.07297 -0.04778 D60 D61 D62 D63 D64 1 -0.13427 0.12583 0.00508 0.11374 -0.02929 D65 D66 D67 D68 D69 1 0.04486 0.04953 -0.09350 -0.01935 0.04458 D70 D71 D72 D73 D74 1 0.04219 -0.04431 0.17344 0.17105 0.08456 D75 D76 D77 1 0.09137 0.08898 0.00249 RFO step: Lambda0=1.505171365D-04 Lambda=-4.47439965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.01701738 RMS(Int)= 0.00023151 Iteration 2 RMS(Cart)= 0.00024601 RMS(Int)= 0.00008161 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66621 0.00382 0.00000 0.00174 0.00178 2.66798 R2 2.06494 0.00009 0.00000 -0.00018 -0.00018 2.06476 R3 2.81490 -0.00018 0.00000 -0.00552 -0.00547 2.80943 R4 2.06456 0.00049 0.00000 -0.00016 -0.00016 2.06440 R5 2.80334 0.00302 0.00000 0.00915 0.00901 2.81236 R6 5.17419 0.00196 0.00000 0.09030 0.09031 5.26450 R7 2.28857 0.01882 0.00000 0.01565 0.01541 2.30398 R8 2.66524 0.00274 0.00000 -0.00144 -0.00140 2.66384 R9 4.20409 0.00016 0.00000 0.09573 0.09566 4.29975 R10 4.73109 0.00512 0.00000 0.10849 0.10867 4.83976 R11 2.30650 -0.00008 0.00000 -0.00295 -0.00294 2.30356 R12 2.66452 -0.00043 0.00000 0.00211 0.00213 2.66665 R13 4.58828 -0.00042 0.00000 0.07487 0.07502 4.66330 R14 5.05929 0.00037 0.00000 0.14029 0.14019 5.19948 R15 2.64112 -0.00331 0.00000 -0.00426 -0.00423 2.63689 R16 2.07737 0.00006 0.00000 0.00033 0.00033 2.07770 R17 2.63398 0.00347 0.00000 0.00394 0.00393 2.63791 R18 2.07717 0.00003 0.00000 0.00055 0.00055 2.07772 R19 2.63404 0.00397 0.00000 0.00300 0.00304 2.63708 R20 2.81572 0.00077 0.00000 -0.00204 -0.00203 2.81368 R21 2.08295 0.00022 0.00000 -0.00035 -0.00035 2.08259 R22 2.12104 0.00115 0.00000 0.00365 0.00360 2.12464 R23 2.12739 0.00018 0.00000 0.00000 0.00000 2.12740 R24 2.86513 0.00494 0.00000 0.02652 0.02642 2.89155 R25 2.81608 0.00044 0.00000 -0.00078 -0.00081 2.81527 R26 2.08381 0.00021 0.00000 0.00001 0.00001 2.08382 R27 2.12758 0.00032 0.00000 -0.00826 -0.00826 2.11932 R28 2.12424 0.00033 0.00000 0.00061 0.00061 2.12485 A1 2.20247 -0.00065 0.00000 -0.00485 -0.00488 2.19759 A2 1.86637 0.00033 0.00000 0.00180 0.00170 1.86807 A3 2.09732 0.00013 0.00000 0.00835 0.00841 2.10573 A4 2.19765 -0.00031 0.00000 -0.00446 -0.00455 2.19310 A5 1.86875 -0.00108 0.00000 -0.00150 -0.00156 1.86719 A6 1.70077 0.00099 0.00000 -0.00518 -0.00517 1.69560 A7 2.10300 0.00117 0.00000 0.01192 0.01199 2.11499 A8 2.27135 -0.00048 0.00000 -0.00196 -0.00213 2.26922 A9 2.36066 -0.00053 0.00000 -0.00774 -0.00770 2.35295 A10 1.90494 -0.00058 0.00000 -0.00290 -0.00293 1.90201 A11 2.01712 0.00109 0.00000 0.01072 0.01071 2.02783 A12 1.50674 0.00173 0.00000 -0.01042 -0.01036 1.49638 A13 2.35539 -0.00050 0.00000 0.00065 0.00072 2.35612 A14 1.90148 0.00084 0.00000 0.00055 0.00033 1.90181 A15 1.61735 -0.00058 0.00000 -0.00921 -0.00919 1.60816 A16 2.02631 -0.00034 0.00000 -0.00113 -0.00112 2.02518 A17 1.55607 0.00012 0.00000 -0.01801 -0.01801 1.53806 A18 1.88323 0.00049 0.00000 0.00201 0.00181 1.88504 A19 2.10173 -0.00029 0.00000 -0.00027 -0.00028 2.10144 A20 2.06056 0.00064 0.00000 0.00054 0.00047 2.06103 A21 2.10802 -0.00035 0.00000 -0.00251 -0.00252 2.10550 A22 2.10307 -0.00041 0.00000 -0.00215 -0.00217 2.10091 A23 2.05691 0.00080 0.00000 0.00499 0.00499 2.06190 A24 2.11100 -0.00038 0.00000 -0.00408 -0.00409 2.10691 A25 2.08466 -0.00065 0.00000 -0.00218 -0.00221 2.08245 A26 2.10189 0.00031 0.00000 -0.00019 -0.00018 2.10172 A27 2.02197 0.00017 0.00000 0.00133 0.00134 2.02331 A28 1.92735 -0.00113 0.00000 0.00709 0.00715 1.93450 A29 1.87113 0.00081 0.00000 0.00468 0.00467 1.87580 A30 1.97882 -0.00050 0.00000 -0.00459 -0.00465 1.97417 A31 1.85962 0.00004 0.00000 -0.00814 -0.00811 1.85151 A32 1.90658 0.00127 0.00000 0.00495 0.00489 1.91147 A33 1.91636 -0.00048 0.00000 -0.00443 -0.00440 1.91197 A34 1.83333 -0.00166 0.00000 -0.00352 -0.00362 1.82971 A35 2.17878 -0.00123 0.00000 -0.01112 -0.01112 2.16765 A36 2.10288 -0.00044 0.00000 -0.00904 -0.00917 2.09371 A37 2.09792 0.00022 0.00000 0.00199 0.00197 2.09989 A38 2.01666 0.00003 0.00000 0.00044 0.00041 2.01707 A39 1.98110 -0.00023 0.00000 0.00028 0.00024 1.98133 A40 1.89775 0.00102 0.00000 -0.01348 -0.01348 1.88427 A41 1.91688 -0.00007 0.00000 -0.00223 -0.00218 1.91470 A42 1.91305 -0.00097 0.00000 0.01671 0.01677 1.92982 A43 1.88374 0.00038 0.00000 -0.00655 -0.00660 1.87714 A44 1.86805 -0.00013 0.00000 0.00586 0.00580 1.87385 A45 0.98799 0.00376 0.00000 -0.01780 -0.01752 0.97047 A46 1.39447 -0.00284 0.00000 -0.01459 -0.01480 1.37967 A47 1.96613 -0.00239 0.00000 -0.02384 -0.02395 1.94219 A48 2.28037 0.00048 0.00000 -0.03466 -0.03458 2.24579 D1 -0.00379 -0.00007 0.00000 0.01059 0.01060 0.00681 D2 2.63838 -0.00020 0.00000 0.02639 0.02637 2.66475 D3 -2.68846 -0.00036 0.00000 0.03259 0.03246 -2.65601 D4 -2.63736 0.00023 0.00000 -0.00292 -0.00285 -2.64021 D5 0.00481 0.00009 0.00000 0.01288 0.01292 0.01773 D6 0.96115 -0.00007 0.00000 0.01908 0.01901 0.98016 D7 -3.14023 -0.00012 0.00000 -0.04848 -0.04853 3.09442 D8 -0.00356 -0.00022 0.00000 -0.02919 -0.02921 -0.03277 D9 -1.57477 -0.00019 0.00000 -0.00699 -0.00701 -1.58178 D10 0.47271 0.00043 0.00000 -0.05656 -0.05663 0.41608 D11 -2.67381 0.00033 0.00000 -0.03727 -0.03731 -2.71112 D12 2.03817 0.00036 0.00000 -0.01508 -0.01511 2.02306 D13 3.10147 -0.00067 0.00000 0.01069 0.01062 3.11209 D14 -0.00456 0.00007 0.00000 0.00746 0.00742 0.00286 D15 -0.50702 -0.00126 0.00000 0.02012 0.02010 -0.48693 D16 2.67013 -0.00052 0.00000 0.01689 0.01690 2.68703 D17 -2.26499 -0.00034 0.00000 -0.00280 -0.00268 -2.26767 D18 1.30395 0.00002 0.00000 0.01205 0.01217 1.31612 D19 1.36294 -0.00075 0.00000 0.02169 0.02168 1.38461 D20 -1.35131 -0.00039 0.00000 0.03654 0.03652 -1.31479 D21 0.00230 -0.00020 0.00000 -0.02579 -0.02574 -0.02343 D22 -3.11154 0.00041 0.00000 -0.02795 -0.02791 -3.13945 D23 -1.60199 -0.00086 0.00000 -0.02442 -0.02438 -1.62638 D24 1.91035 -0.00265 0.00000 0.01083 0.01065 1.92100 D25 0.00071 0.00026 0.00000 0.03378 0.03382 0.03453 D26 3.13842 0.00018 0.00000 0.04898 0.04904 -3.09573 D27 1.61567 -0.00031 0.00000 0.01787 0.01792 1.63360 D28 0.09989 0.00154 0.00000 0.00299 0.00307 0.10296 D29 -1.80127 0.00069 0.00000 0.00324 0.00329 -1.79797 D30 -0.01041 -0.00001 0.00000 0.00303 0.00303 -0.00738 D31 -2.98639 -0.00008 0.00000 0.01173 0.01173 -2.97466 D32 2.96077 -0.00003 0.00000 -0.01187 -0.01189 2.94888 D33 -0.01521 -0.00010 0.00000 -0.00317 -0.00319 -0.01840 D34 0.58343 0.00054 0.00000 0.01804 0.01803 0.60145 D35 -2.95656 0.00000 0.00000 -0.00102 -0.00102 -2.95758 D36 -2.72922 0.00052 0.00000 0.00331 0.00330 -2.72592 D37 0.01398 -0.00001 0.00000 -0.01575 -0.01574 -0.00176 D38 -0.60691 -0.00037 0.00000 -0.00478 -0.00478 -0.61169 D39 2.95681 0.00004 0.00000 -0.00231 -0.00230 2.95451 D40 2.70108 -0.00044 0.00000 0.00376 0.00375 2.70483 D41 -0.01838 -0.00003 0.00000 0.00624 0.00623 -0.01215 D42 2.78459 0.00042 0.00000 0.00082 0.00078 2.78537 D43 -1.47938 0.00033 0.00000 -0.00251 -0.00247 -1.48185 D44 0.63850 -0.00003 0.00000 -0.00770 -0.00767 0.63083 D45 -0.76040 0.00007 0.00000 -0.00185 -0.00190 -0.76230 D46 1.25881 -0.00002 0.00000 -0.00518 -0.00515 1.25366 D47 -2.90649 -0.00038 0.00000 -0.01037 -0.01035 -2.91684 D48 -0.77108 0.00105 0.00000 -0.00298 -0.00304 -0.77412 D49 -0.41137 0.00022 0.00000 -0.01847 -0.01841 -0.42977 D50 -2.79749 0.00066 0.00000 -0.00760 -0.00766 -2.80515 D51 -2.43777 -0.00018 0.00000 -0.02310 -0.02302 -2.46080 D52 1.41656 0.00053 0.00000 -0.00042 -0.00050 1.41607 D53 1.77628 -0.00031 0.00000 -0.01592 -0.01586 1.76042 D54 -0.08945 -0.00001 0.00000 0.01988 0.01989 -0.06955 D55 2.04465 -0.00068 0.00000 0.03169 0.03171 2.07636 D56 -2.19978 -0.00029 0.00000 0.02972 0.02976 -2.17002 D57 -2.24695 0.00085 0.00000 0.01019 0.01022 -2.23673 D58 -0.11286 0.00019 0.00000 0.02200 0.02203 -0.09082 D59 1.92590 0.00057 0.00000 0.02003 0.02009 1.94599 D60 2.00285 0.00035 0.00000 0.01968 0.01969 2.02254 D61 -2.14624 -0.00032 0.00000 0.03148 0.03150 -2.11474 D62 -0.10749 0.00007 0.00000 0.02951 0.02956 -0.07793 D63 -0.50259 -0.00018 0.00000 -0.02568 -0.02564 -0.52824 D64 -2.62819 -0.00061 0.00000 -0.02072 -0.02070 -2.64889 D65 1.62627 -0.00015 0.00000 -0.03300 -0.03294 1.59334 D66 3.01974 0.00029 0.00000 -0.00793 -0.00794 3.01180 D67 0.89414 -0.00015 0.00000 -0.00298 -0.00300 0.89114 D68 -1.13458 0.00032 0.00000 -0.01526 -0.01523 -1.14981 D69 -1.50831 0.00075 0.00000 -0.00508 -0.00497 -1.51328 D70 -1.51259 0.00191 0.00000 -0.01283 -0.01255 -1.52514 D71 -1.98195 -0.00113 0.00000 -0.00052 -0.00065 -1.98261 D72 0.66651 0.00050 0.00000 -0.00273 -0.00276 0.66374 D73 0.66223 0.00166 0.00000 -0.01047 -0.01034 0.65189 D74 0.19286 -0.00138 0.00000 0.00184 0.00156 0.19442 D75 2.70513 0.00037 0.00000 0.00151 0.00161 2.70673 D76 2.70085 0.00153 0.00000 -0.00623 -0.00597 2.69487 D77 2.23148 -0.00151 0.00000 0.00608 0.00593 2.23741 Item Value Threshold Converged? Maximum Force 0.018820 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.094917 0.001800 NO RMS Displacement 0.017021 0.001200 NO Predicted change in Energy=-1.192894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607537 -3.447236 -0.444588 2 6 0 -0.760563 -3.099011 -0.462534 3 1 0 1.116119 -4.006850 0.344084 4 1 0 -1.489129 -3.339543 0.315120 5 6 0 -0.882735 -1.858582 -1.275709 6 8 0 -1.810857 -1.153546 -1.633477 7 6 0 1.331387 -2.409163 -1.224765 8 8 0 2.500389 -2.191781 -1.493316 9 8 0 0.396338 -1.483088 -1.734036 10 6 0 -1.391315 -5.600279 -1.077112 11 6 0 -0.041523 -5.952853 -1.047936 12 1 0 -2.109987 -6.094011 -0.407352 13 1 0 0.316944 -6.722944 -0.349850 14 6 0 0.860217 -5.164494 -1.763984 15 6 0 0.433051 -4.558045 -3.054985 16 1 0 1.946037 -5.296735 -1.629648 17 1 0 1.088761 -3.684982 -3.323103 18 1 0 0.594503 -5.328182 -3.860079 19 6 0 -1.758762 -4.465886 -1.802871 20 6 0 -1.031937 -4.116299 -3.055448 21 1 0 -1.059183 -3.008943 -3.230873 22 1 0 -2.777356 -4.053212 -1.712683 23 1 0 -1.574982 -4.604929 -3.910242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411836 0.000000 3 H 1.092625 2.235339 0.000000 4 H 2.232658 1.092433 2.689508 0.000000 5 C 2.331415 1.488235 3.351746 2.256479 0.000000 6 O 3.538799 2.501811 4.540846 2.946036 1.219214 7 C 1.486685 2.330911 2.249496 3.345470 2.282120 8 O 2.501776 3.538274 2.930311 4.528140 3.406450 9 O 2.359058 2.359310 3.347543 3.346708 1.409641 10 C 3.005178 2.651772 3.293333 2.656841 3.781322 11 C 2.657710 3.000688 2.657966 3.283729 4.185997 12 H 3.793645 3.285424 3.915182 2.914536 4.494335 13 H 3.289937 3.782408 2.915028 3.892491 5.094945 14 C 2.180282 2.930345 2.418590 3.629400 3.768998 15 C 2.842272 3.205354 3.510565 4.066587 3.490589 16 H 2.572275 3.676660 2.499638 4.406029 4.466332 17 H 2.928130 3.456329 3.681387 4.472304 3.378513 18 H 3.899193 4.283541 4.437679 5.072327 4.571578 19 C 2.912379 2.158993 3.617329 2.413967 2.800599 20 C 3.154696 2.798521 4.022803 3.488998 2.878718 21 H 3.276192 2.785854 4.302101 3.587229 2.275330 22 H 3.665074 2.557503 4.403588 2.506160 2.932053 23 H 4.256101 3.849384 5.069420 4.411605 3.868125 6 7 8 9 10 6 O 0.000000 7 C 3.408419 0.000000 8 O 4.436712 1.218991 0.000000 9 O 2.233925 1.411130 2.233208 0.000000 10 C 4.500999 4.197396 5.190034 4.536355 0.000000 11 C 5.148470 3.804457 4.561287 4.543265 1.395385 12 H 5.099123 5.107771 6.136960 5.413166 1.099472 13 H 6.098642 4.516999 5.158138 5.420181 2.169663 14 C 4.820723 2.846860 3.405943 3.710638 2.393971 15 C 4.318150 2.962162 3.508831 3.346881 2.885576 16 H 5.592878 2.979899 3.156998 4.117811 3.396374 17 H 4.203663 2.467712 2.751447 2.802306 3.855336 18 H 5.307646 4.001069 4.367034 4.398191 3.429638 19 C 3.317077 3.756772 4.838155 3.680527 1.395920 20 C 3.377369 3.442530 4.315246 3.274126 2.499033 21 H 2.561090 3.177897 4.044429 2.585980 3.385856 22 H 3.057524 4.452273 5.600681 4.083910 2.172206 23 H 4.141418 4.525501 5.317279 4.285775 3.008502 11 12 13 14 15 11 C 0.000000 12 H 2.169981 0.000000 13 H 1.099483 2.507759 0.000000 14 C 1.395482 3.395079 2.173404 0.000000 15 C 2.489770 3.979472 3.466702 1.488937 0.000000 16 H 2.172389 4.310567 2.515134 1.102062 2.205986 17 H 3.405461 4.953484 4.320318 2.161490 1.124313 18 H 2.950066 4.452200 3.787362 2.119201 1.125769 19 C 2.393723 2.172930 3.393249 2.710833 2.525931 20 C 2.895506 3.476485 3.991784 2.519293 1.530140 21 H 3.803610 4.312088 4.897736 3.237631 2.158104 22 H 3.396367 2.512794 4.308071 3.803882 3.516154 23 H 3.515848 3.843675 4.554313 3.293893 2.183085 16 17 18 19 20 16 H 0.000000 17 H 2.490072 0.000000 18 H 2.608152 1.797983 0.000000 19 C 3.800770 3.321039 3.242456 0.000000 20 C 3.506375 2.180603 2.182063 1.489777 0.000000 21 H 4.102348 2.253707 2.917096 2.156683 1.121496 22 H 4.885047 4.204272 4.195985 1.102709 2.203063 23 H 4.251738 2.878638 2.287417 2.119935 1.124425 21 22 23 21 H 0.000000 22 H 2.519427 0.000000 23 H 1.809631 2.565027 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 -0.293065 -0.717193 -1.096744 2 6 0 -0.284989 0.694503 -1.114906 3 1 0 0.076706 -1.370464 -1.890680 4 1 0 0.087750 1.318730 -1.930269 5 6 0 -1.408396 1.146772 -0.249889 6 8 0 -1.836987 2.231705 0.104674 7 6 0 -1.435215 -1.135176 -0.241750 8 8 0 -1.924151 -2.204088 0.081212 9 8 0 -2.067357 0.016160 0.274109 10 6 0 2.324365 0.687749 -0.642550 11 6 0 2.324474 -0.707623 -0.636502 12 1 0 2.945232 1.241120 -1.361677 13 1 0 2.940323 -1.266628 -1.355604 14 6 0 1.375446 -1.362405 0.149611 15 6 0 0.967544 -0.763360 1.450263 16 1 0 1.223153 -2.449420 0.050891 17 1 0 -0.026141 -1.170077 1.783809 18 1 0 1.715446 -1.093886 2.224053 19 6 0 1.360233 1.348233 0.120865 20 6 0 0.908616 0.765245 1.415316 21 1 0 -0.145045 1.075966 1.641158 22 1 0 1.212308 2.435453 0.011157 23 1 0 1.564142 1.188521 2.224918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231937 0.8839061 0.6762226 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 425.1715850528 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= 0.973D+00 DiagD=T ESCF= 230.110856 Diff= 0.226D+03 RMSDP= 0.188D+00. It= 2 PL= 0.154D+00 DiagD=T ESCF= 47.296777 Diff=-0.183D+03 RMSDP= 0.446D-01. It= 3 PL= 0.539D-01 DiagD=T ESCF= 8.086364 Diff=-0.392D+02 RMSDP= 0.260D-01. It= 4 PL= 0.354D-01 DiagD=F ESCF= -3.421025 Diff=-0.115D+02 RMSDP= 0.583D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.182247 Diff= 0.224D+01 RMSDP= 0.243D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.297151 Diff=-0.115D+00 RMSDP= 0.319D-02. It= 7 PL= 0.349D-02 DiagD=F ESCF= -1.422932 Diff=-0.126D+00 RMSDP= 0.290D-03. It= 8 PL= 0.152D-02 DiagD=F ESCF= -1.349996 Diff= 0.729D-01 RMSDP= 0.185D-03. It= 9 PL= 0.916D-03 DiagD=F ESCF= -1.350605 Diff=-0.609D-03 RMSDP= 0.269D-03. It= 10 PL= 0.206D-03 DiagD=F ESCF= -1.351430 Diff=-0.825D-03 RMSDP= 0.421D-04. It= 11 PL= 0.960D-04 DiagD=F ESCF= -1.351003 Diff= 0.427D-03 RMSDP= 0.265D-04. It= 12 PL= 0.701D-04 DiagD=F ESCF= -1.351015 Diff=-0.115D-04 RMSDP= 0.438D-04. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.351035 Diff=-0.206D-04 RMSDP= 0.838D-05. It= 14 PL= 0.144D-04 DiagD=F ESCF= -1.351026 Diff= 0.929D-05 RMSDP= 0.569D-05. It= 15 PL= 0.102D-04 DiagD=F ESCF= -1.351027 Diff=-0.496D-06 RMSDP= 0.121D-04. It= 16 PL= 0.331D-05 DiagD=F ESCF= -1.351028 Diff=-0.142D-05 RMSDP= 0.151D-05. It= 17 PL= 0.266D-05 DiagD=F ESCF= -1.351027 Diff= 0.818D-06 RMSDP= 0.914D-06. It= 18 PL= 0.163D-05 DiagD=F ESCF= -1.351027 Diff=-0.131D-07 RMSDP= 0.162D-05. It= 19 PL= 0.475D-06 DiagD=F ESCF= -1.351027 Diff=-0.273D-07 RMSDP= 0.312D-06. 4-point extrapolation. It= 20 PL= 0.517D-06 DiagD=F ESCF= -1.351027 Diff= 0.124D-07 RMSDP= 0.209D-06. It= 21 PL= 0.493D-06 DiagD=F ESCF= -1.351027 Diff= 0.664D-09 RMSDP= 0.128D-05. It= 22 PL= 0.465D-06 DiagD=F ESCF= -1.351027 Diff=-0.150D-07 RMSDP= 0.156D-06. It= 23 PL= 0.278D-06 DiagD=F ESCF= -1.351027 Diff= 0.134D-07 RMSDP= 0.148D-06. It= 24 PL= 0.202D-06 DiagD=F ESCF= -1.351027 Diff=-0.215D-09 RMSDP= 0.273D-06. It= 25 PL= 0.108D-06 DiagD=F ESCF= -1.351027 Diff=-0.811D-09 RMSDP= 0.463D-07. Energy= -0.049650310759 NIter= 26. Dipole moment= 2.060478 -0.023541 -0.713040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519284 -0.001506784 0.000206960 2 6 0.001532194 -0.002198688 0.000361775 3 1 0.000047161 0.000542834 0.000101809 4 1 -0.000149287 0.000936057 0.000130918 5 6 0.002434807 -0.001847163 0.001305964 6 8 -0.002146622 0.002979424 0.000369231 7 6 -0.003338047 -0.000173742 0.000185197 8 8 0.002664718 0.000103725 -0.001126088 9 8 0.000391801 0.000755327 0.000915736 10 6 -0.000413921 0.002581160 0.000549862 11 6 0.001581639 0.001295872 0.000548797 12 1 -0.000193609 -0.000397581 -0.000393746 13 1 0.000028839 -0.000280608 -0.000228810 14 6 -0.000091504 -0.000517490 -0.000462123 15 6 -0.004579832 0.000819421 -0.000203574 16 1 0.000000089 0.000331502 0.000343058 17 1 0.000204973 -0.000314494 0.001235825 18 1 -0.000683279 -0.000163120 0.000229739 19 6 -0.000129507 -0.000800762 -0.000935917 20 6 0.007045148 -0.003187493 0.000141652 21 1 -0.003593143 0.000603770 -0.003243674 22 1 0.000216372 0.000243986 0.000319604 23 1 0.000690292 0.000194847 -0.000352195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045148 RMS 0.001622690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004285684 RMS 0.000829068 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.18186 -0.00169 0.00264 0.00765 0.01057 Eigenvalues --- 0.01094 0.01201 0.01268 0.01399 0.01805 Eigenvalues --- 0.02047 0.02220 0.02350 0.02491 0.02767 Eigenvalues --- 0.02873 0.03061 0.03133 0.03444 0.03540 Eigenvalues --- 0.03653 0.04051 0.04332 0.04493 0.04546 Eigenvalues --- 0.05103 0.06010 0.06614 0.07895 0.09224 Eigenvalues --- 0.10437 0.10734 0.11135 0.11346 0.11812 Eigenvalues --- 0.12514 0.14160 0.16086 0.16296 0.19452 Eigenvalues --- 0.23865 0.26666 0.28623 0.29054 0.31468 Eigenvalues --- 0.32420 0.33661 0.34613 0.35393 0.35819 Eigenvalues --- 0.36164 0.36500 0.37310 0.39120 0.41720 Eigenvalues --- 0.43713 0.48465 0.49522 0.69326 0.71830 Eigenvalues --- 0.77703 0.93123 1.046731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15622 -0.00712 -0.02316 -0.00044 -0.04886 R6 R7 R8 R9 R10 1 0.16299 0.01572 0.01261 0.05493 -0.00236 R11 R12 R13 R14 R15 1 -0.00598 -0.00153 0.05365 -0.03879 0.19103 R16 R17 R18 R19 R20 1 -0.00294 -0.14263 -0.00364 -0.14690 -0.01734 R21 R22 R23 R24 R25 1 -0.00707 0.03927 0.00620 0.00548 -0.00094 R26 R27 R28 A1 A2 1 0.00077 0.08736 0.00800 0.03777 0.03238 A3 A4 A5 A6 A7 1 -0.01339 0.00447 0.03343 0.02662 0.00434 A8 A9 A10 A11 A12 1 -0.05783 0.01415 -0.02534 0.01216 -0.00423 A13 A14 A15 A16 A17 1 -0.01831 -0.03160 0.09552 0.04967 -0.04388 A18 A19 A20 A21 A22 1 -0.00641 -0.02867 0.00457 0.02425 -0.02735 A23 A24 A25 A26 A27 1 -0.00212 0.03046 0.03775 0.00652 -0.00409 A28 A29 A30 A31 A32 1 0.13596 -0.10476 0.02485 -0.02964 -0.05913 A33 A34 A35 A36 A37 1 0.02819 0.25252 0.20533 0.04213 -0.00497 A38 A39 A40 A41 A42 1 -0.01209 -0.00195 -0.00659 0.00957 0.20821 A43 A44 A45 A46 A47 1 -0.11333 -0.10242 -0.02342 0.24978 0.21707 A48 D1 D2 D3 D4 1 0.19949 -0.00123 0.08908 0.06273 -0.11280 D5 D6 D7 D8 D9 1 -0.02249 -0.04884 0.03377 0.05578 0.07039 D10 D11 D12 D13 D14 1 -0.08719 -0.06519 -0.05058 0.02309 -0.01719 D15 D16 D17 D18 D19 1 0.10801 0.06773 -0.02837 -0.02037 0.01168 D20 D21 D22 D23 D24 1 0.01968 0.05219 0.02016 -0.01486 -0.02210 D25 D26 D27 D28 D29 1 -0.06730 -0.04950 0.01941 -0.08711 -0.05216 D30 D31 D32 D33 D34 1 -0.02152 -0.03097 -0.01791 -0.02736 -0.08675 D35 D36 D37 D38 D39 1 -0.02083 -0.08899 -0.02307 0.11104 0.00486 D40 D41 D42 D43 D44 1 0.10759 0.00141 -0.02200 -0.04520 -0.06637 D45 D46 D47 D48 D49 1 0.08147 0.05828 0.03711 -0.17740 -0.07963 D50 D51 D52 D53 D54 1 -0.10579 -0.00802 -0.09203 0.00574 -0.03709 D55 D56 D57 D58 D59 1 0.22314 0.10244 -0.18737 0.07286 -0.04784 D60 D61 D62 D63 D64 1 -0.13414 0.12609 0.00538 0.11337 -0.03087 D65 D66 D67 D68 D69 1 0.04431 0.04959 -0.09465 -0.01947 0.04179 D70 D71 D72 D73 D74 1 0.03904 -0.03962 0.17116 0.16841 0.08975 D75 D76 D77 1 0.08887 0.08612 0.00747 RFO step: Lambda0=6.873191637D-05 Lambda=-2.81974804D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.218 Iteration 1 RMS(Cart)= 0.02058620 RMS(Int)= 0.00043125 Iteration 2 RMS(Cart)= 0.00050347 RMS(Int)= 0.00026275 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00026275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66798 -0.00147 0.00000 -0.00191 -0.00196 2.66603 R2 2.06476 -0.00018 0.00000 -0.00050 -0.00050 2.06426 R3 2.80943 0.00060 0.00000 0.00189 0.00196 2.81138 R4 2.06440 -0.00001 0.00000 0.00087 0.00087 2.06527 R5 2.81236 0.00054 0.00000 -0.00522 -0.00552 2.80684 R6 5.26450 0.00057 0.00000 0.11260 0.11279 5.37730 R7 2.30398 0.00293 0.00000 -0.01020 -0.01095 2.29303 R8 2.66384 -0.00017 0.00000 -0.00023 -0.00029 2.66355 R9 4.29975 0.00049 0.00000 0.10614 0.10668 4.40643 R10 4.83976 0.00180 0.00000 0.11053 0.11066 4.95042 R11 2.30356 0.00274 0.00000 0.00281 0.00284 2.30640 R12 2.66665 -0.00034 0.00000 -0.00065 -0.00073 2.66592 R13 4.66330 -0.00064 0.00000 0.05730 0.05701 4.72031 R14 5.19948 0.00016 0.00000 0.12578 0.12567 5.32516 R15 2.63689 0.00069 0.00000 0.00310 0.00312 2.64002 R16 2.07770 0.00007 0.00000 -0.00013 -0.00013 2.07757 R17 2.63791 -0.00130 0.00000 -0.00053 -0.00050 2.63741 R18 2.07772 0.00006 0.00000 -0.00009 -0.00009 2.07763 R19 2.63708 -0.00135 0.00000 -0.00345 -0.00346 2.63362 R20 2.81368 -0.00021 0.00000 -0.00040 -0.00040 2.81328 R21 2.08259 0.00000 0.00000 -0.00046 -0.00046 2.08214 R22 2.12464 -0.00079 0.00000 -0.00552 -0.00569 2.11896 R23 2.12740 -0.00015 0.00000 0.00092 0.00092 2.12831 R24 2.89155 -0.00429 0.00000 -0.02472 -0.02459 2.86696 R25 2.81527 -0.00058 0.00000 0.00087 0.00085 2.81612 R26 2.08382 -0.00008 0.00000 0.00005 0.00005 2.08386 R27 2.11932 0.00090 0.00000 0.00469 0.00498 2.12430 R28 2.12485 -0.00015 0.00000 0.00122 0.00122 2.12607 A1 2.19759 0.00015 0.00000 0.00891 0.00895 2.20654 A2 1.86807 -0.00009 0.00000 -0.00111 -0.00116 1.86691 A3 2.10573 -0.00009 0.00000 -0.00433 -0.00438 2.10135 A4 2.19310 -0.00003 0.00000 -0.00336 -0.00337 2.18972 A5 1.86719 0.00002 0.00000 0.00091 0.00077 1.86796 A6 1.69560 0.00006 0.00000 -0.00415 -0.00386 1.69174 A7 2.11499 -0.00008 0.00000 0.00141 0.00152 2.11651 A8 2.26922 0.00004 0.00000 0.00574 0.00549 2.27471 A9 2.35295 0.00021 0.00000 0.00411 0.00426 2.35722 A10 1.90201 0.00029 0.00000 0.00142 0.00160 1.90361 A11 2.02783 -0.00049 0.00000 -0.00519 -0.00560 2.02223 A12 1.49638 0.00003 0.00000 -0.01600 -0.01547 1.48091 A13 2.35612 0.00008 0.00000 -0.00095 -0.00091 2.35520 A14 1.90181 0.00038 0.00000 -0.00062 -0.00072 1.90109 A15 1.60816 -0.00056 0.00000 -0.01206 -0.01214 1.59602 A16 2.02518 -0.00046 0.00000 0.00136 0.00128 2.02647 A17 1.53806 0.00078 0.00000 -0.01352 -0.01368 1.52438 A18 1.88504 -0.00059 0.00000 -0.00159 -0.00187 1.88317 A19 2.10144 0.00014 0.00000 -0.00001 -0.00003 2.10142 A20 2.06103 -0.00013 0.00000 -0.00154 -0.00149 2.05954 A21 2.10550 0.00009 0.00000 0.00203 0.00199 2.10749 A22 2.10091 0.00039 0.00000 0.00042 0.00041 2.10132 A23 2.06190 -0.00057 0.00000 -0.00252 -0.00250 2.05940 A24 2.10691 0.00025 0.00000 0.00258 0.00257 2.10948 A25 2.08245 0.00012 0.00000 0.00041 0.00035 2.08280 A26 2.10172 -0.00009 0.00000 0.00197 0.00196 2.10368 A27 2.02331 0.00020 0.00000 0.00171 0.00171 2.02503 A28 1.93450 -0.00194 0.00000 -0.00096 -0.00096 1.93354 A29 1.87580 0.00066 0.00000 -0.00127 -0.00121 1.87459 A30 1.97417 0.00079 0.00000 0.00779 0.00780 1.98198 A31 1.85151 0.00072 0.00000 -0.00067 -0.00074 1.85076 A32 1.91147 0.00065 0.00000 -0.00390 -0.00382 1.90765 A33 1.91197 -0.00088 0.00000 -0.00147 -0.00158 1.91039 A34 1.82971 -0.00181 0.00000 -0.00412 -0.00432 1.82540 A35 2.16765 -0.00101 0.00000 -0.00980 -0.00994 2.15772 A36 2.09371 0.00034 0.00000 -0.00226 -0.00230 2.09141 A37 2.09989 -0.00013 0.00000 -0.00022 -0.00024 2.09965 A38 2.01707 0.00001 0.00000 -0.00003 0.00001 2.01708 A39 1.98133 0.00014 0.00000 -0.00086 -0.00092 1.98041 A40 1.88427 0.00145 0.00000 0.00975 0.01016 1.89443 A41 1.91470 -0.00064 0.00000 -0.00365 -0.00390 1.91080 A42 1.92982 -0.00223 0.00000 0.00436 0.00413 1.93396 A43 1.87714 0.00089 0.00000 -0.00464 -0.00453 1.87261 A44 1.87385 0.00037 0.00000 -0.00545 -0.00553 1.86832 A45 0.97047 0.00053 0.00000 -0.02564 -0.02522 0.94525 A46 1.37967 -0.00249 0.00000 -0.03559 -0.03578 1.34390 A47 1.94219 -0.00243 0.00000 -0.05067 -0.05058 1.89161 A48 2.24579 -0.00138 0.00000 -0.05184 -0.05186 2.19393 D1 0.00681 -0.00009 0.00000 0.01483 0.01490 0.02171 D2 2.66475 -0.00027 0.00000 0.01330 0.01331 2.67806 D3 -2.65601 -0.00024 0.00000 0.01602 0.01607 -2.63994 D4 -2.64021 0.00002 0.00000 0.00956 0.00971 -2.63050 D5 0.01773 -0.00017 0.00000 0.00804 0.00811 0.02585 D6 0.98016 -0.00014 0.00000 0.01076 0.01088 0.99104 D7 3.09442 0.00046 0.00000 -0.04148 -0.04158 3.05284 D8 -0.03277 0.00022 0.00000 -0.02194 -0.02206 -0.05483 D9 -1.58178 -0.00043 0.00000 -0.00349 -0.00342 -1.58520 D10 0.41608 0.00047 0.00000 -0.05086 -0.05087 0.36521 D11 -2.71112 0.00023 0.00000 -0.03132 -0.03134 -2.74246 D12 2.02306 -0.00041 0.00000 -0.01287 -0.01271 2.01036 D13 3.11209 0.00003 0.00000 0.02200 0.02220 3.13429 D14 0.00286 0.00005 0.00000 0.00839 0.00838 0.01124 D15 -0.48693 -0.00013 0.00000 0.01896 0.01906 -0.46787 D16 2.68703 -0.00011 0.00000 0.00536 0.00524 2.69226 D17 -2.26767 -0.00013 0.00000 0.00275 0.00328 -2.26439 D18 1.31612 -0.00102 0.00000 -0.00067 -0.00092 1.31520 D19 1.38461 -0.00027 0.00000 0.00809 0.00852 1.39314 D20 -1.31479 -0.00116 0.00000 0.00467 0.00432 -1.31046 D21 -0.02343 0.00010 0.00000 -0.02217 -0.02223 -0.04566 D22 -3.13945 0.00010 0.00000 -0.03310 -0.03326 3.11048 D23 -1.62638 0.00018 0.00000 -0.02855 -0.02853 -1.65490 D24 1.92100 -0.00083 0.00000 0.00291 0.00228 1.92328 D25 0.03453 -0.00020 0.00000 0.02717 0.02724 0.06177 D26 -3.09573 -0.00039 0.00000 0.04256 0.04264 -3.05309 D27 1.63360 -0.00054 0.00000 0.00979 0.00973 1.64333 D28 0.10296 0.00089 0.00000 0.00487 0.00519 0.10815 D29 -1.79797 0.00048 0.00000 0.00561 0.00580 -1.79217 D30 -0.00738 -0.00005 0.00000 0.00019 0.00016 -0.00722 D31 -2.97466 -0.00054 0.00000 -0.00310 -0.00318 -2.97784 D32 2.94888 0.00058 0.00000 0.00327 0.00329 2.95217 D33 -0.01840 0.00010 0.00000 -0.00002 -0.00005 -0.01845 D34 0.60145 -0.00071 0.00000 0.00484 0.00473 0.60618 D35 -2.95758 -0.00011 0.00000 -0.00204 -0.00213 -2.95971 D36 -2.72592 -0.00007 0.00000 0.00770 0.00764 -2.71828 D37 -0.00176 0.00053 0.00000 0.00082 0.00078 -0.00099 D38 -0.61169 0.00081 0.00000 0.00665 0.00669 -0.60500 D39 2.95451 0.00015 0.00000 -0.00465 -0.00461 2.94990 D40 2.70483 0.00030 0.00000 0.00357 0.00357 2.70840 D41 -0.01215 -0.00035 0.00000 -0.00772 -0.00774 -0.01989 D42 2.78537 -0.00042 0.00000 -0.01332 -0.01325 2.77212 D43 -1.48185 -0.00021 0.00000 -0.01535 -0.01534 -1.49719 D44 0.63083 -0.00038 0.00000 -0.01321 -0.01327 0.61756 D45 -0.76230 0.00014 0.00000 -0.00244 -0.00237 -0.76467 D46 1.25366 0.00034 0.00000 -0.00447 -0.00446 1.24920 D47 -2.91684 0.00018 0.00000 -0.00233 -0.00238 -2.91923 D48 -0.77412 0.00056 0.00000 0.00069 0.00081 -0.77331 D49 -0.42977 0.00032 0.00000 -0.01228 -0.01222 -0.44199 D50 -2.80515 0.00036 0.00000 0.00306 0.00316 -2.80199 D51 -2.46080 0.00012 0.00000 -0.00991 -0.00987 -2.47067 D52 1.41607 0.00067 0.00000 0.00719 0.00739 1.42346 D53 1.76042 0.00042 0.00000 -0.00578 -0.00564 1.75477 D54 -0.06955 -0.00007 0.00000 0.01763 0.01757 -0.05198 D55 2.07636 -0.00176 0.00000 0.02974 0.02975 2.10611 D56 -2.17002 -0.00085 0.00000 0.02675 0.02673 -2.14329 D57 -2.23673 0.00140 0.00000 0.01623 0.01612 -2.22061 D58 -0.09082 -0.00029 0.00000 0.02835 0.02829 -0.06253 D59 1.94599 0.00062 0.00000 0.02536 0.02527 1.97126 D60 2.02254 0.00067 0.00000 0.02009 0.02005 2.04259 D61 -2.11474 -0.00103 0.00000 0.03220 0.03223 -2.08251 D62 -0.07793 -0.00011 0.00000 0.02922 0.02921 -0.04872 D63 -0.52824 0.00053 0.00000 -0.01495 -0.01479 -0.54303 D64 -2.64889 0.00020 0.00000 -0.03025 -0.03048 -2.67937 D65 1.59334 0.00044 0.00000 -0.02339 -0.02346 1.56987 D66 3.01180 0.00000 0.00000 -0.00838 -0.00822 3.00358 D67 0.89114 -0.00034 0.00000 -0.02368 -0.02391 0.86724 D68 -1.14981 -0.00009 0.00000 -0.01681 -0.01688 -1.16670 D69 -1.51328 -0.00034 0.00000 -0.00843 -0.00839 -1.52167 D70 -1.52514 0.00027 0.00000 -0.00968 -0.00924 -1.53438 D71 -1.98261 0.00100 0.00000 0.02517 0.02376 -1.95885 D72 0.66374 -0.00063 0.00000 -0.00001 0.00024 0.66398 D73 0.65189 -0.00002 0.00000 -0.00126 -0.00062 0.65127 D74 0.19442 0.00070 0.00000 0.03360 0.03238 0.22681 D75 2.70673 -0.00055 0.00000 -0.00637 -0.00616 2.70057 D76 2.69487 0.00005 0.00000 -0.00762 -0.00702 2.68786 D77 2.23741 0.00078 0.00000 0.02723 0.02598 2.26339 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.103663 0.001800 NO RMS Displacement 0.020796 0.001200 NO Predicted change in Energy=-6.653713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609825 -3.457198 -0.445018 2 6 0 -0.759027 -3.115974 -0.457993 3 1 0 1.128861 -4.027321 0.328808 4 1 0 -1.481900 -3.364641 0.323053 5 6 0 -0.890170 -1.874532 -1.262842 6 8 0 -1.813386 -1.162661 -1.599439 7 6 0 1.327087 -2.403933 -1.212792 8 8 0 2.498541 -2.156547 -1.449656 9 8 0 0.382923 -1.493888 -1.732952 10 6 0 -1.390530 -5.572730 -1.070568 11 6 0 -0.042240 -5.937477 -1.042509 12 1 0 -2.111160 -6.053465 -0.393611 13 1 0 0.312167 -6.703935 -0.338453 14 6 0 0.859625 -5.165452 -1.772497 15 6 0 0.427077 -4.564899 -3.064218 16 1 0 1.945385 -5.299032 -1.641002 17 1 0 1.079809 -3.694885 -3.336868 18 1 0 0.588772 -5.338707 -3.866419 19 6 0 -1.748873 -4.444352 -1.809626 20 6 0 -1.024696 -4.124475 -3.072175 21 1 0 -1.062485 -3.021461 -3.285729 22 1 0 -2.763616 -4.021540 -1.722749 23 1 0 -1.569035 -4.641490 -3.910131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410800 0.000000 3 H 1.092358 2.239136 0.000000 4 H 2.230204 1.092892 2.693557 0.000000 5 C 2.328874 1.485315 3.353258 2.255134 0.000000 6 O 3.531223 2.495997 4.536654 2.941865 1.213418 7 C 1.487719 2.329935 2.247491 3.342482 2.280132 8 O 2.503644 3.537745 2.922114 4.521713 3.405554 9 O 2.358992 2.358121 3.350457 3.347303 1.409490 10 C 2.977955 2.609540 3.270149 2.612697 3.736844 11 C 2.633243 2.969229 2.626915 3.249133 4.156327 12 H 3.761250 3.234387 3.889072 2.852955 4.439579 13 H 3.262094 3.746360 2.876888 3.848006 5.061941 14 C 2.177782 2.923750 2.404852 3.621738 3.761873 15 C 2.849668 3.209149 3.506297 4.069203 3.495450 16 H 2.570302 3.671389 2.482763 4.398370 4.462127 17 H 2.939417 3.464733 3.681046 4.479557 3.390588 18 H 3.904677 4.286545 4.428471 5.073095 4.578907 19 C 2.898290 2.138059 3.609455 2.405280 2.764113 20 C 3.165260 2.814534 4.026653 3.509124 2.890333 21 H 3.325075 2.845542 4.344955 3.649244 2.331783 22 H 3.651189 2.537329 4.400034 2.501923 2.886340 23 H 4.261102 3.860126 5.062060 4.422418 3.889094 6 7 8 9 10 6 O 0.000000 7 C 3.398944 0.000000 8 O 4.427523 1.220495 0.000000 9 O 2.225154 1.410742 2.234997 0.000000 10 C 4.461751 4.176955 5.190269 4.496760 0.000000 11 C 5.123084 3.793414 4.573485 4.516964 1.397038 12 H 5.046053 5.080520 6.127849 5.366939 1.099401 13 H 6.067436 4.503837 5.166598 5.393906 2.171358 14 C 4.816355 2.856183 3.441479 3.702593 2.392024 15 C 4.329027 2.984555 3.563416 3.347436 2.879941 16 H 5.589244 2.991196 3.196530 4.114470 3.395385 17 H 4.219170 2.497879 2.817951 2.811153 3.842524 18 H 5.324370 4.024891 4.428781 4.401896 3.433538 19 C 3.289048 3.739124 4.837784 3.640834 1.395655 20 C 3.400489 3.456654 4.349541 3.270306 2.497540 21 H 2.619649 3.223114 4.098798 2.614154 3.394631 22 H 3.015184 4.428381 5.589550 4.036068 2.171841 23 H 4.183450 4.546408 5.364145 4.296237 2.993691 11 12 13 14 15 11 C 0.000000 12 H 2.171393 0.000000 13 H 1.099434 2.509715 0.000000 14 C 1.393652 3.393443 2.173275 0.000000 15 C 2.488281 3.973741 3.466767 1.488726 0.000000 16 H 2.171741 4.310534 2.517496 1.101821 2.206752 17 H 3.398867 4.940439 4.316729 2.158310 1.121303 18 H 2.954856 4.456557 3.793007 2.118463 1.126255 19 C 2.393843 2.173843 3.393811 2.706589 2.514615 20 C 2.893396 3.475070 3.989242 2.514649 1.517129 21 H 3.817864 4.319387 4.912913 3.252856 2.156400 22 H 3.396973 2.514165 4.309519 3.799853 3.503612 23 H 3.497705 3.827986 4.533153 3.277560 2.169308 16 17 18 19 20 16 H 0.000000 17 H 2.489673 0.000000 18 H 2.606617 1.795465 0.000000 19 C 3.795583 3.300849 3.239575 0.000000 20 C 3.499889 2.164151 2.169899 1.490229 0.000000 21 H 4.115791 2.246228 2.904045 2.162088 1.124132 22 H 4.879893 4.181387 4.191509 1.102733 2.203494 23 H 4.234673 2.870726 2.268072 2.117386 1.125069 21 22 23 21 H 0.000000 22 H 2.517322 0.000000 23 H 1.808581 2.568267 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 -0.297576 -0.723749 -1.086551 2 6 0 -0.276391 0.686653 -1.112538 3 1 0 0.068885 -1.392461 -1.868712 4 1 0 0.096583 1.300099 -1.936544 5 6 0 -1.387404 1.154361 -0.244748 6 8 0 -1.816207 2.238348 0.092124 7 6 0 -1.446118 -1.124969 -0.230290 8 8 0 -1.968229 -2.186508 0.069949 9 8 0 -2.048643 0.035157 0.300053 10 6 0 2.295008 0.680382 -0.668055 11 6 0 2.300769 -0.716617 -0.659328 12 1 0 2.898121 1.234678 -1.401330 13 1 0 2.903244 -1.275006 -1.390068 14 6 0 1.373896 -1.369564 0.151124 15 6 0 0.990115 -0.762788 1.455286 16 1 0 1.216883 -2.456211 0.058630 17 1 0 0.002200 -1.162024 1.804508 18 1 0 1.748101 -1.096875 2.218368 19 6 0 1.346730 1.336685 0.118004 20 6 0 0.936450 0.753116 1.426400 21 1 0 -0.103817 1.079289 1.700497 22 1 0 1.192230 2.423398 0.012142 23 1 0 1.629341 1.168069 2.209659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227322 0.8857875 0.6796994 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 425.5960108925 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= 12.587708 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= -0.361418 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.253338 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.401D-02 DiagD=F ESCF= -1.389884 Diff=-0.137D+00 RMSDP= 0.294D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.351468 Diff= 0.384D-01 RMSDP= 0.118D-03. It= 6 PL= 0.674D-03 DiagD=F ESCF= -1.351830 Diff=-0.361D-03 RMSDP= 0.112D-03. It= 7 PL= 0.124D-03 DiagD=F ESCF= -1.352036 Diff=-0.206D-03 RMSDP= 0.886D-05. It= 8 PL= 0.655D-04 DiagD=F ESCF= -1.351939 Diff= 0.971D-04 RMSDP= 0.489D-05. It= 9 PL= 0.360D-04 DiagD=F ESCF= -1.351939 Diff=-0.465D-06 RMSDP= 0.735D-05. It= 10 PL= 0.109D-04 DiagD=F ESCF= -1.351940 Diff=-0.676D-06 RMSDP= 0.916D-06. It= 11 PL= 0.630D-05 DiagD=F ESCF= -1.351939 Diff= 0.343D-06 RMSDP= 0.627D-06. It= 12 PL= 0.382D-05 DiagD=F ESCF= -1.351939 Diff=-0.705D-08 RMSDP= 0.128D-05. It= 13 PL= 0.443D-06 DiagD=F ESCF= -1.351939 Diff=-0.177D-07 RMSDP= 0.110D-06. It= 14 PL= 0.297D-06 DiagD=F ESCF= -1.351939 Diff= 0.106D-07 RMSDP= 0.802D-07. Energy= -0.049683830413 NIter= 15. Dipole moment= 2.085010 -0.021733 -0.683577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002924619 -0.001769314 -0.001434915 2 6 -0.000922921 -0.003132394 0.000531187 3 1 -0.000321589 0.001246709 0.001151506 4 1 -0.000104129 0.001487187 0.000562382 5 6 0.010474269 -0.005681061 0.003529530 6 8 -0.013030821 0.009773487 -0.003580850 7 6 -0.000624014 0.000251123 0.000233334 8 8 -0.000522295 -0.001031671 -0.001213685 9 8 0.002726370 0.000454566 0.001100414 10 6 0.002192422 -0.001875855 0.000957474 11 6 -0.003047150 -0.001068393 0.001216448 12 1 -0.000164497 -0.000287515 -0.000369022 13 1 -0.000018607 -0.000196771 -0.000239127 14 6 0.001445944 0.001562586 -0.000323725 15 6 0.002765731 -0.001500282 -0.000909804 16 1 0.000155752 0.000084380 0.000071429 17 1 0.002339609 0.001303652 0.000966235 18 1 -0.000085509 -0.000524229 0.000160147 19 6 -0.001431064 0.000955288 -0.000614440 20 6 -0.001348830 -0.000294062 -0.000013103 21 1 -0.003151488 -0.000288800 -0.001307339 22 1 -0.000131314 0.000112255 0.000073851 23 1 -0.000120489 0.000419113 -0.000547931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013030821 RMS 0.002791728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013817894 RMS 0.001419411 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.18148 -0.00051 0.00271 0.00773 0.01055 Eigenvalues --- 0.01096 0.01202 0.01271 0.01394 0.01805 Eigenvalues --- 0.02063 0.02225 0.02346 0.02494 0.02772 Eigenvalues --- 0.02882 0.03064 0.03130 0.03441 0.03540 Eigenvalues --- 0.03684 0.04051 0.04327 0.04513 0.04543 Eigenvalues --- 0.05092 0.06014 0.06748 0.07992 0.09184 Eigenvalues --- 0.10424 0.10758 0.11143 0.11369 0.11765 Eigenvalues --- 0.12488 0.14130 0.16093 0.16254 0.19719 Eigenvalues --- 0.23814 0.26622 0.28611 0.29035 0.31467 Eigenvalues --- 0.32419 0.33638 0.34601 0.35393 0.35770 Eigenvalues --- 0.36161 0.36500 0.37307 0.39103 0.41709 Eigenvalues --- 0.43698 0.48454 0.49525 0.69316 0.71856 Eigenvalues --- 0.77789 0.93274 1.045451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15421 -0.00713 -0.02339 -0.00024 -0.04860 R6 R7 R8 R9 R10 1 0.19124 0.01852 0.01266 0.08099 0.02835 R11 R12 R13 R14 R15 1 -0.00579 -0.00088 0.07156 -0.00414 0.18884 R16 R17 R18 R19 R20 1 -0.00292 -0.14105 -0.00362 -0.14572 -0.01757 R21 R22 R23 R24 R25 1 -0.00711 0.03992 0.00642 0.00548 -0.00036 R26 R27 R28 A1 A2 1 0.00085 0.08555 0.00842 0.03859 0.03193 A3 A4 A5 A6 A7 1 -0.01394 0.00321 0.03426 0.02451 0.00522 A8 A9 A10 A11 A12 1 -0.05516 0.01283 -0.02610 0.01384 -0.01023 A13 A14 A15 A16 A17 1 -0.02014 -0.03125 0.09265 0.05070 -0.04721 A18 A19 A20 A21 A22 1 -0.00499 -0.02842 0.00408 0.02429 -0.02721 A23 A24 A25 A26 A27 1 -0.00235 0.03042 0.03731 0.00637 -0.00445 A28 A29 A30 A31 A32 1 0.13582 -0.10486 0.02584 -0.03009 -0.05985 A33 A34 A35 A36 A37 1 0.02838 0.25057 0.20385 0.04171 -0.00493 A38 A39 A40 A41 A42 1 -0.01263 -0.00323 -0.00939 0.01030 0.21094 A43 A44 A45 A46 A47 1 -0.11518 -0.10211 -0.02793 0.23859 0.20356 A48 D1 D2 D3 D4 1 0.18621 0.00279 0.09375 0.06665 -0.11089 D5 D6 D7 D8 D9 1 -0.01993 -0.04703 0.02273 0.04933 0.06789 D10 D11 D12 D13 D14 1 -0.09930 -0.07271 -0.05414 0.02697 -0.01477 D15 D16 D17 D18 D19 1 0.11212 0.07038 -0.03069 -0.01639 0.01103 D20 D21 D22 D23 D24 1 0.02533 0.04584 0.01299 -0.02203 -0.01739 D25 D26 D27 D28 D29 1 -0.05977 -0.03761 0.02343 -0.08890 -0.05335 D30 D31 D32 D33 D34 1 -0.02091 -0.02969 -0.01853 -0.02731 -0.08223 D35 D36 D37 D38 D39 1 -0.02028 -0.08560 -0.02365 0.11018 0.00335 D40 D41 D42 D43 D44 1 0.10728 0.00045 -0.02355 -0.04750 -0.06878 D45 D46 D47 D48 D49 1 0.08054 0.05660 0.03531 -0.17643 -0.08520 D50 D51 D52 D53 D54 1 -0.10422 -0.01299 -0.09052 0.00071 -0.03168 D55 D56 D57 D58 D59 1 0.23146 0.10978 -0.18203 0.08111 -0.04057 D60 D61 D62 D63 D64 1 -0.12824 0.13490 0.01322 0.10656 -0.03816 D65 D66 D67 D68 D69 1 0.03750 0.04641 -0.09831 -0.02265 0.03875 D70 D71 D72 D73 D74 1 0.03270 -0.02862 0.17130 0.16524 0.10392 D75 D76 D77 1 0.08709 0.08103 0.01971 RFO step: Lambda0=1.310339778D-05 Lambda=-8.57138472D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02034454 RMS(Int)= 0.00030814 Iteration 2 RMS(Cart)= 0.00033164 RMS(Int)= 0.00009669 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66603 0.00209 0.00000 0.00515 0.00522 2.67125 R2 2.06426 0.00001 0.00000 0.00036 0.00036 2.06462 R3 2.81138 -0.00047 0.00000 -0.00533 -0.00532 2.80606 R4 2.06527 0.00013 0.00000 -0.00016 -0.00016 2.06511 R5 2.80684 0.00130 0.00000 0.00949 0.00950 2.81634 R6 5.37730 0.00114 0.00000 0.06335 0.06327 5.44056 R7 2.29303 0.01382 0.00000 0.01104 0.01086 2.30389 R8 2.66355 0.00211 0.00000 -0.00200 -0.00202 2.66153 R9 4.40643 -0.00007 0.00000 0.10348 0.10359 4.51002 R10 4.95042 0.00313 0.00000 0.11123 0.11135 5.06177 R11 2.30640 -0.00014 0.00000 0.00051 0.00065 2.30705 R12 2.66592 -0.00006 0.00000 0.00198 0.00192 2.66784 R13 4.72031 -0.00017 0.00000 0.06779 0.06778 4.78809 R14 5.32516 -0.00088 0.00000 0.15006 0.14997 5.47512 R15 2.64002 -0.00147 0.00000 -0.00673 -0.00671 2.63331 R16 2.07757 0.00001 0.00000 -0.00002 -0.00002 2.07755 R17 2.63741 0.00189 0.00000 0.00593 0.00590 2.64331 R18 2.07763 -0.00002 0.00000 0.00011 0.00011 2.07774 R19 2.63362 0.00250 0.00000 0.00615 0.00619 2.63981 R20 2.81328 0.00058 0.00000 -0.00096 -0.00092 2.81237 R21 2.08214 0.00015 0.00000 0.00020 0.00020 2.08234 R22 2.11896 0.00180 0.00000 0.00127 0.00122 2.12017 R23 2.12831 0.00023 0.00000 -0.00010 -0.00010 2.12821 R24 2.86696 0.00473 0.00000 0.02405 0.02401 2.89097 R25 2.81612 0.00069 0.00000 0.00004 -0.00001 2.81611 R26 2.08386 0.00017 0.00000 -0.00029 -0.00029 2.08358 R27 2.12430 0.00168 0.00000 -0.00736 -0.00732 2.11698 R28 2.12607 0.00027 0.00000 -0.00041 -0.00041 2.12566 A1 2.20654 -0.00043 0.00000 -0.01083 -0.01081 2.19573 A2 1.86691 0.00037 0.00000 0.00266 0.00265 1.86956 A3 2.10135 -0.00008 0.00000 0.00701 0.00701 2.10836 A4 2.18972 -0.00002 0.00000 0.00100 0.00096 2.19068 A5 1.86796 -0.00051 0.00000 -0.00466 -0.00483 1.86312 A6 1.69174 0.00095 0.00000 0.00417 0.00422 1.69595 A7 2.11651 0.00035 0.00000 0.00112 0.00135 2.11786 A8 2.27471 -0.00063 0.00000 -0.01180 -0.01187 2.26284 A9 2.35722 -0.00030 0.00000 -0.00768 -0.00756 2.34966 A10 1.90361 -0.00043 0.00000 -0.00083 -0.00084 1.90277 A11 2.02223 0.00072 0.00000 0.00859 0.00846 2.03069 A12 1.48091 0.00141 0.00000 0.01359 0.01355 1.49445 A13 2.35520 -0.00044 0.00000 -0.00144 -0.00149 2.35371 A14 1.90109 0.00041 0.00000 -0.00041 -0.00066 1.90042 A15 1.59602 0.00040 0.00000 -0.01362 -0.01365 1.58237 A16 2.02647 0.00003 0.00000 0.00147 0.00168 2.02815 A17 1.52438 -0.00008 0.00000 -0.02646 -0.02664 1.49774 A18 1.88317 0.00019 0.00000 0.00106 0.00093 1.88409 A19 2.10142 -0.00022 0.00000 0.00254 0.00261 2.10403 A20 2.05954 0.00051 0.00000 -0.00173 -0.00188 2.05766 A21 2.10749 -0.00028 0.00000 -0.00179 -0.00173 2.10577 A22 2.10132 -0.00026 0.00000 0.00102 0.00105 2.10236 A23 2.05940 0.00050 0.00000 0.00197 0.00190 2.06130 A24 2.10948 -0.00022 0.00000 -0.00301 -0.00297 2.10651 A25 2.08280 -0.00027 0.00000 -0.00400 -0.00406 2.07874 A26 2.10368 0.00006 0.00000 -0.00341 -0.00341 2.10027 A27 2.02503 0.00004 0.00000 0.00209 0.00205 2.02707 A28 1.93354 0.00002 0.00000 0.00348 0.00354 1.93708 A29 1.87459 -0.00012 0.00000 0.00314 0.00314 1.87773 A30 1.98198 -0.00056 0.00000 -0.00735 -0.00747 1.97451 A31 1.85076 -0.00018 0.00000 -0.00387 -0.00387 1.84689 A32 1.90765 0.00070 0.00000 0.00311 0.00311 1.91077 A33 1.91039 0.00015 0.00000 0.00166 0.00174 1.91213 A34 1.82540 0.00077 0.00000 -0.00313 -0.00327 1.82212 A35 2.15772 0.00072 0.00000 -0.02014 -0.02008 2.13764 A36 2.09141 -0.00019 0.00000 -0.01043 -0.01063 2.08078 A37 2.09965 0.00010 0.00000 0.00264 0.00269 2.10234 A38 2.01708 -0.00001 0.00000 0.00285 0.00290 2.01998 A39 1.98041 -0.00033 0.00000 -0.00147 -0.00163 1.97878 A40 1.89443 0.00024 0.00000 -0.01236 -0.01227 1.88216 A41 1.91080 0.00041 0.00000 0.00406 0.00415 1.91494 A42 1.93396 0.00066 0.00000 0.00484 0.00483 1.93878 A43 1.87261 -0.00030 0.00000 -0.00244 -0.00244 1.87017 A44 1.86832 -0.00070 0.00000 0.00828 0.00827 1.87659 A45 0.94525 0.00255 0.00000 -0.01404 -0.01385 0.93140 A46 1.34390 0.00049 0.00000 -0.00742 -0.00743 1.33646 A47 1.89161 0.00065 0.00000 -0.01178 -0.01187 1.87974 A48 2.19393 0.00254 0.00000 -0.01132 -0.01149 2.18244 D1 0.02171 -0.00010 0.00000 0.02002 0.01998 0.04169 D2 2.67806 -0.00041 0.00000 0.01485 0.01493 2.69299 D3 -2.63994 -0.00046 0.00000 0.03506 0.03507 -2.60487 D4 -2.63050 0.00017 0.00000 0.01964 0.01958 -2.61093 D5 0.02585 -0.00013 0.00000 0.01447 0.01453 0.04037 D6 0.99104 -0.00018 0.00000 0.03469 0.03466 1.02570 D7 3.05284 0.00032 0.00000 -0.04454 -0.04454 3.00830 D8 -0.05483 0.00027 0.00000 -0.02948 -0.02951 -0.08434 D9 -1.58520 0.00022 0.00000 0.00316 0.00333 -1.58187 D10 0.36521 0.00071 0.00000 -0.03897 -0.03900 0.32621 D11 -2.74246 0.00066 0.00000 -0.02391 -0.02397 -2.76643 D12 2.01036 0.00061 0.00000 0.00873 0.00886 2.01922 D13 3.13429 -0.00055 0.00000 0.01073 0.01069 -3.13820 D14 0.01124 -0.00008 0.00000 0.00511 0.00506 0.01630 D15 -0.46787 -0.00095 0.00000 0.00588 0.00587 -0.46200 D16 2.69226 -0.00048 0.00000 0.00026 0.00024 2.69251 D17 -2.26439 -0.00048 0.00000 0.00977 0.00977 -2.25462 D18 1.31520 -0.00023 0.00000 -0.00837 -0.00847 1.30673 D19 1.39314 -0.00116 0.00000 0.02008 0.02000 1.41313 D20 -1.31046 -0.00092 0.00000 0.00194 0.00176 -1.30871 D21 -0.04566 0.00027 0.00000 -0.02356 -0.02351 -0.06917 D22 3.11048 0.00065 0.00000 -0.02780 -0.02780 3.08268 D23 -1.65490 -0.00045 0.00000 -0.01421 -0.01414 -1.66904 D24 1.92328 -0.00192 0.00000 -0.01829 -0.01840 1.90488 D25 0.06177 -0.00033 0.00000 0.03265 0.03266 0.09443 D26 -3.05309 -0.00035 0.00000 0.04458 0.04459 -3.00849 D27 1.64333 0.00005 0.00000 0.00920 0.00911 1.65245 D28 0.10815 0.00029 0.00000 -0.02434 -0.02435 0.08380 D29 -1.79217 -0.00011 0.00000 -0.02419 -0.02450 -1.81667 D30 -0.00722 -0.00005 0.00000 0.00853 0.00852 0.00130 D31 -2.97784 -0.00018 0.00000 0.00896 0.00896 -2.96888 D32 2.95217 -0.00001 0.00000 0.00236 0.00233 2.95450 D33 -0.01845 -0.00014 0.00000 0.00279 0.00277 -0.01568 D34 0.60618 0.00045 0.00000 0.02532 0.02531 0.63149 D35 -2.95971 0.00015 0.00000 0.01270 0.01271 -2.94700 D36 -2.71828 0.00050 0.00000 0.01960 0.01958 -2.69869 D37 -0.00099 0.00020 0.00000 0.00698 0.00698 0.00599 D38 -0.60500 -0.00042 0.00000 -0.02019 -0.02021 -0.62521 D39 2.94990 0.00002 0.00000 -0.00606 -0.00611 2.94379 D40 2.70840 -0.00054 0.00000 -0.02017 -0.02018 2.68822 D41 -0.01989 -0.00010 0.00000 -0.00604 -0.00608 -0.02597 D42 2.77212 0.00071 0.00000 0.00460 0.00455 2.77667 D43 -1.49719 0.00044 0.00000 0.00361 0.00360 -1.49360 D44 0.61756 0.00019 0.00000 0.00327 0.00327 0.62083 D45 -0.76467 0.00030 0.00000 -0.01010 -0.01016 -0.77483 D46 1.24920 0.00003 0.00000 -0.01109 -0.01111 1.23809 D47 -2.91923 -0.00022 0.00000 -0.01144 -0.01144 -2.93067 D48 -0.77331 -0.00031 0.00000 0.02549 0.02560 -0.74771 D49 -0.44199 -0.00004 0.00000 0.02092 0.02072 -0.42128 D50 -2.80199 -0.00008 0.00000 0.02219 0.02228 -2.77970 D51 -2.47067 0.00019 0.00000 0.01762 0.01740 -2.45327 D52 1.42346 -0.00051 0.00000 0.02077 0.02077 1.44423 D53 1.75477 -0.00024 0.00000 0.01620 0.01589 1.77066 D54 -0.05198 -0.00020 0.00000 0.02202 0.02200 -0.02998 D55 2.10611 0.00060 0.00000 0.01805 0.01804 2.12414 D56 -2.14329 0.00012 0.00000 0.02323 0.02326 -2.12002 D57 -2.22061 -0.00036 0.00000 0.02039 0.02038 -2.20023 D58 -0.06253 0.00044 0.00000 0.01642 0.01642 -0.04611 D59 1.97126 -0.00004 0.00000 0.02160 0.02165 1.99291 D60 2.04259 -0.00062 0.00000 0.02235 0.02230 2.06489 D61 -2.08251 0.00018 0.00000 0.01838 0.01834 -2.06417 D62 -0.04872 -0.00030 0.00000 0.02357 0.02357 -0.02515 D63 -0.54303 -0.00001 0.00000 -0.03684 -0.03680 -0.57984 D64 -2.67937 -0.00059 0.00000 -0.02324 -0.02320 -2.70258 D65 1.56987 0.00008 0.00000 -0.03434 -0.03431 1.53557 D66 3.00358 0.00024 0.00000 -0.02494 -0.02493 2.97865 D67 0.86724 -0.00033 0.00000 -0.01134 -0.01133 0.85591 D68 -1.16670 0.00033 0.00000 -0.02244 -0.02244 -1.18913 D69 -1.52167 0.00093 0.00000 0.00370 0.00396 -1.51771 D70 -1.53438 0.00175 0.00000 0.01390 0.01409 -1.52029 D71 -1.95885 -0.00103 0.00000 0.03035 0.03023 -1.92862 D72 0.66398 0.00113 0.00000 -0.00355 -0.00343 0.66055 D73 0.65127 0.00195 0.00000 0.00665 0.00670 0.65797 D74 0.22681 -0.00083 0.00000 0.02310 0.02284 0.24964 D75 2.70057 0.00071 0.00000 0.00091 0.00111 2.70168 D76 2.68786 0.00153 0.00000 0.01111 0.01124 2.69909 D77 2.26339 -0.00125 0.00000 0.02756 0.02737 2.29076 Item Value Threshold Converged? Maximum Force 0.013818 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.122954 0.001800 NO RMS Displacement 0.020433 0.001200 NO Predicted change in Energy=-3.355602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611189 -3.455048 -0.446423 2 6 0 -0.758151 -3.104480 -0.459609 3 1 0 1.113143 -4.042686 0.325838 4 1 0 -1.482951 -3.346336 0.321672 5 6 0 -0.874098 -1.855887 -1.265027 6 8 0 -1.797807 -1.130826 -1.592760 7 6 0 1.340313 -2.397418 -1.191227 8 8 0 2.517006 -2.135792 -1.384592 9 8 0 0.402990 -1.492312 -1.734614 10 6 0 -1.388833 -5.580404 -1.072968 11 6 0 -0.042092 -5.937658 -1.051572 12 1 0 -2.106031 -6.063594 -0.394136 13 1 0 0.319017 -6.708542 -0.355714 14 6 0 0.858231 -5.153941 -1.777258 15 6 0 0.424970 -4.567195 -3.074514 16 1 0 1.944055 -5.283634 -1.641565 17 1 0 1.066768 -3.690140 -3.353150 18 1 0 0.599601 -5.341518 -3.873425 19 6 0 -1.753404 -4.445957 -1.805565 20 6 0 -1.045732 -4.146036 -3.082286 21 1 0 -1.088162 -3.051935 -3.319173 22 1 0 -2.764791 -4.018138 -1.706824 23 1 0 -1.592276 -4.691118 -3.900497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413564 0.000000 3 H 1.092550 2.235822 0.000000 4 H 2.233206 1.092808 2.687866 0.000000 5 C 2.330988 1.490344 3.355901 2.260476 0.000000 6 O 3.538271 2.502044 4.542420 2.944939 1.219164 7 C 1.484902 2.332113 2.249444 3.340677 2.280860 8 O 2.500546 3.538446 2.921069 4.514023 3.404737 9 O 2.356929 2.360714 3.354726 3.349998 1.408422 10 C 2.984927 2.627579 3.252864 2.635325 3.764819 11 C 2.637487 2.981620 2.612039 3.267541 4.171169 12 H 3.767032 3.252295 3.868529 2.878211 4.470001 13 H 3.267846 3.763024 2.863904 3.874322 5.079236 14 C 2.172185 2.923898 2.392255 3.626854 3.760386 15 C 2.859792 3.221341 3.508716 4.082246 3.508990 16 H 2.559028 3.667104 2.470029 4.399067 4.453451 17 H 2.951589 3.470721 3.696132 4.485931 3.389941 18 H 3.911936 4.301391 4.425438 5.090835 4.596210 19 C 2.901804 2.145154 3.594802 2.409864 2.788157 20 C 3.189142 2.836543 4.035683 3.523862 2.928595 21 H 3.361991 2.879022 4.371892 3.674000 2.386601 22 H 3.647318 2.533165 4.378436 2.491833 2.906069 23 H 4.279457 3.879806 5.059810 4.432505 3.937006 6 7 8 9 10 6 O 0.000000 7 C 3.407827 0.000000 8 O 4.435189 1.220837 0.000000 9 O 2.234794 1.411759 2.237330 0.000000 10 C 4.498465 4.194475 5.217091 4.512306 0.000000 11 C 5.145975 3.803136 4.595004 4.519486 1.393485 12 H 5.085656 5.094456 6.146633 5.384114 1.099390 13 H 6.092795 4.508538 5.176851 5.396062 2.168848 14 C 4.824317 2.859065 3.466258 3.690067 2.393155 15 C 4.352582 3.015386 3.625489 3.354210 2.884902 16 H 5.590146 2.982876 3.209862 4.093613 3.394042 17 H 4.225500 2.533746 2.897311 2.809041 3.847376 18 H 5.355271 4.050995 4.488586 4.407897 3.442891 19 C 3.322251 3.760984 4.873446 3.657743 1.398778 20 C 3.446128 3.510980 4.429035 3.310177 2.492486 21 H 2.678573 3.294546 4.192750 2.677085 3.395438 22 H 3.047071 4.443473 5.616444 4.051594 2.176168 23 H 4.247772 4.604485 5.453959 4.347930 2.971050 11 12 13 14 15 11 C 0.000000 12 H 2.169776 0.000000 13 H 1.099491 2.509640 0.000000 14 C 1.396930 3.395194 2.174471 0.000000 15 C 2.487692 3.978643 3.462437 1.488240 0.000000 16 H 2.172698 4.309016 2.514861 1.101929 2.207770 17 H 3.402671 4.945270 4.319086 2.160934 1.121948 18 H 2.954659 4.466239 3.784412 2.120375 1.126202 19 C 2.392126 2.175598 3.393565 2.706045 2.523934 20 C 2.888079 3.468056 3.982860 2.518739 1.529837 21 H 3.816238 4.319952 4.912537 3.253364 2.155328 22 H 3.395145 2.518135 4.309715 3.797539 3.513775 23 H 3.474667 3.800290 4.504279 3.275261 2.183320 16 17 18 19 20 16 H 0.000000 17 H 2.497675 0.000000 18 H 2.606167 1.793315 0.000000 19 C 3.794707 3.304488 3.258022 0.000000 20 C 3.508366 2.178042 2.182246 1.490224 0.000000 21 H 4.121794 2.247706 2.897918 2.162603 1.120256 22 H 4.876369 4.183159 4.214811 1.102581 2.205315 23 H 4.237864 2.893451 2.286499 2.115374 1.124853 21 22 23 21 H 0.000000 22 H 2.518790 0.000000 23 H 1.810798 2.576799 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 -0.314926 -0.732515 -1.067650 2 6 0 -0.285719 0.680035 -1.112515 3 1 0 0.055863 -1.404527 -1.845197 4 1 0 0.079147 1.281234 -1.948973 5 6 0 -1.391791 1.160516 -0.236805 6 8 0 -1.816708 2.257883 0.081927 7 6 0 -1.467485 -1.118982 -0.214899 8 8 0 -2.017438 -2.172724 0.063713 9 8 0 -2.044997 0.048601 0.329428 10 6 0 2.308608 0.642212 -0.697536 11 6 0 2.291210 -0.750727 -0.662608 12 1 0 2.911250 1.174951 -1.446982 13 1 0 2.881515 -1.333724 -1.384088 14 6 0 1.354682 -1.376625 0.163577 15 6 0 1.007206 -0.750269 1.468107 16 1 0 1.179336 -2.461592 0.083913 17 1 0 0.015202 -1.119850 1.839732 18 1 0 1.766582 -1.095948 2.224536 19 6 0 1.372806 1.328179 0.083683 20 6 0 0.995192 0.778647 1.416420 21 1 0 -0.026201 1.124291 1.720161 22 1 0 1.223702 2.412826 -0.046679 23 1 0 1.728052 1.189435 2.164393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195224 0.8752324 0.6731248 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 424.3563774878 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= 12.632670 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.352992 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= -1.249445 Diff=-0.896D+00 RMSDP= 0.240D-02. It= 4 PL= 0.405D-02 DiagD=F ESCF= -1.387043 Diff=-0.138D+00 RMSDP= 0.295D-03. It= 5 PL= 0.173D-02 DiagD=F ESCF= -1.348185 Diff= 0.389D-01 RMSDP= 0.118D-03. It= 6 PL= 0.752D-03 DiagD=F ESCF= -1.348544 Diff=-0.358D-03 RMSDP= 0.110D-03. It= 7 PL= 0.126D-03 DiagD=F ESCF= -1.348746 Diff=-0.202D-03 RMSDP= 0.901D-05. It= 8 PL= 0.844D-04 DiagD=F ESCF= -1.348651 Diff= 0.950D-04 RMSDP= 0.491D-05. It= 9 PL= 0.475D-04 DiagD=F ESCF= -1.348651 Diff=-0.470D-06 RMSDP= 0.749D-05. It= 10 PL= 0.150D-04 DiagD=F ESCF= -1.348652 Diff=-0.699D-06 RMSDP= 0.110D-05. It= 11 PL= 0.803D-05 DiagD=F ESCF= -1.348652 Diff= 0.338D-06 RMSDP= 0.790D-06. It= 12 PL= 0.593D-05 DiagD=F ESCF= -1.348652 Diff=-0.108D-07 RMSDP= 0.174D-05. It= 13 PL= 0.509D-06 DiagD=F ESCF= -1.348652 Diff=-0.317D-07 RMSDP= 0.151D-06. It= 14 PL= 0.425D-06 DiagD=F ESCF= -1.348652 Diff= 0.193D-07 RMSDP= 0.112D-06. It= 15 PL= 0.266D-06 DiagD=F ESCF= -1.348652 Diff=-0.164D-09 RMSDP= 0.234D-06. It= 16 PL= 0.872D-07 DiagD=F ESCF= -1.348652 Diff=-0.568D-09 RMSDP= 0.303D-07. Energy= -0.049563005782 NIter= 17. Dipole moment= 2.109615 -0.059992 -0.676183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150772 -0.004627290 -0.000806245 2 6 -0.000499881 -0.002135598 -0.004329893 3 1 0.000364241 0.002055068 0.001572177 4 1 0.000047731 0.001521694 0.000172509 5 6 0.001609225 -0.003336852 0.001976502 6 8 -0.001937597 0.002185678 -0.000846686 7 6 -0.000007698 0.000839638 -0.000263998 8 8 -0.001696881 -0.001291291 -0.001997689 9 8 0.001452350 0.001570605 0.001418852 10 6 0.000317351 0.001012476 0.001268392 11 6 -0.000581419 -0.001024870 0.000983620 12 1 -0.000181421 -0.000431556 -0.000444169 13 1 0.000050564 -0.000188766 -0.000143756 14 6 0.000695377 0.001491457 0.000167110 15 6 -0.004374844 0.000482770 -0.000636414 16 1 0.000147117 0.000072252 -0.000106125 17 1 0.001143133 0.001150299 0.001705699 18 1 -0.000875361 -0.000346877 0.000533153 19 6 0.000213990 0.001091119 0.000329725 20 6 0.007068531 -0.002340559 0.001010214 21 1 -0.003820983 0.001908386 -0.000973632 22 1 -0.000076018 -0.000197889 -0.000057711 23 1 0.000791723 0.000540107 -0.000531635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007068531 RMS 0.001747353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003958947 RMS 0.000863230 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.18143 -0.00240 0.00271 0.00773 0.01052 Eigenvalues --- 0.01126 0.01205 0.01277 0.01399 0.01807 Eigenvalues --- 0.02077 0.02243 0.02366 0.02512 0.02771 Eigenvalues --- 0.02906 0.03055 0.03128 0.03440 0.03540 Eigenvalues --- 0.03810 0.04064 0.04323 0.04525 0.04549 Eigenvalues --- 0.05146 0.06017 0.06749 0.08147 0.09174 Eigenvalues --- 0.10442 0.10800 0.11132 0.11383 0.11732 Eigenvalues --- 0.12480 0.14120 0.16149 0.16266 0.19958 Eigenvalues --- 0.23798 0.26606 0.28601 0.29023 0.31465 Eigenvalues --- 0.32425 0.33632 0.34594 0.35392 0.35724 Eigenvalues --- 0.36159 0.36500 0.37309 0.39101 0.41702 Eigenvalues --- 0.43699 0.48428 0.49508 0.69331 0.71858 Eigenvalues --- 0.77791 0.93241 1.043521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15475 -0.00720 -0.02327 -0.00021 -0.05082 R6 R7 R8 R9 R10 1 0.16210 0.01838 0.01273 0.03669 -0.01647 R11 R12 R13 R14 R15 1 -0.00548 -0.00025 0.04243 -0.06277 0.18912 R16 R17 R18 R19 R20 1 -0.00285 -0.14173 -0.00359 -0.14567 -0.01733 R21 R22 R23 R24 R25 1 -0.00706 0.04190 0.00641 0.00262 -0.00084 R26 R27 R28 A1 A2 1 0.00095 0.08518 0.00847 0.03960 0.03134 A3 A4 A5 A6 A7 1 -0.01420 0.00243 0.03617 0.02305 0.00537 A8 A9 A10 A11 A12 1 -0.05088 0.01311 -0.02618 0.01344 -0.01389 A13 A14 A15 A16 A17 1 -0.02159 -0.02994 0.09491 0.05082 -0.03573 A18 A19 A20 A21 A22 1 -0.00423 -0.02934 0.00548 0.02401 -0.02810 A23 A24 A25 A26 A27 1 -0.00120 0.03014 0.03905 0.00721 -0.00454 A28 A29 A30 A31 A32 1 0.13470 -0.10509 0.02584 -0.02940 -0.05919 A33 A34 A35 A36 A37 1 0.02842 0.25144 0.21110 0.04542 -0.00531 A38 A39 A40 A41 A42 1 -0.01325 0.00031 -0.00878 0.00929 0.20887 A43 A44 A45 A46 A47 1 -0.11438 -0.10243 -0.02030 0.24281 0.21172 A48 D1 D2 D3 D4 1 0.19611 -0.00550 0.08703 0.05275 -0.11791 D5 D6 D7 D8 D9 1 -0.02539 -0.05967 0.04263 0.06068 0.06557 D10 D11 D12 D13 D14 1 -0.08024 -0.06219 -0.05730 0.02099 -0.01641 D15 D16 D17 D18 D19 1 0.10727 0.06987 -0.03568 -0.01321 0.00148 D20 D21 D22 D23 D24 1 0.02394 0.05461 0.02484 -0.01474 -0.01278 D25 D26 D27 D28 D29 1 -0.07280 -0.05675 0.01785 -0.08535 -0.04882 D30 D31 D32 D33 D34 1 -0.02327 -0.03175 -0.01964 -0.02813 -0.08942 D35 D36 D37 D38 D39 1 -0.02311 -0.09181 -0.02550 0.11454 0.00579 D40 D41 D42 D43 D44 1 0.11200 0.00325 -0.02286 -0.04670 -0.06735 D45 D46 D47 D48 D49 1 0.08368 0.05985 0.03919 -0.18278 -0.09264 D50 D51 D52 D53 D54 1 -0.10981 -0.01967 -0.09692 -0.00679 -0.04006 D55 D56 D57 D58 D59 1 0.22097 0.09889 -0.18944 0.07159 -0.05049 D60 D61 D62 D63 D64 1 -0.13675 0.12427 0.00220 0.11820 -0.02618 D65 D66 D67 D68 D69 1 0.05086 0.05387 -0.09050 -0.01346 0.03749 D70 D71 D72 D73 D74 1 0.02811 -0.03780 0.16964 0.16025 0.09435 D75 D76 D77 1 0.08602 0.07663 0.01073 RFO step: Lambda0=1.754456001D-04 Lambda=-2.39728278D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.01859065 RMS(Int)= 0.00051956 Iteration 2 RMS(Cart)= 0.00043678 RMS(Int)= 0.00022276 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67125 0.00044 0.00000 -0.00044 -0.00036 2.67089 R2 2.06462 0.00017 0.00000 -0.00010 -0.00010 2.06452 R3 2.80606 0.00090 0.00000 -0.00131 -0.00130 2.80476 R4 2.06511 -0.00025 0.00000 -0.00082 -0.00082 2.06428 R5 2.81634 -0.00031 0.00000 0.00302 0.00306 2.81940 R6 5.44056 -0.00182 0.00000 -0.07031 -0.07036 5.37021 R7 2.30389 0.00314 0.00000 0.00986 0.00931 2.31320 R8 2.66153 0.00056 0.00000 0.00187 0.00176 2.66329 R9 4.51002 -0.00058 0.00000 -0.10384 -0.10348 4.40655 R10 5.06177 0.00054 0.00000 -0.09386 -0.09364 4.96813 R11 2.30705 -0.00081 0.00000 -0.00010 -0.00001 2.30703 R12 2.66784 -0.00058 0.00000 0.00085 0.00058 2.66841 R13 4.78809 -0.00136 0.00000 -0.05723 -0.05731 4.73077 R14 5.47512 -0.00117 0.00000 -0.13458 -0.13478 5.34034 R15 2.63331 -0.00018 0.00000 -0.00129 -0.00132 2.63198 R16 2.07755 0.00003 0.00000 0.00043 0.00043 2.07798 R17 2.64331 0.00034 0.00000 -0.00115 -0.00115 2.64216 R18 2.07774 0.00006 0.00000 0.00036 0.00036 2.07810 R19 2.63981 0.00096 0.00000 0.00066 0.00063 2.64044 R20 2.81237 0.00063 0.00000 -0.00035 -0.00033 2.81204 R21 2.08234 0.00012 0.00000 0.00027 0.00027 2.08261 R22 2.12017 0.00005 0.00000 0.00311 0.00296 2.12314 R23 2.12821 -0.00028 0.00000 -0.00100 -0.00100 2.12721 R24 2.89097 -0.00396 0.00000 0.01466 0.01486 2.90583 R25 2.81611 0.00076 0.00000 -0.00158 -0.00158 2.81454 R26 2.08358 -0.00001 0.00000 -0.00001 -0.00001 2.08356 R27 2.11698 0.00090 0.00000 -0.00458 -0.00431 2.11267 R28 2.12566 -0.00026 0.00000 -0.00104 -0.00104 2.12462 A1 2.19573 0.00066 0.00000 -0.00719 -0.00725 2.18848 A2 1.86956 -0.00071 0.00000 0.00045 0.00062 1.87018 A3 2.10836 -0.00023 0.00000 0.00707 0.00696 2.11532 A4 2.19068 -0.00014 0.00000 0.00464 0.00453 2.19521 A5 1.86312 0.00026 0.00000 0.00086 0.00052 1.86364 A6 1.69595 0.00065 0.00000 -0.02030 -0.01986 1.67609 A7 2.11786 -0.00049 0.00000 -0.00156 -0.00118 2.11668 A8 2.26284 -0.00027 0.00000 0.02113 0.02075 2.28359 A9 2.34966 0.00053 0.00000 -0.00472 -0.00443 2.34523 A10 1.90277 0.00025 0.00000 -0.00159 -0.00147 1.90130 A11 2.03069 -0.00078 0.00000 0.00615 0.00565 2.03634 A12 1.49445 0.00052 0.00000 -0.02014 -0.01961 1.47484 A13 2.35371 0.00036 0.00000 -0.00265 -0.00264 2.35108 A14 1.90042 0.00064 0.00000 0.00111 0.00098 1.90140 A15 1.58237 -0.00117 0.00000 0.01688 0.01693 1.59929 A16 2.02815 -0.00098 0.00000 0.00198 0.00204 2.03019 A17 1.49774 0.00080 0.00000 0.02264 0.02232 1.52006 A18 1.88409 -0.00040 0.00000 0.00092 0.00089 1.88498 A19 2.10403 0.00010 0.00000 -0.00100 -0.00100 2.10303 A20 2.05766 -0.00006 0.00000 0.00227 0.00229 2.05996 A21 2.10577 0.00008 0.00000 -0.00150 -0.00152 2.10424 A22 2.10236 0.00054 0.00000 -0.00190 -0.00189 2.10047 A23 2.06130 -0.00088 0.00000 0.00305 0.00304 2.06434 A24 2.10651 0.00038 0.00000 -0.00064 -0.00063 2.10588 A25 2.07874 0.00020 0.00000 0.00139 0.00139 2.08012 A26 2.10027 0.00002 0.00000 -0.00088 -0.00089 2.09938 A27 2.02707 -0.00018 0.00000 -0.00042 -0.00040 2.02667 A28 1.93708 -0.00143 0.00000 -0.00421 -0.00433 1.93275 A29 1.87773 0.00038 0.00000 0.00369 0.00377 1.88150 A30 1.97451 0.00076 0.00000 -0.00442 -0.00446 1.97005 A31 1.84689 0.00079 0.00000 0.00335 0.00325 1.85014 A32 1.91077 0.00028 0.00000 -0.00224 -0.00204 1.90872 A33 1.91213 -0.00078 0.00000 0.00463 0.00454 1.91667 A34 1.82212 -0.00201 0.00000 0.00180 0.00174 1.82387 A35 2.13764 -0.00151 0.00000 0.01346 0.01353 2.15117 A36 2.08078 0.00048 0.00000 0.00486 0.00482 2.08560 A37 2.10234 -0.00037 0.00000 0.00105 0.00097 2.10332 A38 2.01998 -0.00011 0.00000 -0.00014 -0.00014 2.01984 A39 1.97878 -0.00013 0.00000 0.00293 0.00274 1.98153 A40 1.88216 0.00169 0.00000 -0.00868 -0.00818 1.87397 A41 1.91494 -0.00064 0.00000 0.00712 0.00690 1.92184 A42 1.93878 -0.00185 0.00000 -0.01196 -0.01226 1.92653 A43 1.87017 0.00101 0.00000 0.00322 0.00335 1.87352 A44 1.87659 -0.00012 0.00000 0.00811 0.00804 1.88463 A45 0.93140 0.00081 0.00000 0.01694 0.01718 0.94858 A46 1.33646 -0.00327 0.00000 0.03475 0.03494 1.37140 A47 1.87974 -0.00312 0.00000 0.04291 0.04302 1.92276 A48 2.18244 -0.00194 0.00000 0.03334 0.03259 2.21503 D1 0.04169 -0.00035 0.00000 -0.00328 -0.00333 0.03836 D2 2.69299 -0.00123 0.00000 0.00403 0.00406 2.69705 D3 -2.60487 -0.00071 0.00000 -0.01782 -0.01772 -2.62259 D4 -2.61093 0.00037 0.00000 -0.00647 -0.00646 -2.61739 D5 0.04037 -0.00051 0.00000 0.00085 0.00093 0.04130 D6 1.02570 0.00001 0.00000 -0.02100 -0.02085 1.00485 D7 3.00830 0.00082 0.00000 0.02271 0.02257 3.03087 D8 -0.08434 0.00046 0.00000 0.01080 0.01071 -0.07363 D9 -1.58187 0.00003 0.00000 -0.01889 -0.01868 -1.60055 D10 0.32621 0.00119 0.00000 0.02441 0.02429 0.35050 D11 -2.76643 0.00083 0.00000 0.01249 0.01242 -2.75401 D12 2.01922 0.00039 0.00000 -0.01720 -0.01696 2.00226 D13 -3.13820 0.00007 0.00000 -0.02852 -0.02843 3.11655 D14 0.01630 0.00035 0.00000 -0.01229 -0.01233 0.00398 D15 -0.46200 -0.00066 0.00000 -0.01950 -0.01952 -0.48152 D16 2.69251 -0.00038 0.00000 -0.00327 -0.00342 2.68909 D17 -2.25462 0.00007 0.00000 -0.02197 -0.02176 -2.27637 D18 1.30673 -0.00083 0.00000 0.01237 0.01184 1.31857 D19 1.41313 -0.00040 0.00000 -0.02936 -0.02913 1.38400 D20 -1.30871 -0.00129 0.00000 0.00499 0.00447 -1.30424 D21 -0.06917 -0.00005 0.00000 0.01912 0.01908 -0.05009 D22 3.08268 0.00016 0.00000 0.03209 0.03204 3.11472 D23 -1.66904 0.00030 0.00000 0.01824 0.01824 -1.65080 D24 1.90488 -0.00070 0.00000 0.02590 0.02595 1.93083 D25 0.09443 -0.00024 0.00000 -0.01848 -0.01843 0.07600 D26 -3.00849 -0.00056 0.00000 -0.02775 -0.02770 -3.03619 D27 1.65245 -0.00126 0.00000 0.00709 0.00708 1.65953 D28 0.08380 0.00121 0.00000 0.01447 0.01468 0.09848 D29 -1.81667 0.00050 0.00000 0.01489 0.01469 -1.80197 D30 0.00130 -0.00020 0.00000 0.00040 0.00037 0.00168 D31 -2.96888 -0.00046 0.00000 -0.00288 -0.00296 -2.97184 D32 2.95450 0.00055 0.00000 -0.00116 -0.00112 2.95337 D33 -0.01568 0.00029 0.00000 -0.00444 -0.00446 -0.02014 D34 0.63149 -0.00049 0.00000 -0.01246 -0.01258 0.61891 D35 -2.94700 -0.00053 0.00000 0.00242 0.00231 -2.94469 D36 -2.69869 0.00026 0.00000 -0.01396 -0.01402 -2.71271 D37 0.00599 0.00022 0.00000 0.00092 0.00087 0.00687 D38 -0.62521 0.00031 0.00000 0.00523 0.00530 -0.61991 D39 2.94379 0.00026 0.00000 0.00507 0.00514 2.94893 D40 2.68822 0.00003 0.00000 0.00207 0.00208 2.69030 D41 -0.02597 -0.00002 0.00000 0.00192 0.00192 -0.02405 D42 2.77667 -0.00019 0.00000 -0.00120 -0.00106 2.77561 D43 -1.49360 0.00022 0.00000 0.00268 0.00269 -1.49091 D44 0.62083 -0.00003 0.00000 0.00826 0.00818 0.62901 D45 -0.77483 -0.00010 0.00000 -0.00119 -0.00104 -0.77587 D46 1.23809 0.00031 0.00000 0.00269 0.00270 1.24079 D47 -2.93067 0.00007 0.00000 0.00828 0.00819 -2.92247 D48 -0.74771 0.00084 0.00000 -0.01115 -0.01104 -0.75874 D49 -0.42128 -0.00012 0.00000 -0.00286 -0.00289 -0.42416 D50 -2.77970 0.00067 0.00000 -0.01529 -0.01515 -2.79486 D51 -2.45327 -0.00029 0.00000 -0.00700 -0.00700 -2.46028 D52 1.44423 0.00101 0.00000 -0.02144 -0.02125 1.42298 D53 1.77066 0.00005 0.00000 -0.01315 -0.01310 1.75757 D54 -0.02998 -0.00002 0.00000 -0.02362 -0.02365 -0.05363 D55 2.12414 -0.00125 0.00000 -0.04329 -0.04335 2.08079 D56 -2.12002 -0.00078 0.00000 -0.03466 -0.03468 -2.15470 D57 -2.20023 0.00108 0.00000 -0.01324 -0.01331 -2.21354 D58 -0.04611 -0.00014 0.00000 -0.03292 -0.03302 -0.07912 D59 1.99291 0.00033 0.00000 -0.02428 -0.02434 1.96857 D60 2.06489 0.00041 0.00000 -0.01860 -0.01862 2.04627 D61 -2.06417 -0.00082 0.00000 -0.03828 -0.03833 -2.10250 D62 -0.02515 -0.00034 0.00000 -0.02964 -0.02965 -0.05480 D63 -0.57984 0.00019 0.00000 0.02729 0.02744 -0.55239 D64 -2.70258 -0.00054 0.00000 0.04542 0.04514 -2.65743 D65 1.53557 0.00001 0.00000 0.04028 0.04021 1.57577 D66 2.97865 0.00030 0.00000 0.01288 0.01304 2.99169 D67 0.85591 -0.00044 0.00000 0.03101 0.03074 0.88666 D68 -1.18913 0.00012 0.00000 0.02587 0.02581 -1.16333 D69 -1.51771 -0.00044 0.00000 0.00059 0.00080 -1.51691 D70 -1.52029 0.00009 0.00000 -0.01459 -0.01446 -1.53475 D71 -1.92862 0.00077 0.00000 -0.04862 -0.04960 -1.97822 D72 0.66055 -0.00065 0.00000 -0.00963 -0.00923 0.65132 D73 0.65797 -0.00012 0.00000 -0.02482 -0.02449 0.63348 D74 0.24964 0.00055 0.00000 -0.05885 -0.05963 0.19001 D75 2.70168 -0.00053 0.00000 -0.00752 -0.00724 2.69444 D76 2.69909 0.00000 0.00000 -0.02271 -0.02250 2.67659 D77 2.29076 0.00068 0.00000 -0.05673 -0.05763 2.23313 Item Value Threshold Converged? Maximum Force 0.003959 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.103794 0.001800 NO RMS Displacement 0.018533 0.001200 NO Predicted change in Energy=-1.108089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607803 -3.454021 -0.447869 2 6 0 -0.760601 -3.100347 -0.444833 3 1 0 1.112040 -4.038211 0.325444 4 1 0 -1.479211 -3.335386 0.343603 5 6 0 -0.886376 -1.858772 -1.262530 6 8 0 -1.824041 -1.149423 -1.603126 7 6 0 1.329003 -2.406391 -1.212875 8 8 0 2.503855 -2.163940 -1.439517 9 8 0 0.388461 -1.495033 -1.740823 10 6 0 -1.388854 -5.583078 -1.076764 11 6 0 -0.042240 -5.937590 -1.048421 12 1 0 -2.107692 -6.067196 -0.399963 13 1 0 0.315079 -6.707266 -0.348975 14 6 0 0.862939 -5.157825 -1.772964 15 6 0 0.437162 -4.570811 -3.072377 16 1 0 1.947906 -5.291573 -1.633269 17 1 0 1.086336 -3.695351 -3.345197 18 1 0 0.607565 -5.344652 -3.871920 19 6 0 -1.754736 -4.450426 -1.810327 20 6 0 -1.036938 -4.133160 -3.076180 21 1 0 -1.057791 -3.032349 -3.270223 22 1 0 -2.767140 -4.024374 -1.714471 23 1 0 -1.589576 -4.643421 -3.911810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413374 0.000000 3 H 1.092496 2.231524 0.000000 4 H 2.235203 1.092372 2.684934 0.000000 5 C 2.332608 1.491964 3.356379 2.260865 0.000000 6 O 3.543960 2.505723 4.548082 2.947388 1.224091 7 C 1.484214 2.331933 2.253073 3.342413 2.282599 8 O 2.498537 3.538775 2.926624 4.518476 3.408536 9 O 2.357430 2.361561 3.355709 3.349617 1.409354 10 C 2.985805 2.637800 3.256881 2.660400 3.762639 11 C 2.636539 2.988363 2.612950 3.282390 4.170752 12 H 3.768938 3.258659 3.874231 2.900114 4.466147 13 H 3.267885 3.765122 2.865980 3.881844 5.077989 14 C 2.173458 2.938202 2.391424 3.645108 3.768873 15 C 2.857338 3.240508 3.504899 4.107029 3.518871 16 H 2.564693 3.681014 2.471062 4.413595 4.467072 17 H 2.946480 3.489602 3.686709 4.507644 3.406188 18 H 3.911344 4.318994 4.424834 5.114922 4.603492 19 C 2.903567 2.162311 3.598589 2.441033 2.787616 20 C 3.174023 2.840255 4.024695 3.539346 2.912874 21 H 3.304193 2.841790 4.318419 3.650913 2.331845 22 H 3.649633 2.547941 4.382862 2.523714 2.903680 23 H 4.271069 3.884354 5.061554 4.453277 3.907358 6 7 8 9 10 6 O 0.000000 7 C 3.416717 0.000000 8 O 4.448225 1.220830 0.000000 9 O 2.243563 1.412063 2.238999 0.000000 10 C 4.485949 4.182895 5.193773 4.506877 0.000000 11 C 5.138974 3.791664 4.569025 4.516773 1.392786 12 H 5.070754 5.086569 6.130452 5.378974 1.099617 13 H 6.085914 4.502431 5.159635 5.395368 2.167225 14 C 4.828664 2.846279 3.430327 3.693537 2.395017 15 C 4.356333 2.989622 3.567979 3.351987 2.888164 16 H 5.602312 2.980612 3.182563 4.105747 3.395385 17 H 4.241091 2.503418 2.825986 2.811129 3.851736 18 H 5.353511 4.027949 4.430511 4.405582 3.443172 19 C 3.308225 3.747596 4.847795 3.651366 1.398172 20 C 3.419372 3.471500 4.369635 3.282477 2.494749 21 H 2.629023 3.212676 4.097675 2.606540 3.380396 22 H 3.027734 4.432590 5.596446 4.044265 2.176212 23 H 4.194403 4.561432 5.386672 4.305597 2.993447 11 12 13 14 15 11 C 0.000000 12 H 2.168729 0.000000 13 H 1.099683 2.506413 0.000000 14 C 1.397263 3.396577 2.174548 0.000000 15 C 2.488837 3.982116 3.463563 1.488068 0.000000 16 H 2.172571 4.309351 2.513905 1.102070 2.207460 17 H 3.402426 4.949936 4.317849 2.158855 1.123515 18 H 2.957358 4.466450 3.788589 2.122672 1.125671 19 C 2.392656 2.174316 3.393083 2.711832 2.532130 20 C 2.890882 3.471188 3.986430 2.521477 1.537701 21 H 3.795810 4.307084 4.891163 3.232435 2.154273 22 H 3.395452 2.517125 4.308429 3.803367 3.522791 23 H 3.502587 3.824741 4.536624 3.294556 2.194900 16 17 18 19 20 16 H 0.000000 17 H 2.494179 0.000000 18 H 2.609768 1.796344 0.000000 19 C 3.801110 3.316271 3.260410 0.000000 20 C 3.511867 2.184569 2.192101 1.489388 0.000000 21 H 4.100966 2.245545 2.912420 2.151272 1.117976 22 H 4.883036 4.197237 4.217387 1.102574 2.204469 23 H 4.257421 2.894891 2.306674 2.116779 1.124301 21 22 23 21 H 0.000000 22 H 2.515224 0.000000 23 H 1.813831 2.568691 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 -0.299841 -0.722273 -1.083647 2 6 0 -0.297455 0.690499 -1.124818 3 1 0 0.084084 -1.378764 -1.867974 4 1 0 0.055792 1.304567 -1.956330 5 6 0 -1.408127 1.149030 -0.240446 6 8 0 -1.833731 2.244766 0.101053 7 6 0 -1.439848 -1.133307 -0.226718 8 8 0 -1.953673 -2.201693 0.064762 9 8 0 -2.046843 0.021484 0.313595 10 6 0 2.300931 0.684986 -0.670562 11 6 0 2.302671 -0.707770 -0.661679 12 1 0 2.902395 1.239071 -1.405673 13 1 0 2.907695 -1.267286 -1.389820 14 6 0 1.372223 -1.365740 0.146830 15 6 0 1.002102 -0.770298 1.459387 16 1 0 1.218941 -2.452480 0.046545 17 1 0 0.012501 -1.168560 1.812042 18 1 0 1.761444 -1.109972 2.217778 19 6 0 1.349985 1.345790 0.112972 20 6 0 0.950459 0.766162 1.425483 21 1 0 -0.093673 1.070817 1.684026 22 1 0 1.186595 2.430218 -0.000996 23 1 0 1.639606 1.193443 2.204303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147551 0.8821052 0.6760661 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 424.6067523248 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= 12.606595 Diff= 0.827D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.346808 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.240977 Diff=-0.894D+00 RMSDP= 0.240D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.378641 Diff=-0.138D+00 RMSDP= 0.311D-03. It= 5 PL= 0.174D-02 DiagD=F ESCF= -1.340052 Diff= 0.386D-01 RMSDP= 0.136D-03. It= 6 PL= 0.765D-03 DiagD=F ESCF= -1.340486 Diff=-0.434D-03 RMSDP= 0.147D-03. It= 7 PL= 0.926D-04 DiagD=F ESCF= -1.340796 Diff=-0.311D-03 RMSDP= 0.288D-04. It= 8 PL= 0.538D-04 DiagD=F ESCF= -1.340674 Diff= 0.123D-03 RMSDP= 0.216D-04. It= 9 PL= 0.393D-04 DiagD=F ESCF= -1.340681 Diff=-0.731D-05 RMSDP= 0.419D-04. It= 10 PL= 0.131D-04 DiagD=F ESCF= -1.340699 Diff=-0.180D-04 RMSDP= 0.627D-05. 4-point extrapolation. It= 11 PL= 0.126D-04 DiagD=F ESCF= -1.340690 Diff= 0.895D-05 RMSDP= 0.476D-05. It= 12 PL= 0.125D-04 DiagD=F ESCF= -1.340689 Diff= 0.452D-06 RMSDP= 0.562D-04. It= 13 PL= 0.307D-04 DiagD=F ESCF= -1.340714 Diff=-0.248D-04 RMSDP= 0.104D-04. It= 14 PL= 0.154D-04 DiagD=F ESCF= -1.340688 Diff= 0.259D-04 RMSDP= 0.789D-05. 3-point extrapolation. It= 15 PL= 0.132D-04 DiagD=F ESCF= -1.340689 Diff=-0.973D-06 RMSDP= 0.255D-04. It= 16 PL= 0.606D-04 DiagD=F ESCF= -1.340690 Diff=-0.271D-06 RMSDP= 0.873D-05. It= 17 PL= 0.137D-04 DiagD=F ESCF= -1.340689 Diff= 0.572D-06 RMSDP= 0.664D-05. It= 18 PL= 0.111D-04 DiagD=F ESCF= -1.340690 Diff=-0.689D-06 RMSDP= 0.229D-04. It= 19 PL= 0.208D-05 DiagD=F ESCF= -1.340694 Diff=-0.457D-05 RMSDP= 0.449D-06. It= 20 PL= 0.958D-06 DiagD=F ESCF= -1.340691 Diff= 0.363D-05 RMSDP= 0.359D-06. It= 21 PL= 0.436D-06 DiagD=F ESCF= -1.340691 Diff=-0.209D-08 RMSDP= 0.365D-06. It= 22 PL= 0.390D-06 DiagD=F ESCF= -1.340691 Diff=-0.168D-08 RMSDP= 0.165D-06. It= 23 PL= 0.308D-06 DiagD=F ESCF= -1.340691 Diff=-0.100D-09 RMSDP= 0.125D-06. 3-point extrapolation. It= 24 PL= 0.227D-06 DiagD=F ESCF= -1.340691 Diff=-0.231D-09 RMSDP= 0.333D-06. It= 25 PL= 0.905D-06 DiagD=F ESCF= -1.340691 Diff=-0.729D-10 RMSDP= 0.143D-06. It= 26 PL= 0.243D-06 DiagD=F ESCF= -1.340691 Diff= 0.238D-09 RMSDP= 0.108D-06. It= 27 PL= 0.186D-06 DiagD=F ESCF= -1.340691 Diff=-0.204D-09 RMSDP= 0.307D-06. It= 28 PL= 0.559D-07 DiagD=F ESCF= -1.340691 Diff=-0.881D-09 RMSDP= 0.168D-07. Energy= -0.049270441343 NIter= 29. Dipole moment= 2.080330 -0.039432 -0.694238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002400030 -0.002740068 0.001384925 2 6 0.001747273 -0.000436402 -0.005317264 3 1 0.000962131 0.001985950 0.001208541 4 1 -0.000184382 0.000488477 -0.000715239 5 6 -0.004681472 0.000574817 0.000197689 6 8 0.007266002 -0.003177108 0.002375181 7 6 0.000100833 0.000755153 -0.000186457 8 8 -0.001858274 -0.000513807 -0.001770346 9 8 -0.000300337 0.001648599 0.001458184 10 6 -0.002305533 0.003453978 0.000563321 11 6 0.002689393 -0.000813244 -0.000221532 12 1 -0.000135782 -0.000423829 -0.000451984 13 1 0.000156476 -0.000039947 -0.000077887 14 6 -0.001083191 -0.001113416 -0.000001638 15 6 -0.008730876 0.002347413 0.000081926 16 1 0.000045454 0.000327163 0.000051512 17 1 0.000259650 0.000232124 0.001264449 18 1 -0.001368787 -0.000113526 0.000717267 19 6 0.000435559 -0.001720301 0.001310071 20 6 0.011735033 -0.004109094 0.001762933 21 1 -0.004043039 0.003073419 -0.003313882 22 1 0.000089913 -0.000124748 0.000082505 23 1 0.001603986 0.000438396 -0.000402274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011735033 RMS 0.002620062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009268291 RMS 0.001246394 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 Eigenvalues --- -0.17258 0.00169 0.00361 0.00584 0.00906 Eigenvalues --- 0.01071 0.01215 0.01248 0.01369 0.01765 Eigenvalues --- 0.01848 0.02142 0.02402 0.02470 0.02775 Eigenvalues --- 0.02801 0.03053 0.03124 0.03444 0.03541 Eigenvalues --- 0.03584 0.04041 0.04325 0.04526 0.04680 Eigenvalues --- 0.05225 0.06068 0.06813 0.07871 0.09167 Eigenvalues --- 0.10443 0.10752 0.11132 0.11360 0.11849 Eigenvalues --- 0.12483 0.14146 0.16208 0.16253 0.21154 Eigenvalues --- 0.24394 0.26798 0.28617 0.29232 0.31469 Eigenvalues --- 0.32481 0.33644 0.34646 0.35396 0.35806 Eigenvalues --- 0.36169 0.36500 0.37319 0.39134 0.41760 Eigenvalues --- 0.43771 0.48517 0.49536 0.69342 0.72022 Eigenvalues --- 0.78232 0.97149 1.045521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15509 -0.00742 -0.02612 -0.00105 -0.04412 R6 R7 R8 R9 R10 1 0.17346 0.03583 0.01694 0.03328 -0.00285 R11 R12 R13 R14 R15 1 -0.00559 0.00074 0.04414 -0.07081 0.18838 R16 R17 R18 R19 R20 1 -0.00241 -0.14025 -0.00313 -0.14281 -0.01769 R21 R22 R23 R24 R25 1 -0.00689 0.04245 0.00585 0.02997 -0.00338 R26 R27 R28 A1 A2 1 0.00087 0.07817 0.00831 0.02799 0.03364 A3 A4 A5 A6 A7 1 -0.00271 0.00701 0.03428 0.00188 0.00551 A8 A9 A10 A11 A12 1 -0.03400 0.00697 -0.02823 0.02190 -0.03279 A13 A14 A15 A16 A17 1 -0.02578 -0.03016 0.10467 0.05521 -0.03511 A18 A19 A20 A21 A22 1 -0.00501 -0.03061 0.00790 0.02229 -0.03133 A23 A24 A25 A26 A27 1 0.00333 0.02989 0.03852 0.00647 -0.00310 A28 A29 A30 A31 A32 1 0.13513 -0.10060 0.01913 -0.02932 -0.06201 A33 A34 A35 A36 A37 1 0.03457 0.25004 0.20936 0.04242 -0.00195 A38 A39 A40 A41 A42 1 -0.01135 0.00275 -0.01495 0.01718 0.20200 A43 A44 A45 A46 A47 1 -0.11643 -0.09411 -0.02001 0.26757 0.23476 A48 D1 D2 D3 D4 1 0.20405 0.01253 0.11268 0.06689 -0.10808 D5 D6 D7 D8 D9 1 -0.00793 -0.05372 0.01665 0.04167 0.04338 D10 D11 D12 D13 D14 1 -0.10755 -0.08253 -0.08082 0.00256 -0.02679 D15 D16 D17 D18 D19 1 0.09720 0.06785 -0.05423 -0.01144 -0.01437 D20 D21 D22 D23 D24 1 0.02842 0.05295 0.02957 -0.01659 0.00392 D25 D26 D27 D28 D29 1 -0.06021 -0.03882 0.03993 -0.07595 -0.04070 D30 D31 D32 D33 D34 1 -0.01818 -0.03378 -0.01810 -0.03370 -0.09099 D35 D36 D37 D38 D39 1 -0.01505 -0.09691 -0.02097 0.11696 0.00729 D40 D41 D42 D43 D44 1 0.10745 -0.00223 -0.03141 -0.05161 -0.06553 D45 D46 D47 D48 D49 1 0.07556 0.05537 0.04145 -0.18095 -0.08769 D50 D51 D52 D53 D54 1 -0.11414 -0.02088 -0.10668 -0.01342 -0.04814 D55 D56 D57 D58 D59 1 0.19897 0.08726 -0.19045 0.05666 -0.05505 D60 D61 D62 D63 D64 1 -0.13927 0.10785 -0.00386 0.12715 -0.00207 D65 D66 D67 D68 D69 1 0.06822 0.05330 -0.07592 -0.00563 0.03708 D70 D71 D72 D73 D74 1 0.01798 -0.07563 0.15809 0.13898 0.04537 D75 D76 D77 1 0.07521 0.05611 -0.03750 RFO step: Lambda0=4.712075467D-05 Lambda=-1.78937821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.02278822 RMS(Int)= 0.00063496 Iteration 2 RMS(Cart)= 0.00096765 RMS(Int)= 0.00029073 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00029073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67089 -0.00174 0.00000 0.00042 0.00042 2.67130 R2 2.06452 0.00024 0.00000 0.00007 0.00007 2.06459 R3 2.80476 0.00059 0.00000 0.00272 0.00256 2.80731 R4 2.06428 -0.00050 0.00000 0.00107 0.00107 2.06535 R5 2.81940 -0.00158 0.00000 -0.00386 -0.00336 2.81604 R6 5.37021 -0.00180 0.00000 -0.01042 -0.01091 5.35930 R7 2.31320 -0.00616 0.00000 -0.00762 -0.00719 2.30601 R8 2.66329 -0.00152 0.00000 -0.00098 -0.00094 2.66236 R9 4.40655 0.00051 0.00000 0.02116 0.02104 4.42759 R10 4.96813 -0.00068 0.00000 -0.02122 -0.02092 4.94722 R11 2.30703 -0.00120 0.00000 -0.00016 -0.00014 2.30690 R12 2.66841 -0.00101 0.00000 -0.00243 -0.00264 2.66577 R13 4.73077 -0.00056 0.00000 -0.00340 -0.00346 4.72731 R14 5.34034 -0.00035 0.00000 -0.02748 -0.02749 5.31285 R15 2.63198 0.00140 0.00000 -0.00016 -0.00022 2.63176 R16 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R17 2.64216 -0.00184 0.00000 -0.00061 -0.00064 2.64152 R18 2.07810 0.00003 0.00000 0.00026 0.00026 2.07836 R19 2.64044 -0.00139 0.00000 -0.00196 -0.00199 2.63846 R20 2.81204 0.00028 0.00000 0.00097 0.00100 2.81304 R21 2.08261 0.00001 0.00000 -0.00052 -0.00052 2.08209 R22 2.12314 0.00016 0.00000 -0.00239 -0.00241 2.12072 R23 2.12721 -0.00064 0.00000 0.00229 0.00229 2.12950 R24 2.90583 -0.00927 0.00000 -0.01372 -0.01355 2.89228 R25 2.81454 0.00153 0.00000 -0.00082 -0.00079 2.81375 R26 2.08356 -0.00012 0.00000 0.00023 0.00023 2.08379 R27 2.11267 0.00249 0.00000 0.00693 0.00703 2.11970 R28 2.12462 -0.00069 0.00000 0.00264 0.00264 2.12726 A1 2.18848 0.00150 0.00000 0.00536 0.00537 2.19384 A2 1.87018 -0.00112 0.00000 -0.00044 -0.00050 1.86968 A3 2.11532 -0.00043 0.00000 -0.01103 -0.01103 2.10429 A4 2.19521 -0.00007 0.00000 -0.01203 -0.01205 2.18316 A5 1.86364 0.00073 0.00000 -0.00022 -0.00040 1.86324 A6 1.67609 0.00038 0.00000 0.04070 0.04104 1.71714 A7 2.11668 -0.00104 0.00000 0.00879 0.00909 2.12577 A8 2.28359 -0.00014 0.00000 -0.03520 -0.03543 2.24816 A9 2.34523 0.00098 0.00000 0.00666 0.00664 2.35187 A10 1.90130 0.00054 0.00000 0.00268 0.00244 1.90374 A11 2.03634 -0.00152 0.00000 -0.00889 -0.00880 2.02754 A12 1.47484 -0.00038 0.00000 0.05638 0.05669 1.53153 A13 2.35108 0.00070 0.00000 0.00286 0.00277 2.35384 A14 1.90140 0.00061 0.00000 0.00118 0.00102 1.90242 A15 1.59929 -0.00123 0.00000 0.00080 0.00128 1.60058 A16 2.03019 -0.00131 0.00000 -0.00363 -0.00346 2.02673 A17 1.52006 0.00079 0.00000 0.00070 -0.00011 1.51994 A18 1.88498 -0.00070 0.00000 -0.00021 -0.00026 1.88473 A19 2.10303 0.00038 0.00000 -0.00190 -0.00187 2.10116 A20 2.05996 -0.00060 0.00000 0.00265 0.00258 2.06254 A21 2.10424 0.00037 0.00000 -0.00063 -0.00060 2.10365 A22 2.10047 0.00100 0.00000 -0.00120 -0.00120 2.09927 A23 2.06434 -0.00158 0.00000 0.00181 0.00172 2.06606 A24 2.10588 0.00060 0.00000 -0.00226 -0.00224 2.10364 A25 2.08012 0.00063 0.00000 0.00083 0.00084 2.08097 A26 2.09938 -0.00022 0.00000 0.00491 0.00488 2.10426 A27 2.02667 -0.00028 0.00000 -0.00078 -0.00086 2.02582 A28 1.93275 -0.00078 0.00000 0.00163 0.00168 1.93443 A29 1.88150 -0.00022 0.00000 -0.00175 -0.00177 1.87973 A30 1.97005 0.00145 0.00000 0.00858 0.00851 1.97856 A31 1.85014 0.00099 0.00000 -0.00877 -0.00885 1.84129 A32 1.90872 -0.00063 0.00000 0.00929 0.00912 1.91784 A33 1.91667 -0.00083 0.00000 -0.01049 -0.01035 1.90632 A34 1.82387 -0.00056 0.00000 -0.01002 -0.00949 1.81438 A35 2.15117 -0.00024 0.00000 -0.01332 -0.01293 2.13824 A36 2.08560 0.00079 0.00000 0.00321 0.00330 2.08890 A37 2.10332 -0.00065 0.00000 -0.00189 -0.00192 2.10140 A38 2.01984 -0.00009 0.00000 -0.00182 -0.00187 2.01797 A39 1.98153 -0.00015 0.00000 0.00026 0.00008 1.98161 A40 1.87397 0.00135 0.00000 0.02996 0.02998 1.90395 A41 1.92184 -0.00067 0.00000 -0.02147 -0.02137 1.90047 A42 1.92653 -0.00111 0.00000 0.00160 0.00110 1.92763 A43 1.87352 0.00085 0.00000 0.00299 0.00290 1.87643 A44 1.88463 -0.00030 0.00000 -0.01480 -0.01443 1.87020 A45 0.94858 -0.00107 0.00000 0.00212 0.00234 0.95092 A46 1.37140 -0.00213 0.00000 -0.02361 -0.02262 1.34878 A47 1.92276 -0.00225 0.00000 -0.02164 -0.02179 1.90097 A48 2.21503 -0.00230 0.00000 0.01148 0.01004 2.22507 D1 0.03836 -0.00040 0.00000 -0.03245 -0.03257 0.00579 D2 2.69705 -0.00143 0.00000 -0.03644 -0.03617 2.66088 D3 -2.62259 -0.00066 0.00000 -0.01337 -0.01352 -2.63611 D4 -2.61739 -0.00004 0.00000 -0.01635 -0.01647 -2.63386 D5 0.04130 -0.00107 0.00000 -0.02034 -0.02007 0.02123 D6 1.00485 -0.00030 0.00000 0.00273 0.00258 1.00743 D7 3.03087 0.00123 0.00000 0.04908 0.04911 3.07999 D8 -0.07363 0.00100 0.00000 0.03440 0.03423 -0.03940 D9 -1.60055 0.00058 0.00000 0.03337 0.03390 -1.56665 D10 0.35050 0.00091 0.00000 0.05902 0.05892 0.40942 D11 -2.75401 0.00068 0.00000 0.04434 0.04404 -2.70997 D12 2.00226 0.00026 0.00000 0.04331 0.04370 2.04596 D13 3.11655 0.00091 0.00000 0.02036 0.02000 3.13655 D14 0.00398 0.00077 0.00000 -0.00016 -0.00043 0.00355 D15 -0.48152 0.00022 0.00000 0.00974 0.00955 -0.47197 D16 2.68909 0.00009 0.00000 -0.01078 -0.01087 2.67822 D17 -2.27637 0.00067 0.00000 0.03204 0.03181 -2.24456 D18 1.31857 -0.00048 0.00000 -0.03860 -0.03875 1.27983 D19 1.38400 0.00034 0.00000 0.04051 0.04030 1.42430 D20 -1.30424 -0.00081 0.00000 -0.03014 -0.03025 -1.33449 D21 -0.05009 -0.00015 0.00000 0.02166 0.02185 -0.02824 D22 3.11472 -0.00030 0.00000 0.00499 0.00543 3.12015 D23 -1.65080 0.00063 0.00000 0.01475 0.01488 -1.63593 D24 1.93083 0.00062 0.00000 -0.06644 -0.06550 1.86533 D25 0.07600 -0.00051 0.00000 -0.03447 -0.03445 0.04154 D26 -3.03619 -0.00073 0.00000 -0.04624 -0.04633 -3.08252 D27 1.65953 -0.00156 0.00000 -0.03343 -0.03319 1.62634 D28 0.09848 0.00075 0.00000 -0.01978 -0.01990 0.07858 D29 -1.80197 0.00007 0.00000 -0.02094 -0.02087 -1.82284 D30 0.00168 -0.00032 0.00000 -0.01343 -0.01344 -0.01177 D31 -2.97184 -0.00047 0.00000 -0.00216 -0.00213 -2.97397 D32 2.95337 0.00062 0.00000 -0.01275 -0.01282 2.94056 D33 -0.02014 0.00047 0.00000 -0.00148 -0.00151 -0.02165 D34 0.61891 -0.00086 0.00000 -0.01307 -0.01301 0.60590 D35 -2.94469 -0.00076 0.00000 -0.01483 -0.01477 -2.95946 D36 -2.71271 0.00009 0.00000 -0.01254 -0.01253 -2.72525 D37 0.00687 0.00019 0.00000 -0.01430 -0.01429 -0.00742 D38 -0.61991 0.00048 0.00000 0.01950 0.01943 -0.60048 D39 2.94893 0.00019 0.00000 0.00665 0.00658 2.95551 D40 2.69030 0.00029 0.00000 0.03070 0.03067 2.72097 D41 -0.02405 0.00000 0.00000 0.01785 0.01782 -0.00623 D42 2.77561 -0.00032 0.00000 0.00228 0.00229 2.77791 D43 -1.49091 0.00032 0.00000 -0.00834 -0.00840 -1.49931 D44 0.62901 0.00004 0.00000 -0.01729 -0.01726 0.61175 D45 -0.77587 -0.00004 0.00000 0.01595 0.01594 -0.75994 D46 1.24079 0.00060 0.00000 0.00533 0.00525 1.24604 D47 -2.92247 0.00031 0.00000 -0.00362 -0.00362 -2.92610 D48 -0.75874 0.00007 0.00000 0.00635 0.00610 -0.75264 D49 -0.42416 -0.00073 0.00000 0.01273 0.01257 -0.41159 D50 -2.79486 0.00017 0.00000 0.01256 0.01234 -2.78251 D51 -2.46028 -0.00063 0.00000 0.01894 0.01882 -2.44146 D52 1.42298 0.00093 0.00000 0.02499 0.02479 1.44777 D53 1.75757 0.00013 0.00000 0.03137 0.03126 1.78883 D54 -0.05363 0.00011 0.00000 0.00208 0.00208 -0.05155 D55 2.08079 -0.00044 0.00000 0.02563 0.02552 2.10631 D56 -2.15470 -0.00039 0.00000 0.01352 0.01346 -2.14124 D57 -2.21354 0.00057 0.00000 -0.01296 -0.01316 -2.22670 D58 -0.07912 0.00002 0.00000 0.01058 0.01028 -0.06885 D59 1.96857 0.00007 0.00000 -0.00153 -0.00179 1.96679 D60 2.04627 0.00021 0.00000 -0.00178 -0.00182 2.04445 D61 -2.10250 -0.00034 0.00000 0.02177 0.02162 -2.08088 D62 -0.05480 -0.00029 0.00000 0.00966 0.00956 -0.04524 D63 -0.55239 0.00011 0.00000 0.01224 0.01221 -0.54018 D64 -2.65743 -0.00072 0.00000 -0.02775 -0.02763 -2.68507 D65 1.57577 -0.00024 0.00000 -0.01263 -0.01264 1.56314 D66 2.99169 0.00015 0.00000 0.01401 0.01397 3.00567 D67 0.88666 -0.00067 0.00000 -0.02598 -0.02587 0.86078 D68 -1.16333 -0.00019 0.00000 -0.01086 -0.01087 -1.17420 D69 -1.51691 -0.00057 0.00000 0.00931 0.00906 -1.50785 D70 -1.53475 -0.00060 0.00000 0.04755 0.04686 -1.48789 D71 -1.97822 0.00185 0.00000 0.07635 0.07717 -1.90105 D72 0.65132 -0.00057 0.00000 0.03047 0.03036 0.68168 D73 0.63348 -0.00060 0.00000 0.06872 0.06816 0.70163 D74 0.19001 0.00185 0.00000 0.09751 0.09847 0.28848 D75 2.69444 -0.00034 0.00000 0.02632 0.02609 2.72053 D76 2.67659 -0.00037 0.00000 0.06456 0.06389 2.74048 D77 2.23313 0.00207 0.00000 0.09336 0.09420 2.32733 Item Value Threshold Converged? Maximum Force 0.009268 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.108926 0.001800 NO RMS Displacement 0.022655 0.001200 NO Predicted change in Energy=-9.072613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603389 -3.464460 -0.442551 2 6 0 -0.764091 -3.107402 -0.469997 3 1 0 1.098039 -4.033125 0.348383 4 1 0 -1.493758 -3.355201 0.305047 5 6 0 -0.865275 -1.855741 -1.272342 6 8 0 -1.781928 -1.127049 -1.615640 7 6 0 1.343079 -2.421481 -1.198832 8 8 0 2.519968 -2.203946 -1.439373 9 8 0 0.420810 -1.486066 -1.713031 10 6 0 -1.384261 -5.586949 -1.071549 11 6 0 -0.034122 -5.927318 -1.043246 12 1 0 -2.095542 -6.075790 -0.390162 13 1 0 0.333096 -6.680440 -0.330813 14 6 0 0.862682 -5.145851 -1.774312 15 6 0 0.423228 -4.551591 -3.066463 16 1 0 1.949630 -5.269242 -1.642893 17 1 0 1.070483 -3.678049 -3.344679 18 1 0 0.592638 -5.320672 -3.872489 19 6 0 -1.766362 -4.463548 -1.810405 20 6 0 -1.048541 -4.131606 -3.071983 21 1 0 -1.115432 -3.032002 -3.283159 22 1 0 -2.788565 -4.059345 -1.722906 23 1 0 -1.576209 -4.663721 -3.911993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413594 0.000000 3 H 1.092535 2.234779 0.000000 4 H 2.229095 1.092936 2.679341 0.000000 5 C 2.330988 1.490185 3.349978 2.265287 0.000000 6 O 3.539684 2.504054 4.538377 2.955797 1.220286 7 C 1.485566 2.332779 2.247513 3.343820 2.280854 8 O 2.501165 3.541323 2.926406 4.525305 3.407201 9 O 2.358283 2.361748 3.345979 3.351399 1.408858 10 C 2.975123 2.625763 3.254595 2.624444 3.772476 11 C 2.613987 2.968736 2.608905 3.250264 4.161855 12 H 3.755798 3.254299 3.862238 2.871770 4.483370 13 H 3.229253 3.740293 2.838084 3.846937 5.059673 14 C 2.160532 2.915974 2.408191 3.617038 3.750017 15 C 2.845915 3.199539 3.519283 4.058727 3.485215 16 H 2.551553 3.662447 2.493666 4.394876 4.439930 17 H 2.947227 3.457615 3.710194 4.472142 3.370838 18 H 3.900015 4.279747 4.441730 5.066353 4.570779 19 C 2.912889 2.154152 3.612536 2.403722 2.811072 20 C 3.176142 2.810737 4.039357 3.493616 2.907208 21 H 3.348197 2.836020 4.369187 3.622542 2.342979 22 H 3.674037 2.564073 4.404158 2.506977 2.959378 23 H 4.269182 3.863807 5.069522 4.416158 3.918920 6 7 8 9 10 6 O 0.000000 7 C 3.408072 0.000000 8 O 4.438141 1.220758 0.000000 9 O 2.233928 1.410667 2.235332 0.000000 10 C 4.510530 4.180284 5.179094 4.526259 0.000000 11 C 5.140529 3.769852 4.532526 4.514454 1.392669 12 H 5.107855 5.082522 6.115141 5.398849 1.099624 13 H 6.079823 4.462315 5.103951 5.375848 2.166501 14 C 4.813513 2.825624 3.393168 3.686873 2.395244 15 C 4.323782 2.978514 3.543329 3.351005 2.884210 16 H 5.575215 2.945307 3.124539 4.081008 3.397381 17 H 4.199217 2.501585 2.811437 2.808761 3.851855 18 H 5.321504 4.014587 4.398709 4.404201 3.438648 19 C 3.342215 3.769971 4.859639 3.695754 1.397834 20 C 3.418502 3.486125 4.372133 3.317322 2.496491 21 H 2.617954 3.280462 4.159490 2.686123 3.389873 22 H 3.102125 4.475236 5.630579 4.113630 2.174835 23 H 4.221801 4.572869 5.379872 4.349829 2.992878 11 12 13 14 15 11 C 0.000000 12 H 2.167490 0.000000 13 H 1.099819 2.503478 0.000000 14 C 1.396211 3.395842 2.172352 0.000000 15 C 2.489016 3.978689 3.467550 1.488596 0.000000 16 H 2.174376 4.310831 2.515197 1.101795 2.207142 17 H 3.402345 4.949954 4.317577 2.159554 1.122238 18 H 2.960653 4.463532 3.802605 2.122695 1.126882 19 C 2.394119 2.173654 3.392863 2.716378 2.525814 20 C 2.892992 3.473935 3.989923 2.522977 1.530530 21 H 3.816974 4.312156 4.911789 3.264645 2.173380 22 H 3.396795 2.514465 4.307299 3.809821 3.516115 23 H 3.493483 3.829744 4.531826 3.278768 2.173762 16 17 18 19 20 16 H 0.000000 17 H 2.490154 0.000000 18 H 2.610588 1.790287 0.000000 19 C 3.806021 3.319442 3.248343 0.000000 20 C 3.510775 2.184111 2.179026 1.488970 0.000000 21 H 4.134043 2.280216 2.915960 2.154539 1.121695 22 H 4.890883 4.203306 4.200499 1.102695 2.202933 23 H 4.236391 2.880690 2.266505 2.119647 1.125699 21 22 23 21 H 0.000000 22 H 2.507827 0.000000 23 H 1.808385 2.574331 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 -0.296230 -0.722617 -1.080696 2 6 0 -0.275123 0.690555 -1.107979 3 1 0 0.066105 -1.381037 -1.873684 4 1 0 0.104378 1.297351 -1.933986 5 6 0 -1.397958 1.153738 -0.244641 6 8 0 -1.832526 2.244446 0.087932 7 6 0 -1.444476 -1.126588 -0.229082 8 8 0 -1.949586 -2.192150 0.086657 9 8 0 -2.064840 0.031384 0.284953 10 6 0 2.314870 0.645473 -0.678403 11 6 0 2.282253 -0.746563 -0.651998 12 1 0 2.927660 1.173477 -1.423302 13 1 0 2.861101 -1.328805 -1.383798 14 6 0 1.342161 -1.372839 0.168618 15 6 0 0.974429 -0.741816 1.465731 16 1 0 1.163687 -2.457227 0.089859 17 1 0 -0.018629 -1.120233 1.826362 18 1 0 1.723665 -1.080728 2.236216 19 6 0 1.385612 1.342307 0.099312 20 6 0 0.961189 0.787795 1.414384 21 1 0 -0.064425 1.154937 1.681817 22 1 0 1.262036 2.431406 -0.021217 23 1 0 1.669679 1.184739 2.193920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191399 0.8836611 0.6768311 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 424.9702892145 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= 12.547398 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.372497 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.262487 Diff=-0.890D+00 RMSDP= 0.239D-02. It= 4 PL= 0.321D-02 DiagD=F ESCF= -1.398942 Diff=-0.136D+00 RMSDP= 0.302D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.360771 Diff= 0.382D-01 RMSDP= 0.124D-03. It= 6 PL= 0.693D-03 DiagD=F ESCF= -1.361160 Diff=-0.388D-03 RMSDP= 0.118D-03. It= 7 PL= 0.208D-03 DiagD=F ESCF= -1.361388 Diff=-0.228D-03 RMSDP= 0.114D-04. It= 8 PL= 0.122D-03 DiagD=F ESCF= -1.361285 Diff= 0.103D-03 RMSDP= 0.703D-05. It= 9 PL= 0.751D-04 DiagD=F ESCF= -1.361286 Diff=-0.992D-06 RMSDP= 0.127D-04. It= 10 PL= 0.115D-04 DiagD=F ESCF= -1.361288 Diff=-0.199D-05 RMSDP= 0.936D-06. It= 11 PL= 0.851D-05 DiagD=F ESCF= -1.361287 Diff= 0.120D-05 RMSDP= 0.612D-06. It= 12 PL= 0.503D-05 DiagD=F ESCF= -1.361287 Diff=-0.693D-08 RMSDP= 0.112D-05. It= 13 PL= 0.119D-05 DiagD=F ESCF= -1.361287 Diff=-0.144D-07 RMSDP= 0.136D-06. It= 14 PL= 0.724D-06 DiagD=F ESCF= -1.361287 Diff= 0.782D-08 RMSDP= 0.100D-06. It= 15 PL= 0.510D-06 DiagD=F ESCF= -1.361287 Diff=-0.193D-09 RMSDP= 0.215D-06. It= 16 PL= 0.706D-07 DiagD=F ESCF= -1.361287 Diff=-0.428D-09 RMSDP= 0.246D-07. Energy= -0.050027354097 NIter= 17. Dipole moment= 2.093830 -0.043875 -0.681375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297356 -0.002580303 -0.001194106 2 6 -0.000508076 -0.001523077 -0.002711185 3 1 0.000307888 0.001093671 0.000990923 4 1 -0.000243835 0.002453303 0.000006008 5 6 -0.000134549 -0.001455870 0.002858410 6 8 -0.000415375 0.000807091 0.000054681 7 6 0.000258917 0.001092455 -0.000266795 8 8 -0.000946989 -0.000550307 -0.000873469 9 8 0.000631273 0.000258679 0.000395835 10 6 -0.001374874 0.001286785 0.000773027 11 6 0.000734856 -0.002178519 0.001189970 12 1 -0.000267169 -0.000488009 -0.000538378 13 1 0.000027010 -0.000659759 -0.000575836 14 6 -0.000600704 0.002535150 0.000271905 15 6 -0.004456908 0.000692226 -0.001521795 16 1 0.000207463 -0.000161070 -0.000017346 17 1 0.000425491 0.001462558 0.001708724 18 1 -0.000741918 -0.000475187 0.000957232 19 6 0.001595676 0.000291919 0.000424091 20 6 0.006523879 -0.003492872 -0.000758919 21 1 -0.001747543 0.000576475 -0.001723664 22 1 0.000412832 0.000271938 0.000588127 23 1 0.000015301 0.000742722 -0.000037440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523879 RMS 0.001503076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004846782 RMS 0.000639397 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.17240 0.00150 0.00296 0.00631 0.00971 Eigenvalues --- 0.01077 0.01231 0.01344 0.01457 0.01819 Eigenvalues --- 0.01879 0.02142 0.02416 0.02473 0.02789 Eigenvalues --- 0.02804 0.03036 0.03128 0.03439 0.03541 Eigenvalues --- 0.03649 0.04064 0.04364 0.04520 0.04681 Eigenvalues --- 0.05258 0.06064 0.07131 0.07879 0.09212 Eigenvalues --- 0.10459 0.10762 0.11127 0.11362 0.11891 Eigenvalues --- 0.12499 0.14124 0.16268 0.16301 0.21460 Eigenvalues --- 0.24638 0.26852 0.28626 0.29256 0.31468 Eigenvalues --- 0.32503 0.33648 0.34653 0.35397 0.35832 Eigenvalues --- 0.36172 0.36500 0.37332 0.39143 0.41754 Eigenvalues --- 0.43758 0.48561 0.49578 0.69327 0.72067 Eigenvalues --- 0.78228 0.97053 1.046211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15218 -0.00755 -0.02397 -0.00089 -0.04586 R6 R7 R8 R9 R10 1 0.18958 0.03638 0.01645 0.03509 0.00826 R11 R12 R13 R14 R15 1 -0.00477 0.00248 0.04985 -0.06301 0.18587 R16 R17 R18 R19 R20 1 -0.00237 -0.13979 -0.00309 -0.14292 -0.01767 R21 R22 R23 R24 R25 1 -0.00700 0.04259 0.00602 0.02690 -0.00233 R26 R27 R28 A1 A2 1 0.00103 0.07566 0.00858 0.03223 0.03086 A3 A4 A5 A6 A7 1 -0.00121 0.00685 0.03637 -0.00708 0.00496 A8 A9 A10 A11 A12 1 -0.02421 0.00457 -0.02924 0.02485 -0.04720 A13 A14 A15 A16 A17 1 -0.02468 -0.03101 0.10123 0.05521 -0.03030 A18 A19 A20 A21 A22 1 -0.00465 -0.03022 0.00661 0.02303 -0.03093 A23 A24 A25 A26 A27 1 0.00227 0.03060 0.03881 0.00685 -0.00416 A28 A29 A30 A31 A32 1 0.13217 -0.10057 0.02011 -0.02762 -0.06461 A33 A34 A35 A36 A37 1 0.03557 0.24656 0.20481 0.04378 -0.00202 A38 A39 A40 A41 A42 1 -0.01294 -0.00024 -0.02080 0.01978 0.20261 A43 A44 A45 A46 A47 1 -0.11787 -0.09306 -0.02376 0.25703 0.22376 A48 D1 D2 D3 D4 1 0.19351 0.01471 0.11509 0.06470 -0.10875 D5 D6 D7 D8 D9 1 -0.00837 -0.05876 0.01156 0.03976 0.03751 D10 D11 D12 D13 D14 1 -0.11515 -0.08695 -0.08920 0.00446 -0.02485 D15 D16 D17 D18 D19 1 0.10101 0.07170 -0.06144 -0.00044 -0.02226 D20 D21 D22 D23 D24 1 0.03874 0.04979 0.02665 -0.01927 0.01310 D25 D26 D27 D28 D29 1 -0.05615 -0.03299 0.04203 -0.07426 -0.03837 D30 D31 D32 D33 D34 1 -0.01842 -0.03379 -0.01920 -0.03458 -0.09011 D35 D36 D37 D38 D39 1 -0.01562 -0.09690 -0.02241 0.11868 0.00603 D40 D41 D42 D43 D44 1 0.10982 -0.00282 -0.03472 -0.05491 -0.06734 D45 D46 D47 D48 D49 1 0.07497 0.05478 0.04235 -0.18851 -0.09845 D50 D51 D52 D53 D54 1 -0.12007 -0.03002 -0.11417 -0.02412 -0.04701 D55 D56 D57 D58 D59 1 0.20035 0.08858 -0.18569 0.06167 -0.05010 D60 D61 D62 D63 D64 1 -0.13667 0.11069 -0.00108 0.12616 -0.00038 D65 D66 D67 D68 D69 1 0.06935 0.05337 -0.07317 -0.00344 0.03720 D70 D71 D72 D73 D74 1 0.01013 -0.08017 0.16211 0.13503 0.04474 D75 D76 D77 1 0.07630 0.04923 -0.04107 RFO step: Lambda0=2.530583505D-05 Lambda=-8.31958722D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.03078842 RMS(Int)= 0.00074636 Iteration 2 RMS(Cart)= 0.00128860 RMS(Int)= 0.00030330 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00030330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67130 0.00066 0.00000 -0.00260 -0.00248 2.66882 R2 2.06459 0.00029 0.00000 0.00076 0.00076 2.06536 R3 2.80731 0.00036 0.00000 0.00062 0.00068 2.80800 R4 2.06535 -0.00039 0.00000 0.00020 0.00020 2.06555 R5 2.81604 -0.00148 0.00000 -0.00503 -0.00476 2.81128 R6 5.35930 -0.00081 0.00000 0.01563 0.01538 5.37468 R7 2.30601 0.00043 0.00000 -0.00379 -0.00341 2.30259 R8 2.66236 0.00007 0.00000 0.00241 0.00229 2.66465 R9 4.42759 0.00046 0.00000 0.05901 0.05834 4.48593 R10 4.94722 0.00088 0.00000 0.02943 0.02977 4.97699 R11 2.30690 -0.00068 0.00000 0.00534 0.00559 2.31249 R12 2.66577 -0.00079 0.00000 -0.00416 -0.00425 2.66152 R13 4.72731 -0.00086 0.00000 -0.03012 -0.03031 4.69700 R14 5.31285 -0.00046 0.00000 -0.00508 -0.00481 5.30803 R15 2.63176 0.00054 0.00000 0.01015 0.01004 2.64180 R16 2.07799 0.00006 0.00000 -0.00079 -0.00079 2.07720 R17 2.64152 -0.00013 0.00000 -0.00467 -0.00472 2.63680 R18 2.07836 0.00009 0.00000 -0.00108 -0.00108 2.07728 R19 2.63846 0.00110 0.00000 -0.00220 -0.00225 2.63621 R20 2.81304 0.00048 0.00000 0.00212 0.00215 2.81519 R21 2.08209 0.00022 0.00000 0.00076 0.00076 2.08285 R22 2.12072 0.00084 0.00000 -0.00077 -0.00071 2.12002 R23 2.12950 -0.00047 0.00000 0.00098 0.00098 2.13048 R24 2.89228 -0.00485 0.00000 -0.02815 -0.02804 2.86424 R25 2.81375 0.00073 0.00000 0.00055 0.00061 2.81436 R26 2.08379 -0.00024 0.00000 -0.00073 -0.00073 2.08306 R27 2.11970 0.00116 0.00000 0.00522 0.00515 2.12484 R28 2.12726 -0.00033 0.00000 0.00300 0.00300 2.13026 A1 2.19384 0.00049 0.00000 -0.00425 -0.00415 2.18970 A2 1.86968 -0.00055 0.00000 0.00223 0.00224 1.87192 A3 2.10429 -0.00018 0.00000 0.00225 0.00224 2.10653 A4 2.18316 0.00051 0.00000 0.01103 0.01114 2.19430 A5 1.86324 0.00013 0.00000 -0.00124 -0.00135 1.86190 A6 1.71714 -0.00013 0.00000 0.01592 0.01538 1.73252 A7 2.12577 -0.00093 0.00000 -0.01764 -0.01765 2.10812 A8 2.24816 -0.00004 0.00000 -0.02219 -0.02177 2.22639 A9 2.35187 0.00035 0.00000 0.00382 0.00376 2.35563 A10 1.90374 0.00035 0.00000 0.00099 0.00092 1.90466 A11 2.02754 -0.00070 0.00000 -0.00474 -0.00465 2.02289 A12 1.53153 -0.00029 0.00000 0.04020 0.03936 1.57089 A13 2.35384 0.00015 0.00000 -0.00906 -0.00920 2.34464 A14 1.90242 0.00019 0.00000 -0.00185 -0.00188 1.90054 A15 1.60058 -0.00059 0.00000 -0.00162 -0.00160 1.59898 A16 2.02673 -0.00034 0.00000 0.01104 0.01119 2.03793 A17 1.51994 0.00014 0.00000 -0.01747 -0.01790 1.50204 A18 1.88473 -0.00013 0.00000 0.00023 0.00033 1.88506 A19 2.10116 0.00023 0.00000 -0.00022 -0.00020 2.10095 A20 2.06254 -0.00035 0.00000 -0.00401 -0.00411 2.05843 A21 2.10365 0.00023 0.00000 0.00579 0.00582 2.10947 A22 2.09927 0.00086 0.00000 0.00290 0.00293 2.10220 A23 2.06606 -0.00154 0.00000 -0.00891 -0.00900 2.05706 A24 2.10364 0.00070 0.00000 0.00581 0.00585 2.10950 A25 2.08097 0.00040 0.00000 0.00102 0.00109 2.08206 A26 2.10426 -0.00034 0.00000 -0.00091 -0.00094 2.10332 A27 2.02582 -0.00025 0.00000 -0.00289 -0.00297 2.02285 A28 1.93443 -0.00038 0.00000 0.01646 0.01637 1.95080 A29 1.87973 -0.00037 0.00000 -0.01859 -0.01870 1.86103 A30 1.97856 0.00073 0.00000 0.00455 0.00450 1.98305 A31 1.84129 0.00067 0.00000 0.00656 0.00674 1.84804 A32 1.91784 -0.00033 0.00000 -0.01371 -0.01377 1.90408 A33 1.90632 -0.00033 0.00000 0.00475 0.00499 1.91131 A34 1.81438 0.00019 0.00000 0.01405 0.01440 1.82878 A35 2.13824 0.00025 0.00000 -0.00701 -0.00770 2.13053 A36 2.08890 0.00074 0.00000 0.00378 0.00394 2.09284 A37 2.10140 -0.00075 0.00000 -0.00294 -0.00301 2.09839 A38 2.01797 -0.00008 0.00000 0.00241 0.00229 2.02026 A39 1.98161 -0.00035 0.00000 -0.00283 -0.00308 1.97853 A40 1.90395 0.00077 0.00000 0.01947 0.01926 1.92321 A41 1.90047 0.00016 0.00000 0.00805 0.00850 1.90897 A42 1.92763 -0.00048 0.00000 0.00479 0.00474 1.93237 A43 1.87643 0.00053 0.00000 -0.00724 -0.00738 1.86904 A44 1.87020 -0.00065 0.00000 -0.02413 -0.02412 1.84608 A45 0.95092 -0.00013 0.00000 -0.00527 -0.00513 0.94578 A46 1.34878 -0.00053 0.00000 0.00306 0.00405 1.35282 A47 1.90097 -0.00076 0.00000 -0.00072 -0.00082 1.90015 A48 2.22507 -0.00042 0.00000 0.02397 0.02270 2.24777 D1 0.00579 0.00007 0.00000 0.02876 0.02888 0.03467 D2 2.66088 -0.00079 0.00000 0.00701 0.00722 2.66810 D3 -2.63611 -0.00043 0.00000 0.02811 0.02793 -2.60819 D4 -2.63386 0.00065 0.00000 0.02728 0.02722 -2.60664 D5 0.02123 -0.00021 0.00000 0.00553 0.00556 0.02680 D6 1.00743 0.00015 0.00000 0.02663 0.02626 1.03369 D7 3.07999 0.00033 0.00000 0.01066 0.01098 3.09097 D8 -0.03940 0.00014 0.00000 0.00263 0.00267 -0.03673 D9 -1.56665 0.00019 0.00000 0.02169 0.02216 -1.54449 D10 0.40942 0.00063 0.00000 0.01152 0.01162 0.42104 D11 -2.70997 0.00044 0.00000 0.00349 0.00331 -2.70666 D12 2.04596 0.00049 0.00000 0.02255 0.02280 2.06876 D13 3.13655 -0.00008 0.00000 -0.00182 -0.00231 3.13424 D14 0.00355 0.00021 0.00000 -0.01199 -0.01207 -0.00853 D15 -0.47197 -0.00044 0.00000 -0.01313 -0.01317 -0.48514 D16 2.67822 -0.00014 0.00000 -0.02331 -0.02294 2.65528 D17 -2.24456 -0.00013 0.00000 0.01576 0.01517 -2.22939 D18 1.27983 -0.00060 0.00000 -0.05334 -0.05328 1.22655 D19 1.42430 -0.00089 0.00000 0.00017 -0.00015 1.42415 D20 -1.33449 -0.00136 0.00000 -0.06893 -0.06861 -1.40310 D21 -0.02824 -0.00013 0.00000 0.01362 0.01375 -0.01449 D22 3.12015 0.00010 0.00000 0.00553 0.00602 3.12617 D23 -1.63593 0.00015 0.00000 0.01425 0.01450 -1.62143 D24 1.86533 -0.00001 0.00000 -0.06517 -0.06481 1.80053 D25 0.04154 0.00000 0.00000 -0.01024 -0.01033 0.03122 D26 -3.08252 -0.00016 0.00000 -0.01633 -0.01672 -3.09924 D27 1.62634 -0.00058 0.00000 -0.01788 -0.01804 1.60830 D28 0.07858 0.00030 0.00000 -0.05680 -0.05724 0.02134 D29 -1.82284 0.00008 0.00000 -0.05477 -0.05526 -1.87810 D30 -0.01177 0.00005 0.00000 0.00307 0.00308 -0.00868 D31 -2.97397 -0.00011 0.00000 0.00380 0.00387 -2.97010 D32 2.94056 0.00070 0.00000 0.01291 0.01282 2.95338 D33 -0.02165 0.00055 0.00000 0.01364 0.01361 -0.00804 D34 0.60590 0.00011 0.00000 0.00035 0.00047 0.60637 D35 -2.95946 -0.00014 0.00000 0.00969 0.00980 -2.94967 D36 -2.72525 0.00077 0.00000 0.00952 0.00957 -2.71567 D37 -0.00742 0.00052 0.00000 0.01887 0.01890 0.01148 D38 -0.60048 -0.00047 0.00000 -0.01191 -0.01203 -0.61251 D39 2.95551 0.00013 0.00000 -0.00363 -0.00372 2.95180 D40 2.72097 -0.00064 0.00000 -0.01087 -0.01092 2.71005 D41 -0.00623 -0.00005 0.00000 -0.00259 -0.00260 -0.00883 D42 2.77791 0.00038 0.00000 -0.00005 -0.00005 2.77785 D43 -1.49931 0.00078 0.00000 0.00592 0.00581 -1.49349 D44 0.61175 0.00057 0.00000 0.00185 0.00194 0.61368 D45 -0.75994 -0.00021 0.00000 -0.00756 -0.00758 -0.76752 D46 1.24604 0.00018 0.00000 -0.00159 -0.00171 1.24432 D47 -2.92610 -0.00003 0.00000 -0.00566 -0.00559 -2.93169 D48 -0.75264 0.00002 0.00000 0.03146 0.03152 -0.72112 D49 -0.41159 -0.00018 0.00000 0.05808 0.05751 -0.35408 D50 -2.78251 0.00027 0.00000 0.04153 0.04161 -2.74091 D51 -2.44146 0.00007 0.00000 0.06814 0.06760 -2.37386 D52 1.44777 0.00045 0.00000 0.03920 0.03899 1.48676 D53 1.78883 0.00026 0.00000 0.06582 0.06498 1.85380 D54 -0.05155 0.00027 0.00000 0.01179 0.01182 -0.03973 D55 2.10631 -0.00003 0.00000 0.03068 0.03055 2.13686 D56 -2.14124 -0.00029 0.00000 0.01717 0.01724 -2.12400 D57 -2.22670 0.00048 0.00000 -0.00260 -0.00232 -2.22902 D58 -0.06885 0.00019 0.00000 0.01629 0.01641 -0.05243 D59 1.96679 -0.00007 0.00000 0.00278 0.00310 1.96989 D60 2.04445 0.00004 0.00000 -0.00552 -0.00552 2.03894 D61 -2.08088 -0.00025 0.00000 0.01337 0.01322 -2.06766 D62 -0.04524 -0.00051 0.00000 -0.00014 -0.00009 -0.04533 D63 -0.54018 -0.00076 0.00000 -0.01475 -0.01491 -0.55510 D64 -2.68507 -0.00115 0.00000 -0.04184 -0.04167 -2.72673 D65 1.56314 -0.00041 0.00000 -0.01141 -0.01125 1.55189 D66 3.00567 -0.00035 0.00000 -0.02238 -0.02256 2.98310 D67 0.86078 -0.00073 0.00000 -0.04947 -0.04932 0.81147 D68 -1.17420 0.00000 0.00000 -0.01904 -0.01890 -1.19310 D69 -1.50785 -0.00034 0.00000 0.01105 0.01147 -1.49637 D70 -1.48789 -0.00016 0.00000 0.04752 0.04731 -1.44058 D71 -1.90105 0.00031 0.00000 0.07617 0.07717 -1.82388 D72 0.68168 -0.00058 0.00000 0.02446 0.02477 0.70646 D73 0.70163 -0.00040 0.00000 0.06093 0.06061 0.76225 D74 0.28848 0.00007 0.00000 0.08959 0.09047 0.37895 D75 2.72053 -0.00059 0.00000 0.00454 0.00484 2.72537 D76 2.74048 -0.00040 0.00000 0.04101 0.04068 2.78116 D77 2.32733 0.00007 0.00000 0.06966 0.07054 2.39786 Item Value Threshold Converged? Maximum Force 0.004847 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.155658 0.001800 NO RMS Displacement 0.031601 0.001200 NO Predicted change in Energy=-4.087589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593161 -3.445237 -0.436810 2 6 0 -0.766715 -3.065781 -0.472688 3 1 0 1.069760 -4.021755 0.360058 4 1 0 -1.507774 -3.272831 0.303654 5 6 0 -0.841430 -1.821142 -1.284135 6 8 0 -1.739059 -1.078466 -1.641049 7 6 0 1.357366 -2.418105 -1.191112 8 8 0 2.544443 -2.237226 -1.426928 9 8 0 0.455872 -1.468066 -1.709156 10 6 0 -1.382574 -5.627862 -1.080112 11 6 0 -0.024487 -5.958670 -1.057451 12 1 0 -2.089827 -6.136552 -0.409830 13 1 0 0.350799 -6.724486 -0.363884 14 6 0 0.856570 -5.145459 -1.770549 15 6 0 0.409492 -4.536669 -3.054606 16 1 0 1.945958 -5.253491 -1.642496 17 1 0 1.028886 -3.642472 -3.329095 18 1 0 0.600743 -5.303177 -3.858920 19 6 0 -1.768826 -4.500516 -1.805967 20 6 0 -1.055272 -4.147198 -3.064538 21 1 0 -1.163821 -3.050762 -3.288948 22 1 0 -2.790652 -4.099324 -1.705942 23 1 0 -1.579658 -4.685345 -3.904887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412281 0.000000 3 H 1.092940 2.231589 0.000000 4 H 2.234265 1.093044 2.684726 0.000000 5 C 2.326735 1.487667 3.346448 2.252218 0.000000 6 O 3.534268 2.501988 4.533965 2.941190 1.218480 7 C 1.485927 2.333953 2.249564 3.342740 2.280290 8 O 2.499425 3.544128 2.924474 4.526351 3.414330 9 O 2.355190 2.361412 3.343625 3.341330 1.410071 10 C 3.013506 2.704164 3.266131 2.734347 3.850400 11 C 2.661584 3.043296 2.637868 3.356558 4.223496 12 H 3.800307 3.344280 3.879186 3.008113 4.576644 13 H 3.289002 3.827114 2.888902 3.976661 5.129430 14 C 2.176923 2.940162 2.418191 3.660488 3.764423 15 C 2.842150 3.195822 3.515825 4.068306 3.474689 16 H 2.559984 3.676019 2.509007 4.431566 4.436098 17 H 2.931564 3.422837 3.708824 4.446138 3.316201 18 H 3.893949 4.282808 4.434163 5.088730 4.564422 19 C 2.926976 2.200073 3.602561 2.454762 2.882953 20 C 3.180414 2.823192 4.032289 3.509130 2.937022 21 H 3.373024 2.844159 4.387136 3.615855 2.373853 22 H 3.672699 2.585623 4.379172 2.523359 3.027788 23 H 4.276280 3.881218 5.064536 4.439840 3.951833 6 7 8 9 10 6 O 0.000000 7 C 3.403663 0.000000 8 O 4.442630 1.223715 0.000000 9 O 2.230280 1.408416 2.243521 0.000000 10 C 4.597688 4.221626 5.199823 4.591240 0.000000 11 C 5.205452 3.803022 4.537076 4.563002 1.397980 12 H 5.217583 5.130340 6.141310 5.473902 1.099204 13 H 6.154365 4.499155 5.106627 5.426855 2.172591 14 C 4.826436 2.832843 3.380061 3.699668 2.392317 15 C 4.309709 2.976472 3.534797 3.350927 2.881117 16 H 5.568679 2.930802 3.082614 4.068690 3.396403 17 H 4.133418 2.485547 2.808891 2.771388 3.849005 18 H 5.314302 4.001664 4.369510 4.398926 3.429394 19 C 3.426151 3.806252 4.885739 3.762235 1.395337 20 C 3.451232 3.510030 4.391778 3.361305 2.497486 21 H 2.633709 3.340293 4.228497 2.761173 3.401214 22 H 3.199320 4.505286 5.657605 4.178929 2.170432 23 H 4.261449 4.596853 5.398313 4.394941 2.984382 11 12 13 14 15 11 C 0.000000 12 H 2.171793 0.000000 13 H 1.099250 2.510863 0.000000 14 C 1.395020 3.393387 2.174359 0.000000 15 C 2.489790 3.975055 3.468426 1.489733 0.000000 16 H 2.173064 4.311244 2.518572 1.102195 2.206494 17 H 3.410972 4.946607 4.330253 2.172033 1.121865 18 H 2.944285 4.453078 3.781253 2.109886 1.127400 19 C 2.393576 2.174593 3.393886 2.703684 2.511071 20 C 2.893500 3.474954 3.989108 2.515168 1.515692 21 H 3.838436 4.320754 4.934200 3.282571 2.176730 22 H 3.395493 2.514231 4.308284 3.794838 3.500156 23 H 3.485370 3.818599 4.519233 3.271438 2.168364 16 17 18 19 20 16 H 0.000000 17 H 2.506196 0.000000 18 H 2.593185 1.794983 0.000000 19 C 3.793852 3.298993 3.236315 0.000000 20 C 3.500495 2.160661 2.170188 1.489293 0.000000 21 H 4.151331 2.271497 2.917521 2.160336 1.124418 22 H 4.875612 4.175190 4.193583 1.102310 2.204454 23 H 4.227431 2.867686 2.266711 2.115517 1.127284 21 22 23 21 H 0.000000 22 H 2.500394 0.000000 23 H 1.795596 2.577845 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 -0.307845 -0.713484 -1.078722 2 6 0 -0.310830 0.698392 -1.112391 3 1 0 0.066980 -1.365836 -1.871476 4 1 0 0.031970 1.317646 -1.945314 5 6 0 -1.433711 1.143817 -0.244123 6 8 0 -1.886718 2.224097 0.091248 7 6 0 -1.447198 -1.136342 -0.223710 8 8 0 -1.919245 -2.218408 0.098443 9 8 0 -2.087803 0.011169 0.282728 10 6 0 2.357827 0.634367 -0.680334 11 6 0 2.315376 -0.762101 -0.631087 12 1 0 2.989029 1.145494 -1.420997 13 1 0 2.906075 -1.362604 -1.337359 14 6 0 1.348138 -1.356744 0.179426 15 6 0 0.967326 -0.700121 1.461274 16 1 0 1.155322 -2.440181 0.117597 17 1 0 -0.038212 -1.042932 1.821766 18 1 0 1.708413 -1.049864 2.235549 19 6 0 1.424403 1.343890 0.076146 20 6 0 0.980695 0.814079 1.395395 21 1 0 -0.030265 1.223393 1.668777 22 1 0 1.301935 2.429627 -0.069674 23 1 0 1.693785 1.215867 2.170533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237737 0.8685182 0.6670273 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 423.6897681035 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= 12.576992 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= -0.359664 Diff=-0.129D+02 RMSDP= 0.521D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.253007 Diff=-0.893D+00 RMSDP= 0.243D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.391981 Diff=-0.139D+00 RMSDP= 0.363D-03. It= 5 PL= 0.178D-02 DiagD=F ESCF= -1.353697 Diff= 0.383D-01 RMSDP= 0.195D-03. It= 6 PL= 0.780D-03 DiagD=F ESCF= -1.354433 Diff=-0.737D-03 RMSDP= 0.256D-03. It= 7 PL= 0.176D-03 DiagD=F ESCF= -1.355236 Diff=-0.802D-03 RMSDP= 0.628D-04. It= 8 PL= 0.142D-03 DiagD=F ESCF= -1.354968 Diff= 0.267D-03 RMSDP= 0.476D-04. 3-point extrapolation. It= 9 PL= 0.102D-03 DiagD=F ESCF= -1.355003 Diff=-0.352D-04 RMSDP= 0.121D-03. It= 10 PL= 0.390D-03 DiagD=F ESCF= -1.355020 Diff=-0.162D-04 RMSDP= 0.549D-04. It= 11 PL= 0.109D-03 DiagD=F ESCF= -1.354987 Diff= 0.323D-04 RMSDP= 0.417D-04. It= 12 PL= 0.834D-04 DiagD=F ESCF= -1.355014 Diff=-0.270D-04 RMSDP= 0.133D-03. It= 13 PL= 0.144D-04 DiagD=F ESCF= -1.355171 Diff=-0.156D-03 RMSDP= 0.135D-05. It= 14 PL= 0.122D-04 DiagD=F ESCF= -1.355051 Diff= 0.120D-03 RMSDP= 0.988D-06. It= 15 PL= 0.503D-05 DiagD=F ESCF= -1.355051 Diff=-0.152D-07 RMSDP= 0.876D-06. It= 16 PL= 0.192D-05 DiagD=F ESCF= -1.355051 Diff=-0.953D-08 RMSDP= 0.253D-06. It= 17 PL= 0.125D-05 DiagD=F ESCF= -1.355051 Diff= 0.218D-08 RMSDP= 0.183D-06. It= 18 PL= 0.866D-06 DiagD=F ESCF= -1.355051 Diff=-0.633D-09 RMSDP= 0.401D-06. It= 19 PL= 0.991D-07 DiagD=F ESCF= -1.355051 Diff=-0.155D-08 RMSDP= 0.377D-07. Energy= -0.049798179287 NIter= 20. Dipole moment= 2.057211 -0.002255 -0.718989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005745662 0.000046910 0.004129705 2 6 0.006646172 -0.003338751 0.000701369 3 1 0.000431535 0.000188506 -0.000256649 4 1 -0.000519977 -0.000994674 -0.002171976 5 6 0.001394852 -0.002680769 0.001181329 6 8 -0.003288528 0.002742129 -0.000953373 7 6 0.005972635 -0.000294318 -0.002184000 8 8 -0.007662295 -0.000042633 0.000209444 9 8 0.002464902 0.000737133 -0.000455218 10 6 -0.000807916 0.006232896 -0.000459918 11 6 0.002387208 0.003697675 -0.000095376 12 1 -0.000161798 -0.000040588 -0.000194247 13 1 0.000001515 -0.000266145 -0.000254016 14 6 0.000212305 -0.002360187 -0.000955193 15 6 0.002775909 -0.001280291 -0.001628243 16 1 -0.000048093 0.000239754 0.000176900 17 1 0.002628710 0.000605074 0.002274678 18 1 -0.000488379 0.000106761 -0.000216538 19 6 -0.001821099 -0.002560163 0.000704118 20 6 -0.004848746 -0.000755942 -0.000444047 21 1 -0.000298823 -0.000239902 0.000378515 22 1 0.000419847 0.000417041 0.000462325 23 1 0.000355728 -0.000159517 0.000050412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007662295 RMS 0.002329204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005750168 RMS 0.001516198 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 Eigenvalues --- -0.17322 -0.01111 0.00356 0.00660 0.00972 Eigenvalues --- 0.01083 0.01240 0.01387 0.01487 0.01837 Eigenvalues --- 0.01902 0.02134 0.02472 0.02559 0.02792 Eigenvalues --- 0.02823 0.03098 0.03136 0.03456 0.03557 Eigenvalues --- 0.03674 0.04104 0.04395 0.04540 0.04689 Eigenvalues --- 0.05317 0.06063 0.07793 0.08195 0.09217 Eigenvalues --- 0.10471 0.10774 0.11143 0.11440 0.11865 Eigenvalues --- 0.12499 0.14125 0.16279 0.16394 0.21574 Eigenvalues --- 0.24774 0.26871 0.28623 0.29258 0.31470 Eigenvalues --- 0.32507 0.33653 0.34653 0.35404 0.35819 Eigenvalues --- 0.36173 0.36499 0.37336 0.39146 0.41754 Eigenvalues --- 0.43768 0.48570 0.49844 0.69325 0.72140 Eigenvalues --- 0.78395 0.96889 1.046781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14824 -0.00761 -0.02370 -0.00063 -0.04828 R6 R7 R8 R9 R10 1 0.18588 0.03511 0.01437 0.01211 0.00173 R11 R12 R13 R14 R15 1 -0.00554 0.00440 0.05595 -0.06169 0.18099 R16 R17 R18 R19 R20 1 -0.00225 -0.13737 -0.00297 -0.14112 -0.01778 R21 R22 R23 R24 R25 1 -0.00711 0.04476 0.00563 0.02769 -0.00129 R26 R27 R28 A1 A2 1 0.00129 0.07305 0.00777 0.03365 0.02810 A3 A4 A5 A6 A7 1 -0.00030 0.00582 0.03797 -0.01863 0.00756 A8 A9 A10 A11 A12 1 -0.01031 0.00169 -0.02933 0.02762 -0.06882 A13 A14 A15 A16 A17 1 -0.02104 -0.03051 0.09571 0.05122 -0.01772 A18 A19 A20 A21 A22 1 -0.00466 -0.02945 0.00635 0.02218 -0.03035 A23 A24 A25 A26 A27 1 0.00269 0.02973 0.03919 0.00625 -0.00337 A28 A29 A30 A31 A32 1 0.12644 -0.09667 0.02079 -0.02743 -0.06155 A33 A34 A35 A36 A37 1 0.03425 0.24608 0.20616 0.04501 -0.00321 A38 A39 A40 A41 A42 1 -0.01540 -0.00163 -0.02994 0.02010 0.20240 A43 A44 A45 A46 A47 1 -0.11496 -0.08655 -0.02383 0.25182 0.22235 A48 D1 D2 D3 D4 1 0.18745 0.00764 0.11244 0.05290 -0.11497 D5 D6 D7 D8 D9 1 -0.01017 -0.06970 0.00745 0.03796 0.02424 D10 D11 D12 D13 D14 1 -0.11925 -0.08875 -0.10247 0.00587 -0.01967 D15 D16 D17 D18 D19 1 0.10313 0.07759 -0.07098 0.02142 -0.03109 D20 D21 D22 D23 D24 1 0.06131 0.04326 0.02316 -0.02375 0.03658 D25 D26 D27 D28 D29 1 -0.05084 -0.02589 0.04650 -0.05949 -0.02275 D30 D31 D32 D33 D34 1 -0.01814 -0.03408 -0.02139 -0.03733 -0.08680 D35 D36 D37 D38 D39 1 -0.01764 -0.09564 -0.02648 0.11910 0.00704 D40 D41 D42 D43 D44 1 0.10960 -0.00246 -0.03024 -0.05375 -0.06468 D45 D46 D47 D48 D49 1 0.07848 0.05496 0.04403 -0.20052 -0.11618 D50 D51 D52 D53 D54 1 -0.13375 -0.04941 -0.12804 -0.04370 -0.04983 D55 D56 D57 D58 D59 1 0.19289 0.08294 -0.18339 0.05933 -0.05062 D60 D61 D62 D63 D64 1 -0.13519 0.10752 -0.00242 0.12716 0.00961 D65 D66 D67 D68 D69 1 0.07254 0.05899 -0.05856 0.00437 0.03280 D70 D71 D72 D73 D74 1 -0.00931 -0.10910 0.15690 0.11479 0.01500 D75 D76 D77 1 0.07361 0.03150 -0.06828 RFO step: Lambda0=1.877290193D-04 Lambda=-1.16983874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.02595471 RMS(Int)= 0.00070592 Iteration 2 RMS(Cart)= 0.00094248 RMS(Int)= 0.00026052 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00026052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66882 -0.00452 0.00000 -0.00778 -0.00772 2.66110 R2 2.06536 -0.00010 0.00000 -0.00112 -0.00112 2.06424 R3 2.80800 0.00222 0.00000 0.00046 0.00032 2.80831 R4 2.06555 -0.00100 0.00000 -0.00078 -0.00078 2.06477 R5 2.81128 0.00197 0.00000 0.00633 0.00674 2.81802 R6 5.37468 -0.00003 0.00000 0.05065 0.05032 5.42500 R7 2.30259 0.00466 0.00000 0.00494 0.00518 2.30777 R8 2.66465 0.00152 0.00000 -0.00154 -0.00166 2.66299 R9 4.48593 -0.00011 0.00000 0.07288 0.07291 4.55884 R10 4.97699 -0.00033 0.00000 0.01887 0.01909 4.99608 R11 2.31249 -0.00575 0.00000 -0.00513 -0.00509 2.30739 R12 2.66152 -0.00058 0.00000 -0.00127 -0.00153 2.65999 R13 4.69700 0.00019 0.00000 0.00516 0.00487 4.70187 R14 5.30803 -0.00163 0.00000 0.01110 0.01120 5.31924 R15 2.64180 0.00238 0.00000 0.00617 0.00614 2.64794 R16 2.07720 0.00000 0.00000 0.00042 0.00042 2.07762 R17 2.63680 -0.00450 0.00000 -0.00736 -0.00739 2.62942 R18 2.07728 0.00003 0.00000 0.00079 0.00079 2.07808 R19 2.63621 -0.00257 0.00000 -0.00651 -0.00650 2.62970 R20 2.81519 -0.00143 0.00000 -0.00109 -0.00112 2.81407 R21 2.08285 -0.00005 0.00000 0.00034 0.00034 2.08319 R22 2.12002 -0.00043 0.00000 0.00676 0.00679 2.12681 R23 2.13048 0.00000 0.00000 0.00087 0.00087 2.13135 R24 2.86424 0.00348 0.00000 0.01656 0.01676 2.88101 R25 2.81436 -0.00060 0.00000 -0.00104 -0.00099 2.81337 R26 2.08306 -0.00020 0.00000 -0.00110 -0.00110 2.08196 R27 2.12484 -0.00280 0.00000 -0.00535 -0.00526 2.11958 R28 2.13026 -0.00013 0.00000 0.00136 0.00136 2.13162 A1 2.18970 0.00040 0.00000 0.00682 0.00690 2.19659 A2 1.87192 0.00005 0.00000 0.00167 0.00167 1.87359 A3 2.10653 -0.00022 0.00000 -0.00099 -0.00113 2.10540 A4 2.19430 -0.00033 0.00000 0.00983 0.00997 2.20427 A5 1.86190 0.00087 0.00000 -0.00059 -0.00075 1.86115 A6 1.73252 0.00237 0.00000 0.04293 0.04298 1.77550 A7 2.10812 -0.00049 0.00000 -0.00815 -0.00802 2.10010 A8 2.22639 -0.00209 0.00000 -0.05545 -0.05548 2.17091 A9 2.35563 0.00037 0.00000 0.00038 0.00040 2.35603 A10 1.90466 -0.00043 0.00000 -0.00053 -0.00064 1.90401 A11 2.02289 0.00006 0.00000 0.00013 0.00014 2.02303 A12 1.57089 0.00169 0.00000 0.05410 0.05402 1.62490 A13 2.34464 0.00136 0.00000 0.00552 0.00536 2.35001 A14 1.90054 0.00055 0.00000 0.00083 0.00086 1.90140 A15 1.59898 -0.00050 0.00000 0.01037 0.01057 1.60955 A16 2.03793 -0.00192 0.00000 -0.00629 -0.00617 2.03175 A17 1.50204 0.00046 0.00000 -0.02435 -0.02521 1.47683 A18 1.88506 -0.00103 0.00000 -0.00073 -0.00064 1.88442 A19 2.10095 -0.00025 0.00000 -0.00447 -0.00446 2.09650 A20 2.05843 0.00095 0.00000 0.00479 0.00468 2.06310 A21 2.10947 -0.00061 0.00000 0.00145 0.00149 2.11096 A22 2.10220 -0.00037 0.00000 -0.00639 -0.00634 2.09586 A23 2.05706 0.00084 0.00000 0.00708 0.00701 2.06407 A24 2.10950 -0.00042 0.00000 -0.00074 -0.00073 2.10877 A25 2.08206 -0.00018 0.00000 0.00755 0.00740 2.08946 A26 2.10332 0.00063 0.00000 0.00349 0.00341 2.10673 A27 2.02285 0.00005 0.00000 -0.00247 -0.00251 2.02034 A28 1.95080 -0.00277 0.00000 -0.00676 -0.00660 1.94420 A29 1.86103 0.00138 0.00000 -0.00758 -0.00759 1.85344 A30 1.98305 -0.00056 0.00000 -0.00037 -0.00076 1.98229 A31 1.84804 0.00123 0.00000 0.00045 0.00021 1.84825 A32 1.90408 0.00158 0.00000 0.01835 0.01848 1.92256 A33 1.91131 -0.00073 0.00000 -0.00487 -0.00468 1.90663 A34 1.82878 -0.00362 0.00000 0.00362 0.00408 1.83286 A35 2.13053 -0.00299 0.00000 -0.00515 -0.00488 2.12565 A36 2.09284 -0.00068 0.00000 0.00065 0.00052 2.09336 A37 2.09839 0.00061 0.00000 0.00616 0.00609 2.10448 A38 2.02026 0.00056 0.00000 0.00259 0.00248 2.02273 A39 1.97853 0.00079 0.00000 0.00545 0.00534 1.98387 A40 1.92321 0.00074 0.00000 0.01170 0.01196 1.93517 A41 1.90897 -0.00066 0.00000 -0.00870 -0.00870 1.90027 A42 1.93237 -0.00349 0.00000 -0.00292 -0.00332 1.92904 A43 1.86904 0.00126 0.00000 -0.00052 -0.00047 1.86857 A44 1.84608 0.00146 0.00000 -0.00645 -0.00630 1.83978 A45 0.94578 0.00143 0.00000 -0.00499 -0.00482 0.94096 A46 1.35282 -0.00453 0.00000 -0.01663 -0.01596 1.33686 A47 1.90015 -0.00409 0.00000 -0.02436 -0.02455 1.87560 A48 2.24777 -0.00307 0.00000 -0.00026 -0.00169 2.24608 D1 0.03467 -0.00044 0.00000 0.00448 0.00458 0.03925 D2 2.66810 -0.00044 0.00000 0.00352 0.00389 2.67199 D3 -2.60819 0.00015 0.00000 0.02542 0.02527 -2.58292 D4 -2.60664 -0.00081 0.00000 -0.00997 -0.01002 -2.61666 D5 0.02680 -0.00081 0.00000 -0.01093 -0.01071 0.01608 D6 1.03369 -0.00022 0.00000 0.01098 0.01066 1.04436 D7 3.09097 0.00002 0.00000 0.02223 0.02236 3.11333 D8 -0.03673 0.00060 0.00000 0.01687 0.01674 -0.01998 D9 -1.54449 0.00028 0.00000 0.03906 0.03978 -1.50471 D10 0.42104 -0.00053 0.00000 0.00597 0.00597 0.42700 D11 -2.70666 0.00005 0.00000 0.00061 0.00035 -2.70631 D12 2.06876 -0.00028 0.00000 0.02280 0.02339 2.09215 D13 3.13424 0.00039 0.00000 0.01758 0.01725 -3.13169 D14 -0.00853 0.00072 0.00000 0.00152 0.00131 -0.00721 D15 -0.48514 0.00042 0.00000 0.02286 0.02278 -0.46236 D16 2.65528 0.00075 0.00000 0.00681 0.00684 2.66212 D17 -2.22939 0.00018 0.00000 0.02766 0.02733 -2.20206 D18 1.22655 0.00050 0.00000 -0.03631 -0.03691 1.18964 D19 1.42415 0.00002 0.00000 0.02133 0.02149 1.44564 D20 -1.40310 0.00035 0.00000 -0.04264 -0.04276 -1.44585 D21 -0.01449 -0.00035 0.00000 0.00908 0.00920 -0.00529 D22 3.12617 -0.00009 0.00000 -0.00354 -0.00333 3.12284 D23 -1.62143 -0.00047 0.00000 -0.00293 -0.00255 -1.62399 D24 1.80053 -0.00009 0.00000 -0.06394 -0.06310 1.73743 D25 0.03122 -0.00017 0.00000 -0.01591 -0.01589 0.01533 D26 -3.09924 0.00026 0.00000 -0.02030 -0.02045 -3.11969 D27 1.60830 -0.00058 0.00000 -0.01331 -0.01338 1.59492 D28 0.02134 0.00160 0.00000 -0.02747 -0.02786 -0.00652 D29 -1.87810 0.00101 0.00000 -0.02750 -0.02774 -1.90584 D30 -0.00868 -0.00008 0.00000 0.00262 0.00269 -0.00599 D31 -2.97010 -0.00033 0.00000 0.00303 0.00309 -2.96701 D32 2.95338 0.00045 0.00000 0.01375 0.01383 2.96721 D33 -0.00804 0.00020 0.00000 0.01416 0.01423 0.00619 D34 0.60637 -0.00129 0.00000 -0.02551 -0.02551 0.58086 D35 -2.94967 0.00018 0.00000 0.00096 0.00101 -2.94866 D36 -2.71567 -0.00072 0.00000 -0.01496 -0.01491 -2.73059 D37 0.01148 0.00075 0.00000 0.01152 0.01160 0.02308 D38 -0.61251 0.00077 0.00000 0.01777 0.01790 -0.59461 D39 2.95180 -0.00060 0.00000 -0.00461 -0.00455 2.94725 D40 2.71005 0.00051 0.00000 0.01879 0.01891 2.72896 D41 -0.00883 -0.00086 0.00000 -0.00359 -0.00355 -0.01238 D42 2.77785 -0.00226 0.00000 -0.02443 -0.02435 2.75350 D43 -1.49349 -0.00143 0.00000 -0.03182 -0.03183 -1.52532 D44 0.61368 -0.00173 0.00000 -0.04333 -0.04326 0.57042 D45 -0.76752 -0.00081 0.00000 -0.00179 -0.00172 -0.76924 D46 1.24432 0.00002 0.00000 -0.00918 -0.00919 1.23513 D47 -2.93169 -0.00029 0.00000 -0.02069 -0.02062 -2.95231 D48 -0.72112 0.00214 0.00000 0.01358 0.01335 -0.70777 D49 -0.35408 -0.00059 0.00000 0.01882 0.01867 -0.33541 D50 -2.74091 0.00120 0.00000 0.02578 0.02555 -2.71535 D51 -2.37386 -0.00153 0.00000 0.03102 0.03088 -2.34299 D52 1.48676 0.00059 0.00000 0.02200 0.02151 1.50827 D53 1.85380 -0.00214 0.00000 0.02724 0.02683 1.88063 D54 -0.03973 0.00058 0.00000 0.03104 0.03104 -0.00869 D55 2.13686 -0.00287 0.00000 0.04038 0.04016 2.17703 D56 -2.12400 -0.00107 0.00000 0.03421 0.03424 -2.08976 D57 -2.22902 0.00340 0.00000 0.02585 0.02571 -2.20331 D58 -0.05243 -0.00004 0.00000 0.03519 0.03484 -0.01760 D59 1.96989 0.00176 0.00000 0.02902 0.02891 1.99880 D60 2.03894 0.00145 0.00000 0.01778 0.01772 2.05665 D61 -2.06766 -0.00199 0.00000 0.02712 0.02684 -2.04082 D62 -0.04533 -0.00019 0.00000 0.02095 0.02092 -0.02441 D63 -0.55510 0.00081 0.00000 0.00078 0.00082 -0.55427 D64 -2.72673 0.00197 0.00000 -0.01655 -0.01652 -2.74325 D65 1.55189 0.00133 0.00000 -0.00711 -0.00710 1.54478 D66 2.98310 -0.00063 0.00000 -0.02540 -0.02535 2.95775 D67 0.81147 0.00053 0.00000 -0.04274 -0.04270 0.76876 D68 -1.19310 -0.00011 0.00000 -0.03330 -0.03328 -1.22638 D69 -1.49637 0.00032 0.00000 0.01219 0.01246 -1.48392 D70 -1.44058 0.00026 0.00000 0.04683 0.04646 -1.39412 D71 -1.82388 0.00047 0.00000 0.08033 0.08082 -1.74306 D72 0.70646 -0.00067 0.00000 0.02575 0.02586 0.73232 D73 0.76225 -0.00072 0.00000 0.06039 0.05987 0.82212 D74 0.37895 -0.00052 0.00000 0.09389 0.09423 0.47318 D75 2.72537 -0.00011 0.00000 0.02011 0.02022 2.74559 D76 2.78116 -0.00016 0.00000 0.05475 0.05423 2.83539 D77 2.39786 0.00004 0.00000 0.08825 0.08858 2.48645 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.126195 0.001800 NO RMS Displacement 0.025980 0.001200 NO Predicted change in Energy=-1.319200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588326 -3.447859 -0.411482 2 6 0 -0.765209 -3.065543 -0.480679 3 1 0 1.049323 -4.027109 0.391747 4 1 0 -1.532552 -3.263765 0.271473 5 6 0 -0.815457 -1.818706 -1.297163 6 8 0 -1.701267 -1.063179 -1.665802 7 6 0 1.374282 -2.433066 -1.160446 8 8 0 2.561700 -2.266262 -1.390882 9 8 0 0.492557 -1.472703 -1.691127 10 6 0 -1.376808 -5.621546 -1.070337 11 6 0 -0.013486 -5.945216 -1.064051 12 1 0 -2.067871 -6.130535 -0.383237 13 1 0 0.369400 -6.705310 -0.367682 14 6 0 0.858453 -5.139257 -1.789754 15 6 0 0.401510 -4.516845 -3.063075 16 1 0 1.949678 -5.240643 -1.670670 17 1 0 1.018628 -3.612100 -3.322426 18 1 0 0.606266 -5.273307 -3.874193 19 6 0 -1.786775 -4.515490 -1.808331 20 6 0 -1.080971 -4.161187 -3.070373 21 1 0 -1.230601 -3.076484 -3.313471 22 1 0 -2.808037 -4.116647 -1.699937 23 1 0 -1.588135 -4.727833 -3.903493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408194 0.000000 3 H 1.092348 2.231202 0.000000 4 H 2.235720 1.092630 2.695040 0.000000 5 C 2.325764 1.491232 3.347666 2.250120 0.000000 6 O 3.535853 2.508024 4.536975 2.936678 1.221219 7 C 1.486095 2.332280 2.248527 3.345166 2.278395 8 O 2.499920 3.540571 2.926709 4.530048 3.407973 9 O 2.355399 2.363112 3.342655 3.340774 1.409194 10 C 3.003457 2.693492 3.250543 2.717323 3.850734 11 C 2.650437 3.032808 2.632118 3.358775 4.210176 12 H 3.775305 3.331756 3.839518 2.988910 4.582103 13 H 3.265094 3.814186 2.865622 3.983739 5.113386 14 C 2.198506 2.941130 2.456064 3.671925 3.751090 15 C 2.865062 3.183752 3.548986 4.053396 3.446651 16 H 2.579323 3.676649 2.556729 4.450381 4.415329 17 H 2.947156 3.399459 3.737412 4.421082 3.268304 18 H 3.914454 4.274471 4.466268 5.079306 4.538353 19 C 2.955018 2.215537 3.622473 2.440703 2.911596 20 C 3.219486 2.829603 4.067235 3.489588 2.949912 21 H 3.444990 2.870787 4.453131 3.602509 2.412435 22 H 3.693599 2.600875 4.388893 2.498144 3.068082 23 H 4.309229 3.893080 5.088839 4.424583 3.981583 6 7 8 9 10 6 O 0.000000 7 C 3.404552 0.000000 8 O 4.438004 1.221019 0.000000 9 O 2.231864 1.407607 2.236344 0.000000 10 C 4.608532 4.212246 5.183872 4.592690 0.000000 11 C 5.200480 3.777616 4.502566 4.544521 1.401231 12 H 5.239987 5.111139 6.113990 5.473734 1.099429 13 H 6.148693 4.459858 5.055518 5.398783 2.171983 14 C 4.814763 2.825876 3.363666 3.686085 2.397197 15 C 4.278067 2.984697 3.539460 3.340259 2.890291 16 H 5.548030 2.910996 3.049556 4.039925 3.401616 17 H 4.079121 2.488125 2.814820 2.741332 3.853296 18 H 5.284589 4.002654 4.362668 4.384438 3.451877 19 C 3.456310 3.840381 4.913504 3.803636 1.391427 20 C 3.457635 3.558439 4.436269 3.406795 2.494055 21 H 2.643811 3.440191 4.328320 2.858913 3.395639 22 H 3.248041 4.540625 5.688015 4.228999 2.170146 23 H 4.295318 4.643940 5.440007 4.451934 2.978280 11 12 13 14 15 11 C 0.000000 12 H 2.172176 0.000000 13 H 1.099671 2.504176 0.000000 14 C 1.391579 3.394745 2.171171 0.000000 15 C 2.491698 3.985394 3.472111 1.489141 0.000000 16 H 2.172192 4.311622 2.517996 1.102376 2.204428 17 H 3.407190 4.950537 4.326657 2.169550 1.125461 18 H 2.955072 4.480247 3.795043 2.103913 1.127862 19 C 2.396377 2.172160 3.394094 2.717841 2.522493 20 C 2.889223 3.474622 3.985056 2.521501 1.524563 21 H 3.843290 4.314454 4.940248 3.307701 2.191146 22 H 3.399636 2.517397 4.309546 3.807485 3.509913 23 H 3.467559 3.819675 4.499368 3.259287 2.170139 16 17 18 19 20 16 H 0.000000 17 H 2.499461 0.000000 18 H 2.580956 1.798361 0.000000 19 C 3.808658 3.313440 3.250956 0.000000 20 C 3.508450 2.184798 2.174789 1.488771 0.000000 21 H 4.182888 2.312141 2.917965 2.155345 1.121635 22 H 4.888770 4.186932 4.209835 1.101726 2.205184 23 H 4.214806 2.894428 2.261370 2.115242 1.128004 21 22 23 21 H 0.000000 22 H 2.484700 0.000000 23 H 1.789668 2.591789 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 -0.325435 -0.718164 -1.087043 2 6 0 -0.301902 0.689571 -1.114241 3 1 0 0.038083 -1.379544 -1.876763 4 1 0 0.049527 1.314764 -1.938542 5 6 0 -1.419198 1.152175 -0.241648 6 8 0 -1.862957 2.240984 0.088427 7 6 0 -1.463072 -1.125714 -0.222079 8 8 0 -1.942275 -2.196217 0.117443 9 8 0 -2.091816 0.029180 0.280172 10 6 0 2.358968 0.575729 -0.712103 11 6 0 2.281251 -0.820206 -0.618437 12 1 0 2.990693 1.042758 -1.481227 13 1 0 2.847742 -1.451992 -1.317873 14 6 0 1.317160 -1.371703 0.219937 15 6 0 0.946062 -0.670179 1.479973 16 1 0 1.095747 -2.451188 0.189584 17 1 0 -0.074754 -0.981100 1.837637 18 1 0 1.671315 -1.029572 2.265413 19 6 0 1.472483 1.336007 0.044329 20 6 0 1.027070 0.848864 1.378772 21 1 0 0.050483 1.321104 1.663961 22 1 0 1.372807 2.419232 -0.130282 23 1 0 1.774410 1.225679 2.135003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195457 0.8673030 0.6668961 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 423.2924630142 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= 12.572638 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.371923 Diff=-0.129D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.268130 Diff=-0.896D+00 RMSDP= 0.244D-02. It= 4 PL= 0.341D-02 DiagD=F ESCF= -1.408035 Diff=-0.140D+00 RMSDP= 0.363D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.369516 Diff= 0.385D-01 RMSDP= 0.197D-03. It= 6 PL= 0.715D-03 DiagD=F ESCF= -1.370263 Diff=-0.746D-03 RMSDP= 0.258D-03. It= 7 PL= 0.158D-03 DiagD=F ESCF= -1.371070 Diff=-0.807D-03 RMSDP= 0.621D-04. It= 8 PL= 0.114D-03 DiagD=F ESCF= -1.370798 Diff= 0.272D-03 RMSDP= 0.466D-04. 3-point extrapolation. It= 9 PL= 0.841D-04 DiagD=F ESCF= -1.370832 Diff=-0.336D-04 RMSDP= 0.120D-03. It= 10 PL= 0.329D-03 DiagD=F ESCF= -1.370847 Diff=-0.151D-04 RMSDP= 0.538D-04. It= 11 PL= 0.882D-04 DiagD=F ESCF= -1.370817 Diff= 0.300D-04 RMSDP= 0.405D-04. It= 12 PL= 0.704D-04 DiagD=F ESCF= -1.370842 Diff=-0.255D-04 RMSDP= 0.129D-03. It= 13 PL= 0.103D-04 DiagD=F ESCF= -1.370988 Diff=-0.146D-03 RMSDP= 0.183D-05. It= 14 PL= 0.803D-05 DiagD=F ESCF= -1.370875 Diff= 0.113D-03 RMSDP= 0.141D-05. It= 15 PL= 0.433D-05 DiagD=F ESCF= -1.370875 Diff=-0.314D-07 RMSDP= 0.145D-05. It= 16 PL= 0.239D-05 DiagD=F ESCF= -1.370875 Diff=-0.265D-07 RMSDP= 0.525D-06. It= 17 PL= 0.131D-05 DiagD=F ESCF= -1.370875 Diff= 0.301D-08 RMSDP= 0.390D-06. 3-point extrapolation. It= 18 PL= 0.910D-06 DiagD=F ESCF= -1.370875 Diff=-0.230D-08 RMSDP= 0.905D-06. It= 19 PL= 0.326D-05 DiagD=F ESCF= -1.370875 Diff=-0.138D-08 RMSDP= 0.462D-06. It= 20 PL= 0.105D-05 DiagD=F ESCF= -1.370875 Diff= 0.257D-08 RMSDP= 0.347D-06. It= 21 PL= 0.680D-06 DiagD=F ESCF= -1.370875 Diff=-0.189D-08 RMSDP= 0.921D-06. It= 22 PL= 0.238D-06 DiagD=F ESCF= -1.370875 Diff=-0.781D-08 RMSDP= 0.369D-07. Energy= -0.050379726311 NIter= 23. Dipole moment= 2.027403 -0.037913 -0.731801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008208627 0.004104684 0.004925950 2 6 0.009174035 0.002776800 0.003309757 3 1 0.000295882 -0.001288787 -0.001292664 4 1 -0.000440712 -0.001644248 -0.002000822 5 6 -0.002736101 -0.000403522 0.000239143 6 8 0.001134830 -0.001576389 0.000659662 7 6 0.002003711 -0.001275481 -0.001754448 8 8 -0.001487214 0.000193163 -0.000085689 9 8 0.000368262 0.001040918 -0.001068406 10 6 -0.003098614 0.006379524 -0.002314071 11 6 0.005065104 0.003865786 -0.000851731 12 1 -0.000003699 0.000260944 0.000075837 13 1 0.000042558 0.000002012 -0.000116284 14 6 -0.001452588 -0.006028184 -0.001215204 15 6 -0.001341469 0.000627565 -0.000636240 16 1 -0.000258756 0.000303268 0.000499023 17 1 -0.000764693 -0.000684752 0.002508919 18 1 -0.000798205 0.000812378 -0.000457667 19 6 -0.000003433 -0.006427199 -0.000801645 20 6 0.000511460 -0.002519078 -0.001142420 21 1 0.001262697 0.001466271 0.000656872 22 1 0.000325181 0.000348631 0.000420924 23 1 0.000410390 -0.000334301 0.000441205 ------------------------------------------------------------------- Cartesian Forces: Max 0.009174035 RMS 0.002555668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006700947 RMS 0.001183941 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.17966 -0.00336 0.00436 0.00681 0.01004 Eigenvalues --- 0.01128 0.01244 0.01392 0.01525 0.01884 Eigenvalues --- 0.01989 0.02136 0.02498 0.02643 0.02790 Eigenvalues --- 0.02873 0.03115 0.03138 0.03489 0.03556 Eigenvalues --- 0.03771 0.04113 0.04398 0.04575 0.04687 Eigenvalues --- 0.05367 0.06060 0.07789 0.08402 0.09249 Eigenvalues --- 0.10449 0.10784 0.11161 0.11498 0.11850 Eigenvalues --- 0.12479 0.14134 0.16283 0.16461 0.21565 Eigenvalues --- 0.24800 0.26942 0.28627 0.29251 0.31479 Eigenvalues --- 0.32495 0.33645 0.34648 0.35408 0.35795 Eigenvalues --- 0.36170 0.36498 0.37336 0.39142 0.41739 Eigenvalues --- 0.43760 0.48561 0.49846 0.69297 0.72130 Eigenvalues --- 0.78341 0.96756 1.047021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14944 -0.00792 -0.02270 -0.00097 -0.04651 R6 R7 R8 R9 R10 1 0.22290 0.03609 0.01273 0.07236 0.02260 R11 R12 R13 R14 R15 1 -0.00510 0.00498 0.04967 -0.04959 0.18088 R16 R17 R18 R19 R20 1 -0.00209 -0.14013 -0.00263 -0.14266 -0.01745 R21 R22 R23 R24 R25 1 -0.00669 0.04727 0.00605 0.02635 -0.00292 R26 R27 R28 A1 A2 1 0.00055 0.06787 0.00879 0.03529 0.02753 A3 A4 A5 A6 A7 1 -0.00026 0.01387 0.03804 0.00926 -0.00326 A8 A9 A10 A11 A12 1 -0.04642 -0.00094 -0.02917 0.02963 -0.02775 A13 A14 A15 A16 A17 1 -0.01989 -0.03035 0.09483 0.05010 -0.03579 A18 A19 A20 A21 A22 1 -0.00507 -0.03028 0.00662 0.02405 -0.03161 A23 A24 A25 A26 A27 1 0.00373 0.02967 0.04157 0.00717 -0.00620 A28 A29 A30 A31 A32 1 0.12179 -0.10250 0.01982 -0.02414 -0.05330 A33 A34 A35 A36 A37 1 0.03264 0.24616 0.19163 0.04457 -0.00042 A38 A39 A40 A41 A42 1 -0.01411 0.00052 -0.02359 0.01786 0.19518 A43 A44 A45 A46 A47 1 -0.11370 -0.09029 -0.02968 0.23454 0.19976 A48 D1 D2 D3 D4 1 0.18896 0.01667 0.11368 0.07379 -0.11356 D5 D6 D7 D8 D9 1 -0.01656 -0.05644 0.02663 0.04894 0.05472 D10 D11 D12 D13 D14 1 -0.10672 -0.08440 -0.07863 0.01700 -0.02027 D15 D16 D17 D18 D19 1 0.11200 0.07473 -0.05241 -0.01423 -0.02029 D20 D21 D22 D23 D24 1 0.01789 0.05075 0.02125 -0.02096 -0.02267 D25 D26 D27 D28 D29 1 -0.06179 -0.04377 0.02935 -0.09905 -0.06006 D30 D31 D32 D33 D34 1 -0.01370 -0.02793 -0.00876 -0.02299 -0.09808 D35 D36 D37 D38 D39 1 -0.01187 -0.09858 -0.01238 0.12269 0.00189 D40 D41 D42 D43 D44 1 0.11497 -0.00582 -0.04694 -0.07252 -0.08932 D45 D46 D47 D48 D49 1 0.07037 0.04480 0.02800 -0.17965 -0.08593 D50 D51 D52 D53 D54 1 -0.10526 -0.01153 -0.10263 -0.00891 -0.02389 D55 D56 D57 D58 D59 1 0.21900 0.10712 -0.15873 0.08417 -0.02771 D60 D61 D62 D63 D64 1 -0.11827 0.12462 0.01274 0.11722 -0.00859 D65 D66 D67 D68 D69 1 0.06183 0.03274 -0.09308 -0.02266 0.04511 D70 D71 D72 D73 D74 1 0.03329 -0.02891 0.17617 0.16436 0.10216 D75 D76 D77 1 0.08791 0.07610 0.01390 RFO step: Lambda0=4.293911507D-04 Lambda=-3.48316149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.063 Iteration 1 RMS(Cart)= 0.02480726 RMS(Int)= 0.00079675 Iteration 2 RMS(Cart)= 0.00105200 RMS(Int)= 0.00034402 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00034402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66110 -0.00670 0.00000 -0.00239 -0.00222 2.65889 R2 2.06424 -0.00014 0.00000 0.00014 0.00014 2.06438 R3 2.80831 0.00081 0.00000 0.00330 0.00335 2.81167 R4 2.06477 -0.00077 0.00000 -0.00093 -0.00093 2.06384 R5 2.81802 -0.00130 0.00000 -0.00076 -0.00066 2.81736 R6 5.42500 0.00260 0.00000 0.00608 0.00607 5.43107 R7 2.30777 -0.00208 0.00000 0.00065 0.00087 2.30864 R8 2.66299 0.00048 0.00000 0.00129 0.00117 2.66416 R9 4.55884 0.00076 0.00000 0.03672 0.03617 4.59501 R10 4.99608 -0.00075 0.00000 0.00107 0.00129 4.99737 R11 2.30739 -0.00117 0.00000 0.00690 0.00735 2.31474 R12 2.65999 0.00036 0.00000 -0.00070 -0.00074 2.65926 R13 4.70187 0.00130 0.00000 -0.03011 -0.03064 4.67123 R14 5.31924 -0.00045 0.00000 0.00854 0.00895 5.32819 R15 2.64794 0.00273 0.00000 0.00249 0.00236 2.65031 R16 2.07762 -0.00007 0.00000 0.00014 0.00014 2.07776 R17 2.62942 -0.00586 0.00000 -0.00378 -0.00381 2.62561 R18 2.07808 -0.00006 0.00000 -0.00012 -0.00012 2.07796 R19 2.62970 -0.00488 0.00000 -0.00069 -0.00078 2.62892 R20 2.81407 -0.00099 0.00000 0.00095 0.00099 2.81505 R21 2.08319 -0.00023 0.00000 0.00024 0.00024 2.08343 R22 2.12681 -0.00099 0.00000 -0.00526 -0.00516 2.12165 R23 2.13135 -0.00036 0.00000 -0.00196 -0.00196 2.12939 R24 2.88101 -0.00273 0.00000 -0.01251 -0.01246 2.86855 R25 2.81337 -0.00185 0.00000 -0.00125 -0.00119 2.81218 R26 2.08196 -0.00013 0.00000 -0.00023 -0.00023 2.08173 R27 2.11958 0.00124 0.00000 0.00274 0.00259 2.12218 R28 2.13162 -0.00034 0.00000 -0.00268 -0.00268 2.12893 A1 2.19659 0.00019 0.00000 0.00326 0.00334 2.19993 A2 1.87359 0.00061 0.00000 0.00065 0.00064 1.87423 A3 2.10540 -0.00011 0.00000 -0.00182 -0.00175 2.10365 A4 2.20427 -0.00053 0.00000 0.00480 0.00492 2.20919 A5 1.86115 0.00142 0.00000 0.00005 0.00003 1.86118 A6 1.77550 0.00039 0.00000 0.02186 0.02116 1.79666 A7 2.10010 -0.00028 0.00000 -0.00449 -0.00446 2.09563 A8 2.17091 -0.00031 0.00000 -0.03044 -0.02979 2.14111 A9 2.35603 0.00010 0.00000 -0.00306 -0.00315 2.35288 A10 1.90401 -0.00015 0.00000 0.00056 0.00051 1.90452 A11 2.02303 0.00005 0.00000 0.00250 0.00266 2.02569 A12 1.62490 -0.00099 0.00000 0.03286 0.03169 1.65659 A13 2.35001 0.00036 0.00000 -0.00857 -0.00867 2.34133 A14 1.90140 -0.00053 0.00000 -0.00103 -0.00109 1.90030 A15 1.60955 0.00111 0.00000 0.00453 0.00399 1.61353 A16 2.03175 0.00017 0.00000 0.00965 0.00979 2.04155 A17 1.47683 -0.00029 0.00000 -0.03542 -0.03542 1.44141 A18 1.88442 -0.00133 0.00000 -0.00016 -0.00001 1.88441 A19 2.09650 0.00001 0.00000 0.00037 0.00038 2.09688 A20 2.06310 0.00033 0.00000 -0.00019 -0.00028 2.06282 A21 2.11096 -0.00031 0.00000 0.00132 0.00135 2.11231 A22 2.09586 0.00024 0.00000 0.00200 0.00203 2.09789 A23 2.06407 -0.00018 0.00000 -0.00265 -0.00281 2.06126 A24 2.10877 -0.00001 0.00000 0.00240 0.00246 2.11123 A25 2.08946 -0.00004 0.00000 -0.00159 -0.00146 2.08801 A26 2.10673 0.00002 0.00000 0.00095 0.00094 2.10766 A27 2.02034 0.00047 0.00000 0.00026 0.00015 2.02049 A28 1.94420 -0.00032 0.00000 0.00203 0.00176 1.94596 A29 1.85344 0.00015 0.00000 0.00226 0.00212 1.85556 A30 1.98229 0.00039 0.00000 0.00740 0.00728 1.98956 A31 1.84825 0.00045 0.00000 0.01133 0.01154 1.85978 A32 1.92256 -0.00022 0.00000 -0.02168 -0.02170 1.90086 A33 1.90663 -0.00044 0.00000 0.00008 0.00037 1.90700 A34 1.83286 0.00236 0.00000 0.01217 0.01211 1.84498 A35 2.12565 0.00170 0.00000 -0.01610 -0.01725 2.10840 A36 2.09336 0.00028 0.00000 0.00368 0.00380 2.09717 A37 2.10448 -0.00002 0.00000 0.00018 0.00005 2.10453 A38 2.02273 0.00014 0.00000 0.00252 0.00234 2.02508 A39 1.98387 0.00034 0.00000 -0.00480 -0.00503 1.97884 A40 1.93517 -0.00037 0.00000 0.00561 0.00505 1.94022 A41 1.90027 -0.00020 0.00000 0.00597 0.00633 1.90660 A42 1.92904 -0.00017 0.00000 -0.02342 -0.02317 1.90587 A43 1.86857 -0.00012 0.00000 0.00854 0.00846 1.87703 A44 1.83978 0.00054 0.00000 0.00999 0.00998 1.84976 A45 0.94096 -0.00089 0.00000 -0.00145 -0.00142 0.93954 A46 1.33686 0.00265 0.00000 0.01629 0.01696 1.35383 A47 1.87560 0.00214 0.00000 0.01088 0.01085 1.88645 A48 2.24608 0.00149 0.00000 0.02749 0.02688 2.27295 D1 0.03925 -0.00037 0.00000 0.00309 0.00309 0.04234 D2 2.67199 0.00086 0.00000 0.00217 0.00241 2.67440 D3 -2.58292 0.00048 0.00000 0.01876 0.01852 -2.56440 D4 -2.61666 -0.00177 0.00000 -0.00063 -0.00096 -2.61761 D5 0.01608 -0.00054 0.00000 -0.00155 -0.00164 0.01445 D6 1.04436 -0.00092 0.00000 0.01504 0.01448 1.05884 D7 3.11333 0.00034 0.00000 0.01432 0.01487 3.12820 D8 -0.01998 0.00082 0.00000 0.00426 0.00434 -0.01564 D9 -1.50471 0.00075 0.00000 0.04018 0.04044 -1.46427 D10 0.42700 -0.00106 0.00000 0.00919 0.00945 0.43645 D11 -2.70631 -0.00058 0.00000 -0.00087 -0.00108 -2.70739 D12 2.09215 -0.00065 0.00000 0.03504 0.03501 2.12717 D13 -3.13169 0.00018 0.00000 -0.00229 -0.00258 -3.13427 D14 -0.00721 0.00010 0.00000 -0.00165 -0.00158 -0.00879 D15 -0.46236 0.00119 0.00000 0.00001 -0.00003 -0.46239 D16 2.66212 0.00112 0.00000 0.00065 0.00098 2.66310 D17 -2.20206 -0.00134 0.00000 0.01145 0.01082 -2.19124 D18 1.18964 -0.00043 0.00000 -0.04117 -0.04099 1.14865 D19 1.44564 -0.00042 0.00000 0.01315 0.01256 1.45820 D20 -1.44585 0.00049 0.00000 -0.03948 -0.03924 -1.48509 D21 -0.00529 0.00040 0.00000 0.00431 0.00429 -0.00100 D22 3.12284 0.00034 0.00000 0.00476 0.00502 3.12787 D23 -1.62399 -0.00044 0.00000 0.00395 0.00410 -1.61989 D24 1.73743 0.00067 0.00000 -0.05467 -0.05438 1.68305 D25 0.01533 -0.00077 0.00000 -0.00529 -0.00532 0.01001 D26 -3.11969 -0.00039 0.00000 -0.01319 -0.01370 -3.13340 D27 1.59492 0.00036 0.00000 -0.01251 -0.01308 1.58184 D28 -0.00652 -0.00151 0.00000 -0.07198 -0.07251 -0.07904 D29 -1.90584 -0.00088 0.00000 -0.07025 -0.07082 -1.97666 D30 -0.00599 0.00016 0.00000 0.01545 0.01544 0.00944 D31 -2.96701 -0.00016 0.00000 0.00438 0.00447 -2.96254 D32 2.96721 0.00037 0.00000 0.02553 0.02541 2.99262 D33 0.00619 0.00005 0.00000 0.01446 0.01445 0.02063 D34 0.58086 -0.00105 0.00000 -0.00620 -0.00604 0.57482 D35 -2.94866 0.00017 0.00000 0.01329 0.01341 -2.93525 D36 -2.73059 -0.00080 0.00000 0.00387 0.00393 -2.72666 D37 0.02308 0.00042 0.00000 0.02336 0.02338 0.04646 D38 -0.59461 0.00126 0.00000 -0.00214 -0.00232 -0.59693 D39 2.94725 -0.00016 0.00000 -0.00111 -0.00128 2.94597 D40 2.72896 0.00091 0.00000 -0.01325 -0.01332 2.71563 D41 -0.01238 -0.00051 0.00000 -0.01222 -0.01228 -0.02466 D42 2.75350 -0.00141 0.00000 -0.03402 -0.03423 2.71926 D43 -1.52532 -0.00095 0.00000 -0.01829 -0.01842 -1.54374 D44 0.57042 -0.00117 0.00000 -0.01232 -0.01220 0.55823 D45 -0.76924 -0.00015 0.00000 -0.03481 -0.03503 -0.80427 D46 1.23513 0.00031 0.00000 -0.01909 -0.01921 1.21592 D47 -2.95231 0.00009 0.00000 -0.01312 -0.01299 -2.96530 D48 -0.70777 -0.00101 0.00000 0.06250 0.06286 -0.64491 D49 -0.33541 -0.00033 0.00000 0.08907 0.08800 -0.24741 D50 -2.71535 -0.00129 0.00000 0.05240 0.05285 -2.66250 D51 -2.34299 -0.00061 0.00000 0.07898 0.07799 -2.26500 D52 1.50827 -0.00091 0.00000 0.05712 0.05723 1.56550 D53 1.88063 -0.00023 0.00000 0.08369 0.08237 1.96301 D54 -0.00869 0.00012 0.00000 0.01696 0.01698 0.00829 D55 2.17703 -0.00015 0.00000 -0.01363 -0.01370 2.16332 D56 -2.08976 0.00018 0.00000 0.00509 0.00509 -2.08466 D57 -2.20331 0.00042 0.00000 0.02597 0.02642 -2.17689 D58 -0.01760 0.00015 0.00000 -0.00462 -0.00426 -0.02186 D59 1.99880 0.00048 0.00000 0.01409 0.01454 2.01334 D60 2.05665 0.00025 0.00000 0.02454 0.02455 2.08120 D61 -2.04082 -0.00002 0.00000 -0.00605 -0.00614 -2.04695 D62 -0.02441 0.00031 0.00000 0.01267 0.01266 -0.01175 D63 -0.55427 0.00086 0.00000 -0.01018 -0.01031 -0.56458 D64 -2.74325 0.00123 0.00000 0.00486 0.00493 -2.73832 D65 1.54478 0.00075 0.00000 0.00022 0.00035 1.54514 D66 2.95775 -0.00026 0.00000 -0.02827 -0.02839 2.92936 D67 0.76876 0.00011 0.00000 -0.01323 -0.01315 0.75561 D68 -1.22638 -0.00038 0.00000 -0.01787 -0.01773 -1.24411 D69 -1.48392 0.00071 0.00000 0.02633 0.02703 -1.45689 D70 -1.39412 0.00015 0.00000 0.05552 0.05567 -1.33844 D71 -1.74306 -0.00038 0.00000 0.07539 0.07632 -1.66674 D72 0.73232 0.00075 0.00000 0.00649 0.00697 0.73929 D73 0.82212 0.00019 0.00000 0.03568 0.03561 0.85773 D74 0.47318 -0.00034 0.00000 0.05554 0.05626 0.52943 D75 2.74559 0.00083 0.00000 0.01063 0.01098 2.75657 D76 2.83539 0.00027 0.00000 0.03983 0.03963 2.87501 D77 2.48645 -0.00027 0.00000 0.05969 0.06027 2.54672 Item Value Threshold Converged? Maximum Force 0.006701 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.105358 0.001800 NO RMS Displacement 0.024552 0.001200 NO Predicted change in Energy=-3.472564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578362 -3.455500 -0.399030 2 6 0 -0.767867 -3.055340 -0.484179 3 1 0 1.025550 -4.039482 0.408668 4 1 0 -1.548929 -3.236884 0.257268 5 6 0 -0.792323 -1.811499 -1.305761 6 8 0 -1.666974 -1.048511 -1.686992 7 6 0 1.387627 -2.455082 -1.146032 8 8 0 2.584389 -2.322015 -1.370652 9 8 0 0.524986 -1.483074 -1.685766 10 6 0 -1.368549 -5.623067 -1.065614 11 6 0 -0.000694 -5.932774 -1.062401 12 1 0 -2.052358 -6.135821 -0.373956 13 1 0 0.392092 -6.695639 -0.374726 14 6 0 0.857820 -5.116024 -1.791245 15 6 0 0.386881 -4.502534 -3.064407 16 1 0 1.950936 -5.201998 -1.676272 17 1 0 0.963802 -3.571327 -3.310450 18 1 0 0.616490 -5.247047 -3.878479 19 6 0 -1.793096 -4.533561 -1.816083 20 6 0 -1.096646 -4.181555 -3.083212 21 1 0 -1.273919 -3.096692 -3.312974 22 1 0 -2.813612 -4.135683 -1.698742 23 1 0 -1.591014 -4.759484 -3.914350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407022 0.000000 3 H 1.092424 2.232052 0.000000 4 H 2.236937 1.092136 2.700931 0.000000 5 C 2.324581 1.490884 3.347811 2.246605 0.000000 6 O 3.534682 2.506494 4.537332 2.929685 1.221680 7 C 1.487870 2.333347 2.249115 3.347211 2.278573 8 O 2.500596 3.544181 2.923295 4.535573 3.415702 9 O 2.355633 2.363747 3.342521 3.339514 1.409812 10 C 2.988836 2.700390 3.226911 2.734305 3.862351 11 C 2.629116 3.033565 2.608021 3.377333 4.203665 12 H 3.755721 3.339376 3.805345 3.009272 4.599534 13 H 3.245579 3.822206 2.840799 4.016213 5.111212 14 C 2.184880 2.932183 2.454933 3.676957 3.725393 15 C 2.870048 3.175750 3.561539 4.047561 3.424182 16 H 2.562335 3.663484 2.560226 4.455256 4.377012 17 H 2.939106 3.354508 3.748976 4.376560 3.193704 18 H 3.913778 4.270982 4.472714 5.082735 4.517369 19 C 2.965479 2.238348 3.624692 2.457595 2.944758 20 C 3.246173 2.851566 4.088658 3.500825 2.978105 21 H 3.471420 2.874001 4.475157 3.583562 2.431576 22 H 3.695590 2.612925 4.380593 2.496645 3.105137 23 H 4.331747 3.917620 5.104243 4.441000 4.016622 6 7 8 9 10 6 O 0.000000 7 C 3.406122 0.000000 8 O 4.449266 1.224908 0.000000 9 O 2.234622 1.407218 2.245943 0.000000 10 C 4.626200 4.199892 5.159041 4.594519 0.000000 11 C 5.198329 3.745500 4.451432 4.523799 1.402482 12 H 5.268140 5.096807 6.085881 5.478285 1.099502 13 H 6.152385 4.423610 4.992656 5.376553 2.174303 14 C 4.788540 2.788836 3.311257 3.649690 2.395903 15 C 4.248043 2.978878 3.528811 3.322177 2.886572 16 H 5.508252 2.853773 2.964619 3.982941 3.401350 17 H 3.990138 2.471909 2.819556 2.681969 3.832595 18 H 5.257806 3.981958 4.326388 4.357047 3.463232 19 C 3.489720 3.858243 4.924603 3.833531 1.389412 20 C 3.477164 3.592351 4.465509 3.444466 2.494511 21 H 2.644496 3.491580 4.388540 2.913354 3.382624 22 H 3.293257 4.558543 5.703985 4.264123 2.168264 23 H 4.328765 4.673987 5.463116 4.492093 2.985056 11 12 13 14 15 11 C 0.000000 12 H 2.173594 0.000000 13 H 1.099610 2.507735 0.000000 14 C 1.391165 3.393794 2.172236 0.000000 15 C 2.490748 3.981965 3.470464 1.489663 0.000000 16 H 2.172494 4.312125 2.520908 1.102503 2.205093 17 H 3.400060 4.929184 4.325119 2.169172 1.122730 18 H 2.963348 4.493813 3.798033 2.105220 1.126825 19 C 2.395524 2.171217 3.395163 2.714265 2.512284 20 C 2.889905 3.474567 3.984075 2.522370 1.517970 21 H 3.837908 4.298849 4.935718 3.307216 2.190076 22 H 3.398083 2.516966 4.310792 3.801189 3.498968 23 H 3.469775 3.826426 4.495592 3.260596 2.168063 16 17 18 19 20 16 H 0.000000 17 H 2.510789 0.000000 18 H 2.575362 1.803142 0.000000 19 C 3.805802 3.280170 3.250944 0.000000 20 C 3.508353 2.160894 2.168537 1.488142 0.000000 21 H 4.184591 2.287506 2.918470 2.138883 1.123007 22 H 4.882463 4.145474 4.213310 1.101603 2.206090 23 H 4.213101 2.881579 2.260990 2.120047 1.126584 21 22 23 21 H 0.000000 22 H 2.460874 0.000000 23 H 1.796407 2.606299 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 -0.330063 -0.717585 -1.088340 2 6 0 -0.305537 0.688832 -1.121507 3 1 0 0.030874 -1.385511 -1.873826 4 1 0 0.041339 1.314414 -1.946785 5 6 0 -1.418810 1.155928 -0.246761 6 8 0 -1.856497 2.248660 0.080148 7 6 0 -1.464400 -1.121960 -0.214545 8 8 0 -1.928284 -2.199660 0.137272 9 8 0 -2.092361 0.035645 0.281315 10 6 0 2.361796 0.531125 -0.730906 11 6 0 2.251094 -0.861716 -0.609692 12 1 0 2.999008 0.968348 -1.513019 13 1 0 2.807726 -1.522137 -1.290241 14 6 0 1.275605 -1.369880 0.242089 15 6 0 0.929628 -0.632020 1.489068 16 1 0 1.024674 -2.443425 0.235188 17 1 0 -0.108742 -0.878067 1.838024 18 1 0 1.633330 -1.007853 2.284862 19 6 0 1.508485 1.325632 0.024796 20 6 0 1.065078 0.875363 1.372095 21 1 0 0.102634 1.390625 1.635441 22 1 0 1.423011 2.405322 -0.176435 23 1 0 1.826025 1.238807 2.119129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159025 0.8694321 0.6682954 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 423.3720385095 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= 12.534646 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.377160 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.268037 Diff=-0.891D+00 RMSDP= 0.240D-02. It= 4 PL= 0.359D-02 DiagD=F ESCF= -1.405308 Diff=-0.137D+00 RMSDP= 0.307D-03. It= 5 PL= 0.162D-02 DiagD=F ESCF= -1.366607 Diff= 0.387D-01 RMSDP= 0.136D-03. It= 6 PL= 0.707D-03 DiagD=F ESCF= -1.367039 Diff=-0.432D-03 RMSDP= 0.150D-03. It= 7 PL= 0.115D-03 DiagD=F ESCF= -1.367358 Diff=-0.319D-03 RMSDP= 0.282D-04. It= 8 PL= 0.812D-04 DiagD=F ESCF= -1.367228 Diff= 0.130D-03 RMSDP= 0.208D-04. It= 9 PL= 0.583D-04 DiagD=F ESCF= -1.367235 Diff=-0.675D-05 RMSDP= 0.440D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= -1.367254 Diff=-0.190D-04 RMSDP= 0.455D-05. It= 11 PL= 0.106D-04 DiagD=F ESCF= -1.367243 Diff= 0.109D-04 RMSDP= 0.339D-05. 3-point extrapolation. It= 12 PL= 0.719D-05 DiagD=F ESCF= -1.367243 Diff=-0.178D-06 RMSDP= 0.790D-05. It= 13 PL= 0.265D-04 DiagD=F ESCF= -1.367243 Diff=-0.100D-06 RMSDP= 0.402D-05. It= 14 PL= 0.798D-05 DiagD=F ESCF= -1.367243 Diff= 0.194D-06 RMSDP= 0.302D-05. It= 15 PL= 0.596D-05 DiagD=F ESCF= -1.367243 Diff=-0.141D-06 RMSDP= 0.862D-05. It= 16 PL= 0.826D-06 DiagD=F ESCF= -1.367244 Diff=-0.666D-06 RMSDP= 0.146D-06. It= 17 PL= 0.851D-06 DiagD=F ESCF= -1.367244 Diff= 0.484D-06 RMSDP= 0.106D-06. It= 18 PL= 0.424D-06 DiagD=F ESCF= -1.367244 Diff=-0.187D-09 RMSDP= 0.131D-06. It= 19 PL= 0.124D-06 DiagD=F ESCF= -1.367244 Diff=-0.229D-09 RMSDP= 0.395D-07. Energy= -0.050246260962 NIter= 20. Dipole moment= 2.012872 -0.043004 -0.736213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007721494 0.006349680 0.005027396 2 6 0.009825198 0.003391072 0.003382256 3 1 0.000137913 -0.001251668 -0.001113102 4 1 -0.000609775 -0.002446803 -0.002260989 5 6 -0.003940643 -0.000759488 -0.000086669 6 8 0.002531874 -0.001994672 0.000764119 7 6 0.008384670 -0.001341872 -0.002598843 8 8 -0.010304403 0.000695330 0.001147304 9 8 0.001963981 0.000925283 -0.001155895 10 6 -0.003196628 0.005207714 -0.002725554 11 6 0.004346558 0.002807420 -0.001579117 12 1 0.000202825 0.000506030 0.000310474 13 1 0.000028583 0.000531466 0.000325351 14 6 -0.001132982 -0.007741188 -0.001971915 15 6 0.001104154 0.000803033 -0.000836835 16 1 -0.000166276 0.000149525 0.000197119 17 1 0.002410198 -0.000160810 0.001499892 18 1 -0.000044123 0.000571324 -0.000681122 19 6 -0.001676131 -0.007043749 0.000617348 20 6 -0.004059699 -0.000029500 0.002384335 21 1 0.001823147 0.001018384 -0.001099987 22 1 0.000155590 0.000117349 0.000138422 23 1 -0.000062540 -0.000303860 0.000316014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304403 RMS 0.003210488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008528899 RMS 0.001581944 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.18214 0.00094 0.00443 0.00747 0.01015 Eigenvalues --- 0.01125 0.01242 0.01397 0.01536 0.01890 Eigenvalues --- 0.01986 0.02132 0.02495 0.02663 0.02793 Eigenvalues --- 0.02872 0.03122 0.03169 0.03496 0.03558 Eigenvalues --- 0.03766 0.04114 0.04419 0.04579 0.04671 Eigenvalues --- 0.05365 0.06074 0.07775 0.08453 0.09204 Eigenvalues --- 0.10429 0.10798 0.11188 0.11541 0.11758 Eigenvalues --- 0.12462 0.14095 0.16272 0.16473 0.21699 Eigenvalues --- 0.24785 0.26917 0.28611 0.29243 0.31481 Eigenvalues --- 0.32489 0.33648 0.34646 0.35407 0.35772 Eigenvalues --- 0.36164 0.36497 0.37337 0.39140 0.41733 Eigenvalues --- 0.43737 0.48541 0.49840 0.69281 0.72110 Eigenvalues --- 0.78329 0.96556 1.047641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14856 -0.00780 -0.02295 -0.00114 -0.04712 R6 R7 R8 R9 R10 1 0.22820 0.03555 0.01144 0.08519 0.02404 R11 R12 R13 R14 R15 1 -0.00596 0.00538 0.04275 -0.04409 0.17970 R16 R17 R18 R19 R20 1 -0.00204 -0.14009 -0.00260 -0.14041 -0.01748 R21 R22 R23 R24 R25 1 -0.00643 0.05122 0.00574 0.02722 -0.00291 R26 R27 R28 A1 A2 1 0.00034 0.06412 0.00815 0.03522 0.02648 A3 A4 A5 A6 A7 1 0.00056 0.01530 0.03821 0.01718 -0.00581 A8 A9 A10 A11 A12 1 -0.05621 -0.00288 -0.02861 0.03103 -0.01768 A13 A14 A15 A16 A17 1 -0.01901 -0.02967 0.09026 0.04871 -0.04030 A18 A19 A20 A21 A22 1 -0.00571 -0.02994 0.00649 0.02420 -0.03172 A23 A24 A25 A26 A27 1 0.00481 0.02893 0.04074 0.00738 -0.00597 A28 A29 A30 A31 A32 1 0.12149 -0.10247 0.01960 -0.02268 -0.05277 A33 A34 A35 A36 A37 1 0.03275 0.25122 0.18280 0.04368 0.00012 A38 A39 A40 A41 A42 1 -0.01364 0.00150 -0.02096 0.02003 0.18886 A43 A44 A45 A46 A47 1 -0.11157 -0.08843 -0.03101 0.23392 0.19732 A48 D1 D2 D3 D4 1 0.19433 0.01716 0.11203 0.07801 -0.11450 D5 D6 D7 D8 D9 1 -0.01963 -0.05365 0.03370 0.05216 0.06416 D10 D11 D12 D13 D14 1 -0.10015 -0.08168 -0.06968 0.01972 -0.01835 D15 D16 D17 D18 D19 1 0.11338 0.07530 -0.04812 -0.02625 -0.01734 D20 D21 D22 D23 D24 1 0.00453 0.05086 0.02056 -0.02052 -0.04384 D25 D26 D27 D28 D29 1 -0.06364 -0.04885 0.02254 -0.12348 -0.08242 D30 D31 D32 D33 D34 1 -0.00895 -0.02516 -0.00136 -0.01757 -0.09965 D35 D36 D37 D38 D39 1 -0.00760 -0.09714 -0.00509 0.12109 0.00174 D40 D41 D42 D43 D44 1 0.11093 -0.00843 -0.05431 -0.07806 -0.09590 D45 D46 D47 D48 D49 1 0.06159 0.03784 0.02000 -0.15842 -0.06142 D50 D51 D52 D53 D54 1 -0.08599 0.01102 -0.08494 0.01206 -0.01434 D55 D56 D57 D58 D59 1 0.22036 0.11229 -0.14728 0.08742 -0.02064 D60 D61 D62 D63 D64 1 -0.10891 0.12579 0.01772 0.11123 -0.00688 D65 D66 D67 D68 D69 1 0.06005 0.02110 -0.09701 -0.03009 0.05311 D70 D71 D72 D73 D74 1 0.05108 -0.00026 0.17785 0.17583 0.12449 D75 D76 D77 1 0.09314 0.09112 0.03978 RFO step: Lambda0=9.878116540D-04 Lambda=-1.58772998D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.02877738 RMS(Int)= 0.00084159 Iteration 2 RMS(Cart)= 0.00108799 RMS(Int)= 0.00032806 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00032806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65889 -0.00672 0.00000 -0.00061 -0.00048 2.65841 R2 2.06438 -0.00010 0.00000 -0.00041 -0.00041 2.06397 R3 2.81167 0.00015 0.00000 0.00026 0.00025 2.81192 R4 2.06384 -0.00069 0.00000 -0.00001 -0.00001 2.06383 R5 2.81736 -0.00191 0.00000 -0.00219 -0.00192 2.81545 R6 5.43107 0.00294 0.00000 -0.01564 -0.01586 5.41521 R7 2.30864 -0.00305 0.00000 -0.00002 0.00027 2.30891 R8 2.66416 0.00103 0.00000 0.00022 0.00009 2.66424 R9 4.59501 0.00115 0.00000 -0.05326 -0.05375 4.54126 R10 4.99737 -0.00148 0.00000 -0.01426 -0.01387 4.98351 R11 2.31474 -0.00853 0.00000 -0.00373 -0.00335 2.31139 R12 2.65926 -0.00065 0.00000 0.00234 0.00223 2.66148 R13 4.67123 0.00272 0.00000 0.01962 0.01913 4.69036 R14 5.32819 -0.00171 0.00000 -0.03031 -0.03000 5.29819 R15 2.65031 0.00280 0.00000 -0.00064 -0.00072 2.64959 R16 2.07776 -0.00017 0.00000 0.00022 0.00022 2.07798 R17 2.62561 -0.00529 0.00000 0.00095 0.00090 2.62651 R18 2.07796 -0.00016 0.00000 0.00006 0.00006 2.07802 R19 2.62892 -0.00408 0.00000 -0.00024 -0.00027 2.62866 R20 2.81505 -0.00097 0.00000 -0.00061 -0.00057 2.81449 R21 2.08343 -0.00016 0.00000 -0.00058 -0.00058 2.08285 R22 2.12165 0.00148 0.00000 -0.00007 0.00001 2.12166 R23 2.12939 0.00011 0.00000 -0.00045 -0.00045 2.12894 R24 2.86855 0.00201 0.00000 0.00065 0.00076 2.86931 R25 2.81218 -0.00016 0.00000 0.00060 0.00062 2.81280 R26 2.08173 -0.00009 0.00000 0.00051 0.00051 2.08224 R27 2.12218 0.00147 0.00000 0.00088 0.00081 2.12299 R28 2.12893 -0.00005 0.00000 -0.00057 -0.00057 2.12836 A1 2.19993 -0.00005 0.00000 0.00483 0.00493 2.20486 A2 1.87423 0.00077 0.00000 -0.00296 -0.00290 1.87133 A3 2.10365 -0.00005 0.00000 -0.00170 -0.00171 2.10194 A4 2.20919 -0.00044 0.00000 -0.00374 -0.00362 2.20557 A5 1.86118 0.00128 0.00000 0.00367 0.00357 1.86475 A6 1.79666 0.00103 0.00000 -0.02656 -0.02703 1.76962 A7 2.09563 -0.00034 0.00000 0.00338 0.00352 2.09915 A8 2.14111 -0.00093 0.00000 0.03193 0.03236 2.17347 A9 2.35288 0.00050 0.00000 -0.00198 -0.00200 2.35088 A10 1.90452 -0.00030 0.00000 -0.00112 -0.00120 1.90332 A11 2.02569 -0.00021 0.00000 0.00320 0.00327 2.02896 A12 1.65659 -0.00024 0.00000 -0.04481 -0.04567 1.61092 A13 2.34133 0.00104 0.00000 0.00476 0.00449 2.34582 A14 1.90030 -0.00042 0.00000 0.00129 0.00124 1.90154 A15 1.61353 0.00137 0.00000 -0.00022 -0.00041 1.61312 A16 2.04155 -0.00062 0.00000 -0.00603 -0.00573 2.03581 A17 1.44141 -0.00059 0.00000 0.03691 0.03632 1.47773 A18 1.88441 -0.00131 0.00000 -0.00086 -0.00069 1.88372 A19 2.09688 -0.00023 0.00000 -0.00023 -0.00019 2.09668 A20 2.06282 0.00062 0.00000 0.00143 0.00132 2.06415 A21 2.11231 -0.00041 0.00000 -0.00169 -0.00163 2.11068 A22 2.09789 -0.00018 0.00000 -0.00063 -0.00060 2.09729 A23 2.06126 0.00044 0.00000 0.00106 0.00097 2.06223 A24 2.11123 -0.00029 0.00000 0.00006 0.00010 2.11134 A25 2.08801 0.00027 0.00000 -0.00111 -0.00100 2.08700 A26 2.10766 0.00010 0.00000 0.00066 0.00063 2.10830 A27 2.02049 0.00004 0.00000 0.00197 0.00189 2.02238 A28 1.94596 0.00129 0.00000 -0.00488 -0.00490 1.94106 A29 1.85556 -0.00099 0.00000 0.00553 0.00544 1.86100 A30 1.98956 -0.00055 0.00000 0.00067 0.00044 1.99000 A31 1.85978 0.00009 0.00000 -0.00155 -0.00147 1.85831 A32 1.90086 -0.00060 0.00000 0.00496 0.00493 1.90579 A33 1.90700 0.00081 0.00000 -0.00504 -0.00471 1.90229 A34 1.84498 0.00402 0.00000 -0.00839 -0.00822 1.83676 A35 2.10840 0.00248 0.00000 0.01805 0.01755 2.12595 A36 2.09717 -0.00020 0.00000 0.00108 0.00114 2.09831 A37 2.10453 0.00020 0.00000 -0.00048 -0.00049 2.10404 A38 2.02508 0.00027 0.00000 -0.00191 -0.00197 2.02310 A39 1.97884 0.00027 0.00000 0.00120 0.00104 1.97989 A40 1.94022 -0.00164 0.00000 -0.00557 -0.00577 1.93445 A41 1.90660 0.00055 0.00000 -0.00133 -0.00100 1.90560 A42 1.90587 0.00211 0.00000 0.00348 0.00355 1.90942 A43 1.87703 -0.00106 0.00000 -0.00063 -0.00074 1.87629 A44 1.84976 -0.00025 0.00000 0.00313 0.00322 1.85298 A45 0.93954 -0.00109 0.00000 0.00207 0.00218 0.94172 A46 1.35383 0.00415 0.00000 -0.00005 0.00081 1.35463 A47 1.88645 0.00358 0.00000 0.00841 0.00831 1.89476 A48 2.27295 0.00273 0.00000 -0.01155 -0.01290 2.26006 D1 0.04234 -0.00027 0.00000 -0.01176 -0.01176 0.03057 D2 2.67440 0.00072 0.00000 -0.00366 -0.00330 2.67109 D3 -2.56440 0.00054 0.00000 -0.02380 -0.02400 -2.58840 D4 -2.61761 -0.00170 0.00000 -0.01124 -0.01152 -2.62914 D5 0.01445 -0.00071 0.00000 -0.00314 -0.00307 0.01138 D6 1.05884 -0.00089 0.00000 -0.02328 -0.02376 1.03507 D7 3.12820 -0.00031 0.00000 -0.00742 -0.00697 3.12123 D8 -0.01564 0.00102 0.00000 0.00008 0.00007 -0.01558 D9 -1.46427 0.00117 0.00000 -0.03885 -0.03820 -1.50247 D10 0.43645 -0.00162 0.00000 -0.00912 -0.00897 0.42748 D11 -2.70739 -0.00030 0.00000 -0.00162 -0.00194 -2.70933 D12 2.12717 -0.00014 0.00000 -0.04056 -0.04020 2.08697 D13 -3.13427 0.00070 0.00000 -0.00266 -0.00315 -3.13742 D14 -0.00879 0.00019 0.00000 0.00522 0.00512 -0.00367 D15 -0.46239 0.00153 0.00000 0.00229 0.00218 -0.46021 D16 2.66310 0.00102 0.00000 0.01018 0.01045 2.67355 D17 -2.19124 -0.00054 0.00000 -0.02143 -0.02199 -2.21323 D18 1.14865 0.00083 0.00000 0.04494 0.04480 1.19345 D19 1.45820 0.00007 0.00000 -0.01980 -0.02019 1.43801 D20 -1.48509 0.00144 0.00000 0.04657 0.04660 -1.43849 D21 -0.00100 0.00044 0.00000 -0.00521 -0.00510 -0.00610 D22 3.12787 0.00004 0.00000 0.00098 0.00141 3.12928 D23 -1.61989 -0.00077 0.00000 -0.00321 -0.00297 -1.62286 D24 1.68305 0.00106 0.00000 0.06283 0.06332 1.74637 D25 0.01001 -0.00091 0.00000 0.00324 0.00319 0.01320 D26 -3.13340 0.00016 0.00000 0.00929 0.00883 -3.12457 D27 1.58184 0.00040 0.00000 0.01546 0.01504 1.59688 D28 -0.07904 -0.00229 0.00000 0.06348 0.06294 -0.01610 D29 -1.97666 -0.00170 0.00000 0.06211 0.06140 -1.91526 D30 0.00944 -0.00010 0.00000 -0.00591 -0.00591 0.00353 D31 -2.96254 0.00015 0.00000 -0.00916 -0.00909 -2.97162 D32 2.99262 -0.00029 0.00000 -0.00945 -0.00954 2.98308 D33 0.02063 -0.00004 0.00000 -0.01270 -0.01271 0.00792 D34 0.57482 -0.00077 0.00000 -0.00084 -0.00072 0.57410 D35 -2.93525 0.00014 0.00000 -0.00537 -0.00525 -2.94050 D36 -2.72666 -0.00095 0.00000 -0.00427 -0.00424 -2.73089 D37 0.04646 -0.00003 0.00000 -0.00880 -0.00877 0.03769 D38 -0.59693 0.00069 0.00000 0.00711 0.00697 -0.58996 D39 2.94597 -0.00049 0.00000 0.00231 0.00219 2.94816 D40 2.71563 0.00092 0.00000 0.00390 0.00384 2.71948 D41 -0.02466 -0.00026 0.00000 -0.00090 -0.00094 -0.02560 D42 2.71926 -0.00139 0.00000 0.01569 0.01556 2.73483 D43 -1.54374 -0.00119 0.00000 0.01453 0.01442 -1.52932 D44 0.55823 -0.00119 0.00000 0.01244 0.01255 0.57078 D45 -0.80427 -0.00025 0.00000 0.02001 0.01988 -0.78439 D46 1.21592 -0.00006 0.00000 0.01885 0.01873 1.23465 D47 -2.96530 -0.00005 0.00000 0.01676 0.01686 -2.94844 D48 -0.64491 -0.00180 0.00000 -0.04553 -0.04537 -0.69028 D49 -0.24741 -0.00222 0.00000 -0.06184 -0.06273 -0.31014 D50 -2.66250 -0.00134 0.00000 -0.04870 -0.04847 -2.71097 D51 -2.26500 -0.00176 0.00000 -0.06501 -0.06583 -2.33083 D52 1.56550 -0.00204 0.00000 -0.04448 -0.04467 1.52083 D53 1.96301 -0.00245 0.00000 -0.06080 -0.06203 1.90097 D54 0.00829 0.00036 0.00000 -0.02390 -0.02390 -0.01561 D55 2.16332 0.00208 0.00000 -0.02272 -0.02290 2.14042 D56 -2.08466 0.00115 0.00000 -0.02295 -0.02294 -2.10760 D57 -2.17689 -0.00046 0.00000 -0.02186 -0.02164 -2.19853 D58 -0.02186 0.00126 0.00000 -0.02067 -0.02063 -0.04249 D59 2.01334 0.00033 0.00000 -0.02091 -0.02067 1.99267 D60 2.08120 -0.00068 0.00000 -0.01998 -0.02001 2.06119 D61 -2.04695 0.00104 0.00000 -0.01879 -0.01901 -2.06596 D62 -0.01175 0.00011 0.00000 -0.01903 -0.01905 -0.03080 D63 -0.56458 0.00063 0.00000 0.02019 0.02005 -0.54453 D64 -2.73832 0.00097 0.00000 0.02394 0.02413 -2.71420 D65 1.54514 0.00076 0.00000 0.01883 0.01893 1.56407 D66 2.92936 -0.00023 0.00000 0.02426 0.02412 2.95348 D67 0.75561 0.00010 0.00000 0.02801 0.02819 0.78381 D68 -1.24411 -0.00011 0.00000 0.02290 0.02300 -1.22111 D69 -1.45689 0.00120 0.00000 -0.01689 -0.01626 -1.47315 D70 -1.33844 0.00029 0.00000 -0.05049 -0.05054 -1.38898 D71 -1.66674 -0.00058 0.00000 -0.08548 -0.08449 -1.75123 D72 0.73929 0.00191 0.00000 -0.01676 -0.01643 0.72285 D73 0.85773 0.00100 0.00000 -0.05036 -0.05071 0.80702 D74 0.52943 0.00014 0.00000 -0.08536 -0.08466 0.44477 D75 2.75657 0.00156 0.00000 -0.01417 -0.01387 2.74269 D76 2.87501 0.00065 0.00000 -0.04777 -0.04815 2.82686 D77 2.54672 -0.00021 0.00000 -0.08277 -0.08210 2.46461 Item Value Threshold Converged? Maximum Force 0.008529 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.107583 0.001800 NO RMS Displacement 0.028613 0.001200 NO Predicted change in Energy=-3.215103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588352 -3.456390 -0.409602 2 6 0 -0.763988 -3.074289 -0.474203 3 1 0 1.059616 -4.035988 0.387196 4 1 0 -1.531352 -3.279066 0.275442 5 6 0 -0.821757 -1.826854 -1.286779 6 8 0 -1.716810 -1.079014 -1.650741 7 6 0 1.369663 -2.440776 -1.166065 8 8 0 2.558117 -2.280283 -1.406643 9 8 0 0.483789 -1.479267 -1.689809 10 6 0 -1.375114 -5.604751 -1.067228 11 6 0 -0.011207 -5.929459 -1.052692 12 1 0 -2.069537 -6.107269 -0.378452 13 1 0 0.368351 -6.689959 -0.354989 14 6 0 0.861122 -5.132599 -1.786862 15 6 0 0.400792 -4.523672 -3.065730 16 1 0 1.952281 -5.230931 -1.666296 17 1 0 1.005498 -3.613388 -3.323109 18 1 0 0.603447 -5.281064 -3.874730 19 6 0 -1.783326 -4.510938 -1.821366 20 6 0 -1.074359 -4.164413 -3.083441 21 1 0 -1.216989 -3.072067 -3.303776 22 1 0 -2.802617 -4.106177 -1.714865 23 1 0 -1.581019 -4.721980 -3.920652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406769 0.000000 3 H 1.092204 2.234369 0.000000 4 H 2.234698 1.092130 2.701580 0.000000 5 C 2.326636 1.489870 3.349930 2.247884 0.000000 6 O 3.536399 2.504643 4.539320 2.929984 1.221824 7 C 1.488004 2.330768 2.247989 3.346126 2.278990 8 O 2.501458 3.540660 2.923331 4.533291 3.412259 9 O 2.357728 2.361937 3.344003 3.341000 1.409858 10 C 2.983811 2.669904 3.241030 2.689978 3.824515 11 C 2.624711 3.008875 2.608672 3.331571 4.188456 12 H 3.753998 3.303421 3.829884 2.952279 4.550161 13 H 3.241504 3.790708 2.841170 3.954807 5.092581 14 C 2.186533 2.932694 2.443048 3.662323 3.743009 15 C 2.868673 3.189583 3.548884 4.055324 3.454291 16 H 2.566823 3.667467 2.538025 4.440250 4.407614 17 H 2.947403 3.396760 3.734687 4.415535 3.267600 18 H 3.916220 4.278238 4.463443 5.078315 4.545357 19 C 2.954659 2.217625 3.631204 2.444914 2.900812 20 C 3.227278 2.844789 4.076231 3.503537 2.959052 21 H 3.432668 2.865606 4.442449 3.598955 2.403132 22 H 3.691152 2.600008 4.397775 2.502309 3.049981 23 H 4.316869 3.906461 5.099126 4.437529 3.986919 6 7 8 9 10 6 O 0.000000 7 C 3.408170 0.000000 8 O 4.447205 1.223134 0.000000 9 O 2.237043 1.408397 2.241573 0.000000 10 C 4.575974 4.189786 5.161162 4.567576 0.000000 11 C 5.176250 3.753740 4.476962 4.522737 1.402102 12 H 5.198700 5.088379 6.092469 5.445873 1.099618 13 H 6.124506 4.440273 5.034510 5.380185 2.173622 14 C 4.805811 2.808899 3.340668 3.674049 2.396154 15 C 4.283936 2.980922 3.526955 3.341923 2.883848 16 H 5.540838 2.893897 3.023372 4.028897 3.401497 17 H 4.078092 2.482031 2.803683 2.737576 3.836905 18 H 5.290269 3.998899 4.349354 4.386554 3.449861 19 C 3.436807 3.828359 4.898566 3.787895 1.389887 20 C 3.461945 3.552535 4.422271 3.402947 2.496024 21 H 2.637158 3.414544 4.298542 2.834527 3.382549 22 H 3.216645 4.525778 5.671539 4.207345 2.168622 23 H 4.294430 4.636611 5.423520 4.444691 2.993945 11 12 13 14 15 11 C 0.000000 12 H 2.173232 0.000000 13 H 1.099642 2.506666 0.000000 14 C 1.391024 3.394460 2.172200 0.000000 15 C 2.489639 3.978915 3.470153 1.489362 0.000000 16 H 2.172496 4.312949 2.521334 1.102195 2.205844 17 H 3.398921 4.934195 4.322150 2.165387 1.122733 18 H 2.960087 4.477881 3.798530 2.108941 1.126584 19 C 2.396554 2.170758 3.395306 2.716755 2.513757 20 C 2.893030 3.475921 3.988012 2.522814 1.518372 21 H 3.832230 4.300792 4.929279 3.296266 2.186559 22 H 3.399235 2.515507 4.310479 3.805484 3.501566 23 H 3.485328 3.834691 4.515190 3.268902 2.167440 16 17 18 19 20 16 H 0.000000 17 H 2.501574 0.000000 18 H 2.588253 1.801964 0.000000 19 C 3.807519 3.292168 3.241308 0.000000 20 C 3.508036 2.164920 2.165198 1.488471 0.000000 21 H 4.169690 2.287543 2.918843 2.142108 1.123438 22 H 4.886357 4.163055 4.200791 1.101875 2.205281 23 H 4.222010 2.876822 2.255343 2.119544 1.126280 21 22 23 21 H 0.000000 22 H 2.471485 0.000000 23 H 1.798685 2.595575 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 -0.320752 -0.717069 -1.091873 2 6 0 -0.301052 0.689343 -1.116702 3 1 0 0.040817 -1.383229 -1.878262 4 1 0 0.053879 1.317693 -1.936426 5 6 0 -1.416601 1.152152 -0.244308 6 8 0 -1.852714 2.244630 0.086071 7 6 0 -1.454770 -1.126386 -0.219738 8 8 0 -1.924328 -2.201826 0.125227 9 8 0 -2.085767 0.028414 0.282122 10 6 0 2.336491 0.586868 -0.715131 11 6 0 2.262425 -0.811061 -0.636389 12 1 0 2.960349 1.064104 -1.484681 13 1 0 2.830351 -1.435094 -1.341553 14 6 0 1.310390 -1.371374 0.208967 15 6 0 0.954205 -0.677178 1.477597 16 1 0 1.088441 -2.450372 0.172411 17 1 0 -0.067185 -0.978922 1.832904 18 1 0 1.683043 -1.037091 2.257630 19 6 0 1.462038 1.337169 0.062151 20 6 0 1.026746 0.837202 1.394854 21 1 0 0.038566 1.299809 1.662451 22 1 0 1.353432 2.420925 -0.104599 23 1 0 1.766051 1.214440 2.156186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150164 0.8740624 0.6714130 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 423.8100731423 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= 12.525392 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.386552 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275983 Diff=-0.889D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.412152 Diff=-0.136D+00 RMSDP= 0.292D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373772 Diff= 0.384D-01 RMSDP= 0.119D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.374132 Diff=-0.360D-03 RMSDP= 0.113D-03. It= 7 PL= 0.646D-04 DiagD=F ESCF= -1.374339 Diff=-0.207D-03 RMSDP= 0.111D-04. It= 8 PL= 0.426D-04 DiagD=F ESCF= -1.374244 Diff= 0.950D-04 RMSDP= 0.742D-05. It= 9 PL= 0.301D-04 DiagD=F ESCF= -1.374245 Diff=-0.896D-06 RMSDP= 0.119D-04. It= 10 PL= 0.966D-05 DiagD=F ESCF= -1.374246 Diff=-0.154D-05 RMSDP= 0.226D-05. It= 11 PL= 0.810D-05 DiagD=F ESCF= -1.374246 Diff= 0.645D-06 RMSDP= 0.169D-05. 3-point extrapolation. It= 12 PL= 0.573D-05 DiagD=F ESCF= -1.374246 Diff=-0.444D-07 RMSDP= 0.411D-05. It= 13 PL= 0.218D-04 DiagD=F ESCF= -1.374246 Diff=-0.224D-07 RMSDP= 0.198D-05. It= 14 PL= 0.646D-05 DiagD=F ESCF= -1.374246 Diff= 0.438D-07 RMSDP= 0.149D-05. It= 15 PL= 0.477D-05 DiagD=F ESCF= -1.374246 Diff=-0.343D-07 RMSDP= 0.403D-05. It= 16 PL= 0.467D-06 DiagD=F ESCF= -1.374246 Diff=-0.148D-06 RMSDP= 0.125D-06. It= 17 PL= 0.531D-06 DiagD=F ESCF= -1.374246 Diff= 0.104D-06 RMSDP= 0.942D-07. Energy= -0.050503586807 NIter= 18. Dipole moment= 2.023466 -0.038162 -0.724448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005500056 0.005843149 0.003599237 2 6 0.007516328 0.003061587 0.003659038 3 1 -0.000066132 -0.000894720 -0.000615913 4 1 -0.000577848 -0.001617474 -0.001563756 5 6 -0.003167160 -0.000131152 -0.000339076 6 8 0.002981807 -0.001703142 0.000830927 7 6 0.005176491 -0.000774902 -0.001900685 8 8 -0.006440781 0.000221956 0.000615317 9 8 0.000727135 0.000692745 -0.000740471 10 6 -0.002247253 0.003603855 -0.002207962 11 6 0.003082799 0.001583925 -0.001548025 12 1 0.000197896 0.000401998 0.000220562 13 1 0.000042494 0.000476844 0.000232113 14 6 -0.001460832 -0.006308850 -0.001656213 15 6 0.001236083 0.000718174 -0.000956840 16 1 -0.000109257 0.000110446 0.000136943 17 1 0.001912460 0.000106979 0.001375490 18 1 0.000404620 0.000183689 -0.000468989 19 6 -0.001583716 -0.006188738 0.000020658 20 6 -0.003319679 0.000071124 0.002190374 21 1 0.001197337 0.000527139 -0.001195198 22 1 0.000160300 0.000155187 0.000176363 23 1 -0.000163034 -0.000139816 0.000136106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516328 RMS 0.002442790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005629588 RMS 0.001519794 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 Eigenvalues --- -0.19084 0.00050 0.00399 0.00819 0.00927 Eigenvalues --- 0.01074 0.01226 0.01307 0.01554 0.01693 Eigenvalues --- 0.01897 0.02132 0.02468 0.02706 0.02835 Eigenvalues --- 0.02895 0.03131 0.03205 0.03507 0.03577 Eigenvalues --- 0.03661 0.04075 0.04407 0.04569 0.04630 Eigenvalues --- 0.05376 0.06088 0.07308 0.08940 0.09938 Eigenvalues --- 0.10442 0.10964 0.11191 0.11858 0.12264 Eigenvalues --- 0.12915 0.14126 0.16274 0.16582 0.22417 Eigenvalues --- 0.24898 0.26916 0.28668 0.29250 0.31501 Eigenvalues --- 0.32549 0.33669 0.34654 0.35411 0.35828 Eigenvalues --- 0.36172 0.36498 0.37334 0.39148 0.41744 Eigenvalues --- 0.43783 0.48603 0.50113 0.69291 0.72099 Eigenvalues --- 0.78313 0.97069 1.050641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14730 -0.00855 -0.01544 -0.00257 -0.05036 R6 R7 R8 R9 R10 1 0.18827 0.03717 0.01208 0.01877 -0.02134 R11 R12 R13 R14 R15 1 0.00151 0.00607 0.01890 -0.12558 0.17384 R16 R17 R18 R19 R20 1 -0.00073 -0.13920 -0.00239 -0.13632 -0.01699 R21 R22 R23 R24 R25 1 -0.00719 0.04136 -0.00010 0.01689 -0.00042 R26 R27 R28 A1 A2 1 0.00069 0.07432 -0.00191 0.06170 0.02081 A3 A4 A5 A6 A7 1 -0.01406 0.02263 0.04288 -0.00050 -0.00608 A8 A9 A10 A11 A12 1 -0.05060 -0.01584 -0.02808 0.04387 -0.06319 A13 A14 A15 A16 A17 1 -0.02816 -0.02773 0.11076 0.05585 -0.03341 A18 A19 A20 A21 A22 1 -0.00673 -0.02961 0.01240 0.02092 -0.02887 A23 A24 A25 A26 A27 1 0.00375 0.03365 0.03410 0.01256 -0.00151 A28 A29 A30 A31 A32 1 0.11009 -0.07912 0.03882 0.00441 -0.09736 A33 A34 A35 A36 A37 1 0.02133 0.25751 0.19415 0.05622 0.00073 A38 A39 A40 A41 A42 1 -0.01164 -0.01149 -0.02887 0.03699 0.13094 A43 A44 A45 A46 A47 1 -0.08589 -0.04668 -0.02596 0.29117 0.26140 A48 D1 D2 D3 D4 1 0.23421 -0.01951 0.10043 0.04914 -0.15888 D5 D6 D7 D8 D9 1 -0.03893 -0.09022 0.05987 0.06912 0.06705 D10 D11 D12 D13 D14 1 -0.09390 -0.08466 -0.08672 0.00644 -0.00284 D15 D16 D17 D18 D19 1 0.12626 0.11698 -0.07397 0.00540 -0.03613 D20 D21 D22 D23 D24 1 0.04324 0.04603 0.03845 -0.02008 0.00477 D25 D26 D27 D28 D29 1 -0.07080 -0.06320 0.03776 -0.12133 -0.08372 D30 D31 D32 D33 D34 1 0.01982 -0.04057 0.04742 -0.01296 -0.12326 D35 D36 D37 D38 D39 1 0.01518 -0.10032 0.03812 0.13450 0.00403 D40 D41 D42 D43 D44 1 0.07986 -0.05061 -0.10767 -0.09083 -0.09525 D45 D46 D47 D48 D49 1 0.01920 0.03603 0.03162 -0.12129 -0.00670 D50 D51 D52 D53 D54 1 -0.08644 0.02816 -0.06383 0.05077 -0.03822 D55 D56 D57 D58 D59 1 0.10373 0.05237 -0.13543 0.00652 -0.04484 D60 D61 D62 D63 D64 1 -0.09877 0.04317 -0.00818 0.14618 0.09202 D65 D66 D67 D68 D69 1 0.12596 0.01220 -0.04195 -0.00801 0.08243 D70 D71 D72 D73 D74 1 0.05586 -0.05074 0.14196 0.11539 0.00879 D75 D76 D77 1 0.08118 0.05461 -0.05199 RFO step: Lambda0=1.075222799D-03 Lambda=-9.60866247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01801450 RMS(Int)= 0.00026354 Iteration 2 RMS(Cart)= 0.00035476 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65841 -0.00510 0.00000 0.00150 0.00152 2.65993 R2 2.06397 0.00000 0.00000 0.00018 0.00018 2.06415 R3 2.81192 -0.00036 0.00000 -0.00033 -0.00028 2.81164 R4 2.06383 -0.00036 0.00000 0.00055 0.00055 2.06437 R5 2.81545 -0.00201 0.00000 -0.00088 -0.00094 2.81450 R6 5.41521 0.00332 0.00000 0.04235 0.04241 5.45763 R7 2.30891 -0.00346 0.00000 -0.00236 -0.00247 2.30645 R8 2.66424 0.00029 0.00000 -0.00046 -0.00042 2.66382 R9 4.54126 0.00134 0.00000 0.04454 0.04450 4.58576 R10 4.98351 -0.00102 0.00000 0.03793 0.03801 5.02152 R11 2.31139 -0.00542 0.00000 -0.00561 -0.00547 2.30592 R12 2.66148 -0.00042 0.00000 0.00266 0.00267 2.66416 R13 4.69036 0.00259 0.00000 0.03948 0.03925 4.72961 R14 5.29819 -0.00122 0.00000 0.06561 0.06571 5.36390 R15 2.64959 0.00175 0.00000 -0.00524 -0.00522 2.64437 R16 2.07798 -0.00017 0.00000 -0.00018 -0.00018 2.07779 R17 2.62651 -0.00394 0.00000 0.00472 0.00473 2.63123 R18 2.07802 -0.00017 0.00000 0.00014 0.00014 2.07816 R19 2.62866 -0.00308 0.00000 0.00215 0.00215 2.63081 R20 2.81449 -0.00092 0.00000 -0.00022 -0.00022 2.81427 R21 2.08285 -0.00010 0.00000 -0.00020 -0.00020 2.08265 R22 2.12166 0.00180 0.00000 -0.00010 -0.00020 2.12146 R23 2.12894 0.00029 0.00000 0.00014 0.00014 2.12907 R24 2.86931 0.00212 0.00000 0.00425 0.00418 2.87349 R25 2.81280 -0.00014 0.00000 -0.00064 -0.00065 2.81215 R26 2.08224 -0.00007 0.00000 0.00020 0.00020 2.08244 R27 2.12299 0.00211 0.00000 -0.00323 -0.00317 2.11982 R28 2.12836 0.00004 0.00000 0.00050 0.00050 2.12887 A1 2.20486 -0.00029 0.00000 -0.00542 -0.00540 2.19946 A2 1.87133 0.00081 0.00000 -0.00140 -0.00142 1.86990 A3 2.10194 0.00002 0.00000 0.00201 0.00199 2.10392 A4 2.20557 -0.00014 0.00000 -0.00979 -0.00975 2.19582 A5 1.86475 0.00078 0.00000 0.00135 0.00133 1.86608 A6 1.76962 0.00038 0.00000 -0.00237 -0.00250 1.76712 A7 2.09915 -0.00025 0.00000 0.00388 0.00383 2.10298 A8 2.17347 -0.00037 0.00000 0.01226 0.01237 2.18584 A9 2.35088 0.00045 0.00000 0.00357 0.00360 2.35448 A10 1.90332 -0.00006 0.00000 -0.00018 -0.00014 1.90318 A11 2.02896 -0.00039 0.00000 -0.00341 -0.00348 2.02548 A12 1.61092 -0.00059 0.00000 0.00051 0.00033 1.61125 A13 2.34582 0.00044 0.00000 0.00842 0.00843 2.35425 A14 1.90154 -0.00061 0.00000 0.00036 0.00032 1.90187 A15 1.61312 0.00196 0.00000 -0.01677 -0.01692 1.59620 A16 2.03581 0.00016 0.00000 -0.00882 -0.00887 2.02695 A17 1.47773 -0.00078 0.00000 0.01136 0.01136 1.48909 A18 1.88372 -0.00091 0.00000 -0.00035 -0.00039 1.88333 A19 2.09668 -0.00020 0.00000 0.00212 0.00213 2.09881 A20 2.06415 0.00046 0.00000 -0.00164 -0.00167 2.06248 A21 2.11068 -0.00029 0.00000 -0.00154 -0.00153 2.10914 A22 2.09729 -0.00014 0.00000 0.00138 0.00136 2.09865 A23 2.06223 0.00035 0.00000 0.00064 0.00058 2.06281 A24 2.11134 -0.00026 0.00000 -0.00388 -0.00388 2.10746 A25 2.08700 0.00028 0.00000 0.00038 0.00033 2.08734 A26 2.10830 0.00000 0.00000 -0.00141 -0.00137 2.10692 A27 2.02238 -0.00006 0.00000 0.00131 0.00132 2.02370 A28 1.94106 0.00199 0.00000 -0.01263 -0.01263 1.92843 A29 1.86100 -0.00141 0.00000 0.00991 0.00983 1.87083 A30 1.99000 -0.00064 0.00000 -0.00437 -0.00439 1.98561 A31 1.85831 -0.00025 0.00000 -0.00787 -0.00771 1.85060 A32 1.90579 -0.00085 0.00000 0.02234 0.02224 1.92803 A33 1.90229 0.00118 0.00000 -0.00832 -0.00817 1.89412 A34 1.83676 0.00500 0.00000 0.00097 0.00085 1.83761 A35 2.12595 0.00337 0.00000 0.01362 0.01289 2.13885 A36 2.09831 -0.00016 0.00000 -0.00832 -0.00844 2.08987 A37 2.10404 0.00011 0.00000 -0.00013 -0.00020 2.10384 A38 2.02310 0.00022 0.00000 0.00102 0.00094 2.02405 A39 1.97989 0.00010 0.00000 0.00135 0.00120 1.98108 A40 1.93445 -0.00192 0.00000 0.00110 0.00104 1.93549 A41 1.90560 0.00084 0.00000 -0.01035 -0.01022 1.89538 A42 1.90942 0.00301 0.00000 0.00419 0.00434 1.91376 A43 1.87629 -0.00139 0.00000 0.00013 0.00009 1.87638 A44 1.85298 -0.00069 0.00000 0.00360 0.00353 1.85651 A45 0.94172 -0.00129 0.00000 -0.00783 -0.00781 0.93392 A46 1.35463 0.00563 0.00000 -0.02830 -0.02817 1.32646 A47 1.89476 0.00490 0.00000 -0.03201 -0.03193 1.86284 A48 2.26006 0.00392 0.00000 -0.03748 -0.03735 2.22271 D1 0.03057 -0.00008 0.00000 0.00815 0.00817 0.03874 D2 2.67109 0.00068 0.00000 0.00069 0.00076 2.67185 D3 -2.58840 0.00023 0.00000 0.00331 0.00328 -2.58512 D4 -2.62914 -0.00129 0.00000 0.01758 0.01751 -2.61163 D5 0.01138 -0.00053 0.00000 0.01011 0.01010 0.02148 D6 1.03507 -0.00098 0.00000 0.01273 0.01262 1.04770 D7 3.12123 -0.00019 0.00000 -0.02621 -0.02611 3.09511 D8 -0.01558 0.00093 0.00000 -0.01290 -0.01289 -0.02847 D9 -1.50247 0.00110 0.00000 -0.01919 -0.01912 -1.52159 D10 0.42748 -0.00119 0.00000 -0.01507 -0.01502 0.41246 D11 -2.70933 -0.00007 0.00000 -0.00176 -0.00180 -2.71112 D12 2.08697 0.00009 0.00000 -0.00806 -0.00802 2.07894 D13 -3.13742 0.00067 0.00000 -0.00140 -0.00143 -3.13885 D14 -0.00367 -0.00003 0.00000 -0.00419 -0.00417 -0.00783 D15 -0.46021 0.00139 0.00000 -0.01297 -0.01299 -0.47320 D16 2.67355 0.00068 0.00000 -0.01576 -0.01573 2.65782 D17 -2.21323 -0.00032 0.00000 -0.00041 -0.00045 -2.21368 D18 1.19345 0.00072 0.00000 0.01032 0.01038 1.20383 D19 1.43801 -0.00010 0.00000 0.00363 0.00359 1.44161 D20 -1.43849 0.00094 0.00000 0.01437 0.01442 -1.42407 D21 -0.00610 0.00061 0.00000 -0.00391 -0.00393 -0.01004 D22 3.12928 0.00006 0.00000 -0.00609 -0.00606 3.12322 D23 -1.62286 -0.00065 0.00000 -0.00622 -0.00622 -1.62907 D24 1.74637 0.00095 0.00000 0.01668 0.01651 1.76288 D25 0.01320 -0.00096 0.00000 0.01022 0.01024 0.02344 D26 -3.12457 -0.00006 0.00000 0.02081 0.02063 -3.10394 D27 1.59688 0.00091 0.00000 -0.00372 -0.00384 1.59303 D28 -0.01610 -0.00250 0.00000 0.03892 0.03893 0.02283 D29 -1.91526 -0.00172 0.00000 0.03701 0.03716 -1.87810 D30 0.00353 -0.00011 0.00000 -0.00666 -0.00668 -0.00315 D31 -2.97162 0.00024 0.00000 0.00619 0.00620 -2.96542 D32 2.98308 -0.00037 0.00000 -0.01405 -0.01409 2.96899 D33 0.00792 -0.00002 0.00000 -0.00120 -0.00121 0.00671 D34 0.57410 -0.00037 0.00000 0.01772 0.01771 0.59181 D35 -2.94050 0.00019 0.00000 -0.00518 -0.00517 -2.94567 D36 -2.73089 -0.00062 0.00000 0.01063 0.01061 -2.72028 D37 0.03769 -0.00006 0.00000 -0.01228 -0.01227 0.02542 D38 -0.58996 0.00018 0.00000 -0.00620 -0.00622 -0.59618 D39 2.94816 -0.00045 0.00000 -0.00732 -0.00734 2.94082 D40 2.71948 0.00051 0.00000 0.00624 0.00620 2.72568 D41 -0.02560 -0.00012 0.00000 0.00511 0.00509 -0.02051 D42 2.73483 -0.00068 0.00000 0.00961 0.00950 2.74433 D43 -1.52932 -0.00076 0.00000 -0.00061 -0.00063 -1.52995 D44 0.57078 -0.00064 0.00000 -0.00682 -0.00676 0.56402 D45 -0.78439 -0.00007 0.00000 0.01009 0.00998 -0.77440 D46 1.23465 -0.00015 0.00000 -0.00013 -0.00015 1.23450 D47 -2.94844 -0.00003 0.00000 -0.00634 -0.00628 -2.95471 D48 -0.69028 -0.00241 0.00000 -0.02947 -0.02929 -0.71957 D49 -0.31014 -0.00167 0.00000 -0.05031 -0.05043 -0.36057 D50 -2.71097 -0.00161 0.00000 -0.03024 -0.03017 -2.74114 D51 -2.33083 -0.00088 0.00000 -0.05108 -0.05131 -2.38214 D52 1.52083 -0.00242 0.00000 -0.02765 -0.02769 1.49314 D53 1.90097 -0.00169 0.00000 -0.04849 -0.04884 1.85214 D54 -0.01561 0.00024 0.00000 0.02273 0.02274 0.00713 D55 2.14042 0.00281 0.00000 0.03012 0.03018 2.17061 D56 -2.10760 0.00136 0.00000 0.02894 0.02896 -2.07865 D57 -2.19853 -0.00124 0.00000 0.02501 0.02513 -2.17340 D58 -0.04249 0.00132 0.00000 0.03240 0.03257 -0.00992 D59 1.99267 -0.00013 0.00000 0.03121 0.03135 2.02401 D60 2.06119 -0.00113 0.00000 0.02668 0.02670 2.08789 D61 -2.06596 0.00144 0.00000 0.03407 0.03414 -2.03182 D62 -0.03080 -0.00001 0.00000 0.03289 0.03291 0.00212 D63 -0.54453 0.00030 0.00000 -0.02877 -0.02879 -0.57331 D64 -2.71420 0.00044 0.00000 -0.03439 -0.03436 -2.74856 D65 1.56407 0.00045 0.00000 -0.04084 -0.04080 1.52327 D66 2.95348 -0.00021 0.00000 -0.00676 -0.00680 2.94668 D67 0.78381 -0.00007 0.00000 -0.01239 -0.01237 0.77143 D68 -1.22111 -0.00006 0.00000 -0.01883 -0.01882 -1.23993 D69 -1.47315 0.00114 0.00000 -0.01536 -0.01518 -1.48834 D70 -1.38898 0.00041 0.00000 -0.02435 -0.02403 -1.41301 D71 -1.75123 -0.00061 0.00000 -0.01621 -0.01624 -1.76747 D72 0.72285 0.00208 0.00000 -0.00981 -0.00974 0.71311 D73 0.80702 0.00136 0.00000 -0.01880 -0.01858 0.78844 D74 0.44477 0.00033 0.00000 -0.01066 -0.01080 0.43398 D75 2.74269 0.00158 0.00000 -0.00569 -0.00559 2.73710 D76 2.82686 0.00085 0.00000 -0.01468 -0.01443 2.81243 D77 2.46461 -0.00018 0.00000 -0.00654 -0.00664 2.45797 Item Value Threshold Converged? Maximum Force 0.005630 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.088195 0.001800 NO RMS Displacement 0.018033 0.001200 NO Predicted change in Energy= 3.976884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592560 -3.464016 -0.419509 2 6 0 -0.763272 -3.090978 -0.481383 3 1 0 1.062779 -4.046819 0.375699 4 1 0 -1.520591 -3.306022 0.275985 5 6 0 -0.832021 -1.838646 -1.284603 6 8 0 -1.729791 -1.094559 -1.645172 7 6 0 1.366149 -2.428972 -1.157047 8 8 0 2.550162 -2.233612 -1.378244 9 8 0 0.470716 -1.474554 -1.681313 10 6 0 -1.375687 -5.587840 -1.062478 11 6 0 -0.018591 -5.929022 -1.056977 12 1 0 -2.072954 -6.078076 -0.367903 13 1 0 0.359047 -6.687409 -0.355829 14 6 0 0.860669 -5.140899 -1.794462 15 6 0 0.404150 -4.528823 -3.073058 16 1 0 1.950729 -5.250069 -1.674224 17 1 0 1.031305 -3.632642 -3.325706 18 1 0 0.594355 -5.281803 -3.889270 19 6 0 -1.772862 -4.483617 -1.811940 20 6 0 -1.072273 -4.165244 -3.085650 21 1 0 -1.215121 -3.080656 -3.333849 22 1 0 -2.787686 -4.068259 -1.702532 23 1 0 -1.578818 -4.748058 -3.905923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407575 0.000000 3 H 1.092301 2.232193 0.000000 4 H 2.230265 1.092420 2.689335 0.000000 5 C 2.328013 1.489371 3.350059 2.250057 0.000000 6 O 3.536932 2.504846 4.538525 2.936865 1.220519 7 C 1.487857 2.330067 2.249172 3.340070 2.279629 8 O 2.503053 3.538119 2.928539 4.523004 3.406455 9 O 2.359016 2.361226 3.346399 3.339251 1.409633 10 C 2.966148 2.635724 3.223231 2.649372 3.794913 11 C 2.618421 2.990043 2.600887 3.303471 4.176681 12 H 3.733757 3.263572 3.809432 2.898962 4.511433 13 H 3.232467 3.769573 2.828973 3.919950 5.078560 14 C 2.185020 2.926353 2.438741 3.650195 3.745669 15 C 2.865420 3.185444 3.544015 4.051661 3.458865 16 H 2.570782 3.667471 2.537410 4.430880 4.419651 17 H 2.943962 3.406477 3.724639 4.426176 3.294922 18 H 3.917089 4.272770 4.464814 5.072086 4.546886 19 C 2.928082 2.174648 3.607966 2.410353 2.856420 20 C 3.220511 2.834032 4.068588 3.498548 2.952042 21 H 3.450805 2.888051 4.459041 3.629739 2.426678 22 H 3.665695 2.558229 4.375567 2.470034 2.995074 23 H 4.303339 3.890823 5.079573 4.423936 3.986691 6 7 8 9 10 6 O 0.000000 7 C 3.406431 0.000000 8 O 4.436969 1.220238 0.000000 9 O 2.233368 1.409812 2.234305 0.000000 10 C 4.544721 4.183905 5.173282 4.550965 0.000000 11 C 5.161997 3.765352 4.511957 4.524545 1.399338 12 H 5.156028 5.076036 6.097040 5.421045 1.099522 13 H 6.107833 4.448651 5.067802 5.379892 2.172029 14 C 4.806833 2.831318 3.388206 3.688761 2.395171 15 C 4.287975 3.000986 3.570120 3.357074 2.886480 16 H 5.551156 2.927080 3.089650 4.055244 3.399024 17 H 4.109709 2.502803 2.838454 2.770493 3.839090 18 H 5.288727 4.024842 4.407028 4.402897 3.459115 19 C 3.393431 3.808391 4.892765 3.755684 1.392390 20 C 3.454912 3.560906 4.446175 3.404819 2.491799 21 H 2.657272 3.438913 4.326574 2.855256 3.386868 22 H 3.156790 4.498796 5.653647 4.164726 2.170838 23 H 4.299051 4.648367 5.455280 4.457052 2.971813 11 12 13 14 15 11 C 0.000000 12 H 2.171969 0.000000 13 H 1.099714 2.507202 0.000000 14 C 1.392163 3.394041 2.170940 0.000000 15 C 2.490752 3.981720 3.470570 1.489246 0.000000 16 H 2.172600 4.310695 2.517451 1.102091 2.206544 17 H 3.394521 4.936109 4.313201 2.156077 1.122629 18 H 2.969255 4.488721 3.810027 2.116364 1.126658 19 C 2.395127 2.172004 3.394407 2.714371 2.516315 20 C 2.887330 3.470798 3.982702 2.520979 1.520583 21 H 3.837841 4.303167 4.935107 3.305030 2.187977 22 H 3.398098 2.516236 4.309929 3.803881 3.504038 23 H 3.456224 3.811917 4.485485 3.250184 2.161919 16 17 18 19 20 16 H 0.000000 17 H 2.487731 0.000000 18 H 2.597534 1.796736 0.000000 19 C 3.804148 3.298332 3.249018 0.000000 20 C 3.508205 2.183193 2.161054 1.488127 0.000000 21 H 4.181306 2.313263 2.903058 2.143731 1.121758 22 H 4.883652 4.172428 4.206271 1.101981 2.205689 23 H 4.205972 2.897162 2.237821 2.119516 1.126547 21 22 23 21 H 0.000000 22 H 2.471744 0.000000 23 H 1.799937 2.603540 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 -0.318319 -0.725861 -1.077611 2 6 0 -0.285715 0.681026 -1.107142 3 1 0 0.041464 -1.393361 -1.863818 4 1 0 0.073437 1.294805 -1.936398 5 6 0 -1.398431 1.158651 -0.239983 6 8 0 -1.826171 2.253785 0.087713 7 6 0 -1.467309 -1.119835 -0.218351 8 8 0 -1.971658 -2.180732 0.111968 9 8 0 -2.083549 0.044068 0.284787 10 6 0 2.320648 0.582295 -0.727456 11 6 0 2.261778 -0.813058 -0.639863 12 1 0 2.930825 1.063253 -1.505474 13 1 0 2.823151 -1.436842 -1.350583 14 6 0 1.318816 -1.379237 0.213591 15 6 0 0.966053 -0.685930 1.483527 16 1 0 1.104649 -2.459748 0.178462 17 1 0 -0.047743 -1.010613 1.840028 18 1 0 1.697395 -1.033494 2.266915 19 6 0 1.438197 1.327574 0.050095 20 6 0 1.037898 0.830336 1.394356 21 1 0 0.061843 1.295391 1.693322 22 1 0 1.319971 2.410086 -0.118882 23 1 0 1.804343 1.197797 2.133708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178818 0.8743410 0.6722764 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 424.0836819427 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= 12.532318 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.380168 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.268817 Diff=-0.889D+00 RMSDP= 0.239D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -1.404815 Diff=-0.136D+00 RMSDP= 0.299D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.366659 Diff= 0.382D-01 RMSDP= 0.130D-03. It= 6 PL= 0.674D-03 DiagD=F ESCF= -1.367061 Diff=-0.403D-03 RMSDP= 0.135D-03. It= 7 PL= 0.110D-03 DiagD=F ESCF= -1.367331 Diff=-0.270D-03 RMSDP= 0.238D-04. It= 8 PL= 0.754D-04 DiagD=F ESCF= -1.367220 Diff= 0.111D-03 RMSDP= 0.174D-04. It= 9 PL= 0.527D-04 DiagD=F ESCF= -1.367225 Diff=-0.478D-05 RMSDP= 0.357D-04. It= 10 PL= 0.102D-04 DiagD=F ESCF= -1.367237 Diff=-0.127D-04 RMSDP= 0.436D-05. It= 11 PL= 0.100D-04 DiagD=F ESCF= -1.367231 Diff= 0.693D-05 RMSDP= 0.330D-05. 3-point extrapolation. It= 12 PL= 0.699D-05 DiagD=F ESCF= -1.367231 Diff=-0.170D-06 RMSDP= 0.775D-05. It= 13 PL= 0.258D-04 DiagD=F ESCF= -1.367231 Diff=-0.942D-07 RMSDP= 0.390D-05. It= 14 PL= 0.766D-05 DiagD=F ESCF= -1.367231 Diff= 0.183D-06 RMSDP= 0.294D-05. It= 15 PL= 0.585D-05 DiagD=F ESCF= -1.367231 Diff=-0.135D-06 RMSDP= 0.913D-05. It= 16 PL= 0.717D-06 DiagD=F ESCF= -1.367232 Diff=-0.742D-06 RMSDP= 0.861D-07. It= 17 PL= 0.790D-06 DiagD=F ESCF= -1.367231 Diff= 0.560D-06 RMSDP= 0.500D-07. Energy= -0.050245796222 NIter= 18. Dipole moment= 2.068091 -0.056340 -0.702310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255610 0.002460062 0.000876466 2 6 0.001860249 0.001793571 0.001660877 3 1 0.000295877 -0.000122486 -0.000245556 4 1 -0.000564534 -0.000062068 -0.000280098 5 6 -0.000125107 0.000097505 0.000451797 6 8 0.000044307 -0.000317412 0.000005204 7 6 -0.000546878 -0.000469259 -0.000564668 8 8 0.000037356 -0.000411506 -0.000559920 9 8 -0.000096644 -0.000300885 -0.000205182 10 6 -0.000390678 0.000013629 -0.000513971 11 6 0.000481269 0.000165151 0.000424720 12 1 0.000061242 0.000043802 -0.000001284 13 1 -0.000124377 -0.000089578 -0.000145427 14 6 -0.000666040 -0.002144764 -0.000879216 15 6 0.001160293 0.000055340 -0.000596430 16 1 -0.000080697 0.000025429 0.000090661 17 1 -0.000078461 0.001272994 0.001167518 18 1 0.000775926 -0.000348110 0.000056322 19 6 -0.001194967 -0.002923054 -0.000115061 20 6 -0.000821473 -0.000294886 0.000325957 21 1 0.001191316 0.001328938 -0.000957087 22 1 -0.000191953 -0.000074638 -0.000154182 23 1 -0.000770416 0.000302226 0.000158560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923054 RMS 0.000821561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004197653 RMS 0.000978423 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 Eigenvalues --- -0.18371 -0.00180 0.00318 0.00496 0.00850 Eigenvalues --- 0.01097 0.01218 0.01294 0.01566 0.01667 Eigenvalues --- 0.01919 0.02146 0.02475 0.02707 0.02836 Eigenvalues --- 0.02890 0.03131 0.03205 0.03490 0.03590 Eigenvalues --- 0.03669 0.04040 0.04401 0.04570 0.04593 Eigenvalues --- 0.05338 0.06085 0.07243 0.09032 0.10209 Eigenvalues --- 0.10466 0.11013 0.11168 0.11922 0.12383 Eigenvalues --- 0.13848 0.14215 0.16296 0.16839 0.22831 Eigenvalues --- 0.24959 0.26951 0.28683 0.29227 0.31506 Eigenvalues --- 0.32576 0.33662 0.34649 0.35415 0.35821 Eigenvalues --- 0.36178 0.36499 0.37337 0.39140 0.41735 Eigenvalues --- 0.43802 0.48602 0.50682 0.69299 0.72177 Eigenvalues --- 0.78587 0.97069 1.050361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14697 -0.00956 -0.01192 -0.00230 -0.05109 R6 R7 R8 R9 R10 1 0.27885 0.03937 0.01112 0.12469 0.04235 R11 R12 R13 R14 R15 1 0.00081 0.01115 0.06025 -0.04656 0.16942 R16 R17 R18 R19 R20 1 -0.00030 -0.13506 -0.00186 -0.13523 -0.01599 R21 R22 R23 R24 R25 1 -0.00789 0.03563 -0.00293 0.00865 -0.00157 R26 R27 R28 A1 A2 1 0.00078 0.07120 -0.00473 0.07219 0.01657 A3 A4 A5 A6 A7 1 -0.01686 0.01822 0.04855 0.01433 -0.00625 A8 A9 A10 A11 A12 1 -0.06653 -0.02020 -0.03012 0.05024 -0.04311 A13 A14 A15 A16 A17 1 -0.02398 -0.02696 0.09545 0.05070 -0.03535 A18 A19 A20 A21 A22 1 -0.00603 -0.02905 0.01326 0.02085 -0.02795 A23 A24 A25 A26 A27 1 0.00484 0.03296 0.03603 0.01607 0.00108 A28 A29 A30 A31 A32 1 0.08600 -0.05862 0.04742 0.00897 -0.08564 A33 A34 A35 A36 A37 1 -0.00142 0.27193 0.21629 0.05533 0.00363 A38 A39 A40 A41 A42 1 -0.00749 -0.01555 -0.01784 0.02629 0.10457 A43 A44 A45 A46 A47 1 -0.07604 -0.02550 -0.04154 0.26642 0.22586 A48 D1 D2 D3 D4 1 0.19858 -0.01346 0.10570 0.06830 -0.15403 D5 D6 D7 D8 D9 1 -0.03487 -0.07227 0.04899 0.06650 0.07113 D10 D11 D12 D13 D14 1 -0.11170 -0.09419 -0.08957 0.00305 -0.00671 D15 D16 D17 D18 D19 1 0.12192 0.11217 -0.07359 -0.00493 -0.02653 D20 D21 D22 D23 D24 1 0.04213 0.04803 0.03996 -0.02479 -0.00452 D25 D26 D27 D28 D29 1 -0.07076 -0.05625 0.02054 -0.10373 -0.06929 D30 D31 D32 D33 D34 1 0.03005 -0.03477 0.06556 0.00074 -0.12204 D35 D36 D37 D38 D39 1 0.02539 -0.09137 0.05606 0.14350 -0.01106 D40 D41 D42 D43 D44 1 0.08488 -0.06969 -0.14497 -0.12258 -0.13564 D45 D46 D47 D48 D49 1 0.00528 0.02767 0.01461 -0.12922 -0.02466 D50 D51 D52 D53 D54 1 -0.10809 -0.00354 -0.06724 0.03732 0.01075 D55 D56 D57 D58 D59 1 0.12368 0.09831 -0.07170 0.04123 0.01587 D60 D61 D62 D63 D64 1 -0.03429 0.07864 0.05327 0.11309 0.06691 D65 D66 D67 D68 D69 1 0.08428 -0.02945 -0.07563 -0.05826 0.08709 D70 D71 D72 D73 D74 1 0.06443 -0.01704 0.13085 0.10819 0.02672 D75 D76 D77 1 0.08016 0.05749 -0.02398 RFO step: Lambda0=4.166391907D-04 Lambda=-2.02406487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.02084406 RMS(Int)= 0.00032773 Iteration 2 RMS(Cart)= 0.00039438 RMS(Int)= 0.00013306 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65993 -0.00027 0.00000 -0.00510 -0.00512 2.65481 R2 2.06415 0.00001 0.00000 -0.00015 -0.00015 2.06400 R3 2.81164 -0.00119 0.00000 -0.00253 -0.00244 2.80920 R4 2.06437 0.00021 0.00000 -0.00162 -0.00162 2.06275 R5 2.81450 -0.00141 0.00000 0.00202 0.00185 2.81636 R6 5.45763 0.00211 0.00000 -0.08914 -0.08913 5.36850 R7 2.30645 -0.00076 0.00000 0.00255 0.00219 2.30863 R8 2.66382 -0.00017 0.00000 0.00111 0.00110 2.66492 R9 4.58576 0.00068 0.00000 -0.10536 -0.10525 4.48050 R10 5.02152 -0.00012 0.00000 -0.08115 -0.08100 4.94052 R11 2.30592 -0.00004 0.00000 -0.00418 -0.00410 2.30182 R12 2.66416 -0.00023 0.00000 -0.00052 -0.00058 2.66358 R13 4.72961 0.00061 0.00000 -0.01420 -0.01412 4.71549 R14 5.36390 -0.00060 0.00000 -0.09632 -0.09648 5.26742 R15 2.64437 0.00010 0.00000 0.00540 0.00545 2.64982 R16 2.07779 -0.00006 0.00000 0.00018 0.00018 2.07798 R17 2.63123 -0.00044 0.00000 -0.00679 -0.00678 2.62445 R18 2.07816 -0.00007 0.00000 -0.00009 -0.00009 2.07806 R19 2.63081 0.00000 0.00000 -0.00337 -0.00333 2.62748 R20 2.81427 0.00022 0.00000 0.00019 0.00020 2.81447 R21 2.08265 -0.00007 0.00000 0.00057 0.00057 2.08322 R22 2.12146 0.00142 0.00000 0.00492 0.00479 2.12625 R23 2.12907 0.00032 0.00000 -0.00025 -0.00025 2.12883 R24 2.87349 0.00121 0.00000 -0.00278 -0.00276 2.87072 R25 2.81215 0.00075 0.00000 -0.00284 -0.00289 2.80927 R26 2.08244 0.00013 0.00000 -0.00053 -0.00053 2.08191 R27 2.11982 0.00262 0.00000 -0.00163 -0.00146 2.11836 R28 2.12887 0.00007 0.00000 -0.00084 -0.00084 2.12802 A1 2.19946 0.00023 0.00000 -0.00759 -0.00766 2.19180 A2 1.86990 0.00024 0.00000 0.00360 0.00356 1.87347 A3 2.10392 -0.00024 0.00000 0.01018 0.01019 2.11412 A4 2.19582 0.00030 0.00000 0.00677 0.00680 2.20262 A5 1.86608 0.00007 0.00000 -0.00148 -0.00156 1.86452 A6 1.76712 -0.00038 0.00000 0.00074 0.00077 1.76789 A7 2.10298 -0.00021 0.00000 0.00203 0.00197 2.10495 A8 2.18584 0.00023 0.00000 -0.00799 -0.00803 2.17781 A9 2.35448 -0.00007 0.00000 -0.00002 0.00011 2.35460 A10 1.90318 -0.00010 0.00000 -0.00037 -0.00026 1.90292 A11 2.02548 0.00016 0.00000 0.00038 0.00014 2.02562 A12 1.61125 -0.00082 0.00000 -0.00663 -0.00644 1.60481 A13 2.35425 -0.00042 0.00000 0.00393 0.00395 2.35820 A14 1.90187 -0.00028 0.00000 -0.00087 -0.00094 1.90093 A15 1.59620 0.00119 0.00000 0.02814 0.02817 1.62437 A16 2.02695 0.00069 0.00000 -0.00285 -0.00289 2.02405 A17 1.48909 -0.00048 0.00000 0.00247 0.00234 1.49143 A18 1.88333 0.00008 0.00000 -0.00035 -0.00044 1.88289 A19 2.09881 -0.00003 0.00000 -0.00295 -0.00291 2.09590 A20 2.06248 0.00000 0.00000 0.00266 0.00259 2.06506 A21 2.10914 0.00000 0.00000 0.00093 0.00095 2.11010 A22 2.09865 -0.00015 0.00000 -0.00090 -0.00088 2.09777 A23 2.06281 0.00010 0.00000 -0.00037 -0.00040 2.06241 A24 2.10746 0.00008 0.00000 0.00054 0.00055 2.10801 A25 2.08734 0.00029 0.00000 0.00013 0.00002 2.08735 A26 2.10692 -0.00021 0.00000 0.00083 0.00088 2.10781 A27 2.02370 -0.00010 0.00000 -0.00155 -0.00148 2.02221 A28 1.92843 0.00212 0.00000 -0.00092 -0.00094 1.92750 A29 1.87083 -0.00114 0.00000 -0.00962 -0.00957 1.86126 A30 1.98561 -0.00048 0.00000 -0.00016 -0.00029 1.98532 A31 1.85060 -0.00055 0.00000 0.00700 0.00699 1.85759 A32 1.92803 -0.00099 0.00000 0.00586 0.00598 1.93401 A33 1.89412 0.00102 0.00000 -0.00217 -0.00224 1.89188 A34 1.83761 0.00383 0.00000 -0.02352 -0.02359 1.81402 A35 2.13885 0.00301 0.00000 -0.01642 -0.01662 2.12223 A36 2.08987 0.00011 0.00000 0.01044 0.01012 2.09999 A37 2.10384 0.00003 0.00000 -0.00092 -0.00099 2.10285 A38 2.02405 -0.00017 0.00000 0.00055 0.00052 2.02457 A39 1.98108 -0.00010 0.00000 0.00409 0.00379 1.98487 A40 1.93549 -0.00143 0.00000 -0.00028 0.00006 1.93555 A41 1.89538 0.00100 0.00000 -0.00123 -0.00131 1.89408 A42 1.91376 0.00270 0.00000 -0.00906 -0.00904 1.90472 A43 1.87638 -0.00145 0.00000 0.01084 0.01093 1.88731 A44 1.85651 -0.00080 0.00000 -0.00443 -0.00457 1.85194 A45 0.93392 -0.00067 0.00000 0.01744 0.01767 0.95159 A46 1.32646 0.00420 0.00000 0.03454 0.03447 1.36093 A47 1.86284 0.00371 0.00000 0.04403 0.04407 1.90691 A48 2.22271 0.00311 0.00000 0.05117 0.05132 2.27403 D1 0.03874 -0.00001 0.00000 -0.01247 -0.01250 0.02624 D2 2.67185 0.00023 0.00000 0.00215 0.00213 2.67399 D3 -2.58512 -0.00029 0.00000 -0.00850 -0.00856 -2.59368 D4 -2.61163 -0.00041 0.00000 -0.02887 -0.02883 -2.64046 D5 0.02148 -0.00017 0.00000 -0.01425 -0.01419 0.00729 D6 1.04770 -0.00070 0.00000 -0.02490 -0.02488 1.02281 D7 3.09511 0.00015 0.00000 0.03394 0.03390 3.12901 D8 -0.02847 0.00040 0.00000 0.01805 0.01801 -0.01046 D9 -1.52159 0.00050 0.00000 0.00578 0.00593 -1.51566 D10 0.41246 -0.00038 0.00000 0.02448 0.02438 0.43683 D11 -2.71112 -0.00013 0.00000 0.00859 0.00848 -2.70264 D12 2.07894 -0.00003 0.00000 -0.00367 -0.00360 2.07535 D13 -3.13885 0.00006 0.00000 0.00670 0.00669 -3.13216 D14 -0.00783 -0.00009 0.00000 0.00605 0.00598 -0.00186 D15 -0.47320 0.00046 0.00000 0.02212 0.02211 -0.45109 D16 2.65782 0.00031 0.00000 0.02147 0.02140 2.67922 D17 -2.21368 -0.00043 0.00000 0.00070 0.00089 -2.21279 D18 1.20383 0.00066 0.00000 -0.00498 -0.00496 1.19887 D19 1.44161 -0.00074 0.00000 -0.00131 -0.00118 1.44043 D20 -1.42407 0.00035 0.00000 -0.00699 -0.00703 -1.43110 D21 -0.01004 0.00034 0.00000 0.00532 0.00534 -0.00470 D22 3.12322 0.00022 0.00000 0.00480 0.00478 3.12800 D23 -1.62907 -0.00040 0.00000 0.00762 0.00769 -1.62138 D24 1.76288 0.00058 0.00000 -0.01169 -0.01195 1.75092 D25 0.02344 -0.00045 0.00000 -0.01425 -0.01421 0.00923 D26 -3.10394 -0.00025 0.00000 -0.02687 -0.02676 -3.13070 D27 1.59303 0.00066 0.00000 0.01652 0.01652 1.60956 D28 0.02283 -0.00143 0.00000 -0.00232 -0.00210 0.02073 D29 -1.87810 -0.00107 0.00000 0.00075 0.00083 -1.87727 D30 -0.00315 0.00007 0.00000 -0.00443 -0.00444 -0.00759 D31 -2.96542 -0.00006 0.00000 0.00004 -0.00002 -2.96544 D32 2.96899 -0.00013 0.00000 -0.00013 -0.00011 2.96887 D33 0.00671 -0.00026 0.00000 0.00434 0.00430 0.01102 D34 0.59181 0.00023 0.00000 -0.02879 -0.02889 0.56292 D35 -2.94567 0.00010 0.00000 0.00051 0.00044 -2.94523 D36 -2.72028 0.00003 0.00000 -0.02486 -0.02491 -2.74520 D37 0.02542 -0.00010 0.00000 0.00444 0.00441 0.02983 D38 -0.59618 -0.00013 0.00000 0.00235 0.00239 -0.59378 D39 2.94082 -0.00004 0.00000 0.00438 0.00442 2.94524 D40 2.72568 -0.00024 0.00000 0.00699 0.00699 2.73267 D41 -0.02051 -0.00015 0.00000 0.00902 0.00902 -0.01149 D42 2.74433 0.00017 0.00000 0.02369 0.02370 2.76803 D43 -1.52995 -0.00002 0.00000 0.02615 0.02618 -1.50378 D44 0.56402 0.00017 0.00000 0.01673 0.01670 0.58072 D45 -0.77440 0.00006 0.00000 0.02226 0.02227 -0.75213 D46 1.23450 -0.00013 0.00000 0.02472 0.02475 1.25925 D47 -2.95471 0.00006 0.00000 0.01530 0.01527 -2.93944 D48 -0.71957 -0.00155 0.00000 -0.00822 -0.00804 -0.72761 D49 -0.36057 -0.00007 0.00000 -0.00570 -0.00564 -0.36621 D50 -2.74114 -0.00095 0.00000 -0.00030 -0.00016 -2.74129 D51 -2.38214 0.00052 0.00000 0.00222 0.00225 -2.37989 D52 1.49314 -0.00133 0.00000 -0.00475 -0.00465 1.48849 D53 1.85214 0.00014 0.00000 -0.00223 -0.00225 1.84989 D54 0.00713 -0.00020 0.00000 -0.03829 -0.03830 -0.03117 D55 2.17061 0.00218 0.00000 -0.04744 -0.04737 2.12324 D56 -2.07865 0.00100 0.00000 -0.05370 -0.05363 -2.13228 D57 -2.17340 -0.00186 0.00000 -0.04162 -0.04161 -2.21501 D58 -0.00992 0.00052 0.00000 -0.05076 -0.05069 -0.06061 D59 2.02401 -0.00066 0.00000 -0.05702 -0.05695 1.96706 D60 2.08789 -0.00124 0.00000 -0.05203 -0.05205 2.03584 D61 -2.03182 0.00114 0.00000 -0.06117 -0.06113 -2.09295 D62 0.00212 -0.00004 0.00000 -0.06743 -0.06739 -0.06528 D63 -0.57331 0.00002 0.00000 0.04585 0.04598 -0.52734 D64 -2.74856 -0.00012 0.00000 0.05024 0.05011 -2.69844 D65 1.52327 0.00022 0.00000 0.05427 0.05431 1.57758 D66 2.94668 0.00011 0.00000 0.01830 0.01837 2.96505 D67 0.77143 -0.00003 0.00000 0.02269 0.02251 0.79394 D68 -1.23993 0.00031 0.00000 0.02672 0.02671 -1.21322 D69 -1.48834 0.00100 0.00000 0.00322 0.00331 -1.48502 D70 -1.41301 0.00050 0.00000 0.00965 0.01007 -1.40294 D71 -1.76747 -0.00064 0.00000 -0.00592 -0.00639 -1.77386 D72 0.71311 0.00181 0.00000 0.00164 0.00165 0.71476 D73 0.78844 0.00131 0.00000 0.00808 0.00840 0.79684 D74 0.43398 0.00017 0.00000 -0.00750 -0.00806 0.42592 D75 2.73710 0.00103 0.00000 0.00744 0.00751 2.74462 D76 2.81243 0.00053 0.00000 0.01388 0.01426 2.82670 D77 2.45797 -0.00061 0.00000 -0.00170 -0.00220 2.45577 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.097152 0.001800 NO RMS Displacement 0.020765 0.001200 NO Predicted change in Energy=-2.637254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578347 -3.462813 -0.408735 2 6 0 -0.772571 -3.083107 -0.475784 3 1 0 1.035772 -4.044914 0.394302 4 1 0 -1.539929 -3.296088 0.270745 5 6 0 -0.830174 -1.835099 -1.288377 6 8 0 -1.721679 -1.083255 -1.652307 7 6 0 1.361006 -2.451540 -1.166792 8 8 0 2.541129 -2.284552 -1.418027 9 8 0 0.476056 -1.487488 -1.690408 10 6 0 -1.367825 -5.594867 -1.063063 11 6 0 -0.004644 -5.923336 -1.054422 12 1 0 -2.058867 -6.091191 -0.366441 13 1 0 0.379234 -6.672501 -0.346856 14 6 0 0.866340 -5.129954 -1.792761 15 6 0 0.404159 -4.524534 -3.072615 16 1 0 1.957812 -5.229839 -1.674535 17 1 0 1.040987 -3.636171 -3.339559 18 1 0 0.579178 -5.294927 -3.875686 19 6 0 -1.777847 -4.503852 -1.818269 20 6 0 -1.068939 -4.153466 -3.077101 21 1 0 -1.205267 -3.060097 -3.283430 22 1 0 -2.797233 -4.100356 -1.709703 23 1 0 -1.572093 -4.696647 -3.925565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404866 0.000000 3 H 1.092222 2.225360 0.000000 4 H 2.230825 1.091561 2.685189 0.000000 5 C 2.325328 1.490351 3.346109 2.251466 0.000000 6 O 3.535376 2.506874 4.534707 2.937310 1.221677 7 C 1.486566 2.329918 2.254248 3.345922 2.279486 8 O 2.501896 3.536398 2.941004 4.531024 3.403601 9 O 2.356916 2.362282 3.346599 3.343852 1.410213 10 C 2.959964 2.647294 3.209914 2.663278 3.804693 11 C 2.609783 2.998572 2.590316 3.318976 4.177310 12 H 3.723581 3.273391 3.787185 2.913401 4.524817 13 H 3.216454 3.771874 2.807948 3.932529 5.074405 14 C 2.185825 2.934287 2.447298 3.662138 3.740138 15 C 2.872951 3.194673 3.556471 4.057907 3.455451 16 H 2.574404 3.674296 2.556226 4.444963 4.409790 17 H 2.972174 3.434542 3.756171 4.450964 3.309449 18 H 3.921274 4.275360 4.472562 5.067431 4.544321 19 C 2.936357 2.198036 3.608677 2.424722 2.881165 20 C 3.211032 2.828489 4.061063 3.487836 2.937918 21 H 3.406953 2.840885 4.417899 3.577687 2.370981 22 H 3.673352 2.580040 4.372852 2.479885 3.029558 23 H 4.302886 3.891495 5.087924 4.423982 3.961522 6 7 8 9 10 6 O 0.000000 7 C 3.407473 0.000000 8 O 4.435034 1.218069 0.000000 9 O 2.234926 1.409506 2.230252 0.000000 10 C 4.563667 4.163866 5.134599 4.545769 0.000000 11 C 5.170305 3.732425 4.455774 4.506917 1.402223 12 H 5.181368 5.057979 6.062697 5.419668 1.099618 13 H 6.112095 4.410519 5.007523 5.357132 2.174044 14 C 4.805553 2.794715 3.322899 3.664745 2.395850 15 C 4.287057 2.974058 3.510245 3.337561 2.885106 16 H 5.543763 2.886680 3.013431 4.025052 3.401030 17 H 4.122684 2.495332 2.787398 2.766891 3.849844 18 H 5.289191 4.004274 4.353355 4.391203 3.433894 19 C 3.425081 3.806416 4.872272 3.767609 1.388800 20 C 3.447071 3.528521 4.390666 3.378959 2.494658 21 H 2.614411 3.381753 4.256369 2.799583 3.373650 22 H 3.203592 4.506029 5.646266 4.188301 2.166775 23 H 4.271613 4.610250 5.387443 4.414696 3.007065 11 12 13 14 15 11 C 0.000000 12 H 2.172861 0.000000 13 H 1.099664 2.506520 0.000000 14 C 1.390401 3.393406 2.169646 0.000000 15 C 2.489351 3.980489 3.470467 1.489352 0.000000 16 H 2.171800 4.311235 2.517124 1.102391 2.205883 17 H 3.397988 4.947287 4.314335 2.157423 1.125165 18 H 2.948776 4.461851 3.793458 2.109088 1.126526 19 C 2.396382 2.169429 3.394274 2.717421 2.516935 20 C 2.890743 3.475977 3.987102 2.519596 1.519122 21 H 3.822056 4.292434 4.917680 3.286025 2.186155 22 H 3.398706 2.512561 4.308506 3.806408 3.505192 23 H 3.493584 3.853448 4.529772 3.268419 2.159334 16 17 18 19 20 16 H 0.000000 17 H 2.480454 0.000000 18 H 2.598064 1.803377 0.000000 19 C 3.808263 3.318587 3.227125 0.000000 20 C 3.505281 2.188210 2.158000 1.486600 0.000000 21 H 4.159495 2.319627 2.920527 2.135175 1.120987 22 H 4.887476 4.195692 4.185527 1.101700 2.204450 23 H 4.220387 2.880313 2.233472 2.126076 1.126100 21 22 23 21 H 0.000000 22 H 2.468423 0.000000 23 H 1.795883 2.601264 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 -0.302756 -0.708665 -1.099687 2 6 0 -0.298257 0.696124 -1.113752 3 1 0 0.074234 -1.353402 -1.896644 4 1 0 0.058622 1.331577 -1.926366 5 6 0 -1.421744 1.139969 -0.240868 6 8 0 -1.876754 2.222700 0.095517 7 6 0 -1.429440 -1.139481 -0.230861 8 8 0 -1.889595 -2.212263 0.117119 9 8 0 -2.078322 0.004260 0.276597 10 6 0 2.316893 0.613326 -0.710893 11 6 0 2.264155 -0.785845 -0.634954 12 1 0 2.928909 1.100769 -1.483549 13 1 0 2.828358 -1.400250 -1.351503 14 6 0 1.321438 -1.362273 0.208983 15 6 0 0.958150 -0.679184 1.481610 16 1 0 1.114463 -2.444279 0.167866 17 1 0 -0.047055 -1.031884 1.843775 18 1 0 1.709328 -1.012083 2.252304 19 6 0 1.434971 1.349205 0.069787 20 6 0 0.999314 0.836942 1.395596 21 1 0 0.001275 1.279169 1.650478 22 1 0 1.314427 2.432137 -0.092912 23 1 0 1.718468 1.219959 2.172910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166682 0.8804936 0.6762502 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 424.6070484044 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= 12.576313 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.373508 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.267452 Diff=-0.894D+00 RMSDP= 0.242D-02. It= 4 PL= 0.345D-02 DiagD=F ESCF= -1.405971 Diff=-0.139D+00 RMSDP= 0.336D-03. It= 5 PL= 0.171D-02 DiagD=F ESCF= -1.367484 Diff= 0.385D-01 RMSDP= 0.170D-03. It= 6 PL= 0.760D-03 DiagD=F ESCF= -1.368080 Diff=-0.596D-03 RMSDP= 0.212D-03. It= 7 PL= 0.123D-03 DiagD=F ESCF= -1.368651 Diff=-0.571D-03 RMSDP= 0.491D-04. It= 8 PL= 0.974D-04 DiagD=F ESCF= -1.368450 Diff= 0.201D-03 RMSDP= 0.368D-04. 3-point extrapolation. It= 9 PL= 0.708D-04 DiagD=F ESCF= -1.368471 Diff=-0.211D-04 RMSDP= 0.891D-04. It= 10 PL= 0.267D-03 DiagD=F ESCF= -1.368482 Diff=-0.109D-04 RMSDP= 0.432D-04. It= 11 PL= 0.766D-04 DiagD=F ESCF= -1.368461 Diff= 0.213D-04 RMSDP= 0.325D-04. It= 12 PL= 0.592D-04 DiagD=F ESCF= -1.368477 Diff=-0.165D-04 RMSDP= 0.102D-03. It= 13 PL= 0.927D-05 DiagD=F ESCF= -1.368569 Diff=-0.912D-04 RMSDP= 0.122D-05. It= 14 PL= 0.834D-05 DiagD=F ESCF= -1.368499 Diff= 0.696D-04 RMSDP= 0.841D-06. It= 15 PL= 0.420D-05 DiagD=F ESCF= -1.368499 Diff=-0.118D-07 RMSDP= 0.863D-06. It= 16 PL= 0.150D-05 DiagD=F ESCF= -1.368499 Diff=-0.955D-08 RMSDP= 0.215D-06. It= 17 PL= 0.809D-06 DiagD=F ESCF= -1.368499 Diff= 0.280D-08 RMSDP= 0.155D-06. It= 18 PL= 0.532D-06 DiagD=F ESCF= -1.368499 Diff=-0.434D-09 RMSDP= 0.326D-06. It= 19 PL= 0.560D-07 DiagD=F ESCF= -1.368499 Diff=-0.102D-08 RMSDP= 0.331D-07. Energy= -0.050292397435 NIter= 20. Dipole moment= 2.031375 -0.025482 -0.723035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002396847 0.004261850 0.003937910 2 6 0.004605425 0.004528064 0.002612676 3 1 0.001103814 -0.000506683 -0.000848051 4 1 -0.000857898 -0.000602024 -0.000622799 5 6 -0.001982878 0.001215020 0.000091380 6 8 0.002037171 -0.001814405 0.000931556 7 6 -0.003911345 -0.000261158 -0.000355776 8 8 0.005121024 0.000216935 -0.000688810 9 8 -0.001649152 0.000001982 -0.000219632 10 6 -0.001198568 0.000291302 -0.001390053 11 6 0.001692771 0.001284348 -0.000003698 12 1 0.000111190 0.000136209 0.000068867 13 1 -0.000233072 -0.000097689 -0.000091081 14 6 -0.000922164 -0.006039091 -0.001863035 15 6 0.002460484 -0.000051974 0.000144052 16 1 -0.000189546 0.000271503 0.000298500 17 1 -0.001473163 -0.000102486 0.001126827 18 1 0.001183551 0.000118057 -0.000677634 19 6 -0.002183819 -0.005470413 -0.000316160 20 6 -0.001018454 0.000688412 -0.000390600 21 1 0.001194997 0.002097698 -0.002154028 22 1 -0.000262168 0.000146141 -0.000178200 23 1 -0.001231352 -0.000311599 0.000587790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039091 RMS 0.001940587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008211972 RMS 0.001939847 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 Eigenvalues --- -0.20173 0.00120 0.00436 0.00584 0.00824 Eigenvalues --- 0.01080 0.01233 0.01308 0.01532 0.01656 Eigenvalues --- 0.01879 0.02265 0.02459 0.02706 0.02814 Eigenvalues --- 0.02894 0.03132 0.03208 0.03443 0.03564 Eigenvalues --- 0.03789 0.04022 0.04376 0.04583 0.04732 Eigenvalues --- 0.05314 0.06092 0.07253 0.09016 0.10377 Eigenvalues --- 0.10461 0.11031 0.11172 0.11957 0.12475 Eigenvalues --- 0.14060 0.15285 0.16281 0.17452 0.23413 Eigenvalues --- 0.25096 0.27040 0.28710 0.29277 0.31515 Eigenvalues --- 0.32622 0.33684 0.34659 0.35424 0.35848 Eigenvalues --- 0.36186 0.36497 0.37338 0.39150 0.41751 Eigenvalues --- 0.43847 0.48627 0.51198 0.69292 0.72237 Eigenvalues --- 0.78761 0.97492 1.055321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14620 -0.00983 -0.01306 -0.00337 -0.05019 R6 R7 R8 R9 R10 1 0.22864 0.03534 0.00930 0.07298 -0.01286 R11 R12 R13 R14 R15 1 -0.00113 0.01351 0.08780 -0.08839 0.16242 R16 R17 R18 R19 R20 1 0.00031 -0.13412 -0.00120 -0.13294 -0.01337 R21 R22 R23 R24 R25 1 -0.00765 0.03497 -0.00425 0.00595 -0.00605 R26 R27 R28 A1 A2 1 0.00029 0.07124 -0.00777 0.06393 0.01655 A3 A4 A5 A6 A7 1 -0.00728 0.01980 0.04740 0.02936 -0.00501 A8 A9 A10 A11 A12 1 -0.08511 -0.01965 -0.02875 0.04828 -0.03105 A13 A14 A15 A16 A17 1 -0.01164 -0.02679 0.11474 0.03842 -0.03139 A18 A19 A20 A21 A22 1 -0.00746 -0.02905 0.01587 0.01907 -0.02638 A23 A24 A25 A26 A27 1 0.00569 0.02872 0.03492 0.01755 0.00240 A28 A29 A30 A31 A32 1 0.05983 -0.05180 0.04713 0.01638 -0.05291 A33 A34 A35 A36 A37 1 -0.02219 0.24511 0.20525 0.05759 0.00302 A38 A39 A40 A41 A42 1 -0.00475 -0.01291 -0.00844 0.01187 0.07255 A43 A44 A45 A46 A47 1 -0.04990 -0.01556 -0.03288 0.28270 0.24503 A48 D1 D2 D3 D4 1 0.22668 -0.02483 0.10275 0.06599 -0.17584 D5 D6 D7 D8 D9 1 -0.04826 -0.08502 0.07855 0.08279 0.07783 D10 D11 D12 D13 D14 1 -0.08729 -0.08305 -0.08801 0.01346 -0.00097 D15 D16 D17 D18 D19 1 0.13969 0.12526 -0.06333 -0.01516 -0.01593 D20 D21 D22 D23 D24 1 0.03224 0.05271 0.04095 -0.02261 -0.02735 D25 D26 D27 D28 D29 1 -0.08301 -0.07963 0.02971 -0.07414 -0.03877 D30 D31 D32 D33 D34 1 0.02670 -0.02517 0.06844 0.01657 -0.14754 D35 D36 D37 D38 D39 1 0.02832 -0.11018 0.06568 0.14077 -0.01832 D40 D41 D42 D43 D44 1 0.09464 -0.06445 -0.12365 -0.10266 -0.13726 D45 D46 D47 D48 D49 1 0.03079 0.05178 0.01718 -0.15248 -0.06453 D50 D51 D52 D53 D54 1 -0.13051 -0.04256 -0.08540 0.00255 0.00448 D55 D56 D57 D58 D59 1 0.08429 0.06776 -0.06951 0.01029 -0.00624 D60 D61 D62 D63 D64 1 -0.04655 0.03326 0.01673 0.13284 0.09733 D65 D66 D67 D68 D69 1 0.10446 -0.03628 -0.07178 -0.06465 0.09194 D70 D71 D72 D73 D74 1 0.08235 -0.00991 0.12199 0.11239 0.02013 D75 D76 D77 1 0.09128 0.08169 -0.01057 RFO step: Lambda0=1.440184566D-03 Lambda=-1.56095187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02609059 RMS(Int)= 0.00073157 Iteration 2 RMS(Cart)= 0.00094045 RMS(Int)= 0.00032779 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00032779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65481 -0.00130 0.00000 0.01028 0.01024 2.66505 R2 2.06400 0.00011 0.00000 0.00101 0.00101 2.06501 R3 2.80920 -0.00132 0.00000 0.00325 0.00323 2.81244 R4 2.06275 0.00029 0.00000 0.00195 0.00195 2.06470 R5 2.81636 -0.00284 0.00000 -0.00259 -0.00227 2.81408 R6 5.36850 0.00450 0.00000 0.01803 0.01749 5.38599 R7 2.30863 -0.00367 0.00000 -0.00502 -0.00443 2.30421 R8 2.66492 -0.00081 0.00000 -0.00092 -0.00086 2.66405 R9 4.48050 0.00167 0.00000 0.00543 0.00483 4.48533 R10 4.94052 -0.00039 0.00000 0.02623 0.02646 4.96698 R11 2.30182 0.00391 0.00000 0.00608 0.00607 2.30788 R12 2.66358 0.00054 0.00000 -0.00042 -0.00035 2.66323 R13 4.71549 0.00203 0.00000 -0.02893 -0.02853 4.68696 R14 5.26742 0.00081 0.00000 0.01610 0.01617 5.28359 R15 2.64982 0.00072 0.00000 -0.01034 -0.01034 2.63948 R16 2.07798 -0.00009 0.00000 -0.00019 -0.00019 2.07778 R17 2.62445 -0.00115 0.00000 0.01004 0.01000 2.63445 R18 2.07806 -0.00007 0.00000 -0.00020 -0.00020 2.07787 R19 2.62748 -0.00118 0.00000 0.00708 0.00713 2.63460 R20 2.81447 0.00022 0.00000 0.00000 0.00003 2.81450 R21 2.08322 -0.00018 0.00000 0.00008 0.00008 2.08330 R22 2.12625 0.00157 0.00000 -0.00317 -0.00303 2.12322 R23 2.12883 0.00059 0.00000 0.00000 0.00000 2.12883 R24 2.87072 0.00248 0.00000 0.01264 0.01259 2.88331 R25 2.80927 0.00104 0.00000 0.00600 0.00596 2.81523 R26 2.08191 0.00028 0.00000 0.00072 0.00072 2.08263 R27 2.11836 0.00492 0.00000 0.00261 0.00242 2.12078 R28 2.12802 0.00026 0.00000 -0.00109 -0.00109 2.12693 A1 2.19180 0.00110 0.00000 0.00627 0.00606 2.19786 A2 1.87347 0.00016 0.00000 -0.00349 -0.00354 1.86993 A3 2.11412 -0.00068 0.00000 -0.01460 -0.01462 2.09950 A4 2.20262 -0.00001 0.00000 -0.00397 -0.00387 2.19875 A5 1.86452 0.00076 0.00000 -0.00011 -0.00006 1.86446 A6 1.76789 -0.00046 0.00000 -0.02454 -0.02508 1.74281 A7 2.10495 -0.00044 0.00000 -0.00240 -0.00248 2.10247 A8 2.17781 0.00059 0.00000 0.03573 0.03616 2.21396 A9 2.35460 0.00010 0.00000 0.00177 0.00159 2.35618 A10 1.90292 -0.00017 0.00000 0.00147 0.00133 1.90425 A11 2.02562 0.00007 0.00000 -0.00313 -0.00287 2.02275 A12 1.60481 -0.00179 0.00000 -0.03472 -0.03529 1.56952 A13 2.35820 -0.00113 0.00000 -0.00520 -0.00534 2.35286 A14 1.90093 -0.00084 0.00000 0.00076 0.00082 1.90175 A15 1.62437 0.00231 0.00000 -0.02258 -0.02218 1.60219 A16 2.02405 0.00197 0.00000 0.00442 0.00445 2.02850 A17 1.49143 -0.00065 0.00000 0.01523 0.01465 1.50609 A18 1.88289 0.00011 0.00000 0.00125 0.00123 1.88411 A19 2.09590 -0.00017 0.00000 0.00491 0.00499 2.10089 A20 2.06506 0.00025 0.00000 -0.00300 -0.00320 2.06186 A21 2.11010 -0.00014 0.00000 -0.00255 -0.00245 2.10765 A22 2.09777 -0.00042 0.00000 0.00315 0.00316 2.10093 A23 2.06241 0.00037 0.00000 -0.00097 -0.00110 2.06131 A24 2.10801 0.00008 0.00000 -0.00037 -0.00032 2.10769 A25 2.08735 0.00013 0.00000 -0.00209 -0.00218 2.08518 A26 2.10781 -0.00010 0.00000 -0.00560 -0.00560 2.10221 A27 2.02221 0.00005 0.00000 0.00043 0.00031 2.02252 A28 1.92750 0.00394 0.00000 0.00108 0.00111 1.92861 A29 1.86126 -0.00206 0.00000 0.00486 0.00469 1.86595 A30 1.98532 -0.00032 0.00000 -0.00679 -0.00698 1.97833 A31 1.85759 -0.00100 0.00000 -0.00139 -0.00116 1.85643 A32 1.93401 -0.00230 0.00000 -0.01978 -0.02019 1.91382 A33 1.89188 0.00165 0.00000 0.02409 0.02434 1.91622 A34 1.81402 0.00756 0.00000 0.02906 0.02952 1.84354 A35 2.12223 0.00625 0.00000 0.03237 0.03261 2.15484 A36 2.09999 -0.00005 0.00000 -0.00999 -0.01028 2.08971 A37 2.10285 0.00020 0.00000 -0.00031 -0.00050 2.10236 A38 2.02457 -0.00020 0.00000 -0.00229 -0.00257 2.02200 A39 1.98487 -0.00044 0.00000 -0.00338 -0.00346 1.98141 A40 1.93555 -0.00202 0.00000 -0.02639 -0.02684 1.90871 A41 1.89408 0.00158 0.00000 0.01931 0.01975 1.91382 A42 1.90472 0.00471 0.00000 0.01390 0.01399 1.91871 A43 1.88731 -0.00258 0.00000 -0.01002 -0.01022 1.87709 A44 1.85194 -0.00140 0.00000 0.00774 0.00807 1.86001 A45 0.95159 -0.00178 0.00000 -0.00546 -0.00525 0.94635 A46 1.36093 0.00821 0.00000 -0.01403 -0.01341 1.34752 A47 1.90691 0.00717 0.00000 -0.01111 -0.01168 1.89522 A48 2.27403 0.00571 0.00000 -0.03750 -0.03870 2.23533 D1 0.02624 -0.00012 0.00000 -0.01155 -0.01173 0.01451 D2 2.67399 0.00042 0.00000 -0.02535 -0.02520 2.64879 D3 -2.59368 -0.00049 0.00000 -0.03477 -0.03499 -2.62867 D4 -2.64046 -0.00111 0.00000 0.01825 0.01803 -2.62242 D5 0.00729 -0.00057 0.00000 0.00445 0.00456 0.01185 D6 1.02281 -0.00148 0.00000 -0.00497 -0.00523 1.01758 D7 3.12901 0.00069 0.00000 -0.02319 -0.02301 3.10600 D8 -0.01046 0.00104 0.00000 -0.01096 -0.01096 -0.02142 D9 -1.51566 0.00097 0.00000 -0.01942 -0.01890 -1.53456 D10 0.43683 -0.00082 0.00000 -0.00164 -0.00181 0.43502 D11 -2.70264 -0.00047 0.00000 0.01058 0.01025 -2.69240 D12 2.07535 -0.00054 0.00000 0.00212 0.00230 2.07765 D13 -3.13216 0.00048 0.00000 -0.00887 -0.00935 -3.14151 D14 -0.00186 -0.00006 0.00000 0.00344 0.00324 0.00138 D15 -0.45109 0.00110 0.00000 -0.02233 -0.02246 -0.47354 D16 2.67922 0.00056 0.00000 -0.01002 -0.00986 2.66936 D17 -2.21279 -0.00104 0.00000 -0.01317 -0.01380 -2.22659 D18 1.19887 0.00073 0.00000 0.05474 0.05503 1.25390 D19 1.44043 -0.00116 0.00000 -0.02029 -0.02085 1.41957 D20 -1.43110 0.00060 0.00000 0.04763 0.04797 -1.38313 D21 -0.00470 0.00071 0.00000 -0.01031 -0.01013 -0.01483 D22 3.12800 0.00029 0.00000 -0.00058 -0.00021 3.12779 D23 -1.62138 -0.00075 0.00000 -0.00503 -0.00454 -1.62592 D24 1.75092 0.00114 0.00000 0.07376 0.07397 1.82489 D25 0.00923 -0.00107 0.00000 0.01309 0.01298 0.02221 D26 -3.13070 -0.00079 0.00000 0.02269 0.02253 -3.10817 D27 1.60956 0.00121 0.00000 -0.00570 -0.00556 1.60400 D28 0.02073 -0.00265 0.00000 0.02075 0.02072 0.04145 D29 -1.87727 -0.00163 0.00000 0.01805 0.01824 -1.85903 D30 -0.00759 0.00010 0.00000 0.00589 0.00589 -0.00171 D31 -2.96544 -0.00005 0.00000 -0.00502 -0.00494 -2.97038 D32 2.96887 -0.00024 0.00000 0.00136 0.00121 2.97008 D33 0.01102 -0.00040 0.00000 -0.00955 -0.00962 0.00140 D34 0.56292 0.00034 0.00000 0.03503 0.03518 0.59811 D35 -2.94523 0.00013 0.00000 -0.00532 -0.00513 -2.95036 D36 -2.74520 -0.00001 0.00000 0.03120 0.03122 -2.71398 D37 0.02983 -0.00022 0.00000 -0.00914 -0.00909 0.02074 D38 -0.59378 0.00000 0.00000 -0.01817 -0.01835 -0.61214 D39 2.94524 -0.00023 0.00000 0.00268 0.00249 2.94773 D40 2.73267 -0.00010 0.00000 -0.02953 -0.02960 2.70307 D41 -0.01149 -0.00033 0.00000 -0.00868 -0.00876 -0.02025 D42 2.76803 -0.00007 0.00000 -0.01558 -0.01581 2.75222 D43 -1.50378 -0.00040 0.00000 -0.01399 -0.01401 -1.51779 D44 0.58072 0.00008 0.00000 0.01519 0.01532 0.59603 D45 -0.75213 0.00012 0.00000 -0.03674 -0.03701 -0.78914 D46 1.25925 -0.00021 0.00000 -0.03515 -0.03521 1.22404 D47 -2.93944 0.00026 0.00000 -0.00597 -0.00589 -2.94533 D48 -0.72761 -0.00370 0.00000 0.00767 0.00729 -0.72032 D49 -0.36621 -0.00017 0.00000 0.00875 0.00867 -0.35754 D50 -2.74129 -0.00270 0.00000 0.00216 0.00184 -2.73945 D51 -2.37989 0.00083 0.00000 0.00324 0.00322 -2.37668 D52 1.48849 -0.00286 0.00000 -0.01528 -0.01576 1.47273 D53 1.84989 0.00067 0.00000 -0.01420 -0.01438 1.83551 D54 -0.03117 -0.00023 0.00000 0.00973 0.00980 -0.02137 D55 2.12324 0.00410 0.00000 0.00505 0.00511 2.12835 D56 -2.13228 0.00221 0.00000 0.01100 0.01108 -2.12120 D57 -2.21501 -0.00342 0.00000 0.02947 0.02937 -2.18564 D58 -0.06061 0.00091 0.00000 0.02479 0.02468 -0.03592 D59 1.96706 -0.00097 0.00000 0.03074 0.03065 1.99771 D60 2.03584 -0.00189 0.00000 0.02803 0.02807 2.06390 D61 -2.09295 0.00244 0.00000 0.02335 0.02338 -2.06957 D62 -0.06528 0.00055 0.00000 0.02930 0.02935 -0.03593 D63 -0.52734 0.00016 0.00000 -0.03366 -0.03381 -0.56114 D64 -2.69844 -0.00051 0.00000 -0.00739 -0.00692 -2.70536 D65 1.57758 0.00006 0.00000 -0.01843 -0.01824 1.55934 D66 2.96505 0.00028 0.00000 0.00445 0.00419 2.96924 D67 0.79394 -0.00039 0.00000 0.03072 0.03108 0.82502 D68 -1.21322 0.00018 0.00000 0.01968 0.01976 -1.19346 D69 -1.48502 0.00190 0.00000 -0.00924 -0.00913 -1.49415 D70 -1.40294 0.00091 0.00000 -0.04848 -0.04865 -1.45159 D71 -1.77386 -0.00105 0.00000 -0.07153 -0.06998 -1.84385 D72 0.71476 0.00333 0.00000 -0.02215 -0.02245 0.69231 D73 0.79684 0.00233 0.00000 -0.06139 -0.06197 0.73487 D74 0.42592 0.00037 0.00000 -0.08445 -0.08331 0.34262 D75 2.74462 0.00190 0.00000 -0.02289 -0.02306 2.72156 D76 2.82670 0.00091 0.00000 -0.06213 -0.06257 2.76412 D77 2.45577 -0.00106 0.00000 -0.08519 -0.08391 2.37187 Item Value Threshold Converged? Maximum Force 0.008212 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.112657 0.001800 NO RMS Displacement 0.026316 0.001200 NO Predicted change in Energy=-1.138683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600867 -3.459509 -0.428373 2 6 0 -0.761866 -3.099604 -0.476607 3 1 0 1.087869 -4.020687 0.372890 4 1 0 -1.511884 -3.322001 0.286136 5 6 0 -0.849026 -1.848044 -1.278832 6 8 0 -1.754623 -1.112641 -1.633592 7 6 0 1.355171 -2.423396 -1.184987 8 8 0 2.535061 -2.224937 -1.429926 9 8 0 0.444939 -1.477825 -1.698362 10 6 0 -1.382374 -5.591850 -1.066931 11 6 0 -0.028517 -5.935032 -1.052377 12 1 0 -2.088660 -6.086568 -0.384767 13 1 0 0.343249 -6.701822 -0.357500 14 6 0 0.857835 -5.142262 -1.780122 15 6 0 0.414562 -4.540702 -3.068476 16 1 0 1.946545 -5.261171 -1.653912 17 1 0 1.043230 -3.644428 -3.321182 18 1 0 0.613181 -5.304564 -3.872297 19 6 0 -1.770162 -4.477526 -1.809489 20 6 0 -1.060832 -4.151946 -3.078432 21 1 0 -1.155234 -3.055649 -3.299129 22 1 0 -2.786917 -4.064684 -1.707741 23 1 0 -1.589459 -4.693750 -3.911380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410283 0.000000 3 H 1.092756 2.234180 0.000000 4 H 2.234535 1.092595 2.693400 0.000000 5 C 2.328581 1.489149 3.346659 2.249678 0.000000 6 O 3.536760 2.504437 4.534585 2.936928 1.219335 7 C 1.488278 2.332575 2.247170 3.345399 2.279983 8 O 2.503674 3.541693 2.927325 4.530583 3.408361 9 O 2.358867 2.362039 3.342093 3.341911 1.409757 10 C 2.981255 2.635300 3.262475 2.645709 3.787538 11 C 2.629395 2.984789 2.634848 3.289366 4.174684 12 H 3.759906 3.269675 3.864226 2.902691 4.505678 13 H 3.253304 3.769807 2.876876 3.908833 5.082276 14 C 2.173687 2.914624 2.438505 3.632951 3.743867 15 C 2.858992 3.190382 3.544963 4.055841 3.471295 16 H 2.561012 3.659769 2.526668 4.414170 4.427792 17 H 2.932273 3.412742 3.713453 4.432302 3.313430 18 H 3.907044 4.275900 4.460413 5.073364 4.561978 19 C 2.926707 2.166081 3.624889 2.406988 2.836242 20 C 3.203674 2.822464 4.067650 3.494649 2.931107 21 H 3.389430 2.850141 4.409823 3.612792 2.373536 22 H 3.671525 2.558887 4.398287 2.480490 2.975378 23 H 4.295605 3.876065 5.096673 4.416656 3.946720 6 7 8 9 10 6 O 0.000000 7 C 3.404430 0.000000 8 O 4.436223 1.221279 0.000000 9 O 2.230612 1.409318 2.235809 0.000000 10 C 4.530230 4.188937 5.178240 4.545655 0.000000 11 C 5.154872 3.776740 4.525404 4.528592 1.396752 12 H 5.139173 5.091086 6.114193 5.420809 1.099515 13 H 6.104787 4.473662 5.098690 5.394292 2.170969 14 C 4.804608 2.827324 3.383270 3.688531 2.393597 15 C 4.303006 2.985843 3.541770 3.355495 2.887919 16 H 5.559618 2.936423 3.100845 4.070688 3.396410 17 H 4.133508 2.480232 2.795955 2.772303 3.841569 18 H 5.309474 4.009154 4.375261 4.404342 3.454685 19 C 3.369516 3.791722 4.873723 3.730580 1.394090 20 C 3.436027 3.522795 4.400157 3.364946 2.494564 21 H 2.628414 3.342375 4.219275 2.759082 3.386239 22 H 3.128208 4.485977 5.637846 4.139664 2.171547 23 H 4.247345 4.610702 5.409651 4.402090 2.990043 11 12 13 14 15 11 C 0.000000 12 H 2.170912 0.000000 13 H 1.099560 2.508677 0.000000 14 C 1.394171 3.394195 2.172758 0.000000 15 C 2.491010 3.982226 3.467697 1.489370 0.000000 16 H 2.171820 4.309859 2.515296 1.102433 2.206137 17 H 3.397496 4.939161 4.315210 2.157022 1.123561 18 H 2.959935 4.480440 3.791964 2.112675 1.126527 19 C 2.393923 2.172623 3.394447 2.710922 2.522312 20 C 2.889632 3.472035 3.984568 2.519448 1.525784 21 H 3.822072 4.307118 4.918660 3.273192 2.173210 22 H 3.396539 2.515123 4.309941 3.801399 3.511077 23 H 3.485860 3.824415 4.516390 3.276076 2.179452 16 17 18 19 20 16 H 0.000000 17 H 2.491911 0.000000 18 H 2.588624 1.801311 0.000000 19 C 3.801606 3.300672 3.258756 0.000000 20 C 3.507699 2.177975 2.181987 1.489755 0.000000 21 H 4.146336 2.276047 2.917779 2.149163 1.122268 22 H 4.882637 4.177300 4.217022 1.102082 2.205852 23 H 4.233374 2.894903 2.286098 2.120696 1.125523 21 22 23 21 H 0.000000 22 H 2.492601 0.000000 23 H 1.801882 2.585664 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 -0.311053 -0.721694 -1.086707 2 6 0 -0.278526 0.688073 -1.106629 3 1 0 0.036355 -1.382421 -1.884744 4 1 0 0.086453 1.310177 -1.927324 5 6 0 -1.397688 1.157306 -0.243576 6 8 0 -1.828969 2.247266 0.092223 7 6 0 -1.457934 -1.121819 -0.226747 8 8 0 -1.954830 -2.187154 0.104430 9 8 0 -2.078197 0.038457 0.278439 10 6 0 2.323724 0.617576 -0.696594 11 6 0 2.279994 -0.777453 -0.642761 12 1 0 2.943559 1.125722 -1.449274 13 1 0 2.863779 -1.379862 -1.353627 14 6 0 1.328145 -1.373308 0.183469 15 6 0 0.964645 -0.720576 1.471891 16 1 0 1.134225 -2.456773 0.121372 17 1 0 -0.049477 -1.062579 1.813913 18 1 0 1.699753 -1.086136 2.243283 19 6 0 1.414472 1.334264 0.080006 20 6 0 0.997722 0.803517 1.408161 21 1 0 -0.011924 1.209373 1.682721 22 1 0 1.290561 2.419835 -0.064098 23 1 0 1.721672 1.198805 2.173957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195194 0.8782431 0.6741494 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 424.4971545989 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= 12.580668 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.372834 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.267500 Diff=-0.895D+00 RMSDP= 0.242D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= -1.405815 Diff=-0.138D+00 RMSDP= 0.324D-03. It= 5 PL= 0.169D-02 DiagD=F ESCF= -1.367205 Diff= 0.386D-01 RMSDP= 0.160D-03. It= 6 PL= 0.740D-03 DiagD=F ESCF= -1.367746 Diff=-0.541D-03 RMSDP= 0.192D-03. It= 7 PL= 0.127D-03 DiagD=F ESCF= -1.368230 Diff=-0.484D-03 RMSDP= 0.450D-04. It= 8 PL= 0.988D-04 DiagD=F ESCF= -1.368060 Diff= 0.170D-03 RMSDP= 0.338D-04. 3-point extrapolation. It= 9 PL= 0.705D-04 DiagD=F ESCF= -1.368078 Diff=-0.179D-04 RMSDP= 0.818D-04. It= 10 PL= 0.264D-03 DiagD=F ESCF= -1.368087 Diff=-0.922D-05 RMSDP= 0.396D-04. It= 11 PL= 0.778D-04 DiagD=F ESCF= -1.368069 Diff= 0.181D-04 RMSDP= 0.300D-04. It= 12 PL= 0.591D-04 DiagD=F ESCF= -1.368083 Diff=-0.141D-04 RMSDP= 0.906D-04. It= 13 PL= 0.939D-05 DiagD=F ESCF= -1.368156 Diff=-0.737D-04 RMSDP= 0.123D-05. It= 14 PL= 0.788D-05 DiagD=F ESCF= -1.368102 Diff= 0.545D-04 RMSDP= 0.973D-06. It= 15 PL= 0.373D-05 DiagD=F ESCF= -1.368102 Diff=-0.158D-07 RMSDP= 0.123D-05. It= 16 PL= 0.120D-05 DiagD=F ESCF= -1.368102 Diff=-0.183D-07 RMSDP= 0.332D-06. It= 17 PL= 0.897D-06 DiagD=F ESCF= -1.368102 Diff= 0.513D-08 RMSDP= 0.251D-06. 3-point extrapolation. It= 18 PL= 0.644D-06 DiagD=F ESCF= -1.368102 Diff=-0.109D-08 RMSDP= 0.647D-06. It= 19 PL= 0.253D-05 DiagD=F ESCF= -1.368102 Diff=-0.362D-09 RMSDP= 0.291D-06. It= 20 PL= 0.725D-06 DiagD=F ESCF= -1.368102 Diff= 0.826D-09 RMSDP= 0.219D-06. It= 21 PL= 0.564D-06 DiagD=F ESCF= -1.368102 Diff=-0.768D-09 RMSDP= 0.613D-06. It= 22 PL= 0.678D-07 DiagD=F ESCF= -1.368102 Diff=-0.346D-08 RMSDP= 0.258D-07. Energy= -0.050277805037 NIter= 23. Dipole moment= 2.079677 -0.040486 -0.699676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292619 -0.000580921 -0.000817558 2 6 0.000077379 0.000935646 -0.000058940 3 1 -0.000060801 -0.000203652 -0.000352696 4 1 0.000118527 0.000353179 0.000293657 5 6 0.001679521 -0.001312961 0.001129592 6 8 -0.002320296 0.001547664 -0.000332214 7 6 0.000860120 -0.000144186 -0.000189003 8 8 -0.002084396 -0.000521732 -0.000166358 9 8 0.000751035 -0.000169265 -0.000082315 10 6 0.000142632 -0.000678704 0.000218397 11 6 -0.000518200 -0.000140682 0.000899539 12 1 -0.000009578 -0.000064560 -0.000061805 13 1 -0.000027719 -0.000036353 -0.000045988 14 6 0.000967881 -0.000277307 0.000325727 15 6 -0.002129107 0.000659664 0.000515839 16 1 -0.000055691 0.000144653 0.000069452 17 1 0.000374747 0.000167084 0.000658359 18 1 -0.001069467 0.000601658 -0.000154351 19 6 0.000504487 -0.000256801 -0.000707257 20 6 0.002845957 -0.000832305 0.000278985 21 1 -0.000948324 0.000943246 -0.001458407 22 1 -0.000083403 0.000106418 -0.000041776 23 1 0.000692078 -0.000239783 0.000079121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845957 RMS 0.000820424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002582963 RMS 0.000446366 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.20440 -0.00022 0.00201 0.00524 0.00923 Eigenvalues --- 0.01179 0.01240 0.01328 0.01505 0.01756 Eigenvalues --- 0.01958 0.02283 0.02514 0.02689 0.02842 Eigenvalues --- 0.02882 0.03135 0.03235 0.03443 0.03589 Eigenvalues --- 0.03875 0.04062 0.04326 0.04683 0.04761 Eigenvalues --- 0.05450 0.06223 0.07366 0.09166 0.10395 Eigenvalues --- 0.10498 0.11049 0.11187 0.11970 0.12546 Eigenvalues --- 0.14079 0.15328 0.16306 0.17499 0.23574 Eigenvalues --- 0.25500 0.27165 0.28781 0.29488 0.31625 Eigenvalues --- 0.32722 0.33692 0.34659 0.35440 0.35870 Eigenvalues --- 0.36195 0.36500 0.37340 0.39154 0.41776 Eigenvalues --- 0.43853 0.48624 0.51412 0.69329 0.72235 Eigenvalues --- 0.78917 0.97511 1.055101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14967 -0.01004 -0.01562 -0.00346 -0.04985 R6 R7 R8 R9 R10 1 0.23289 0.03563 0.00972 0.07325 -0.01030 R11 R12 R13 R14 R15 1 -0.00412 0.01266 0.10214 -0.06883 0.16361 R16 R17 R18 R19 R20 1 0.00023 -0.13443 -0.00123 -0.13364 -0.01381 R21 R22 R23 R24 R25 1 -0.00791 0.03551 -0.00408 0.00497 -0.00708 R26 R27 R28 A1 A2 1 0.00041 0.07369 -0.00727 0.06558 0.01805 A3 A4 A5 A6 A7 1 -0.00411 0.01789 0.04700 0.02987 -0.00026 A8 A9 A10 A11 A12 1 -0.08369 -0.01706 -0.02885 0.04593 -0.03367 A13 A14 A15 A16 A17 1 -0.01025 -0.02620 0.11551 0.03634 -0.03267 A18 A19 A20 A21 A22 1 -0.00809 -0.03020 0.01784 0.01824 -0.02749 A23 A24 A25 A26 A27 1 0.00714 0.02768 0.03559 0.01884 0.00458 A28 A29 A30 A31 A32 1 0.06184 -0.05008 0.04942 0.01239 -0.04644 A33 A34 A35 A36 A37 1 -0.02968 0.24102 0.20561 0.05971 0.00458 A38 A39 A40 A41 A42 1 -0.00240 -0.01122 -0.00161 0.00451 0.07480 A43 A44 A45 A46 A47 1 -0.04968 -0.01811 -0.03253 0.28219 0.24346 A48 D1 D2 D3 D4 1 0.22114 -0.01852 0.11118 0.07194 -0.17402 D5 D6 D7 D8 D9 1 -0.04433 -0.08357 0.06607 0.07532 0.07063 D10 D11 D12 D13 D14 1 -0.10255 -0.09330 -0.09799 0.01504 0.00008 D15 D16 D17 D18 D19 1 0.14136 0.12640 -0.06232 -0.01943 -0.01235 D20 D21 D22 D23 D24 1 0.03054 0.04716 0.03545 -0.03032 -0.02326 D25 D26 D27 D28 D29 1 -0.07534 -0.06770 0.03740 -0.06198 -0.02870 D30 D31 D32 D33 D34 1 0.02433 -0.02598 0.06502 0.01471 -0.14812 D35 D36 D37 D38 D39 1 0.02529 -0.11217 0.06123 0.14436 -0.01704 D40 D41 D42 D43 D44 1 0.09956 -0.06184 -0.11471 -0.09621 -0.13736 D45 D46 D47 D48 D49 1 0.04245 0.06095 0.01980 -0.15937 -0.07403 D50 D51 D52 D53 D54 1 -0.13837 -0.05303 -0.08557 -0.00023 0.00107 D55 D56 D57 D58 D59 1 0.08907 0.06889 -0.08005 0.00795 -0.01223 D60 D61 D62 D63 D64 1 -0.05092 0.03709 0.01691 0.13612 0.08993 D65 D66 D67 D68 D69 1 0.09967 -0.03031 -0.07649 -0.06675 0.08177 D70 D71 D72 D73 D74 1 0.07313 -0.01723 0.11783 0.10919 0.01883 D75 D76 D77 1 0.08744 0.07879 -0.01156 RFO step: Lambda0=4.282211595D-08 Lambda=-6.75240740D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02857069 RMS(Int)= 0.00079628 Iteration 2 RMS(Cart)= 0.00082650 RMS(Int)= 0.00028702 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00028702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66505 0.00012 0.00000 0.00538 0.00542 2.67046 R2 2.06501 -0.00018 0.00000 -0.00034 -0.00034 2.06467 R3 2.81244 -0.00059 0.00000 -0.00026 -0.00033 2.81211 R4 2.06470 0.00005 0.00000 0.00078 0.00078 2.06549 R5 2.81408 -0.00045 0.00000 -0.00409 -0.00386 2.81022 R6 5.38599 -0.00002 0.00000 0.00113 0.00088 5.38686 R7 2.30421 0.00223 0.00000 0.00078 0.00113 2.30534 R8 2.66405 0.00031 0.00000 -0.00196 -0.00185 2.66220 R9 4.48533 0.00004 0.00000 -0.01923 -0.01955 4.46579 R10 4.96698 0.00092 0.00000 -0.00744 -0.00713 4.95985 R11 2.30788 -0.00159 0.00000 0.00096 0.00119 2.30907 R12 2.66323 -0.00022 0.00000 0.00217 0.00224 2.66546 R13 4.68696 -0.00068 0.00000 -0.07180 -0.07216 4.61480 R14 5.28359 -0.00085 0.00000 -0.11691 -0.11668 5.16691 R15 2.63948 -0.00044 0.00000 -0.00829 -0.00827 2.63121 R16 2.07778 0.00000 0.00000 -0.00006 -0.00006 2.07773 R17 2.63445 0.00060 0.00000 0.00736 0.00737 2.64182 R18 2.07787 -0.00001 0.00000 0.00012 0.00012 2.07799 R19 2.63460 0.00060 0.00000 0.00427 0.00429 2.63889 R20 2.81450 0.00119 0.00000 0.00255 0.00256 2.81706 R21 2.08330 -0.00006 0.00000 -0.00118 -0.00118 2.08212 R22 2.12322 -0.00032 0.00000 0.00032 0.00030 2.12352 R23 2.12883 -0.00049 0.00000 -0.00232 -0.00232 2.12651 R24 2.88331 -0.00258 0.00000 -0.00768 -0.00784 2.87547 R25 2.81523 -0.00010 0.00000 -0.00032 -0.00034 2.81489 R26 2.08263 0.00011 0.00000 0.00097 0.00097 2.08361 R27 2.12078 0.00168 0.00000 0.00311 0.00303 2.12381 R28 2.12693 -0.00027 0.00000 -0.00217 -0.00217 2.12476 A1 2.19786 0.00003 0.00000 -0.00211 -0.00210 2.19576 A2 1.86993 -0.00011 0.00000 -0.00512 -0.00504 1.86488 A3 2.09950 0.00003 0.00000 -0.00140 -0.00153 2.09797 A4 2.19875 -0.00012 0.00000 -0.00534 -0.00524 2.19351 A5 1.86446 0.00014 0.00000 0.00377 0.00371 1.86818 A6 1.74281 -0.00027 0.00000 -0.02926 -0.02951 1.71331 A7 2.10247 0.00009 0.00000 0.00519 0.00527 2.10773 A8 2.21396 0.00024 0.00000 0.03254 0.03275 2.24671 A9 2.35618 -0.00018 0.00000 -0.00376 -0.00382 2.35237 A10 1.90425 -0.00014 0.00000 -0.00072 -0.00083 1.90342 A11 2.02275 0.00033 0.00000 0.00447 0.00456 2.02731 A12 1.56952 -0.00021 0.00000 -0.02994 -0.03038 1.53914 A13 2.35286 -0.00002 0.00000 0.00085 0.00048 2.35334 A14 1.90175 0.00022 0.00000 0.00195 0.00194 1.90369 A15 1.60219 -0.00044 0.00000 -0.01266 -0.01265 1.58954 A16 2.02850 -0.00020 0.00000 -0.00271 -0.00236 2.02614 A17 1.50609 0.00005 0.00000 0.04298 0.04231 1.54839 A18 1.88411 -0.00011 0.00000 0.00029 0.00029 1.88441 A19 2.10089 0.00009 0.00000 0.00349 0.00352 2.10441 A20 2.06186 -0.00020 0.00000 -0.00221 -0.00232 2.05954 A21 2.10765 0.00012 0.00000 -0.00178 -0.00172 2.10592 A22 2.10093 0.00023 0.00000 0.00287 0.00287 2.10380 A23 2.06131 -0.00038 0.00000 0.00054 0.00042 2.06172 A24 2.10769 0.00020 0.00000 -0.00137 -0.00135 2.10634 A25 2.08518 -0.00011 0.00000 -0.00025 -0.00021 2.08497 A26 2.10221 -0.00005 0.00000 -0.00001 0.00003 2.10224 A27 2.02252 0.00019 0.00000 0.00188 0.00178 2.02430 A28 1.92861 -0.00020 0.00000 -0.01479 -0.01440 1.91421 A29 1.86595 0.00032 0.00000 0.02129 0.02112 1.88707 A30 1.97833 0.00053 0.00000 0.00487 0.00473 1.98307 A31 1.85643 0.00006 0.00000 -0.00641 -0.00620 1.85023 A32 1.91382 -0.00004 0.00000 0.00529 0.00469 1.91851 A33 1.91622 -0.00070 0.00000 -0.01083 -0.01046 1.90576 A34 1.84354 0.00003 0.00000 0.03240 0.03213 1.87567 A35 2.15484 -0.00015 0.00000 0.05553 0.05552 2.21036 A36 2.08971 0.00059 0.00000 0.00006 0.00005 2.08976 A37 2.10236 -0.00023 0.00000 -0.00085 -0.00078 2.10157 A38 2.02200 -0.00035 0.00000 -0.00175 -0.00182 2.02018 A39 1.98141 -0.00017 0.00000 -0.00466 -0.00472 1.97669 A40 1.90871 0.00038 0.00000 -0.00714 -0.00782 1.90089 A41 1.91382 -0.00034 0.00000 -0.00383 -0.00341 1.91041 A42 1.91871 0.00006 0.00000 -0.00015 0.00008 1.91880 A43 1.87709 0.00005 0.00000 0.00104 0.00078 1.87787 A44 1.86001 0.00002 0.00000 0.01629 0.01654 1.87655 A45 0.94635 0.00024 0.00000 -0.00099 -0.00088 0.94547 A46 1.34752 -0.00034 0.00000 -0.00183 -0.00132 1.34621 A47 1.89522 -0.00045 0.00000 -0.00078 -0.00101 1.89422 A48 2.23533 -0.00015 0.00000 -0.02176 -0.02264 2.21270 D1 0.01451 -0.00005 0.00000 -0.02120 -0.02114 -0.00664 D2 2.64879 0.00020 0.00000 -0.01193 -0.01158 2.63720 D3 -2.62867 0.00015 0.00000 -0.02669 -0.02690 -2.65557 D4 -2.62242 0.00007 0.00000 -0.00333 -0.00350 -2.62592 D5 0.01185 0.00032 0.00000 0.00594 0.00606 0.01792 D6 1.01758 0.00027 0.00000 -0.00882 -0.00925 1.00833 D7 3.10600 -0.00013 0.00000 0.00982 0.01013 3.11613 D8 -0.02142 -0.00032 0.00000 0.00197 0.00193 -0.01949 D9 -1.53456 -0.00023 0.00000 -0.03916 -0.03850 -1.57306 D10 0.43502 -0.00002 0.00000 0.02665 0.02671 0.46173 D11 -2.69240 -0.00021 0.00000 0.01880 0.01850 -2.67389 D12 2.07765 -0.00012 0.00000 -0.02234 -0.02193 2.05572 D13 -3.14151 -0.00039 0.00000 -0.02616 -0.02660 3.11507 D14 0.00138 -0.00022 0.00000 -0.01201 -0.01217 -0.01079 D15 -0.47354 -0.00024 0.00000 -0.02116 -0.02126 -0.49480 D16 2.66936 -0.00006 0.00000 -0.00701 -0.00683 2.66252 D17 -2.22659 -0.00069 0.00000 -0.02612 -0.02666 -2.25325 D18 1.25390 -0.00057 0.00000 0.03119 0.03097 1.28487 D19 1.41957 -0.00034 0.00000 -0.01608 -0.01630 1.40327 D20 -1.38313 -0.00022 0.00000 0.04122 0.04133 -1.34180 D21 -0.01483 0.00002 0.00000 0.01323 0.01335 -0.00148 D22 3.12779 0.00016 0.00000 0.02436 0.02476 -3.13063 D23 -1.62592 0.00001 0.00000 0.01467 0.01491 -1.61101 D24 1.82489 -0.00037 0.00000 0.05423 0.05431 1.87920 D25 0.02221 0.00018 0.00000 -0.00944 -0.00949 0.01272 D26 -3.10817 0.00003 0.00000 -0.01567 -0.01599 -3.12416 D27 1.60400 -0.00028 0.00000 -0.00823 -0.00839 1.59561 D28 0.04145 -0.00003 0.00000 0.05520 0.05486 0.09631 D29 -1.85903 -0.00027 0.00000 0.05204 0.05195 -1.80708 D30 -0.00171 0.00013 0.00000 0.01372 0.01373 0.01203 D31 -2.97038 -0.00018 0.00000 0.00070 0.00085 -2.96954 D32 2.97008 0.00023 0.00000 0.01029 0.01013 2.98021 D33 0.00140 -0.00008 0.00000 -0.00274 -0.00275 -0.00135 D34 0.59811 -0.00004 0.00000 0.00997 0.01021 0.60832 D35 -2.95036 -0.00008 0.00000 0.00246 0.00268 -2.94768 D36 -2.71398 0.00006 0.00000 0.00705 0.00714 -2.70684 D37 0.02074 0.00003 0.00000 -0.00046 -0.00040 0.02034 D38 -0.61214 0.00052 0.00000 0.00642 0.00616 -0.60598 D39 2.94773 0.00038 0.00000 0.00159 0.00135 2.94908 D40 2.70307 0.00021 0.00000 -0.00709 -0.00718 2.69589 D41 -0.02025 0.00007 0.00000 -0.01193 -0.01199 -0.03224 D42 2.75222 0.00018 0.00000 -0.01335 -0.01372 2.73850 D43 -1.51779 0.00033 0.00000 -0.01665 -0.01689 -1.53468 D44 0.59603 0.00000 0.00000 -0.01256 -0.01231 0.58372 D45 -0.78914 0.00026 0.00000 -0.00914 -0.00950 -0.79864 D46 1.22404 0.00041 0.00000 -0.01245 -0.01267 1.21137 D47 -2.94533 0.00008 0.00000 -0.00835 -0.00809 -2.95342 D48 -0.72032 0.00001 0.00000 -0.04129 -0.04138 -0.76169 D49 -0.35754 -0.00021 0.00000 -0.04044 -0.04097 -0.39851 D50 -2.73945 -0.00031 0.00000 -0.05541 -0.05560 -2.79506 D51 -2.37668 -0.00052 0.00000 -0.05455 -0.05519 -2.43187 D52 1.47273 0.00052 0.00000 -0.04173 -0.04216 1.43057 D53 1.83551 0.00030 0.00000 -0.04087 -0.04176 1.79375 D54 -0.02137 -0.00029 0.00000 0.01642 0.01641 -0.00496 D55 2.12835 -0.00005 0.00000 0.00759 0.00746 2.13581 D56 -2.12120 0.00001 0.00000 0.02094 0.02095 -2.10025 D57 -2.18564 -0.00037 0.00000 0.02820 0.02825 -2.15739 D58 -0.03592 -0.00014 0.00000 0.01937 0.01931 -0.01662 D59 1.99771 -0.00008 0.00000 0.03272 0.03279 2.03051 D60 2.06390 -0.00002 0.00000 0.03915 0.03906 2.10296 D61 -2.06957 0.00022 0.00000 0.03032 0.03012 -2.03945 D62 -0.03593 0.00028 0.00000 0.04366 0.04361 0.00768 D63 -0.56114 0.00022 0.00000 -0.01658 -0.01680 -0.57795 D64 -2.70536 -0.00020 0.00000 -0.00384 -0.00340 -2.70876 D65 1.55934 -0.00028 0.00000 -0.02366 -0.02355 1.53579 D66 2.96924 0.00024 0.00000 -0.00958 -0.00982 2.95942 D67 0.82502 -0.00018 0.00000 0.00316 0.00359 0.82861 D68 -1.19346 -0.00026 0.00000 -0.01667 -0.01656 -1.21002 D69 -1.49415 0.00005 0.00000 -0.00577 -0.00556 -1.49971 D70 -1.45159 0.00016 0.00000 -0.03579 -0.03573 -1.48732 D71 -1.84385 -0.00010 0.00000 -0.05858 -0.05752 -1.90137 D72 0.69231 0.00013 0.00000 -0.01672 -0.01681 0.67550 D73 0.73487 0.00024 0.00000 -0.04674 -0.04697 0.68790 D74 0.34262 -0.00001 0.00000 -0.06953 -0.06877 0.27385 D75 2.72156 0.00023 0.00000 -0.00659 -0.00659 2.71497 D76 2.76412 0.00034 0.00000 -0.03661 -0.03676 2.72736 D77 2.37187 0.00008 0.00000 -0.05940 -0.05856 2.31331 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.098760 0.001800 NO RMS Displacement 0.028352 0.001200 NO Predicted change in Energy=-2.004897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612992 -3.452725 -0.444938 2 6 0 -0.756695 -3.105783 -0.468978 3 1 0 1.119818 -4.000219 0.353250 4 1 0 -1.488786 -3.345697 0.306360 5 6 0 -0.875907 -1.856870 -1.267408 6 8 0 -1.803858 -1.148178 -1.620824 7 6 0 1.337805 -2.401109 -1.208617 8 8 0 2.509510 -2.188203 -1.482187 9 8 0 0.406053 -1.461955 -1.697840 10 6 0 -1.391034 -5.584170 -1.066515 11 6 0 -0.048061 -5.951354 -1.048810 12 1 0 -2.111239 -6.064936 -0.388992 13 1 0 0.307906 -6.735181 -0.364651 14 6 0 0.857092 -5.172124 -1.772376 15 6 0 0.426580 -4.551598 -3.057623 16 1 0 1.942309 -5.312747 -1.643881 17 1 0 1.074132 -3.661453 -3.283608 18 1 0 0.616250 -5.291243 -3.884213 19 6 0 -1.753100 -4.455105 -1.807117 20 6 0 -1.039484 -4.144610 -3.077226 21 1 0 -1.109283 -3.044654 -3.297034 22 1 0 -2.761586 -4.021024 -1.705884 23 1 0 -1.568461 -4.689658 -3.906275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413149 0.000000 3 H 1.092577 2.235481 0.000000 4 H 2.234586 1.093008 2.689871 0.000000 5 C 2.332387 1.487106 3.347147 2.251438 0.000000 6 O 3.540453 2.501103 4.536407 2.939796 1.219935 7 C 1.488105 2.330357 2.245907 3.343205 2.280389 8 O 2.504333 3.540712 2.929757 4.530460 3.408366 9 O 2.361304 2.358867 3.340542 3.340018 1.408776 10 C 2.990909 2.627135 3.290745 2.627756 3.768087 11 C 2.654205 2.989255 2.671449 3.271333 4.183051 12 H 3.774681 3.255423 3.905600 2.874930 4.472749 13 H 3.297581 3.783753 2.941869 3.894477 5.100421 14 C 2.185866 2.927955 2.441448 3.627688 3.774809 15 C 2.840492 3.192429 3.524010 4.054529 3.487535 16 H 2.581518 3.679092 2.527401 4.409664 4.475172 17 H 2.883447 3.403357 3.652887 4.422230 3.335301 18 H 3.899843 4.280776 4.458297 5.077128 4.568273 19 C 2.908383 2.145719 3.623225 2.401548 2.794920 20 C 3.184073 2.821717 4.056056 3.505537 2.921635 21 H 3.356666 2.850606 4.382530 3.635808 2.363192 22 H 3.647017 2.527289 4.393832 2.474917 2.903724 23 H 4.274295 3.870741 5.083868 4.422541 3.932930 6 7 8 9 10 6 O 0.000000 7 C 3.407316 0.000000 8 O 4.439146 1.221909 0.000000 9 O 2.233404 1.410501 2.235727 0.000000 10 C 4.489511 4.195073 5.188412 4.541008 0.000000 11 C 5.145923 3.814499 4.570590 4.558746 1.392377 12 H 5.078032 5.098169 6.129883 5.407151 1.099486 13 H 6.103451 4.533999 5.174066 5.440031 2.168833 14 C 4.826569 2.868351 3.423227 3.738228 2.392090 15 C 4.315381 2.978886 3.522248 3.375696 2.886943 16 H 5.601602 3.005415 3.179723 4.146275 3.393847 17 H 4.167041 2.442045 2.734208 2.792630 3.832673 18 H 5.305171 4.004040 4.356951 4.414505 3.471948 19 C 3.312559 3.759095 4.838829 3.692266 1.397989 20 C 3.418184 3.490415 4.355116 3.344984 2.497775 21 H 2.624640 3.280835 4.137976 2.712674 3.391717 22 H 3.029476 4.435810 5.585135 4.072203 2.175002 23 H 4.221467 4.578341 5.363146 4.381091 2.982594 11 12 13 14 15 11 C 0.000000 12 H 2.169094 0.000000 13 H 1.099623 2.510396 0.000000 14 C 1.396442 3.394386 2.174038 0.000000 15 C 2.493979 3.981497 3.469037 1.490722 0.000000 16 H 2.173362 4.309501 2.516152 1.101809 2.208042 17 H 3.390764 4.929718 4.307576 2.147802 1.123721 18 H 2.986062 4.500486 3.816720 2.128862 1.125300 19 C 2.391850 2.175063 3.395173 2.707106 2.514772 20 C 2.891663 3.473171 3.985546 2.520995 1.521633 21 H 3.824867 4.310770 4.922122 3.273735 2.164965 22 H 3.394281 2.516890 4.311303 3.797932 3.503300 23 H 3.473989 3.815400 4.499780 3.266437 2.172432 16 17 18 19 20 16 H 0.000000 17 H 2.483789 0.000000 18 H 2.603456 1.796273 0.000000 19 C 3.797136 3.286814 3.259950 0.000000 20 C 3.508577 2.177935 2.169666 1.489574 0.000000 21 H 4.146008 2.268903 2.892993 2.150285 1.123873 22 H 4.878425 4.163080 4.215252 1.102597 2.204878 23 H 4.222816 2.903139 2.266132 2.120276 1.124374 21 22 23 21 H 0.000000 22 H 2.493023 0.000000 23 H 1.813301 2.590818 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 -0.301593 -0.722395 -1.088415 2 6 0 -0.281987 0.690535 -1.103674 3 1 0 0.044348 -1.375219 -1.893320 4 1 0 0.087774 1.314153 -1.921625 5 6 0 -1.403958 1.151213 -0.243185 6 8 0 -1.825599 2.240449 0.108986 7 6 0 -1.452835 -1.128645 -0.237499 8 8 0 -1.942068 -2.197153 0.097171 9 8 0 -2.086941 0.027724 0.262737 10 6 0 2.309362 0.675770 -0.671778 11 6 0 2.316556 -0.716455 -0.652458 12 1 0 2.914588 1.228038 -1.404970 13 1 0 2.936541 -1.281913 -1.363124 14 6 0 1.378929 -1.368567 0.151067 15 6 0 0.974337 -0.757362 1.449138 16 1 0 1.226888 -2.456145 0.061406 17 1 0 -0.036006 -1.145392 1.751444 18 1 0 1.691944 -1.110188 2.240879 19 6 0 1.361724 1.338231 0.114034 20 6 0 0.960571 0.764071 1.428662 21 1 0 -0.067812 1.122830 1.705811 22 1 0 1.196264 2.421718 -0.005961 23 1 0 1.675698 1.155569 2.202963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217490 0.8790364 0.6741740 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 424.6851237587 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= 12.576594 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.373361 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.266532 Diff=-0.893D+00 RMSDP= 0.239D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.403460 Diff=-0.137D+00 RMSDP= 0.296D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.364937 Diff= 0.385D-01 RMSDP= 0.120D-03. It= 6 PL= 0.664D-03 DiagD=F ESCF= -1.365304 Diff=-0.366D-03 RMSDP= 0.113D-03. It= 7 PL= 0.938D-04 DiagD=F ESCF= -1.365512 Diff=-0.209D-03 RMSDP= 0.120D-04. It= 8 PL= 0.544D-04 DiagD=F ESCF= -1.365418 Diff= 0.945D-04 RMSDP= 0.773D-05. It= 9 PL= 0.380D-04 DiagD=F ESCF= -1.365419 Diff=-0.995D-06 RMSDP= 0.135D-04. It= 10 PL= 0.101D-04 DiagD=F ESCF= -1.365421 Diff=-0.194D-05 RMSDP= 0.211D-05. It= 11 PL= 0.809D-05 DiagD=F ESCF= -1.365420 Diff= 0.934D-06 RMSDP= 0.158D-05. It= 12 PL= 0.563D-05 DiagD=F ESCF= -1.365420 Diff=-0.388D-07 RMSDP= 0.345D-05. It= 13 PL= 0.993D-06 DiagD=F ESCF= -1.365420 Diff=-0.117D-06 RMSDP= 0.352D-06. It= 14 PL= 0.926D-06 DiagD=F ESCF= -1.365420 Diff= 0.680D-07 RMSDP= 0.266D-06. 3-point extrapolation. It= 15 PL= 0.623D-06 DiagD=F ESCF= -1.365420 Diff=-0.122D-08 RMSDP= 0.653D-06. It= 16 PL= 0.233D-05 DiagD=F ESCF= -1.365420 Diff=-0.509D-09 RMSDP= 0.310D-06. It= 17 PL= 0.683D-06 DiagD=F ESCF= -1.365420 Diff= 0.108D-08 RMSDP= 0.235D-06. It= 18 PL= 0.521D-06 DiagD=F ESCF= -1.365420 Diff=-0.880D-09 RMSDP= 0.698D-06. It= 19 PL= 0.763D-07 DiagD=F ESCF= -1.365420 Diff=-0.438D-08 RMSDP= 0.204D-07. Energy= -0.050179237967 NIter= 20. Dipole moment= 2.088605 -0.024843 -0.701502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157322 -0.001351710 -0.001456468 2 6 -0.000480539 -0.003259871 -0.000907437 3 1 -0.000109941 -0.000385856 -0.000483149 4 1 0.000316421 0.001102328 0.000663296 5 6 0.001201757 0.000052259 0.000828061 6 8 -0.001193024 0.001606470 0.000132867 7 6 0.002200847 -0.000445833 -0.000817217 8 8 -0.003296616 -0.000512448 0.000440067 9 8 0.000899338 -0.000195399 -0.000266039 10 6 -0.001936203 0.001077509 -0.000412977 11 6 0.002519971 -0.000586953 0.000203937 12 1 -0.000135893 -0.000201664 -0.000256409 13 1 0.000061478 0.000217296 0.000201153 14 6 -0.001144385 0.001868269 0.000298571 15 6 0.001803925 0.000253863 0.000611530 16 1 -0.000053989 0.000363247 0.000223218 17 1 0.000257817 0.000697815 -0.000216128 18 1 0.000138673 -0.001015171 0.000689766 19 6 -0.000700554 0.000753736 0.001629934 20 6 0.002192370 0.000240064 0.001962357 21 1 -0.002106727 -0.000336023 -0.002195847 22 1 -0.000402472 -0.000544877 -0.000387246 23 1 -0.000189577 0.000602949 -0.000485839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296616 RMS 0.001128571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004274450 RMS 0.000946848 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 24 25 26 27 28 Eigenvalues --- -0.20773 -0.00222 0.00289 0.00572 0.00922 Eigenvalues --- 0.01173 0.01236 0.01358 0.01496 0.01780 Eigenvalues --- 0.01999 0.02252 0.02630 0.02684 0.02825 Eigenvalues --- 0.02904 0.03145 0.03217 0.03540 0.03638 Eigenvalues --- 0.03877 0.04074 0.04284 0.04686 0.04765 Eigenvalues --- 0.05478 0.06225 0.07504 0.09227 0.10395 Eigenvalues --- 0.10523 0.11047 0.11203 0.12018 0.12593 Eigenvalues --- 0.14112 0.15293 0.16337 0.17534 0.23610 Eigenvalues --- 0.25603 0.27198 0.28804 0.29485 0.31629 Eigenvalues --- 0.32744 0.33690 0.34659 0.35448 0.35897 Eigenvalues --- 0.36195 0.36500 0.37337 0.39153 0.41789 Eigenvalues --- 0.43888 0.48647 0.51560 0.69330 0.72255 Eigenvalues --- 0.79044 0.97517 1.056461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15140 -0.00989 -0.01735 -0.00372 -0.04783 R6 R7 R8 R9 R10 1 0.20973 0.03521 0.01194 0.04471 -0.02567 R11 R12 R13 R14 R15 1 -0.00642 0.01116 0.15644 0.00789 0.16586 R16 R17 R18 R19 R20 1 0.00022 -0.13518 -0.00132 -0.13429 -0.01516 R21 R22 R23 R24 R25 1 -0.00762 0.03450 -0.00304 0.00574 -0.00739 R26 R27 R28 A1 A2 1 0.00021 0.07429 -0.00605 0.06792 0.02217 A3 A4 A5 A6 A7 1 -0.00106 0.01569 0.04386 0.03298 0.00382 A8 A9 A10 A11 A12 1 -0.08374 -0.01308 -0.02852 0.04178 -0.03894 A13 A14 A15 A16 A17 1 -0.00827 -0.02810 0.12409 0.03628 -0.05350 A18 A19 A20 A21 A22 1 -0.00819 -0.03204 0.01918 0.01822 -0.02877 A23 A24 A25 A26 A27 1 0.00612 0.02806 0.03233 0.01979 0.00450 A28 A29 A30 A31 A32 1 0.07416 -0.05867 0.04848 0.01182 -0.05105 A33 A34 A35 A36 A37 1 -0.02785 0.21362 0.17373 0.06050 0.00358 A38 A39 A40 A41 A42 1 -0.00282 -0.00931 0.00026 0.00339 0.08197 A43 A44 A45 A46 A47 1 -0.05140 -0.02671 -0.02751 0.28630 0.24982 A48 D1 D2 D3 D4 1 0.22588 -0.00447 0.12588 0.08269 -0.17217 D5 D6 D7 D8 D9 1 -0.04182 -0.08501 0.04237 0.06304 0.07714 D10 D11 D12 D13 D14 1 -0.13826 -0.11759 -0.10349 0.02452 0.00834 D15 D16 D17 D18 D19 1 0.15040 0.13423 -0.05651 -0.02145 -0.00901 D20 D21 D22 D23 D24 1 0.02605 0.03093 0.01856 -0.04638 -0.02333 D25 D26 D27 D28 D29 1 -0.05805 -0.04161 0.05530 -0.06539 -0.03449 D30 D31 D32 D33 D34 1 0.01251 -0.02812 0.04906 0.00843 -0.14864 D35 D36 D37 D38 D39 1 0.01955 -0.11728 0.05091 0.14089 -0.01580 D40 D41 D42 D43 D44 1 0.10563 -0.05105 -0.09402 -0.07291 -0.11853 D45 D46 D47 D48 D49 1 0.05904 0.08014 0.03453 -0.15575 -0.07486 D50 D51 D52 D53 D54 1 -0.13033 -0.04944 -0.07768 0.00321 -0.02248 D55 D56 D57 D58 D59 1 0.07667 0.04661 -0.11559 -0.01644 -0.04650 D60 D61 D62 D63 D64 1 -0.08515 0.01399 -0.01607 0.15251 0.09844 D65 D66 D67 D68 D69 1 0.11527 -0.00869 -0.06276 -0.04593 0.07313 D70 D71 D72 D73 D74 1 0.06719 -0.02572 0.11629 0.11035 0.01744 D75 D76 D77 1 0.08395 0.07801 -0.01489 RFO step: Lambda0=2.292797519D-04 Lambda=-2.43326562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.103 Iteration 1 RMS(Cart)= 0.01656140 RMS(Int)= 0.00040366 Iteration 2 RMS(Cart)= 0.00043943 RMS(Int)= 0.00015388 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67046 0.00017 0.00000 -0.00601 -0.00604 2.66442 R2 2.06467 -0.00021 0.00000 -0.00063 -0.00063 2.06404 R3 2.81211 0.00050 0.00000 0.00188 0.00185 2.81396 R4 2.06549 0.00002 0.00000 -0.00049 -0.00049 2.06499 R5 2.81022 0.00164 0.00000 -0.00106 -0.00104 2.80918 R6 5.38686 -0.00148 0.00000 0.04473 0.04470 5.43156 R7 2.30534 0.00205 0.00000 -0.00307 -0.00308 2.30226 R8 2.66220 0.00032 0.00000 0.00074 0.00057 2.66277 R9 4.46579 -0.00019 0.00000 0.05374 0.05364 4.51943 R10 4.95985 0.00108 0.00000 0.01185 0.01188 4.97173 R11 2.30907 -0.00248 0.00000 -0.00007 -0.00047 2.30860 R12 2.66546 -0.00032 0.00000 -0.00045 -0.00058 2.66488 R13 4.61480 -0.00187 0.00000 -0.10801 -0.10787 4.50693 R14 5.16691 -0.00124 0.00000 -0.14928 -0.14912 5.01778 R15 2.63121 0.00212 0.00000 0.00877 0.00876 2.63997 R16 2.07773 0.00002 0.00000 -0.00016 -0.00016 2.07757 R17 2.64182 -0.00071 0.00000 -0.00676 -0.00676 2.63506 R18 2.07799 -0.00001 0.00000 0.00007 0.00007 2.07806 R19 2.63889 -0.00016 0.00000 -0.00743 -0.00744 2.63145 R20 2.81706 -0.00039 0.00000 -0.00254 -0.00258 2.81448 R21 2.08212 -0.00007 0.00000 0.00098 0.00098 2.08310 R22 2.12352 -0.00127 0.00000 0.00229 0.00246 2.12598 R23 2.12651 0.00018 0.00000 0.00000 0.00000 2.12651 R24 2.87547 0.00091 0.00000 0.00764 0.00787 2.88334 R25 2.81489 0.00091 0.00000 0.00242 0.00247 2.81736 R26 2.08361 0.00012 0.00000 -0.00036 -0.00036 2.08325 R27 2.12381 -0.00062 0.00000 0.00013 0.00011 2.12392 R28 2.12476 0.00016 0.00000 0.00106 0.00106 2.12582 A1 2.19576 -0.00013 0.00000 -0.00265 -0.00260 2.19316 A2 1.86488 -0.00021 0.00000 0.00032 0.00017 1.86505 A3 2.09797 0.00003 0.00000 0.00372 0.00381 2.10178 A4 2.19351 0.00008 0.00000 0.00712 0.00717 2.20068 A5 1.86818 -0.00012 0.00000 0.00153 0.00148 1.86965 A6 1.71331 0.00018 0.00000 0.00457 0.00448 1.71778 A7 2.10773 -0.00020 0.00000 -0.00913 -0.00912 2.09861 A8 2.24671 -0.00019 0.00000 -0.01112 -0.01105 2.23566 A9 2.35237 0.00022 0.00000 0.00193 0.00199 2.35436 A10 1.90342 -0.00018 0.00000 -0.00040 -0.00049 1.90293 A11 2.02731 -0.00004 0.00000 -0.00154 -0.00151 2.02580 A12 1.53914 0.00070 0.00000 0.02203 0.02194 1.56108 A13 2.35334 0.00049 0.00000 0.00121 0.00158 2.35492 A14 1.90369 0.00055 0.00000 -0.00043 -0.00048 1.90321 A15 1.58954 -0.00157 0.00000 0.00840 0.00837 1.59791 A16 2.02614 -0.00104 0.00000 -0.00073 -0.00110 2.02505 A17 1.54839 0.00089 0.00000 0.01277 0.01285 1.56124 A18 1.88441 -0.00005 0.00000 -0.00072 -0.00093 1.88348 A19 2.10441 0.00022 0.00000 -0.00208 -0.00209 2.10232 A20 2.05954 -0.00025 0.00000 0.00139 0.00141 2.06095 A21 2.10592 0.00001 0.00000 0.00178 0.00177 2.10770 A22 2.10380 0.00001 0.00000 -0.00377 -0.00376 2.10003 A23 2.06172 0.00000 0.00000 0.00372 0.00371 2.06543 A24 2.10634 0.00002 0.00000 0.00135 0.00133 2.10767 A25 2.08497 0.00046 0.00000 0.01225 0.01213 2.09710 A26 2.10224 -0.00028 0.00000 -0.00363 -0.00369 2.09855 A27 2.02430 -0.00016 0.00000 -0.00302 -0.00296 2.02134 A28 1.91421 -0.00108 0.00000 -0.00550 -0.00569 1.90852 A29 1.88707 0.00070 0.00000 -0.00181 -0.00166 1.88541 A30 1.98307 -0.00053 0.00000 -0.00502 -0.00519 1.97788 A31 1.85023 0.00015 0.00000 0.00208 0.00191 1.85214 A32 1.91851 0.00090 0.00000 -0.00094 -0.00053 1.91798 A33 1.90576 -0.00010 0.00000 0.01181 0.01168 1.91744 A34 1.87567 -0.00343 0.00000 0.02994 0.03007 1.90573 A35 2.21036 -0.00296 0.00000 0.03110 0.03099 2.24134 A36 2.08976 -0.00020 0.00000 -0.00080 -0.00087 2.08889 A37 2.10157 0.00012 0.00000 0.00481 0.00478 2.10636 A38 2.02018 0.00003 0.00000 0.00049 0.00051 2.02069 A39 1.97669 0.00052 0.00000 0.00756 0.00748 1.98417 A40 1.90089 0.00059 0.00000 0.00303 0.00333 1.90422 A41 1.91041 -0.00015 0.00000 -0.00078 -0.00087 1.90954 A42 1.91880 -0.00158 0.00000 0.00121 0.00102 1.91982 A43 1.87787 0.00019 0.00000 -0.00935 -0.00925 1.86863 A44 1.87655 0.00043 0.00000 -0.00230 -0.00240 1.87415 A45 0.94547 0.00087 0.00000 -0.00653 -0.00650 0.93897 A46 1.34621 -0.00427 0.00000 -0.01200 -0.01186 1.33435 A47 1.89422 -0.00373 0.00000 -0.01758 -0.01753 1.87669 A48 2.21270 -0.00300 0.00000 -0.00747 -0.00768 2.20501 D1 -0.00664 0.00035 0.00000 0.00552 0.00551 -0.00112 D2 2.63720 -0.00020 0.00000 0.00150 0.00150 2.63870 D3 -2.65557 0.00028 0.00000 0.00848 0.00841 -2.64716 D4 -2.62592 0.00093 0.00000 0.00152 0.00151 -2.62441 D5 0.01792 0.00039 0.00000 -0.00250 -0.00251 0.01541 D6 1.00833 0.00087 0.00000 0.00448 0.00440 1.01273 D7 3.11613 -0.00063 0.00000 0.03215 0.03215 -3.13490 D8 -0.01949 -0.00071 0.00000 0.02097 0.02099 0.00150 D9 -1.57306 -0.00112 0.00000 0.00456 0.00452 -1.56855 D10 0.46173 -0.00003 0.00000 0.03062 0.03062 0.49235 D11 -2.67389 -0.00011 0.00000 0.01945 0.01946 -2.65443 D12 2.05572 -0.00052 0.00000 0.00303 0.00298 2.05870 D13 3.11507 -0.00026 0.00000 -0.01704 -0.01707 3.09800 D14 -0.01079 0.00004 0.00000 -0.01676 -0.01676 -0.02755 D15 -0.49480 -0.00068 0.00000 -0.01545 -0.01545 -0.51025 D16 2.66252 -0.00037 0.00000 -0.01517 -0.01514 2.64738 D17 -2.25325 0.00035 0.00000 0.00177 0.00187 -2.25137 D18 1.28487 -0.00010 0.00000 -0.02274 -0.02284 1.26202 D19 1.40327 0.00016 0.00000 -0.00305 -0.00295 1.40032 D20 -1.34180 -0.00028 0.00000 -0.02756 -0.02767 -1.36947 D21 -0.00148 -0.00049 0.00000 0.02989 0.02988 0.02840 D22 -3.13063 -0.00025 0.00000 0.03007 0.03009 -3.10054 D23 -1.61101 0.00029 0.00000 0.02253 0.02258 -1.58844 D24 1.87920 -0.00047 0.00000 -0.02413 -0.02400 1.85520 D25 0.01272 0.00074 0.00000 -0.03150 -0.03149 -0.01877 D26 -3.12416 0.00067 0.00000 -0.04033 -0.04029 3.11874 D27 1.59561 -0.00063 0.00000 -0.01818 -0.01819 1.57742 D28 0.09631 0.00105 0.00000 -0.01929 -0.01903 0.07728 D29 -1.80708 0.00046 0.00000 -0.01887 -0.01872 -1.82580 D30 0.01203 -0.00032 0.00000 0.00334 0.00339 0.01542 D31 -2.96954 -0.00049 0.00000 -0.00592 -0.00594 -2.97548 D32 2.98021 -0.00043 0.00000 0.01061 0.01077 2.99098 D33 -0.00135 -0.00060 0.00000 0.00135 0.00143 0.00008 D34 0.60832 0.00005 0.00000 -0.01482 -0.01494 0.59338 D35 -2.94768 -0.00007 0.00000 -0.00233 -0.00244 -2.95012 D36 -2.70684 -0.00004 0.00000 -0.00794 -0.00793 -2.71478 D37 0.02034 -0.00016 0.00000 0.00454 0.00456 0.02491 D38 -0.60598 0.00007 0.00000 0.01937 0.01960 -0.58638 D39 2.94908 0.00004 0.00000 0.00465 0.00484 2.95392 D40 2.69589 -0.00009 0.00000 0.01058 0.01070 2.70659 D41 -0.03224 -0.00012 0.00000 -0.00414 -0.00406 -0.03630 D42 2.73850 0.00027 0.00000 -0.04326 -0.04300 2.69550 D43 -1.53468 0.00026 0.00000 -0.04470 -0.04464 -1.57932 D44 0.58372 0.00029 0.00000 -0.03425 -0.03436 0.54936 D45 -0.79864 0.00027 0.00000 -0.02953 -0.02924 -0.82788 D46 1.21137 0.00025 0.00000 -0.03097 -0.03088 1.18049 D47 -2.95342 0.00029 0.00000 -0.02051 -0.02060 -2.97402 D48 -0.76169 0.00228 0.00000 0.01964 0.01928 -0.74241 D49 -0.39851 0.00043 0.00000 0.04799 0.04861 -0.34989 D50 -2.79506 0.00192 0.00000 0.02338 0.02303 -2.77203 D51 -2.43187 0.00006 0.00000 0.05173 0.05236 -2.37951 D52 1.43057 0.00149 0.00000 0.00873 0.00838 1.43895 D53 1.79375 -0.00037 0.00000 0.03708 0.03772 1.83147 D54 -0.00496 -0.00042 0.00000 0.02404 0.02406 0.01909 D55 2.13581 -0.00167 0.00000 0.03298 0.03300 2.16881 D56 -2.10025 -0.00090 0.00000 0.03151 0.03153 -2.06872 D57 -2.15739 0.00068 0.00000 0.03558 0.03557 -2.12182 D58 -0.01662 -0.00057 0.00000 0.04451 0.04452 0.02790 D59 2.03051 0.00020 0.00000 0.04305 0.04305 2.07355 D60 2.10296 0.00006 0.00000 0.02685 0.02683 2.12979 D61 -2.03945 -0.00119 0.00000 0.03578 0.03577 -2.00368 D62 0.00768 -0.00042 0.00000 0.03431 0.03430 0.04198 D63 -0.57795 0.00023 0.00000 -0.00076 -0.00069 -0.57864 D64 -2.70876 0.00027 0.00000 -0.01085 -0.01104 -2.71980 D65 1.53579 0.00051 0.00000 -0.00346 -0.00353 1.53226 D66 2.95942 0.00032 0.00000 -0.01370 -0.01360 2.94582 D67 0.82861 0.00035 0.00000 -0.02379 -0.02396 0.80465 D68 -1.21002 0.00059 0.00000 -0.01640 -0.01644 -1.22647 D69 -1.49971 -0.00012 0.00000 0.00631 0.00630 -1.49341 D70 -1.48732 0.00008 0.00000 0.01938 0.01922 -1.46810 D71 -1.90137 0.00102 0.00000 0.03555 0.03547 -1.86590 D72 0.67550 -0.00012 0.00000 0.01868 0.01869 0.69419 D73 0.68790 0.00008 0.00000 0.03174 0.03160 0.71950 D74 0.27385 0.00102 0.00000 0.04791 0.04786 0.32170 D75 2.71497 -0.00051 0.00000 0.00688 0.00688 2.72184 D76 2.72736 -0.00031 0.00000 0.01994 0.01979 2.74715 D77 2.31331 0.00063 0.00000 0.03611 0.03605 2.34936 Item Value Threshold Converged? Maximum Force 0.004274 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.068550 0.001800 NO RMS Displacement 0.016506 0.001200 NO Predicted change in Energy=-3.256016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610056 -3.459643 -0.445127 2 6 0 -0.754234 -3.104299 -0.465211 3 1 0 1.112597 -4.011615 0.352227 4 1 0 -1.490297 -3.332484 0.309539 5 6 0 -0.869462 -1.855109 -1.262762 6 8 0 -1.793379 -1.148748 -1.625667 7 6 0 1.339978 -2.414291 -1.214432 8 8 0 2.508167 -2.223484 -1.516715 9 8 0 0.416062 -1.455558 -1.679034 10 6 0 -1.394855 -5.579016 -1.062356 11 6 0 -0.046059 -5.942508 -1.045931 12 1 0 -2.110281 -6.061319 -0.381008 13 1 0 0.309634 -6.725459 -0.360567 14 6 0 0.855152 -5.171995 -1.776134 15 6 0 0.431902 -4.536839 -3.055048 16 1 0 1.940406 -5.316907 -1.648261 17 1 0 1.067600 -3.629057 -3.248689 18 1 0 0.652525 -5.256901 -3.891192 19 6 0 -1.764668 -4.462199 -1.810918 20 6 0 -1.044259 -4.151553 -3.078689 21 1 0 -1.134818 -3.056214 -3.313756 22 1 0 -2.774046 -4.029533 -1.714710 23 1 0 -1.564766 -4.715864 -3.900946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409951 0.000000 3 H 1.092243 2.230804 0.000000 4 H 2.235436 1.092746 2.690371 0.000000 5 C 2.330672 1.486554 3.344737 2.245040 0.000000 6 O 3.537005 2.500132 4.533515 2.933527 1.218305 7 C 1.489085 2.328770 2.248903 3.343056 2.279615 8 O 2.505836 3.539033 2.939043 4.533519 3.407135 9 O 2.361465 2.358243 3.338355 3.333389 1.409076 10 C 2.982010 2.625110 3.277973 2.634030 3.766124 11 C 2.637436 2.982311 2.650600 3.276484 4.175146 12 H 3.764712 3.254215 3.889198 2.882321 4.473178 13 H 3.280694 3.775654 2.918523 3.898855 5.091614 14 C 2.182613 2.929848 2.437761 3.637989 3.773537 15 C 2.829094 3.188470 3.514075 4.057802 3.478147 16 H 2.582013 3.681892 2.528045 4.420479 4.475267 17 H 2.845699 3.367818 3.621460 4.392240 3.292871 18 H 3.886811 4.283692 4.446235 5.093251 4.560403 19 C 2.917159 2.162359 3.627792 2.418238 2.810478 20 C 3.186086 2.830393 4.054972 3.514244 2.932882 21 H 3.381770 2.874259 4.404894 3.651158 2.391577 22 H 3.659066 2.548911 4.402107 2.496292 2.925717 23 H 4.272075 3.880513 5.074812 4.432547 3.953148 6 7 8 9 10 6 O 0.000000 7 C 3.404209 0.000000 8 O 4.435112 1.221658 0.000000 9 O 2.231279 1.410194 2.234494 0.000000 10 C 4.483683 4.185442 5.167167 4.545616 0.000000 11 C 5.135110 3.794444 4.536171 4.554898 1.397014 12 H 5.077692 5.089174 6.111372 5.411129 1.099402 13 H 6.092852 4.514073 5.141790 5.433373 2.170742 14 C 4.819115 2.855783 3.390203 3.743546 2.395345 15 C 4.298158 2.952571 3.468278 3.374604 2.897239 16 H 5.595999 2.995647 3.147844 4.151457 3.396461 17 H 4.119627 2.384963 2.655297 2.759061 3.827019 18 H 5.290744 3.964602 4.275882 4.404517 3.506827 19 C 3.318749 3.766769 4.832755 3.716566 1.394413 20 C 3.418960 3.489716 4.333237 3.370454 2.495229 21 H 2.630927 3.308147 4.146581 2.763990 3.391305 22 H 3.044431 4.447975 5.585946 4.099196 2.174542 23 H 4.237154 4.577350 5.337162 4.414767 2.971783 11 12 13 14 15 11 C 0.000000 12 H 2.171923 0.000000 13 H 1.099661 2.509479 0.000000 14 C 1.392504 3.395742 2.171329 0.000000 15 C 2.498180 3.992145 3.473505 1.489357 0.000000 16 H 2.167999 4.309076 2.510297 1.102328 2.205253 17 H 3.382962 4.923252 4.301566 2.143411 1.125023 18 H 3.008917 4.538895 3.839212 2.126438 1.125301 19 C 2.393771 2.172850 3.395378 2.714494 2.525539 20 C 2.887219 3.472908 3.980730 2.519071 1.525797 21 H 3.828722 4.310822 4.926573 3.286455 2.171126 22 H 3.398331 2.519425 4.314024 3.805269 3.511690 23 H 3.458647 3.807597 4.481756 3.252520 2.175839 16 17 18 19 20 16 H 0.000000 17 H 2.484351 0.000000 18 H 2.587079 1.798604 0.000000 19 C 3.805858 3.283755 3.286626 0.000000 20 C 3.508904 2.182167 2.181979 1.490883 0.000000 21 H 4.164325 2.276626 2.893277 2.152214 1.123932 22 H 4.887515 4.155925 4.240860 1.102406 2.206239 23 H 4.209759 2.921633 2.282366 2.114834 1.124936 21 22 23 21 H 0.000000 22 H 2.488245 0.000000 23 H 1.812204 2.590953 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 -0.294572 -0.712042 -1.095511 2 6 0 -0.282518 0.697828 -1.104626 3 1 0 0.057849 -1.357050 -1.903445 4 1 0 0.079982 1.333199 -1.916409 5 6 0 -1.407274 1.150715 -0.244591 6 8 0 -1.826338 2.233924 0.123253 7 6 0 -1.443478 -1.128613 -0.244711 8 8 0 -1.911174 -2.200353 0.108956 9 8 0 -2.099491 0.022424 0.238411 10 6 0 2.305789 0.683217 -0.666842 11 6 0 2.305828 -0.713747 -0.655073 12 1 0 2.913680 1.234320 -1.398578 13 1 0 2.925866 -1.274957 -1.369111 14 6 0 1.375051 -1.368073 0.147784 15 6 0 0.951791 -0.768205 1.443622 16 1 0 1.225740 -2.455936 0.050907 17 1 0 -0.075826 -1.141293 1.709110 18 1 0 1.640593 -1.151968 2.246480 19 6 0 1.371518 1.346347 0.128006 20 6 0 0.964178 0.757521 1.435710 21 1 0 -0.053569 1.135154 1.726927 22 1 0 1.209913 2.431454 0.019712 23 1 0 1.693926 1.129430 2.206834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206760 0.8825273 0.6762277 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 424.8966497632 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= 12.557009 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.375218 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.265807 Diff=-0.891D+00 RMSDP= 0.240D-02. It= 4 PL= 0.324D-02 DiagD=F ESCF= -1.402785 Diff=-0.137D+00 RMSDP= 0.322D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -1.364565 Diff= 0.382D-01 RMSDP= 0.153D-03. It= 6 PL= 0.706D-03 DiagD=F ESCF= -1.365073 Diff=-0.509D-03 RMSDP= 0.182D-03. It= 7 PL= 0.163D-03 DiagD=F ESCF= -1.365511 Diff=-0.437D-03 RMSDP= 0.415D-04. It= 8 PL= 0.864D-04 DiagD=F ESCF= -1.365355 Diff= 0.156D-03 RMSDP= 0.313D-04. 3-point extrapolation. It= 9 PL= 0.629D-04 DiagD=F ESCF= -1.365370 Diff=-0.154D-04 RMSDP= 0.761D-04. It= 10 PL= 0.236D-03 DiagD=F ESCF= -1.365378 Diff=-0.783D-05 RMSDP= 0.365D-04. It= 11 PL= 0.678D-04 DiagD=F ESCF= -1.365362 Diff= 0.154D-04 RMSDP= 0.277D-04. It= 12 PL= 0.531D-04 DiagD=F ESCF= -1.365374 Diff=-0.120D-04 RMSDP= 0.846D-04. It= 13 PL= 0.555D-05 DiagD=F ESCF= -1.365439 Diff=-0.643D-04 RMSDP= 0.115D-05. It= 14 PL= 0.796D-05 DiagD=F ESCF= -1.365391 Diff= 0.480D-04 RMSDP= 0.752D-06. It= 15 PL= 0.364D-05 DiagD=F ESCF= -1.365391 Diff=-0.925D-08 RMSDP= 0.796D-06. It= 16 PL= 0.839D-06 DiagD=F ESCF= -1.365391 Diff=-0.801D-08 RMSDP= 0.230D-06. It= 17 PL= 0.740D-06 DiagD=F ESCF= -1.365391 Diff= 0.188D-08 RMSDP= 0.171D-06. 3-point extrapolation. It= 18 PL= 0.523D-06 DiagD=F ESCF= -1.365391 Diff=-0.495D-09 RMSDP= 0.387D-06. It= 19 PL= 0.191D-05 DiagD=F ESCF= -1.365391 Diff=-0.229D-09 RMSDP= 0.205D-06. It= 20 PL= 0.613D-06 DiagD=F ESCF= -1.365391 Diff= 0.573D-09 RMSDP= 0.153D-06. It= 21 PL= 0.447D-06 DiagD=F ESCF= -1.365391 Diff=-0.406D-09 RMSDP= 0.382D-06. It= 22 PL= 0.663D-07 DiagD=F ESCF= -1.365391 Diff=-0.135D-08 RMSDP= 0.273D-07. Energy= -0.050178168239 NIter= 23. Dipole moment= 2.064037 -0.013805 -0.711528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157878 0.001649336 0.000831196 2 6 -0.000132555 -0.000940372 0.000718242 3 1 0.000450010 -0.000620508 -0.000554999 4 1 0.000164253 -0.000224731 0.000182464 5 6 0.003337457 -0.001358954 0.001004961 6 8 -0.003991176 0.003632040 -0.000624493 7 6 0.001975213 -0.000121960 -0.000408302 8 8 -0.002438865 -0.000189629 0.001147926 9 8 0.001107575 -0.000929918 -0.001084170 10 6 -0.000366020 0.000288362 -0.000650842 11 6 -0.000710577 -0.001673025 -0.000534508 12 1 0.000058596 -0.000042184 0.000046854 13 1 0.000079787 0.000493402 0.000489765 14 6 0.000293646 -0.000223194 -0.000163035 15 6 -0.001436333 0.001662629 0.001688469 16 1 0.000050680 0.000503990 0.000168891 17 1 -0.000425742 -0.000118633 -0.001355242 18 1 -0.001065532 -0.000393306 0.000568472 19 6 0.000869988 -0.000435597 -0.000240835 20 6 0.003218199 -0.000725437 0.001131887 21 1 -0.001429995 -0.000500225 -0.001520091 22 1 -0.000066851 -0.000381284 -0.000157386 23 1 0.000300365 0.000649200 -0.000685225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991176 RMS 0.001200529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004378674 RMS 0.000589950 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 25 27 28 29 Eigenvalues --- -0.20764 0.00098 0.00302 0.00564 0.00931 Eigenvalues --- 0.01173 0.01256 0.01366 0.01500 0.01801 Eigenvalues --- 0.02004 0.02259 0.02622 0.02691 0.02839 Eigenvalues --- 0.02904 0.03145 0.03226 0.03550 0.03636 Eigenvalues --- 0.03880 0.04070 0.04326 0.04688 0.04770 Eigenvalues --- 0.05465 0.06217 0.07476 0.09234 0.10399 Eigenvalues --- 0.10512 0.11043 0.11220 0.12041 0.12587 Eigenvalues --- 0.14096 0.15310 0.16344 0.17725 0.23646 Eigenvalues --- 0.25614 0.27184 0.28795 0.29471 0.31630 Eigenvalues --- 0.32734 0.33690 0.34658 0.35453 0.35901 Eigenvalues --- 0.36192 0.36499 0.37337 0.39152 0.41792 Eigenvalues --- 0.43906 0.48659 0.51640 0.69312 0.72268 Eigenvalues --- 0.79042 0.97402 1.057181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15243 -0.01006 -0.01698 -0.00371 -0.04820 R6 R7 R8 R9 R10 1 0.22900 0.03548 0.01160 0.06596 -0.01893 R11 R12 R13 R14 R15 1 -0.00883 0.01177 0.11409 -0.05154 0.16765 R16 R17 R18 R19 R20 1 0.00016 -0.13640 -0.00134 -0.13566 -0.01595 R21 R22 R23 R24 R25 1 -0.00735 0.03759 -0.00335 0.00608 -0.00651 R26 R27 R28 A1 A2 1 0.00011 0.07147 -0.00597 0.06647 0.02093 A3 A4 A5 A6 A7 1 0.00020 0.01901 0.04504 0.03314 -0.00128 A8 A9 A10 A11 A12 1 -0.08599 -0.01358 -0.02923 0.04299 -0.03300 A13 A14 A15 A16 A17 1 -0.00407 -0.02845 0.12152 0.03258 -0.04227 A18 A19 A20 A21 A22 1 -0.00907 -0.03191 0.01837 0.01923 -0.02911 A23 A24 A25 A26 A27 1 0.00611 0.02872 0.03464 0.01812 0.00308 A28 A29 A30 A31 A32 1 0.06902 -0.05723 0.04610 0.01319 -0.04760 A33 A34 A35 A36 A37 1 -0.02521 0.23160 0.18967 0.05867 0.00505 A38 A39 A40 A41 A42 1 -0.00301 -0.00782 -0.00185 0.00486 0.08151 A43 A44 A45 A46 A47 1 -0.05373 -0.02532 -0.03038 0.27868 0.24062 A48 D1 D2 D3 D4 1 0.22079 -0.00563 0.12238 0.08097 -0.17181 D5 D6 D7 D8 D9 1 -0.04380 -0.08521 0.05606 0.07212 0.07566 D10 D11 D12 D13 D14 1 -0.12285 -0.10679 -0.10325 0.01795 0.00253 D15 D16 D17 D18 D19 1 0.14285 0.12743 -0.05847 -0.02603 -0.01430 D20 D21 D22 D23 D24 1 0.01814 0.04201 0.03029 -0.03673 -0.02920 D25 D26 D27 D28 D29 1 -0.07021 -0.05764 0.04378 -0.06585 -0.03623 D30 D31 D32 D33 D34 1 0.01718 -0.02799 0.05751 0.01233 -0.15161 D35 D36 D37 D38 D39 1 0.02121 -0.11624 0.05658 0.14583 -0.01571 D40 D41 D42 D43 D44 1 0.10565 -0.05590 -0.11210 -0.09128 -0.13390 D45 D46 D47 D48 D49 1 0.04550 0.06633 0.02370 -0.15398 -0.05517 D50 D51 D52 D53 D54 1 -0.12828 -0.02947 -0.08076 0.01805 -0.00715 D55 D56 D57 D58 D59 1 0.09173 0.06295 -0.09388 0.00500 -0.02377 D60 D61 D62 D63 D64 1 -0.06742 0.03146 0.00268 0.14552 0.09201 D65 D66 D67 D68 D69 1 0.10940 -0.02002 -0.07353 -0.05614 0.07530 D70 D71 D72 D73 D74 1 0.07142 -0.01197 0.11978 0.11590 0.03250 D75 D76 D77 1 0.08480 0.08092 -0.00247 RFO step: Lambda0=9.742761887D-06 Lambda=-5.00555246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003071 RMS(Int)= 0.00034371 Iteration 2 RMS(Cart)= 0.00045769 RMS(Int)= 0.00013215 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66442 0.00020 0.00000 -0.00027 -0.00032 2.66410 R2 2.06404 0.00012 0.00000 0.00045 0.00045 2.06449 R3 2.81396 -0.00071 0.00000 -0.00118 -0.00128 2.81268 R4 2.06499 0.00007 0.00000 -0.00015 -0.00015 2.06484 R5 2.80918 0.00087 0.00000 0.00248 0.00258 2.81176 R6 5.43156 0.00078 0.00000 0.00412 0.00400 5.43556 R7 2.30226 0.00438 0.00000 0.00201 0.00214 2.30440 R8 2.66277 0.00060 0.00000 0.00105 0.00107 2.66384 R9 4.51943 -0.00007 0.00000 0.01779 0.01768 4.53711 R10 4.97173 0.00139 0.00000 0.02847 0.02853 5.00026 R11 2.30860 -0.00257 0.00000 -0.00100 -0.00128 2.30732 R12 2.66488 -0.00043 0.00000 -0.00081 -0.00076 2.66412 R13 4.50693 -0.00001 0.00000 0.10503 0.10511 4.61204 R14 5.01778 -0.00003 0.00000 0.16218 0.16232 5.18011 R15 2.63997 -0.00048 0.00000 0.00059 0.00063 2.64060 R16 2.07757 0.00001 0.00000 0.00007 0.00007 2.07764 R17 2.63506 -0.00054 0.00000 -0.00062 -0.00062 2.63444 R18 2.07806 -0.00002 0.00000 -0.00017 -0.00017 2.07789 R19 2.63145 0.00052 0.00000 0.00174 0.00178 2.63323 R20 2.81448 0.00024 0.00000 0.00058 0.00056 2.81504 R21 2.08310 0.00000 0.00000 -0.00019 -0.00019 2.08291 R22 2.12598 0.00001 0.00000 -0.00268 -0.00255 2.12344 R23 2.12651 -0.00038 0.00000 0.00132 0.00132 2.12783 R24 2.88334 -0.00233 0.00000 -0.00559 -0.00562 2.87772 R25 2.81736 -0.00057 0.00000 -0.00216 -0.00217 2.81519 R26 2.08325 -0.00010 0.00000 -0.00016 -0.00016 2.08308 R27 2.12392 0.00063 0.00000 0.00013 0.00000 2.12393 R28 2.12582 0.00004 0.00000 0.00183 0.00183 2.12765 A1 2.19316 0.00030 0.00000 0.00402 0.00401 2.19717 A2 1.86505 0.00024 0.00000 0.00208 0.00209 1.86714 A3 2.10178 -0.00032 0.00000 -0.00168 -0.00168 2.10009 A4 2.20068 -0.00015 0.00000 -0.00375 -0.00377 2.19691 A5 1.86965 -0.00031 0.00000 -0.00204 -0.00212 1.86754 A6 1.71778 -0.00001 0.00000 0.01751 0.01747 1.73525 A7 2.09861 0.00046 0.00000 0.00275 0.00286 2.10147 A8 2.23566 0.00020 0.00000 -0.01465 -0.01458 2.22109 A9 2.35436 -0.00004 0.00000 -0.00008 -0.00006 2.35430 A10 1.90293 -0.00025 0.00000 0.00061 0.00051 1.90344 A11 2.02580 0.00029 0.00000 -0.00039 -0.00036 2.02544 A12 1.56108 -0.00012 0.00000 0.00988 0.00978 1.57086 A13 2.35492 -0.00034 0.00000 -0.00100 -0.00088 2.35404 A14 1.90321 0.00039 0.00000 0.00004 -0.00003 1.90317 A15 1.59791 -0.00010 0.00000 0.00251 0.00251 1.60042 A16 2.02505 -0.00005 0.00000 0.00100 0.00091 2.02595 A17 1.56124 -0.00060 0.00000 -0.03640 -0.03649 1.52475 A18 1.88348 -0.00005 0.00000 0.00004 -0.00015 1.88334 A19 2.10232 -0.00005 0.00000 -0.00123 -0.00122 2.10110 A20 2.06095 -0.00004 0.00000 0.00050 0.00047 2.06142 A21 2.10770 0.00009 0.00000 0.00009 0.00010 2.10780 A22 2.10003 0.00027 0.00000 0.00035 0.00030 2.10033 A23 2.06543 -0.00054 0.00000 -0.00227 -0.00229 2.06314 A24 2.10767 0.00022 0.00000 -0.00032 -0.00037 2.10730 A25 2.09710 -0.00021 0.00000 -0.00695 -0.00699 2.09011 A26 2.09855 0.00008 0.00000 0.00318 0.00318 2.10173 A27 2.02134 0.00013 0.00000 0.00102 0.00103 2.02237 A28 1.90852 0.00043 0.00000 0.01598 0.01616 1.92467 A29 1.88541 -0.00027 0.00000 -0.01010 -0.01015 1.87526 A30 1.97788 0.00043 0.00000 0.00304 0.00293 1.98081 A31 1.85214 0.00007 0.00000 0.00013 0.00015 1.85229 A32 1.91798 -0.00023 0.00000 -0.00090 -0.00117 1.91681 A33 1.91744 -0.00045 0.00000 -0.00842 -0.00835 1.90909 A34 1.90573 0.00055 0.00000 -0.04185 -0.04203 1.86371 A35 2.24134 0.00001 0.00000 -0.05930 -0.05891 2.18244 A36 2.08889 0.00049 0.00000 -0.00006 -0.00012 2.08877 A37 2.10636 -0.00045 0.00000 -0.00292 -0.00288 2.10347 A38 2.02069 -0.00015 0.00000 0.00037 0.00037 2.02105 A39 1.98417 -0.00018 0.00000 -0.00160 -0.00159 1.98258 A40 1.90422 0.00042 0.00000 0.01175 0.01143 1.91565 A41 1.90954 0.00005 0.00000 -0.00369 -0.00355 1.90598 A42 1.91982 0.00035 0.00000 0.00246 0.00254 1.92235 A43 1.86863 -0.00007 0.00000 0.00332 0.00326 1.87189 A44 1.87415 -0.00062 0.00000 -0.01338 -0.01323 1.86092 A45 0.93897 0.00083 0.00000 -0.00189 -0.00184 0.93713 A46 1.33435 0.00022 0.00000 -0.00393 -0.00385 1.33050 A47 1.87669 0.00031 0.00000 -0.00453 -0.00474 1.87195 A48 2.20501 0.00088 0.00000 0.00718 0.00673 2.21174 D1 -0.00112 0.00014 0.00000 0.01381 0.01376 0.01264 D2 2.63870 0.00025 0.00000 0.00856 0.00866 2.64736 D3 -2.64716 0.00000 0.00000 0.01872 0.01865 -2.62852 D4 -2.62441 -0.00017 0.00000 0.00592 0.00580 -2.61862 D5 0.01541 -0.00005 0.00000 0.00068 0.00069 0.01610 D6 1.01273 -0.00031 0.00000 0.01083 0.01068 1.02341 D7 -3.13490 -0.00011 0.00000 -0.02942 -0.02940 3.11888 D8 0.00150 -0.00011 0.00000 -0.01733 -0.01734 -0.01584 D9 -1.56855 0.00055 0.00000 0.02032 0.02040 -1.54814 D10 0.49235 -0.00060 0.00000 -0.03876 -0.03878 0.45357 D11 -2.65443 -0.00061 0.00000 -0.02668 -0.02672 -2.68116 D12 2.05870 0.00005 0.00000 0.01098 0.01102 2.06973 D13 3.09800 0.00001 0.00000 0.02752 0.02742 3.12542 D14 -0.02755 0.00021 0.00000 0.01620 0.01618 -0.01137 D15 -0.51025 -0.00008 0.00000 0.02052 0.02048 -0.48977 D16 2.64738 0.00012 0.00000 0.00920 0.00924 2.65662 D17 -2.25137 -0.00011 0.00000 0.01550 0.01537 -2.23600 D18 1.26202 0.00007 0.00000 -0.01992 -0.02014 1.24188 D19 1.40032 -0.00011 0.00000 0.01570 0.01563 1.41595 D20 -1.36947 0.00007 0.00000 -0.01973 -0.01988 -1.38935 D21 0.02840 -0.00027 0.00000 -0.02701 -0.02700 0.00140 D22 -3.10054 -0.00011 0.00000 -0.03594 -0.03587 -3.13641 D23 -1.58844 -0.00039 0.00000 -0.02477 -0.02470 -1.61314 D24 1.85520 -0.00057 0.00000 -0.03346 -0.03361 1.82159 D25 -0.01877 0.00023 0.00000 0.02746 0.02744 0.00867 D26 3.11874 0.00023 0.00000 0.03697 0.03695 -3.12750 D27 1.57742 -0.00008 0.00000 0.01755 0.01751 1.59493 D28 0.07728 -0.00009 0.00000 -0.02822 -0.02793 0.04935 D29 -1.82580 -0.00047 0.00000 -0.02734 -0.02710 -1.85290 D30 0.01542 -0.00023 0.00000 -0.01518 -0.01516 0.00026 D31 -2.97548 0.00009 0.00000 0.00150 0.00154 -2.97394 D32 2.99098 -0.00025 0.00000 -0.01946 -0.01947 2.97152 D33 0.00008 0.00007 0.00000 -0.00278 -0.00277 -0.00269 D34 0.59338 0.00011 0.00000 0.00517 0.00522 0.59860 D35 -2.95012 -0.00023 0.00000 -0.00220 -0.00214 -2.95226 D36 -2.71478 0.00008 0.00000 0.00075 0.00077 -2.71401 D37 0.02491 -0.00026 0.00000 -0.00662 -0.00659 0.01831 D38 -0.58638 0.00011 0.00000 -0.00844 -0.00845 -0.59483 D39 2.95392 0.00006 0.00000 -0.00073 -0.00074 2.95318 D40 2.70659 0.00043 0.00000 0.00826 0.00826 2.71485 D41 -0.03630 0.00038 0.00000 0.01596 0.01597 -0.02033 D42 2.69550 0.00048 0.00000 0.03331 0.03329 2.72880 D43 -1.57932 0.00064 0.00000 0.03638 0.03635 -1.54297 D44 0.54936 0.00016 0.00000 0.02049 0.02053 0.56988 D45 -0.82788 0.00052 0.00000 0.02651 0.02650 -0.80137 D46 1.18049 0.00068 0.00000 0.02959 0.02956 1.21005 D47 -2.97402 0.00020 0.00000 0.01370 0.01373 -2.96029 D48 -0.74241 -0.00011 0.00000 0.01643 0.01602 -0.72639 D49 -0.34989 -0.00036 0.00000 -0.00247 -0.00210 -0.35200 D50 -2.77203 -0.00004 0.00000 0.02024 0.01979 -2.75224 D51 -2.37951 -0.00029 0.00000 0.00135 0.00166 -2.37784 D52 1.43895 0.00057 0.00000 0.03064 0.03022 1.46917 D53 1.83147 0.00032 0.00000 0.01175 0.01210 1.84357 D54 0.01909 -0.00019 0.00000 -0.01854 -0.01852 0.00058 D55 2.16881 0.00045 0.00000 -0.00765 -0.00768 2.16113 D56 -2.06872 -0.00003 0.00000 -0.01912 -0.01913 -2.08785 D57 -2.12182 -0.00088 0.00000 -0.04076 -0.04080 -2.16262 D58 0.02790 -0.00023 0.00000 -0.02987 -0.02997 -0.00207 D59 2.07355 -0.00071 0.00000 -0.04135 -0.04141 2.03214 D60 2.12979 -0.00057 0.00000 -0.03549 -0.03548 2.09431 D61 -2.00368 0.00008 0.00000 -0.02460 -0.02464 -2.02832 D62 0.04198 -0.00040 0.00000 -0.03607 -0.03609 0.00589 D63 -0.57864 -0.00010 0.00000 0.00680 0.00670 -0.57193 D64 -2.71980 -0.00078 0.00000 -0.00924 -0.00903 -2.72884 D65 1.53226 -0.00019 0.00000 0.00349 0.00351 1.53578 D66 2.94582 0.00030 0.00000 0.01456 0.01445 2.96027 D67 0.80465 -0.00038 0.00000 -0.00148 -0.00129 0.80337 D68 -1.22647 0.00021 0.00000 0.01124 0.01126 -1.21521 D69 -1.49341 0.00035 0.00000 0.00051 0.00041 -1.49300 D70 -1.46810 0.00052 0.00000 0.01886 0.01878 -1.44932 D71 -1.86590 -0.00032 0.00000 0.03448 0.03472 -1.83118 D72 0.69419 0.00066 0.00000 0.00829 0.00817 0.70236 D73 0.71950 0.00082 0.00000 0.02664 0.02653 0.74604 D74 0.32170 -0.00001 0.00000 0.04227 0.04248 0.36418 D75 2.72184 0.00041 0.00000 0.00605 0.00598 2.72783 D76 2.74715 0.00058 0.00000 0.02440 0.02435 2.77150 D77 2.34936 -0.00025 0.00000 0.04003 0.04029 2.38965 Item Value Threshold Converged? Maximum Force 0.004379 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.107312 0.001800 NO RMS Displacement 0.020202 0.001200 NO Predicted change in Energy=-2.670055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603436 -3.463550 -0.436643 2 6 0 -0.758101 -3.099596 -0.471777 3 1 0 1.095642 -4.026007 0.360160 4 1 0 -1.500406 -3.321949 0.298585 5 6 0 -0.853358 -1.847761 -1.270357 6 8 0 -1.765621 -1.120248 -1.624654 7 6 0 1.351068 -2.423498 -1.194728 8 8 0 2.526955 -2.229187 -1.459928 9 8 0 0.438455 -1.469233 -1.688716 10 6 0 -1.387703 -5.587370 -1.066568 11 6 0 -0.034561 -5.935561 -1.048140 12 1 0 -2.097497 -6.078046 -0.385248 13 1 0 0.331864 -6.703738 -0.351939 14 6 0 0.857223 -5.151871 -1.777693 15 6 0 0.419820 -4.533948 -3.060626 16 1 0 1.944731 -5.279538 -1.651464 17 1 0 1.049153 -3.632557 -3.293176 18 1 0 0.624127 -5.278073 -3.880633 19 6 0 -1.769030 -4.472637 -1.811843 20 6 0 -1.054534 -4.153263 -3.079440 21 1 0 -1.161759 -3.060495 -3.319418 22 1 0 -2.784932 -4.055745 -1.715636 23 1 0 -1.572019 -4.716723 -3.905507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409780 0.000000 3 H 1.092483 2.233096 0.000000 4 H 2.233106 1.092664 2.690530 0.000000 5 C 2.329829 1.487917 3.346931 2.247995 0.000000 6 O 3.537635 2.502407 4.535388 2.935417 1.219436 7 C 1.488406 2.329884 2.247433 3.341871 2.279624 8 O 2.504134 3.539159 2.930860 4.528370 3.407043 9 O 2.360552 2.360248 3.341688 3.337829 1.409641 10 C 2.978600 2.634235 3.261964 2.647353 3.783085 11 C 2.625226 2.983019 2.628130 3.285322 4.174916 12 H 3.759425 3.266900 3.868157 2.901761 4.497401 13 H 3.252652 3.767257 2.874141 3.900883 5.082200 14 C 2.171002 2.920020 2.427927 3.635651 3.755079 15 C 2.839851 3.185436 3.523708 4.054690 3.470108 16 H 2.563723 3.667302 2.517722 4.416312 4.444281 17 H 2.896034 3.392714 3.674756 4.415595 3.301036 18 H 3.892813 4.275116 4.446833 5.079953 4.556703 19 C 2.921991 2.168639 3.622627 2.418708 2.832249 20 C 3.195144 2.828073 4.058362 3.507270 2.937447 21 H 3.404226 2.876374 4.423501 3.643211 2.400934 22 H 3.669817 2.563094 4.400985 2.499110 2.967228 23 H 4.282063 3.881761 5.078329 4.430002 3.961241 6 7 8 9 10 6 O 0.000000 7 C 3.405443 0.000000 8 O 4.436563 1.220983 0.000000 9 O 2.232453 1.409790 2.234213 0.000000 10 C 4.517683 4.186571 5.172685 4.547634 0.000000 11 C 5.149386 3.778365 4.524173 4.536757 1.397344 12 H 5.121136 5.089556 6.111809 5.419524 1.099439 13 H 6.098738 4.479903 5.105651 5.403552 2.171148 14 C 4.812142 2.833328 3.380985 3.707439 2.394797 15 C 4.300176 2.966951 3.509156 3.357821 2.890174 16 H 5.573788 2.952628 3.111320 4.097398 3.397349 17 H 4.125362 2.440587 2.741194 2.761741 3.836320 18 H 5.299797 3.986368 4.333160 4.398435 3.473051 19 C 3.357612 3.783492 4.859259 3.729421 1.394086 20 C 3.438201 3.511573 4.376294 3.371520 2.493856 21 H 2.646022 3.351771 4.213714 2.784239 3.392857 22 H 3.108764 4.476837 5.622975 4.132915 2.172421 23 H 4.263144 4.599091 5.382405 4.416147 2.975160 11 12 13 14 15 11 C 0.000000 12 H 2.171505 0.000000 13 H 1.099572 2.508863 0.000000 14 C 1.393448 3.395155 2.171881 0.000000 15 C 2.494209 3.984818 3.471701 1.489654 0.000000 16 H 2.170705 4.310513 2.513653 1.102227 2.206126 17 H 3.393885 4.933343 4.312486 2.154494 1.123675 18 H 2.981472 4.501656 3.817017 2.119580 1.125999 19 C 2.394112 2.172649 3.394538 2.712883 2.520771 20 C 2.888444 3.471489 3.983250 2.519242 1.522825 21 H 3.833442 4.311679 4.930523 3.290449 2.177023 22 H 3.397617 2.516387 4.311143 3.804029 3.508292 23 H 3.466106 3.810716 4.494535 3.258553 2.171326 16 17 18 19 20 16 H 0.000000 17 H 2.491952 0.000000 18 H 2.590982 1.798187 0.000000 19 C 3.803791 3.292756 3.264325 0.000000 20 C 3.507591 2.177686 2.173708 1.489734 0.000000 21 H 4.166112 2.283872 2.902068 2.153069 1.123934 22 H 4.885846 4.167484 4.219357 1.102320 2.205391 23 H 4.214855 2.901880 2.266890 2.117031 1.125906 21 22 23 21 H 0.000000 22 H 2.489443 0.000000 23 H 1.804135 2.589128 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 -0.301530 -0.717773 -1.086710 2 6 0 -0.281888 0.691746 -1.105428 3 1 0 0.051517 -1.373848 -1.885737 4 1 0 0.078889 1.316238 -1.926259 5 6 0 -1.403964 1.153973 -0.244505 6 8 0 -1.832718 2.242410 0.099730 7 6 0 -1.450047 -1.125152 -0.232132 8 8 0 -1.935337 -2.192959 0.107102 9 8 0 -2.086943 0.030574 0.264023 10 6 0 2.318217 0.641711 -0.685735 11 6 0 2.286841 -0.754822 -0.649938 12 1 0 2.934085 1.165183 -1.431022 13 1 0 2.878284 -1.342243 -1.367009 14 6 0 1.343784 -1.371680 0.169712 15 6 0 0.956018 -0.735102 1.459469 16 1 0 1.164758 -2.456764 0.095908 17 1 0 -0.063458 -1.086057 1.775928 18 1 0 1.671972 -1.103681 2.246510 19 6 0 1.401260 1.339667 0.098817 20 6 0 0.988865 0.786837 1.419278 21 1 0 -0.015483 1.196465 1.713759 22 1 0 1.267923 2.426394 -0.029076 23 1 0 1.726164 1.161676 2.183182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201455 0.8798959 0.6748850 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 424.6511476756 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= 12.559310 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.381881 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.273709 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.403D-02 DiagD=F ESCF= -1.410421 Diff=-0.137D+00 RMSDP= 0.296D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -1.371873 Diff= 0.385D-01 RMSDP= 0.121D-03. It= 6 PL= 0.691D-03 DiagD=F ESCF= -1.372243 Diff=-0.369D-03 RMSDP= 0.118D-03. It= 7 PL= 0.122D-03 DiagD=F ESCF= -1.372464 Diff=-0.222D-03 RMSDP= 0.134D-04. It= 8 PL= 0.626D-04 DiagD=F ESCF= -1.372363 Diff= 0.102D-03 RMSDP= 0.915D-05. It= 9 PL= 0.351D-04 DiagD=F ESCF= -1.372364 Diff=-0.139D-05 RMSDP= 0.153D-04. It= 10 PL= 0.890D-05 DiagD=F ESCF= -1.372367 Diff=-0.257D-05 RMSDP= 0.275D-05. It= 11 PL= 0.668D-05 DiagD=F ESCF= -1.372365 Diff= 0.113D-05 RMSDP= 0.206D-05. 3-point extrapolation. It= 12 PL= 0.473D-05 DiagD=F ESCF= -1.372365 Diff=-0.673D-07 RMSDP= 0.477D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.372365 Diff=-0.383D-07 RMSDP= 0.245D-05. It= 14 PL= 0.527D-05 DiagD=F ESCF= -1.372365 Diff= 0.743D-07 RMSDP= 0.185D-05. It= 15 PL= 0.400D-05 DiagD=F ESCF= -1.372365 Diff=-0.536D-07 RMSDP= 0.485D-05. It= 16 PL= 0.934D-06 DiagD=F ESCF= -1.372366 Diff=-0.219D-06 RMSDP= 0.227D-06. It= 17 PL= 0.671D-06 DiagD=F ESCF= -1.372366 Diff= 0.149D-06 RMSDP= 0.172D-06. It= 18 PL= 0.388D-06 DiagD=F ESCF= -1.372366 Diff=-0.476D-09 RMSDP= 0.332D-06. It= 19 PL= 0.959D-07 DiagD=F ESCF= -1.372366 Diff=-0.117D-08 RMSDP= 0.503D-07. Energy= -0.050434492552 NIter= 20. Dipole moment= 2.074682 -0.033776 -0.700913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766328 0.000726856 0.000118002 2 6 -0.000614565 -0.000242467 0.000235466 3 1 0.000149064 -0.000098506 -0.000004743 4 1 -0.000127296 -0.000021558 -0.000086794 5 6 0.001575645 -0.000904876 0.000711893 6 8 -0.001886003 0.001712818 -0.000301930 7 6 0.000838658 0.000060471 -0.000498506 8 8 -0.001199066 -0.000352600 0.000161864 9 8 0.000351128 -0.000564899 -0.000309387 10 6 0.000531126 -0.000196235 0.000245312 11 6 -0.001174189 -0.000886789 0.000244678 12 1 0.000008610 -0.000064684 -0.000027171 13 1 -0.000030711 -0.000020160 -0.000003991 14 6 0.000395195 0.000333210 -0.000322948 15 6 -0.000371586 0.000449853 0.000240352 16 1 0.000072779 0.000183358 0.000038105 17 1 0.000366526 0.000315731 0.000336266 18 1 -0.000364163 -0.000197892 0.000154348 19 6 0.000262472 -0.000124021 -0.000305955 20 6 0.000739739 -0.000277470 0.000041123 21 1 -0.000477826 -0.000146750 -0.000609076 22 1 0.000113592 0.000065633 0.000135362 23 1 0.000074544 0.000250976 -0.000192271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886003 RMS 0.000547461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002058916 RMS 0.000285341 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.20926 0.00054 0.00403 0.00523 0.00940 Eigenvalues --- 0.01170 0.01248 0.01417 0.01489 0.01787 Eigenvalues --- 0.01956 0.02260 0.02578 0.02685 0.02832 Eigenvalues --- 0.02906 0.03132 0.03199 0.03560 0.03601 Eigenvalues --- 0.03880 0.04093 0.04318 0.04690 0.04765 Eigenvalues --- 0.05484 0.06235 0.07453 0.09178 0.10395 Eigenvalues --- 0.10531 0.11047 0.11193 0.11995 0.12577 Eigenvalues --- 0.14118 0.15357 0.16331 0.17913 0.23656 Eigenvalues --- 0.25655 0.27217 0.28789 0.29470 0.31636 Eigenvalues --- 0.32751 0.33687 0.34656 0.35459 0.35871 Eigenvalues --- 0.36195 0.36499 0.37336 0.39149 0.41805 Eigenvalues --- 0.43925 0.48661 0.51817 0.69319 0.72276 Eigenvalues --- 0.79086 0.97314 1.056101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15127 -0.01005 -0.01597 -0.00372 -0.04869 R6 R7 R8 R9 R10 1 0.23372 0.03543 0.01088 0.06432 -0.01881 R11 R12 R13 R14 R15 1 -0.00576 0.01272 0.11824 -0.03711 0.16642 R16 R17 R18 R19 R20 1 0.00020 -0.13669 -0.00131 -0.13571 -0.01589 R21 R22 R23 R24 R25 1 -0.00719 0.03683 -0.00329 0.00554 -0.00656 R26 R27 R28 A1 A2 1 0.00002 0.07105 -0.00607 0.06798 0.02026 A3 A4 A5 A6 A7 1 -0.00062 0.02033 0.04580 0.03167 -0.00225 A8 A9 A10 A11 A12 1 -0.08472 -0.01431 -0.02899 0.04336 -0.03741 A13 A14 A15 A16 A17 1 -0.00791 -0.02787 0.12088 0.03569 -0.04506 A18 A19 A20 A21 A22 1 -0.00816 -0.03179 0.01815 0.01957 -0.02885 A23 A24 A25 A26 A27 1 0.00616 0.02897 0.03643 0.01804 0.00287 A28 A29 A30 A31 A32 1 0.06717 -0.05893 0.04564 0.01501 -0.04918 A33 A34 A35 A36 A37 1 -0.02240 0.23030 0.18846 0.05938 0.00545 A38 A39 A40 A41 A42 1 -0.00271 -0.00779 -0.00509 0.00683 0.08125 A43 A44 A45 A46 A47 1 -0.05381 -0.02432 -0.03081 0.27596 0.23784 A48 D1 D2 D3 D4 1 0.21929 -0.00175 0.12580 0.08280 -0.17175 D5 D6 D7 D8 D9 1 -0.04420 -0.08720 0.05374 0.07073 0.07724 D10 D11 D12 D13 D14 1 -0.12849 -0.11150 -0.10499 0.01955 0.00464 D15 D16 D17 D18 D19 1 0.14549 0.13059 -0.05950 -0.01978 -0.01725 D20 D21 D22 D23 D24 1 0.02247 0.03938 0.02776 -0.03997 -0.02612 D25 D26 D27 D28 D29 1 -0.06782 -0.05427 0.04577 -0.07263 -0.03937 D30 D31 D32 D33 D34 1 0.01727 -0.02763 0.05820 0.01331 -0.15213 D35 D36 D37 D38 D39 1 0.02089 -0.11625 0.05677 0.14405 -0.01788 D40 D41 D42 D43 D44 1 0.10476 -0.05717 -0.11286 -0.09281 -0.13336 D45 D46 D47 D48 D49 1 0.04494 0.06499 0.02444 -0.15171 -0.06359 D50 D51 D52 D53 D54 1 -0.12432 -0.03619 -0.08066 0.00747 -0.00639 D55 D56 D57 D58 D59 1 0.09049 0.06222 -0.08991 0.00697 -0.02131 D60 D61 D62 D63 D64 1 -0.06720 0.02968 0.00141 0.14447 0.09446 D65 D66 D67 D68 D69 1 0.11091 -0.02164 -0.07165 -0.05520 0.07631 D70 D71 D72 D73 D74 1 0.06882 -0.01322 0.12019 0.11270 0.03066 D75 D76 D77 1 0.08470 0.07721 -0.00483 RFO step: Lambda0=1.818089034D-06 Lambda=-1.83624146D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.01808083 RMS(Int)= 0.00046612 Iteration 2 RMS(Cart)= 0.00052382 RMS(Int)= 0.00018489 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66410 0.00067 0.00000 0.00218 0.00219 2.66628 R2 2.06449 0.00011 0.00000 0.00034 0.00034 2.06483 R3 2.81268 -0.00042 0.00000 -0.00133 -0.00140 2.81128 R4 2.06484 0.00003 0.00000 -0.00039 -0.00039 2.06445 R5 2.81176 0.00001 0.00000 0.00378 0.00387 2.81563 R6 5.43556 0.00029 0.00000 0.06932 0.06924 5.50480 R7 2.30440 0.00206 0.00000 0.00272 0.00244 2.30684 R8 2.66384 0.00029 0.00000 -0.00070 -0.00096 2.66288 R9 4.53711 0.00000 0.00000 0.08887 0.08892 4.62603 R10 5.00026 0.00058 0.00000 0.07369 0.07390 5.07416 R11 2.30732 -0.00108 0.00000 -0.00046 -0.00057 2.30675 R12 2.66412 -0.00020 0.00000 -0.00165 -0.00197 2.66215 R13 4.61204 -0.00016 0.00000 -0.07229 -0.07244 4.53960 R14 5.18011 -0.00034 0.00000 -0.03459 -0.03446 5.14565 R15 2.64060 -0.00075 0.00000 -0.00469 -0.00465 2.63595 R16 2.07764 0.00001 0.00000 -0.00002 -0.00002 2.07761 R17 2.63444 0.00028 0.00000 0.00204 0.00204 2.63648 R18 2.07789 0.00000 0.00000 -0.00012 -0.00012 2.07777 R19 2.63323 0.00089 0.00000 0.00343 0.00347 2.63671 R20 2.81504 0.00013 0.00000 0.00132 0.00134 2.81638 R21 2.08291 0.00005 0.00000 -0.00014 -0.00014 2.08276 R22 2.12344 0.00028 0.00000 0.00154 0.00165 2.12509 R23 2.12783 -0.00005 0.00000 -0.00031 -0.00031 2.12752 R24 2.87772 -0.00046 0.00000 -0.00403 -0.00372 2.87400 R25 2.81519 0.00005 0.00000 -0.00222 -0.00228 2.81290 R26 2.08308 -0.00007 0.00000 -0.00032 -0.00032 2.08276 R27 2.12393 0.00038 0.00000 -0.00048 -0.00035 2.12358 R28 2.12765 -0.00002 0.00000 0.00056 0.00056 2.12822 A1 2.19717 0.00003 0.00000 -0.00046 -0.00042 2.19675 A2 1.86714 0.00017 0.00000 0.00146 0.00145 1.86859 A3 2.10009 -0.00012 0.00000 -0.00122 -0.00121 2.09888 A4 2.19691 0.00011 0.00000 0.00023 0.00022 2.19713 A5 1.86754 -0.00027 0.00000 -0.00308 -0.00328 1.86426 A6 1.73525 -0.00003 0.00000 0.01673 0.01673 1.75198 A7 2.10147 0.00015 0.00000 0.00124 0.00150 2.10297 A8 2.22109 -0.00001 0.00000 -0.02073 -0.02071 2.20037 A9 2.35430 -0.00007 0.00000 -0.00067 -0.00040 2.35390 A10 1.90344 -0.00005 0.00000 0.00093 0.00099 1.90443 A11 2.02544 0.00012 0.00000 -0.00024 -0.00058 2.02486 A12 1.57086 -0.00008 0.00000 0.01291 0.01288 1.58374 A13 2.35404 -0.00020 0.00000 -0.00183 -0.00178 2.35226 A14 1.90317 0.00001 0.00000 0.00058 0.00064 1.90382 A15 1.60042 0.00005 0.00000 0.00291 0.00284 1.60326 A16 2.02595 0.00019 0.00000 0.00127 0.00116 2.02711 A17 1.52475 -0.00021 0.00000 -0.02607 -0.02633 1.49842 A18 1.88334 0.00014 0.00000 0.00017 0.00013 1.88347 A19 2.10110 -0.00008 0.00000 0.00129 0.00133 2.10243 A20 2.06142 0.00006 0.00000 -0.00177 -0.00181 2.05961 A21 2.10780 0.00003 0.00000 0.00066 0.00067 2.10847 A22 2.10033 0.00010 0.00000 0.00276 0.00275 2.10308 A23 2.06314 -0.00027 0.00000 -0.00188 -0.00190 2.06125 A24 2.10730 0.00015 0.00000 -0.00252 -0.00253 2.10477 A25 2.09011 -0.00003 0.00000 -0.00014 -0.00023 2.08987 A26 2.10173 0.00006 0.00000 0.00181 0.00183 2.10356 A27 2.02237 -0.00005 0.00000 -0.00067 -0.00060 2.02177 A28 1.92467 0.00021 0.00000 -0.00188 -0.00208 1.92259 A29 1.87526 -0.00021 0.00000 0.00072 0.00092 1.87619 A30 1.98081 0.00017 0.00000 0.00324 0.00289 1.98369 A31 1.85229 0.00008 0.00000 0.00188 0.00166 1.85395 A32 1.91681 -0.00016 0.00000 0.00170 0.00238 1.91919 A33 1.90909 -0.00010 0.00000 -0.00584 -0.00596 1.90313 A34 1.86371 0.00054 0.00000 0.02496 0.02524 1.88895 A35 2.18244 0.00029 0.00000 0.01503 0.01493 2.19737 A36 2.08877 0.00028 0.00000 -0.00447 -0.00470 2.08407 A37 2.10347 -0.00024 0.00000 -0.00230 -0.00225 2.10122 A38 2.02105 -0.00006 0.00000 0.00269 0.00281 2.02387 A39 1.98258 -0.00028 0.00000 -0.00567 -0.00601 1.97656 A40 1.91565 0.00019 0.00000 0.00384 0.00454 1.92019 A41 1.90598 0.00011 0.00000 0.00216 0.00201 1.90799 A42 1.92235 0.00030 0.00000 0.00187 0.00167 1.92402 A43 1.87189 0.00004 0.00000 0.00352 0.00372 1.87560 A44 1.86092 -0.00038 0.00000 -0.00582 -0.00601 1.85491 A45 0.93713 0.00031 0.00000 -0.01267 -0.01247 0.92467 A46 1.33050 0.00033 0.00000 -0.02326 -0.02293 1.30757 A47 1.87195 0.00029 0.00000 -0.03154 -0.03140 1.84055 A48 2.21174 0.00058 0.00000 -0.02138 -0.02188 2.18986 D1 0.01264 0.00003 0.00000 -0.00400 -0.00404 0.00860 D2 2.64736 0.00002 0.00000 -0.00699 -0.00686 2.64049 D3 -2.62852 -0.00008 0.00000 0.00834 0.00829 -2.62022 D4 -2.61862 -0.00012 0.00000 -0.00330 -0.00342 -2.62204 D5 0.01610 -0.00013 0.00000 -0.00629 -0.00624 0.00986 D6 1.02341 -0.00023 0.00000 0.00904 0.00892 1.03232 D7 3.11888 0.00002 0.00000 0.00001 0.00009 3.11898 D8 -0.01584 0.00006 0.00000 -0.00291 -0.00295 -0.01879 D9 -1.54814 0.00026 0.00000 0.02366 0.02392 -1.52422 D10 0.45357 -0.00016 0.00000 0.00046 0.00046 0.45402 D11 -2.68116 -0.00013 0.00000 -0.00246 -0.00259 -2.68374 D12 2.06973 0.00008 0.00000 0.02411 0.02429 2.09402 D13 3.12542 0.00004 0.00000 0.01787 0.01777 -3.14000 D14 -0.01137 0.00016 0.00000 0.01352 0.01348 0.00211 D15 -0.48977 0.00003 0.00000 0.01482 0.01479 -0.47498 D16 2.65662 0.00015 0.00000 0.01047 0.01050 2.66712 D17 -2.23600 0.00003 0.00000 0.01602 0.01609 -2.21991 D18 1.24188 0.00008 0.00000 -0.02176 -0.02220 1.21968 D19 1.41595 -0.00013 0.00000 0.01974 0.01983 1.43578 D20 -1.38935 -0.00007 0.00000 -0.01805 -0.01846 -1.40781 D21 0.00140 -0.00012 0.00000 -0.01528 -0.01529 -0.01389 D22 -3.13641 -0.00002 0.00000 -0.01871 -0.01867 3.12811 D23 -1.61314 -0.00022 0.00000 -0.01577 -0.01566 -1.62879 D24 1.82159 -0.00029 0.00000 -0.03404 -0.03382 1.78777 D25 0.00867 0.00004 0.00000 0.01136 0.01139 0.02006 D26 -3.12750 0.00007 0.00000 0.00907 0.00899 -3.11851 D27 1.59493 0.00002 0.00000 0.00544 0.00528 1.60021 D28 0.04935 -0.00005 0.00000 -0.02806 -0.02818 0.02117 D29 -1.85290 -0.00005 0.00000 -0.02813 -0.02835 -1.88125 D30 0.00026 -0.00001 0.00000 0.00134 0.00131 0.00156 D31 -2.97394 0.00009 0.00000 0.01252 0.01242 -2.96153 D32 2.97152 0.00008 0.00000 0.00256 0.00262 2.97413 D33 -0.00269 0.00018 0.00000 0.01375 0.01373 0.01104 D34 0.59860 0.00005 0.00000 0.01386 0.01367 0.61227 D35 -2.95226 -0.00002 0.00000 0.00309 0.00295 -2.94930 D36 -2.71401 0.00013 0.00000 0.01515 0.01505 -2.69896 D37 0.01831 0.00006 0.00000 0.00438 0.00434 0.02265 D38 -0.59483 -0.00013 0.00000 -0.00614 -0.00601 -0.60084 D39 2.95318 -0.00005 0.00000 -0.00881 -0.00869 2.94449 D40 2.71485 -0.00002 0.00000 0.00456 0.00459 2.71944 D41 -0.02033 0.00006 0.00000 0.00190 0.00190 -0.01842 D42 2.72880 0.00016 0.00000 -0.02314 -0.02287 2.70593 D43 -1.54297 0.00025 0.00000 -0.02150 -0.02147 -1.56444 D44 0.56988 0.00008 0.00000 -0.02630 -0.02651 0.54337 D45 -0.80137 0.00011 0.00000 -0.02004 -0.01976 -0.82113 D46 1.21005 0.00020 0.00000 -0.01840 -0.01837 1.19168 D47 -2.96029 0.00003 0.00000 -0.02320 -0.02341 -2.98369 D48 -0.72639 -0.00023 0.00000 0.02282 0.02288 -0.70352 D49 -0.35200 -0.00020 0.00000 0.04198 0.04214 -0.30986 D50 -2.75224 -0.00014 0.00000 0.02187 0.02192 -2.73032 D51 -2.37784 -0.00011 0.00000 0.04104 0.04118 -2.33666 D52 1.46917 0.00002 0.00000 0.02684 0.02680 1.49597 D53 1.84357 0.00005 0.00000 0.04601 0.04606 1.88963 D54 0.00058 0.00001 0.00000 0.04834 0.04831 0.04888 D55 2.16113 0.00034 0.00000 0.04963 0.04959 2.21073 D56 -2.08785 0.00006 0.00000 0.04604 0.04610 -2.04175 D57 -2.16262 -0.00027 0.00000 0.04715 0.04710 -2.11552 D58 -0.00207 0.00007 0.00000 0.04844 0.04839 0.04632 D59 2.03214 -0.00022 0.00000 0.04485 0.04489 2.07703 D60 2.09431 -0.00022 0.00000 0.04728 0.04718 2.14149 D61 -2.02832 0.00011 0.00000 0.04857 0.04846 -1.97985 D62 0.00589 -0.00017 0.00000 0.04498 0.04496 0.05085 D63 -0.57193 -0.00013 0.00000 -0.04582 -0.04562 -0.61755 D64 -2.72884 -0.00040 0.00000 -0.04817 -0.04846 -2.77729 D65 1.53578 -0.00013 0.00000 -0.04420 -0.04427 1.49151 D66 2.96027 -0.00002 0.00000 -0.03451 -0.03431 2.92596 D67 0.80337 -0.00029 0.00000 -0.03686 -0.03715 0.76622 D68 -1.21521 -0.00002 0.00000 -0.03288 -0.03296 -1.24817 D69 -1.49300 0.00012 0.00000 0.01014 0.01040 -1.48260 D70 -1.44932 0.00024 0.00000 0.02873 0.02879 -1.42053 D71 -1.83118 -0.00016 0.00000 0.05704 0.05661 -1.77457 D72 0.70236 0.00011 0.00000 0.00695 0.00712 0.70948 D73 0.74604 0.00023 0.00000 0.02554 0.02551 0.77154 D74 0.36418 -0.00017 0.00000 0.05385 0.05332 0.41751 D75 2.72783 0.00011 0.00000 0.00884 0.00902 2.73685 D76 2.77150 0.00023 0.00000 0.02743 0.02742 2.79892 D77 2.38965 -0.00018 0.00000 0.05574 0.05523 2.44488 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.087551 0.001800 NO RMS Displacement 0.018157 0.001200 NO Predicted change in Energy=-8.978993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604758 -3.462322 -0.430485 2 6 0 -0.757289 -3.097005 -0.476457 3 1 0 1.091179 -4.020036 0.373417 4 1 0 -1.505332 -3.316439 0.288882 5 6 0 -0.840515 -1.843482 -1.277550 6 8 0 -1.746337 -1.104141 -1.628315 7 6 0 1.359641 -2.429153 -1.189342 8 8 0 2.538030 -2.240926 -1.446306 9 8 0 0.453608 -1.478402 -1.698999 10 6 0 -1.387424 -5.590563 -1.065511 11 6 0 -0.038070 -5.943936 -1.056840 12 1 0 -2.096148 -6.080018 -0.382224 13 1 0 0.331939 -6.716794 -0.367852 14 6 0 0.853914 -5.149841 -1.778367 15 6 0 0.414662 -4.516291 -3.053848 16 1 0 1.941821 -5.275282 -1.654039 17 1 0 1.029148 -3.597769 -3.262006 18 1 0 0.639198 -5.240249 -3.886300 19 6 0 -1.766732 -4.471081 -1.806704 20 6 0 -1.065600 -4.168593 -3.084445 21 1 0 -1.201051 -3.086457 -3.355452 22 1 0 -2.779180 -4.048762 -1.700254 23 1 0 -1.571266 -4.763053 -3.896389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410936 0.000000 3 H 1.092662 2.234078 0.000000 4 H 2.234110 1.092457 2.691480 0.000000 5 C 2.329587 1.489965 3.345821 2.250621 0.000000 6 O 3.538850 2.505295 4.534410 2.937344 1.220727 7 C 1.487666 2.331442 2.246152 3.343724 2.278480 8 O 2.502247 3.540142 2.927456 4.529501 3.406024 9 O 2.359642 2.362362 3.340854 3.341780 1.409133 10 C 2.983531 2.638539 3.268110 2.649515 3.792715 11 C 2.638931 2.993182 2.649949 3.296600 4.184060 12 H 3.761589 3.271053 3.869570 2.904620 4.508488 13 H 3.266488 3.781678 2.898005 3.920368 5.094249 14 C 2.174071 2.916347 2.441910 3.633307 3.748855 15 C 2.833553 3.167141 3.528469 4.037309 3.445955 16 H 2.563522 3.662893 2.531760 4.415300 4.434003 17 H 2.866350 3.346850 3.660390 4.371675 3.242102 18 H 3.886498 4.262710 4.454031 5.072692 4.531352 19 C 2.921564 2.162549 3.622710 2.406868 2.835870 20 C 3.214408 2.836363 4.078060 3.506974 2.953248 21 H 3.457983 2.913013 4.475528 3.664239 2.447988 22 H 3.661593 2.547855 4.390970 2.472984 2.966541 23 H 4.294120 3.890271 5.086446 4.428717 3.989512 6 7 8 9 10 6 O 0.000000 7 C 3.405209 0.000000 8 O 4.436350 1.220681 0.000000 9 O 2.232672 1.408748 2.233855 0.000000 10 C 4.535808 4.190014 5.174385 4.549788 0.000000 11 C 5.164144 3.784819 4.527721 4.538184 1.394885 12 H 5.141446 5.091437 6.111179 5.423101 1.099426 13 H 6.116361 4.484962 5.105223 5.406247 2.170560 14 C 4.811602 2.829285 3.377617 3.694050 2.392905 15 C 4.283086 2.953898 3.502881 3.326545 2.890511 16 H 5.567907 2.941994 3.099344 4.078369 3.395532 17 H 4.073137 2.402254 2.722960 2.695543 3.825655 18 H 5.281729 3.961676 4.307560 4.355481 3.490955 19 C 3.371725 3.784813 4.861528 3.727954 1.395164 20 C 3.460431 3.535373 4.402902 3.385939 2.490314 21 H 2.685129 3.417780 4.282579 2.840347 3.398398 22 H 3.121336 4.473701 5.621876 4.130094 2.171874 23 H 4.308416 4.622273 5.408359 4.440447 2.955070 11 12 13 14 15 11 C 0.000000 12 H 2.170095 0.000000 13 H 1.099509 2.510238 0.000000 14 C 1.395286 3.393716 2.171947 0.000000 15 C 2.496233 3.985848 3.473274 1.490363 0.000000 16 H 2.173411 4.309328 2.514748 1.102150 2.206298 17 H 3.392081 4.921604 4.311676 2.154256 1.124547 18 H 2.993278 4.523923 3.828064 2.120769 1.125836 19 C 2.391625 2.174014 3.393809 2.707268 2.513143 20 C 2.884241 3.466638 3.978231 2.520560 1.520856 21 H 3.847250 4.313084 4.945216 3.311741 2.178512 22 H 3.394018 2.515897 4.309612 3.797084 3.500204 23 H 3.436309 3.789361 4.459806 3.243011 2.171330 16 17 18 19 20 16 H 0.000000 17 H 2.496514 0.000000 18 H 2.584772 1.799874 0.000000 19 C 3.797817 3.270707 3.271825 0.000000 20 C 3.509331 2.178380 2.167430 1.488525 0.000000 21 H 4.190872 2.289969 2.882210 2.153090 1.123748 22 H 4.877944 4.140752 4.228918 1.102151 2.206060 23 H 4.199083 2.919329 2.261409 2.119018 1.126203 21 22 23 21 H 0.000000 22 H 2.481169 0.000000 23 H 1.800179 2.606199 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 -0.308703 -0.720885 -1.087777 2 6 0 -0.278414 0.689610 -1.105868 3 1 0 0.035713 -1.378923 -1.889197 4 1 0 0.086356 1.311824 -1.926390 5 6 0 -1.401564 1.155908 -0.244998 6 8 0 -1.835106 2.247130 0.088846 7 6 0 -1.455704 -1.121876 -0.229437 8 8 0 -1.944778 -2.187818 0.109139 9 8 0 -2.080858 0.035774 0.274149 10 6 0 2.326534 0.620841 -0.691856 11 6 0 2.290882 -0.772497 -0.636724 12 1 0 2.944856 1.133274 -1.442740 13 1 0 2.881652 -1.374159 -1.342354 14 6 0 1.332468 -1.373601 0.179940 15 6 0 0.934791 -0.718839 1.458346 16 1 0 1.142810 -2.457428 0.116040 17 1 0 -0.101381 -1.041507 1.753029 18 1 0 1.623791 -1.100513 2.262778 19 6 0 1.409729 1.330861 0.083917 20 6 0 1.013649 0.799401 1.416725 21 1 0 0.032707 1.244476 1.736837 22 1 0 1.278059 2.415406 -0.061557 23 1 0 1.779368 1.153325 2.162879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215753 0.8781817 0.6740269 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 424.5848086753 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= 12.538978 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.384908 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.273920 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.386D-02 DiagD=F ESCF= -1.409617 Diff=-0.136D+00 RMSDP= 0.292D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.371354 Diff= 0.383D-01 RMSDP= 0.116D-03. It= 6 PL= 0.655D-03 DiagD=F ESCF= -1.371704 Diff=-0.349D-03 RMSDP= 0.107D-03. It= 7 PL= 0.103D-03 DiagD=F ESCF= -1.371897 Diff=-0.193D-03 RMSDP= 0.794D-05. It= 8 PL= 0.573D-04 DiagD=F ESCF= -1.371806 Diff= 0.902D-04 RMSDP= 0.414D-05. It= 9 PL= 0.287D-04 DiagD=F ESCF= -1.371807 Diff=-0.326D-06 RMSDP= 0.530D-05. It= 10 PL= 0.118D-04 DiagD=F ESCF= -1.371807 Diff=-0.363D-06 RMSDP= 0.104D-05. It= 11 PL= 0.649D-05 DiagD=F ESCF= -1.371807 Diff= 0.141D-06 RMSDP= 0.750D-06. It= 12 PL= 0.414D-05 DiagD=F ESCF= -1.371807 Diff=-0.949D-08 RMSDP= 0.162D-05. It= 13 PL= 0.420D-06 DiagD=F ESCF= -1.371807 Diff=-0.268D-07 RMSDP= 0.145D-06. It= 14 PL= 0.370D-06 DiagD=F ESCF= -1.371807 Diff= 0.162D-07 RMSDP= 0.109D-06. It= 15 PL= 0.255D-06 DiagD=F ESCF= -1.371807 Diff=-0.282D-09 RMSDP= 0.214D-06. It= 16 PL= 0.684D-07 DiagD=F ESCF= -1.371807 Diff=-0.471D-09 RMSDP= 0.320D-07. Energy= -0.050413966414 NIter= 17. Dipole moment= 2.078775 -0.039924 -0.701088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234957 -0.001146065 -0.000443631 2 6 -0.000410316 0.000323842 -0.001326282 3 1 -0.000071003 -0.000408872 -0.000396484 4 1 -0.000008286 0.000460854 0.000371861 5 6 -0.001004637 -0.000580076 0.000083098 6 8 0.000230003 -0.000362675 0.000340897 7 6 0.000783396 -0.000558528 0.000113885 8 8 -0.000256001 -0.000018595 -0.000106225 9 8 -0.000176250 0.000355465 -0.000144647 10 6 -0.000478966 -0.000392452 0.000558016 11 6 0.001427624 0.000304338 0.000806266 12 1 -0.000073263 -0.000055038 -0.000058877 13 1 -0.000133196 -0.000305502 -0.000161770 14 6 -0.000213692 0.001289609 0.000249294 15 6 0.001286182 -0.000210506 -0.000483764 16 1 -0.000035970 -0.000019998 0.000056441 17 1 0.000023573 -0.000264962 -0.000076428 18 1 0.000213638 -0.000271216 0.000049777 19 6 -0.001305978 0.000651698 0.000476360 20 6 0.000116091 0.000985849 -0.000015697 21 1 0.000033565 0.000322114 0.000128226 22 1 -0.000221520 -0.000021487 -0.000177074 23 1 0.000040050 -0.000077796 0.000156758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427624 RMS 0.000514063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002009897 RMS 0.000512007 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.20899 0.00125 0.00345 0.00487 0.00929 Eigenvalues --- 0.01108 0.01247 0.01391 0.01490 0.01777 Eigenvalues --- 0.01941 0.02253 0.02570 0.02685 0.02833 Eigenvalues --- 0.02911 0.03125 0.03192 0.03563 0.03614 Eigenvalues --- 0.03881 0.04106 0.04330 0.04698 0.04752 Eigenvalues --- 0.05498 0.06244 0.07463 0.09142 0.10394 Eigenvalues --- 0.10532 0.11049 0.11177 0.11961 0.12539 Eigenvalues --- 0.14094 0.15346 0.16331 0.17934 0.23639 Eigenvalues --- 0.25631 0.27207 0.28774 0.29436 0.31631 Eigenvalues --- 0.32732 0.33680 0.34645 0.35459 0.35832 Eigenvalues --- 0.36187 0.36499 0.37335 0.39144 0.41787 Eigenvalues --- 0.43901 0.48636 0.51802 0.69301 0.72268 Eigenvalues --- 0.79058 0.96992 1.055131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15100 -0.01004 -0.01652 -0.00363 -0.05018 R6 R7 R8 R9 R10 1 0.22070 0.03670 0.01032 0.04288 -0.03603 R11 R12 R13 R14 R15 1 -0.00728 0.01434 0.13689 -0.02303 0.16651 R16 R17 R18 R19 R20 1 0.00021 -0.13703 -0.00132 -0.13575 -0.01674 R21 R22 R23 R24 R25 1 -0.00711 0.03976 -0.00319 0.00526 -0.00600 R26 R27 R28 A1 A2 1 0.00008 0.06715 -0.00609 0.06753 0.01888 A3 A4 A5 A6 A7 1 0.00160 0.01981 0.04749 0.02630 -0.00290 A8 A9 A10 A11 A12 1 -0.07748 -0.01602 -0.02957 0.04559 -0.04275 A13 A14 A15 A16 A17 1 -0.00679 -0.02730 0.11469 0.03403 -0.03461 A18 A19 A20 A21 A22 1 -0.00791 -0.03201 0.01824 0.01954 -0.02911 A23 A24 A25 A26 A27 1 0.00671 0.02942 0.03623 0.01753 0.00287 A28 A29 A30 A31 A32 1 0.06689 -0.05916 0.04434 0.01422 -0.04872 A33 A34 A35 A36 A37 1 -0.02053 0.22736 0.18377 0.06204 0.00625 A38 A39 A40 A41 A42 1 -0.00325 -0.00511 -0.00928 0.00754 0.08121 A43 A44 A45 A46 A47 1 -0.05539 -0.02176 -0.02764 0.27773 0.24252 A48 D1 D2 D3 D4 1 0.22568 0.00029 0.12771 0.08028 -0.17105 D5 D6 D7 D8 D9 1 -0.04364 -0.09107 0.05407 0.07175 0.06914 D10 D11 D12 D13 D14 1 -0.12847 -0.11079 -0.11340 0.01551 0.00252 D15 D16 D17 D18 D19 1 0.14147 0.12848 -0.06514 -0.01338 -0.02488 D20 D21 D22 D23 D24 1 0.02688 0.04246 0.03224 -0.03637 -0.02074 D25 D26 D27 D28 D29 1 -0.07025 -0.05620 0.04130 -0.07057 -0.03537 D30 D31 D32 D33 D34 1 0.01828 -0.02894 0.05850 0.01127 -0.15312 D35 D36 D37 D38 D39 1 0.02172 -0.11798 0.05686 0.14395 -0.01735 D40 D41 D42 D43 D44 1 0.10292 -0.05838 -0.10745 -0.08848 -0.12776 D45 D46 D47 D48 D49 1 0.04939 0.06837 0.02908 -0.15877 -0.07008 D50 D51 D52 D53 D54 1 -0.13062 -0.04193 -0.08895 -0.00025 -0.01482 D55 D56 D57 D58 D59 1 0.08069 0.05347 -0.09766 -0.00215 -0.02937 D60 D61 D62 D63 D64 1 -0.07562 0.01989 -0.00733 0.15187 0.10581 D65 D66 D67 D68 D69 1 0.12003 -0.01679 -0.06285 -0.04863 0.07314 D70 D71 D72 D73 D74 1 0.06028 -0.01958 0.11778 0.10492 0.02506 D75 D76 D77 1 0.08148 0.06862 -0.01123 RFO step: Lambda0=6.626400508D-05 Lambda=-1.88815079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01078402 RMS(Int)= 0.00011207 Iteration 2 RMS(Cart)= 0.00012945 RMS(Int)= 0.00004093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66628 0.00062 0.00000 -0.00118 -0.00116 2.66512 R2 2.06483 -0.00011 0.00000 -0.00036 -0.00036 2.06448 R3 2.81128 0.00040 0.00000 0.00084 0.00083 2.81211 R4 2.06445 0.00017 0.00000 0.00044 0.00044 2.06488 R5 2.81563 -0.00023 0.00000 -0.00447 -0.00444 2.81119 R6 5.50480 -0.00115 0.00000 -0.02402 -0.02406 5.48074 R7 2.30684 -0.00025 0.00000 -0.00166 -0.00168 2.30516 R8 2.66288 0.00038 0.00000 0.00129 0.00123 2.66411 R9 4.62603 -0.00032 0.00000 -0.03778 -0.03779 4.58824 R10 5.07416 0.00008 0.00000 -0.02154 -0.02149 5.05267 R11 2.30675 0.00007 0.00000 0.00001 0.00003 2.30678 R12 2.66215 0.00062 0.00000 0.00193 0.00187 2.66402 R13 4.53960 -0.00081 0.00000 0.02288 0.02285 4.56245 R14 5.14565 -0.00042 0.00000 -0.00735 -0.00733 5.13832 R15 2.63595 0.00124 0.00000 0.00316 0.00317 2.63912 R16 2.07761 0.00004 0.00000 0.00001 0.00001 2.07762 R17 2.63648 0.00084 0.00000 -0.00106 -0.00106 2.63542 R18 2.07777 0.00007 0.00000 0.00005 0.00005 2.07782 R19 2.63671 0.00032 0.00000 -0.00177 -0.00175 2.63496 R20 2.81638 0.00018 0.00000 -0.00121 -0.00120 2.81518 R21 2.08276 -0.00003 0.00000 0.00023 0.00023 2.08299 R22 2.12509 -0.00110 0.00000 -0.00182 -0.00179 2.12330 R23 2.12752 0.00018 0.00000 0.00043 0.00043 2.12795 R24 2.87400 0.00105 0.00000 0.00356 0.00360 2.87760 R25 2.81290 0.00105 0.00000 0.00246 0.00244 2.81535 R26 2.08276 0.00018 0.00000 0.00003 0.00003 2.08279 R27 2.12358 -0.00033 0.00000 0.00092 0.00092 2.12450 R28 2.12822 -0.00009 0.00000 -0.00032 -0.00032 2.12790 A1 2.19675 -0.00001 0.00000 0.00149 0.00149 2.19824 A2 1.86859 -0.00020 0.00000 -0.00131 -0.00130 1.86729 A3 2.09888 0.00008 0.00000 0.00207 0.00207 2.10096 A4 2.19713 -0.00011 0.00000 -0.00092 -0.00092 2.19620 A5 1.86426 0.00033 0.00000 0.00302 0.00298 1.86724 A6 1.75198 0.00004 0.00000 -0.01135 -0.01135 1.74063 A7 2.10297 -0.00023 0.00000 -0.00012 -0.00007 2.10290 A8 2.20037 -0.00004 0.00000 0.01304 0.01306 2.21343 A9 2.35390 0.00010 0.00000 -0.00028 -0.00023 2.35367 A10 1.90443 -0.00013 0.00000 -0.00084 -0.00084 1.90359 A11 2.02486 0.00003 0.00000 0.00112 0.00107 2.02593 A12 1.58374 0.00016 0.00000 -0.01443 -0.01450 1.56924 A13 2.35226 0.00045 0.00000 0.00141 0.00140 2.35366 A14 1.90382 -0.00015 0.00000 -0.00069 -0.00069 1.90312 A15 1.60326 -0.00066 0.00000 0.00220 0.00217 1.60543 A16 2.02711 -0.00031 0.00000 -0.00072 -0.00071 2.02640 A17 1.49842 0.00048 0.00000 0.01543 0.01537 1.51379 A18 1.88347 0.00014 0.00000 -0.00012 -0.00010 1.88337 A19 2.10243 0.00014 0.00000 -0.00095 -0.00093 2.10150 A20 2.05961 -0.00015 0.00000 0.00142 0.00140 2.06100 A21 2.10847 0.00001 0.00000 -0.00049 -0.00048 2.10799 A22 2.10308 -0.00022 0.00000 -0.00225 -0.00227 2.10082 A23 2.06125 0.00019 0.00000 0.00117 0.00115 2.06240 A24 2.10477 0.00010 0.00000 0.00255 0.00254 2.10731 A25 2.08987 0.00029 0.00000 0.00123 0.00121 2.09108 A26 2.10356 -0.00021 0.00000 -0.00189 -0.00188 2.10168 A27 2.02177 -0.00008 0.00000 0.00022 0.00023 2.02200 A28 1.92259 -0.00072 0.00000 0.00254 0.00251 1.92510 A29 1.87619 0.00054 0.00000 -0.00119 -0.00115 1.87504 A30 1.98369 -0.00025 0.00000 -0.00242 -0.00252 1.98117 A31 1.85395 -0.00001 0.00000 0.00015 0.00011 1.85406 A32 1.91919 0.00054 0.00000 -0.00202 -0.00188 1.91731 A33 1.90313 -0.00008 0.00000 0.00315 0.00315 1.90628 A34 1.88895 -0.00191 0.00000 -0.01335 -0.01328 1.87567 A35 2.19737 -0.00138 0.00000 -0.00538 -0.00541 2.19196 A36 2.08407 -0.00028 0.00000 0.00234 0.00226 2.08633 A37 2.10122 0.00033 0.00000 0.00279 0.00281 2.10402 A38 2.02387 0.00002 0.00000 -0.00142 -0.00141 2.02246 A39 1.97656 0.00039 0.00000 0.00450 0.00440 1.98096 A40 1.92019 0.00028 0.00000 -0.00024 -0.00012 1.92006 A41 1.90799 -0.00039 0.00000 -0.00442 -0.00442 1.90358 A42 1.92402 -0.00096 0.00000 0.00002 0.00001 1.92403 A43 1.87560 0.00012 0.00000 -0.00312 -0.00308 1.87252 A44 1.85491 0.00059 0.00000 0.00305 0.00302 1.85793 A45 0.92467 0.00005 0.00000 0.00307 0.00310 0.92776 A46 1.30757 -0.00201 0.00000 0.00866 0.00875 1.31632 A47 1.84055 -0.00192 0.00000 0.01139 0.01140 1.85195 A48 2.18986 -0.00186 0.00000 0.00531 0.00516 2.19502 D1 0.00860 0.00012 0.00000 0.00240 0.00239 0.01099 D2 2.64049 0.00006 0.00000 0.00648 0.00653 2.64703 D3 -2.62022 0.00032 0.00000 -0.00260 -0.00265 -2.62287 D4 -2.62204 0.00038 0.00000 -0.00254 -0.00258 -2.62461 D5 0.00986 0.00031 0.00000 0.00154 0.00156 0.01142 D6 1.03232 0.00058 0.00000 -0.00754 -0.00762 1.02471 D7 3.11898 -0.00023 0.00000 0.00112 0.00115 3.12013 D8 -0.01879 -0.00038 0.00000 0.00124 0.00123 -0.01756 D9 -1.52422 -0.00066 0.00000 -0.01584 -0.01577 -1.53999 D10 0.45402 0.00003 0.00000 -0.00335 -0.00335 0.45067 D11 -2.68374 -0.00012 0.00000 -0.00323 -0.00328 -2.68702 D12 2.09402 -0.00040 0.00000 -0.02032 -0.02028 2.07374 D13 -3.14000 -0.00010 0.00000 -0.00439 -0.00444 3.13875 D14 0.00211 -0.00015 0.00000 -0.00383 -0.00385 -0.00174 D15 -0.47498 -0.00013 0.00000 -0.00093 -0.00093 -0.47592 D16 2.66712 -0.00018 0.00000 -0.00037 -0.00035 2.66678 D17 -2.21991 -0.00027 0.00000 -0.01125 -0.01128 -2.23118 D18 1.21968 -0.00033 0.00000 0.00985 0.00977 1.22945 D19 1.43578 -0.00004 0.00000 -0.01052 -0.01054 1.42525 D20 -1.40781 -0.00011 0.00000 0.01057 0.01051 -1.39730 D21 -0.01389 -0.00009 0.00000 0.00460 0.00460 -0.00928 D22 3.12811 -0.00013 0.00000 0.00504 0.00507 3.13318 D23 -1.62879 0.00020 0.00000 0.00477 0.00479 -1.62400 D24 1.78777 0.00004 0.00000 0.01832 0.01841 1.80617 D25 0.02006 0.00028 0.00000 -0.00364 -0.00363 0.01643 D26 -3.11851 0.00017 0.00000 -0.00355 -0.00357 -3.12208 D27 1.60021 -0.00024 0.00000 0.00408 0.00401 1.60422 D28 0.02117 0.00055 0.00000 0.01705 0.01699 0.03816 D29 -1.88125 0.00064 0.00000 0.01774 0.01761 -1.86364 D30 0.00156 0.00007 0.00000 0.00307 0.00306 0.00462 D31 -2.96153 -0.00038 0.00000 -0.00638 -0.00639 -2.96792 D32 2.97413 0.00007 0.00000 0.00292 0.00291 2.97704 D33 0.01104 -0.00038 0.00000 -0.00654 -0.00654 0.00450 D34 0.61227 -0.00018 0.00000 -0.00962 -0.00965 0.60262 D35 -2.94930 0.00000 0.00000 0.00006 0.00005 -2.94925 D36 -2.69896 -0.00017 0.00000 -0.00982 -0.00985 -2.70881 D37 0.02265 0.00001 0.00000 -0.00014 -0.00015 0.02251 D38 -0.60084 0.00016 0.00000 0.00315 0.00316 -0.59768 D39 2.94449 0.00019 0.00000 0.00434 0.00435 2.94884 D40 2.71944 -0.00026 0.00000 -0.00581 -0.00582 2.71362 D41 -0.01842 -0.00022 0.00000 -0.00461 -0.00462 -0.02305 D42 2.70593 0.00010 0.00000 0.01120 0.01123 2.71716 D43 -1.56444 0.00001 0.00000 0.01204 0.01204 -1.55240 D44 0.54337 0.00013 0.00000 0.01367 0.01362 0.55699 D45 -0.82113 0.00004 0.00000 0.00956 0.00960 -0.81153 D46 1.19168 -0.00006 0.00000 0.01041 0.01041 1.20209 D47 -2.98369 0.00007 0.00000 0.01203 0.01199 -2.97170 D48 -0.70352 0.00110 0.00000 -0.01194 -0.01190 -0.71541 D49 -0.30986 0.00032 0.00000 -0.02042 -0.02044 -0.33030 D50 -2.73032 0.00084 0.00000 -0.01190 -0.01187 -2.74219 D51 -2.33666 0.00005 0.00000 -0.02038 -0.02042 -2.35708 D52 1.49597 0.00066 0.00000 -0.01467 -0.01469 1.48128 D53 1.88963 -0.00013 0.00000 -0.02316 -0.02323 1.86639 D54 0.04888 -0.00032 0.00000 -0.02595 -0.02596 0.02292 D55 2.21073 -0.00109 0.00000 -0.02283 -0.02284 2.18789 D56 -2.04175 -0.00045 0.00000 -0.02185 -0.02183 -2.06357 D57 -2.11552 0.00039 0.00000 -0.02596 -0.02596 -2.14149 D58 0.04632 -0.00038 0.00000 -0.02284 -0.02284 0.02348 D59 2.07703 0.00026 0.00000 -0.02185 -0.02183 2.05520 D60 2.14149 0.00015 0.00000 -0.02681 -0.02685 2.11464 D61 -1.97985 -0.00062 0.00000 -0.02369 -0.02372 -2.00358 D62 0.05085 0.00002 0.00000 -0.02271 -0.02271 0.02814 D63 -0.61755 0.00043 0.00000 0.02610 0.02614 -0.59141 D64 -2.77729 0.00052 0.00000 0.02311 0.02307 -2.75422 D65 1.49151 0.00026 0.00000 0.02121 0.02121 1.51271 D66 2.92596 0.00018 0.00000 0.01590 0.01594 2.94190 D67 0.76622 0.00027 0.00000 0.01291 0.01287 0.77909 D68 -1.24817 0.00001 0.00000 0.01101 0.01101 -1.23716 D69 -1.48260 -0.00027 0.00000 -0.00590 -0.00582 -1.48841 D70 -1.42053 -0.00032 0.00000 -0.01625 -0.01624 -1.43677 D71 -1.77457 0.00018 0.00000 -0.02838 -0.02836 -1.80293 D72 0.70948 -0.00026 0.00000 -0.00029 -0.00026 0.70922 D73 0.77154 -0.00031 0.00000 -0.01063 -0.01068 0.76087 D74 0.41751 0.00019 0.00000 -0.02276 -0.02280 0.39470 D75 2.73685 -0.00029 0.00000 -0.00227 -0.00222 2.73463 D76 2.79892 -0.00034 0.00000 -0.01261 -0.01264 2.78628 D77 2.44488 0.00016 0.00000 -0.02474 -0.02477 2.42011 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.042382 0.001800 NO RMS Displacement 0.010769 0.001200 NO Predicted change in Energy=-6.306775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604847 -3.463283 -0.434435 2 6 0 -0.756918 -3.098243 -0.471149 3 1 0 1.096871 -4.025547 0.362603 4 1 0 -1.499941 -3.321232 0.298373 5 6 0 -0.849982 -1.846821 -1.270075 6 8 0 -1.760621 -1.112543 -1.615872 7 6 0 1.353269 -2.427809 -1.197396 8 8 0 2.529057 -2.236906 -1.464187 9 8 0 0.441269 -1.476376 -1.697786 10 6 0 -1.389200 -5.587061 -1.066458 11 6 0 -0.037551 -5.938044 -1.050752 12 1 0 -2.099243 -6.076775 -0.384722 13 1 0 0.328119 -6.710704 -0.359193 14 6 0 0.855571 -5.149980 -1.775685 15 6 0 0.420758 -4.524557 -3.055947 16 1 0 1.942974 -5.277444 -1.647985 17 1 0 1.042718 -3.615167 -3.276532 18 1 0 0.635496 -5.260374 -3.880857 19 6 0 -1.769124 -4.470905 -1.811288 20 6 0 -1.057257 -4.159080 -3.082338 21 1 0 -1.180152 -3.071755 -3.340261 22 1 0 -2.782602 -4.049361 -1.711629 23 1 0 -1.565407 -4.740625 -3.901818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410321 0.000000 3 H 1.092473 2.234182 0.000000 4 H 2.233230 1.092690 2.691396 0.000000 5 C 2.329758 1.487616 3.347046 2.248636 0.000000 6 O 3.537967 2.502162 4.534888 2.934381 1.219837 7 C 1.488103 2.330194 2.247689 3.343102 2.279724 8 O 2.503392 3.539160 2.930453 4.529371 3.407015 9 O 2.360215 2.360242 3.342647 3.340126 1.409785 10 C 2.980958 2.635980 3.265133 2.647453 3.784391 11 C 2.630012 2.986285 2.634792 3.287313 4.176871 12 H 3.760973 3.268175 3.870553 2.901517 4.498558 13 H 3.260059 3.773555 2.884794 3.906752 5.086746 14 C 2.169508 2.917458 2.427932 3.632420 3.751721 15 C 2.834170 3.178439 3.520316 4.048276 3.460403 16 H 2.560170 3.663779 2.515075 4.412339 4.439887 17 H 2.879638 3.372843 3.662601 4.396755 3.276466 18 H 3.886940 4.270800 4.443492 5.078023 4.546996 19 C 2.923485 2.169041 3.624648 2.417618 2.832588 20 C 3.202830 2.834412 4.065184 3.511006 2.945133 21 H 3.432687 2.900281 4.450365 3.661169 2.427992 22 H 3.667359 2.558674 4.399240 2.493090 2.963305 23 H 4.285365 3.888517 5.077829 4.434023 3.976432 6 7 8 9 10 6 O 0.000000 7 C 3.406076 0.000000 8 O 4.437177 1.220696 0.000000 9 O 2.233250 1.409737 2.234241 0.000000 10 C 4.523397 4.185589 5.170538 4.543888 0.000000 11 C 5.154977 3.778576 4.522922 4.533696 1.396564 12 H 5.125817 5.088736 6.109910 5.416827 1.099430 13 H 6.105856 4.482935 5.106859 5.403964 2.170711 14 C 4.813616 2.827072 3.373957 3.697713 2.394377 15 C 4.298148 2.952989 3.494563 3.337129 2.891873 16 H 5.573513 2.944691 3.101958 4.087263 3.396678 17 H 4.108482 2.414346 2.719081 2.725546 3.832364 18 H 5.298683 3.967315 4.308971 4.372890 3.482378 19 C 3.364053 3.781593 4.856500 3.723698 1.394603 20 C 3.453496 3.515813 4.378906 3.370381 2.492606 21 H 2.673757 3.380053 4.239677 2.805702 3.397152 22 H 3.111031 4.472057 5.617824 4.124777 2.173093 23 H 4.292626 4.602357 5.382870 4.420388 2.964248 11 12 13 14 15 11 C 0.000000 12 H 2.171041 0.000000 13 H 1.099533 2.508905 0.000000 14 C 1.394360 3.394799 2.172675 0.000000 15 C 2.495756 3.986882 3.472795 1.489727 0.000000 16 H 2.171533 4.309789 2.514553 1.102270 2.205978 17 H 3.393646 4.928894 4.313220 2.154812 1.123602 18 H 2.986925 4.513122 3.821002 2.119521 1.126062 19 C 2.393586 2.173221 3.394659 2.711353 2.519452 20 C 2.886495 3.469931 3.980650 2.519551 1.522760 21 H 3.842265 4.313941 4.940000 3.303193 2.180454 22 H 3.396937 2.517552 4.311428 3.801548 3.506354 23 H 3.449164 3.800032 4.474019 3.247945 2.169570 16 17 18 19 20 16 H 0.000000 17 H 2.495154 0.000000 18 H 2.587568 1.799374 0.000000 19 C 3.802216 3.284156 3.269338 0.000000 20 C 3.508489 2.177946 2.171610 1.489818 0.000000 21 H 4.181241 2.289216 2.894628 2.154592 1.124234 22 H 4.882961 4.155781 4.225576 1.102166 2.206286 23 H 4.204364 2.908600 2.261537 2.117679 1.126036 21 22 23 21 H 0.000000 22 H 2.485156 0.000000 23 H 1.802469 2.599296 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 -0.302448 -0.716148 -1.090502 2 6 0 -0.282147 0.693951 -1.105178 3 1 0 0.050329 -1.371022 -1.890618 4 1 0 0.080771 1.319997 -1.923914 5 6 0 -1.404531 1.153712 -0.243857 6 8 0 -1.839878 2.242010 0.093905 7 6 0 -1.447520 -1.125580 -0.232815 8 8 0 -1.930803 -2.194219 0.105633 9 8 0 -2.080547 0.028848 0.271099 10 6 0 2.319356 0.642704 -0.683342 11 6 0 2.289718 -0.753085 -0.647468 12 1 0 2.935452 1.167267 -1.427657 13 1 0 2.885879 -1.340256 -1.360766 14 6 0 1.340517 -1.370575 0.166143 15 6 0 0.944401 -0.736312 1.454588 16 1 0 1.160109 -2.455234 0.088895 17 1 0 -0.082184 -1.077856 1.757825 18 1 0 1.648911 -1.114587 2.247424 19 6 0 1.400798 1.339335 0.101433 20 6 0 0.995028 0.785289 1.423531 21 1 0 0.001590 1.209710 1.734737 22 1 0 1.263369 2.425241 -0.027761 23 1 0 1.746564 1.143880 2.181532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201725 0.8804050 0.6752016 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 424.6989801546 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= 12.530777 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.387976 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275688 Diff=-0.888D+00 RMSDP= 0.238D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.411057 Diff=-0.135D+00 RMSDP= 0.299D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.372981 Diff= 0.381D-01 RMSDP= 0.125D-03. It= 6 PL= 0.648D-03 DiagD=F ESCF= -1.373365 Diff=-0.383D-03 RMSDP= 0.128D-03. It= 7 PL= 0.720D-04 DiagD=F ESCF= -1.373612 Diff=-0.247D-03 RMSDP= 0.221D-04. It= 8 PL= 0.378D-04 DiagD=F ESCF= -1.373510 Diff= 0.102D-03 RMSDP= 0.163D-04. It= 9 PL= 0.283D-04 DiagD=F ESCF= -1.373514 Diff=-0.421D-05 RMSDP= 0.290D-04. It= 10 PL= 0.114D-04 DiagD=F ESCF= -1.373523 Diff=-0.887D-05 RMSDP= 0.531D-05. 4-point extrapolation. It= 11 PL= 0.104D-04 DiagD=F ESCF= -1.373519 Diff= 0.389D-05 RMSDP= 0.403D-05. It= 12 PL= 0.115D-04 DiagD=F ESCF= -1.373519 Diff= 0.656D-07 RMSDP= 0.356D-04. It= 13 PL= 0.177D-04 DiagD=F ESCF= -1.373529 Diff=-0.105D-04 RMSDP= 0.609D-05. It= 14 PL= 0.900D-05 DiagD=F ESCF= -1.373519 Diff= 0.106D-04 RMSDP= 0.462D-05. 3-point extrapolation. It= 15 PL= 0.776D-05 DiagD=F ESCF= -1.373519 Diff=-0.334D-06 RMSDP= 0.151D-04. It= 16 PL= 0.361D-04 DiagD=F ESCF= -1.373519 Diff=-0.917D-07 RMSDP= 0.511D-05. It= 17 PL= 0.814D-05 DiagD=F ESCF= -1.373519 Diff= 0.193D-06 RMSDP= 0.388D-05. It= 18 PL= 0.656D-05 DiagD=F ESCF= -1.373519 Diff=-0.235D-06 RMSDP= 0.135D-04. It= 19 PL= 0.126D-05 DiagD=F ESCF= -1.373521 Diff=-0.158D-05 RMSDP= 0.307D-06. It= 20 PL= 0.668D-06 DiagD=F ESCF= -1.373519 Diff= 0.126D-05 RMSDP= 0.243D-06. It= 21 PL= 0.321D-06 DiagD=F ESCF= -1.373519 Diff=-0.870D-09 RMSDP= 0.259D-06. It= 22 PL= 0.285D-06 DiagD=F ESCF= -1.373519 Diff=-0.811D-09 RMSDP= 0.112D-06. It= 23 PL= 0.214D-06 DiagD=F ESCF= -1.373519 Diff=-0.237D-10 RMSDP= 0.846D-07. Energy= -0.050476897058 NIter= 24. Dipole moment= 2.076137 -0.032631 -0.699706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331327 0.000084910 -0.000169247 2 6 -0.000356893 -0.000674428 0.000157127 3 1 0.000049729 -0.000015948 0.000053923 4 1 -0.000076413 0.000151065 -0.000035390 5 6 0.000940446 -0.000543782 0.000211435 6 8 -0.001127656 0.001061913 -0.000294995 7 6 0.000297129 0.000048408 -0.000273237 8 8 -0.000501731 -0.000121722 0.000039356 9 8 0.000140774 -0.000205029 -0.000029112 10 6 0.000090566 -0.000036184 0.000134647 11 6 -0.000354935 -0.000380043 0.000097985 12 1 -0.000018938 -0.000055253 -0.000036868 13 1 0.000023629 -0.000004324 -0.000009315 14 6 0.000229029 0.000414653 0.000080263 15 6 -0.000554263 0.000142512 0.000046089 16 1 0.000042698 0.000045837 -0.000029881 17 1 0.000401460 0.000151205 0.000041084 18 1 -0.000137453 -0.000095931 0.000114013 19 6 0.000305935 0.000185803 -0.000142934 20 6 0.000442629 -0.000039400 0.000090042 21 1 -0.000001270 -0.000234664 0.000027824 22 1 -0.000013804 -0.000056366 0.000013014 23 1 -0.000151993 0.000176766 -0.000085823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127656 RMS 0.000308708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001316529 RMS 0.000149156 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.20949 -0.00029 0.00355 0.00490 0.00931 Eigenvalues --- 0.00998 0.01252 0.01383 0.01489 0.01728 Eigenvalues --- 0.01922 0.02235 0.02538 0.02689 0.02834 Eigenvalues --- 0.02912 0.03119 0.03188 0.03561 0.03567 Eigenvalues --- 0.03900 0.04123 0.04305 0.04721 0.04753 Eigenvalues --- 0.05510 0.06250 0.07456 0.09155 0.10399 Eigenvalues --- 0.10546 0.11047 0.11194 0.11986 0.12566 Eigenvalues --- 0.14122 0.15350 0.16329 0.18124 0.23614 Eigenvalues --- 0.25693 0.27238 0.28786 0.29450 0.31637 Eigenvalues --- 0.32749 0.33683 0.34650 0.35464 0.35845 Eigenvalues --- 0.36193 0.36499 0.37335 0.39148 0.41809 Eigenvalues --- 0.43939 0.48653 0.51923 0.69308 0.72286 Eigenvalues --- 0.79147 0.97038 1.055671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15164 -0.00990 -0.01570 -0.00376 -0.04785 R6 R7 R8 R9 R10 1 0.21963 0.03731 0.01028 0.04701 -0.04189 R11 R12 R13 R14 R15 1 -0.00672 0.01325 0.13583 -0.02179 0.16708 R16 R17 R18 R19 R20 1 0.00023 -0.13762 -0.00127 -0.13660 -0.01641 R21 R22 R23 R24 R25 1 -0.00708 0.03874 -0.00349 0.00455 -0.00661 R26 R27 R28 A1 A2 1 0.00010 0.06796 -0.00606 0.06684 0.01989 A3 A4 A5 A6 A7 1 -0.00057 0.02150 0.04627 0.02925 -0.00448 A8 A9 A10 A11 A12 1 -0.08166 -0.01443 -0.02932 0.04376 -0.03393 A13 A14 A15 A16 A17 1 -0.00707 -0.02762 0.11500 0.03463 -0.03637 A18 A19 A20 A21 A22 1 -0.00775 -0.03191 0.01805 0.01984 -0.02893 A23 A24 A25 A26 A27 1 0.00648 0.02919 0.03696 0.01770 0.00281 A28 A29 A30 A31 A32 1 0.06392 -0.05836 0.04498 0.01429 -0.04810 A33 A34 A35 A36 A37 1 -0.01950 0.23200 0.18890 0.06105 0.00555 A38 A39 A40 A41 A42 1 -0.00338 -0.00630 -0.00890 0.00917 0.07969 A43 A44 A45 A46 A47 1 -0.05545 -0.02123 -0.02630 0.27960 0.24425 A48 D1 D2 D3 D4 1 0.22701 0.00122 0.12706 0.08154 -0.16779 D5 D6 D7 D8 D9 1 -0.04196 -0.08748 0.05564 0.07371 0.07314 D10 D11 D12 D13 D14 1 -0.12505 -0.10698 -0.10754 0.01008 -0.00232 D15 D16 D17 D18 D19 1 0.13573 0.12334 -0.06212 -0.01377 -0.02382 D20 D21 D22 D23 D24 1 0.02453 0.04847 0.03871 -0.03187 -0.02121 D25 D26 D27 D28 D29 1 -0.07526 -0.06092 0.03543 -0.06944 -0.03559 D30 D31 D32 D33 D34 1 0.01822 -0.02931 0.05980 0.01228 -0.15405 D35 D36 D37 D38 D39 1 0.02104 -0.11754 0.05755 0.14572 -0.01733 D40 D41 D42 D43 D44 1 0.10389 -0.05916 -0.11312 -0.09530 -0.13220 D45 D46 D47 D48 D49 1 0.04565 0.06347 0.02657 -0.15705 -0.06875 D50 D51 D52 D53 D54 1 -0.12843 -0.04014 -0.08830 0.00000 -0.01037 D55 D56 D57 D58 D59 1 0.08287 0.05753 -0.09006 0.00318 -0.02216 D60 D61 D62 D63 D64 1 -0.06888 0.02436 -0.00098 0.14937 0.10422 D65 D66 D67 D68 D69 1 0.11878 -0.01893 -0.06408 -0.04952 0.07461 D70 D71 D72 D73 D74 1 0.06323 -0.01979 0.11723 0.10585 0.02283 D75 D76 D77 1 0.08052 0.06914 -0.01388 RFO step: Lambda0=1.177352819D-06 Lambda=-3.94753783D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.01969848 RMS(Int)= 0.00054166 Iteration 2 RMS(Cart)= 0.00067752 RMS(Int)= 0.00018708 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66512 0.00031 0.00000 0.00100 0.00107 2.66619 R2 2.06448 0.00007 0.00000 0.00043 0.00043 2.06491 R3 2.81211 -0.00001 0.00000 -0.00064 -0.00066 2.81144 R4 2.06488 0.00000 0.00000 -0.00069 -0.00069 2.06420 R5 2.81119 0.00031 0.00000 0.00525 0.00533 2.81652 R6 5.48074 -0.00010 0.00000 -0.07467 -0.07469 5.40605 R7 2.30516 0.00132 0.00000 0.00218 0.00190 2.30706 R8 2.66411 0.00007 0.00000 -0.00108 -0.00129 2.66282 R9 4.58824 -0.00015 0.00000 -0.09508 -0.09498 4.49326 R10 5.05267 0.00032 0.00000 -0.06108 -0.06087 4.99179 R11 2.30678 -0.00038 0.00000 -0.00056 -0.00044 2.30635 R12 2.66402 -0.00013 0.00000 -0.00127 -0.00159 2.66243 R13 4.56245 -0.00022 0.00000 0.03260 0.03230 4.59476 R14 5.13832 -0.00018 0.00000 -0.02088 -0.02084 5.11748 R15 2.63912 -0.00016 0.00000 -0.00182 -0.00186 2.63726 R16 2.07762 0.00001 0.00000 0.00011 0.00011 2.07773 R17 2.63542 0.00013 0.00000 0.00067 0.00066 2.63608 R18 2.07782 0.00001 0.00000 -0.00017 -0.00017 2.07765 R19 2.63496 0.00034 0.00000 0.00124 0.00121 2.63617 R20 2.81518 0.00008 0.00000 0.00110 0.00111 2.81629 R21 2.08299 0.00003 0.00000 -0.00045 -0.00045 2.08254 R22 2.12330 0.00012 0.00000 0.00192 0.00192 2.12522 R23 2.12795 -0.00005 0.00000 -0.00023 -0.00023 2.12772 R24 2.87760 -0.00030 0.00000 -0.00629 -0.00598 2.87162 R25 2.81535 -0.00010 0.00000 -0.00211 -0.00209 2.81326 R26 2.08279 -0.00001 0.00000 0.00065 0.00065 2.08344 R27 2.12450 -0.00016 0.00000 -0.00209 -0.00190 2.12260 R28 2.12790 0.00004 0.00000 0.00044 0.00044 2.12834 A1 2.19824 -0.00001 0.00000 -0.00137 -0.00131 2.19693 A2 1.86729 0.00006 0.00000 0.00092 0.00096 1.86825 A3 2.10096 -0.00005 0.00000 -0.00092 -0.00097 2.09999 A4 2.19620 0.00014 0.00000 0.00355 0.00355 2.19975 A5 1.86724 -0.00019 0.00000 -0.00219 -0.00240 1.86484 A6 1.74063 -0.00002 0.00000 -0.01829 -0.01832 1.72232 A7 2.10290 0.00002 0.00000 0.00053 0.00077 2.10367 A8 2.21343 -0.00006 0.00000 0.01914 0.01913 2.23256 A9 2.35367 0.00004 0.00000 0.00086 0.00108 2.35475 A10 1.90359 0.00000 0.00000 0.00010 0.00018 1.90377 A11 2.02593 -0.00004 0.00000 -0.00096 -0.00129 2.02464 A12 1.56924 0.00007 0.00000 -0.02394 -0.02392 1.54532 A13 2.35366 -0.00003 0.00000 -0.00039 -0.00047 2.35319 A14 1.90312 0.00005 0.00000 0.00089 0.00089 1.90401 A15 1.60543 -0.00005 0.00000 0.00229 0.00219 1.60762 A16 2.02640 -0.00002 0.00000 -0.00050 -0.00041 2.02599 A17 1.51379 -0.00006 0.00000 0.02858 0.02819 1.54198 A18 1.88337 0.00007 0.00000 0.00046 0.00051 1.88387 A19 2.10150 0.00000 0.00000 0.00037 0.00037 2.10187 A20 2.06100 -0.00002 0.00000 -0.00034 -0.00033 2.06068 A21 2.10799 0.00003 0.00000 -0.00053 -0.00054 2.10744 A22 2.10082 0.00008 0.00000 0.00235 0.00236 2.10318 A23 2.06240 -0.00011 0.00000 -0.00170 -0.00170 2.06070 A24 2.10731 0.00003 0.00000 -0.00163 -0.00164 2.10566 A25 2.09108 -0.00006 0.00000 -0.00513 -0.00514 2.08594 A26 2.10168 0.00005 0.00000 0.00253 0.00249 2.10417 A27 2.02200 -0.00002 0.00000 0.00069 0.00073 2.02273 A28 1.92510 -0.00012 0.00000 -0.00238 -0.00258 1.92252 A29 1.87504 -0.00001 0.00000 -0.00057 -0.00046 1.87458 A30 1.98117 0.00010 0.00000 0.00304 0.00282 1.98399 A31 1.85406 0.00004 0.00000 -0.00062 -0.00076 1.85330 A32 1.91731 0.00007 0.00000 0.00218 0.00263 1.91993 A33 1.90628 -0.00007 0.00000 -0.00197 -0.00198 1.90430 A34 1.87567 -0.00016 0.00000 -0.01733 -0.01719 1.85848 A35 2.19196 -0.00015 0.00000 -0.00126 -0.00146 2.19050 A36 2.08633 0.00013 0.00000 0.00566 0.00565 2.09198 A37 2.10402 -0.00011 0.00000 -0.00512 -0.00515 2.09887 A38 2.02246 -0.00003 0.00000 -0.00139 -0.00134 2.02112 A39 1.98096 -0.00007 0.00000 -0.00224 -0.00246 1.97850 A40 1.92006 0.00011 0.00000 -0.00594 -0.00538 1.91469 A41 1.90358 0.00005 0.00000 0.01113 0.01101 1.91458 A42 1.92403 -0.00003 0.00000 -0.00295 -0.00326 1.92077 A43 1.87252 0.00005 0.00000 0.00213 0.00226 1.87478 A44 1.85793 -0.00012 0.00000 -0.00164 -0.00176 1.85617 A45 0.92776 0.00031 0.00000 0.01478 0.01499 0.94275 A46 1.31632 -0.00023 0.00000 0.02306 0.02345 1.33977 A47 1.85195 -0.00016 0.00000 0.03422 0.03439 1.88634 A48 2.19502 0.00008 0.00000 0.02330 0.02270 2.21772 D1 0.01099 0.00003 0.00000 -0.01229 -0.01231 -0.00132 D2 2.64703 -0.00001 0.00000 -0.00869 -0.00857 2.63845 D3 -2.62287 -0.00004 0.00000 -0.02478 -0.02473 -2.64760 D4 -2.62461 0.00004 0.00000 -0.00942 -0.00952 -2.63413 D5 0.01142 -0.00001 0.00000 -0.00582 -0.00578 0.00564 D6 1.02471 -0.00004 0.00000 -0.02192 -0.02194 1.00277 D7 3.12013 -0.00002 0.00000 0.01047 0.01058 3.13071 D8 -0.01756 -0.00002 0.00000 0.00944 0.00940 -0.00816 D9 -1.53999 0.00006 0.00000 -0.02161 -0.02121 -1.56120 D10 0.45067 -0.00003 0.00000 0.01335 0.01335 0.46402 D11 -2.68702 -0.00003 0.00000 0.01231 0.01217 -2.67485 D12 2.07374 0.00005 0.00000 -0.01873 -0.01844 2.05530 D13 3.13875 -0.00004 0.00000 -0.00735 -0.00743 3.13132 D14 -0.00174 0.00004 0.00000 0.00038 0.00036 -0.00139 D15 -0.47592 -0.00003 0.00000 -0.00287 -0.00290 -0.47882 D16 2.66678 0.00004 0.00000 0.00486 0.00489 2.67166 D17 -2.23118 0.00011 0.00000 -0.00940 -0.00931 -2.24050 D18 1.22945 0.00005 0.00000 0.03180 0.03130 1.26075 D19 1.42525 -0.00005 0.00000 -0.01544 -0.01528 1.40997 D20 -1.39730 -0.00011 0.00000 0.02575 0.02533 -1.37197 D21 -0.00928 -0.00005 0.00000 0.00556 0.00555 -0.00373 D22 3.13318 0.00001 0.00000 0.01166 0.01169 -3.13832 D23 -1.62400 -0.00001 0.00000 0.01199 0.01215 -1.61185 D24 1.80617 -0.00014 0.00000 0.03841 0.03877 1.84494 D25 0.01643 0.00005 0.00000 -0.00918 -0.00916 0.00727 D26 -3.12208 0.00005 0.00000 -0.01000 -0.01009 -3.13217 D27 1.60422 -0.00003 0.00000 0.00303 0.00285 1.60707 D28 0.03816 0.00012 0.00000 0.03959 0.03936 0.07752 D29 -1.86364 0.00007 0.00000 0.03832 0.03790 -1.82574 D30 0.00462 -0.00001 0.00000 -0.01186 -0.01186 -0.00724 D31 -2.96792 0.00000 0.00000 -0.00522 -0.00530 -2.97322 D32 2.97704 0.00004 0.00000 -0.01528 -0.01519 2.96185 D33 0.00450 0.00005 0.00000 -0.00864 -0.00863 -0.00413 D34 0.60262 0.00004 0.00000 0.00003 -0.00010 0.60252 D35 -2.94925 -0.00002 0.00000 -0.00261 -0.00274 -2.95200 D36 -2.70881 0.00008 0.00000 -0.00331 -0.00335 -2.71215 D37 0.02251 0.00003 0.00000 -0.00596 -0.00599 0.01651 D38 -0.59768 -0.00003 0.00000 -0.00256 -0.00241 -0.60009 D39 2.94884 0.00005 0.00000 0.00270 0.00283 2.95167 D40 2.71362 -0.00003 0.00000 0.00371 0.00376 2.71738 D41 -0.02305 0.00005 0.00000 0.00896 0.00900 -0.01404 D42 2.71716 0.00014 0.00000 0.03048 0.03069 2.74785 D43 -1.55240 0.00011 0.00000 0.02818 0.02819 -1.52421 D44 0.55699 0.00007 0.00000 0.02721 0.02715 0.58414 D45 -0.81153 0.00008 0.00000 0.02595 0.02616 -0.78537 D46 1.20209 0.00005 0.00000 0.02365 0.02367 1.22576 D47 -2.97170 0.00001 0.00000 0.02268 0.02262 -2.94908 D48 -0.71541 0.00003 0.00000 -0.03494 -0.03475 -0.75016 D49 -0.33030 -0.00011 0.00000 -0.05014 -0.05035 -0.38065 D50 -2.74219 0.00008 0.00000 -0.03272 -0.03249 -2.77468 D51 -2.35708 -0.00006 0.00000 -0.04792 -0.04809 -2.40517 D52 1.48128 0.00011 0.00000 -0.03117 -0.03109 1.45019 D53 1.86639 -0.00002 0.00000 -0.04638 -0.04669 1.81970 D54 0.02292 -0.00005 0.00000 -0.03565 -0.03567 -0.01274 D55 2.18789 -0.00005 0.00000 -0.04574 -0.04581 2.14208 D56 -2.06357 -0.00010 0.00000 -0.04464 -0.04464 -2.10822 D57 -2.14149 -0.00001 0.00000 -0.03641 -0.03637 -2.17786 D58 0.02348 -0.00002 0.00000 -0.04651 -0.04652 -0.02304 D59 2.05520 -0.00006 0.00000 -0.04541 -0.04535 2.00985 D60 2.11464 -0.00005 0.00000 -0.03577 -0.03581 2.07883 D61 -2.00358 -0.00005 0.00000 -0.04586 -0.04595 -2.04953 D62 0.02814 -0.00010 0.00000 -0.04477 -0.04479 -0.01664 D63 -0.59141 -0.00004 0.00000 0.02404 0.02417 -0.56724 D64 -2.75422 -0.00011 0.00000 0.03578 0.03550 -2.71872 D65 1.51271 0.00001 0.00000 0.03807 0.03802 1.55074 D66 2.94190 0.00003 0.00000 0.02753 0.02767 2.96957 D67 0.77909 -0.00004 0.00000 0.03927 0.03900 0.81809 D68 -1.23716 0.00008 0.00000 0.04156 0.04152 -1.19564 D69 -1.48841 -0.00005 0.00000 -0.00762 -0.00725 -1.49566 D70 -1.43677 0.00004 0.00000 -0.02790 -0.02785 -1.46461 D71 -1.80293 -0.00009 0.00000 -0.05725 -0.05769 -1.86062 D72 0.70922 -0.00008 0.00000 -0.01688 -0.01652 0.69270 D73 0.76087 0.00001 0.00000 -0.03716 -0.03712 0.72375 D74 0.39470 -0.00012 0.00000 -0.06652 -0.06696 0.32774 D75 2.73463 -0.00010 0.00000 -0.01677 -0.01647 2.71815 D76 2.78628 -0.00002 0.00000 -0.03705 -0.03707 2.74920 D77 2.42011 -0.00014 0.00000 -0.06640 -0.06691 2.35320 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.106155 0.001800 NO RMS Displacement 0.019675 0.001200 NO Predicted change in Energy=-7.389851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606184 -3.457620 -0.438820 2 6 0 -0.759443 -3.104176 -0.465992 3 1 0 1.108833 -4.010310 0.358598 4 1 0 -1.498562 -3.335536 0.304301 5 6 0 -0.865300 -1.850237 -1.264640 6 8 0 -1.783287 -1.123777 -1.611062 7 6 0 1.340591 -2.420060 -1.211815 8 8 0 2.511744 -2.226794 -1.495692 9 8 0 0.420369 -1.471038 -1.699192 10 6 0 -1.389134 -5.589618 -1.071696 11 6 0 -0.039489 -5.943876 -1.047106 12 1 0 -2.105749 -6.079237 -0.396704 13 1 0 0.323433 -6.711168 -0.348301 14 6 0 0.858679 -5.158071 -1.769488 15 6 0 0.424949 -4.540142 -3.054431 16 1 0 1.945508 -5.286486 -1.639914 17 1 0 1.068062 -3.648721 -3.292206 18 1 0 0.615838 -5.291618 -3.870882 19 6 0 -1.759826 -4.467660 -1.813106 20 6 0 -1.041833 -4.143604 -3.076329 21 1 0 -1.134363 -3.047072 -3.301501 22 1 0 -2.775392 -4.049322 -1.717489 23 1 0 -1.568857 -4.684450 -3.911921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410885 0.000000 3 H 1.092702 2.234162 0.000000 4 H 2.235417 1.092326 2.693840 0.000000 5 C 2.330434 1.490438 3.346344 2.251380 0.000000 6 O 3.539851 2.506277 4.536077 2.939654 1.220841 7 C 1.487752 2.331182 2.246954 3.346266 2.278913 8 O 2.502612 3.539879 2.930440 4.533413 3.405819 9 O 2.359994 2.362176 3.340117 3.342549 1.409103 10 C 2.987849 2.634541 3.283259 2.643147 3.780820 11 C 2.639768 2.986624 2.652041 3.280035 4.181765 12 H 3.772165 3.266241 3.896726 2.896201 4.491822 13 H 3.267066 3.767873 2.900206 3.891073 5.087378 14 C 2.173928 2.921626 2.430778 3.630264 3.764138 15 C 2.836569 3.188228 3.520964 4.053647 3.479034 16 H 2.565379 3.668423 2.514498 4.409965 4.455252 17 H 2.896836 3.409367 3.668893 4.429504 3.329182 18 H 3.891361 4.274292 4.446717 5.072385 4.563919 19 C 2.916649 2.162075 3.626936 2.415238 2.819910 20 C 3.184806 2.823829 4.054856 3.505743 2.927953 21 H 3.375351 2.860757 4.399554 3.635610 2.377731 22 H 3.663354 2.554133 4.404414 2.495480 2.947795 23 H 4.277657 3.876447 5.085452 4.427306 3.941554 6 7 8 9 10 6 O 0.000000 7 C 3.405637 0.000000 8 O 4.435904 1.220466 0.000000 9 O 2.232589 1.408896 2.233032 0.000000 10 C 4.515530 4.185347 5.167708 4.542109 0.000000 11 C 5.156766 3.788011 4.530642 4.543453 1.395580 12 H 5.112263 5.092273 6.113128 5.414171 1.099490 13 H 6.103424 4.493759 5.120041 5.412326 2.171189 14 C 4.824998 2.835479 3.376384 3.713660 2.392866 15 C 4.316384 2.954383 3.483670 3.355010 2.885054 16 H 5.588640 2.960674 3.114986 4.109405 3.396263 17 H 4.163145 2.431441 2.708054 2.774798 3.838692 18 H 5.313519 3.980169 4.316147 4.399009 3.456032 19 C 3.350064 3.763881 4.834102 3.707556 1.394952 20 C 3.437458 3.481804 4.335952 3.343224 2.496023 21 H 2.641543 3.299292 4.150650 2.732850 3.391383 22 H 3.091022 4.455504 5.596839 4.106187 2.170547 23 H 4.244800 4.569783 5.341305 4.379407 2.986387 11 12 13 14 15 11 C 0.000000 12 H 2.170432 0.000000 13 H 1.099445 2.510499 0.000000 14 C 1.395002 3.394247 2.172181 0.000000 15 C 2.493095 3.979543 3.470850 1.490314 0.000000 16 H 2.173430 4.311230 2.515772 1.102034 2.206804 17 H 3.396304 4.936032 4.312729 2.154216 1.124616 18 H 2.971296 4.483000 3.809094 2.119590 1.125942 19 C 2.392807 2.173255 3.393957 2.708345 2.513838 20 C 2.891958 3.472605 3.987290 2.519707 1.519596 21 H 3.830472 4.309926 4.926678 3.282620 2.172960 22 H 3.394689 2.512658 4.308459 3.799802 3.502928 23 H 3.483143 3.819742 4.515278 3.272196 2.175173 16 17 18 19 20 16 H 0.000000 17 H 2.486414 0.000000 18 H 2.597165 1.799579 0.000000 19 C 3.798680 3.294745 3.249173 0.000000 20 C 3.506233 2.177881 2.167284 1.488711 0.000000 21 H 4.154690 2.283143 2.902651 2.150487 1.123230 22 H 4.880931 4.172811 4.204859 1.102509 2.204669 23 H 4.227910 2.900021 2.267869 2.118606 1.126270 21 22 23 21 H 0.000000 22 H 2.491300 0.000000 23 H 1.800668 2.583534 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 -0.293727 -0.713108 -1.096383 2 6 0 -0.284441 0.697713 -1.106115 3 1 0 0.060587 -1.361361 -1.901509 4 1 0 0.078526 1.332371 -1.917682 5 6 0 -1.416514 1.143093 -0.245037 6 8 0 -1.861100 2.225665 0.102575 7 6 0 -1.433135 -1.135749 -0.238170 8 8 0 -1.900499 -2.210065 0.103814 9 8 0 -2.082929 0.009862 0.262161 10 6 0 2.312665 0.682194 -0.663840 11 6 0 2.308408 -0.713332 -0.652234 12 1 0 2.925104 1.231126 -1.393544 13 1 0 2.911692 -1.279279 -1.376478 14 6 0 1.366879 -1.360232 0.148438 15 6 0 0.962980 -0.749232 1.446352 16 1 0 1.205147 -2.446479 0.056859 17 1 0 -0.046108 -1.135044 1.758843 18 1 0 1.691105 -1.105946 2.227591 19 6 0 1.371889 1.347980 0.122010 20 6 0 0.956173 0.770256 1.429556 21 1 0 -0.063841 1.147517 1.710433 22 1 0 1.221422 2.434178 0.007735 23 1 0 1.665538 1.161724 2.211883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216447 0.8816324 0.6759233 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 424.8944927957 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= 12.550461 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.383354 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.273726 Diff=-0.890D+00 RMSDP= 0.238D-02. It= 4 PL= 0.346D-02 DiagD=F ESCF= -1.409808 Diff=-0.136D+00 RMSDP= 0.294D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.371500 Diff= 0.383D-01 RMSDP= 0.118D-03. It= 6 PL= 0.697D-03 DiagD=F ESCF= -1.371858 Diff=-0.358D-03 RMSDP= 0.111D-03. It= 7 PL= 0.631D-04 DiagD=F ESCF= -1.372060 Diff=-0.202D-03 RMSDP= 0.118D-04. It= 8 PL= 0.324D-04 DiagD=F ESCF= -1.371969 Diff= 0.912D-04 RMSDP= 0.797D-05. It= 9 PL= 0.229D-04 DiagD=F ESCF= -1.371970 Diff=-0.104D-05 RMSDP= 0.120D-04. It= 10 PL= 0.935D-05 DiagD=F ESCF= -1.371971 Diff=-0.163D-05 RMSDP= 0.283D-05. It= 11 PL= 0.773D-05 DiagD=F ESCF= -1.371971 Diff= 0.565D-06 RMSDP= 0.214D-05. 3-point extrapolation. It= 12 PL= 0.555D-05 DiagD=F ESCF= -1.371971 Diff=-0.718D-07 RMSDP= 0.562D-05. It= 13 PL= 0.218D-04 DiagD=F ESCF= -1.371971 Diff=-0.305D-07 RMSDP= 0.246D-05. It= 14 PL= 0.603D-05 DiagD=F ESCF= -1.371971 Diff= 0.614D-07 RMSDP= 0.186D-05. It= 15 PL= 0.456D-05 DiagD=F ESCF= -1.371971 Diff=-0.543D-07 RMSDP= 0.546D-05. It= 16 PL= 0.433D-06 DiagD=F ESCF= -1.371971 Diff=-0.270D-06 RMSDP= 0.112D-06. It= 17 PL= 0.687D-06 DiagD=F ESCF= -1.371971 Diff= 0.197D-06 RMSDP= 0.840D-07. Energy= -0.050419993061 NIter= 18. Dipole moment= 2.071693 -0.009943 -0.704926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006681 -0.000919887 -0.000112813 2 6 -0.000130717 0.000940471 -0.001585486 3 1 -0.000034315 -0.000160731 -0.000239326 4 1 0.000081034 0.000370094 0.000333145 5 6 -0.000717123 -0.000416380 0.000715345 6 8 0.000330560 -0.000228620 0.000817154 7 6 0.000316543 -0.000512063 0.000236284 8 8 0.000250306 0.000015636 -0.000051855 9 8 -0.000270738 0.000119460 -0.000373862 10 6 -0.000052914 -0.000154077 0.000369372 11 6 0.000945324 0.000323560 0.000587594 12 1 -0.000068769 -0.000089521 -0.000118520 13 1 -0.000168743 -0.000332967 -0.000191371 14 6 -0.000516171 0.000790462 -0.000077074 15 6 0.002096482 -0.000485280 -0.000659622 16 1 -0.000024413 0.000091438 0.000119463 17 1 -0.000096053 -0.000094489 0.000235352 18 1 0.000201938 -0.000325153 0.000016261 19 6 -0.001411183 0.000151309 0.000766392 20 6 -0.000716068 0.000358879 0.000228279 21 1 -0.000637605 0.000558762 -0.001067315 22 1 -0.000031285 0.000140464 -0.000050905 23 1 0.000660592 -0.000141369 0.000103508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096482 RMS 0.000550526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001587446 RMS 0.000375664 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.21468 0.00018 0.00308 0.00526 0.00595 Eigenvalues --- 0.00948 0.01258 0.01353 0.01496 0.01726 Eigenvalues --- 0.01974 0.02213 0.02500 0.02720 0.02836 Eigenvalues --- 0.02920 0.03078 0.03188 0.03568 0.03600 Eigenvalues --- 0.03940 0.04165 0.04301 0.04754 0.04769 Eigenvalues --- 0.05527 0.06282 0.07494 0.09182 0.10394 Eigenvalues --- 0.10563 0.11050 0.11184 0.12028 0.12619 Eigenvalues --- 0.14167 0.15376 0.16335 0.18333 0.23650 Eigenvalues --- 0.25853 0.27310 0.28805 0.29480 0.31653 Eigenvalues --- 0.32785 0.33694 0.34660 0.35471 0.35877 Eigenvalues --- 0.36199 0.36500 0.37336 0.39158 0.41844 Eigenvalues --- 0.43992 0.48687 0.52083 0.69314 0.72307 Eigenvalues --- 0.79265 0.97040 1.056541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15303 -0.00985 -0.01452 -0.00370 -0.04795 R6 R7 R8 R9 R10 1 0.22207 0.03456 0.01148 0.05487 -0.04861 R11 R12 R13 R14 R15 1 -0.00534 0.01217 0.13546 -0.00985 0.16770 R16 R17 R18 R19 R20 1 0.00020 -0.13860 -0.00118 -0.13836 -0.01676 R21 R22 R23 R24 R25 1 -0.00678 0.03524 -0.00365 0.00650 -0.00659 R26 R27 R28 A1 A2 1 -0.00023 0.07161 -0.00611 0.06677 0.02113 A3 A4 A5 A6 A7 1 -0.00159 0.02162 0.04498 0.03215 -0.00511 A8 A9 A10 A11 A12 1 -0.08411 -0.01141 -0.02870 0.04019 -0.02331 A13 A14 A15 A16 A17 1 -0.00750 -0.02867 0.11640 0.03613 -0.04420 A18 A19 A20 A21 A22 1 -0.00810 -0.03223 0.01873 0.01975 -0.02964 A23 A24 A25 A26 A27 1 0.00734 0.02993 0.03932 0.01648 0.00279 A28 A29 A30 A31 A32 1 0.06439 -0.05887 0.04386 0.01413 -0.05205 A33 A34 A35 A36 A37 1 -0.01410 0.23411 0.19050 0.05941 0.00700 A38 A39 A40 A41 A42 1 -0.00281 -0.00484 -0.00699 0.00631 0.08071 A43 A44 A45 A46 A47 1 -0.05683 -0.02050 -0.02648 0.28062 0.24335 A48 D1 D2 D3 D4 1 0.22382 0.00847 0.13178 0.08876 -0.15946 D5 D6 D7 D8 D9 1 -0.03615 -0.07917 0.05055 0.07095 0.07841 D10 D11 D12 D13 D14 1 -0.12957 -0.10916 -0.10171 0.00356 -0.00954 D15 D16 D17 D18 D19 1 0.12680 0.11370 -0.05839 -0.01693 -0.02080 D20 D21 D22 D23 D24 1 0.02066 0.05395 0.04385 -0.02973 -0.02166 D25 D26 D27 D28 D29 1 -0.07690 -0.06073 0.03157 -0.07164 -0.03960 D30 D31 D32 D33 D34 1 0.02067 -0.03115 0.06326 0.01144 -0.15695 D35 D36 D37 D38 D39 1 0.01820 -0.11958 0.05558 0.14735 -0.01624 D40 D41 D42 D43 D44 1 0.10171 -0.06188 -0.12132 -0.10370 -0.13504 D45 D46 D47 D48 D49 1 0.03750 0.05512 0.02378 -0.14924 -0.06136 D50 D51 D52 D53 D54 1 -0.12000 -0.03212 -0.08414 0.00375 -0.00886 D55 D56 D57 D58 D59 1 0.08757 0.06238 -0.08554 0.01089 -0.01430 D60 D61 D62 D63 D64 1 -0.06508 0.03135 0.00616 0.15049 0.10207 D65 D66 D67 D68 D69 1 0.11577 -0.01856 -0.06698 -0.05327 0.07399 D70 D71 D72 D73 D74 1 0.06523 -0.02539 0.11931 0.11055 0.01992 D75 D76 D77 1 0.08184 0.07308 -0.01754 RFO step: Lambda0=2.173453157D-05 Lambda=-2.80271506D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.02891296 RMS(Int)= 0.00051001 Iteration 2 RMS(Cart)= 0.00052782 RMS(Int)= 0.00020113 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66619 0.00034 0.00000 -0.00022 -0.00019 2.66600 R2 2.06491 -0.00011 0.00000 -0.00038 -0.00038 2.06452 R3 2.81144 0.00013 0.00000 0.00316 0.00331 2.81476 R4 2.06420 0.00010 0.00000 0.00049 0.00049 2.06469 R5 2.81652 -0.00081 0.00000 -0.01417 -0.01433 2.80219 R6 5.40605 -0.00066 0.00000 -0.00584 -0.00591 5.40013 R7 2.30706 -0.00043 0.00000 -0.00538 -0.00495 2.30211 R8 2.66282 0.00033 0.00000 0.00272 0.00278 2.66560 R9 4.49326 0.00013 0.00000 -0.01715 -0.01725 4.47601 R10 4.99179 0.00035 0.00000 0.07284 0.07266 5.06445 R11 2.30635 0.00037 0.00000 0.00167 0.00201 2.30836 R12 2.66243 0.00064 0.00000 0.00176 0.00200 2.66443 R13 4.59476 -0.00045 0.00000 0.00024 0.00050 4.59525 R14 5.11748 -0.00024 0.00000 -0.09652 -0.09675 5.02073 R15 2.63726 0.00069 0.00000 -0.00022 -0.00015 2.63711 R16 2.07773 0.00001 0.00000 0.00024 0.00024 2.07797 R17 2.63608 0.00047 0.00000 -0.00020 -0.00014 2.63593 R18 2.07765 0.00006 0.00000 -0.00003 -0.00003 2.07762 R19 2.63617 0.00018 0.00000 0.00116 0.00117 2.63734 R20 2.81629 -0.00007 0.00000 -0.00345 -0.00349 2.81279 R21 2.08254 -0.00002 0.00000 0.00047 0.00047 2.08301 R22 2.12522 -0.00069 0.00000 -0.00550 -0.00553 2.11969 R23 2.12772 0.00024 0.00000 0.00126 0.00126 2.12899 R24 2.87162 0.00159 0.00000 0.01782 0.01752 2.88914 R25 2.81326 0.00117 0.00000 0.00307 0.00306 2.81632 R26 2.08344 0.00008 0.00000 -0.00097 -0.00097 2.08247 R27 2.12260 0.00057 0.00000 0.00627 0.00614 2.12874 R28 2.12834 -0.00032 0.00000 -0.00276 -0.00276 2.12558 A1 2.19693 0.00000 0.00000 0.00718 0.00717 2.20409 A2 1.86825 -0.00016 0.00000 -0.00510 -0.00523 1.86302 A3 2.09999 0.00005 0.00000 0.00071 0.00082 2.10081 A4 2.19975 -0.00031 0.00000 -0.01192 -0.01181 2.18794 A5 1.86484 0.00043 0.00000 0.00706 0.00717 1.87202 A6 1.72232 0.00015 0.00000 -0.01837 -0.01853 1.70379 A7 2.10367 -0.00019 0.00000 0.00948 0.00921 2.11288 A8 2.23256 0.00005 0.00000 0.02392 0.02406 2.25662 A9 2.35475 -0.00009 0.00000 -0.00294 -0.00321 2.35154 A10 1.90377 -0.00010 0.00000 -0.00039 -0.00077 1.90300 A11 2.02464 0.00019 0.00000 0.00338 0.00401 2.02865 A12 1.54532 -0.00002 0.00000 -0.06018 -0.06069 1.48463 A13 2.35319 0.00029 0.00000 -0.00145 -0.00152 2.35167 A14 1.90401 -0.00024 0.00000 -0.00030 -0.00054 1.90347 A15 1.60762 -0.00039 0.00000 0.02373 0.02352 1.63114 A16 2.02599 -0.00005 0.00000 0.00176 0.00206 2.02804 A17 1.54198 0.00047 0.00000 0.02685 0.02690 1.56888 A18 1.88387 0.00006 0.00000 -0.00126 -0.00117 1.88270 A19 2.10187 0.00002 0.00000 -0.00075 -0.00072 2.10116 A20 2.06068 0.00005 0.00000 0.00332 0.00324 2.06391 A21 2.10744 -0.00007 0.00000 -0.00224 -0.00220 2.10524 A22 2.10318 -0.00028 0.00000 -0.00235 -0.00230 2.10088 A23 2.06070 0.00022 0.00000 -0.00065 -0.00078 2.05992 A24 2.10566 0.00012 0.00000 0.00357 0.00364 2.10930 A25 2.08594 0.00031 0.00000 -0.00274 -0.00295 2.08299 A26 2.10417 -0.00017 0.00000 -0.00122 -0.00109 2.10308 A27 2.02273 -0.00015 0.00000 0.00155 0.00160 2.02433 A28 1.92252 -0.00033 0.00000 0.00919 0.00925 1.93178 A29 1.87458 0.00031 0.00000 -0.00479 -0.00490 1.86968 A30 1.98399 -0.00038 0.00000 -0.00850 -0.00874 1.97525 A31 1.85330 0.00001 0.00000 0.00892 0.00903 1.86234 A32 1.91993 0.00035 0.00000 0.00055 0.00055 1.92049 A33 1.90430 0.00006 0.00000 -0.00447 -0.00440 1.89990 A34 1.85848 -0.00105 0.00000 -0.03111 -0.03113 1.82735 A35 2.19050 -0.00076 0.00000 -0.00994 -0.01027 2.18023 A36 2.09198 -0.00039 0.00000 -0.00006 -0.00018 2.09180 A37 2.09887 0.00035 0.00000 0.00565 0.00565 2.10453 A38 2.02112 0.00007 0.00000 0.00153 0.00147 2.02259 A39 1.97850 0.00022 0.00000 0.00388 0.00359 1.98208 A40 1.91469 0.00014 0.00000 0.01656 0.01638 1.93106 A41 1.91458 -0.00039 0.00000 -0.02332 -0.02304 1.89155 A42 1.92077 -0.00052 0.00000 -0.00456 -0.00436 1.91641 A43 1.87478 0.00014 0.00000 0.01028 0.01023 1.88502 A44 1.85617 0.00041 0.00000 -0.00382 -0.00377 1.85241 A45 0.94275 -0.00022 0.00000 -0.00996 -0.00996 0.93279 A46 1.33977 -0.00119 0.00000 0.00684 0.00703 1.34680 A47 1.88634 -0.00129 0.00000 0.00498 0.00499 1.89133 A48 2.21772 -0.00131 0.00000 -0.01010 -0.00998 2.20774 D1 -0.00132 0.00005 0.00000 -0.03100 -0.03082 -0.03214 D2 2.63845 -0.00010 0.00000 -0.01782 -0.01779 2.62066 D3 -2.64760 0.00018 0.00000 -0.02747 -0.02786 -2.67547 D4 -2.63413 0.00025 0.00000 -0.03607 -0.03589 -2.67002 D5 0.00564 0.00010 0.00000 -0.02289 -0.02286 -0.01722 D6 1.00277 0.00038 0.00000 -0.03254 -0.03293 0.96984 D7 3.13071 -0.00018 0.00000 0.01278 0.01265 -3.13983 D8 -0.00816 -0.00021 0.00000 0.00650 0.00639 -0.00177 D9 -1.56120 -0.00056 0.00000 -0.03011 -0.03021 -1.59141 D10 0.46402 0.00002 0.00000 0.00565 0.00557 0.46959 D11 -2.67485 0.00000 0.00000 -0.00063 -0.00068 -2.67553 D12 2.05530 -0.00036 0.00000 -0.03724 -0.03729 2.01801 D13 3.13132 0.00011 0.00000 0.03948 0.03939 -3.11247 D14 -0.00139 0.00004 0.00000 0.03224 0.03223 0.03084 D15 -0.47882 -0.00008 0.00000 0.04442 0.04449 -0.43432 D16 2.67166 -0.00016 0.00000 0.03718 0.03733 2.70899 D17 -2.24050 -0.00042 0.00000 -0.01750 -0.01722 -2.25772 D18 1.26075 -0.00041 0.00000 0.00406 0.00417 1.26492 D19 1.40997 -0.00013 0.00000 0.00138 0.00169 1.41166 D20 -1.37197 -0.00013 0.00000 0.02294 0.02308 -1.34889 D21 -0.00373 -0.00017 0.00000 -0.02815 -0.02808 -0.03181 D22 -3.13832 -0.00023 0.00000 -0.03383 -0.03372 3.11115 D23 -1.61185 -0.00002 0.00000 -0.01494 -0.01490 -1.62675 D24 1.84494 -0.00006 0.00000 0.02232 0.02276 1.86770 D25 0.00727 0.00023 0.00000 0.01381 0.01377 0.02103 D26 -3.13217 0.00021 0.00000 0.00886 0.00882 -3.12335 D27 1.60707 -0.00002 0.00000 0.04821 0.04795 1.65502 D28 0.07752 0.00016 0.00000 0.04018 0.04017 0.11769 D29 -1.82574 0.00038 0.00000 0.04012 0.03946 -1.78629 D30 -0.00724 0.00001 0.00000 -0.00044 -0.00047 -0.00771 D31 -2.97322 -0.00030 0.00000 -0.00447 -0.00444 -2.97765 D32 2.96185 0.00004 0.00000 0.00148 0.00138 2.96323 D33 -0.00413 -0.00027 0.00000 -0.00254 -0.00258 -0.00671 D34 0.60252 -0.00010 0.00000 -0.00779 -0.00774 0.59478 D35 -2.95200 0.00002 0.00000 0.01221 0.01232 -2.93968 D36 -2.71215 -0.00006 0.00000 -0.00570 -0.00573 -2.71788 D37 0.01651 0.00006 0.00000 0.01430 0.01433 0.03085 D38 -0.60009 -0.00007 0.00000 -0.01671 -0.01682 -0.61690 D39 2.95167 -0.00002 0.00000 -0.01039 -0.01049 2.94119 D40 2.71738 -0.00034 0.00000 -0.02012 -0.02018 2.69720 D41 -0.01404 -0.00030 0.00000 -0.01380 -0.01385 -0.02789 D42 2.74785 0.00003 0.00000 0.04084 0.04067 2.78853 D43 -1.52421 0.00004 0.00000 0.05355 0.05350 -1.47071 D44 0.58414 0.00010 0.00000 0.03925 0.03927 0.62341 D45 -0.78537 -0.00003 0.00000 0.03423 0.03407 -0.75130 D46 1.22576 -0.00002 0.00000 0.04694 0.04689 1.27265 D47 -2.94908 0.00004 0.00000 0.03264 0.03266 -2.91642 D48 -0.75016 0.00069 0.00000 -0.02394 -0.02362 -0.77378 D49 -0.38065 0.00036 0.00000 -0.03609 -0.03638 -0.41704 D50 -2.77468 0.00049 0.00000 -0.02782 -0.02760 -2.80229 D51 -2.40517 0.00016 0.00000 -0.03997 -0.04037 -2.44555 D52 1.45019 0.00022 0.00000 -0.02786 -0.02781 1.42239 D53 1.81970 -0.00011 0.00000 -0.04001 -0.04058 1.77913 D54 -0.01274 -0.00015 0.00000 -0.04418 -0.04418 -0.05693 D55 2.14208 -0.00056 0.00000 -0.03486 -0.03472 2.10736 D56 -2.10822 -0.00021 0.00000 -0.04339 -0.04335 -2.15157 D57 -2.17786 0.00030 0.00000 -0.05046 -0.05034 -2.22820 D58 -0.02304 -0.00012 0.00000 -0.04114 -0.04088 -0.06392 D59 2.00985 0.00024 0.00000 -0.04967 -0.04952 1.96034 D60 2.07883 0.00004 0.00000 -0.05895 -0.05900 2.01983 D61 -2.04953 -0.00037 0.00000 -0.04963 -0.04954 -2.09907 D62 -0.01664 -0.00001 0.00000 -0.05816 -0.05817 -0.07481 D63 -0.56724 0.00027 0.00000 0.03290 0.03286 -0.53438 D64 -2.71872 0.00031 0.00000 0.01194 0.01213 -2.70659 D65 1.55074 0.00002 0.00000 0.01316 0.01323 1.56397 D66 2.96957 0.00008 0.00000 0.01279 0.01272 2.98229 D67 0.81809 0.00013 0.00000 -0.00817 -0.00801 0.81008 D68 -1.19564 -0.00016 0.00000 -0.00695 -0.00691 -1.20255 D69 -1.49566 -0.00011 0.00000 -0.00714 -0.00689 -1.50256 D70 -1.46461 -0.00013 0.00000 -0.02070 -0.02073 -1.48535 D71 -1.86062 0.00033 0.00000 -0.02337 -0.02267 -1.88328 D72 0.69270 -0.00009 0.00000 0.00623 0.00623 0.69893 D73 0.72375 -0.00010 0.00000 -0.00733 -0.00760 0.71614 D74 0.32774 0.00035 0.00000 -0.01000 -0.00954 0.31821 D75 2.71815 0.00004 0.00000 0.01394 0.01402 2.73217 D76 2.74920 0.00002 0.00000 0.00038 0.00018 2.74938 D77 2.35320 0.00048 0.00000 -0.00229 -0.00175 2.35145 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.143273 0.001800 NO RMS Displacement 0.028972 0.001200 NO Predicted change in Energy=-1.372918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607194 -3.453423 -0.440289 2 6 0 -0.759338 -3.102975 -0.450104 3 1 0 1.130455 -3.993608 0.352145 4 1 0 -1.482236 -3.354613 0.329540 5 6 0 -0.887292 -1.852911 -1.237395 6 8 0 -1.812182 -1.118108 -1.535245 7 6 0 1.319900 -2.424347 -1.247555 8 8 0 2.483857 -2.236556 -1.567050 9 8 0 0.383735 -1.484848 -1.726007 10 6 0 -1.394883 -5.586399 -1.084288 11 6 0 -0.045750 -5.940750 -1.043149 12 1 0 -2.120133 -6.080161 -0.421439 13 1 0 0.305350 -6.711776 -0.342444 14 6 0 0.861040 -5.153208 -1.753967 15 6 0 0.446140 -4.554252 -3.051904 16 1 0 1.946134 -5.275262 -1.603297 17 1 0 1.104475 -3.685214 -3.315643 18 1 0 0.609481 -5.336856 -3.845694 19 6 0 -1.760076 -4.462471 -1.825300 20 6 0 -1.021263 -4.125730 -3.075038 21 1 0 -1.109531 -3.022526 -3.285052 22 1 0 -2.772184 -4.035999 -1.734995 23 1 0 -1.529942 -4.648602 -3.931219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410786 0.000000 3 H 1.092499 2.237889 0.000000 4 H 2.228927 1.092587 2.689792 0.000000 5 C 2.330344 1.482856 3.343729 2.250411 0.000000 6 O 3.536383 2.495137 4.526571 2.930570 1.218225 7 C 1.489506 2.328024 2.248891 3.347326 2.279987 8 O 2.504440 3.537876 2.932957 4.536187 3.408886 9 O 2.361841 2.356455 3.342182 3.347109 1.410575 10 C 2.995435 2.640738 3.313255 2.643371 3.770944 11 C 2.641320 2.985611 2.668645 3.261269 4.178080 12 H 3.786610 3.273563 3.939347 2.898188 4.478316 13 H 3.273767 3.764119 2.924328 3.862328 5.082509 14 C 2.163205 2.920468 2.419290 3.614815 3.770340 15 C 2.838714 3.213837 3.517124 4.073320 3.516778 16 H 2.542528 3.656263 2.476232 4.379323 4.458102 17 H 2.927230 3.467581 3.680822 4.481934 3.412270 18 H 3.891543 4.288813 4.438196 5.073179 4.602328 19 C 2.922396 2.177354 3.649146 2.438827 2.813750 20 C 3.169506 2.829295 4.048818 3.521117 2.925848 21 H 3.350446 2.857628 4.380609 3.648899 2.368605 22 H 3.665495 2.563792 4.425894 2.527955 2.926823 23 H 4.264081 3.885994 5.084676 4.453173 3.935170 6 7 8 9 10 6 O 0.000000 7 C 3.405725 0.000000 8 O 4.439357 1.221531 0.000000 9 O 2.234488 1.409957 2.236257 0.000000 10 C 4.510335 4.170764 5.147731 4.516415 0.000000 11 C 5.159488 3.777814 4.516021 4.528335 1.395499 12 H 5.094837 5.087363 6.105935 5.393343 1.099617 13 H 6.098839 4.497842 5.125733 5.407510 2.169701 14 C 4.845202 2.813127 3.342952 3.699387 2.392763 15 C 4.382620 2.925000 3.424734 3.344120 2.885517 16 H 5.604597 2.940483 3.086130 4.101633 3.395375 17 H 4.273961 2.431703 2.656856 2.808562 3.852303 18 H 5.385208 3.967080 4.279879 4.402499 3.421273 19 C 3.357322 3.738180 4.799204 3.670426 1.394875 20 C 3.470203 3.422783 4.257802 3.281488 2.497244 21 H 2.679991 3.226662 4.059768 2.650457 3.390904 22 H 3.078245 4.424949 5.558072 4.058112 2.173503 23 H 4.276065 4.502328 5.245745 4.305166 3.000453 11 12 13 14 15 11 C 0.000000 12 H 2.170028 0.000000 13 H 1.099427 2.507618 0.000000 14 C 1.395620 3.394446 2.174931 0.000000 15 C 2.489866 3.979133 3.466397 1.488466 0.000000 16 H 2.173533 4.310357 2.519026 1.102283 2.206423 17 H 3.402160 4.950786 4.317243 2.157104 1.121691 18 H 2.940796 4.441714 3.775667 2.114788 1.126610 19 C 2.394991 2.171954 3.394734 2.711541 2.525940 20 C 2.893872 3.474032 3.989311 2.518730 1.528868 21 H 3.830638 4.309376 4.926600 3.281337 2.195598 22 H 3.397082 2.515789 4.309315 3.801162 3.515742 23 H 3.494770 3.836175 4.528166 3.272895 2.164946 16 17 18 19 20 16 H 0.000000 17 H 2.483702 0.000000 18 H 2.611280 1.803855 0.000000 19 C 3.800777 3.321281 3.234400 0.000000 20 C 3.506122 2.184195 2.172571 1.490330 0.000000 21 H 4.152133 2.311258 2.936910 2.151169 1.126479 22 H 4.880127 4.201188 4.193201 1.101996 2.206692 23 H 4.230251 2.871794 2.249031 2.126617 1.124808 21 22 23 21 H 0.000000 22 H 2.488819 0.000000 23 H 1.799555 2.596506 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 0.277390 0.688105 -1.122042 2 6 0 0.308181 -0.722134 -1.097608 3 1 0 -0.080522 1.312850 -1.943715 4 1 0 -0.052054 -1.376352 -1.895089 5 6 0 1.445955 -1.122458 -0.235012 6 8 0 1.932604 -2.186874 0.103017 7 6 0 1.389371 1.156785 -0.248850 8 8 0 1.815688 2.250917 0.087702 9 8 0 2.061337 0.036707 0.282061 10 6 0 -2.288844 -0.773719 -0.621897 11 6 0 -2.325439 0.620174 -0.677928 12 1 0 -2.892171 -1.374408 -1.317832 13 1 0 -2.952364 1.130269 -1.423251 14 6 0 -1.398391 1.331668 0.085036 15 6 0 -0.989939 0.803721 1.415438 16 1 0 -1.262186 2.414846 -0.067282 17 1 0 -0.012380 1.250756 1.735952 18 1 0 -1.762606 1.146985 2.160023 19 6 0 -1.324532 -1.377006 0.185459 20 6 0 -0.906901 -0.722311 1.457482 21 1 0 0.132625 -1.055949 1.735021 22 1 0 -1.133460 -2.460120 0.116519 23 1 0 -1.583014 -1.091812 2.276954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192326 0.8871504 0.6790183 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 425.2338886357 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= 0.970D+00 DiagD=T ESCF= 228.803791 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.150D+00 DiagD=T ESCF= 47.125409 Diff=-0.182D+03 RMSDP= 0.445D-01. It= 3 PL= 0.543D-01 DiagD=T ESCF= 8.009953 Diff=-0.391D+02 RMSDP= 0.257D-01. It= 4 PL= 0.338D-01 DiagD=F ESCF= -3.343804 Diff=-0.114D+02 RMSDP= 0.579D-02. It= 5 PL= 0.131D-01 DiagD=F ESCF= -1.196245 Diff= 0.215D+01 RMSDP= 0.245D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.313114 Diff=-0.117D+00 RMSDP= 0.332D-02. It= 7 PL= 0.358D-02 DiagD=F ESCF= -1.448231 Diff=-0.135D+00 RMSDP= 0.287D-03. It= 8 PL= 0.141D-02 DiagD=F ESCF= -1.366239 Diff= 0.820D-01 RMSDP= 0.182D-03. It= 9 PL= 0.870D-03 DiagD=F ESCF= -1.366849 Diff=-0.610D-03 RMSDP= 0.235D-03. It= 10 PL= 0.197D-03 DiagD=F ESCF= -1.367508 Diff=-0.659D-03 RMSDP= 0.347D-04. It= 11 PL= 0.934D-04 DiagD=F ESCF= -1.367160 Diff= 0.348D-03 RMSDP= 0.215D-04. It= 12 PL= 0.693D-04 DiagD=F ESCF= -1.367168 Diff=-0.767D-05 RMSDP= 0.350D-04. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.367181 Diff=-0.133D-04 RMSDP= 0.621D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.367175 Diff= 0.632D-05 RMSDP= 0.415D-05. It= 15 PL= 0.748D-05 DiagD=F ESCF= -1.367175 Diff=-0.265D-06 RMSDP= 0.821D-05. It= 16 PL= 0.179D-05 DiagD=F ESCF= -1.367176 Diff=-0.670D-06 RMSDP= 0.119D-05. It= 17 PL= 0.207D-05 DiagD=F ESCF= -1.367176 Diff= 0.360D-06 RMSDP= 0.746D-06. It= 18 PL= 0.133D-05 DiagD=F ESCF= -1.367176 Diff=-0.873D-08 RMSDP= 0.143D-05. It= 19 PL= 0.346D-06 DiagD=F ESCF= -1.367176 Diff=-0.206D-07 RMSDP= 0.235D-06. 4-point extrapolation. It= 20 PL= 0.411D-06 DiagD=F ESCF= -1.367176 Diff= 0.104D-07 RMSDP= 0.151D-06. It= 21 PL= 0.329D-06 DiagD=F ESCF= -1.367176 Diff= 0.747D-09 RMSDP= 0.611D-06. It= 22 PL= 0.161D-06 DiagD=F ESCF= -1.367176 Diff=-0.436D-08 RMSDP= 0.442D-07. Energy= -0.050243759334 NIter= 23. Dipole moment= -2.061421 -0.046641 -0.705624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327474 0.000709804 -0.001972542 2 6 0.000745633 -0.004308022 0.002784776 3 1 -0.000400938 -0.000070512 0.000100589 4 1 -0.000539883 0.000533390 -0.000365078 5 6 0.003135346 -0.001029208 0.000096668 6 8 -0.003682325 0.003638564 -0.001560915 7 6 0.001603316 0.000317309 -0.000322555 8 8 -0.002163602 0.000083754 0.000605592 9 8 0.000977901 0.000218585 0.000588567 10 6 -0.001393936 0.000646470 -0.000121721 11 6 0.000824478 0.000588574 0.000280697 12 1 0.000002859 -0.000050468 0.000017560 13 1 0.000136190 -0.000031870 -0.000092623 14 6 0.000693079 -0.000478351 0.001015310 15 6 -0.005569641 0.001110111 0.000258852 16 1 0.000053571 -0.000385198 -0.000296461 17 1 0.000470385 0.000647932 -0.000046349 18 1 0.000291495 0.000594483 -0.000034924 19 6 0.001570068 -0.000218753 -0.000372548 20 6 0.002942465 -0.000220008 -0.000191313 21 1 0.001300360 -0.001852349 -0.000497282 22 1 -0.000102577 -0.000148853 -0.000047934 23 1 -0.001221717 -0.000295386 0.000173636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569641 RMS 0.001418691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004396533 RMS 0.000690749 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 26 27 28 29 30 32 33 34 Eigenvalues --- -0.21575 -0.00242 0.00175 0.00517 0.00635 Eigenvalues --- 0.00915 0.01261 0.01441 0.01508 0.01706 Eigenvalues --- 0.02013 0.02214 0.02531 0.02715 0.02811 Eigenvalues --- 0.02931 0.03087 0.03191 0.03571 0.03617 Eigenvalues --- 0.03942 0.04175 0.04266 0.04775 0.04964 Eigenvalues --- 0.05541 0.06291 0.07522 0.09172 0.10393 Eigenvalues --- 0.10561 0.11050 0.11196 0.12044 0.12657 Eigenvalues --- 0.14221 0.15350 0.16332 0.18490 0.23643 Eigenvalues --- 0.26013 0.27321 0.28814 0.29489 0.31661 Eigenvalues --- 0.32814 0.33679 0.34661 0.35476 0.35862 Eigenvalues --- 0.36207 0.36499 0.37336 0.39145 0.41868 Eigenvalues --- 0.44029 0.48703 0.52135 0.69329 0.72293 Eigenvalues --- 0.79261 0.97030 1.057711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15326 -0.00996 -0.01249 -0.00378 -0.04674 R6 R7 R8 R9 R10 1 0.21135 0.03268 0.01258 0.04310 -0.06449 R11 R12 R13 R14 R15 1 -0.00352 0.01113 0.14087 0.00152 0.16823 R16 R17 R18 R19 R20 1 0.00016 -0.13893 -0.00115 -0.13993 -0.01687 R21 R22 R23 R24 R25 1 -0.00676 0.03200 -0.00375 0.00627 -0.00647 R26 R27 R28 A1 A2 1 -0.00012 0.07395 -0.00602 0.06650 0.02225 A3 A4 A5 A6 A7 1 -0.00292 0.02212 0.04379 0.03213 -0.00507 A8 A9 A10 A11 A12 1 -0.08456 -0.01036 -0.02768 0.03806 -0.02052 A13 A14 A15 A16 A17 1 -0.00715 -0.02955 0.12121 0.03675 -0.05262 A18 A19 A20 A21 A22 1 -0.00738 -0.03265 0.01907 0.01965 -0.02995 A23 A24 A25 A26 A27 1 0.00761 0.02976 0.04129 0.01615 0.00255 A28 A29 A30 A31 A32 1 0.06345 -0.05952 0.04541 0.01545 -0.05561 A33 A34 A35 A36 A37 1 -0.01185 0.23160 0.18787 0.05883 0.00554 A38 A39 A40 A41 A42 1 -0.00469 -0.00634 -0.00984 0.00895 0.08171 A43 A44 A45 A46 A47 1 -0.05819 -0.02009 -0.02272 0.28147 0.24534 A48 D1 D2 D3 D4 1 0.22422 0.01334 0.13737 0.09208 -0.15591 D5 D6 D7 D8 D9 1 -0.03189 -0.07717 0.04498 0.06735 0.08308 D10 D11 D12 D13 D14 1 -0.13572 -0.11334 -0.09761 -0.00405 -0.01416 D15 D16 D17 D18 D19 1 0.12186 0.11175 -0.05769 -0.01126 -0.02281 D20 D21 D22 D23 D24 1 0.02362 0.05733 0.04937 -0.02957 -0.01591 D25 D26 D27 D28 D29 1 -0.07648 -0.05884 0.03298 -0.06944 -0.03880 D30 D31 D32 D33 D34 1 0.02021 -0.03110 0.06214 0.01083 -0.15772 D35 D36 D37 D38 D39 1 0.01601 -0.12100 0.05273 0.14877 -0.01530 D40 D41 D42 D43 D44 1 0.10335 -0.06072 -0.12520 -0.10730 -0.13467 D45 D46 D47 D48 D49 1 0.03432 0.05221 0.02484 -0.14714 -0.06244 D50 D51 D52 D53 D54 1 -0.11818 -0.03348 -0.08326 0.00144 -0.00967 D55 D56 D57 D58 D59 1 0.08602 0.06160 -0.08361 0.01208 -0.01234 D60 D61 D62 D63 D64 1 -0.06397 0.03172 0.00731 0.15133 0.10554 D65 D66 D67 D68 D69 1 0.11823 -0.01590 -0.06170 -0.04901 0.07552 D70 D71 D72 D73 D74 1 0.06341 -0.03051 0.11985 0.10774 0.01382 D75 D76 D77 1 0.08153 0.06942 -0.02450 RFO step: Lambda0=8.256838128D-06 Lambda=-2.55258434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.075 Iteration 1 RMS(Cart)= 0.02141315 RMS(Int)= 0.00035045 Iteration 2 RMS(Cart)= 0.00032302 RMS(Int)= 0.00016875 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66600 -0.00043 0.00000 -0.00028 -0.00022 2.66578 R2 2.06452 -0.00008 0.00000 0.00031 0.00031 2.06484 R3 2.81476 0.00004 0.00000 -0.00263 -0.00252 2.81223 R4 2.06469 -0.00003 0.00000 -0.00127 -0.00127 2.06342 R5 2.80219 0.00250 0.00000 0.00857 0.00848 2.81067 R6 5.40013 -0.00010 0.00000 0.04832 0.04830 5.44843 R7 2.30211 0.00440 0.00000 0.00496 0.00512 2.30723 R8 2.66560 -0.00012 0.00000 -0.00063 -0.00046 2.66514 R9 4.47601 -0.00014 0.00000 0.05854 0.05863 4.53464 R10 5.06445 0.00119 0.00000 0.12777 0.12766 5.19211 R11 2.30836 -0.00213 0.00000 -0.00148 -0.00108 2.30728 R12 2.66443 -0.00097 0.00000 -0.00227 -0.00203 2.66240 R13 4.59525 -0.00069 0.00000 -0.06638 -0.06634 4.52891 R14 5.02073 0.00023 0.00000 -0.17881 -0.17904 4.84169 R15 2.63711 0.00067 0.00000 0.00178 0.00178 2.63889 R16 2.07797 0.00003 0.00000 -0.00012 -0.00012 2.07786 R17 2.63593 -0.00062 0.00000 -0.00036 -0.00035 2.63559 R18 2.07762 0.00001 0.00000 -0.00033 -0.00033 2.07729 R19 2.63734 -0.00049 0.00000 0.00084 0.00082 2.63816 R20 2.81279 0.00093 0.00000 0.00441 0.00440 2.81720 R21 2.08301 0.00005 0.00000 -0.00006 -0.00006 2.08295 R22 2.11969 0.00080 0.00000 0.00727 0.00710 2.12679 R23 2.12899 -0.00035 0.00000 0.00050 0.00050 2.12949 R24 2.88914 -0.00351 0.00000 -0.01789 -0.01821 2.87093 R25 2.81632 -0.00062 0.00000 -0.00027 -0.00027 2.81605 R26 2.08247 0.00003 0.00000 0.00041 0.00041 2.08289 R27 2.12874 -0.00124 0.00000 -0.00487 -0.00492 2.12382 R28 2.12558 0.00056 0.00000 0.00365 0.00365 2.12923 A1 2.20409 -0.00043 0.00000 -0.00680 -0.00682 2.19727 A2 1.86302 0.00038 0.00000 0.00329 0.00330 1.86632 A3 2.10081 -0.00002 0.00000 0.00449 0.00451 2.10532 A4 2.18794 0.00110 0.00000 0.02081 0.02080 2.20874 A5 1.87202 -0.00088 0.00000 -0.00457 -0.00453 1.86749 A6 1.70379 -0.00022 0.00000 -0.02501 -0.02506 1.67873 A7 2.11288 -0.00014 0.00000 -0.00788 -0.00803 2.10485 A8 2.25662 -0.00069 0.00000 -0.00145 -0.00139 2.25523 A9 2.35154 0.00061 0.00000 0.00172 0.00162 2.35315 A10 1.90300 0.00003 0.00000 -0.00023 -0.00043 1.90257 A11 2.02865 -0.00065 0.00000 -0.00149 -0.00119 2.02746 A12 1.48463 0.00077 0.00000 -0.03961 -0.03957 1.44506 A13 2.35167 0.00015 0.00000 0.00120 0.00091 2.35258 A14 1.90347 0.00058 0.00000 0.00052 0.00021 1.90368 A15 1.63114 -0.00074 0.00000 0.01680 0.01671 1.64785 A16 2.02804 -0.00073 0.00000 -0.00177 -0.00132 2.02672 A17 1.56888 -0.00038 0.00000 0.03509 0.03501 1.60389 A18 1.88270 -0.00010 0.00000 0.00066 0.00083 1.88353 A19 2.10116 0.00021 0.00000 0.00049 0.00050 2.10166 A20 2.06391 -0.00051 0.00000 -0.00161 -0.00167 2.06225 A21 2.10524 0.00032 0.00000 0.00176 0.00178 2.10702 A22 2.10088 0.00038 0.00000 0.00149 0.00150 2.10238 A23 2.05992 -0.00031 0.00000 -0.00135 -0.00143 2.05848 A24 2.10930 -0.00003 0.00000 0.00118 0.00121 2.11051 A25 2.08299 -0.00019 0.00000 -0.00124 -0.00124 2.08174 A26 2.10308 0.00008 0.00000 0.00150 0.00153 2.10461 A27 2.02433 0.00013 0.00000 -0.00148 -0.00151 2.02282 A28 1.93178 -0.00087 0.00000 -0.00705 -0.00695 1.92483 A29 1.86968 0.00017 0.00000 -0.00609 -0.00622 1.86346 A30 1.97525 0.00058 0.00000 0.00383 0.00385 1.97910 A31 1.86234 -0.00005 0.00000 -0.00244 -0.00233 1.86000 A32 1.92049 0.00048 0.00000 0.01213 0.01173 1.93222 A33 1.89990 -0.00035 0.00000 -0.00122 -0.00100 1.89890 A34 1.82735 -0.00065 0.00000 -0.00354 -0.00378 1.82356 A35 2.18023 -0.00073 0.00000 0.01994 0.01988 2.20011 A36 2.09180 0.00065 0.00000 0.00246 0.00246 2.09425 A37 2.10453 -0.00036 0.00000 -0.00053 -0.00050 2.10402 A38 2.02259 -0.00026 0.00000 -0.00029 -0.00032 2.02226 A39 1.98208 0.00004 0.00000 0.00045 0.00043 1.98251 A40 1.93106 -0.00008 0.00000 -0.00355 -0.00398 1.92709 A41 1.89155 0.00029 0.00000 0.00733 0.00753 1.89908 A42 1.91641 -0.00015 0.00000 0.01280 0.01305 1.92946 A43 1.88502 -0.00013 0.00000 -0.00862 -0.00870 1.87631 A44 1.85241 0.00004 0.00000 -0.00940 -0.00928 1.84313 A45 0.93279 0.00140 0.00000 -0.01294 -0.01281 0.91997 A46 1.34680 -0.00125 0.00000 -0.01122 -0.01122 1.33558 A47 1.89133 -0.00069 0.00000 -0.01425 -0.01442 1.87691 A48 2.20774 0.00016 0.00000 -0.02880 -0.02867 2.17907 D1 -0.03214 0.00022 0.00000 -0.03169 -0.03181 -0.06395 D2 2.62066 0.00024 0.00000 -0.01819 -0.01812 2.60254 D3 -2.67547 0.00024 0.00000 -0.01848 -0.01849 -2.69395 D4 -2.67002 0.00033 0.00000 -0.03559 -0.03573 -2.70575 D5 -0.01722 0.00034 0.00000 -0.02210 -0.02203 -0.03925 D6 0.96984 0.00035 0.00000 -0.02238 -0.02240 0.94744 D7 -3.13983 -0.00010 0.00000 0.04042 0.04039 -3.09943 D8 -0.00177 -0.00030 0.00000 0.02053 0.02052 0.01876 D9 -1.59141 0.00031 0.00000 -0.02253 -0.02248 -1.61389 D10 0.46959 0.00015 0.00000 0.04069 0.04064 0.51023 D11 -2.67553 -0.00005 0.00000 0.02080 0.02077 -2.65476 D12 2.01801 0.00056 0.00000 -0.02226 -0.02224 1.99578 D13 -3.11247 -0.00069 0.00000 0.02223 0.02224 -3.09023 D14 0.03084 -0.00027 0.00000 0.01681 0.01673 0.04757 D15 -0.43432 -0.00024 0.00000 0.04466 0.04462 -0.38970 D16 2.70899 0.00018 0.00000 0.03924 0.03911 2.74810 D17 -2.25772 0.00088 0.00000 -0.00264 -0.00243 -2.26014 D18 1.26492 0.00068 0.00000 0.01621 0.01641 1.28133 D19 1.41166 0.00012 0.00000 0.00222 0.00220 1.41386 D20 -1.34889 -0.00008 0.00000 0.02106 0.02103 -1.32786 D21 -0.03181 0.00007 0.00000 -0.00388 -0.00388 -0.03569 D22 3.11115 0.00040 0.00000 -0.00818 -0.00824 3.10290 D23 -1.62675 0.00044 0.00000 0.01268 0.01268 -1.61407 D24 1.86770 -0.00014 0.00000 0.02701 0.02718 1.89488 D25 0.02103 0.00015 0.00000 -0.00995 -0.00991 0.01112 D26 -3.12335 -0.00001 0.00000 -0.02568 -0.02561 3.13422 D27 1.65502 -0.00075 0.00000 0.01998 0.01998 1.67500 D28 0.11769 0.00041 0.00000 0.03677 0.03670 0.15439 D29 -1.78629 -0.00013 0.00000 0.03371 0.03307 -1.75322 D30 -0.00771 0.00020 0.00000 0.00105 0.00105 -0.00666 D31 -2.97765 -0.00005 0.00000 -0.00763 -0.00755 -2.98520 D32 2.96323 0.00037 0.00000 0.00541 0.00535 2.96858 D33 -0.00671 0.00011 0.00000 -0.00326 -0.00325 -0.00996 D34 0.59478 -0.00009 0.00000 -0.00054 -0.00043 0.59435 D35 -2.93968 -0.00008 0.00000 0.00422 0.00431 -2.93537 D36 -2.71788 0.00007 0.00000 0.00370 0.00375 -2.71413 D37 0.03085 0.00008 0.00000 0.00846 0.00849 0.03934 D38 -0.61690 0.00056 0.00000 0.00580 0.00569 -0.61122 D39 2.94119 0.00050 0.00000 0.00948 0.00937 2.95056 D40 2.69720 0.00026 0.00000 -0.00295 -0.00298 2.69422 D41 -0.02789 0.00020 0.00000 0.00073 0.00070 -0.02719 D42 2.78853 0.00014 0.00000 0.01359 0.01329 2.80182 D43 -1.47071 -0.00028 0.00000 0.00349 0.00344 -1.46727 D44 0.62341 -0.00025 0.00000 0.00019 0.00033 0.62374 D45 -0.75130 0.00019 0.00000 0.01076 0.01049 -0.74081 D46 1.27265 -0.00023 0.00000 0.00067 0.00063 1.27328 D47 -2.91642 -0.00020 0.00000 -0.00264 -0.00248 -2.91890 D48 -0.77378 0.00039 0.00000 -0.02736 -0.02705 -0.80083 D49 -0.41704 -0.00042 0.00000 -0.02720 -0.02772 -0.44476 D50 -2.80229 0.00067 0.00000 -0.01506 -0.01481 -2.81710 D51 -2.44555 -0.00014 0.00000 -0.01490 -0.01549 -2.46103 D52 1.42239 0.00086 0.00000 -0.01867 -0.01856 1.40383 D53 1.77913 0.00005 0.00000 -0.01851 -0.01923 1.75990 D54 -0.05693 0.00004 0.00000 -0.00437 -0.00437 -0.06130 D55 2.10736 -0.00019 0.00000 0.01013 0.01012 2.11748 D56 -2.15157 -0.00002 0.00000 0.00112 0.00111 -2.15046 D57 -2.22820 0.00038 0.00000 -0.00725 -0.00719 -2.23540 D58 -0.06392 0.00015 0.00000 0.00725 0.00731 -0.05661 D59 1.96034 0.00032 0.00000 -0.00176 -0.00171 1.95862 D60 2.01983 0.00038 0.00000 -0.01045 -0.01045 2.00938 D61 -2.09907 0.00015 0.00000 0.00405 0.00405 -2.09502 D62 -0.07481 0.00032 0.00000 -0.00496 -0.00497 -0.07978 D63 -0.53438 -0.00011 0.00000 0.00383 0.00371 -0.53067 D64 -2.70659 0.00008 0.00000 -0.00176 -0.00158 -2.70817 D65 1.56397 0.00019 0.00000 0.00737 0.00742 1.57139 D66 2.98229 -0.00009 0.00000 -0.00063 -0.00074 2.98155 D67 0.81008 0.00010 0.00000 -0.00622 -0.00603 0.80404 D68 -1.20255 0.00021 0.00000 0.00292 0.00297 -1.19957 D69 -1.50256 -0.00013 0.00000 -0.00675 -0.00661 -1.50917 D70 -1.48535 0.00001 0.00000 -0.02168 -0.02148 -1.50683 D71 -1.88328 -0.00040 0.00000 -0.01321 -0.01289 -1.89618 D72 0.69893 -0.00025 0.00000 0.00060 0.00063 0.69956 D73 0.71614 -0.00010 0.00000 -0.01432 -0.01424 0.70190 D74 0.31821 -0.00051 0.00000 -0.00586 -0.00565 0.31255 D75 2.73217 -0.00046 0.00000 -0.00823 -0.00821 2.72397 D76 2.74938 -0.00031 0.00000 -0.02316 -0.02308 2.72630 D77 2.35145 -0.00072 0.00000 -0.01469 -0.01449 2.33696 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.149989 0.001800 NO RMS Displacement 0.021386 0.001200 NO Predicted change in Energy=-2.972009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610526 -3.448993 -0.444693 2 6 0 -0.758522 -3.109018 -0.433640 3 1 0 1.145483 -3.978684 0.347245 4 1 0 -1.487773 -3.372383 0.335197 5 6 0 -0.900024 -1.849266 -1.211579 6 8 0 -1.828222 -1.102618 -1.479242 7 6 0 1.303948 -2.428031 -1.276229 8 8 0 2.454847 -2.257335 -1.646420 9 8 0 0.360403 -1.484676 -1.728722 10 6 0 -1.399746 -5.583222 -1.089242 11 6 0 -0.050767 -5.940127 -1.035173 12 1 0 -2.133162 -6.078317 -0.436554 13 1 0 0.292971 -6.715071 -0.335411 14 6 0 0.862453 -5.154961 -1.741232 15 6 0 0.453517 -4.553256 -3.042461 16 1 0 1.946734 -5.282174 -1.589227 17 1 0 1.130279 -3.693006 -3.304369 18 1 0 0.616393 -5.341851 -3.830778 19 6 0 -1.753617 -4.458406 -1.834044 20 6 0 -1.002488 -4.120844 -3.076028 21 1 0 -1.079995 -3.021740 -3.297518 22 1 0 -2.764377 -4.026722 -1.751020 23 1 0 -1.515906 -4.639893 -3.934246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410672 0.000000 3 H 1.092665 2.234129 0.000000 4 H 2.239856 1.091915 2.702181 0.000000 5 C 2.330022 1.487343 3.338930 2.248966 0.000000 6 O 3.538821 2.502635 4.522248 2.925735 1.220933 7 C 1.488171 2.329696 2.250623 3.358899 2.279614 8 O 2.503142 3.538636 2.941459 4.551306 3.407457 9 O 2.360050 2.359602 3.338573 3.352455 1.410333 10 C 3.001927 2.638686 3.334101 2.631461 3.769233 11 C 2.644187 2.979587 2.681296 3.245954 4.181807 12 H 3.800162 3.272060 3.971437 2.886903 4.472826 13 H 3.283298 3.757512 2.946287 3.846339 5.085958 14 C 2.157500 2.919459 2.413601 3.607313 3.783448 15 C 2.827091 3.218821 3.507001 4.070828 3.534935 16 H 2.540859 3.657376 2.467998 4.375677 4.475657 17 H 2.916750 3.485642 3.662803 4.494823 3.449823 18 H 3.879241 4.291442 4.426514 5.065734 4.621458 19 C 2.922051 2.184535 3.659636 2.440436 2.814906 20 C 3.158658 2.839987 4.043858 3.525926 2.940533 21 H 3.343503 2.883186 4.376389 3.672308 2.399630 22 H 3.664727 2.569265 4.437570 2.531833 2.916869 23 H 4.256399 3.895055 5.084423 4.453708 3.947129 6 7 8 9 10 6 O 0.000000 7 C 3.407113 0.000000 8 O 4.439144 1.220962 0.000000 9 O 2.235685 1.408881 2.233936 0.000000 10 C 4.517909 4.159346 5.121510 4.506123 0.000000 11 C 5.172817 3.772026 4.496074 4.527816 1.396442 12 H 5.092913 5.083638 6.092086 5.384153 1.099554 13 H 6.107981 4.503990 5.124828 5.413215 2.171321 14 C 4.871330 2.801303 3.307710 3.704485 2.392915 15 C 4.422317 2.891261 3.350449 3.339276 2.882790 16 H 5.633034 2.942325 3.067752 4.117875 3.396990 17 H 4.335196 2.396597 2.562114 2.819946 3.857555 18 H 5.429268 3.935581 4.203043 4.400224 3.411612 19 C 3.375316 3.712450 4.753008 3.650102 1.394692 20 C 3.513011 3.380021 4.179666 3.259155 2.498736 21 H 2.747544 3.181396 3.975618 2.626487 3.397044 22 H 3.082309 4.396874 5.511984 4.028243 2.173214 23 H 4.317047 4.461946 5.165037 4.282554 2.999569 11 12 13 14 15 11 C 0.000000 12 H 2.171131 0.000000 13 H 1.099254 2.510340 0.000000 14 C 1.396057 3.395361 2.175910 0.000000 15 C 2.491369 3.975861 3.468045 1.490796 0.000000 16 H 2.174830 4.313705 2.521939 1.102249 2.207466 17 H 3.404949 4.956220 4.318411 2.156952 1.125448 18 H 2.935718 4.429807 3.769340 2.112267 1.126878 19 C 2.394451 2.172820 3.395138 2.708805 2.518076 20 C 2.894936 3.475190 3.989888 2.515767 1.519229 21 H 3.833340 4.317052 4.929483 3.278072 2.182259 22 H 3.396651 2.517002 4.310284 3.798277 3.507121 23 H 3.498838 3.831960 4.531006 3.275851 2.163657 16 17 18 19 20 16 H 0.000000 17 H 2.476644 0.000000 18 H 2.607281 1.805512 0.000000 19 C 3.798832 3.326342 3.222478 0.000000 20 C 3.501025 2.187208 2.163627 1.490190 0.000000 21 H 4.145950 2.309968 2.923185 2.158594 1.123875 22 H 4.878207 4.206257 4.181454 1.102216 2.206526 23 H 4.231018 2.880214 2.247254 2.121389 1.126742 21 22 23 21 H 0.000000 22 H 2.497756 0.000000 23 H 1.792724 2.588655 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 0.260327 0.666680 -1.140794 2 6 0 0.321359 -0.741847 -1.092606 3 1 0 -0.104816 1.263751 -1.979898 4 1 0 -0.035966 -1.434761 -1.857110 5 6 0 1.479747 -1.097646 -0.230206 6 8 0 2.009839 -2.143310 0.110773 7 6 0 1.347963 1.177918 -0.263106 8 8 0 1.721961 2.286422 0.086309 9 8 0 2.056542 0.085806 0.275550 10 6 0 -2.265186 -0.857420 -0.583595 11 6 0 -2.342933 0.532211 -0.697310 12 1 0 -2.856878 -1.504246 -1.247325 13 1 0 -2.991448 0.993834 -1.455395 14 6 0 -1.434872 1.300220 0.033828 15 6 0 -1.004238 0.832516 1.382264 16 1 0 -1.334778 2.381486 -0.155377 17 1 0 -0.043564 1.336596 1.681669 18 1 0 -1.789762 1.178300 2.112496 19 6 0 -1.279073 -1.396028 0.242630 20 6 0 -0.872697 -0.677628 1.483366 21 1 0 0.174051 -0.961061 1.778457 22 1 0 -1.052846 -2.474434 0.215379 23 1 0 -1.533119 -1.044658 2.319236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203929 0.8898070 0.6811355 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 425.5268585818 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= 12.642721 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= -0.362733 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.165D-01 DiagD=F ESCF= -1.263172 Diff=-0.900D+00 RMSDP= 0.241D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.402207 Diff=-0.139D+00 RMSDP= 0.304D-03. It= 5 PL= 0.185D-02 DiagD=F ESCF= -1.363226 Diff= 0.390D-01 RMSDP= 0.127D-03. It= 6 PL= 0.825D-03 DiagD=F ESCF= -1.363626 Diff=-0.399D-03 RMSDP= 0.127D-03. It= 7 PL= 0.787D-04 DiagD=F ESCF= -1.363875 Diff=-0.249D-03 RMSDP= 0.191D-04. It= 8 PL= 0.308D-04 DiagD=F ESCF= -1.363768 Diff= 0.107D-03 RMSDP= 0.139D-04. It= 9 PL= 0.219D-04 DiagD=F ESCF= -1.363771 Diff=-0.307D-05 RMSDP= 0.225D-04. It= 10 PL= 0.957D-05 DiagD=F ESCF= -1.363777 Diff=-0.556D-05 RMSDP= 0.487D-05. It= 11 PL= 0.857D-05 DiagD=F ESCF= -1.363774 Diff= 0.212D-05 RMSDP= 0.369D-05. 3-point extrapolation. It= 12 PL= 0.623D-05 DiagD=F ESCF= -1.363775 Diff=-0.213D-06 RMSDP= 0.102D-04. It= 13 PL= 0.253D-04 DiagD=F ESCF= -1.363775 Diff=-0.808D-07 RMSDP= 0.419D-05. It= 14 PL= 0.643D-05 DiagD=F ESCF= -1.363775 Diff= 0.165D-06 RMSDP= 0.318D-05. It= 15 PL= 0.512D-05 DiagD=F ESCF= -1.363775 Diff=-0.158D-06 RMSDP= 0.105D-04. It= 16 PL= 0.914D-06 DiagD=F ESCF= -1.363776 Diff=-0.962D-06 RMSDP= 0.131D-06. It= 17 PL= 0.461D-06 DiagD=F ESCF= -1.363775 Diff= 0.748D-06 RMSDP= 0.971D-07. Energy= -0.050118788232 NIter= 18. Dipole moment= -2.054746 -0.100161 -0.706376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001463261 -0.000650514 0.000371401 2 6 0.000775237 0.000323309 -0.001009234 3 1 0.000016235 -0.000135914 -0.000094653 4 1 0.000571799 0.000215860 0.000450094 5 6 -0.000784791 -0.000080581 -0.000309154 6 8 0.000928575 -0.000655887 -0.000100459 7 6 0.000742503 0.000340429 -0.000136754 8 8 -0.000096301 0.000809614 0.001048781 9 8 -0.000155955 0.000996309 0.000502737 10 6 -0.000573118 0.000819259 -0.000594679 11 6 0.000791596 0.000796958 -0.000701653 12 1 0.000048181 0.000160752 0.000106708 13 1 0.000115236 0.000154501 0.000067419 14 6 -0.000339686 -0.000786042 0.000336789 15 6 0.002011943 -0.001504271 0.000476339 16 1 -0.000049729 -0.000335809 -0.000196861 17 1 -0.001448540 -0.000830577 -0.000255545 18 1 0.000668045 0.000592224 -0.000442232 19 6 0.000585222 0.000303286 0.000488982 20 6 -0.002200390 -0.000155409 -0.001024278 21 1 0.000396033 0.000309613 0.000735777 22 1 -0.000022470 -0.000262865 -0.000101271 23 1 -0.000516364 -0.000424244 0.000381743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200390 RMS 0.000695730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001748631 RMS 0.000334268 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 33 34 35 Eigenvalues --- -0.21550 -0.00015 0.00249 0.00515 0.00680 Eigenvalues --- 0.00920 0.01264 0.01439 0.01506 0.01718 Eigenvalues --- 0.02009 0.02213 0.02528 0.02715 0.02815 Eigenvalues --- 0.02941 0.03088 0.03190 0.03583 0.03634 Eigenvalues --- 0.03941 0.04183 0.04271 0.04775 0.05076 Eigenvalues --- 0.05542 0.06293 0.07531 0.09165 0.10397 Eigenvalues --- 0.10563 0.11051 0.11213 0.12048 0.12692 Eigenvalues --- 0.14235 0.15329 0.16345 0.18489 0.23680 Eigenvalues --- 0.26222 0.27280 0.28821 0.29484 0.31663 Eigenvalues --- 0.32841 0.33655 0.34660 0.35477 0.35857 Eigenvalues --- 0.36209 0.36499 0.37337 0.39123 0.41873 Eigenvalues --- 0.44036 0.48702 0.52139 0.69327 0.72274 Eigenvalues --- 0.79251 0.97111 1.058391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15319 -0.00994 -0.01209 -0.00386 -0.04638 R6 R7 R8 R9 R10 1 0.21462 0.03328 0.01332 0.04763 -0.05251 R11 R12 R13 R14 R15 1 -0.00379 0.01035 0.13675 -0.01492 0.16818 R16 R17 R18 R19 R20 1 0.00016 -0.13880 -0.00118 -0.13999 -0.01652 R21 R22 R23 R24 R25 1 -0.00673 0.03122 -0.00367 0.00543 -0.00654 R26 R27 R28 A1 A2 1 -0.00011 0.07487 -0.00566 0.06539 0.02278 A3 A4 A5 A6 A7 1 -0.00243 0.02307 0.04275 0.03144 -0.00683 A8 A9 A10 A11 A12 1 -0.08598 -0.01034 -0.02769 0.03800 -0.02227 A13 A14 A15 A16 A17 1 -0.00530 -0.03046 0.12500 0.03611 -0.05253 A18 A19 A20 A21 A22 1 -0.00702 -0.03279 0.01909 0.01965 -0.02991 A23 A24 A25 A26 A27 1 0.00690 0.03004 0.04119 0.01678 0.00245 A28 A29 A30 A31 A32 1 0.06309 -0.06034 0.04576 0.01637 -0.05576 A33 A34 A35 A36 A37 1 -0.01199 0.22934 0.18619 0.05925 0.00493 A38 A39 A40 A41 A42 1 -0.00510 -0.00693 -0.00850 0.00894 0.08242 A43 A44 A45 A46 A47 1 -0.05819 -0.02167 -0.02246 0.28055 0.24454 A48 D1 D2 D3 D4 1 0.22249 0.00931 0.13597 0.09043 -0.16038 D5 D6 D7 D8 D9 1 -0.03373 -0.07926 0.04760 0.06838 0.08331 D10 D11 D12 D13 D14 1 -0.13416 -0.11338 -0.09845 -0.00193 -0.01291 D15 D16 D17 D18 D19 1 0.12429 0.11331 -0.05666 -0.00931 -0.02296 D20 D21 D22 D23 D24 1 0.02439 0.05718 0.04841 -0.02956 -0.01279 D25 D26 D27 D28 D29 1 -0.07641 -0.06041 0.03571 -0.06306 -0.03531 D30 D31 D32 D33 D34 1 0.01926 -0.03181 0.06135 0.01028 -0.15812 D35 D36 D37 D38 D39 1 0.01631 -0.12110 0.05333 0.14859 -0.01524 D40 D41 D42 D43 D44 1 0.10315 -0.06068 -0.12360 -0.10547 -0.13362 D45 D46 D47 D48 D49 1 0.03559 0.05372 0.02557 -0.15063 -0.06281 D50 D51 D52 D53 D54 1 -0.12039 -0.03256 -0.08555 0.00227 -0.01138 D55 D56 D57 D58 D59 1 0.08612 0.06048 -0.08592 0.01158 -0.01406 D60 D61 D62 D63 D64 1 -0.06673 0.03077 0.00513 0.15297 0.10428 D65 D66 D67 D68 D69 1 0.11963 -0.01490 -0.06359 -0.04824 0.07473 D70 D71 D72 D73 D74 1 0.06102 -0.02711 0.12050 0.10679 0.01866 D75 D76 D77 1 0.08071 0.06701 -0.02112 RFO step: Lambda0=5.356571656D-07 Lambda=-1.13734438D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.03128010 RMS(Int)= 0.00067421 Iteration 2 RMS(Cart)= 0.00065750 RMS(Int)= 0.00030127 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00030127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66578 -0.00107 0.00000 -0.00088 -0.00076 2.66502 R2 2.06484 0.00001 0.00000 0.00001 0.00001 2.06485 R3 2.81223 0.00052 0.00000 -0.00308 -0.00293 2.80930 R4 2.06342 -0.00012 0.00000 0.00008 0.00008 2.06350 R5 2.81067 -0.00016 0.00000 0.00598 0.00592 2.81659 R6 5.44843 -0.00024 0.00000 -0.00579 -0.00588 5.44255 R7 2.30723 -0.00091 0.00000 0.00074 0.00121 2.30844 R8 2.66514 -0.00028 0.00000 -0.00120 -0.00106 2.66409 R9 4.53464 0.00012 0.00000 0.00093 0.00087 4.53551 R10 5.19211 -0.00028 0.00000 -0.08480 -0.08491 5.10720 R11 2.30728 -0.00059 0.00000 -0.00230 -0.00159 2.30569 R12 2.66240 0.00023 0.00000 -0.00080 -0.00056 2.66184 R13 4.52891 0.00064 0.00000 0.02223 0.02220 4.55111 R14 4.84169 0.00096 0.00000 0.14092 0.14065 4.98235 R15 2.63889 0.00062 0.00000 0.00158 0.00157 2.64046 R16 2.07786 -0.00004 0.00000 -0.00015 -0.00015 2.07770 R17 2.63559 -0.00085 0.00000 -0.00082 -0.00081 2.63477 R18 2.07729 -0.00003 0.00000 0.00013 0.00013 2.07741 R19 2.63816 -0.00121 0.00000 -0.00156 -0.00158 2.63659 R20 2.81720 -0.00044 0.00000 0.00146 0.00145 2.81865 R21 2.08295 -0.00004 0.00000 0.00000 0.00000 2.08295 R22 2.12679 -0.00054 0.00000 0.00304 0.00288 2.12967 R23 2.12949 -0.00001 0.00000 -0.00048 -0.00048 2.12901 R24 2.87093 0.00175 0.00000 -0.00710 -0.00745 2.86348 R25 2.81605 -0.00060 0.00000 -0.00033 -0.00032 2.81573 R26 2.08289 -0.00009 0.00000 0.00013 0.00013 2.08301 R27 2.12382 0.00022 0.00000 -0.00253 -0.00263 2.12119 R28 2.12923 0.00014 0.00000 0.00019 0.00019 2.12943 A1 2.19727 0.00010 0.00000 -0.00460 -0.00458 2.19269 A2 1.86632 -0.00027 0.00000 0.00441 0.00438 1.87070 A3 2.10532 0.00006 0.00000 0.00102 0.00107 2.10639 A4 2.20874 -0.00048 0.00000 0.00569 0.00583 2.21457 A5 1.86749 0.00046 0.00000 -0.00444 -0.00431 1.86318 A6 1.67873 0.00032 0.00000 0.02758 0.02734 1.70607 A7 2.10485 -0.00008 0.00000 -0.00553 -0.00580 2.09906 A8 2.25523 0.00009 0.00000 -0.02787 -0.02767 2.22756 A9 2.35315 0.00024 0.00000 0.00158 0.00131 2.35447 A10 1.90257 0.00004 0.00000 0.00142 0.00107 1.90364 A11 2.02746 -0.00028 0.00000 -0.00298 -0.00238 2.02507 A12 1.44506 0.00034 0.00000 0.05691 0.05639 1.50145 A13 2.35258 0.00012 0.00000 0.00211 0.00173 2.35431 A14 1.90368 0.00005 0.00000 -0.00037 -0.00071 1.90296 A15 1.64785 -0.00037 0.00000 -0.01441 -0.01470 1.63315 A16 2.02672 -0.00016 0.00000 -0.00155 -0.00087 2.02585 A17 1.60389 0.00033 0.00000 -0.04731 -0.04762 1.55628 A18 1.88353 -0.00027 0.00000 0.00003 0.00034 1.88387 A19 2.10166 -0.00011 0.00000 -0.00006 -0.00003 2.10163 A20 2.06225 0.00026 0.00000 -0.00114 -0.00125 2.06100 A21 2.10702 -0.00017 0.00000 0.00134 0.00140 2.10842 A22 2.10238 0.00000 0.00000 -0.00074 -0.00070 2.10168 A23 2.05848 0.00023 0.00000 0.00117 0.00104 2.05952 A24 2.11051 -0.00025 0.00000 0.00000 0.00007 2.11057 A25 2.08174 -0.00013 0.00000 0.00363 0.00359 2.08533 A26 2.10461 0.00017 0.00000 -0.00089 -0.00083 2.10378 A27 2.02282 0.00000 0.00000 -0.00078 -0.00081 2.02201 A28 1.92483 0.00009 0.00000 -0.00360 -0.00346 1.92137 A29 1.86346 0.00006 0.00000 0.00187 0.00171 1.86518 A30 1.97910 -0.00003 0.00000 0.00258 0.00244 1.98154 A31 1.86000 -0.00003 0.00000 -0.00349 -0.00327 1.85673 A32 1.93222 -0.00036 0.00000 -0.00059 -0.00099 1.93123 A33 1.89890 0.00028 0.00000 0.00307 0.00342 1.90232 A34 1.82356 0.00020 0.00000 0.01651 0.01632 1.83989 A35 2.20011 -0.00002 0.00000 -0.01069 -0.01112 2.18900 A36 2.09425 -0.00017 0.00000 -0.00181 -0.00181 2.09245 A37 2.10402 0.00002 0.00000 -0.00019 -0.00016 2.10386 A38 2.02226 0.00012 0.00000 -0.00074 -0.00080 2.02147 A39 1.98251 -0.00018 0.00000 0.00108 0.00092 1.98344 A40 1.92709 -0.00006 0.00000 -0.00947 -0.00990 1.91718 A41 1.89908 0.00022 0.00000 0.00421 0.00460 1.90368 A42 1.92946 -0.00016 0.00000 0.00286 0.00317 1.93263 A43 1.87631 -0.00001 0.00000 -0.00323 -0.00338 1.87293 A44 1.84313 0.00022 0.00000 0.00513 0.00521 1.84834 A45 0.91997 -0.00011 0.00000 0.00936 0.00939 0.92936 A46 1.33558 0.00002 0.00000 -0.00464 -0.00429 1.33129 A47 1.87691 0.00002 0.00000 -0.00270 -0.00282 1.87409 A48 2.17907 -0.00007 0.00000 0.01719 0.01712 2.19619 D1 -0.06395 0.00011 0.00000 0.03628 0.03643 -0.02752 D2 2.60254 -0.00007 0.00000 0.02489 0.02503 2.62758 D3 -2.69395 0.00011 0.00000 0.03565 0.03528 -2.65867 D4 -2.70575 0.00033 0.00000 0.03379 0.03388 -2.67187 D5 -0.03925 0.00016 0.00000 0.02241 0.02248 -0.01677 D6 0.94744 0.00034 0.00000 0.03316 0.03273 0.98017 D7 -3.09943 -0.00034 0.00000 -0.02812 -0.02810 -3.12754 D8 0.01876 -0.00006 0.00000 -0.01747 -0.01756 0.00120 D9 -1.61389 -0.00029 0.00000 0.03790 0.03814 -1.57575 D10 0.51023 -0.00014 0.00000 -0.02843 -0.02848 0.48175 D11 -2.65476 0.00013 0.00000 -0.01778 -0.01794 -2.67270 D12 1.99578 -0.00010 0.00000 0.03759 0.03776 2.03354 D13 -3.09023 0.00010 0.00000 -0.02626 -0.02643 -3.11666 D14 0.04757 -0.00020 0.00000 -0.02034 -0.02041 0.02716 D15 -0.38970 -0.00020 0.00000 -0.03318 -0.03315 -0.42285 D16 2.74810 -0.00050 0.00000 -0.02726 -0.02713 2.72097 D17 -2.26014 -0.00012 0.00000 0.01713 0.01715 -2.24299 D18 1.28133 -0.00013 0.00000 -0.01877 -0.01869 1.26263 D19 1.41386 0.00013 0.00000 0.00059 0.00076 1.41462 D20 -1.32786 0.00013 0.00000 -0.03531 -0.03508 -1.36295 D21 -0.03569 0.00018 0.00000 0.00919 0.00927 -0.02642 D22 3.10290 -0.00005 0.00000 0.01388 0.01403 3.11693 D23 -1.61407 0.00018 0.00000 -0.00567 -0.00552 -1.61959 D24 1.89488 0.00026 0.00000 -0.04113 -0.04047 1.85441 D25 0.01112 -0.00007 0.00000 0.00481 0.00478 0.01590 D26 3.13422 0.00015 0.00000 0.01328 0.01313 -3.13583 D27 1.67500 -0.00034 0.00000 -0.02707 -0.02734 1.64766 D28 0.15439 -0.00029 0.00000 -0.05431 -0.05461 0.09978 D29 -1.75322 -0.00035 0.00000 -0.04862 -0.04972 -1.80293 D30 -0.00666 -0.00002 0.00000 0.00421 0.00421 -0.00245 D31 -2.98520 0.00020 0.00000 0.00130 0.00139 -2.98381 D32 2.96858 -0.00011 0.00000 0.00530 0.00519 2.97377 D33 -0.00996 0.00011 0.00000 0.00239 0.00238 -0.00758 D34 0.59435 0.00005 0.00000 0.00205 0.00220 0.59654 D35 -2.93537 0.00000 0.00000 -0.00624 -0.00610 -2.94147 D36 -2.71413 -0.00005 0.00000 0.00300 0.00305 -2.71109 D37 0.03934 -0.00009 0.00000 -0.00529 -0.00525 0.03409 D38 -0.61122 -0.00007 0.00000 0.00969 0.00953 -0.60168 D39 2.95056 -0.00018 0.00000 0.00457 0.00442 2.95498 D40 2.69422 0.00013 0.00000 0.00684 0.00678 2.70100 D41 -0.02719 0.00001 0.00000 0.00172 0.00167 -0.02552 D42 2.80182 -0.00063 0.00000 -0.02715 -0.02748 2.77435 D43 -1.46727 -0.00059 0.00000 -0.03207 -0.03216 -1.49943 D44 0.62374 -0.00021 0.00000 -0.02547 -0.02528 0.59845 D45 -0.74081 -0.00047 0.00000 -0.02235 -0.02267 -0.76348 D46 1.27328 -0.00043 0.00000 -0.02727 -0.02735 1.24593 D47 -2.91890 -0.00005 0.00000 -0.02067 -0.02047 -2.93937 D48 -0.80083 0.00009 0.00000 0.03502 0.03550 -0.76534 D49 -0.44476 0.00000 0.00000 0.04910 0.04816 -0.39661 D50 -2.81710 -0.00002 0.00000 0.03656 0.03701 -2.78009 D51 -2.46103 -0.00011 0.00000 0.05065 0.04967 -2.41136 D52 1.40383 -0.00015 0.00000 0.03526 0.03537 1.43920 D53 1.75990 -0.00024 0.00000 0.04934 0.04803 1.80793 D54 -0.06130 0.00024 0.00000 0.02829 0.02829 -0.03301 D55 2.11748 -0.00015 0.00000 0.02542 0.02539 2.14287 D56 -2.15046 0.00021 0.00000 0.02876 0.02877 -2.12170 D57 -2.23540 0.00042 0.00000 0.03159 0.03182 -2.20358 D58 -0.05661 0.00003 0.00000 0.02872 0.02891 -0.02770 D59 1.95862 0.00039 0.00000 0.03205 0.03229 1.99092 D60 2.00938 0.00050 0.00000 0.03433 0.03432 2.04370 D61 -2.09502 0.00010 0.00000 0.03146 0.03142 -2.06360 D62 -0.07978 0.00047 0.00000 0.03479 0.03480 -0.04498 D63 -0.53067 -0.00009 0.00000 -0.01897 -0.01914 -0.54981 D64 -2.70817 0.00025 0.00000 -0.00947 -0.00919 -2.71736 D65 1.57139 0.00007 0.00000 -0.01525 -0.01513 1.55626 D66 2.98155 -0.00003 0.00000 -0.01119 -0.01137 2.97018 D67 0.80404 0.00031 0.00000 -0.00168 -0.00142 0.80263 D68 -1.19957 0.00014 0.00000 -0.00746 -0.00736 -1.20694 D69 -1.50917 0.00022 0.00000 0.00540 0.00578 -1.50339 D70 -1.50683 0.00011 0.00000 0.02845 0.02854 -1.47829 D71 -1.89618 0.00028 0.00000 0.03224 0.03322 -1.86296 D72 0.69956 -0.00017 0.00000 0.00189 0.00198 0.70154 D73 0.70190 -0.00028 0.00000 0.02494 0.02474 0.72665 D74 0.31255 -0.00011 0.00000 0.02873 0.02942 0.34197 D75 2.72397 -0.00014 0.00000 0.00234 0.00247 2.72643 D76 2.72630 -0.00025 0.00000 0.02539 0.02523 2.75153 D77 2.33696 -0.00007 0.00000 0.02918 0.02990 2.36686 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.165692 0.001800 NO RMS Displacement 0.031304 0.001200 NO Predicted change in Energy=-3.565641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604306 -3.455318 -0.438136 2 6 0 -0.761175 -3.102960 -0.450842 3 1 0 1.112800 -4.003809 0.358433 4 1 0 -1.507048 -3.342801 0.309759 5 6 0 -0.872851 -1.844837 -1.242154 6 8 0 -1.789787 -1.099485 -1.551869 7 6 0 1.329200 -2.432812 -1.237538 8 8 0 2.493087 -2.257064 -1.558740 9 8 0 0.404638 -1.484539 -1.717201 10 6 0 -1.391515 -5.590209 -1.077361 11 6 0 -0.038532 -5.937245 -1.040238 12 1 0 -2.112566 -6.089319 -0.414174 13 1 0 0.318729 -6.711105 -0.345968 14 6 0 0.860305 -5.147149 -1.757513 15 6 0 0.432213 -4.536654 -3.049334 16 1 0 1.947086 -5.270601 -1.621040 17 1 0 1.090217 -3.656218 -3.298191 18 1 0 0.614968 -5.306638 -3.851208 19 6 0 -1.761798 -4.470379 -1.820891 20 6 0 -1.028877 -4.135798 -3.074304 21 1 0 -1.119925 -3.041655 -3.307827 22 1 0 -2.776095 -4.048390 -1.730594 23 1 0 -1.544426 -4.675608 -3.918456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410268 0.000000 3 H 1.092671 2.231196 0.000000 4 H 2.242727 1.091955 2.702388 0.000000 5 C 2.328538 1.490477 3.341534 2.248230 0.000000 6 O 3.538648 2.506833 4.528726 2.928834 1.221574 7 C 1.486618 2.331878 2.249885 3.356562 2.279203 8 O 2.501811 3.540225 2.938003 4.546558 3.405832 9 O 2.357932 2.362640 3.340130 3.349067 1.409774 10 C 2.991600 2.641262 3.293897 2.643538 3.784704 11 C 2.633578 2.983752 2.649532 3.272640 4.181467 12 H 3.784169 3.278101 3.917813 2.904151 4.498675 13 H 3.269587 3.767745 2.907951 3.887019 5.089556 14 C 2.160690 2.918097 2.418307 3.624037 3.764929 15 C 2.831476 3.198720 3.515679 4.058266 3.494992 16 H 2.549033 3.660971 2.493814 4.401754 4.453253 17 H 2.907987 3.441096 3.673177 4.456605 3.370761 18 H 3.882855 4.279305 4.434668 5.066878 4.583103 19 C 2.922467 2.179018 3.637369 2.424047 2.831720 20 C 3.174858 2.832132 4.048195 3.508472 2.937622 21 H 3.373309 2.880073 4.399120 3.650682 2.400088 22 H 3.667328 2.567393 4.414694 2.504272 2.952382 23 H 4.268346 3.887293 5.079758 4.433461 3.953083 6 7 8 9 10 6 O 0.000000 7 C 3.406559 0.000000 8 O 4.436557 1.220119 0.000000 9 O 2.234078 1.408585 2.232380 0.000000 10 C 4.533252 4.170984 5.141178 4.526819 0.000000 11 C 5.170356 3.767051 4.496852 4.525624 1.397274 12 H 5.128058 5.088588 6.099856 5.407235 1.099474 13 H 6.114762 4.485504 5.102659 5.404133 2.171699 14 C 4.842402 2.803188 3.325369 3.691066 2.393658 15 C 4.358189 2.917764 3.415495 3.330277 2.885244 16 H 5.600644 2.929489 3.063234 4.089335 3.397645 17 H 4.228587 2.408346 2.636544 2.772317 3.851156 18 H 5.363761 3.949719 4.252369 4.382541 3.435202 19 C 3.381728 3.747834 4.803284 3.690453 1.394262 20 C 3.480803 3.440117 4.269755 3.305431 2.496918 21 H 2.702615 3.264200 4.090078 2.697962 3.397626 22 H 3.114608 4.439217 5.568003 4.085410 2.172782 23 H 4.295298 4.524951 5.264895 4.339043 2.988595 11 12 13 14 15 11 C 0.000000 12 H 2.171796 0.000000 13 H 1.099320 2.510472 0.000000 14 C 1.395222 3.395616 2.175252 0.000000 15 C 2.493937 3.978785 3.471210 1.491565 0.000000 16 H 2.173574 4.313653 2.520398 1.102252 2.207610 17 H 3.402281 4.949278 4.317772 2.156252 1.126973 18 H 2.954028 4.457043 3.787743 2.114045 1.126622 19 C 2.393901 2.173213 3.394826 2.708775 2.515382 20 C 2.891958 3.473747 3.986486 2.515110 1.515286 21 H 3.833511 4.318196 4.930233 3.279921 2.170477 22 H 3.396854 2.517662 4.311053 3.798868 3.502958 23 H 3.484765 3.821172 4.514119 3.267224 2.163742 16 17 18 19 20 16 H 0.000000 17 H 2.480583 0.000000 18 H 2.597978 1.804321 0.000000 19 C 3.799489 3.313498 3.235820 0.000000 20 C 3.500873 2.184190 2.162561 1.490021 0.000000 21 H 4.149699 2.294016 2.904352 2.159683 1.122484 22 H 4.879984 4.190410 4.192791 1.102282 2.205894 23 H 4.221705 2.892270 2.250711 2.118761 1.126844 21 22 23 21 H 0.000000 22 H 2.498815 0.000000 23 H 1.795235 2.587886 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 0.277439 0.688758 -1.117995 2 6 0 0.300487 -0.721230 -1.101940 3 1 0 -0.088301 1.310120 -1.939015 4 1 0 -0.060141 -1.391578 -1.884849 5 6 0 1.447774 -1.122342 -0.239175 6 8 0 1.938829 -2.187474 0.102293 7 6 0 1.390484 1.156113 -0.250387 8 8 0 1.812859 2.247289 0.095480 9 8 0 2.066447 0.036443 0.272609 10 6 0 -2.298360 -0.752878 -0.631560 11 6 0 -2.317680 0.643682 -0.671833 12 1 0 -2.910735 -1.338453 -1.332232 13 1 0 -2.943582 1.170720 -1.405987 14 6 0 -1.384716 1.334301 0.102291 15 6 0 -0.969988 0.777327 1.422347 16 1 0 -1.243052 2.419698 -0.027341 17 1 0 0.022846 1.212042 1.731170 18 1 0 -1.723200 1.135817 2.179602 19 6 0 -1.342673 -1.373249 0.172037 20 6 0 -0.922888 -0.736931 1.452288 21 1 0 0.103753 -1.080478 1.748859 22 1 0 -1.163985 -2.458140 0.093876 23 1 0 -1.617965 -1.111120 2.256419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208064 0.8859860 0.6788281 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 425.2401002864 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= 12.667857 Diff= 0.833D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.363617 Diff=-0.130D+02 RMSDP= 0.524D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.267941 Diff=-0.904D+00 RMSDP= 0.243D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.408027 Diff=-0.140D+00 RMSDP= 0.304D-03. It= 5 PL= 0.182D-02 DiagD=F ESCF= -1.368773 Diff= 0.393D-01 RMSDP= 0.126D-03. It= 6 PL= 0.821D-03 DiagD=F ESCF= -1.369169 Diff=-0.396D-03 RMSDP= 0.123D-03. It= 7 PL= 0.999D-04 DiagD=F ESCF= -1.369409 Diff=-0.240D-03 RMSDP= 0.170D-04. It= 8 PL= 0.428D-04 DiagD=F ESCF= -1.369304 Diff= 0.104D-03 RMSDP= 0.123D-04. It= 9 PL= 0.249D-04 DiagD=F ESCF= -1.369307 Diff=-0.242D-05 RMSDP= 0.206D-04. It= 10 PL= 0.854D-05 DiagD=F ESCF= -1.369311 Diff=-0.460D-05 RMSDP= 0.411D-05. It= 11 PL= 0.755D-05 DiagD=F ESCF= -1.369310 Diff= 0.189D-05 RMSDP= 0.312D-05. 3-point extrapolation. It= 12 PL= 0.546D-05 DiagD=F ESCF= -1.369310 Diff=-0.152D-06 RMSDP= 0.848D-05. It= 13 PL= 0.219D-04 DiagD=F ESCF= -1.369310 Diff=-0.601D-07 RMSDP= 0.355D-05. It= 14 PL= 0.602D-05 DiagD=F ESCF= -1.369310 Diff= 0.122D-06 RMSDP= 0.270D-05. It= 15 PL= 0.450D-05 DiagD=F ESCF= -1.369310 Diff=-0.114D-06 RMSDP= 0.845D-05. It= 16 PL= 0.418D-06 DiagD=F ESCF= -1.369310 Diff=-0.637D-06 RMSDP= 0.603D-07. It= 17 PL= 0.458D-06 DiagD=F ESCF= -1.369310 Diff= 0.482D-06 RMSDP= 0.433D-07. Energy= -0.050322196891 NIter= 18. Dipole moment= -2.066457 -0.038848 -0.703440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505837 -0.001555730 0.001753027 2 6 0.000338397 0.002610471 -0.002388354 3 1 0.000387227 0.000035023 -0.000031687 4 1 0.000865627 -0.000042308 0.000672209 5 6 -0.001917029 -0.000230656 -0.000338450 6 8 0.001756770 -0.001545364 0.000813345 7 6 -0.000432988 0.000292668 -0.000082041 8 8 0.001436991 0.000455629 0.000227480 9 8 -0.000650015 0.000985759 0.000251664 10 6 0.000361283 0.000364171 -0.000301996 11 6 -0.000347017 0.000140908 -0.000886584 12 1 0.000055548 0.000180651 0.000093193 13 1 0.000127289 0.000216995 0.000100608 14 6 -0.000299849 -0.000483139 -0.000128274 15 6 0.005605608 -0.001981715 0.000832424 16 1 -0.000025745 -0.000103709 -0.000073020 17 1 -0.001678865 -0.001252417 0.000115592 18 1 0.000545079 0.000325365 -0.000395236 19 6 0.000067595 0.000654990 0.000095891 20 6 -0.003590411 0.000081132 -0.000920732 21 1 -0.000811413 0.001252035 0.000440510 22 1 0.000035142 -0.000190402 -0.000035247 23 1 -0.000323387 -0.000210356 0.000185678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605608 RMS 0.001175706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004285137 RMS 0.000561992 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.21764 -0.00610 0.00240 0.00503 0.00695 Eigenvalues --- 0.00913 0.01265 0.01445 0.01508 0.01712 Eigenvalues --- 0.02033 0.02223 0.02539 0.02730 0.02830 Eigenvalues --- 0.02940 0.03118 0.03192 0.03576 0.03667 Eigenvalues --- 0.03943 0.04190 0.04304 0.04774 0.05477 Eigenvalues --- 0.05794 0.06426 0.07514 0.09173 0.10401 Eigenvalues --- 0.10600 0.11053 0.11218 0.12083 0.12723 Eigenvalues --- 0.14231 0.15429 0.16393 0.18732 0.23827 Eigenvalues --- 0.26903 0.27335 0.28831 0.29495 0.31663 Eigenvalues --- 0.32955 0.33682 0.34662 0.35486 0.35859 Eigenvalues --- 0.36210 0.36499 0.37351 0.39152 0.41880 Eigenvalues --- 0.44058 0.48700 0.52177 0.69316 0.72308 Eigenvalues --- 0.79215 0.97176 1.059161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15349 -0.00989 -0.01361 -0.00398 -0.04662 R6 R7 R8 R9 R10 1 0.22367 0.03299 0.01193 0.05278 -0.05287 R11 R12 R13 R14 R15 1 -0.00439 0.01174 0.13013 -0.01385 0.16838 R16 R17 R18 R19 R20 1 0.00013 -0.13931 -0.00118 -0.14005 -0.01663 R21 R22 R23 R24 R25 1 -0.00665 0.03453 -0.00362 0.00446 -0.00697 R26 R27 R28 A1 A2 1 -0.00014 0.07131 -0.00526 0.06434 0.02212 A3 A4 A5 A6 A7 1 -0.00046 0.02495 0.04375 0.03083 -0.00876 A8 A9 A10 A11 A12 1 -0.08573 -0.01065 -0.02807 0.03874 -0.02305 A13 A14 A15 A16 A17 1 -0.00595 -0.02920 0.11921 0.03534 -0.04926 A18 A19 A20 A21 A22 1 -0.00761 -0.03268 0.01860 0.02003 -0.03018 A23 A24 A25 A26 A27 1 0.00738 0.02984 0.04116 0.01635 0.00210 A28 A29 A30 A31 A32 1 0.06251 -0.06059 0.04387 0.01463 -0.05291 A33 A34 A35 A36 A37 1 -0.01029 0.23239 0.18714 0.05875 0.00608 A38 A39 A40 A41 A42 1 -0.00455 -0.00437 -0.01194 0.00929 0.08400 A43 A44 A45 A46 A47 1 -0.05968 -0.02070 -0.02472 0.27707 0.24048 A48 D1 D2 D3 D4 1 0.22099 0.01189 0.13735 0.09202 -0.15957 D5 D6 D7 D8 D9 1 -0.03411 -0.07944 0.04938 0.06922 0.08215 D10 D11 D12 D13 D14 1 -0.13361 -0.11377 -0.10084 -0.00066 -0.01219 D15 D16 D17 D18 D19 1 0.12473 0.11320 -0.05755 -0.01073 -0.02448 D20 D21 D22 D23 D24 1 0.02234 0.05633 0.04730 -0.02981 -0.01646 D25 D26 D27 D28 D29 1 -0.07683 -0.06141 0.03210 -0.07258 -0.04105 D30 D31 D32 D33 D34 1 0.01979 -0.03211 0.06206 0.01016 -0.15817 D35 D36 D37 D38 D39 1 0.01571 -0.12094 0.05294 0.15028 -0.01377 D40 D41 D42 D43 D44 1 0.10388 -0.06017 -0.12594 -0.11012 -0.13767 D45 D46 D47 D48 D49 1 0.03341 0.04924 0.02169 -0.14870 -0.05948 D50 D51 D52 D53 D54 1 -0.11663 -0.02742 -0.08453 0.00469 -0.00797 D55 D56 D57 D58 D59 1 0.09031 0.06408 -0.08242 0.01586 -0.01037 D60 D61 D62 D63 D64 1 -0.06367 0.03461 0.00838 0.15152 0.10461 D65 D66 D67 D68 D69 1 0.11908 -0.01593 -0.06284 -0.04837 0.07274 D70 D71 D72 D73 D74 1 0.06031 -0.02649 0.11934 0.10691 0.02010 D75 D76 D77 1 0.07940 0.06697 -0.01983 RFO step: Lambda0=5.264276693D-06 Lambda=-6.19360912D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.01604462 RMS(Int)= 0.00051573 Iteration 2 RMS(Cart)= 0.00062030 RMS(Int)= 0.00021453 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00021453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66502 -0.00049 0.00000 0.00030 0.00023 2.66525 R2 2.06485 0.00014 0.00000 -0.00018 -0.00018 2.06467 R3 2.80930 0.00068 0.00000 0.00331 0.00321 2.81251 R4 2.06350 -0.00011 0.00000 0.00054 0.00054 2.06404 R5 2.81659 -0.00136 0.00000 -0.00651 -0.00648 2.81012 R6 5.44255 0.00018 0.00000 0.07843 0.07847 5.52102 R7 2.30844 -0.00210 0.00000 -0.00221 -0.00253 2.30591 R8 2.66409 0.00001 0.00000 0.00119 0.00093 2.66502 R9 4.53551 0.00013 0.00000 0.08661 0.08677 4.62228 R10 5.10720 -0.00048 0.00000 0.06472 0.06483 5.17203 R11 2.30569 0.00106 0.00000 0.00186 0.00159 2.30728 R12 2.66184 0.00097 0.00000 0.00131 0.00097 2.66281 R13 4.55111 0.00080 0.00000 -0.07550 -0.07566 4.47545 R14 4.98235 0.00057 0.00000 -0.06772 -0.06759 4.91476 R15 2.64046 0.00002 0.00000 -0.00245 -0.00240 2.63807 R16 2.07770 -0.00006 0.00000 0.00001 0.00001 2.07771 R17 2.63477 -0.00027 0.00000 0.00047 0.00048 2.63525 R18 2.07741 -0.00005 0.00000 0.00009 0.00009 2.07750 R19 2.63659 -0.00061 0.00000 0.00041 0.00044 2.63703 R20 2.81865 -0.00084 0.00000 -0.00190 -0.00192 2.81673 R21 2.08295 -0.00002 0.00000 0.00005 0.00005 2.08300 R22 2.12967 -0.00120 0.00000 -0.00549 -0.00538 2.12429 R23 2.12901 0.00015 0.00000 -0.00021 -0.00021 2.12879 R24 2.86348 0.00429 0.00000 0.01571 0.01610 2.87958 R25 2.81573 -0.00069 0.00000 -0.00153 -0.00155 2.81419 R26 2.08301 -0.00011 0.00000 0.00000 0.00000 2.08301 R27 2.12119 0.00096 0.00000 0.00463 0.00483 2.12601 R28 2.12943 0.00011 0.00000 0.00080 0.00080 2.13023 A1 2.19269 0.00047 0.00000 0.00586 0.00588 2.19857 A2 1.87070 -0.00057 0.00000 -0.00435 -0.00438 1.86633 A3 2.10639 0.00004 0.00000 -0.00225 -0.00223 2.10416 A4 2.21457 -0.00122 0.00000 -0.00987 -0.00990 2.20466 A5 1.86318 0.00104 0.00000 0.00501 0.00485 1.86803 A6 1.70607 0.00055 0.00000 0.01536 0.01545 1.72152 A7 2.09906 0.00003 0.00000 0.00125 0.00141 2.10046 A8 2.22756 0.00053 0.00000 -0.00783 -0.00790 2.21966 A9 2.35447 -0.00002 0.00000 -0.00130 -0.00113 2.35334 A10 1.90364 -0.00008 0.00000 -0.00076 -0.00064 1.90300 A11 2.02507 0.00010 0.00000 0.00208 0.00172 2.02680 A12 1.50145 -0.00012 0.00000 0.01608 0.01627 1.51772 A13 2.35431 -0.00006 0.00000 -0.00166 -0.00148 2.35284 A14 1.90296 -0.00026 0.00000 0.00063 0.00075 1.90371 A15 1.63315 0.00000 0.00000 0.00221 0.00214 1.63529 A16 2.02585 0.00032 0.00000 0.00097 0.00066 2.02651 A17 1.55628 0.00068 0.00000 -0.00734 -0.00747 1.54881 A18 1.88387 -0.00013 0.00000 -0.00047 -0.00054 1.88333 A19 2.10163 -0.00029 0.00000 -0.00031 -0.00031 2.10133 A20 2.06100 0.00064 0.00000 0.00107 0.00110 2.06211 A21 2.10842 -0.00036 0.00000 -0.00045 -0.00047 2.10796 A22 2.10168 -0.00010 0.00000 0.00111 0.00110 2.10278 A23 2.05952 0.00037 0.00000 0.00132 0.00137 2.06088 A24 2.11057 -0.00034 0.00000 -0.00355 -0.00359 2.10698 A25 2.08533 -0.00019 0.00000 0.00276 0.00266 2.08799 A26 2.10378 0.00026 0.00000 0.00094 0.00093 2.10472 A27 2.02201 -0.00004 0.00000 -0.00178 -0.00168 2.02032 A28 1.92137 0.00073 0.00000 0.00672 0.00651 1.92787 A29 1.86518 -0.00011 0.00000 0.00230 0.00252 1.86770 A30 1.98154 -0.00022 0.00000 0.00246 0.00218 1.98372 A31 1.85673 -0.00004 0.00000 -0.00074 -0.00104 1.85569 A32 1.93123 -0.00081 0.00000 -0.01092 -0.01016 1.92106 A33 1.90232 0.00049 0.00000 0.00041 0.00014 1.90246 A34 1.83989 0.00064 0.00000 0.02589 0.02618 1.86607 A35 2.18900 0.00056 0.00000 0.01972 0.01965 2.20865 A36 2.09245 -0.00035 0.00000 -0.00214 -0.00231 2.09014 A37 2.10386 0.00009 0.00000 -0.00210 -0.00207 2.10179 A38 2.02147 0.00021 0.00000 0.00177 0.00188 2.02335 A39 1.98344 -0.00043 0.00000 -0.00597 -0.00618 1.97726 A40 1.91718 0.00034 0.00000 0.01412 0.01494 1.93213 A41 1.90368 0.00026 0.00000 0.00405 0.00372 1.90739 A42 1.93263 -0.00017 0.00000 -0.00437 -0.00469 1.92793 A43 1.87293 0.00004 0.00000 -0.00306 -0.00284 1.87009 A44 1.84834 -0.00001 0.00000 -0.00509 -0.00536 1.84298 A45 0.92936 -0.00066 0.00000 -0.01578 -0.01557 0.91379 A46 1.33129 0.00062 0.00000 -0.02348 -0.02315 1.30814 A47 1.87409 0.00031 0.00000 -0.03441 -0.03414 1.83995 A48 2.19619 -0.00007 0.00000 -0.02560 -0.02585 2.17034 D1 -0.02752 -0.00009 0.00000 -0.00013 -0.00017 -0.02769 D2 2.62758 -0.00027 0.00000 -0.00659 -0.00658 2.62100 D3 -2.65867 -0.00019 0.00000 0.00453 0.00456 -2.65410 D4 -2.67187 0.00007 0.00000 0.00256 0.00252 -2.66935 D5 -0.01677 -0.00011 0.00000 -0.00389 -0.00389 -0.02066 D6 0.98017 -0.00003 0.00000 0.00723 0.00725 0.98742 D7 -3.12754 -0.00012 0.00000 0.01268 0.01270 -3.11484 D8 0.00120 0.00020 0.00000 0.00681 0.00677 0.00797 D9 -1.57575 -0.00051 0.00000 0.01378 0.01390 -1.56185 D10 0.48175 -0.00013 0.00000 0.01239 0.01239 0.49413 D11 -2.67270 0.00019 0.00000 0.00652 0.00646 -2.66624 D12 2.03354 -0.00052 0.00000 0.01350 0.01359 2.04712 D13 -3.11666 0.00058 0.00000 0.01319 0.01324 -3.10342 D14 0.02716 -0.00002 0.00000 -0.00025 -0.00022 0.02695 D15 -0.42285 -0.00003 0.00000 0.00343 0.00341 -0.41944 D16 2.72097 -0.00063 0.00000 -0.01002 -0.01005 2.71093 D17 -2.24299 -0.00074 0.00000 0.00438 0.00455 -2.23844 D18 1.26263 -0.00059 0.00000 -0.02678 -0.02721 1.23542 D19 1.41462 -0.00009 0.00000 0.00988 0.01010 1.42472 D20 -1.36295 0.00006 0.00000 -0.02127 -0.02167 -1.38461 D21 -0.02642 0.00016 0.00000 0.00459 0.00455 -0.02187 D22 3.11693 -0.00031 0.00000 -0.00600 -0.00608 3.11085 D23 -1.61959 -0.00018 0.00000 -0.00456 -0.00449 -1.62407 D24 1.85441 0.00019 0.00000 -0.03140 -0.03121 1.82320 D25 0.01590 -0.00022 0.00000 -0.00700 -0.00696 0.00894 D26 -3.13583 0.00003 0.00000 -0.01165 -0.01166 3.13569 D27 1.64766 0.00001 0.00000 -0.00719 -0.00728 1.64038 D28 0.09978 -0.00034 0.00000 -0.02521 -0.02505 0.07473 D29 -1.80293 -0.00013 0.00000 -0.02541 -0.02535 -1.82828 D30 -0.00245 -0.00013 0.00000 0.00176 0.00177 -0.00068 D31 -2.98381 0.00035 0.00000 0.00989 0.00981 -2.97400 D32 2.97377 -0.00026 0.00000 0.00385 0.00399 2.97776 D33 -0.00758 0.00022 0.00000 0.01198 0.01202 0.00444 D34 0.59654 0.00014 0.00000 0.00553 0.00535 0.60189 D35 -2.94147 0.00003 0.00000 -0.00124 -0.00140 -2.94287 D36 -2.71109 0.00001 0.00000 0.00764 0.00759 -2.70350 D37 0.03409 -0.00010 0.00000 0.00087 0.00084 0.03493 D38 -0.60168 -0.00042 0.00000 0.00076 0.00099 -0.60070 D39 2.95498 -0.00049 0.00000 -0.00409 -0.00391 2.95107 D40 2.70100 0.00004 0.00000 0.00849 0.00859 2.70959 D41 -0.02552 -0.00004 0.00000 0.00364 0.00369 -0.02183 D42 2.77435 -0.00074 0.00000 -0.03793 -0.03755 2.73679 D43 -1.49943 -0.00047 0.00000 -0.03415 -0.03407 -1.53350 D44 0.59845 -0.00007 0.00000 -0.03059 -0.03084 0.56761 D45 -0.76348 -0.00059 0.00000 -0.03273 -0.03234 -0.79582 D46 1.24593 -0.00033 0.00000 -0.02895 -0.02886 1.21707 D47 -2.93937 0.00008 0.00000 -0.02539 -0.02563 -2.96500 D48 -0.76534 -0.00025 0.00000 0.02480 0.02482 -0.74051 D49 -0.39661 0.00022 0.00000 0.04841 0.04883 -0.34777 D50 -2.78009 -0.00046 0.00000 0.01915 0.01916 -2.76093 D51 -2.41136 0.00001 0.00000 0.04276 0.04317 -2.36819 D52 1.43920 -0.00060 0.00000 0.02495 0.02498 1.46418 D53 1.80793 -0.00012 0.00000 0.04856 0.04899 1.85692 D54 -0.03301 0.00023 0.00000 0.04298 0.04296 0.00995 D55 2.14287 -0.00004 0.00000 0.04383 0.04383 2.18670 D56 -2.12170 0.00029 0.00000 0.04788 0.04795 -2.07374 D57 -2.20358 0.00007 0.00000 0.04079 0.04068 -2.16291 D58 -0.02770 -0.00020 0.00000 0.04164 0.04155 0.01384 D59 1.99092 0.00013 0.00000 0.04569 0.04567 2.03659 D60 2.04370 0.00029 0.00000 0.04772 0.04764 2.09134 D61 -2.06360 0.00001 0.00000 0.04857 0.04851 -2.01510 D62 -0.04498 0.00034 0.00000 0.05262 0.05263 0.00765 D63 -0.54981 -0.00006 0.00000 -0.03318 -0.03290 -0.58271 D64 -2.71736 -0.00006 0.00000 -0.04399 -0.04437 -2.76173 D65 1.55626 0.00002 0.00000 -0.03392 -0.03401 1.52225 D66 2.97018 0.00006 0.00000 -0.02592 -0.02563 2.94455 D67 0.80263 0.00006 0.00000 -0.03672 -0.03710 0.76553 D68 -1.20694 0.00014 0.00000 -0.02666 -0.02674 -1.23368 D69 -1.50339 0.00048 0.00000 0.01358 0.01360 -1.48979 D70 -1.47829 0.00030 0.00000 0.02969 0.02955 -1.44874 D71 -1.86296 0.00053 0.00000 0.05570 0.05499 -1.80797 D72 0.70154 0.00004 0.00000 0.01308 0.01317 0.71471 D73 0.72665 -0.00013 0.00000 0.02918 0.02912 0.75577 D74 0.34197 0.00010 0.00000 0.05520 0.05456 0.39653 D75 2.72643 0.00000 0.00000 0.00443 0.00455 2.73098 D76 2.75153 -0.00018 0.00000 0.02053 0.02050 2.77203 D77 2.36686 0.00005 0.00000 0.04654 0.04594 2.41280 Item Value Threshold Converged? Maximum Force 0.004285 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.078647 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-5.045093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608240 -3.458363 -0.434523 2 6 0 -0.756445 -3.102695 -0.452632 3 1 0 1.118995 -4.002709 0.363315 4 1 0 -1.497336 -3.341207 0.313649 5 6 0 -0.868847 -1.847109 -1.241421 6 8 0 -1.784632 -1.098547 -1.541358 7 6 0 1.333245 -2.436350 -1.237610 8 8 0 2.496731 -2.267589 -1.567095 9 8 0 0.409542 -1.484828 -1.713992 10 6 0 -1.394884 -5.583947 -1.077299 11 6 0 -0.045322 -5.939499 -1.044199 12 1 0 -2.116626 -6.077067 -0.410389 13 1 0 0.310130 -6.715286 -0.351077 14 6 0 0.859364 -5.150858 -1.756159 15 6 0 0.439011 -4.525697 -3.042324 16 1 0 1.945389 -5.280117 -1.618828 17 1 0 1.074971 -3.626805 -3.268618 18 1 0 0.648589 -5.274997 -3.856971 19 6 0 -1.762292 -4.464872 -1.823863 20 6 0 -1.036257 -4.146492 -3.084510 21 1 0 -1.160129 -3.059271 -3.345882 22 1 0 -2.774669 -4.039066 -1.730007 23 1 0 -1.543813 -4.717226 -3.913597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410388 0.000000 3 H 1.092579 2.234518 0.000000 4 H 2.237619 1.092242 2.699118 0.000000 5 C 2.330024 1.487050 3.342649 2.246234 0.000000 6 O 3.538312 2.501819 4.526917 2.924571 1.220233 7 C 1.488318 2.329595 2.249965 3.352217 2.279567 8 O 2.503409 3.538727 2.938585 4.543393 3.407342 9 O 2.360373 2.359671 3.340397 3.345692 1.410266 10 C 2.990614 2.637124 3.300799 2.641043 3.777249 11 C 2.637211 2.983807 2.662308 3.271576 4.179084 12 H 3.779298 3.270897 3.920565 2.897012 4.487774 13 H 3.271602 3.768118 2.919366 3.884997 5.087421 14 C 2.162018 2.916332 2.424422 3.621184 3.763831 15 C 2.822847 3.187562 3.512018 4.051544 3.482611 16 H 2.551339 3.660750 2.498718 4.398431 4.455098 17 H 2.877204 3.399787 3.651599 4.419385 3.324947 18 H 3.874912 4.275809 4.432924 5.073323 4.571010 19 C 2.926217 2.178882 3.646801 2.429358 2.826688 20 C 3.193795 2.845099 4.068573 3.522579 2.951638 21 H 3.429638 2.921599 4.454506 3.685832 2.446004 22 H 3.668728 2.565482 4.420852 2.509006 2.945428 23 H 4.280190 3.899351 5.088523 4.445806 3.979155 6 7 8 9 10 6 O 0.000000 7 C 3.406337 0.000000 8 O 4.438174 1.220959 0.000000 9 O 2.234595 1.409099 2.233976 0.000000 10 C 4.526153 4.168423 5.136419 4.523727 0.000000 11 C 5.167899 3.769603 4.496485 4.527650 1.396006 12 H 5.116148 5.083378 6.093698 5.400886 1.099477 13 H 6.111674 4.487984 5.103130 5.406026 2.171267 14 C 4.843354 2.803927 3.321137 3.693764 2.393753 15 C 4.352338 2.902072 3.392575 3.318467 2.888665 16 H 5.603979 2.933779 3.063001 4.095375 3.397498 17 H 4.189611 2.368308 2.600778 2.729052 3.838290 18 H 5.359605 3.922720 4.207573 4.360607 3.463786 19 C 3.378232 3.747124 4.799298 3.689119 1.394515 20 C 3.497335 3.456901 4.279582 3.324622 2.494752 21 H 2.736923 3.324117 4.142881 2.757862 3.402288 22 H 3.108442 4.436902 5.563481 4.082105 2.171748 23 H 4.333630 4.543211 5.275679 4.370613 2.969507 11 12 13 14 15 11 C 0.000000 12 H 2.170471 0.000000 13 H 1.099368 2.509977 0.000000 14 C 1.395456 3.394920 2.173327 0.000000 15 C 2.495178 3.983103 3.471847 1.490551 0.000000 16 H 2.174376 4.312241 2.518130 1.102278 2.205598 17 H 3.398772 4.935540 4.316914 2.157952 1.124128 18 H 2.972333 4.490953 3.805297 2.115006 1.126510 19 C 2.393822 2.173162 3.395348 2.710764 2.516760 20 C 2.891314 3.470626 3.985363 2.523221 1.523808 21 H 3.851786 4.317302 4.949441 3.313655 2.190846 22 H 3.395778 2.515524 4.310404 3.800389 3.505242 23 H 3.460184 3.801283 4.485633 3.258503 2.174257 16 17 18 19 20 16 H 0.000000 17 H 2.492563 0.000000 18 H 2.586697 1.801250 0.000000 19 C 3.801784 3.292375 3.256099 0.000000 20 C 3.510490 2.182029 2.170006 1.489203 0.000000 21 H 4.190360 2.307323 2.905533 2.157512 1.125038 22 H 4.881753 4.166174 4.215471 1.102283 2.206422 23 H 4.213946 2.909132 2.262950 2.116224 1.127269 21 22 23 21 H 0.000000 22 H 2.485515 0.000000 23 H 1.793970 2.596724 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 0.280470 0.689438 -1.122050 2 6 0 0.300899 -0.720609 -1.098726 3 1 0 -0.077017 1.312516 -1.945278 4 1 0 -0.058529 -1.385907 -1.886878 5 6 0 1.442912 -1.125426 -0.236607 6 8 0 1.933211 -2.191792 0.097217 7 6 0 1.393517 1.153568 -0.249811 8 8 0 1.812417 2.244733 0.103207 9 8 0 2.067822 0.031859 0.272340 10 6 0 -2.294682 -0.750574 -0.633450 11 6 0 -2.317655 0.644712 -0.671911 12 1 0 -2.902573 -1.336604 -1.337642 13 1 0 -2.942803 1.172105 -1.406525 14 6 0 -1.382681 1.338496 0.097366 15 6 0 -0.955593 0.785424 1.413971 16 1 0 -1.242241 2.423804 -0.034549 17 1 0 0.052622 1.190655 1.701984 18 1 0 -1.682773 1.169004 2.184102 19 6 0 -1.342830 -1.370857 0.175190 20 6 0 -0.940027 -0.737565 1.461431 21 1 0 0.068613 -1.115053 1.786789 22 1 0 -1.164016 -2.455597 0.095235 23 1 0 -1.664857 -1.092967 2.248226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192692 0.8866718 0.6790174 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 425.1666705612 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= 12.535523 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.383757 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.271557 Diff=-0.888D+00 RMSDP= 0.238D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.406964 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.368797 Diff= 0.382D-01 RMSDP= 0.118D-03. It= 6 PL= 0.648D-03 DiagD=F ESCF= -1.369153 Diff=-0.356D-03 RMSDP= 0.113D-03. It= 7 PL= 0.656D-04 DiagD=F ESCF= -1.369358 Diff=-0.205D-03 RMSDP= 0.136D-04. It= 8 PL= 0.231D-04 DiagD=F ESCF= -1.369267 Diff= 0.912D-04 RMSDP= 0.951D-05. It= 9 PL= 0.166D-04 DiagD=F ESCF= -1.369268 Diff=-0.145D-05 RMSDP= 0.138D-04. It= 10 PL= 0.790D-05 DiagD=F ESCF= -1.369271 Diff=-0.219D-05 RMSDP= 0.364D-05. It= 11 PL= 0.695D-05 DiagD=F ESCF= -1.369270 Diff= 0.656D-06 RMSDP= 0.275D-05. 3-point extrapolation. It= 12 PL= 0.509D-05 DiagD=F ESCF= -1.369270 Diff=-0.119D-06 RMSDP= 0.769D-05. It= 13 PL= 0.208D-04 DiagD=F ESCF= -1.369270 Diff=-0.442D-07 RMSDP= 0.313D-05. It= 14 PL= 0.534D-05 DiagD=F ESCF= -1.369270 Diff= 0.904D-07 RMSDP= 0.237D-05. It= 15 PL= 0.419D-05 DiagD=F ESCF= -1.369270 Diff=-0.879D-07 RMSDP= 0.761D-05. It= 16 PL= 0.836D-06 DiagD=F ESCF= -1.369271 Diff=-0.513D-06 RMSDP= 0.734D-07. It= 17 PL= 0.453D-06 DiagD=F ESCF= -1.369270 Diff= 0.393D-06 RMSDP= 0.495D-07. Energy= -0.050320736561 NIter= 18. Dipole moment= -2.065165 -0.039792 -0.702443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682544 -0.000162922 -0.000079510 2 6 -0.000010937 -0.000226978 -0.000302304 3 1 -0.000025995 -0.000147485 -0.000149163 4 1 0.000343243 -0.000054348 0.000330579 5 6 0.000520166 -0.000098685 0.000054364 6 8 -0.000337834 0.000168331 -0.000579888 7 6 0.000774823 0.000248029 -0.000097201 8 8 -0.000277222 0.000586685 0.000940119 9 8 -0.000167556 0.000349557 0.000098427 10 6 -0.000530518 0.000106264 -0.000403486 11 6 0.001213451 0.000409738 -0.000378724 12 1 -0.000003618 0.000164777 0.000143992 13 1 -0.000038260 -0.000027159 0.000044323 14 6 -0.000916699 0.000330129 -0.000064014 15 6 -0.001402732 -0.000418101 -0.001012981 16 1 -0.000055880 -0.000158508 0.000019779 17 1 -0.000202767 -0.000477485 -0.000359652 18 1 -0.000034693 0.000316388 -0.000201774 19 6 -0.000271711 0.000328767 0.000775793 20 6 0.000084423 -0.000458033 -0.000299550 21 1 0.001370938 -0.000408272 0.001262937 22 1 0.000008634 -0.000044757 -0.000067319 23 1 0.000643289 -0.000325933 0.000325254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402732 RMS 0.000483963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001556037 RMS 0.000266821 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.21663 0.00022 0.00250 0.00486 0.00705 Eigenvalues --- 0.00923 0.01263 0.01447 0.01495 0.01722 Eigenvalues --- 0.02035 0.02228 0.02542 0.02733 0.02831 Eigenvalues --- 0.02938 0.03130 0.03191 0.03580 0.03673 Eigenvalues --- 0.03943 0.04198 0.04305 0.04786 0.05484 Eigenvalues --- 0.05801 0.06420 0.07529 0.09157 0.10399 Eigenvalues --- 0.10613 0.11054 0.11208 0.12087 0.12721 Eigenvalues --- 0.14201 0.15416 0.16404 0.18821 0.23847 Eigenvalues --- 0.27003 0.27324 0.28827 0.29473 0.31664 Eigenvalues --- 0.32967 0.33677 0.34654 0.35489 0.35837 Eigenvalues --- 0.36205 0.36499 0.37353 0.39148 0.41869 Eigenvalues --- 0.44048 0.48689 0.52174 0.69307 0.72316 Eigenvalues --- 0.79190 0.97067 1.059541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15253 -0.00987 -0.01442 -0.00392 -0.04650 R6 R7 R8 R9 R10 1 0.21923 0.03593 0.01153 0.04301 -0.05927 R11 R12 R13 R14 R15 1 -0.00648 0.01268 0.14025 -0.00599 0.16796 R16 R17 R18 R19 R20 1 0.00015 -0.13905 -0.00118 -0.13932 -0.01706 R21 R22 R23 R24 R25 1 -0.00657 0.03833 -0.00365 0.00178 -0.00621 R26 R27 R28 A1 A2 1 -0.00011 0.06703 -0.00533 0.06438 0.02125 A3 A4 A5 A6 A7 1 0.00113 0.02529 0.04461 0.02787 -0.00866 A8 A9 A10 A11 A12 1 -0.08205 -0.01218 -0.02878 0.04088 -0.02744 A13 A14 A15 A16 A17 1 -0.00373 -0.02925 0.11589 0.03327 -0.04396 A18 A19 A20 A21 A22 1 -0.00743 -0.03262 0.01814 0.02033 -0.03010 A23 A24 A25 A26 A27 1 0.00726 0.03032 0.04040 0.01602 0.00220 A28 A29 A30 A31 A32 1 0.06167 -0.06095 0.04316 0.01481 -0.05129 A33 A34 A35 A36 A37 1 -0.01013 0.23313 0.18400 0.06029 0.00666 A38 A39 A40 A41 A42 1 -0.00501 -0.00306 -0.01595 0.01018 0.08527 A43 A44 A45 A46 A47 1 -0.06033 -0.01971 -0.02297 0.27524 0.24058 A48 D1 D2 D3 D4 1 0.22416 0.01303 0.13824 0.08993 -0.16001 D5 D6 D7 D8 D9 1 -0.03481 -0.08312 0.04905 0.06995 0.07836 D10 D11 D12 D13 D14 1 -0.13408 -0.11318 -0.10476 -0.00268 -0.01191 D15 D16 D17 D18 D19 1 0.12377 0.11454 -0.06092 -0.00785 -0.02931 D20 D21 D22 D23 D24 1 0.02376 0.05660 0.04903 -0.02875 -0.01562 D25 D26 D27 D28 D29 1 -0.07738 -0.06117 0.03010 -0.07326 -0.04117 D30 D31 D32 D33 D34 1 0.02057 -0.03224 0.06270 0.00988 -0.15834 D35 D36 D37 D38 D39 1 0.01623 -0.12120 0.05336 0.15059 -0.01343 D40 D41 D42 D43 D44 1 0.10373 -0.06029 -0.12353 -0.10819 -0.13636 D45 D46 D47 D48 D49 1 0.03544 0.05078 0.02261 -0.15097 -0.05795 D50 D51 D52 D53 D54 1 -0.11839 -0.02537 -0.08786 0.00516 -0.00988 D55 D56 D57 D58 D59 1 0.08839 0.06136 -0.08336 0.01491 -0.01212 D60 D61 D62 D63 D64 1 -0.06642 0.03185 0.00482 0.15325 0.10981 D65 D66 D67 D68 D69 1 0.12291 -0.01549 -0.05893 -0.04582 0.07156 D70 D71 D72 D73 D74 1 0.05678 -0.02373 0.11913 0.10435 0.02385 D75 D76 D77 1 0.07913 0.06436 -0.01615 RFO step: Lambda0=1.534322975D-07 Lambda=-3.93875741D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.01575250 RMS(Int)= 0.00035024 Iteration 2 RMS(Cart)= 0.00032189 RMS(Int)= 0.00016344 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66525 -0.00054 0.00000 -0.00006 -0.00008 2.66517 R2 2.06467 -0.00005 0.00000 0.00001 0.00001 2.06469 R3 2.81251 0.00035 0.00000 0.00034 0.00033 2.81284 R4 2.06404 0.00001 0.00000 0.00053 0.00053 2.06457 R5 2.81012 0.00035 0.00000 -0.00051 -0.00053 2.80959 R6 5.52102 -0.00042 0.00000 -0.07185 -0.07189 5.44914 R7 2.30591 0.00035 0.00000 -0.00007 -0.00038 2.30552 R8 2.66502 -0.00027 0.00000 -0.00015 -0.00032 2.66469 R9 4.62228 -0.00018 0.00000 -0.08352 -0.08344 4.53883 R10 5.17203 0.00003 0.00000 -0.08806 -0.08790 5.08414 R11 2.30728 -0.00063 0.00000 -0.00025 -0.00052 2.30676 R12 2.66281 -0.00007 0.00000 0.00108 0.00085 2.66366 R13 4.47545 0.00037 0.00000 0.10022 0.10017 4.57562 R14 4.91476 0.00073 0.00000 0.13575 0.13589 5.05065 R15 2.63807 0.00049 0.00000 0.00015 0.00013 2.63820 R16 2.07771 0.00002 0.00000 0.00012 0.00012 2.07783 R17 2.63525 -0.00043 0.00000 -0.00005 -0.00005 2.63521 R18 2.07750 0.00003 0.00000 0.00005 0.00005 2.07755 R19 2.63703 -0.00075 0.00000 -0.00050 -0.00052 2.63651 R20 2.81673 -0.00052 0.00000 -0.00088 -0.00087 2.81586 R21 2.08300 -0.00003 0.00000 -0.00032 -0.00032 2.08268 R22 2.12429 0.00011 0.00000 -0.00258 -0.00253 2.12176 R23 2.12879 -0.00007 0.00000 -0.00005 -0.00005 2.12875 R24 2.87958 -0.00156 0.00000 0.00320 0.00348 2.88306 R25 2.81419 0.00028 0.00000 0.00037 0.00038 2.81457 R26 2.08301 -0.00003 0.00000 0.00038 0.00038 2.08340 R27 2.12601 -0.00053 0.00000 0.00148 0.00162 2.12763 R28 2.13023 -0.00036 0.00000 -0.00123 -0.00123 2.12900 A1 2.19857 0.00002 0.00000 0.00123 0.00126 2.19983 A2 1.86633 -0.00004 0.00000 -0.00041 -0.00046 1.86587 A3 2.10416 -0.00003 0.00000 -0.00201 -0.00199 2.10217 A4 2.20466 -0.00008 0.00000 -0.00620 -0.00621 2.19845 A5 1.86803 -0.00003 0.00000 0.00089 0.00075 1.86878 A6 1.72152 -0.00012 0.00000 -0.00464 -0.00465 1.71687 A7 2.10046 0.00011 0.00000 0.00234 0.00249 2.10295 A8 2.21966 0.00014 0.00000 0.01601 0.01600 2.23566 A9 2.35334 0.00013 0.00000 -0.00016 0.00001 2.35335 A10 1.90300 0.00014 0.00000 -0.00008 0.00001 1.90301 A11 2.02680 -0.00027 0.00000 0.00029 0.00002 2.02682 A12 1.51772 0.00011 0.00000 0.00246 0.00253 1.52025 A13 2.35284 0.00004 0.00000 0.00033 0.00054 2.35337 A14 1.90371 0.00009 0.00000 -0.00007 -0.00002 1.90369 A15 1.63529 -0.00011 0.00000 -0.01713 -0.01711 1.61818 A16 2.02651 -0.00013 0.00000 -0.00004 -0.00039 2.02612 A17 1.54881 -0.00019 0.00000 0.00650 0.00638 1.55519 A18 1.88333 -0.00016 0.00000 -0.00001 -0.00006 1.88328 A19 2.10133 0.00021 0.00000 -0.00055 -0.00056 2.10077 A20 2.06211 -0.00026 0.00000 0.00085 0.00089 2.06300 A21 2.10796 0.00004 0.00000 -0.00088 -0.00091 2.10705 A22 2.10278 -0.00006 0.00000 -0.00018 -0.00018 2.10260 A23 2.06088 -0.00001 0.00000 -0.00023 -0.00020 2.06068 A24 2.10698 0.00007 0.00000 0.00025 0.00024 2.10722 A25 2.08799 0.00028 0.00000 -0.00322 -0.00325 2.08474 A26 2.10472 -0.00024 0.00000 0.00058 0.00056 2.10528 A27 2.02032 -0.00004 0.00000 0.00182 0.00187 2.02220 A28 1.92787 -0.00037 0.00000 0.00251 0.00230 1.93018 A29 1.86770 0.00030 0.00000 0.00154 0.00167 1.86937 A30 1.98372 -0.00019 0.00000 0.00069 0.00058 1.98430 A31 1.85569 0.00002 0.00000 -0.00050 -0.00064 1.85504 A32 1.92106 0.00030 0.00000 -0.00448 -0.00401 1.91705 A33 1.90246 -0.00004 0.00000 0.00032 0.00016 1.90262 A34 1.86607 -0.00011 0.00000 -0.01690 -0.01682 1.84926 A35 2.20865 -0.00019 0.00000 -0.01825 -0.01839 2.19026 A36 2.09014 -0.00036 0.00000 0.00377 0.00376 2.09390 A37 2.10179 0.00018 0.00000 -0.00168 -0.00171 2.10007 A38 2.02335 0.00020 0.00000 -0.00192 -0.00187 2.02147 A39 1.97726 0.00056 0.00000 -0.00119 -0.00136 1.97590 A40 1.93213 -0.00034 0.00000 -0.00350 -0.00301 1.92912 A41 1.90739 -0.00045 0.00000 0.00436 0.00420 1.91159 A42 1.92793 -0.00038 0.00000 -0.00674 -0.00699 1.92094 A43 1.87009 0.00012 0.00000 0.00224 0.00239 1.87248 A44 1.84298 0.00048 0.00000 0.00574 0.00560 1.84858 A45 0.91379 0.00020 0.00000 0.01437 0.01457 0.92836 A46 1.30814 0.00001 0.00000 0.02200 0.02212 1.33026 A47 1.83995 0.00014 0.00000 0.03046 0.03057 1.87052 A48 2.17034 0.00018 0.00000 0.02626 0.02601 2.19635 D1 -0.02769 0.00006 0.00000 0.01477 0.01472 -0.01296 D2 2.62100 0.00009 0.00000 0.00971 0.00975 2.63075 D3 -2.65410 0.00013 0.00000 0.00039 0.00040 -2.65371 D4 -2.66935 0.00017 0.00000 0.01787 0.01781 -2.65154 D5 -0.02066 0.00019 0.00000 0.01281 0.01284 -0.00782 D6 0.98742 0.00023 0.00000 0.00349 0.00348 0.99090 D7 -3.11484 -0.00026 0.00000 -0.02604 -0.02603 -3.14086 D8 0.00797 -0.00015 0.00000 -0.01025 -0.01028 -0.00231 D9 -1.56185 0.00008 0.00000 -0.01121 -0.01112 -1.57297 D10 0.49413 -0.00018 0.00000 -0.02423 -0.02423 0.46990 D11 -2.66624 -0.00007 0.00000 -0.00844 -0.00848 -2.67473 D12 2.04712 0.00016 0.00000 -0.00940 -0.00933 2.03779 D13 -3.10342 -0.00026 0.00000 -0.01773 -0.01774 -3.12116 D14 0.02695 -0.00016 0.00000 -0.01140 -0.01142 0.01552 D15 -0.41944 -0.00030 0.00000 -0.02529 -0.02530 -0.44474 D16 2.71093 -0.00020 0.00000 -0.01896 -0.01898 2.69195 D17 -2.23844 0.00002 0.00000 -0.00699 -0.00681 -2.24525 D18 1.23542 0.00008 0.00000 0.01922 0.01898 1.25440 D19 1.42472 0.00018 0.00000 -0.01198 -0.01187 1.41285 D20 -1.38461 0.00024 0.00000 0.01422 0.01392 -1.37069 D21 -0.02187 0.00007 0.00000 0.00495 0.00495 -0.01693 D22 3.11085 0.00015 0.00000 0.00994 0.00994 3.12079 D23 -1.62407 0.00024 0.00000 0.00395 0.00403 -1.62004 D24 1.82320 0.00027 0.00000 0.02228 0.02236 1.84556 D25 0.00894 0.00005 0.00000 0.00307 0.00309 0.01203 D26 3.13569 0.00014 0.00000 0.01556 0.01554 -3.13195 D27 1.64038 -0.00014 0.00000 -0.01281 -0.01280 1.62758 D28 0.07473 0.00005 0.00000 0.01528 0.01542 0.09015 D29 -1.82828 -0.00003 0.00000 0.01494 0.01510 -1.81318 D30 -0.00068 0.00000 0.00000 -0.00221 -0.00221 -0.00289 D31 -2.97400 -0.00005 0.00000 -0.00121 -0.00130 -2.97531 D32 2.97776 -0.00010 0.00000 -0.00627 -0.00618 2.97159 D33 0.00444 -0.00015 0.00000 -0.00526 -0.00527 -0.00083 D34 0.60189 -0.00016 0.00000 -0.00371 -0.00386 0.59803 D35 -2.94287 -0.00010 0.00000 -0.00365 -0.00379 -2.94666 D36 -2.70350 -0.00025 0.00000 -0.00775 -0.00781 -2.71130 D37 0.03493 -0.00018 0.00000 -0.00769 -0.00774 0.02719 D38 -0.60070 -0.00001 0.00000 -0.00324 -0.00310 -0.60379 D39 2.95107 0.00001 0.00000 -0.00139 -0.00126 2.94981 D40 2.70959 -0.00005 0.00000 -0.00219 -0.00215 2.70744 D41 -0.02183 -0.00003 0.00000 -0.00034 -0.00030 -0.02213 D42 2.73679 -0.00001 0.00000 0.01871 0.01895 2.75575 D43 -1.53350 -0.00001 0.00000 0.02027 0.02032 -1.51318 D44 0.56761 0.00003 0.00000 0.02215 0.02203 0.58964 D45 -0.79582 -0.00008 0.00000 0.01673 0.01697 -0.77885 D46 1.21707 -0.00008 0.00000 0.01829 0.01834 1.23541 D47 -2.96500 -0.00004 0.00000 0.02017 0.02005 -2.94496 D48 -0.74051 0.00028 0.00000 -0.01463 -0.01485 -0.75537 D49 -0.34777 0.00000 0.00000 -0.03913 -0.03869 -0.38647 D50 -2.76093 0.00010 0.00000 -0.01744 -0.01764 -2.77857 D51 -2.36819 -0.00018 0.00000 -0.04194 -0.04147 -2.40967 D52 1.46418 -0.00002 0.00000 -0.01518 -0.01537 1.44882 D53 1.85692 -0.00030 0.00000 -0.03968 -0.03920 1.81772 D54 0.00995 0.00009 0.00000 -0.03000 -0.03000 -0.02006 D55 2.18670 -0.00024 0.00000 -0.04260 -0.04261 2.14409 D56 -2.07374 -0.00012 0.00000 -0.03507 -0.03505 -2.10880 D57 -2.16291 0.00049 0.00000 -0.03033 -0.03034 -2.19324 D58 0.01384 0.00015 0.00000 -0.04293 -0.04294 -0.02910 D59 2.03659 0.00028 0.00000 -0.03540 -0.03539 2.00120 D60 2.09134 0.00032 0.00000 -0.02738 -0.02740 2.06394 D61 -2.01510 -0.00002 0.00000 -0.03998 -0.04000 -2.05510 D62 0.00765 0.00011 0.00000 -0.03245 -0.03245 -0.02480 D63 -0.58271 -0.00003 0.00000 0.02294 0.02308 -0.55964 D64 -2.76173 0.00029 0.00000 0.03377 0.03348 -2.72825 D65 1.52225 -0.00016 0.00000 0.02918 0.02912 1.55137 D66 2.94455 -0.00009 0.00000 0.02290 0.02305 2.96760 D67 0.76553 0.00022 0.00000 0.03373 0.03345 0.79899 D68 -1.23368 -0.00022 0.00000 0.02915 0.02909 -1.20458 D69 -1.48979 -0.00027 0.00000 -0.00328 -0.00315 -1.49294 D70 -1.44874 -0.00032 0.00000 -0.01471 -0.01464 -1.46338 D71 -1.80797 -0.00042 0.00000 -0.03786 -0.03841 -1.84638 D72 0.71471 -0.00006 0.00000 -0.01244 -0.01224 0.70247 D73 0.75577 -0.00012 0.00000 -0.02387 -0.02374 0.73203 D74 0.39653 -0.00021 0.00000 -0.04702 -0.04751 0.34903 D75 2.73098 0.00016 0.00000 -0.00997 -0.00982 2.72116 D76 2.77203 0.00011 0.00000 -0.02139 -0.02131 2.75072 D77 2.41280 0.00001 0.00000 -0.04455 -0.04508 2.36772 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.067245 0.001800 NO RMS Displacement 0.015750 0.001200 NO Predicted change in Energy=-1.947347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609613 -3.456386 -0.440027 2 6 0 -0.756234 -3.105342 -0.457648 3 1 0 1.121895 -4.006013 0.353206 4 1 0 -1.490407 -3.345488 0.314960 5 6 0 -0.874325 -1.850741 -1.246646 6 8 0 -1.795591 -1.114304 -1.558739 7 6 0 1.332659 -2.421845 -1.229039 8 8 0 2.499018 -2.232004 -1.535044 9 8 0 0.404285 -1.475394 -1.707771 10 6 0 -1.393142 -5.583916 -1.076903 11 6 0 -0.043882 -5.940797 -1.042766 12 1 0 -2.114807 -6.073954 -0.407540 13 1 0 0.311121 -6.712749 -0.345108 14 6 0 0.860836 -5.156907 -1.759377 15 6 0 0.437120 -4.543550 -3.049579 16 1 0 1.946766 -5.285185 -1.621737 17 1 0 1.081348 -3.657617 -3.296037 18 1 0 0.626288 -5.306061 -3.856898 19 6 0 -1.760101 -4.464809 -1.823593 20 6 0 -1.033653 -4.139378 -3.082440 21 1 0 -1.136656 -3.042657 -3.315314 22 1 0 -2.774160 -4.042140 -1.731345 23 1 0 -1.555036 -4.683360 -3.920006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410347 0.000000 3 H 1.092585 2.235187 0.000000 4 H 2.234364 1.092521 2.694787 0.000000 5 C 2.330408 1.486771 3.345089 2.247763 0.000000 6 O 3.538626 2.501379 4.530921 2.929517 1.220030 7 C 1.488493 2.329310 2.248891 3.347648 2.279747 8 O 2.503603 3.538385 2.934121 4.536284 3.407049 9 O 2.360861 2.359310 3.341650 3.343434 1.410094 10 C 2.990488 2.632956 3.295512 2.637670 3.772874 11 C 2.638683 2.981545 2.655402 3.266723 4.178488 12 H 3.778251 3.265102 3.915527 2.890745 4.480895 13 H 3.271392 3.763681 2.910570 3.875518 5.084995 14 C 2.166926 2.918618 2.419858 3.621112 3.768874 15 C 2.832215 3.195410 3.512379 4.058428 3.495952 16 H 2.555176 3.662380 2.493410 4.396291 4.460342 17 H 2.901693 3.426101 3.666060 4.444170 3.359979 18 H 3.885432 4.278952 4.434042 5.072341 4.583065 19 C 2.923477 2.172949 3.640721 2.428791 2.819720 20 C 3.185773 2.834736 4.058059 3.518695 2.938262 21 H 3.389381 2.883558 4.414425 3.660019 2.401847 22 H 3.668859 2.563576 4.418812 2.514102 2.940499 23 H 4.278017 3.887949 5.087740 4.441736 3.953979 6 7 8 9 10 6 O 0.000000 7 C 3.406511 0.000000 8 O 4.437734 1.220685 0.000000 9 O 2.234290 1.409550 2.233876 0.000000 10 C 4.513487 4.177539 5.156948 4.528652 0.000000 11 C 5.160402 3.783198 4.523696 4.536838 1.396077 12 H 5.101498 5.088986 6.108946 5.402145 1.099538 13 H 6.103583 4.498526 5.126394 5.412524 2.171243 14 C 4.841436 2.825675 3.359914 3.710072 2.393434 15 C 4.355151 2.935642 3.447969 3.348897 2.885077 16 H 5.604057 2.954667 3.103935 4.111101 3.397215 17 H 4.214668 2.421316 2.672687 2.782642 3.841652 18 H 5.358905 3.965263 4.283451 4.397958 3.447270 19 C 3.361145 3.753980 4.817549 3.692504 1.394491 20 C 3.471785 3.461857 4.302590 3.324784 2.497620 21 H 2.690409 3.291727 4.128517 2.723051 3.396213 22 H 3.091862 4.443380 5.578668 4.085493 2.170848 23 H 4.286212 4.549125 5.304012 4.361647 2.986712 11 12 13 14 15 11 C 0.000000 12 H 2.170247 0.000000 13 H 1.099393 2.509399 0.000000 14 C 1.395181 3.394538 2.173244 0.000000 15 C 2.492179 3.979301 3.469216 1.490088 0.000000 16 H 2.174331 4.311937 2.518542 1.102108 2.206305 17 H 3.399453 4.939383 4.316835 2.158198 1.122787 18 H 2.961647 4.472285 3.796152 2.115858 1.126486 19 C 2.394501 2.172640 3.395454 2.711537 2.517345 20 C 2.895691 3.473697 3.990444 2.524867 1.525650 21 H 3.841593 4.312851 4.938396 3.298631 2.190905 22 H 3.396094 2.513060 4.309613 3.802195 3.507346 23 H 3.484716 3.818967 4.514516 3.275516 2.178503 16 17 18 19 20 16 H 0.000000 17 H 2.490222 0.000000 18 H 2.596159 1.799726 0.000000 19 C 3.801924 3.300528 3.246057 0.000000 20 C 3.511328 2.179667 2.171713 1.489406 0.000000 21 H 4.171885 2.301758 2.919637 2.153238 1.125893 22 H 4.883064 4.178644 4.204583 1.102486 2.205511 23 H 4.231649 2.896896 2.269342 2.117726 1.126620 21 22 23 21 H 0.000000 22 H 2.487839 0.000000 23 H 1.797943 2.586052 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 0.286811 0.700941 -1.108293 2 6 0 0.295597 -0.709350 -1.099340 3 1 0 -0.070736 1.336408 -1.921977 4 1 0 -0.064756 -1.358290 -1.900979 5 6 0 1.431245 -1.133329 -0.238508 6 8 0 1.901716 -2.207709 0.097406 7 6 0 1.412602 1.146339 -0.242366 8 8 0 1.858583 2.229815 0.100056 9 8 0 2.074016 0.013042 0.272417 10 6 0 -2.297882 -0.730242 -0.645586 11 6 0 -2.315266 0.665481 -0.671737 12 1 0 -2.903792 -1.307127 -1.359071 13 1 0 -2.932208 1.201654 -1.406969 14 6 0 -1.383636 1.348382 0.110721 15 6 0 -0.974854 0.780122 1.426145 16 1 0 -1.236658 2.433884 -0.010626 17 1 0 0.022795 1.188651 1.739910 18 1 0 -1.719226 1.143252 2.189700 19 6 0 -1.350839 -1.362521 0.159360 20 6 0 -0.940955 -0.744946 1.451229 21 1 0 0.081133 -1.112354 1.747852 22 1 0 -1.180665 -2.448181 0.070719 23 1 0 -1.647342 -1.124333 2.242655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195234 0.8834261 0.6768778 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 424.8963625642 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= 12.540866 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.385406 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274526 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.410320 Diff=-0.136D+00 RMSDP= 0.295D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.372075 Diff= 0.382D-01 RMSDP= 0.120D-03. It= 6 PL= 0.713D-03 DiagD=F ESCF= -1.372439 Diff=-0.363D-03 RMSDP= 0.115D-03. It= 7 PL= 0.893D-04 DiagD=F ESCF= -1.372651 Diff=-0.212D-03 RMSDP= 0.151D-04. It= 8 PL= 0.279D-04 DiagD=F ESCF= -1.372558 Diff= 0.932D-04 RMSDP= 0.108D-04. It= 9 PL= 0.210D-04 DiagD=F ESCF= -1.372560 Diff=-0.186D-05 RMSDP= 0.172D-04. It= 10 PL= 0.910D-05 DiagD=F ESCF= -1.372563 Diff=-0.328D-05 RMSDP= 0.380D-05. It= 11 PL= 0.780D-05 DiagD=F ESCF= -1.372562 Diff= 0.122D-05 RMSDP= 0.288D-05. 3-point extrapolation. It= 12 PL= 0.561D-05 DiagD=F ESCF= -1.372562 Diff=-0.130D-06 RMSDP= 0.788D-05. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.372562 Diff=-0.503D-07 RMSDP= 0.328D-05. It= 14 PL= 0.593D-05 DiagD=F ESCF= -1.372562 Diff= 0.102D-06 RMSDP= 0.249D-05. It= 15 PL= 0.458D-05 DiagD=F ESCF= -1.372562 Diff=-0.969D-07 RMSDP= 0.776D-05. It= 16 PL= 0.509D-06 DiagD=F ESCF= -1.372563 Diff=-0.537D-06 RMSDP= 0.616D-07. It= 17 PL= 0.596D-06 DiagD=F ESCF= -1.372562 Diff= 0.405D-06 RMSDP= 0.439D-07. Energy= -0.050441722430 NIter= 18. Dipole moment= -2.071657 -0.017752 -0.699930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151277 -0.000116094 -0.000488007 2 6 -0.000112367 -0.000749641 0.000397612 3 1 -0.000076953 0.000056352 0.000026961 4 1 0.000023382 0.000074955 0.000026865 5 6 0.000967836 0.000118520 0.000322307 6 8 -0.000761013 0.000711245 -0.000454897 7 6 0.000326190 -0.000036077 -0.000150759 8 8 -0.000239118 0.000115547 0.000287678 9 8 -0.000079741 -0.000018572 0.000033157 10 6 -0.000315479 -0.000092340 -0.000290343 11 6 0.000967685 0.000349040 -0.000050810 12 1 -0.000036204 0.000050405 0.000032062 13 1 -0.000059094 -0.000052447 0.000012583 14 6 -0.000951753 0.000544848 -0.000306446 15 6 -0.002767609 0.000287305 -0.001353983 16 1 -0.000042537 -0.000139109 -0.000003784 17 1 0.000482647 0.000389084 0.000325809 18 1 -0.000090385 0.000154337 -0.000033512 19 6 -0.000430931 0.000119046 0.000628254 20 6 0.001172924 -0.000368995 0.000694181 21 1 0.001161097 -0.001189104 0.000132848 22 1 0.000058558 0.000063132 -0.000001121 23 1 0.000954141 -0.000271438 0.000213344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767609 RMS 0.000574184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002659813 RMS 0.000334813 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.21885 -0.00617 0.00260 0.00460 0.00643 Eigenvalues --- 0.00914 0.01260 0.01445 0.01488 0.01714 Eigenvalues --- 0.02059 0.02271 0.02585 0.02756 0.02824 Eigenvalues --- 0.02940 0.03151 0.03196 0.03594 0.03695 Eigenvalues --- 0.03940 0.04233 0.04327 0.04910 0.05527 Eigenvalues --- 0.05973 0.06653 0.07762 0.09183 0.10396 Eigenvalues --- 0.10718 0.11060 0.11206 0.12148 0.12925 Eigenvalues --- 0.14234 0.15461 0.16436 0.19046 0.23921 Eigenvalues --- 0.27376 0.27659 0.28866 0.29528 0.31700 Eigenvalues --- 0.33184 0.33697 0.34665 0.35510 0.35861 Eigenvalues --- 0.36216 0.36500 0.37362 0.39176 0.41913 Eigenvalues --- 0.44113 0.48712 0.52312 0.69319 0.72350 Eigenvalues --- 0.79305 0.97299 1.060091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15366 -0.00990 -0.01370 -0.00410 -0.04583 R6 R7 R8 R9 R10 1 0.22090 0.03307 0.01200 0.04783 -0.05421 R11 R12 R13 R14 R15 1 -0.00481 0.01196 0.13564 -0.01475 0.16892 R16 R17 R18 R19 R20 1 0.00011 -0.13952 -0.00117 -0.14022 -0.01735 R21 R22 R23 R24 R25 1 -0.00643 0.03631 -0.00352 0.00214 -0.00635 R26 R27 R28 A1 A2 1 -0.00030 0.06839 -0.00526 0.06473 0.02235 A3 A4 A5 A6 A7 1 0.00035 0.02660 0.04385 0.02738 -0.00799 A8 A9 A10 A11 A12 1 -0.08323 -0.00998 -0.02832 0.03826 -0.02796 A13 A14 A15 A16 A17 1 -0.00580 -0.02937 0.12091 0.03522 -0.04650 A18 A19 A20 A21 A22 1 -0.00769 -0.03258 0.01831 0.02029 -0.03068 A23 A24 A25 A26 A27 1 0.00788 0.03048 0.04134 0.01534 0.00231 A28 A29 A30 A31 A32 1 0.06165 -0.06164 0.04208 0.01503 -0.05099 A33 A34 A35 A36 A37 1 -0.00873 0.22972 0.18656 0.05830 0.00784 A38 A39 A40 A41 A42 1 -0.00417 -0.00144 -0.01463 0.00744 0.08594 A43 A44 A45 A46 A47 1 -0.06019 -0.02023 -0.02432 0.27572 0.23979 A48 D1 D2 D3 D4 1 0.21983 0.01336 0.13873 0.09157 -0.15994 D5 D6 D7 D8 D9 1 -0.03456 -0.08172 0.04869 0.06968 0.07852 D10 D11 D12 D13 D14 1 -0.13473 -0.11375 -0.10490 -0.00195 -0.01155 D15 D16 D17 D18 D19 1 0.12587 0.11627 -0.05933 -0.00943 -0.02619 D20 D21 D22 D23 D24 1 0.02370 0.05570 0.04801 -0.02879 -0.01322 D25 D26 D27 D28 D29 1 -0.07698 -0.06047 0.03489 -0.07037 -0.03887 D30 D31 D32 D33 D34 1 0.01959 -0.03427 0.06199 0.00814 -0.15969 D35 D36 D37 D38 D39 1 0.01558 -0.12240 0.05287 0.15094 -0.01291 D40 D41 D42 D43 D44 1 0.10313 -0.06072 -0.12262 -0.10741 -0.13501 D45 D46 D47 D48 D49 1 0.03612 0.05133 0.02373 -0.14823 -0.06121 D50 D51 D52 D53 D54 1 -0.11503 -0.02801 -0.08660 0.00042 -0.01216 D55 D56 D57 D58 D59 1 0.08865 0.05997 -0.08480 0.01601 -0.01267 D60 D61 D62 D63 D64 1 -0.06931 0.03150 0.00282 0.15550 0.10979 D65 D66 D67 D68 D69 1 0.12259 -0.01404 -0.05974 -0.04694 0.06937 D70 D71 D72 D73 D74 1 0.05533 -0.03169 0.11928 0.10524 0.01822 D75 D76 D77 1 0.08000 0.06596 -0.02106 RFO step: Lambda0=7.930335783D-07 Lambda=-6.23939398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.033 Iteration 1 RMS(Cart)= 0.03040918 RMS(Int)= 0.00061250 Iteration 2 RMS(Cart)= 0.00062614 RMS(Int)= 0.00028138 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00028138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66517 -0.00021 0.00000 0.00010 0.00024 2.66541 R2 2.06469 -0.00004 0.00000 -0.00015 -0.00015 2.06453 R3 2.81284 0.00019 0.00000 -0.00064 -0.00057 2.81228 R4 2.06457 -0.00001 0.00000 0.00042 0.00042 2.06498 R5 2.80959 0.00055 0.00000 0.00382 0.00387 2.81346 R6 5.44914 -0.00028 0.00000 0.02153 0.02143 5.47056 R7 2.30552 0.00081 0.00000 0.00256 0.00295 2.30847 R8 2.66469 -0.00028 0.00000 -0.00118 -0.00110 2.66359 R9 4.53883 0.00001 0.00000 0.03335 0.03321 4.57205 R10 5.08414 0.00042 0.00000 -0.04082 -0.04083 5.04331 R11 2.30676 -0.00031 0.00000 0.00028 0.00091 2.30767 R12 2.66366 -0.00025 0.00000 0.00038 0.00053 2.66419 R13 4.57562 -0.00016 0.00000 0.02935 0.02929 4.60491 R14 5.05065 0.00013 0.00000 0.14569 0.14550 5.19615 R15 2.63820 0.00019 0.00000 0.00156 0.00153 2.63973 R16 2.07783 0.00002 0.00000 -0.00015 -0.00015 2.07767 R17 2.63521 -0.00031 0.00000 0.00029 0.00029 2.63549 R18 2.07755 0.00003 0.00000 0.00029 0.00029 2.07784 R19 2.63651 -0.00049 0.00000 -0.00162 -0.00164 2.63487 R20 2.81586 -0.00055 0.00000 -0.00194 -0.00193 2.81393 R21 2.08268 -0.00003 0.00000 0.00057 0.00057 2.08325 R22 2.12176 0.00041 0.00000 0.00257 0.00251 2.12427 R23 2.12875 -0.00010 0.00000 0.00000 0.00000 2.12875 R24 2.88306 -0.00266 0.00000 -0.01529 -0.01554 2.86753 R25 2.81457 0.00042 0.00000 0.00221 0.00223 2.81680 R26 2.08340 -0.00003 0.00000 -0.00090 -0.00090 2.08250 R27 2.12763 -0.00080 0.00000 -0.00570 -0.00583 2.12180 R28 2.12900 -0.00047 0.00000 -0.00126 -0.00126 2.12774 A1 2.19983 -0.00004 0.00000 0.00371 0.00376 2.20358 A2 1.86587 0.00005 0.00000 0.00170 0.00170 1.86757 A3 2.10217 -0.00006 0.00000 -0.00428 -0.00426 2.09791 A4 2.19845 0.00026 0.00000 -0.00152 -0.00145 2.19700 A5 1.86878 -0.00025 0.00000 -0.00180 -0.00179 1.86699 A6 1.71687 -0.00026 0.00000 0.02418 0.02384 1.74071 A7 2.10295 0.00003 0.00000 -0.00360 -0.00372 2.09923 A8 2.23566 -0.00002 0.00000 -0.01837 -0.01808 2.21758 A9 2.35335 0.00008 0.00000 -0.00021 -0.00036 2.35299 A10 1.90301 0.00015 0.00000 0.00015 -0.00012 1.90289 A11 2.02682 -0.00023 0.00000 0.00007 0.00049 2.02730 A12 1.52025 0.00008 0.00000 0.04937 0.04880 1.56906 A13 2.35337 0.00001 0.00000 -0.00106 -0.00145 2.35192 A14 1.90369 0.00011 0.00000 -0.00057 -0.00088 1.90281 A15 1.61818 0.00013 0.00000 -0.01024 -0.01050 1.60768 A16 2.02612 -0.00012 0.00000 0.00167 0.00226 2.02838 A17 1.55519 -0.00043 0.00000 -0.04682 -0.04711 1.50808 A18 1.88328 -0.00006 0.00000 0.00071 0.00099 1.88427 A19 2.10077 0.00028 0.00000 0.00100 0.00104 2.10181 A20 2.06300 -0.00041 0.00000 -0.00223 -0.00231 2.06068 A21 2.10705 0.00013 0.00000 0.00107 0.00111 2.10816 A22 2.10260 -0.00002 0.00000 -0.00184 -0.00180 2.10080 A23 2.06068 -0.00008 0.00000 0.00124 0.00113 2.06181 A24 2.10722 0.00014 0.00000 0.00018 0.00023 2.10745 A25 2.08474 0.00037 0.00000 0.00712 0.00708 2.09182 A26 2.10528 -0.00031 0.00000 -0.00406 -0.00403 2.10125 A27 2.02220 -0.00009 0.00000 -0.00095 -0.00097 2.02123 A28 1.93018 -0.00059 0.00000 -0.00418 -0.00402 1.92616 A29 1.86937 0.00028 0.00000 0.00336 0.00324 1.87261 A30 1.98430 -0.00019 0.00000 -0.00428 -0.00448 1.97983 A31 1.85504 0.00001 0.00000 -0.00249 -0.00236 1.85269 A32 1.91705 0.00066 0.00000 0.00543 0.00509 1.92214 A33 1.90262 -0.00016 0.00000 0.00228 0.00268 1.90530 A34 1.84926 -0.00025 0.00000 0.01336 0.01321 1.86247 A35 2.19026 -0.00024 0.00000 -0.01301 -0.01315 2.17710 A36 2.09390 -0.00035 0.00000 -0.00790 -0.00788 2.08602 A37 2.10007 0.00018 0.00000 0.00445 0.00444 2.10451 A38 2.02147 0.00019 0.00000 0.00108 0.00105 2.02252 A39 1.97590 0.00073 0.00000 0.00994 0.00980 1.98569 A40 1.92912 -0.00050 0.00000 -0.00968 -0.01011 1.91901 A41 1.91159 -0.00058 0.00000 -0.00866 -0.00826 1.90333 A42 1.92094 -0.00016 0.00000 0.00420 0.00445 1.92539 A43 1.87248 0.00011 0.00000 -0.00137 -0.00149 1.87099 A44 1.84858 0.00040 0.00000 0.00544 0.00548 1.85406 A45 0.92836 0.00028 0.00000 0.00223 0.00223 0.93059 A46 1.33026 -0.00009 0.00000 -0.00918 -0.00893 1.32134 A47 1.87052 0.00006 0.00000 -0.01184 -0.01200 1.85852 A48 2.19635 0.00020 0.00000 0.00629 0.00585 2.20220 D1 -0.01296 0.00001 0.00000 0.03801 0.03806 0.02510 D2 2.63075 0.00006 0.00000 0.02285 0.02303 2.65378 D3 -2.65371 0.00010 0.00000 0.03505 0.03486 -2.61884 D4 -2.65154 0.00011 0.00000 0.03715 0.03707 -2.61447 D5 -0.00782 0.00015 0.00000 0.02199 0.02203 0.01421 D6 0.99090 0.00019 0.00000 0.03419 0.03387 1.02477 D7 -3.14086 -0.00013 0.00000 -0.03660 -0.03647 3.10585 D8 -0.00231 -0.00013 0.00000 -0.01928 -0.01931 -0.02161 D9 -1.57297 0.00027 0.00000 0.03387 0.03420 -1.53877 D10 0.46990 -0.00005 0.00000 -0.04003 -0.04002 0.42988 D11 -2.67473 -0.00005 0.00000 -0.02271 -0.02286 -2.69759 D12 2.03779 0.00036 0.00000 0.03044 0.03065 2.06844 D13 -3.12116 -0.00033 0.00000 -0.02012 -0.02030 -3.14147 D14 0.01552 -0.00012 0.00000 -0.01788 -0.01793 -0.00240 D15 -0.44474 -0.00021 0.00000 -0.03361 -0.03359 -0.47833 D16 2.69195 0.00001 0.00000 -0.03136 -0.03121 2.66073 D17 -2.24525 0.00014 0.00000 0.01370 0.01362 -2.23163 D18 1.25440 0.00006 0.00000 -0.02458 -0.02467 1.22973 D19 1.41285 0.00012 0.00000 0.00308 0.00311 1.41595 D20 -1.37069 0.00003 0.00000 -0.03520 -0.03518 -1.40587 D21 -0.01693 0.00004 0.00000 0.00570 0.00575 -0.01117 D22 3.12079 0.00020 0.00000 0.00747 0.00763 3.12842 D23 -1.62004 0.00028 0.00000 -0.00710 -0.00690 -1.62694 D24 1.84556 0.00008 0.00000 -0.04111 -0.04051 1.80505 D25 0.01203 0.00006 0.00000 0.00806 0.00803 0.02006 D26 -3.13195 0.00006 0.00000 0.02173 0.02161 -3.11035 D27 1.62758 0.00004 0.00000 -0.01895 -0.01928 1.60830 D28 0.09015 0.00010 0.00000 -0.04856 -0.04899 0.04116 D29 -1.81318 0.00001 0.00000 -0.04589 -0.04693 -1.86011 D30 -0.00289 -0.00001 0.00000 0.00153 0.00153 -0.00136 D31 -2.97531 -0.00022 0.00000 0.00434 0.00438 -2.97093 D32 2.97159 -0.00005 0.00000 0.00059 0.00053 2.97211 D33 -0.00083 -0.00026 0.00000 0.00340 0.00338 0.00255 D34 0.59803 -0.00019 0.00000 -0.00130 -0.00123 0.59680 D35 -2.94666 -0.00010 0.00000 -0.00781 -0.00774 -2.95440 D36 -2.71130 -0.00022 0.00000 -0.00226 -0.00225 -2.71355 D37 0.02719 -0.00012 0.00000 -0.00876 -0.00875 0.01844 D38 -0.60379 0.00010 0.00000 0.00632 0.00623 -0.59756 D39 2.94981 0.00019 0.00000 0.00069 0.00063 2.95044 D40 2.70744 -0.00010 0.00000 0.00934 0.00930 2.71674 D41 -0.02213 -0.00001 0.00000 0.00371 0.00369 -0.01844 D42 2.75575 0.00029 0.00000 -0.02487 -0.02512 2.73063 D43 -1.51318 0.00015 0.00000 -0.02811 -0.02819 -1.54137 D44 0.58964 0.00002 0.00000 -0.02557 -0.02536 0.56428 D45 -0.77885 0.00015 0.00000 -0.02033 -0.02058 -0.79943 D46 1.23541 0.00001 0.00000 -0.02358 -0.02365 1.21176 D47 -2.94496 -0.00012 0.00000 -0.02104 -0.02082 -2.96578 D48 -0.75537 0.00026 0.00000 0.03351 0.03391 -0.72146 D49 -0.38647 0.00008 0.00000 0.04159 0.04067 -0.34580 D50 -2.77857 0.00022 0.00000 0.03305 0.03343 -2.74514 D51 -2.40967 0.00004 0.00000 0.04114 0.04019 -2.36948 D52 1.44882 0.00007 0.00000 0.02893 0.02893 1.47775 D53 1.81772 -0.00011 0.00000 0.03701 0.03569 1.85340 D54 -0.02006 0.00005 0.00000 0.03132 0.03132 0.01127 D55 2.14409 0.00000 0.00000 0.03675 0.03660 2.18069 D56 -2.10880 -0.00016 0.00000 0.03260 0.03263 -2.07617 D57 -2.19324 0.00046 0.00000 0.03576 0.03598 -2.15727 D58 -0.02910 0.00040 0.00000 0.04119 0.04126 0.01216 D59 2.00120 0.00024 0.00000 0.03704 0.03728 2.03848 D60 2.06394 0.00017 0.00000 0.03441 0.03441 2.09834 D61 -2.05510 0.00011 0.00000 0.03984 0.03968 -2.01542 D62 -0.02480 -0.00004 0.00000 0.03569 0.03571 0.01091 D63 -0.55964 -0.00002 0.00000 -0.01992 -0.02013 -0.57976 D64 -2.72825 0.00023 0.00000 -0.01772 -0.01750 -2.74575 D65 1.55137 -0.00022 0.00000 -0.02555 -0.02544 1.52592 D66 2.96760 -0.00011 0.00000 -0.01457 -0.01480 2.95280 D67 0.79899 0.00013 0.00000 -0.01238 -0.01217 0.78682 D68 -1.20458 -0.00031 0.00000 -0.02020 -0.02012 -1.22470 D69 -1.49294 -0.00050 0.00000 -0.00168 -0.00117 -1.49411 D70 -1.46338 -0.00045 0.00000 0.02109 0.02122 -1.44216 D71 -1.84638 -0.00055 0.00000 0.03377 0.03465 -1.81173 D72 0.70247 -0.00004 0.00000 0.00718 0.00736 0.70983 D73 0.73203 0.00001 0.00000 0.02996 0.02974 0.76177 D74 0.34903 -0.00009 0.00000 0.04264 0.04318 0.39220 D75 2.72116 0.00022 0.00000 0.01058 0.01081 2.73198 D76 2.75072 0.00027 0.00000 0.03336 0.03320 2.78392 D77 2.36772 0.00017 0.00000 0.04604 0.04663 2.41435 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.172393 0.001800 NO RMS Displacement 0.030523 0.001200 NO Predicted change in Energy=-4.837146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602203 -3.462075 -0.428819 2 6 0 -0.759120 -3.095163 -0.468993 3 1 0 1.095944 -4.026962 0.365339 4 1 0 -1.502881 -3.308270 0.302686 5 6 0 -0.848818 -1.845507 -1.273290 6 8 0 -1.759186 -1.109021 -1.621289 7 6 0 1.354190 -2.428476 -1.190993 8 8 0 2.533068 -2.234641 -1.443817 9 8 0 0.444000 -1.479146 -1.698875 10 6 0 -1.387250 -5.590486 -1.066756 11 6 0 -0.034223 -5.937486 -1.052466 12 1 0 -2.095499 -6.082679 -0.384896 13 1 0 0.335336 -6.705580 -0.357871 14 6 0 0.854733 -5.147884 -1.780747 15 6 0 0.416421 -4.526330 -3.060930 16 1 0 1.942887 -5.272731 -1.655675 17 1 0 1.044208 -3.622989 -3.292209 18 1 0 0.622494 -5.269669 -3.881873 19 6 0 -1.770940 -4.475583 -1.811605 20 6 0 -1.055543 -4.158169 -3.080189 21 1 0 -1.175244 -3.070931 -3.333724 22 1 0 -2.786766 -4.059399 -1.715098 23 1 0 -1.567061 -4.731417 -3.903297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410475 0.000000 3 H 1.092503 2.237324 0.000000 4 H 2.233860 1.092741 2.697097 0.000000 5 C 2.330641 1.488819 3.350515 2.247482 0.000000 6 O 3.540481 2.504532 4.540136 2.933269 1.221591 7 C 1.488194 2.330630 2.245889 3.341851 2.280323 8 O 2.503009 3.539672 2.924172 4.526790 3.408469 9 O 2.360102 2.360427 3.343259 3.338006 1.409511 10 C 2.982453 2.641686 3.265234 2.664067 3.789121 11 C 2.630900 2.990772 2.633923 3.302449 4.178113 12 H 3.761262 3.273871 3.869642 2.919128 4.505229 13 H 3.255238 3.774293 2.876899 3.918812 5.085324 14 C 2.175646 2.922137 2.433173 3.644614 3.750373 15 C 2.845200 3.185635 3.528518 4.059717 3.461691 16 H 2.565362 3.667541 2.520664 4.423528 4.436857 17 H 2.901770 3.391333 3.680153 4.417010 3.289229 18 H 3.897614 4.276106 4.450537 5.086731 4.549105 19 C 2.927645 2.175304 3.627584 2.429959 2.838555 20 C 3.203504 2.834818 4.064206 3.516572 2.942113 21 H 3.427942 2.894897 4.444699 3.658845 2.419423 22 H 3.673748 2.567854 4.405077 2.506792 2.975257 23 H 4.288232 3.889028 5.080266 4.440693 3.970049 6 7 8 9 10 6 O 0.000000 7 C 3.408699 0.000000 8 O 4.440941 1.221165 0.000000 9 O 2.235405 1.409829 2.236076 0.000000 10 C 4.530936 4.186793 5.174240 4.544906 0.000000 11 C 5.158792 3.776246 4.522742 4.530269 1.396888 12 H 5.136054 5.089533 6.111656 5.419235 1.099456 13 H 6.107759 4.475016 5.098881 5.396824 2.171003 14 C 4.813566 2.827092 3.378951 3.692566 2.394194 15 C 4.299283 2.962612 3.513842 3.337856 2.891779 16 H 5.571625 2.941475 3.102126 4.079193 3.396705 17 H 4.119591 2.436814 2.749685 2.737705 3.838708 18 H 5.300343 3.981029 4.336566 4.377831 3.473741 19 C 3.371957 3.787115 4.866371 3.727908 1.394643 20 C 3.452652 3.516776 4.388143 3.366574 2.493085 21 H 2.668803 3.376697 4.245316 2.797938 3.395916 22 H 3.125613 4.481307 5.630627 4.134708 2.173297 23 H 4.285584 4.603676 5.393884 4.413740 2.969225 11 12 13 14 15 11 C 0.000000 12 H 2.171541 0.000000 13 H 1.099547 2.509521 0.000000 14 C 1.394313 3.395013 2.172732 0.000000 15 C 2.495670 3.986618 3.473072 1.489065 0.000000 16 H 2.171342 4.310390 2.514273 1.102411 2.204984 17 H 3.396522 4.935616 4.314534 2.155394 1.124114 18 H 2.980403 4.503035 3.816135 2.117427 1.126484 19 C 2.393667 2.173384 3.394500 2.710553 2.519511 20 C 2.884567 3.471290 3.979304 2.513412 1.517429 21 H 3.837083 4.314288 4.934392 3.293369 2.173937 22 H 3.397467 2.518124 4.311827 3.801266 3.505666 23 H 3.454190 3.805825 4.481794 3.247114 2.164680 16 17 18 19 20 16 H 0.000000 17 H 2.491489 0.000000 18 H 2.588321 1.799194 0.000000 19 C 3.801615 3.293048 3.262684 0.000000 20 C 3.501725 2.177229 2.166550 1.490587 0.000000 21 H 4.169714 2.287458 2.892539 2.155167 1.122807 22 H 4.883167 4.165825 4.216956 1.102009 2.206889 23 H 4.202923 2.901855 2.254845 2.117119 1.125953 21 22 23 21 H 0.000000 22 H 2.488779 0.000000 23 H 1.798652 2.593743 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 -0.306788 -0.718206 -1.090675 2 6 0 -0.286028 0.691996 -1.109104 3 1 0 0.045215 -1.380000 -1.885461 4 1 0 0.066351 1.316584 -1.933605 5 6 0 -1.404370 1.154436 -0.241901 6 8 0 -1.839226 2.245572 0.093666 7 6 0 -1.449547 -1.125401 -0.228692 8 8 0 -1.938256 -2.194255 0.102909 9 8 0 -2.077470 0.030580 0.278297 10 6 0 2.321736 0.633212 -0.691232 11 6 0 2.285943 -0.762496 -0.646359 12 1 0 2.938641 1.150561 -1.439953 13 1 0 2.873745 -1.356868 -1.360652 14 6 0 1.337741 -1.369745 0.175995 15 6 0 0.950511 -0.725935 1.461638 16 1 0 1.152938 -2.454403 0.107615 17 1 0 -0.070856 -1.071144 1.779871 18 1 0 1.665730 -1.095113 2.249759 19 6 0 1.408460 1.338582 0.091971 20 6 0 0.998677 0.790043 1.415992 21 1 0 0.005587 1.214336 1.723306 22 1 0 1.278381 2.424927 -0.039783 23 1 0 1.745881 1.157037 2.174129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187464 0.8788672 0.6744445 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 424.4783124167 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= 0.970D+00 DiagD=T ESCF= 228.248880 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 47.013933 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.559D-01 DiagD=T ESCF= 7.996278 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.338D-01 DiagD=F ESCF= -3.248406 Diff=-0.112D+02 RMSDP= 0.585D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.195301 Diff= 0.205D+01 RMSDP= 0.249D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.315974 Diff=-0.121D+00 RMSDP= 0.340D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.457272 Diff=-0.141D+00 RMSDP= 0.298D-03. It= 8 PL= 0.140D-02 DiagD=F ESCF= -1.371101 Diff= 0.862D-01 RMSDP= 0.190D-03. It= 9 PL= 0.867D-03 DiagD=F ESCF= -1.371760 Diff=-0.659D-03 RMSDP= 0.244D-03. It= 10 PL= 0.196D-03 DiagD=F ESCF= -1.372467 Diff=-0.707D-03 RMSDP= 0.364D-04. It= 11 PL= 0.931D-04 DiagD=F ESCF= -1.372095 Diff= 0.372D-03 RMSDP= 0.225D-04. It= 12 PL= 0.694D-04 DiagD=F ESCF= -1.372104 Diff=-0.842D-05 RMSDP= 0.369D-04. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.372119 Diff=-0.147D-04 RMSDP= 0.652D-05. It= 14 PL= 0.116D-04 DiagD=F ESCF= -1.372111 Diff= 0.706D-05 RMSDP= 0.433D-05. It= 15 PL= 0.809D-05 DiagD=F ESCF= -1.372112 Diff=-0.288D-06 RMSDP= 0.858D-05. It= 16 PL= 0.146D-05 DiagD=F ESCF= -1.372112 Diff=-0.730D-06 RMSDP= 0.123D-05. It= 17 PL= 0.232D-05 DiagD=F ESCF= -1.372112 Diff= 0.395D-06 RMSDP= 0.768D-06. It= 18 PL= 0.147D-05 DiagD=F ESCF= -1.372112 Diff=-0.924D-08 RMSDP= 0.146D-05. It= 19 PL= 0.360D-06 DiagD=F ESCF= -1.372112 Diff=-0.216D-07 RMSDP= 0.242D-06. 4-point extrapolation. It= 20 PL= 0.451D-06 DiagD=F ESCF= -1.372112 Diff= 0.109D-07 RMSDP= 0.155D-06. It= 21 PL= 0.349D-06 DiagD=F ESCF= -1.372112 Diff= 0.806D-09 RMSDP= 0.659D-06. It= 22 PL= 0.215D-06 DiagD=F ESCF= -1.372112 Diff=-0.495D-08 RMSDP= 0.506D-07. Energy= -0.050425178091 NIter= 23. Dipole moment= 2.071984 -0.038755 -0.700028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000943510 0.001199881 -0.000355771 2 6 0.001290046 0.000147261 0.000504484 3 1 -0.000378015 -0.000191756 -0.000051250 4 1 -0.000211708 -0.000555379 -0.000585656 5 6 -0.001342276 0.000726314 -0.000191706 6 8 0.002000783 -0.001319553 0.000689975 7 6 0.000877967 0.000101317 -0.000093083 8 8 -0.001830488 -0.000268364 -0.000213743 9 8 0.000204193 0.000093515 -0.000327135 10 6 -0.000927915 0.001250282 -0.000440193 11 6 0.000851646 0.000449827 -0.000215750 12 1 0.000041502 0.000010985 -0.000018429 13 1 0.000003646 -0.000044217 -0.000093671 14 6 0.000662531 -0.001400858 0.000764676 15 6 0.002491422 -0.000753557 0.000294419 16 1 -0.000031191 0.000147469 0.000132043 17 1 0.000107347 0.000158802 0.000444755 18 1 0.000151144 -0.000085948 0.000023804 19 6 0.000809930 -0.001112932 -0.000166529 20 6 -0.003103877 0.000518614 -0.000036118 21 1 -0.000406674 0.000924002 0.000014377 22 1 0.000158558 0.000146925 0.000176051 23 1 -0.000475062 -0.000142628 -0.000255549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003103877 RMS 0.000810001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002793961 RMS 0.000426392 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 Eigenvalues --- -0.21580 -0.00351 0.00156 0.00357 0.00622 Eigenvalues --- 0.00897 0.01240 0.01449 0.01478 0.01674 Eigenvalues --- 0.02053 0.02321 0.02570 0.02751 0.02832 Eigenvalues --- 0.02931 0.03163 0.03193 0.03576 0.03711 Eigenvalues --- 0.03934 0.04246 0.04312 0.04996 0.05568 Eigenvalues --- 0.06012 0.06643 0.07796 0.09143 0.10397 Eigenvalues --- 0.10789 0.11061 0.11201 0.12173 0.13127 Eigenvalues --- 0.14213 0.15572 0.16455 0.19287 0.23965 Eigenvalues --- 0.27407 0.28107 0.28866 0.29519 0.31713 Eigenvalues --- 0.33358 0.33709 0.34664 0.35542 0.35860 Eigenvalues --- 0.36215 0.36500 0.37371 0.39199 0.41939 Eigenvalues --- 0.44148 0.48699 0.52493 0.69303 0.72375 Eigenvalues --- 0.79381 0.97186 1.058581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15425 -0.01004 -0.01528 -0.00466 -0.04710 R6 R7 R8 R9 R10 1 0.22035 0.03217 0.01093 0.04874 -0.06763 R11 R12 R13 R14 R15 1 -0.00526 0.01316 0.13768 -0.00481 0.17041 R16 R17 R18 R19 R20 1 0.00009 -0.14073 -0.00120 -0.14066 -0.01750 R21 R22 R23 R24 R25 1 -0.00664 0.03863 -0.00377 0.00935 -0.00711 R26 R27 R28 A1 A2 1 -0.00018 0.06640 -0.00580 0.06071 0.02262 A3 A4 A5 A6 A7 1 0.00279 0.02830 0.04431 0.02930 -0.00705 A8 A9 A10 A11 A12 1 -0.08776 -0.01121 -0.02813 0.03933 -0.02214 A13 A14 A15 A16 A17 1 -0.00556 -0.02887 0.11059 0.03423 -0.03992 A18 A19 A20 A21 A22 1 -0.00812 -0.03297 0.01826 0.02067 -0.03111 A23 A24 A25 A26 A27 1 0.00841 0.03071 0.04125 0.01514 0.00265 A28 A29 A30 A31 A32 1 0.05955 -0.06022 0.04112 0.01410 -0.04974 A33 A34 A35 A36 A37 1 -0.00732 0.23330 0.18787 0.05943 0.00828 A38 A39 A40 A41 A42 1 -0.00411 -0.00219 -0.01698 0.00718 0.08400 A43 A44 A45 A46 A47 1 -0.05939 -0.01557 -0.02460 0.27341 0.23805 A48 D1 D2 D3 D4 1 0.22194 0.01154 0.13881 0.09376 -0.16171 D5 D6 D7 D8 D9 1 -0.03444 -0.07949 0.05411 0.07208 0.07688 D10 D11 D12 D13 D14 1 -0.12603 -0.10806 -0.10327 -0.00594 -0.01328 D15 D16 D17 D18 D19 1 0.12402 0.11667 -0.05895 -0.00933 -0.02315 D20 D21 D22 D23 D24 1 0.02646 0.05839 0.05252 -0.02565 -0.01709 D25 D26 D27 D28 D29 1 -0.08065 -0.06618 0.02441 -0.08039 -0.04482 D30 D31 D32 D33 D34 1 0.02198 -0.03320 0.06376 0.00858 -0.15772 D35 D36 D37 D38 D39 1 0.01864 -0.12117 0.05519 0.15289 -0.01402 D40 D41 D42 D43 D44 1 0.10386 -0.06305 -0.12808 -0.11399 -0.13917 D45 D46 D47 D48 D49 1 0.03375 0.04784 0.02267 -0.14665 -0.05988 D50 D51 D52 D53 D54 1 -0.11338 -0.02661 -0.08669 0.00008 -0.00882 D55 D56 D57 D58 D59 1 0.08716 0.06299 -0.07909 0.01688 -0.00729 D60 D61 D62 D63 D64 1 -0.06364 0.03233 0.00816 0.15341 0.11176 D65 D66 D67 D68 D69 1 0.11978 -0.01686 -0.05851 -0.05050 0.06980 D70 D71 D72 D73 D74 1 0.05724 -0.02679 0.11531 0.10275 0.01872 D75 D76 D77 1 0.07893 0.06637 -0.01766 RFO step: Lambda0=2.210546660D-06 Lambda=-3.52476621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.02058599 RMS(Int)= 0.00039978 Iteration 2 RMS(Cart)= 0.00046739 RMS(Int)= 0.00012459 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66541 -0.00130 0.00000 -0.00341 -0.00340 2.66201 R2 2.06453 -0.00011 0.00000 0.00001 0.00001 2.06454 R3 2.81228 -0.00015 0.00000 -0.00398 -0.00403 2.80825 R4 2.06498 -0.00016 0.00000 -0.00096 -0.00096 2.06403 R5 2.81346 -0.00025 0.00000 0.00090 0.00102 2.81448 R6 5.47056 -0.00024 0.00000 0.02880 0.02865 5.49921 R7 2.30847 -0.00193 0.00000 -0.00479 -0.00478 2.30369 R8 2.66359 -0.00001 0.00000 0.00115 0.00112 2.66471 R9 4.57205 0.00025 0.00000 0.04945 0.04951 4.62156 R10 5.04331 -0.00052 0.00000 0.05187 0.05198 5.09528 R11 2.30767 -0.00127 0.00000 -0.00066 -0.00081 2.30686 R12 2.66419 -0.00021 0.00000 -0.00182 -0.00186 2.66233 R13 4.60491 0.00013 0.00000 0.10078 0.10077 4.70569 R14 5.19615 -0.00071 0.00000 0.16023 0.16025 5.35641 R15 2.63973 0.00090 0.00000 0.00272 0.00271 2.64244 R16 2.07767 -0.00004 0.00000 -0.00007 -0.00007 2.07760 R17 2.63549 -0.00087 0.00000 -0.00269 -0.00269 2.63280 R18 2.07784 -0.00003 0.00000 -0.00038 -0.00038 2.07747 R19 2.63487 -0.00071 0.00000 0.00010 0.00010 2.63497 R20 2.81393 0.00073 0.00000 0.00157 0.00156 2.81548 R21 2.08325 -0.00003 0.00000 -0.00066 -0.00066 2.08260 R22 2.12427 -0.00017 0.00000 -0.00281 -0.00278 2.12149 R23 2.12875 0.00007 0.00000 0.00142 0.00142 2.13017 R24 2.86753 0.00279 0.00000 0.01544 0.01549 2.88301 R25 2.81680 -0.00064 0.00000 -0.00368 -0.00366 2.81314 R26 2.08250 -0.00008 0.00000 0.00029 0.00029 2.08279 R27 2.12180 0.00076 0.00000 0.00326 0.00325 2.12505 R28 2.12774 0.00048 0.00000 0.00239 0.00239 2.13013 A1 2.20358 -0.00053 0.00000 -0.01040 -0.01059 2.19300 A2 1.86757 0.00032 0.00000 0.00685 0.00687 1.87444 A3 2.09791 0.00024 0.00000 0.01226 0.01226 2.11017 A4 2.19700 0.00013 0.00000 0.01307 0.01307 2.21007 A5 1.86699 -0.00004 0.00000 -0.00633 -0.00645 1.86054 A6 1.74071 0.00019 0.00000 0.01950 0.01968 1.76039 A7 2.09923 -0.00007 0.00000 -0.00972 -0.00960 2.08964 A8 2.21758 -0.00039 0.00000 -0.02960 -0.02975 2.18783 A9 2.35299 -0.00005 0.00000 -0.00053 -0.00043 2.35256 A10 1.90289 0.00012 0.00000 0.00289 0.00281 1.90570 A11 2.02730 -0.00007 0.00000 -0.00239 -0.00251 2.02480 A12 1.56906 0.00012 0.00000 0.01643 0.01656 1.58561 A13 2.35192 0.00026 0.00000 0.00056 0.00061 2.35254 A14 1.90281 -0.00009 0.00000 -0.00243 -0.00253 1.90028 A15 1.60768 -0.00031 0.00000 -0.00409 -0.00402 1.60366 A16 2.02838 -0.00017 0.00000 0.00176 0.00177 2.03015 A17 1.50808 0.00059 0.00000 -0.03108 -0.03140 1.47668 A18 1.88427 -0.00032 0.00000 -0.00149 -0.00163 1.88264 A19 2.10181 -0.00030 0.00000 -0.00194 -0.00193 2.09987 A20 2.06068 0.00048 0.00000 0.00181 0.00179 2.06248 A21 2.10816 -0.00018 0.00000 0.00030 0.00031 2.10848 A22 2.10080 -0.00003 0.00000 0.00018 0.00019 2.10099 A23 2.06181 0.00010 0.00000 -0.00196 -0.00198 2.05983 A24 2.10745 -0.00009 0.00000 0.00123 0.00123 2.10868 A25 2.09182 -0.00045 0.00000 -0.00789 -0.00791 2.08390 A26 2.10125 0.00030 0.00000 0.00442 0.00441 2.10565 A27 2.02123 0.00022 0.00000 0.00174 0.00176 2.02299 A28 1.92616 0.00026 0.00000 0.01433 0.01447 1.94062 A29 1.87261 -0.00025 0.00000 -0.01171 -0.01172 1.86089 A30 1.97983 0.00019 0.00000 0.00527 0.00519 1.98502 A31 1.85269 0.00017 0.00000 0.00120 0.00116 1.85385 A32 1.92214 -0.00062 0.00000 -0.00368 -0.00386 1.91828 A33 1.90530 0.00027 0.00000 -0.00617 -0.00611 1.89920 A34 1.86247 0.00008 0.00000 -0.03441 -0.03446 1.82801 A35 2.17710 -0.00011 0.00000 -0.05056 -0.05018 2.12692 A36 2.08602 0.00033 0.00000 0.00407 0.00407 2.09009 A37 2.10451 -0.00011 0.00000 -0.00393 -0.00393 2.10059 A38 2.02252 -0.00018 0.00000 0.00053 0.00052 2.02305 A39 1.98569 -0.00070 0.00000 -0.01043 -0.01042 1.97527 A40 1.91901 0.00023 0.00000 0.01889 0.01883 1.93783 A41 1.90333 0.00035 0.00000 0.00146 0.00148 1.90481 A42 1.92539 0.00018 0.00000 0.00350 0.00345 1.92884 A43 1.87099 0.00007 0.00000 -0.00038 -0.00042 1.87057 A44 1.85406 -0.00009 0.00000 -0.01404 -0.01395 1.84011 A45 0.93059 -0.00037 0.00000 -0.00822 -0.00810 0.92249 A46 1.32134 -0.00015 0.00000 -0.01290 -0.01261 1.30873 A47 1.85852 -0.00017 0.00000 -0.01781 -0.01793 1.84059 A48 2.20220 -0.00045 0.00000 -0.00623 -0.00695 2.19525 D1 0.02510 -0.00001 0.00000 0.03356 0.03356 0.05866 D2 2.65378 0.00002 0.00000 0.02365 0.02363 2.67741 D3 -2.61884 0.00023 0.00000 0.03773 0.03750 -2.58134 D4 -2.61447 -0.00017 0.00000 0.01125 0.01136 -2.60311 D5 0.01421 -0.00015 0.00000 0.00135 0.00144 0.01565 D6 1.02477 0.00007 0.00000 0.01542 0.01530 1.04008 D7 3.10585 -0.00004 0.00000 -0.02782 -0.02783 3.07802 D8 -0.02161 0.00003 0.00000 -0.01765 -0.01771 -0.03933 D9 -1.53877 -0.00048 0.00000 0.01668 0.01689 -1.52188 D10 0.42988 0.00008 0.00000 -0.04082 -0.04098 0.38889 D11 -2.69759 0.00015 0.00000 -0.03065 -0.03087 -2.72846 D12 2.06844 -0.00037 0.00000 0.00367 0.00374 2.07218 D13 -3.14147 0.00022 0.00000 0.03155 0.03144 -3.11003 D14 -0.00240 0.00022 0.00000 0.01538 0.01531 0.01290 D15 -0.47833 0.00031 0.00000 0.03028 0.03025 -0.44808 D16 2.66073 0.00031 0.00000 0.01411 0.01411 2.67485 D17 -2.23163 0.00034 0.00000 0.02240 0.02235 -2.20929 D18 1.22973 0.00022 0.00000 -0.02266 -0.02304 1.20669 D19 1.41595 0.00037 0.00000 0.00902 0.00918 1.42513 D20 -1.40587 0.00025 0.00000 -0.03604 -0.03621 -1.44208 D21 -0.01117 -0.00019 0.00000 -0.02639 -0.02637 -0.03754 D22 3.12842 -0.00020 0.00000 -0.03917 -0.03911 3.08932 D23 -1.62694 -0.00010 0.00000 -0.02575 -0.02570 -1.65263 D24 1.80505 0.00020 0.00000 -0.03859 -0.03867 1.76638 D25 0.02006 0.00010 0.00000 0.02717 0.02710 0.04717 D26 -3.11035 0.00015 0.00000 0.03522 0.03512 -3.07523 D27 1.60830 -0.00003 0.00000 0.01230 0.01227 1.62057 D28 0.04116 -0.00040 0.00000 -0.02812 -0.02791 0.01325 D29 -1.86011 -0.00034 0.00000 -0.02536 -0.02535 -1.88546 D30 -0.00136 0.00011 0.00000 0.00006 0.00008 -0.00128 D31 -2.97093 0.00028 0.00000 0.00356 0.00358 -2.96735 D32 2.97211 0.00007 0.00000 0.00126 0.00128 2.97340 D33 0.00255 0.00023 0.00000 0.00476 0.00478 0.00733 D34 0.59680 0.00024 0.00000 0.00637 0.00640 0.60319 D35 -2.95440 0.00031 0.00000 0.00838 0.00839 -2.94601 D36 -2.71355 0.00018 0.00000 0.00735 0.00738 -2.70617 D37 0.01844 0.00025 0.00000 0.00936 0.00938 0.02781 D38 -0.59756 -0.00004 0.00000 -0.01188 -0.01185 -0.60942 D39 2.95044 -0.00028 0.00000 -0.00737 -0.00735 2.94309 D40 2.71674 0.00012 0.00000 -0.00825 -0.00823 2.70852 D41 -0.01844 -0.00012 0.00000 -0.00375 -0.00372 -0.02216 D42 2.73063 -0.00054 0.00000 0.02524 0.02530 2.75593 D43 -1.54137 -0.00034 0.00000 0.02759 0.02755 -1.51382 D44 0.56428 -0.00006 0.00000 0.01507 0.01507 0.57935 D45 -0.79943 -0.00027 0.00000 0.02167 0.02174 -0.77769 D46 1.21176 -0.00008 0.00000 0.02402 0.02399 1.23575 D47 -2.96578 0.00021 0.00000 0.01150 0.01151 -2.95427 D48 -0.72146 -0.00021 0.00000 0.01423 0.01392 -0.70754 D49 -0.34580 -0.00032 0.00000 -0.00139 -0.00116 -0.34695 D50 -2.74514 -0.00014 0.00000 0.02016 0.01981 -2.72533 D51 -2.36948 -0.00026 0.00000 0.00455 0.00474 -2.36474 D52 1.47775 -0.00023 0.00000 0.02872 0.02840 1.50614 D53 1.85340 -0.00035 0.00000 0.01310 0.01332 1.86673 D54 0.01127 -0.00006 0.00000 -0.00953 -0.00951 0.00175 D55 2.18069 -0.00016 0.00000 0.00212 0.00200 2.18269 D56 -2.07617 0.00006 0.00000 -0.00331 -0.00332 -2.07949 D57 -2.15727 -0.00005 0.00000 -0.02945 -0.02950 -2.18677 D58 0.01216 -0.00016 0.00000 -0.01780 -0.01799 -0.00583 D59 2.03848 0.00006 0.00000 -0.02324 -0.02331 2.01517 D60 2.09834 -0.00006 0.00000 -0.02524 -0.02523 2.07311 D61 -2.01542 -0.00017 0.00000 -0.01359 -0.01372 -2.02914 D62 0.01091 0.00005 0.00000 -0.01903 -0.01904 -0.00813 D63 -0.57976 0.00004 0.00000 -0.00069 -0.00074 -0.58050 D64 -2.74575 0.00012 0.00000 -0.02063 -0.02055 -2.76630 D65 1.52592 0.00009 0.00000 -0.00559 -0.00558 1.52034 D66 2.95280 -0.00004 0.00000 -0.00153 -0.00159 2.95121 D67 0.78682 0.00004 0.00000 -0.02148 -0.02140 0.76542 D68 -1.22470 0.00002 0.00000 -0.00643 -0.00642 -1.23112 D69 -1.49411 0.00033 0.00000 0.00359 0.00355 -1.49056 D70 -1.44216 0.00029 0.00000 0.02579 0.02566 -1.41651 D71 -1.81173 0.00065 0.00000 0.05184 0.05171 -1.76002 D72 0.70983 -0.00028 0.00000 0.00639 0.00646 0.71629 D73 0.76177 -0.00032 0.00000 0.02859 0.02856 0.79034 D74 0.39220 0.00004 0.00000 0.05464 0.05462 0.44682 D75 2.73198 -0.00015 0.00000 -0.00005 0.00001 2.73199 D76 2.78392 -0.00019 0.00000 0.02214 0.02211 2.80604 D77 2.41435 0.00016 0.00000 0.04819 0.04817 2.46252 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.109806 0.001800 NO RMS Displacement 0.020719 0.001200 NO Predicted change in Energy=-2.171290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595002 -3.462428 -0.424979 2 6 0 -0.763179 -3.092362 -0.477553 3 1 0 1.064607 -4.050165 0.367239 4 1 0 -1.522929 -3.292407 0.281223 5 6 0 -0.831976 -1.838970 -1.279092 6 8 0 -1.726576 -1.081352 -1.613477 7 6 0 1.365178 -2.433074 -1.170390 8 8 0 2.550175 -2.234020 -1.385710 9 8 0 0.466066 -1.489144 -1.704652 10 6 0 -1.376537 -5.593304 -1.067600 11 6 0 -0.019812 -5.931596 -1.055191 12 1 0 -2.078961 -6.091573 -0.384187 13 1 0 0.355906 -6.697299 -0.361577 14 6 0 0.861412 -5.131656 -1.781685 15 6 0 0.409968 -4.525628 -3.065700 16 1 0 1.951063 -5.239644 -1.657019 17 1 0 1.028460 -3.626691 -3.329720 18 1 0 0.606806 -5.290464 -3.870028 19 6 0 -1.770836 -4.483144 -1.811328 20 6 0 -1.071322 -4.161033 -3.085300 21 1 0 -1.216921 -3.078330 -3.351984 22 1 0 -2.788295 -4.073345 -1.703588 23 1 0 -1.584344 -4.742966 -3.903091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408676 0.000000 3 H 1.092507 2.229767 0.000000 4 H 2.239031 1.092236 2.697580 0.000000 5 C 2.324089 1.489358 3.346164 2.241535 0.000000 6 O 3.531540 2.502522 4.530760 2.918925 1.219060 7 C 1.486062 2.333364 2.251583 3.344667 2.278654 8 O 2.500939 3.541160 2.928844 4.526480 3.406813 9 O 2.355427 2.363709 3.348105 3.339394 1.410103 10 C 2.973308 2.641794 3.224783 2.671119 3.799513 11 C 2.621441 2.991239 2.595969 3.318235 4.178437 12 H 3.750219 3.276472 3.822827 2.930405 4.521113 13 H 3.244314 3.776424 2.835622 3.941637 5.084905 14 C 2.167475 2.915266 2.414288 3.650138 3.736569 15 C 2.852725 3.182614 3.526995 4.056947 3.457243 16 H 2.552512 3.656374 2.509639 4.429123 4.410524 17 H 2.941494 3.410327 3.721309 4.433987 3.295791 18 H 3.900028 4.268185 4.438734 5.075518 4.549270 19 C 2.925920 2.174535 3.601855 2.420347 2.855939 20 C 3.215897 2.835023 4.061343 3.505986 2.951551 21 H 3.463806 2.910057 4.470173 3.652350 2.445624 22 H 3.668073 2.562535 4.374210 2.480018 2.999970 23 H 4.299603 3.890130 5.072734 4.429037 3.985551 6 7 8 9 10 6 O 0.000000 7 C 3.403296 0.000000 8 O 4.435214 1.220738 0.000000 9 O 2.232104 1.408845 2.236085 0.000000 10 C 4.558313 4.185047 5.177359 4.543693 0.000000 11 C 5.172001 3.764455 4.515102 4.515889 1.398321 12 H 5.170845 5.085747 6.108409 5.422466 1.099420 13 H 6.119056 4.456055 5.077846 5.379671 2.172242 14 C 4.809464 2.812438 3.377131 3.664714 2.394045 15 C 4.305440 2.980505 3.557291 3.328038 2.885123 16 H 5.551425 2.908075 3.076738 4.034071 3.397855 17 H 4.124859 2.490141 2.834488 2.743399 3.843015 18 H 5.315385 4.003480 4.392080 4.377065 3.446587 19 C 3.407828 3.801075 4.889871 3.738869 1.393218 20 C 3.475638 3.548134 4.440408 3.377683 2.493124 21 H 2.696308 3.441358 4.332448 2.841067 3.401320 22 H 3.176065 4.497348 5.655390 4.155594 2.169750 23 H 4.320877 4.637125 5.452179 4.429974 2.967535 11 12 13 14 15 11 C 0.000000 12 H 2.171620 0.000000 13 H 1.099348 2.509181 0.000000 14 C 1.394364 3.394147 2.173357 0.000000 15 C 2.490703 3.979631 3.468625 1.489888 0.000000 16 H 2.173785 4.311262 2.519416 1.102063 2.206621 17 H 3.403666 4.940432 4.323290 2.165465 1.122643 18 H 2.954151 4.472830 3.788320 2.109792 1.127237 19 C 2.394962 2.172261 3.395186 2.711121 2.516180 20 C 2.891696 3.469630 3.986012 2.525268 1.525625 21 H 3.853499 4.316313 4.951086 3.316844 2.196224 22 H 3.396766 2.513407 4.309539 3.800853 3.505539 23 H 3.459933 3.800799 4.486235 3.260853 2.173876 16 17 18 19 20 16 H 0.000000 17 H 2.500149 0.000000 18 H 2.589791 1.799408 0.000000 19 C 3.801136 3.297739 3.247029 0.000000 20 C 3.512577 2.180446 2.169683 1.488651 0.000000 21 H 4.192888 2.311478 2.913398 2.157300 1.124529 22 H 4.880977 4.172700 4.207322 1.102164 2.205633 23 H 4.217894 2.898546 2.258757 2.116072 1.127217 21 22 23 21 H 0.000000 22 H 2.485253 0.000000 23 H 1.791572 2.595324 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 -0.315270 -0.719791 -1.077630 2 6 0 -0.284542 0.688268 -1.105834 3 1 0 0.053423 -1.380640 -1.865612 4 1 0 0.060413 1.316155 -1.930299 5 6 0 -1.401692 1.155718 -0.238854 6 8 0 -1.849624 2.246222 0.071414 7 6 0 -1.457613 -1.122140 -0.216499 8 8 0 -1.963331 -2.187448 0.099048 9 8 0 -2.066890 0.036867 0.303433 10 6 0 2.326251 0.595524 -0.713111 11 6 0 2.268675 -0.799858 -0.643152 12 1 0 2.946354 1.087780 -1.475922 13 1 0 2.841663 -1.416083 -1.350624 14 6 0 1.313214 -1.374882 0.193923 15 6 0 0.960413 -0.698872 1.473887 16 1 0 1.101370 -2.455314 0.145649 17 1 0 -0.052313 -1.019970 1.836669 18 1 0 1.699919 -1.060432 2.243996 19 6 0 1.432841 1.330446 0.063269 20 6 0 1.028299 0.823604 1.403246 21 1 0 0.054126 1.286203 1.721922 22 1 0 1.317516 2.414862 -0.096444 23 1 0 1.792827 1.194200 2.144040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191913 0.8755247 0.6727035 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 424.2200307145 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= 12.557489 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.374409 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.265282 Diff=-0.891D+00 RMSDP= 0.239D-02. It= 4 PL= 0.393D-02 DiagD=F ESCF= -1.401664 Diff=-0.136D+00 RMSDP= 0.297D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.363265 Diff= 0.384D-01 RMSDP= 0.122D-03. It= 6 PL= 0.657D-03 DiagD=F ESCF= -1.363637 Diff=-0.372D-03 RMSDP= 0.120D-03. It= 7 PL= 0.113D-03 DiagD=F ESCF= -1.363863 Diff=-0.226D-03 RMSDP= 0.158D-04. It= 8 PL= 0.492D-04 DiagD=F ESCF= -1.363762 Diff= 0.101D-03 RMSDP= 0.112D-04. It= 9 PL= 0.311D-04 DiagD=F ESCF= -1.363764 Diff=-0.202D-05 RMSDP= 0.186D-04. It= 10 PL= 0.923D-05 DiagD=F ESCF= -1.363768 Diff=-0.379D-05 RMSDP= 0.362D-05. It= 11 PL= 0.766D-05 DiagD=F ESCF= -1.363766 Diff= 0.158D-05 RMSDP= 0.273D-05. 3-point extrapolation. It= 12 PL= 0.542D-05 DiagD=F ESCF= -1.363767 Diff=-0.117D-06 RMSDP= 0.669D-05. It= 13 PL= 0.204D-04 DiagD=F ESCF= -1.363767 Diff=-0.584D-07 RMSDP= 0.319D-05. It= 14 PL= 0.589D-05 DiagD=F ESCF= -1.363767 Diff= 0.115D-06 RMSDP= 0.241D-05. It= 15 PL= 0.454D-05 DiagD=F ESCF= -1.363767 Diff=-0.911D-07 RMSDP= 0.694D-05. It= 16 PL= 0.114D-05 DiagD=F ESCF= -1.363767 Diff=-0.438D-06 RMSDP= 0.165D-06. It= 17 PL= 0.751D-06 DiagD=F ESCF= -1.363767 Diff= 0.316D-06 RMSDP= 0.124D-06. It= 18 PL= 0.491D-06 DiagD=F ESCF= -1.363767 Diff=-0.202D-09 RMSDP= 0.212D-06. It= 19 PL= 0.128D-06 DiagD=F ESCF= -1.363767 Diff=-0.526D-09 RMSDP= 0.396D-07. Energy= -0.050118486536 NIter= 20. Dipole moment= 2.086227 -0.037861 -0.684026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212783 -0.002562606 0.001640771 2 6 0.000265717 0.002481584 -0.001056590 3 1 0.000773642 0.000973342 0.000621503 4 1 0.000232429 -0.001160574 0.000186369 5 6 0.001282320 -0.001235629 0.000607911 6 8 -0.002393421 0.001549256 -0.001413555 7 6 0.000490259 0.000337505 -0.000188682 8 8 -0.000908179 -0.000527268 -0.000913592 9 8 0.000262704 0.000651484 0.000139986 10 6 0.001251745 -0.000917592 0.000236827 11 6 -0.001019235 0.000467110 0.000196623 12 1 0.000010373 0.000038727 0.000063950 13 1 -0.000015027 -0.000077311 -0.000044407 14 6 -0.000508767 -0.000160412 -0.000908243 15 6 -0.002651647 0.000236480 -0.001697092 16 1 0.000080300 -0.000169628 -0.000069405 17 1 0.000482086 0.000521574 0.001782165 18 1 -0.000003457 0.000499390 -0.000285979 19 6 -0.000815555 0.000589119 -0.000053571 20 6 0.001031576 -0.001053853 -0.000437479 21 1 0.001862314 -0.000151421 0.001397152 22 1 -0.000073144 0.000108958 -0.000048177 23 1 0.000575752 -0.000438236 0.000243518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651647 RMS 0.000969499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631912 RMS 0.000538898 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 30 31 32 33 38 39 40 Eigenvalues --- -0.21493 -0.00023 0.00275 0.00307 0.00615 Eigenvalues --- 0.00860 0.01245 0.01474 0.01486 0.01713 Eigenvalues --- 0.02052 0.02324 0.02563 0.02746 0.02830 Eigenvalues --- 0.02920 0.03163 0.03199 0.03584 0.03700 Eigenvalues --- 0.03930 0.04253 0.04352 0.05000 0.05603 Eigenvalues --- 0.06025 0.06645 0.07870 0.09092 0.10399 Eigenvalues --- 0.10802 0.11067 0.11199 0.12120 0.13248 Eigenvalues --- 0.14228 0.15715 0.16436 0.19483 0.23955 Eigenvalues --- 0.27406 0.28293 0.28851 0.29513 0.31724 Eigenvalues --- 0.33448 0.33697 0.34659 0.35564 0.35829 Eigenvalues --- 0.36216 0.36500 0.37372 0.39212 0.41953 Eigenvalues --- 0.44209 0.48676 0.52720 0.69307 0.72418 Eigenvalues --- 0.79537 0.97202 1.057201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15345 -0.01018 -0.01415 -0.00466 -0.04848 R6 R7 R8 R9 R10 1 0.23106 0.03117 0.01020 0.05662 -0.05739 R11 R12 R13 R14 R15 1 -0.00336 0.01474 0.14970 0.01301 0.16986 R16 R17 R18 R19 R20 1 0.00012 -0.14099 -0.00118 -0.14082 -0.01764 R21 R22 R23 R24 R25 1 -0.00663 0.03844 -0.00382 0.00900 -0.00716 R26 R27 R28 A1 A2 1 -0.00011 0.06442 -0.00606 0.05836 0.02169 A3 A4 A5 A6 A7 1 0.00368 0.03044 0.04570 0.02753 -0.00970 A8 A9 A10 A11 A12 1 -0.08728 -0.01386 -0.02798 0.04173 -0.02565 A13 A14 A15 A16 A17 1 -0.00722 -0.02822 0.10886 0.03510 -0.04022 A18 A19 A20 A21 A22 1 -0.00728 -0.03276 0.01804 0.02061 -0.03119 A23 A24 A25 A26 A27 1 0.00880 0.03053 0.04223 0.01519 0.00278 A28 A29 A30 A31 A32 1 0.05745 -0.05955 0.04151 0.01573 -0.04974 A33 A34 A35 A36 A37 1 -0.00831 0.22836 0.18406 0.06017 0.00793 A38 A39 A40 A41 A42 1 -0.00448 -0.00256 -0.01887 0.00781 0.08203 A43 A44 A45 A46 A47 1 -0.05888 -0.01294 -0.02701 0.26787 0.23232 A48 D1 D2 D3 D4 1 0.21871 0.01372 0.14092 0.09592 -0.16191 D5 D6 D7 D8 D9 1 -0.03470 -0.07970 0.05271 0.07091 0.07644 D10 D11 D12 D13 D14 1 -0.13062 -0.11242 -0.10689 -0.00369 -0.01159 D15 D16 D17 D18 D19 1 0.12577 0.11787 -0.06087 -0.00668 -0.02576 D20 D21 D22 D23 D24 1 0.02842 0.05624 0.04950 -0.02750 -0.01755 D25 D26 D27 D28 D29 1 -0.07848 -0.06360 0.02592 -0.08521 -0.04713 D30 D31 D32 D33 D34 1 0.02205 -0.03295 0.06356 0.00856 -0.15701 D35 D36 D37 D38 D39 1 0.02014 -0.12061 0.05655 0.15194 -0.01575 D40 D41 D42 D43 D44 1 0.10318 -0.06450 -0.12754 -0.11327 -0.13926 D45 D46 D47 D48 D49 1 0.03473 0.04900 0.02301 -0.14502 -0.06857 D50 D51 D52 D53 D54 1 -0.11250 -0.03605 -0.08576 -0.00932 -0.00680 D55 D56 D57 D58 D59 1 0.08556 0.06371 -0.07493 0.01743 -0.00441 D60 D61 D62 D63 D64 1 -0.06147 0.03089 0.00904 0.15085 0.11316 D65 D66 D67 D68 D69 1 0.11915 -0.02067 -0.05835 -0.05237 0.07199 D70 D71 D72 D73 D74 1 0.05725 -0.01906 0.11638 0.10164 0.02533 D75 D76 D77 1 0.08001 0.06527 -0.01104 RFO step: Lambda0=2.496566150D-05 Lambda=-8.09282955D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.02203360 RMS(Int)= 0.00053134 Iteration 2 RMS(Cart)= 0.00059121 RMS(Int)= 0.00016308 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66201 0.00061 0.00000 -0.00035 -0.00028 2.66173 R2 2.06454 0.00026 0.00000 0.00009 0.00009 2.06463 R3 2.80825 0.00044 0.00000 0.00047 0.00043 2.80868 R4 2.06403 0.00018 0.00000 -0.00032 -0.00032 2.06370 R5 2.81448 0.00011 0.00000 -0.00080 -0.00067 2.81381 R6 5.49921 0.00064 0.00000 -0.06709 -0.06720 5.43201 R7 2.30369 0.00238 0.00000 -0.00076 -0.00091 2.30278 R8 2.66471 0.00007 0.00000 -0.00010 -0.00017 2.66454 R9 4.62156 -0.00034 0.00000 -0.08651 -0.08641 4.53515 R10 5.09528 0.00012 0.00000 -0.07142 -0.07122 5.02407 R11 2.30686 -0.00068 0.00000 -0.00048 -0.00029 2.30657 R12 2.66233 0.00021 0.00000 0.00019 0.00001 2.66234 R13 4.70569 0.00030 0.00000 -0.05279 -0.05296 4.65272 R14 5.35641 -0.00046 0.00000 -0.13237 -0.13244 5.22397 R15 2.64244 -0.00113 0.00000 0.00057 0.00054 2.64298 R16 2.07760 0.00002 0.00000 0.00011 0.00011 2.07771 R17 2.63280 0.00054 0.00000 -0.00091 -0.00093 2.63187 R18 2.07747 0.00002 0.00000 0.00002 0.00002 2.07749 R19 2.63497 0.00013 0.00000 -0.00133 -0.00133 2.63363 R20 2.81548 -0.00054 0.00000 0.00010 0.00013 2.81561 R21 2.08260 0.00009 0.00000 -0.00022 -0.00022 2.08238 R22 2.12149 0.00040 0.00000 0.00113 0.00109 2.12258 R23 2.13017 -0.00014 0.00000 -0.00118 -0.00118 2.12898 R24 2.88301 -0.00263 0.00000 0.00348 0.00360 2.88661 R25 2.81314 0.00029 0.00000 -0.00056 -0.00056 2.81258 R26 2.08279 0.00010 0.00000 0.00039 0.00039 2.08317 R27 2.12505 -0.00018 0.00000 0.00141 0.00152 2.12657 R28 2.13013 -0.00021 0.00000 -0.00129 -0.00129 2.12884 A1 2.19300 0.00111 0.00000 -0.00523 -0.00522 2.18778 A2 1.87444 -0.00082 0.00000 -0.00073 -0.00065 1.87379 A3 2.11017 -0.00025 0.00000 0.00071 0.00059 2.11076 A4 2.21007 -0.00074 0.00000 -0.00072 -0.00072 2.20935 A5 1.86054 0.00061 0.00000 0.00119 0.00095 1.86149 A6 1.76039 0.00020 0.00000 -0.02262 -0.02255 1.73784 A7 2.08964 0.00027 0.00000 0.00459 0.00482 2.09446 A8 2.18783 0.00034 0.00000 0.02262 0.02255 2.21039 A9 2.35256 0.00033 0.00000 0.00046 0.00065 2.35321 A10 1.90570 -0.00023 0.00000 -0.00016 -0.00016 1.90554 A11 2.02480 -0.00010 0.00000 -0.00011 -0.00037 2.02442 A12 1.58561 -0.00028 0.00000 -0.02102 -0.02092 1.56470 A13 2.35254 -0.00024 0.00000 0.00084 0.00064 2.35318 A14 1.90028 0.00047 0.00000 0.00060 0.00047 1.90075 A15 1.60366 0.00070 0.00000 0.00078 0.00080 1.60446 A16 2.03015 -0.00023 0.00000 -0.00123 -0.00095 2.02920 A17 1.47668 -0.00075 0.00000 0.04382 0.04332 1.52000 A18 1.88264 -0.00002 0.00000 0.00037 0.00031 1.88295 A19 2.09987 0.00016 0.00000 -0.00065 -0.00063 2.09925 A20 2.06248 -0.00028 0.00000 0.00087 0.00083 2.06331 A21 2.10848 0.00012 0.00000 -0.00064 -0.00063 2.10785 A22 2.10099 -0.00002 0.00000 -0.00048 -0.00047 2.10052 A23 2.05983 0.00001 0.00000 0.00074 0.00071 2.06054 A24 2.10868 0.00003 0.00000 0.00007 0.00009 2.10877 A25 2.08390 0.00029 0.00000 0.00061 0.00063 2.08454 A26 2.10565 -0.00015 0.00000 0.00024 0.00023 2.10589 A27 2.02299 -0.00014 0.00000 0.00039 0.00037 2.02336 A28 1.94062 0.00005 0.00000 -0.00724 -0.00718 1.93345 A29 1.86089 0.00002 0.00000 0.00525 0.00523 1.86612 A30 1.98502 -0.00018 0.00000 0.00047 0.00035 1.98537 A31 1.85385 -0.00007 0.00000 0.00156 0.00152 1.85537 A32 1.91828 0.00017 0.00000 -0.00204 -0.00207 1.91622 A33 1.89920 0.00000 0.00000 0.00258 0.00268 1.90188 A34 1.82801 0.00145 0.00000 0.01113 0.01108 1.83909 A35 2.12692 0.00129 0.00000 0.02922 0.02950 2.15642 A36 2.09009 -0.00047 0.00000 0.00451 0.00451 2.09460 A37 2.10059 0.00025 0.00000 -0.00126 -0.00126 2.09932 A38 2.02305 0.00021 0.00000 -0.00184 -0.00184 2.02120 A39 1.97527 0.00068 0.00000 -0.00051 -0.00058 1.97469 A40 1.93783 -0.00064 0.00000 -0.00835 -0.00825 1.92959 A41 1.90481 -0.00032 0.00000 0.00239 0.00240 1.90722 A42 1.92884 0.00019 0.00000 -0.00341 -0.00358 1.92526 A43 1.87057 -0.00015 0.00000 0.00350 0.00352 1.87409 A44 1.84011 0.00021 0.00000 0.00753 0.00759 1.84770 A45 0.92249 0.00047 0.00000 0.01274 0.01296 0.93546 A46 1.30873 0.00156 0.00000 0.01946 0.01976 1.32849 A47 1.84059 0.00154 0.00000 0.02962 0.02957 1.87016 A48 2.19525 0.00178 0.00000 0.01868 0.01786 2.21310 D1 0.05866 -0.00071 0.00000 -0.02759 -0.02757 0.03109 D2 2.67741 -0.00027 0.00000 -0.01620 -0.01603 2.66138 D3 -2.58134 -0.00053 0.00000 -0.03213 -0.03211 -2.61345 D4 -2.60311 -0.00063 0.00000 -0.01697 -0.01703 -2.62013 D5 0.01565 -0.00020 0.00000 -0.00557 -0.00549 0.01016 D6 1.04008 -0.00045 0.00000 -0.02150 -0.02157 1.01851 D7 3.07802 0.00054 0.00000 0.03108 0.03112 3.10915 D8 -0.03933 0.00037 0.00000 0.01942 0.01935 -0.01998 D9 -1.52188 0.00093 0.00000 -0.02716 -0.02671 -1.54859 D10 0.38889 0.00015 0.00000 0.04304 0.04300 0.43190 D11 -2.72846 -0.00002 0.00000 0.03137 0.03123 -2.69722 D12 2.07218 0.00054 0.00000 -0.01520 -0.01483 2.05735 D13 -3.11003 -0.00024 0.00000 -0.02383 -0.02396 -3.13399 D14 0.01290 -0.00005 0.00000 -0.01002 -0.01009 0.00281 D15 -0.44808 -0.00021 0.00000 -0.01518 -0.01522 -0.46330 D16 2.67485 -0.00002 0.00000 -0.00137 -0.00135 2.67350 D17 -2.20929 -0.00073 0.00000 -0.01652 -0.01650 -2.22579 D18 1.20669 -0.00008 0.00000 0.03071 0.03014 1.23683 D19 1.42513 -0.00013 0.00000 -0.01205 -0.01186 1.41328 D20 -1.44208 0.00052 0.00000 0.03518 0.03478 -1.40729 D21 -0.03754 0.00028 0.00000 0.02218 0.02221 -0.01533 D22 3.08932 0.00044 0.00000 0.03309 0.03317 3.12249 D23 -1.65263 0.00000 0.00000 0.02608 0.02624 -1.62639 D24 1.76638 0.00016 0.00000 0.04283 0.04294 1.80932 D25 0.04717 -0.00038 0.00000 -0.02556 -0.02555 0.02162 D26 -3.07523 -0.00051 0.00000 -0.03482 -0.03488 -3.11011 D27 1.62057 0.00006 0.00000 -0.00982 -0.00994 1.61063 D28 0.01325 0.00018 0.00000 0.03569 0.03554 0.04879 D29 -1.88546 -0.00023 0.00000 0.03504 0.03467 -1.85078 D30 -0.00128 -0.00002 0.00000 -0.00376 -0.00377 -0.00506 D31 -2.96735 -0.00017 0.00000 -0.00586 -0.00587 -2.97322 D32 2.97340 0.00002 0.00000 -0.00663 -0.00666 2.96674 D33 0.00733 -0.00012 0.00000 -0.00873 -0.00876 -0.00143 D34 0.60319 -0.00024 0.00000 -0.00412 -0.00413 0.59906 D35 -2.94601 -0.00020 0.00000 -0.00059 -0.00059 -2.94660 D36 -2.70617 -0.00019 0.00000 -0.00701 -0.00703 -2.71320 D37 0.02781 -0.00015 0.00000 -0.00348 -0.00349 0.02433 D38 -0.60942 0.00005 0.00000 0.00750 0.00748 -0.60193 D39 2.94309 0.00007 0.00000 0.00395 0.00394 2.94703 D40 2.70852 -0.00009 0.00000 0.00545 0.00543 2.71395 D41 -0.02216 -0.00007 0.00000 0.00190 0.00188 -0.02028 D42 2.75593 -0.00001 0.00000 -0.00011 -0.00010 2.75583 D43 -1.51382 -0.00005 0.00000 0.00101 0.00097 -1.51284 D44 0.57935 -0.00014 0.00000 0.00807 0.00811 0.58746 D45 -0.77769 -0.00004 0.00000 0.00324 0.00325 -0.77444 D46 1.23575 -0.00008 0.00000 0.00437 0.00432 1.24007 D47 -2.95427 -0.00016 0.00000 0.01143 0.01146 -2.94281 D48 -0.70754 -0.00027 0.00000 -0.02645 -0.02635 -0.73389 D49 -0.34695 -0.00004 0.00000 -0.02201 -0.02239 -0.36935 D50 -2.72533 -0.00029 0.00000 -0.02989 -0.02977 -2.75509 D51 -2.36474 -0.00006 0.00000 -0.02545 -0.02581 -2.39055 D52 1.50614 -0.00034 0.00000 -0.03276 -0.03272 1.47343 D53 1.86673 -0.00011 0.00000 -0.02832 -0.02876 1.83797 D54 0.00175 0.00027 0.00000 -0.02007 -0.02010 -0.01835 D55 2.18269 0.00054 0.00000 -0.03160 -0.03173 2.15096 D56 -2.07949 0.00024 0.00000 -0.02581 -0.02582 -2.10532 D57 -2.18677 0.00021 0.00000 -0.00918 -0.00922 -2.19598 D58 -0.00583 0.00048 0.00000 -0.02071 -0.02085 -0.02668 D59 2.01517 0.00018 0.00000 -0.01491 -0.01494 2.00023 D60 2.07311 0.00019 0.00000 -0.01138 -0.01141 2.06170 D61 -2.02914 0.00046 0.00000 -0.02291 -0.02304 -2.05218 D62 -0.00813 0.00016 0.00000 -0.01712 -0.01714 -0.02527 D63 -0.58050 -0.00010 0.00000 0.01955 0.01956 -0.56094 D64 -2.76630 0.00009 0.00000 0.03370 0.03369 -2.73261 D65 1.52034 -0.00018 0.00000 0.02460 0.02460 1.54494 D66 2.95121 -0.00015 0.00000 0.01612 0.01612 2.96734 D67 0.76542 0.00004 0.00000 0.03027 0.03025 0.79567 D68 -1.23112 -0.00023 0.00000 0.02116 0.02116 -1.20996 D69 -1.49056 0.00008 0.00000 -0.00249 -0.00218 -1.49274 D70 -1.41651 -0.00016 0.00000 -0.02505 -0.02497 -1.44148 D71 -1.76002 -0.00101 0.00000 -0.05521 -0.05546 -1.81549 D72 0.71629 0.00064 0.00000 -0.01197 -0.01169 0.70460 D73 0.79034 0.00040 0.00000 -0.03453 -0.03448 0.75586 D74 0.44682 -0.00045 0.00000 -0.06469 -0.06497 0.38185 D75 2.73199 0.00068 0.00000 -0.00540 -0.00515 2.72684 D76 2.80604 0.00044 0.00000 -0.02796 -0.02794 2.77809 D77 2.46252 -0.00041 0.00000 -0.05812 -0.05843 2.40409 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.124888 0.001800 NO RMS Displacement 0.021858 0.001200 NO Predicted change in Energy=-3.083697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599340 -3.459218 -0.437905 2 6 0 -0.761893 -3.098946 -0.472512 3 1 0 1.081052 -4.034201 0.356462 4 1 0 -1.512224 -3.315839 0.290748 5 6 0 -0.851112 -1.844009 -1.268948 6 8 0 -1.758062 -1.103606 -1.606849 7 6 0 1.351087 -2.425566 -1.196520 8 8 0 2.528917 -2.232246 -1.451798 9 8 0 0.440197 -1.475377 -1.698799 10 6 0 -1.382207 -5.591693 -1.070705 11 6 0 -0.027118 -5.937139 -1.048303 12 1 0 -2.091819 -6.086914 -0.392428 13 1 0 0.339541 -6.702562 -0.349532 14 6 0 0.862989 -5.146751 -1.773065 15 6 0 0.421087 -4.536829 -3.058633 16 1 0 1.951146 -5.262784 -1.643695 17 1 0 1.053858 -3.644857 -3.314771 18 1 0 0.609167 -5.300253 -3.865516 19 6 0 -1.765638 -4.477750 -1.813537 20 6 0 -1.055564 -4.146404 -3.078923 21 1 0 -1.171899 -3.052766 -3.317245 22 1 0 -2.782710 -4.064939 -1.711720 23 1 0 -1.575178 -4.699943 -3.911195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408527 0.000000 3 H 1.092553 2.226735 0.000000 4 H 2.238347 1.092065 2.691736 0.000000 5 C 2.324509 1.489005 3.342477 2.244105 0.000000 6 O 3.531668 2.502090 4.528084 2.924942 1.218578 7 C 1.486289 2.332876 2.252194 3.347103 2.278844 8 O 2.501341 3.541129 2.934818 4.532269 3.407162 9 O 2.356014 2.363213 3.344005 3.340291 1.410014 10 C 2.978996 2.637501 3.245032 2.655179 3.790316 11 C 2.627761 2.987770 2.612006 3.296940 4.181072 12 H 3.761541 3.271555 3.852476 2.912305 4.506649 13 H 3.254933 3.770190 2.858044 3.912658 5.086110 14 C 2.167932 2.919792 2.412509 3.640495 3.755048 15 C 2.839231 3.186687 3.514407 4.055474 3.474585 16 H 2.556200 3.662574 2.503419 4.419005 4.436339 17 H 2.918460 3.416637 3.691921 4.437658 3.325260 18 H 3.890761 4.270601 4.432906 5.070773 4.562916 19 C 2.919399 2.169551 3.606837 2.417080 2.840691 20 C 3.191536 2.824321 4.047169 3.500437 2.935785 21 H 3.404862 2.874498 4.419855 3.633544 2.399899 22 H 3.664391 2.559781 4.382576 2.486999 2.976516 23 H 4.281549 3.879325 5.070666 4.424481 3.957537 6 7 8 9 10 6 O 0.000000 7 C 3.403344 0.000000 8 O 4.435770 1.220583 0.000000 9 O 2.231370 1.408851 2.235310 0.000000 10 C 4.535597 4.184625 5.169913 4.545296 0.000000 11 C 5.164415 3.775257 4.519110 4.533084 1.398607 12 H 5.139997 5.089758 6.109986 5.420699 1.099478 13 H 6.109754 4.475859 5.098243 5.399455 2.172219 14 C 4.821261 2.824092 3.372368 3.696384 2.394199 15 C 4.317799 2.964759 3.512259 3.349926 2.883829 16 H 5.573001 2.934253 3.091084 4.078045 3.398197 17 H 4.157145 2.462114 2.764405 2.773912 3.841929 18 H 5.321391 3.992219 4.350189 4.399192 3.444049 19 C 3.380477 3.782346 4.859664 3.727347 1.392727 20 C 3.452409 3.506664 4.377218 3.358039 2.495695 21 H 2.658621 3.355043 4.224829 2.776036 3.396663 22 H 3.135345 4.476745 5.624917 4.134383 2.168706 23 H 4.275172 4.594048 5.383470 4.399347 2.983427 11 12 13 14 15 11 C 0.000000 12 H 2.171542 0.000000 13 H 1.099359 2.508460 0.000000 14 C 1.393658 3.394253 2.172784 0.000000 15 C 2.490619 3.978204 3.469333 1.489955 0.000000 16 H 2.173195 4.311662 2.518946 1.101946 2.206838 17 H 3.399992 4.939536 4.318848 2.160782 1.123219 18 H 2.957562 4.469508 3.794905 2.113372 1.126610 19 C 2.395381 2.171487 3.394831 2.712725 2.517046 20 C 2.896178 3.472269 3.991219 2.527213 1.527528 21 H 3.844246 4.313567 4.940929 3.303034 2.192471 22 H 3.396843 2.511224 4.308255 3.803315 3.507302 23 H 3.481852 3.817372 4.512435 3.273514 2.176820 16 17 18 19 20 16 H 0.000000 17 H 2.493051 0.000000 18 H 2.595919 1.800391 0.000000 19 C 3.802578 3.301056 3.244506 0.000000 20 C 3.513756 2.181017 2.172884 1.488353 0.000000 21 H 4.175925 2.303166 2.919588 2.155050 1.125333 22 H 4.883528 4.179174 4.203530 1.102368 2.204294 23 H 4.230047 2.894954 2.265793 2.117973 1.126535 21 22 23 21 H 0.000000 22 H 2.489360 0.000000 23 H 1.796831 2.588253 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 -0.300196 -0.711942 -1.084755 2 6 0 -0.285543 0.696391 -1.102938 3 1 0 0.070817 -1.358327 -1.883634 4 1 0 0.067919 1.333205 -1.916657 5 6 0 -1.414082 1.146086 -0.241944 6 8 0 -1.863853 2.229358 0.088448 7 6 0 -1.440171 -1.132571 -0.228845 8 8 0 -1.918951 -2.206054 0.100135 9 8 0 -2.079321 0.016452 0.277213 10 6 0 2.317870 0.651317 -0.682670 11 6 0 2.291420 -0.746699 -0.651802 12 1 0 2.934285 1.177842 -1.425406 13 1 0 2.882632 -1.329528 -1.372475 14 6 0 1.346664 -1.366674 0.163888 15 6 0 0.965669 -0.731280 1.456592 16 1 0 1.162434 -2.450377 0.086875 17 1 0 -0.041539 -1.093540 1.797065 18 1 0 1.706647 -1.086294 2.227414 19 6 0 1.398824 1.344820 0.100973 20 6 0 0.980745 0.795727 1.419647 21 1 0 -0.024234 1.208047 1.713561 22 1 0 1.262715 2.430682 -0.031672 23 1 0 1.708128 1.179185 2.189682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206510 0.8792547 0.6742116 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 424.6108605954 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= 12.577830 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.376260 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.270223 Diff=-0.894D+00 RMSDP= 0.240D-02. It= 4 PL= 0.317D-02 DiagD=F ESCF= -1.407502 Diff=-0.137D+00 RMSDP= 0.298D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.368898 Diff= 0.386D-01 RMSDP= 0.123D-03. It= 6 PL= 0.710D-03 DiagD=F ESCF= -1.369279 Diff=-0.381D-03 RMSDP= 0.120D-03. It= 7 PL= 0.125D-03 DiagD=F ESCF= -1.369507 Diff=-0.229D-03 RMSDP= 0.162D-04. It= 8 PL= 0.672D-04 DiagD=F ESCF= -1.369408 Diff= 0.998D-04 RMSDP= 0.116D-04. It= 9 PL= 0.383D-04 DiagD=F ESCF= -1.369410 Diff=-0.220D-05 RMSDP= 0.222D-04. It= 10 PL= 0.926D-05 DiagD=F ESCF= -1.369415 Diff=-0.517D-05 RMSDP= 0.317D-05. It= 11 PL= 0.841D-05 DiagD=F ESCF= -1.369412 Diff= 0.264D-05 RMSDP= 0.238D-05. 3-point extrapolation. It= 12 PL= 0.551D-05 DiagD=F ESCF= -1.369412 Diff=-0.898D-07 RMSDP= 0.584D-05. It= 13 PL= 0.212D-04 DiagD=F ESCF= -1.369412 Diff=-0.447D-07 RMSDP= 0.278D-05. It= 14 PL= 0.658D-05 DiagD=F ESCF= -1.369412 Diff= 0.882D-07 RMSDP= 0.211D-05. It= 15 PL= 0.461D-05 DiagD=F ESCF= -1.369412 Diff=-0.698D-07 RMSDP= 0.598D-05. It= 16 PL= 0.410D-06 DiagD=F ESCF= -1.369413 Diff=-0.328D-06 RMSDP= 0.165D-06. It= 17 PL= 0.585D-06 DiagD=F ESCF= -1.369413 Diff= 0.234D-06 RMSDP= 0.125D-06. It= 18 PL= 0.293D-06 DiagD=F ESCF= -1.369413 Diff=-0.260D-09 RMSDP= 0.180D-06. It= 19 PL= 0.781D-07 DiagD=F ESCF= -1.369413 Diff=-0.366D-09 RMSDP= 0.487D-07. Energy= -0.050325969738 NIter= 20. Dipole moment= 2.073866 -0.011322 -0.693854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220460 -0.002546704 0.002513328 2 6 -0.000130846 0.002231780 -0.001208009 3 1 0.001072981 0.000709505 0.000323187 4 1 0.000239040 -0.000635530 0.000454246 5 6 0.001976859 -0.001561974 0.000933319 6 8 -0.003302669 0.002600823 -0.001133643 7 6 0.000385267 0.000154047 -0.000071148 8 8 -0.000431190 -0.000160231 -0.000428680 9 8 0.000224873 0.000192691 -0.000263793 10 6 0.001870405 -0.001419443 0.000605095 11 6 -0.001631912 0.000188110 0.000341160 12 1 -0.000014657 -0.000020279 0.000019342 13 1 -0.000037451 -0.000140395 -0.000087136 14 6 -0.000799138 0.000495990 -0.001255605 15 6 -0.003235778 0.000929180 -0.001524661 16 1 0.000109826 -0.000109063 -0.000051609 17 1 0.000295628 0.000215267 0.001052419 18 1 -0.000135979 0.000323533 -0.000157546 19 6 -0.001307556 0.000805197 -0.000324325 20 6 0.003002754 -0.001114257 -0.000219559 21 1 0.001111105 -0.000980113 0.000351654 22 1 -0.000133107 0.000116654 -0.000065607 23 1 0.000651085 -0.000274791 0.000197570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302669 RMS 0.001145643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003552590 RMS 0.000661885 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 Eigenvalues --- -0.21815 -0.00537 0.00229 0.00432 0.00561 Eigenvalues --- 0.00894 0.01226 0.01441 0.01497 0.01710 Eigenvalues --- 0.02052 0.02321 0.02563 0.02743 0.02838 Eigenvalues --- 0.02924 0.03164 0.03215 0.03568 0.03731 Eigenvalues --- 0.03923 0.04267 0.04321 0.05021 0.05732 Eigenvalues --- 0.06134 0.06841 0.07973 0.09157 0.10393 Eigenvalues --- 0.10840 0.11066 0.11200 0.12226 0.13495 Eigenvalues --- 0.14249 0.16048 0.16458 0.19614 0.24046 Eigenvalues --- 0.27461 0.28687 0.28890 0.29553 0.31749 Eigenvalues --- 0.33650 0.33718 0.34674 0.35610 0.35920 Eigenvalues --- 0.36223 0.36500 0.37375 0.39259 0.41998 Eigenvalues --- 0.44352 0.48714 0.53127 0.69316 0.72519 Eigenvalues --- 0.79843 0.97634 1.059311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15533 -0.01005 -0.01363 -0.00489 -0.04765 R6 R7 R8 R9 R10 1 0.22421 0.02887 0.01146 0.05178 -0.06238 R11 R12 R13 R14 R15 1 -0.00457 0.01358 0.15719 0.01157 0.16990 R16 R17 R18 R19 R20 1 0.00016 -0.14152 -0.00115 -0.14164 -0.01850 R21 R22 R23 R24 R25 1 -0.00648 0.03619 -0.00367 0.00968 -0.00764 R26 R27 R28 A1 A2 1 -0.00017 0.06584 -0.00623 0.05803 0.02302 A3 A4 A5 A6 A7 1 0.00523 0.03021 0.04411 0.02989 -0.00960 A8 A9 A10 A11 A12 1 -0.08930 -0.01082 -0.02748 0.03827 -0.02339 A13 A14 A15 A16 A17 1 -0.00396 -0.02922 0.11499 0.03299 -0.04304 A18 A19 A20 A21 A22 1 -0.00858 -0.03281 0.01872 0.02018 -0.03123 A23 A24 A25 A26 A27 1 0.00877 0.03042 0.04169 0.01475 0.00299 A28 A29 A30 A31 A32 1 0.05619 -0.05969 0.04095 0.01637 -0.04731 A33 A34 A35 A36 A37 1 -0.00902 0.22397 0.18204 0.05872 0.00787 A38 A39 A40 A41 A42 1 -0.00350 -0.00192 -0.01527 0.00579 0.07982 A43 A44 A45 A46 A47 1 -0.05693 -0.01439 -0.02616 0.27212 0.23583 A48 D1 D2 D3 D4 1 0.21878 0.01398 0.14076 0.09592 -0.16204 D5 D6 D7 D8 D9 1 -0.03526 -0.08010 0.05161 0.07152 0.07833 D10 D11 D12 D13 D14 1 -0.13258 -0.11268 -0.10587 -0.00205 -0.01153 D15 D16 D17 D18 D19 1 0.12722 0.11775 -0.05743 -0.00830 -0.02366 D20 D21 D22 D23 D24 1 0.02547 0.05634 0.04876 -0.02830 -0.01606 D25 D26 D27 D28 D29 1 -0.07870 -0.06275 0.02956 -0.07469 -0.03979 D30 D31 D32 D33 D34 1 0.01973 -0.03463 0.06198 0.00762 -0.15954 D35 D36 D37 D38 D39 1 0.01858 -0.12244 0.05568 0.15162 -0.01563 D40 D41 D42 D43 D44 1 0.10341 -0.06384 -0.12389 -0.10909 -0.13645 D45 D46 D47 D48 D49 1 0.03782 0.05262 0.02526 -0.14588 -0.06908 D50 D51 D52 D53 D54 1 -0.11297 -0.03617 -0.08690 -0.01009 -0.01150 D55 D56 D57 D58 D59 1 0.08051 0.05772 -0.07905 0.01295 -0.00983 D60 D61 D62 D63 D64 1 -0.06715 0.02485 0.00207 0.15548 0.11539 D65 D66 D67 D68 D69 1 0.12268 -0.01670 -0.05678 -0.04949 0.06976 D70 D71 D72 D73 D74 1 0.05691 -0.02794 0.11449 0.10165 0.01679 D75 D76 D77 1 0.07920 0.06635 -0.01851 RFO step: Lambda0=2.084755135D-05 Lambda=-5.38626370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02178895 RMS(Int)= 0.00051568 Iteration 2 RMS(Cart)= 0.00058027 RMS(Int)= 0.00015626 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00015626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66173 0.00125 0.00000 0.00254 0.00249 2.66422 R2 2.06463 0.00033 0.00000 0.00022 0.00022 2.06485 R3 2.80868 0.00044 0.00000 0.00273 0.00272 2.81140 R4 2.06370 0.00028 0.00000 0.00065 0.00065 2.06436 R5 2.81381 0.00008 0.00000 -0.00012 -0.00016 2.81365 R6 5.43201 0.00115 0.00000 -0.02914 -0.02918 5.40284 R7 2.30278 0.00325 0.00000 0.00423 0.00435 2.30713 R8 2.66454 0.00009 0.00000 -0.00061 -0.00078 2.66376 R9 4.53515 -0.00012 0.00000 -0.04183 -0.04197 4.49318 R10 5.02407 0.00078 0.00000 0.03673 0.03666 5.06073 R11 2.30657 -0.00047 0.00000 -0.00180 -0.00192 2.30465 R12 2.66234 0.00024 0.00000 0.00045 0.00036 2.66271 R13 4.65272 0.00040 0.00000 0.07815 0.07833 4.73106 R14 5.22397 -0.00007 0.00000 0.02116 0.02124 5.24520 R15 2.64298 -0.00172 0.00000 -0.00500 -0.00494 2.63804 R16 2.07771 0.00003 0.00000 0.00017 0.00017 2.07788 R17 2.63187 0.00097 0.00000 0.00260 0.00264 2.63451 R18 2.07749 0.00003 0.00000 -0.00008 -0.00008 2.07741 R19 2.63363 0.00058 0.00000 0.00391 0.00392 2.63756 R20 2.81561 -0.00082 0.00000 -0.00067 -0.00072 2.81488 R21 2.08238 0.00011 0.00000 0.00036 0.00036 2.08274 R22 2.12258 0.00037 0.00000 -0.00113 -0.00094 2.12164 R23 2.12898 -0.00013 0.00000 0.00172 0.00172 2.13070 R24 2.88661 -0.00355 0.00000 -0.01178 -0.01163 2.87498 R25 2.81258 0.00052 0.00000 0.00185 0.00186 2.81444 R26 2.08317 0.00016 0.00000 -0.00014 -0.00014 2.08303 R27 2.12657 -0.00039 0.00000 -0.00307 -0.00313 2.12344 R28 2.12884 -0.00031 0.00000 0.00079 0.00079 2.12963 A1 2.18778 0.00150 0.00000 0.01382 0.01385 2.20162 A2 1.87379 -0.00104 0.00000 -0.00511 -0.00526 1.86854 A3 2.11076 -0.00037 0.00000 -0.00506 -0.00495 2.10581 A4 2.20935 -0.00083 0.00000 -0.00401 -0.00401 2.20534 A5 1.86149 0.00068 0.00000 0.00384 0.00386 1.86535 A6 1.73784 0.00025 0.00000 -0.01016 -0.01037 1.72748 A7 2.09446 0.00023 0.00000 -0.00283 -0.00284 2.09161 A8 2.21039 0.00047 0.00000 0.01930 0.01955 2.22994 A9 2.35321 0.00034 0.00000 0.00041 0.00034 2.35355 A10 1.90554 -0.00030 0.00000 -0.00140 -0.00157 1.90397 A11 2.02442 -0.00004 0.00000 0.00095 0.00115 2.02557 A12 1.56470 -0.00037 0.00000 -0.03908 -0.03956 1.52513 A13 2.35318 -0.00028 0.00000 0.00223 0.00245 2.35563 A14 1.90075 0.00057 0.00000 0.00261 0.00261 1.90336 A15 1.60446 0.00093 0.00000 0.01651 0.01618 1.62064 A16 2.02920 -0.00029 0.00000 -0.00486 -0.00509 2.02411 A17 1.52000 -0.00113 0.00000 0.01235 0.01257 1.53257 A18 1.88295 0.00010 0.00000 -0.00012 -0.00012 1.88282 A19 2.09925 0.00025 0.00000 0.00164 0.00165 2.10089 A20 2.06331 -0.00044 0.00000 0.00015 0.00013 2.06344 A21 2.10785 0.00020 0.00000 -0.00131 -0.00130 2.10655 A22 2.10052 -0.00002 0.00000 0.00196 0.00200 2.10252 A23 2.06054 -0.00003 0.00000 -0.00223 -0.00226 2.05828 A24 2.10877 0.00008 0.00000 0.00022 0.00022 2.10899 A25 2.08454 0.00046 0.00000 -0.00668 -0.00689 2.07765 A26 2.10589 -0.00026 0.00000 0.00072 0.00074 2.10662 A27 2.02336 -0.00024 0.00000 0.00110 0.00119 2.02456 A28 1.93345 0.00007 0.00000 0.00438 0.00414 1.93758 A29 1.86612 0.00005 0.00000 -0.00758 -0.00744 1.85868 A30 1.98537 -0.00028 0.00000 -0.00325 -0.00358 1.98179 A31 1.85537 -0.00013 0.00000 0.00084 0.00078 1.85615 A32 1.91622 0.00039 0.00000 0.00969 0.01026 1.92648 A33 1.90188 -0.00010 0.00000 -0.00452 -0.00473 1.89715 A34 1.83909 0.00137 0.00000 -0.04421 -0.04392 1.79517 A35 2.15642 0.00128 0.00000 -0.02861 -0.02903 2.12739 A36 2.09460 -0.00056 0.00000 0.00028 0.00014 2.09474 A37 2.09932 0.00028 0.00000 0.00014 0.00019 2.09951 A38 2.02120 0.00027 0.00000 0.00150 0.00158 2.02278 A39 1.97469 0.00091 0.00000 0.00457 0.00426 1.97895 A40 1.92959 -0.00061 0.00000 0.00796 0.00836 1.93794 A41 1.90722 -0.00037 0.00000 -0.00178 -0.00179 1.90543 A42 1.92526 0.00016 0.00000 -0.00518 -0.00519 1.92007 A43 1.87409 -0.00025 0.00000 0.00228 0.00237 1.87646 A44 1.84770 0.00012 0.00000 -0.00894 -0.00916 1.83855 A45 0.93546 0.00053 0.00000 0.00113 0.00106 0.93651 A46 1.32849 0.00165 0.00000 0.01435 0.01467 1.34316 A47 1.87016 0.00154 0.00000 0.01857 0.01880 1.88896 A48 2.21310 0.00187 0.00000 0.00874 0.00879 2.22189 D1 0.03109 -0.00054 0.00000 -0.00450 -0.00451 0.02658 D2 2.66138 -0.00024 0.00000 -0.01089 -0.01086 2.65052 D3 -2.61345 -0.00058 0.00000 -0.01964 -0.01980 -2.63325 D4 -2.62013 -0.00048 0.00000 -0.00951 -0.00961 -2.62974 D5 0.01016 -0.00017 0.00000 -0.01591 -0.01596 -0.00580 D6 1.01851 -0.00051 0.00000 -0.02465 -0.02490 0.99361 D7 3.10915 0.00043 0.00000 0.00093 0.00093 3.11008 D8 -0.01998 0.00032 0.00000 0.00321 0.00323 -0.01675 D9 -1.54859 0.00119 0.00000 -0.01553 -0.01570 -1.56429 D10 0.43190 -0.00016 0.00000 -0.01021 -0.01019 0.42171 D11 -2.69722 -0.00026 0.00000 -0.00792 -0.00790 -2.70512 D12 2.05735 0.00060 0.00000 -0.02666 -0.02682 2.03052 D13 -3.13399 -0.00008 0.00000 0.03498 0.03499 -3.09900 D14 0.00281 -0.00004 0.00000 0.02366 0.02373 0.02655 D15 -0.46330 -0.00019 0.00000 0.02850 0.02854 -0.43476 D16 2.67350 -0.00014 0.00000 0.01718 0.01729 2.69079 D17 -2.22579 -0.00089 0.00000 -0.00812 -0.00792 -2.23371 D18 1.23683 -0.00030 0.00000 0.01109 0.01105 1.24788 D19 1.41328 -0.00039 0.00000 -0.01386 -0.01380 1.39947 D20 -1.40729 0.00019 0.00000 0.00535 0.00517 -1.40212 D21 -0.01533 0.00024 0.00000 -0.02168 -0.02168 -0.03701 D22 3.12249 0.00028 0.00000 -0.03061 -0.03057 3.09192 D23 -1.62639 -0.00018 0.00000 -0.01110 -0.01107 -1.63747 D24 1.80932 -0.00003 0.00000 0.01861 0.01903 1.82835 D25 0.02162 -0.00033 0.00000 0.01174 0.01174 0.03336 D26 -3.11011 -0.00041 0.00000 0.01350 0.01350 -3.09661 D27 1.61063 0.00024 0.00000 0.03331 0.03309 1.64371 D28 0.04879 0.00041 0.00000 0.03928 0.03942 0.08821 D29 -1.85078 -0.00010 0.00000 0.03713 0.03697 -1.81382 D30 -0.00506 -0.00006 0.00000 -0.00867 -0.00864 -0.01370 D31 -2.97322 -0.00028 0.00000 -0.00838 -0.00841 -2.98163 D32 2.96674 0.00006 0.00000 -0.00571 -0.00559 2.96115 D33 -0.00143 -0.00017 0.00000 -0.00541 -0.00535 -0.00678 D34 0.59906 -0.00031 0.00000 -0.00437 -0.00444 0.59462 D35 -2.94660 -0.00030 0.00000 0.00144 0.00137 -2.94523 D36 -2.71320 -0.00019 0.00000 -0.00108 -0.00108 -2.71429 D37 0.02433 -0.00018 0.00000 0.00473 0.00473 0.02905 D38 -0.60193 -0.00001 0.00000 -0.01500 -0.01484 -0.61678 D39 2.94703 0.00015 0.00000 -0.00160 -0.00148 2.94554 D40 2.71395 -0.00022 0.00000 -0.01488 -0.01479 2.69916 D41 -0.02028 -0.00006 0.00000 -0.00148 -0.00143 -0.02171 D42 2.75583 0.00031 0.00000 0.05712 0.05731 2.81313 D43 -1.51284 0.00021 0.00000 0.05610 0.05615 -1.45670 D44 0.58746 -0.00005 0.00000 0.04324 0.04306 0.63052 D45 -0.77444 0.00014 0.00000 0.04436 0.04457 -0.72987 D46 1.24007 0.00004 0.00000 0.04333 0.04341 1.28348 D47 -2.94281 -0.00022 0.00000 0.03047 0.03033 -2.91249 D48 -0.73389 -0.00013 0.00000 -0.02760 -0.02750 -0.76138 D49 -0.36935 0.00004 0.00000 -0.05372 -0.05340 -0.42275 D50 -2.75509 -0.00015 0.00000 -0.02131 -0.02122 -2.77631 D51 -2.39055 0.00003 0.00000 -0.04743 -0.04712 -2.43767 D52 1.47343 -0.00016 0.00000 -0.02146 -0.02142 1.45201 D53 1.83797 0.00002 0.00000 -0.04759 -0.04732 1.79065 D54 -0.01835 0.00024 0.00000 -0.04792 -0.04790 -0.06625 D55 2.15096 0.00065 0.00000 -0.04519 -0.04504 2.10592 D56 -2.10532 0.00023 0.00000 -0.05251 -0.05242 -2.15773 D57 -2.19598 0.00005 0.00000 -0.05890 -0.05882 -2.25481 D58 -0.02668 0.00047 0.00000 -0.05618 -0.05595 -0.08263 D59 2.00023 0.00004 0.00000 -0.06349 -0.06334 1.93689 D60 2.06170 0.00005 0.00000 -0.06274 -0.06278 1.99892 D61 -2.05218 0.00047 0.00000 -0.06002 -0.05992 -2.11210 D62 -0.02527 0.00004 0.00000 -0.06734 -0.06730 -0.09257 D63 -0.56094 -0.00009 0.00000 0.03176 0.03188 -0.52907 D64 -2.73261 -0.00008 0.00000 0.02190 0.02172 -2.71089 D65 1.54494 -0.00016 0.00000 0.03391 0.03391 1.57885 D66 2.96734 -0.00011 0.00000 0.02649 0.02660 2.99394 D67 0.79567 -0.00010 0.00000 0.01662 0.01645 0.81212 D68 -1.20996 -0.00019 0.00000 0.02864 0.02864 -1.18132 D69 -1.49274 0.00003 0.00000 -0.00965 -0.00953 -1.50227 D70 -1.44148 -0.00014 0.00000 -0.02102 -0.02118 -1.46266 D71 -1.81549 -0.00116 0.00000 -0.03143 -0.03127 -1.84675 D72 0.70460 0.00088 0.00000 -0.00173 -0.00173 0.70287 D73 0.75586 0.00070 0.00000 -0.01311 -0.01337 0.74248 D74 0.38185 -0.00031 0.00000 -0.02352 -0.02346 0.35839 D75 2.72684 0.00073 0.00000 -0.00653 -0.00644 2.72039 D76 2.77809 0.00055 0.00000 -0.01791 -0.01809 2.76001 D77 2.40409 -0.00046 0.00000 -0.02832 -0.02818 2.37591 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.092488 0.001800 NO RMS Displacement 0.021891 0.001200 NO Predicted change in Energy=-3.191753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600243 -3.457138 -0.429623 2 6 0 -0.763615 -3.101415 -0.461456 3 1 0 1.100604 -4.022282 0.360427 4 1 0 -1.507820 -3.319270 0.307998 5 6 0 -0.864432 -1.845811 -1.255297 6 8 0 -1.774753 -1.093150 -1.564118 7 6 0 1.338229 -2.427200 -1.209333 8 8 0 2.510490 -2.226624 -1.479366 9 8 0 0.418892 -1.486481 -1.714574 10 6 0 -1.382192 -5.593430 -1.080210 11 6 0 -0.028616 -5.933170 -1.045497 12 1 0 -2.098593 -6.095145 -0.413803 13 1 0 0.336763 -6.695942 -0.343228 14 6 0 0.863857 -5.137319 -1.765350 15 6 0 0.425553 -4.551151 -3.062702 16 1 0 1.951921 -5.245687 -1.627209 17 1 0 1.081136 -3.688423 -3.356672 18 1 0 0.582005 -5.349196 -3.843693 19 6 0 -1.762912 -4.476888 -1.823150 20 6 0 -1.037444 -4.134037 -3.077851 21 1 0 -1.141700 -3.036414 -3.294658 22 1 0 -2.782062 -4.067571 -1.729116 23 1 0 -1.562599 -4.656852 -3.926907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409845 0.000000 3 H 1.092669 2.235799 0.000000 4 H 2.237638 1.092410 2.702008 0.000000 5 C 2.328816 1.488922 3.347977 2.242525 0.000000 6 O 3.537813 2.504274 4.533360 2.920903 1.220882 7 C 1.487731 2.330587 2.250532 3.346352 2.278562 8 O 2.503032 3.538526 2.932065 4.531596 3.403722 9 O 2.359550 2.361491 3.346736 3.340977 1.409601 10 C 2.986144 2.641142 3.272341 2.667341 3.787265 11 C 2.627832 2.983315 2.627404 3.294309 4.177213 12 H 3.773997 3.278241 3.889866 2.928395 4.504232 13 H 3.250652 3.761042 2.868282 3.902371 5.079223 14 C 2.162560 2.914398 2.412112 3.637159 3.752487 15 C 2.856657 3.206609 3.528910 4.076406 3.499949 16 H 2.541682 3.651167 2.484382 4.407484 4.430498 17 H 2.975293 3.482810 3.732113 4.502085 3.405324 18 H 3.903344 4.278171 4.438949 5.071933 4.589736 19 C 2.926826 2.178241 3.629655 2.438636 2.837655 20 C 3.186428 2.826096 4.050369 3.514125 2.930463 21 H 3.379320 2.859058 4.399944 3.632242 2.377689 22 H 3.674412 2.571877 4.409459 2.516641 2.972882 23 H 4.283479 3.881638 5.086900 4.441457 3.940417 6 7 8 9 10 6 O 0.000000 7 C 3.405322 0.000000 8 O 4.433425 1.219567 0.000000 9 O 2.233702 1.409043 2.231125 0.000000 10 C 4.543213 4.176407 5.162139 4.529166 0.000000 11 C 5.171436 3.766555 4.513733 4.518957 1.395993 12 H 5.142767 5.089051 6.111017 5.410131 1.099567 13 H 6.110674 4.469366 5.098108 5.387561 2.171055 14 C 4.833018 2.806943 3.356387 3.678204 2.392110 15 C 4.364043 2.962959 3.501049 3.348088 2.878292 16 H 5.579932 2.914636 3.073857 4.060719 3.396534 17 H 4.254973 2.503567 2.775642 2.825527 3.857371 18 H 5.372588 4.006219 4.365726 4.413652 3.399200 19 C 3.393658 3.767634 4.841884 3.703321 1.394121 20 C 3.475918 3.471092 4.333731 3.314965 2.497848 21 H 2.678022 3.296934 4.158069 2.708210 3.391157 22 H 3.144690 4.465176 5.609151 4.111976 2.170014 23 H 4.281093 4.557561 5.337276 4.344188 3.002233 11 12 13 14 15 11 C 0.000000 12 H 2.170272 0.000000 13 H 1.099320 2.509362 0.000000 14 C 1.395735 3.394146 2.174757 0.000000 15 C 2.487040 3.971386 3.464614 1.489572 0.000000 16 H 2.175672 4.312842 2.522020 1.102139 2.207447 17 H 3.407634 4.956155 4.322049 2.163057 1.122722 18 H 2.922976 4.416582 3.758607 2.108042 1.127519 19 C 2.394428 2.172027 3.394555 2.709138 2.516225 20 C 2.895700 3.474066 3.991236 2.518765 1.521373 21 H 3.832608 4.309387 4.928381 3.282506 2.191921 22 H 3.395477 2.511620 4.307678 3.799790 3.507293 23 H 3.504941 3.833781 4.539627 3.284945 2.170431 16 17 18 19 20 16 H 0.000000 17 H 2.484830 0.000000 18 H 2.607717 1.801246 0.000000 19 C 3.798609 3.325955 3.215922 0.000000 20 C 3.503774 2.182818 2.164657 1.489337 0.000000 21 H 4.151116 2.317317 2.936249 2.150862 1.123678 22 H 4.879441 4.209156 4.175039 1.102293 2.206173 23 H 4.241130 2.872691 2.255125 2.120920 1.126951 21 22 23 21 H 0.000000 22 H 2.490983 0.000000 23 H 1.789613 2.581594 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 0.292891 0.704101 -1.103390 2 6 0 0.298004 -0.705733 -1.101623 3 1 0 -0.074056 1.346239 -1.907713 4 1 0 -0.041759 -1.355574 -1.911331 5 6 0 1.430585 -1.132800 -0.234580 6 8 0 1.911650 -2.208169 0.085905 7 6 0 1.415285 1.145709 -0.232438 8 8 0 1.879242 2.225129 0.094581 9 8 0 2.062003 0.010594 0.295454 10 6 0 -2.306891 -0.698235 -0.665623 11 6 0 -2.298890 0.697729 -0.669650 12 1 0 -2.921434 -1.252773 -1.389414 13 1 0 -2.896350 1.256420 -1.404095 14 6 0 -1.360404 1.348448 0.132774 15 6 0 -0.993683 0.750223 1.446725 16 1 0 -1.186966 2.431992 0.029998 17 1 0 -0.018897 1.164112 1.819545 18 1 0 -1.781609 1.083360 2.181226 19 6 0 -1.374167 -1.360654 0.131120 20 6 0 -0.952512 -0.770521 1.431918 21 1 0 0.067314 -1.149168 1.713401 22 1 0 -1.223323 -2.447310 0.023998 23 1 0 -1.647380 -1.167331 2.225466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198384 0.8804117 0.6759393 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 424.7050345102 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= 0.973D+00 DiagD=T ESCF= 227.671470 Diff= 0.223D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.984106 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.566D-01 DiagD=T ESCF= 8.000034 Diff=-0.390D+02 RMSDP= 0.257D-01. It= 4 PL= 0.332D-01 DiagD=F ESCF= -3.337846 Diff=-0.113D+02 RMSDP= 0.579D-02. It= 5 PL= 0.134D-01 DiagD=F ESCF= -1.194664 Diff= 0.214D+01 RMSDP= 0.244D-02. It= 6 PL= 0.110D-01 DiagD=F ESCF= -1.311148 Diff=-0.116D+00 RMSDP= 0.336D-02. It= 7 PL= 0.364D-02 DiagD=F ESCF= -1.449291 Diff=-0.138D+00 RMSDP= 0.292D-03. It= 8 PL= 0.130D-02 DiagD=F ESCF= -1.364349 Diff= 0.849D-01 RMSDP= 0.185D-03. It= 9 PL= 0.858D-03 DiagD=F ESCF= -1.364982 Diff=-0.633D-03 RMSDP= 0.231D-03. It= 10 PL= 0.184D-03 DiagD=F ESCF= -1.365625 Diff=-0.643D-03 RMSDP= 0.329D-04. It= 11 PL= 0.910D-04 DiagD=F ESCF= -1.365283 Diff= 0.342D-03 RMSDP= 0.202D-04. It= 12 PL= 0.660D-04 DiagD=F ESCF= -1.365290 Diff=-0.685D-05 RMSDP= 0.327D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.365302 Diff=-0.116D-04 RMSDP= 0.562D-05. It= 14 PL= 0.999D-05 DiagD=F ESCF= -1.365296 Diff= 0.568D-05 RMSDP= 0.372D-05. It= 15 PL= 0.640D-05 DiagD=F ESCF= -1.365296 Diff=-0.213D-06 RMSDP= 0.712D-05. It= 16 PL= 0.155D-05 DiagD=F ESCF= -1.365297 Diff=-0.510D-06 RMSDP= 0.110D-05. It= 17 PL= 0.187D-05 DiagD=F ESCF= -1.365296 Diff= 0.266D-06 RMSDP= 0.697D-06. It= 18 PL= 0.123D-05 DiagD=F ESCF= -1.365296 Diff=-0.766D-08 RMSDP= 0.135D-05. It= 19 PL= 0.319D-06 DiagD=F ESCF= -1.365296 Diff=-0.184D-07 RMSDP= 0.216D-06. It= 20 PL= 0.375D-06 DiagD=F ESCF= -1.365296 Diff= 0.966D-08 RMSDP= 0.137D-06. It= 21 PL= 0.255D-06 DiagD=F ESCF= -1.365296 Diff=-0.387D-09 RMSDP= 0.304D-06. It= 22 PL= 0.600D-07 DiagD=F ESCF= -1.365296 Diff=-0.878D-09 RMSDP= 0.369D-07. Energy= -0.050174703324 NIter= 23. Dipole moment= -2.084001 -0.006268 -0.692268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330882 -0.001240363 -0.001052250 2 6 -0.000412368 0.001531945 -0.000214551 3 1 -0.000025631 0.000782767 0.000477619 4 1 0.000163577 -0.001093284 -0.000167877 5 6 -0.000512631 0.000723673 0.000469916 6 8 0.000371053 -0.000797020 -0.000254482 7 6 -0.001345509 0.000125193 0.000407913 8 8 0.002139864 -0.000424000 -0.000764888 9 8 -0.000566966 0.000536449 0.000233747 10 6 -0.000774001 -0.000171389 0.000006728 11 6 0.000985680 0.000457523 0.000234634 12 1 0.000007869 0.000081068 0.000101697 13 1 0.000013616 -0.000128668 -0.000112283 14 6 0.000102738 -0.000528328 0.000407146 15 6 -0.000407149 -0.000656376 -0.001263346 16 1 -0.000008630 -0.000414554 -0.000198072 17 1 -0.000110981 0.000748939 0.001514849 18 1 0.000447808 0.000591143 -0.000467950 19 6 0.000021622 0.000375452 0.000737037 20 6 -0.001884723 -0.000380280 -0.000529470 21 1 0.001652628 0.000421524 0.000019162 22 1 0.000141883 0.000227680 0.000012950 23 1 0.000331133 -0.000769092 0.000401769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139864 RMS 0.000703693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001950832 RMS 0.000300090 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 24 25 26 27 28 30 32 33 34 35 36 38 39 40 41 42 Eigenvalues --- -0.21781 0.00087 0.00246 0.00438 0.00537 Eigenvalues --- 0.00854 0.01247 0.01459 0.01487 0.01738 Eigenvalues --- 0.02061 0.02294 0.02568 0.02716 0.02837 Eigenvalues --- 0.02939 0.03184 0.03224 0.03570 0.03734 Eigenvalues --- 0.03917 0.04283 0.04314 0.05048 0.05721 Eigenvalues --- 0.06127 0.06895 0.08018 0.09157 0.10398 Eigenvalues --- 0.10847 0.11073 0.11206 0.12233 0.13573 Eigenvalues --- 0.14300 0.16033 0.16451 0.19639 0.24033 Eigenvalues --- 0.27513 0.28803 0.28929 0.29584 0.31759 Eigenvalues --- 0.33707 0.33747 0.34682 0.35624 0.35927 Eigenvalues --- 0.36232 0.36501 0.37377 0.39275 0.42020 Eigenvalues --- 0.44412 0.48737 0.53197 0.69333 0.72520 Eigenvalues --- 0.79913 0.97711 1.061311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15545 -0.01025 -0.01194 -0.00508 -0.04812 R6 R7 R8 R9 R10 1 0.22323 0.02502 0.01260 0.05272 -0.07025 R11 R12 R13 R14 R15 1 -0.00089 0.01287 0.14579 0.00913 0.17182 R16 R17 R18 R19 R20 1 0.00007 -0.14218 -0.00114 -0.14346 -0.01810 R21 R22 R23 R24 R25 1 -0.00654 0.03189 -0.00386 0.01288 -0.00761 R26 R27 R28 A1 A2 1 -0.00023 0.07021 -0.00646 0.05758 0.02411 A3 A4 A5 A6 A7 1 0.00244 0.03019 0.04321 0.02939 -0.00601 A8 A9 A10 A11 A12 1 -0.09083 -0.01003 -0.02651 0.03647 -0.02044 A13 A14 A15 A16 A17 1 -0.00658 -0.03048 0.11769 0.03684 -0.05028 A18 A19 A20 A21 A22 1 -0.00775 -0.03337 0.01881 0.02025 -0.03190 A23 A24 A25 A26 A27 1 0.00918 0.03052 0.04499 0.01465 0.00293 A28 A29 A30 A31 A32 1 0.05593 -0.05891 0.04196 0.01750 -0.05280 A33 A34 A35 A36 A37 1 -0.00639 0.22496 0.18428 0.05827 0.00763 A38 A39 A40 A41 A42 1 -0.00444 -0.00351 -0.01675 0.00533 0.08114 A43 A44 A45 A46 A47 1 -0.05682 -0.01239 -0.02536 0.27070 0.23379 A48 D1 D2 D3 D4 1 0.21469 0.01324 0.14440 0.09967 -0.16199 D5 D6 D7 D8 D9 1 -0.03083 -0.07557 0.04701 0.06757 0.08156 D10 D11 D12 D13 D14 1 -0.13461 -0.11405 -0.10006 -0.01006 -0.01562 D15 D16 D17 D18 D19 1 0.12236 0.11680 -0.05667 -0.00514 -0.01774 D20 D21 D22 D23 D24 1 0.03379 0.05864 0.05390 -0.02809 -0.01161 D25 D26 D27 D28 D29 1 -0.07771 -0.06125 0.03028 -0.07774 -0.04248 D30 D31 D32 D33 D34 1 0.01976 -0.03354 0.06008 0.00677 -0.15887 D35 D36 D37 D38 D39 1 0.01711 -0.12375 0.05222 0.15337 -0.01582 D40 D41 D42 D43 D44 1 0.10637 -0.06282 -0.13299 -0.11703 -0.13971 D45 D46 D47 D48 D49 1 0.03059 0.04655 0.02387 -0.14246 -0.06788 D50 D51 D52 D53 D54 1 -0.11090 -0.03632 -0.08553 -0.01095 -0.00777 D55 D56 D57 D58 D59 1 0.08428 0.06284 -0.07225 0.01980 -0.00164 D60 D61 D62 D63 D64 1 -0.06001 0.03204 0.01060 0.15277 0.11399 D65 D66 D67 D68 D69 1 0.11799 -0.01762 -0.05641 -0.05240 0.07173 D70 D71 D72 D73 D74 1 0.05692 -0.03254 0.11534 0.10054 0.01107 D75 D76 D77 1 0.08124 0.06644 -0.02302 RFO step: Lambda0=2.309245666D-07 Lambda=-6.04862738D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.01867645 RMS(Int)= 0.00049852 Iteration 2 RMS(Cart)= 0.00048401 RMS(Int)= 0.00019528 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 -0.00011 0.00000 0.00114 0.00106 2.66528 R2 2.06485 -0.00007 0.00000 -0.00018 -0.00018 2.06467 R3 2.81140 0.00005 0.00000 0.00114 0.00106 2.81246 R4 2.06436 -0.00001 0.00000 0.00034 0.00034 2.06470 R5 2.81365 -0.00010 0.00000 -0.00127 -0.00129 2.81236 R6 5.40284 -0.00049 0.00000 0.03106 0.03103 5.43386 R7 2.30713 -0.00071 0.00000 0.00018 0.00020 2.30733 R8 2.66376 0.00004 0.00000 0.00003 -0.00017 2.66359 R9 4.49318 0.00010 0.00000 0.03349 0.03326 4.52644 R10 5.06073 -0.00013 0.00000 -0.01794 -0.01798 5.04275 R11 2.30465 0.00195 0.00000 0.00125 0.00079 2.30544 R12 2.66271 0.00057 0.00000 0.00135 0.00125 2.66396 R13 4.73106 -0.00031 0.00000 -0.11124 -0.11089 4.62017 R14 5.24520 0.00005 0.00000 -0.08426 -0.08407 5.16114 R15 2.63804 0.00091 0.00000 0.00007 0.00012 2.63817 R16 2.07788 0.00002 0.00000 -0.00013 -0.00013 2.07775 R17 2.63451 0.00033 0.00000 0.00081 0.00083 2.63534 R18 2.07741 0.00002 0.00000 0.00027 0.00027 2.07768 R19 2.63756 -0.00031 0.00000 -0.00156 -0.00153 2.63603 R20 2.81488 0.00047 0.00000 0.00008 0.00004 2.81493 R21 2.08274 0.00001 0.00000 0.00026 0.00026 2.08300 R22 2.12164 0.00021 0.00000 0.00154 0.00187 2.12351 R23 2.13070 -0.00003 0.00000 -0.00191 -0.00191 2.12879 R24 2.87498 0.00011 0.00000 -0.00137 -0.00116 2.87382 R25 2.81444 0.00055 0.00000 0.00095 0.00094 2.81538 R26 2.08303 -0.00005 0.00000 -0.00002 -0.00002 2.08301 R27 2.12344 0.00058 0.00000 0.00019 0.00003 2.12348 R28 2.12963 -0.00010 0.00000 -0.00144 -0.00144 2.12819 A1 2.20162 -0.00012 0.00000 0.00097 0.00090 2.20252 A2 1.86854 0.00022 0.00000 -0.00189 -0.00203 1.86651 A3 2.10581 -0.00017 0.00000 -0.00546 -0.00534 2.10046 A4 2.20534 -0.00013 0.00000 -0.00785 -0.00791 2.19743 A5 1.86535 0.00001 0.00000 0.00230 0.00232 1.86768 A6 1.72748 -0.00016 0.00000 0.00124 0.00098 1.72846 A7 2.09161 0.00022 0.00000 0.00964 0.00964 2.10125 A8 2.22994 0.00005 0.00000 -0.00144 -0.00122 2.22871 A9 2.35355 -0.00009 0.00000 0.00032 0.00031 2.35386 A10 1.90397 0.00006 0.00000 -0.00072 -0.00079 1.90318 A11 2.02557 0.00003 0.00000 0.00057 0.00057 2.02614 A12 1.52513 -0.00008 0.00000 0.01597 0.01554 1.54067 A13 2.35563 -0.00033 0.00000 -0.00071 -0.00033 2.35530 A14 1.90336 -0.00028 0.00000 0.00028 0.00037 1.90373 A15 1.62064 -0.00006 0.00000 -0.00735 -0.00760 1.61304 A16 2.02411 0.00061 0.00000 0.00048 0.00001 2.02413 A17 1.53257 0.00018 0.00000 -0.00547 -0.00508 1.52749 A18 1.88282 0.00000 0.00000 0.00063 0.00057 1.88339 A19 2.10089 0.00003 0.00000 0.00064 0.00065 2.10155 A20 2.06344 -0.00003 0.00000 -0.00181 -0.00180 2.06164 A21 2.10655 0.00001 0.00000 0.00079 0.00078 2.10733 A22 2.10252 0.00004 0.00000 -0.00076 -0.00074 2.10177 A23 2.05828 0.00001 0.00000 0.00242 0.00244 2.06072 A24 2.10899 -0.00003 0.00000 -0.00114 -0.00116 2.10783 A25 2.07765 0.00012 0.00000 0.00877 0.00857 2.08622 A26 2.10662 -0.00005 0.00000 -0.00378 -0.00377 2.10286 A27 2.02456 -0.00005 0.00000 -0.00192 -0.00178 2.02278 A28 1.93758 -0.00026 0.00000 -0.00945 -0.00973 1.92785 A29 1.85868 0.00008 0.00000 0.01074 0.01091 1.86959 A30 1.98179 0.00010 0.00000 -0.00033 -0.00067 1.98112 A31 1.85615 -0.00001 0.00000 -0.00164 -0.00173 1.85442 A32 1.92648 0.00009 0.00000 -0.00629 -0.00569 1.92079 A33 1.89715 0.00000 0.00000 0.00803 0.00778 1.90493 A34 1.79517 0.00028 0.00000 0.05019 0.05042 1.84559 A35 2.12739 0.00034 0.00000 0.04641 0.04631 2.17370 A36 2.09474 -0.00012 0.00000 -0.00442 -0.00457 2.09017 A37 2.09951 0.00016 0.00000 0.00221 0.00222 2.10174 A38 2.02278 -0.00003 0.00000 -0.00078 -0.00068 2.02211 A39 1.97895 0.00004 0.00000 0.00276 0.00248 1.98143 A40 1.93794 -0.00025 0.00000 -0.01591 -0.01559 1.92235 A41 1.90543 -0.00029 0.00000 0.00125 0.00128 1.90671 A42 1.92007 0.00006 0.00000 0.00122 0.00120 1.92127 A43 1.87646 0.00019 0.00000 -0.00250 -0.00240 1.87406 A44 1.83855 0.00028 0.00000 0.01455 0.01437 1.85292 A45 0.93651 -0.00011 0.00000 -0.00203 -0.00207 0.93445 A46 1.34316 0.00008 0.00000 -0.00935 -0.00930 1.33386 A47 1.88896 0.00013 0.00000 -0.01313 -0.01305 1.87590 A48 2.22189 -0.00005 0.00000 -0.01170 -0.01165 2.21024 D1 0.02658 -0.00050 0.00000 -0.01665 -0.01666 0.00992 D2 2.65052 -0.00023 0.00000 -0.00505 -0.00511 2.64542 D3 -2.63325 -0.00007 0.00000 -0.00218 -0.00238 -2.63564 D4 -2.62974 -0.00030 0.00000 -0.00151 -0.00156 -2.63131 D5 -0.00580 -0.00002 0.00000 0.01009 0.00999 0.00419 D6 0.99361 0.00013 0.00000 0.01296 0.01271 1.00632 D7 3.11008 0.00032 0.00000 0.00497 0.00498 3.11506 D8 -0.01675 0.00003 0.00000 -0.00046 -0.00039 -0.01713 D9 -1.56429 -0.00013 0.00000 0.00785 0.00759 -1.55669 D10 0.42171 0.00050 0.00000 0.01703 0.01700 0.43871 D11 -2.70512 0.00021 0.00000 0.01160 0.01164 -2.69348 D12 2.03052 0.00005 0.00000 0.01991 0.01962 2.05014 D13 -3.09900 -0.00031 0.00000 -0.03087 -0.03086 -3.12986 D14 0.02655 0.00001 0.00000 -0.01660 -0.01651 0.01004 D15 -0.43476 -0.00018 0.00000 -0.02618 -0.02613 -0.46089 D16 2.69079 0.00014 0.00000 -0.01191 -0.01177 2.67902 D17 -2.23371 -0.00007 0.00000 -0.00473 -0.00474 -2.23844 D18 1.24788 0.00002 0.00000 -0.00155 -0.00165 1.24623 D19 1.39947 0.00044 0.00000 0.01260 0.01257 1.41205 D20 -1.40212 0.00053 0.00000 0.01577 0.01566 -1.38646 D21 -0.03701 0.00001 0.00000 0.01630 0.01624 -0.02077 D22 3.09192 0.00026 0.00000 0.02756 0.02757 3.11949 D23 -1.63747 0.00028 0.00000 0.00933 0.00937 -1.62810 D24 1.82835 0.00020 0.00000 0.00059 0.00066 1.82901 D25 0.03336 -0.00003 0.00000 -0.00995 -0.00996 0.02340 D26 -3.09661 -0.00024 0.00000 -0.01421 -0.01418 -3.11079 D27 1.64371 -0.00003 0.00000 -0.01962 -0.01976 1.62395 D28 0.08821 -0.00026 0.00000 -0.01934 -0.01906 0.06915 D29 -1.81382 0.00001 0.00000 -0.01958 -0.01946 -1.83327 D30 -0.01370 0.00013 0.00000 0.01029 0.01031 -0.00338 D31 -2.98163 0.00002 0.00000 0.00706 0.00695 -2.97467 D32 2.96115 0.00016 0.00000 0.00781 0.00795 2.96910 D33 -0.00678 0.00005 0.00000 0.00458 0.00459 -0.00219 D34 0.59462 -0.00010 0.00000 0.00427 0.00409 0.59870 D35 -2.94523 -0.00005 0.00000 -0.00451 -0.00467 -2.94990 D36 -2.71429 -0.00007 0.00000 0.00176 0.00170 -2.71259 D37 0.02905 -0.00002 0.00000 -0.00702 -0.00706 0.02200 D38 -0.61678 0.00012 0.00000 0.01197 0.01219 -0.60458 D39 2.94554 0.00009 0.00000 0.00413 0.00433 2.94987 D40 2.69916 0.00001 0.00000 0.00869 0.00878 2.70793 D41 -0.02171 -0.00002 0.00000 0.00084 0.00092 -0.02080 D42 2.81313 -0.00025 0.00000 -0.05712 -0.05680 2.75633 D43 -1.45670 -0.00036 0.00000 -0.05781 -0.05772 -1.51442 D44 0.63052 -0.00024 0.00000 -0.04086 -0.04104 0.58947 D45 -0.72987 -0.00023 0.00000 -0.05024 -0.04991 -0.77978 D46 1.28348 -0.00033 0.00000 -0.05093 -0.05083 1.23265 D47 -2.91249 -0.00022 0.00000 -0.03398 -0.03415 -2.94664 D48 -0.76138 -0.00032 0.00000 0.02044 0.02018 -0.74121 D49 -0.42275 0.00030 0.00000 0.04484 0.04561 -0.37713 D50 -2.77631 -0.00028 0.00000 0.01343 0.01317 -2.76314 D51 -2.43767 0.00034 0.00000 0.03783 0.03860 -2.39907 D52 1.45201 -0.00032 0.00000 0.00813 0.00791 1.45992 D53 1.79065 0.00031 0.00000 0.03253 0.03334 1.82399 D54 -0.06625 0.00031 0.00000 0.04839 0.04844 -0.01781 D55 2.10592 0.00022 0.00000 0.03958 0.03972 2.14564 D56 -2.15773 0.00024 0.00000 0.04890 0.04898 -2.10875 D57 -2.25481 0.00051 0.00000 0.06627 0.06631 -2.18849 D58 -0.08263 0.00041 0.00000 0.05745 0.05759 -0.02504 D59 1.93689 0.00044 0.00000 0.06677 0.06685 2.00375 D60 1.99892 0.00047 0.00000 0.06710 0.06710 2.06602 D61 -2.11210 0.00038 0.00000 0.05829 0.05838 -2.05372 D62 -0.09257 0.00040 0.00000 0.06761 0.06764 -0.02493 D63 -0.52907 -0.00009 0.00000 -0.03321 -0.03315 -0.56221 D64 -2.71089 0.00017 0.00000 -0.01521 -0.01537 -2.72626 D65 1.57885 -0.00029 0.00000 -0.03164 -0.03166 1.54720 D66 2.99394 -0.00018 0.00000 -0.02551 -0.02547 2.96847 D67 0.81212 0.00008 0.00000 -0.00751 -0.00769 0.80443 D68 -1.18132 -0.00038 0.00000 -0.02394 -0.02398 -1.20530 D69 -1.50227 -0.00027 0.00000 0.00676 0.00669 -1.49558 D70 -1.46266 -0.00034 0.00000 0.00613 0.00602 -1.45664 D71 -1.84675 -0.00032 0.00000 0.00727 0.00727 -1.83948 D72 0.70287 -0.00036 0.00000 -0.00044 -0.00055 0.70232 D73 0.74248 -0.00043 0.00000 -0.00107 -0.00122 0.74126 D74 0.35839 -0.00041 0.00000 0.00007 0.00003 0.35842 D75 2.72039 0.00004 0.00000 0.00501 0.00500 2.72540 D76 2.76001 -0.00003 0.00000 0.00438 0.00433 2.76433 D77 2.37591 -0.00001 0.00000 0.00552 0.00558 2.38149 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.095011 0.001800 NO RMS Displacement 0.018667 0.001200 NO Predicted change in Energy=-3.143118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604578 -3.459951 -0.433693 2 6 0 -0.758878 -3.100370 -0.464187 3 1 0 1.106722 -4.019420 0.359131 4 1 0 -1.498412 -3.325925 0.307806 5 6 0 -0.861155 -1.848169 -1.261925 6 8 0 -1.775686 -1.109974 -1.592854 7 6 0 1.343320 -2.425659 -1.207974 8 8 0 2.515689 -2.227162 -1.480948 9 8 0 0.424439 -1.480691 -1.707940 10 6 0 -1.388497 -5.589141 -1.072794 11 6 0 -0.036866 -5.937602 -1.047399 12 1 0 -2.103185 -6.082454 -0.398433 13 1 0 0.326874 -6.706432 -0.350688 14 6 0 0.858094 -5.148585 -1.770113 15 6 0 0.424590 -4.538540 -3.058062 16 1 0 1.945410 -5.272060 -1.637779 17 1 0 1.064668 -3.648955 -3.306395 18 1 0 0.615410 -5.299669 -3.866325 19 6 0 -1.765310 -4.471362 -1.816689 20 6 0 -1.044511 -4.146121 -3.079337 21 1 0 -1.149420 -3.051923 -3.312608 22 1 0 -2.781386 -4.054618 -1.722125 23 1 0 -1.563533 -4.695812 -3.914058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410404 0.000000 3 H 1.092576 2.236732 0.000000 4 H 2.233909 1.092593 2.696348 0.000000 5 C 2.330705 1.488239 3.348835 2.248092 0.000000 6 O 3.540015 2.503890 4.536893 2.932547 1.220988 7 C 1.488292 2.329741 2.247637 3.344176 2.279499 8 O 2.503770 3.538233 2.929722 4.529893 3.405097 9 O 2.360854 2.360196 3.344165 3.341479 1.409511 10 C 2.985674 2.638333 3.277278 2.653353 3.782689 11 C 2.631889 2.985184 2.639232 3.285355 4.177193 12 H 3.769714 3.271744 3.890182 2.909120 4.496380 13 H 3.259393 3.767681 2.886527 3.897834 5.083748 14 C 2.168357 2.918086 2.422913 3.632211 3.755904 15 C 2.843073 3.193292 3.523067 4.061704 3.480997 16 H 2.555659 3.661520 2.502030 4.408248 4.443096 17 H 2.915446 3.421171 3.684439 4.442542 3.336387 18 H 3.894566 4.277864 4.442398 5.078118 4.569026 19 C 2.924380 2.172967 3.631392 2.428321 2.829559 20 C 3.192140 2.830934 4.057945 3.514468 2.935505 21 H 3.395754 2.875477 4.416774 3.647502 2.395291 22 H 3.671299 2.565840 4.410244 2.509509 2.960995 23 H 4.282639 3.885166 5.084084 4.439028 3.954266 6 7 8 9 10 6 O 0.000000 7 C 3.406958 0.000000 8 O 4.435824 1.219986 0.000000 9 O 2.234106 1.409707 2.232056 0.000000 10 C 4.525849 4.181952 5.168382 4.535362 0.000000 11 C 5.160137 3.776830 4.524475 4.529147 1.396058 12 H 5.124398 5.089785 6.113029 5.411092 1.099500 13 H 6.106069 4.482535 5.111973 5.400002 2.170778 14 C 4.824790 2.822369 3.371343 3.693964 2.393223 15 C 4.329332 2.954853 3.493201 3.342644 2.886579 16 H 5.583147 2.940959 3.101809 4.085676 3.396276 17 H 4.177351 2.444886 2.731156 2.768811 3.843347 18 H 5.332875 3.982037 4.329132 4.390865 3.450109 19 C 3.368848 3.770811 4.845216 3.708226 1.394560 20 C 3.458676 3.487654 4.348825 3.338122 2.495365 21 H 2.668506 3.321964 4.179502 2.742400 3.392846 22 H 3.114333 4.464422 5.608634 4.111280 2.171757 23 H 4.276825 4.574525 5.352972 4.376756 2.983531 11 12 13 14 15 11 C 0.000000 12 H 2.170672 0.000000 13 H 1.099460 2.509346 0.000000 14 C 1.394925 3.394524 2.173442 0.000000 15 C 2.492605 3.980823 3.469752 1.489595 0.000000 16 H 2.172766 4.310898 2.516682 1.102277 2.206388 17 H 3.399168 4.940998 4.316099 2.156786 1.123713 18 H 2.962898 4.475465 3.797623 2.115615 1.126508 19 C 2.393572 2.172838 3.394397 2.709806 2.518170 20 C 2.890246 3.472380 3.985149 2.517719 1.520758 21 H 3.833548 4.311172 4.930300 3.287156 2.179984 22 H 3.396068 2.514803 4.309784 3.800643 3.506736 23 H 3.477138 3.817541 4.507087 3.265851 2.170276 16 17 18 19 20 16 H 0.000000 17 H 2.488866 0.000000 18 H 2.595396 1.800060 0.000000 19 C 3.800338 3.302174 3.248835 0.000000 20 C 3.505061 2.178846 2.169185 1.489836 0.000000 21 H 4.160773 2.293180 2.910944 2.152186 1.123695 22 H 4.881791 4.179307 4.205469 1.102284 2.206158 23 H 4.222107 2.893546 2.261573 2.118974 1.126190 21 22 23 21 H 0.000000 22 H 2.489648 0.000000 23 H 1.798779 2.588217 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 -0.296127 -0.711091 -1.098491 2 6 0 -0.289663 0.699283 -1.105131 3 1 0 0.060515 -1.361722 -1.900494 4 1 0 0.066181 1.334551 -1.919727 5 6 0 -1.416677 1.143894 -0.240828 6 8 0 -1.870526 2.227016 0.093356 7 6 0 -1.431191 -1.135550 -0.234501 8 8 0 -1.905983 -2.208662 0.099218 9 8 0 -2.071858 0.009856 0.280148 10 6 0 2.312439 0.676716 -0.669983 11 6 0 2.298644 -0.719223 -0.658112 12 1 0 2.926564 1.221017 -1.401753 13 1 0 2.899202 -1.288105 -1.382347 14 6 0 1.356322 -1.359513 0.146794 15 6 0 0.966589 -0.749135 1.448501 16 1 0 1.186502 -2.444659 0.053873 17 1 0 -0.038992 -1.129600 1.775279 18 1 0 1.705561 -1.109947 2.218406 19 6 0 1.382057 1.350048 0.121098 20 6 0 0.967977 0.771510 1.430084 21 1 0 -0.044055 1.162956 1.722068 22 1 0 1.235566 2.436668 0.007840 23 1 0 1.687667 1.151534 2.208500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200029 0.8809488 0.6758451 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 424.7543915456 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= 0.970D+00 DiagD=T ESCF= 227.852608 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.982617 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.572D-01 DiagD=T ESCF= 7.998839 Diff=-0.390D+02 RMSDP= 0.257D-01. It= 4 PL= 0.332D-01 DiagD=F ESCF= -3.330848 Diff=-0.113D+02 RMSDP= 0.581D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.201134 Diff= 0.213D+01 RMSDP= 0.245D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318464 Diff=-0.117D+00 RMSDP= 0.338D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.457731 Diff=-0.139D+00 RMSDP= 0.296D-03. It= 8 PL= 0.131D-02 DiagD=F ESCF= -1.372159 Diff= 0.856D-01 RMSDP= 0.187D-03. It= 9 PL= 0.850D-03 DiagD=F ESCF= -1.372806 Diff=-0.647D-03 RMSDP= 0.235D-03. It= 10 PL= 0.188D-03 DiagD=F ESCF= -1.373469 Diff=-0.663D-03 RMSDP= 0.344D-04. It= 11 PL= 0.900D-04 DiagD=F ESCF= -1.373120 Diff= 0.349D-03 RMSDP= 0.212D-04. It= 12 PL= 0.669D-04 DiagD=F ESCF= -1.373127 Diff=-0.752D-05 RMSDP= 0.347D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.373140 Diff=-0.130D-04 RMSDP= 0.607D-05. It= 14 PL= 0.104D-04 DiagD=F ESCF= -1.373134 Diff= 0.629D-05 RMSDP= 0.403D-05. It= 15 PL= 0.713D-05 DiagD=F ESCF= -1.373134 Diff=-0.249D-06 RMSDP= 0.788D-05. It= 16 PL= 0.154D-05 DiagD=F ESCF= -1.373135 Diff=-0.619D-06 RMSDP= 0.117D-05. It= 17 PL= 0.202D-05 DiagD=F ESCF= -1.373135 Diff= 0.330D-06 RMSDP= 0.732D-06. It= 18 PL= 0.133D-05 DiagD=F ESCF= -1.373135 Diff=-0.845D-08 RMSDP= 0.141D-05. It= 19 PL= 0.334D-06 DiagD=F ESCF= -1.373135 Diff=-0.201D-07 RMSDP= 0.229D-06. 4-point extrapolation. It= 20 PL= 0.398D-06 DiagD=F ESCF= -1.373135 Diff= 0.103D-07 RMSDP= 0.146D-06. It= 21 PL= 0.326D-06 DiagD=F ESCF= -1.373135 Diff= 0.675D-09 RMSDP= 0.647D-06. It= 22 PL= 0.214D-06 DiagD=F ESCF= -1.373135 Diff=-0.470D-08 RMSDP= 0.528D-07. Energy= -0.050462755647 NIter= 23. Dipole moment= 2.078004 -0.017610 -0.699308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037873 0.000203526 -0.000939122 2 6 -0.000080137 -0.000135516 0.000198509 3 1 -0.000252492 0.000162932 0.000170631 4 1 -0.000096371 -0.000174154 -0.000217639 5 6 -0.000522751 0.000480334 -0.000002576 6 8 0.000688556 -0.000555121 0.000307153 7 6 -0.000869296 0.000075731 0.000134916 8 8 0.001131318 -0.000297603 -0.000364449 9 8 -0.000328428 0.000100833 0.000168010 10 6 -0.000607215 0.000306638 0.000026380 11 6 0.000645592 0.000012213 0.000083185 12 1 -0.000010460 -0.000011962 -0.000006365 13 1 0.000008614 -0.000057864 -0.000055619 14 6 0.000267732 -0.000316067 0.000356835 15 6 0.000604809 -0.000276911 -0.000287204 16 1 -0.000015321 -0.000036257 -0.000044522 17 1 0.000102036 0.000241553 0.000526150 18 1 0.000020564 0.000101337 -0.000087171 19 6 0.000081950 -0.000156150 0.000211164 20 6 -0.001090969 0.000098628 0.000103982 21 1 0.000139594 0.000256844 -0.000395304 22 1 0.000129685 0.000144404 0.000068057 23 1 0.000090863 -0.000167367 0.000045002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131318 RMS 0.000355032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001098243 RMS 0.000199783 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.21954 -0.00246 0.00199 0.00452 0.00663 Eigenvalues --- 0.00854 0.01251 0.01477 0.01509 0.01744 Eigenvalues --- 0.02064 0.02304 0.02571 0.02723 0.02841 Eigenvalues --- 0.02953 0.03187 0.03245 0.03570 0.03758 Eigenvalues --- 0.03909 0.04286 0.04310 0.05081 0.05723 Eigenvalues --- 0.06186 0.06993 0.08066 0.09186 0.10400 Eigenvalues --- 0.10878 0.11076 0.11209 0.12275 0.13709 Eigenvalues --- 0.14269 0.16269 0.16491 0.19795 0.24087 Eigenvalues --- 0.27553 0.28873 0.29106 0.29589 0.31774 Eigenvalues --- 0.33729 0.33887 0.34686 0.35657 0.35969 Eigenvalues --- 0.36230 0.36501 0.37385 0.39324 0.42033 Eigenvalues --- 0.44481 0.48744 0.53430 0.69323 0.72560 Eigenvalues --- 0.80044 0.97653 1.062091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15688 -0.01016 -0.01389 -0.00523 -0.04761 R6 R7 R8 R9 R10 1 0.22744 0.02559 0.01235 0.05601 -0.06891 R11 R12 R13 R14 R15 1 -0.00434 0.01286 0.14858 0.00990 0.17250 R16 R17 R18 R19 R20 1 0.00007 -0.14265 -0.00116 -0.14349 -0.01945 R21 R22 R23 R24 R25 1 -0.00640 0.03508 -0.00365 0.01331 -0.00784 R26 R27 R28 A1 A2 1 -0.00033 0.06703 -0.00603 0.05768 0.02458 A3 A4 A5 A6 A7 1 0.00546 0.02850 0.04295 0.03105 -0.00578 A8 A9 A10 A11 A12 1 -0.09104 -0.00908 -0.02670 0.03577 -0.01994 A13 A14 A15 A16 A17 1 -0.00371 -0.03012 0.11563 0.03368 -0.04689 A18 A19 A20 A21 A22 1 -0.00882 -0.03374 0.01918 0.02035 -0.03234 A23 A24 A25 A26 A27 1 0.00937 0.03038 0.04365 0.01442 0.00318 A28 A29 A30 A31 A32 1 0.05721 -0.05964 0.03996 0.01637 -0.04867 A33 A34 A35 A36 A37 1 -0.00747 0.22469 0.18104 0.05791 0.00875 A38 A39 A40 A41 A42 1 -0.00352 -0.00065 -0.01509 0.00269 0.08191 A43 A44 A45 A46 A47 1 -0.05710 -0.01448 -0.02598 0.26846 0.23130 A48 D1 D2 D3 D4 1 0.21434 0.01555 0.14533 0.10076 -0.16219 D5 D6 D7 D8 D9 1 -0.03242 -0.07699 0.04726 0.06888 0.07962 D10 D11 D12 D13 D14 1 -0.13551 -0.11389 -0.10315 -0.00730 -0.01388 D15 D16 D17 D18 D19 1 0.12470 0.11812 -0.05527 -0.01052 -0.01819 D20 D21 D22 D23 D24 1 0.02655 0.05732 0.05209 -0.02937 -0.01722 D25 D26 D27 D28 D29 1 -0.07790 -0.06073 0.02934 -0.07831 -0.04314 D30 D31 D32 D33 D34 1 0.01785 -0.03392 0.05830 0.00653 -0.15971 D35 D36 D37 D38 D39 1 0.01685 -0.12459 0.05197 0.15457 -0.01518 D40 D41 D42 D43 D44 1 0.10901 -0.06074 -0.13018 -0.11447 -0.14024 D45 D46 D47 D48 D49 1 0.03406 0.04977 0.02400 -0.14211 -0.06074 D50 D51 D52 D53 D54 1 -0.10967 -0.02830 -0.08458 -0.00321 -0.00914 D55 D56 D57 D58 D59 1 0.08648 0.06194 -0.07630 0.01933 -0.00521 D60 D61 D62 D63 D64 1 -0.06413 0.03149 0.00695 0.15537 0.11248 D65 D66 D67 D68 D69 1 0.11870 -0.01536 -0.05824 -0.05203 0.06732 D70 D71 D72 D73 D74 1 0.05615 -0.02775 0.11447 0.10329 0.01940 D75 D76 D77 1 0.08033 0.06915 -0.01474 RFO step: Lambda0=6.576510573D-07 Lambda=-2.48887262D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.032 Iteration 1 RMS(Cart)= 0.02848272 RMS(Int)= 0.00076575 Iteration 2 RMS(Cart)= 0.00084395 RMS(Int)= 0.00030652 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00030652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66528 -0.00026 0.00000 -0.00053 -0.00042 2.66486 R2 2.06467 -0.00008 0.00000 -0.00003 -0.00003 2.06464 R3 2.81246 -0.00013 0.00000 -0.00137 -0.00135 2.81111 R4 2.06470 -0.00005 0.00000 -0.00048 -0.00048 2.06422 R5 2.81236 -0.00006 0.00000 -0.00046 -0.00025 2.81212 R6 5.43386 -0.00041 0.00000 -0.01856 -0.01882 5.41505 R7 2.30733 -0.00077 0.00000 -0.00216 -0.00168 2.30566 R8 2.66359 0.00004 0.00000 0.00019 0.00029 2.66388 R9 4.52644 0.00009 0.00000 -0.03163 -0.03185 4.49459 R10 5.04275 -0.00003 0.00000 0.03449 0.03458 5.07733 R11 2.30544 0.00110 0.00000 0.00203 0.00258 2.30802 R12 2.66396 0.00021 0.00000 -0.00071 -0.00065 2.66331 R13 4.62017 -0.00028 0.00000 -0.04206 -0.04210 4.57807 R14 5.16114 -0.00007 0.00000 -0.13445 -0.13461 5.02652 R15 2.63817 0.00071 0.00000 0.00209 0.00207 2.64024 R16 2.07775 0.00001 0.00000 0.00010 0.00010 2.07785 R17 2.63534 0.00000 0.00000 -0.00019 -0.00021 2.63513 R18 2.07768 0.00001 0.00000 -0.00023 -0.00023 2.07745 R19 2.63603 -0.00010 0.00000 -0.00069 -0.00069 2.63534 R20 2.81493 0.00038 0.00000 0.00072 0.00074 2.81566 R21 2.08300 -0.00002 0.00000 -0.00038 -0.00038 2.08262 R22 2.12351 0.00001 0.00000 0.00045 0.00036 2.12387 R23 2.12879 0.00000 0.00000 -0.00079 -0.00079 2.12801 R24 2.87382 0.00078 0.00000 0.00601 0.00582 2.87963 R25 2.81538 0.00017 0.00000 0.00050 0.00050 2.81588 R26 2.08301 -0.00006 0.00000 0.00011 0.00011 2.08313 R27 2.12348 0.00034 0.00000 0.00389 0.00383 2.12731 R28 2.12819 0.00001 0.00000 -0.00062 -0.00062 2.12757 A1 2.20252 -0.00040 0.00000 -0.00587 -0.00583 2.19669 A2 1.86651 0.00037 0.00000 0.00142 0.00152 1.86802 A3 2.10046 0.00001 0.00000 0.00379 0.00375 2.10421 A4 2.19743 0.00019 0.00000 0.00759 0.00769 2.20512 A5 1.86768 -0.00018 0.00000 -0.00113 -0.00114 1.86653 A6 1.72846 -0.00012 0.00000 -0.03417 -0.03446 1.69400 A7 2.10125 -0.00001 0.00000 -0.00112 -0.00114 2.10011 A8 2.22871 -0.00011 0.00000 0.02612 0.02638 2.25509 A9 2.35386 -0.00012 0.00000 -0.00137 -0.00148 2.35238 A10 1.90318 0.00008 0.00000 0.00035 0.00012 1.90331 A11 2.02614 0.00004 0.00000 0.00102 0.00135 2.02749 A12 1.54067 0.00001 0.00000 -0.04916 -0.04961 1.49107 A13 2.35530 -0.00017 0.00000 -0.00488 -0.00533 2.34997 A14 1.90373 -0.00027 0.00000 -0.00047 -0.00069 1.90304 A15 1.61304 -0.00018 0.00000 0.00336 0.00328 1.61633 A16 2.02413 0.00045 0.00000 0.00540 0.00604 2.03017 A17 1.52749 0.00034 0.00000 0.05207 0.05145 1.57894 A18 1.88339 0.00000 0.00000 0.00003 0.00028 1.88368 A19 2.10155 -0.00005 0.00000 -0.00073 -0.00070 2.10085 A20 2.06164 0.00010 0.00000 0.00159 0.00147 2.06311 A21 2.10733 -0.00004 0.00000 -0.00042 -0.00036 2.10697 A22 2.10177 0.00003 0.00000 0.00042 0.00043 2.10221 A23 2.06072 -0.00001 0.00000 -0.00059 -0.00069 2.06003 A24 2.10783 -0.00001 0.00000 0.00127 0.00132 2.10915 A25 2.08622 -0.00006 0.00000 -0.00012 -0.00009 2.08613 A26 2.10286 0.00007 0.00000 0.00129 0.00132 2.10418 A27 2.02278 0.00000 0.00000 -0.00020 -0.00026 2.02252 A28 1.92785 -0.00015 0.00000 -0.00685 -0.00664 1.92122 A29 1.86959 0.00002 0.00000 0.00216 0.00200 1.87159 A30 1.98112 0.00011 0.00000 0.00016 0.00002 1.98115 A31 1.85442 0.00008 0.00000 0.00436 0.00453 1.85894 A32 1.92079 0.00000 0.00000 0.00272 0.00227 1.92306 A33 1.90493 -0.00006 0.00000 -0.00222 -0.00183 1.90309 A34 1.84559 -0.00020 0.00000 0.00368 0.00347 1.84906 A35 2.17370 -0.00015 0.00000 0.02906 0.02898 2.20268 A36 2.09017 0.00007 0.00000 0.00478 0.00479 2.09496 A37 2.10174 0.00002 0.00000 0.00015 0.00017 2.10190 A38 2.02211 -0.00006 0.00000 -0.00160 -0.00167 2.02043 A39 1.98143 -0.00017 0.00000 -0.00132 -0.00144 1.97999 A40 1.92235 0.00009 0.00000 -0.00340 -0.00388 1.91847 A41 1.90671 -0.00007 0.00000 0.00020 0.00059 1.90730 A42 1.92127 -0.00001 0.00000 0.00414 0.00439 1.92566 A43 1.87406 0.00016 0.00000 0.00103 0.00088 1.87494 A44 1.85292 0.00002 0.00000 -0.00051 -0.00037 1.85254 A45 0.93445 -0.00014 0.00000 -0.00159 -0.00150 0.93295 A46 1.33386 -0.00036 0.00000 0.00591 0.00648 1.34034 A47 1.87590 -0.00032 0.00000 0.00993 0.00973 1.88564 A48 2.21024 -0.00042 0.00000 -0.01377 -0.01448 2.19576 D1 0.00992 -0.00005 0.00000 -0.02240 -0.02241 -0.01249 D2 2.64542 -0.00005 0.00000 -0.01257 -0.01230 2.63312 D3 -2.63564 0.00008 0.00000 -0.02736 -0.02752 -2.66316 D4 -2.63131 -0.00003 0.00000 -0.02261 -0.02279 -2.65410 D5 0.00419 -0.00003 0.00000 -0.01278 -0.01268 -0.00849 D6 1.00632 0.00010 0.00000 -0.02758 -0.02790 0.97842 D7 3.11506 0.00011 0.00000 0.02207 0.02217 3.13723 D8 -0.01713 0.00000 0.00000 0.01427 0.01421 -0.00292 D9 -1.55669 -0.00029 0.00000 -0.04199 -0.04136 -1.59806 D10 0.43871 0.00028 0.00000 0.02515 0.02506 0.46377 D11 -2.69348 0.00017 0.00000 0.01734 0.01711 -2.67638 D12 2.05014 -0.00012 0.00000 -0.03892 -0.03847 2.01167 D13 -3.12986 -0.00003 0.00000 0.00362 0.00328 -3.12658 D14 0.01004 0.00006 0.00000 0.00735 0.00722 0.01726 D15 -0.46089 0.00004 0.00000 0.01583 0.01574 -0.44515 D16 2.67902 0.00013 0.00000 0.01956 0.01968 2.69870 D17 -2.23844 0.00018 0.00000 -0.01811 -0.01837 -2.25682 D18 1.24623 0.00005 0.00000 0.03648 0.03627 1.28250 D19 1.41205 0.00018 0.00000 -0.01503 -0.01511 1.39694 D20 -1.38646 0.00005 0.00000 0.03956 0.03954 -1.34692 D21 -0.02077 -0.00006 0.00000 0.00163 0.00170 -0.01907 D22 3.11949 0.00001 0.00000 0.00457 0.00482 3.12431 D23 -1.62810 0.00014 0.00000 0.01459 0.01488 -1.61322 D24 1.82901 0.00001 0.00000 0.05653 0.05723 1.88624 D25 0.02340 0.00004 0.00000 -0.00965 -0.00965 0.01375 D26 -3.11079 -0.00005 0.00000 -0.01573 -0.01590 -3.12669 D27 1.62395 -0.00003 0.00000 0.01187 0.01158 1.63553 D28 0.06915 -0.00016 0.00000 0.05716 0.05675 0.12590 D29 -1.83327 0.00010 0.00000 0.05618 0.05537 -1.77790 D30 -0.00338 0.00005 0.00000 0.00095 0.00094 -0.00244 D31 -2.97467 0.00003 0.00000 -0.00639 -0.00629 -2.98097 D32 2.96910 0.00010 0.00000 0.00384 0.00371 2.97280 D33 -0.00219 0.00008 0.00000 -0.00351 -0.00353 -0.00572 D34 0.59870 -0.00002 0.00000 -0.00694 -0.00678 0.59192 D35 -2.94990 0.00004 0.00000 0.00204 0.00221 -2.94769 D36 -2.71259 0.00003 0.00000 -0.00408 -0.00404 -2.71663 D37 0.02200 0.00009 0.00000 0.00490 0.00495 0.02694 D38 -0.60458 0.00004 0.00000 0.00140 0.00122 -0.60337 D39 2.94987 0.00000 0.00000 -0.00125 -0.00141 2.94846 D40 2.70793 0.00002 0.00000 -0.00589 -0.00596 2.70197 D41 -0.02080 -0.00002 0.00000 -0.00854 -0.00859 -0.02939 D42 2.75633 -0.00012 0.00000 0.01084 0.01053 2.76686 D43 -1.51442 -0.00009 0.00000 0.01367 0.01358 -1.50085 D44 0.58947 -0.00008 0.00000 0.01247 0.01267 0.60215 D45 -0.77978 -0.00006 0.00000 0.01372 0.01341 -0.76637 D46 1.23265 -0.00004 0.00000 0.01655 0.01645 1.24910 D47 -2.94664 -0.00003 0.00000 0.01535 0.01555 -2.93109 D48 -0.74121 -0.00018 0.00000 -0.04406 -0.04384 -0.78504 D49 -0.37713 0.00012 0.00000 -0.04793 -0.04878 -0.42592 D50 -2.76314 -0.00016 0.00000 -0.04558 -0.04534 -2.80849 D51 -2.39907 0.00014 0.00000 -0.04944 -0.05029 -2.44936 D52 1.45992 -0.00014 0.00000 -0.04684 -0.04696 1.41296 D53 1.82399 0.00016 0.00000 -0.05070 -0.05190 1.77209 D54 -0.01781 0.00006 0.00000 -0.02188 -0.02187 -0.03968 D55 2.14564 -0.00002 0.00000 -0.02003 -0.02015 2.12549 D56 -2.10875 0.00002 0.00000 -0.02247 -0.02247 -2.13122 D57 -2.18849 0.00017 0.00000 -0.01508 -0.01491 -2.20340 D58 -0.02504 0.00010 0.00000 -0.01323 -0.01318 -0.03822 D59 2.00375 0.00014 0.00000 -0.01568 -0.01550 1.98825 D60 2.06602 0.00012 0.00000 -0.02059 -0.02060 2.04542 D61 -2.05372 0.00004 0.00000 -0.01874 -0.01887 -2.07259 D62 -0.02493 0.00008 0.00000 -0.02119 -0.02119 -0.04612 D63 -0.56221 0.00001 0.00000 0.02094 0.02074 -0.54147 D64 -2.72626 0.00004 0.00000 0.02319 0.02352 -2.70273 D65 1.54720 -0.00007 0.00000 0.02108 0.02120 1.56839 D66 2.96847 -0.00006 0.00000 0.01204 0.01183 2.98030 D67 0.80443 -0.00004 0.00000 0.01429 0.01461 0.81904 D68 -1.20530 -0.00014 0.00000 0.01219 0.01228 -1.19302 D69 -1.49558 -0.00015 0.00000 -0.01078 -0.01036 -1.50593 D70 -1.45664 -0.00011 0.00000 -0.04153 -0.04157 -1.49821 D71 -1.83948 0.00013 0.00000 -0.06142 -0.06025 -1.89973 D72 0.70232 -0.00031 0.00000 -0.01194 -0.01184 0.69048 D73 0.74126 -0.00027 0.00000 -0.04269 -0.04305 0.69821 D74 0.35842 -0.00003 0.00000 -0.06258 -0.06174 0.29668 D75 2.72540 -0.00013 0.00000 -0.00893 -0.00881 2.71659 D76 2.76433 -0.00008 0.00000 -0.03968 -0.04002 2.72431 D77 2.38149 0.00015 0.00000 -0.05957 -0.05871 2.32279 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.140757 0.001800 NO RMS Displacement 0.028371 0.001200 NO Predicted change in Energy=-1.871022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609856 -3.450065 -0.448384 2 6 0 -0.758184 -3.107912 -0.451161 3 1 0 1.130704 -3.999087 0.339636 4 1 0 -1.487985 -3.351524 0.324240 5 6 0 -0.889601 -1.852249 -1.238883 6 8 0 -1.818652 -1.123052 -1.545122 7 6 0 1.319984 -2.412791 -1.243787 8 8 0 2.484797 -2.218393 -1.555434 9 8 0 0.381968 -1.471744 -1.713742 10 6 0 -1.394843 -5.581812 -1.076778 11 6 0 -0.046309 -5.945368 -1.040384 12 1 0 -2.120362 -6.069852 -0.410106 13 1 0 0.303021 -6.720783 -0.343786 14 6 0 0.861643 -5.168039 -1.758845 15 6 0 0.442798 -4.555777 -3.051036 16 1 0 1.946703 -5.300527 -1.618617 17 1 0 1.105130 -3.681543 -3.296380 18 1 0 0.615818 -5.324132 -3.855882 19 6 0 -1.755160 -4.459998 -1.822561 20 6 0 -1.020227 -4.130332 -3.076192 21 1 0 -1.095614 -3.028784 -3.295645 22 1 0 -2.767139 -4.032004 -1.733781 23 1 0 -1.545391 -4.654827 -3.922759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410181 0.000000 3 H 1.092558 2.233259 0.000000 4 H 2.237766 1.092339 2.697611 0.000000 5 C 2.329437 1.488109 3.343990 2.247052 0.000000 6 O 3.537721 2.502202 4.530186 2.927446 1.220101 7 C 1.487576 2.330285 2.249309 3.350316 2.279582 8 O 2.501595 3.539433 2.931847 4.538739 3.408934 9 O 2.359410 2.360318 3.341321 3.344198 1.409667 10 C 2.993000 2.630003 3.299945 2.635472 3.767120 11 C 2.647179 2.984142 2.660418 3.266291 4.183799 12 H 3.784025 3.260415 3.926781 2.885909 4.470998 13 H 3.286744 3.767030 2.925705 3.873740 5.091775 14 C 2.175348 2.928822 2.417119 3.627633 3.785721 15 C 2.832720 3.209052 3.504251 4.070704 3.516852 16 H 2.565309 3.672454 2.488846 4.401179 4.481008 17 H 2.899993 3.449095 3.649945 4.465651 3.399789 18 H 3.888857 4.288547 4.429811 5.078444 4.600973 19 C 2.915756 2.168603 3.635347 2.430814 2.808956 20 C 3.166277 2.829275 4.038763 3.519698 2.929579 21 H 3.345594 2.865521 4.371870 3.655363 2.378434 22 H 3.659917 2.556357 4.415124 2.516890 2.919145 23 H 4.262372 3.881318 5.075380 4.442847 3.935441 6 7 8 9 10 6 O 0.000000 7 C 3.406650 0.000000 8 O 4.440670 1.221354 0.000000 9 O 2.234445 1.409362 2.237060 0.000000 10 C 4.503277 4.176227 5.156870 4.522769 0.000000 11 C 5.162431 3.793050 4.534547 4.544242 1.397156 12 H 5.084302 5.089705 6.111711 5.394786 1.099551 13 H 6.105677 4.516969 5.147791 5.425442 2.171929 14 C 4.857116 2.840203 3.372894 3.727562 2.393356 15 C 4.377845 2.937344 3.445280 3.362040 2.885718 16 H 5.624463 2.978639 3.129390 4.137272 3.396857 17 H 4.261605 2.422608 2.659922 2.812636 3.845454 18 H 5.377298 3.974267 4.293106 4.414107 3.439852 19 C 3.349062 3.739325 4.803477 3.675435 1.394449 20 C 3.467765 3.432818 4.272401 3.300077 2.498957 21 H 2.686806 3.228728 4.062563 2.666466 3.395712 22 H 3.065489 4.423405 5.559121 4.058596 2.171809 23 H 4.266294 4.518184 5.270944 4.327410 2.996927 11 12 13 14 15 11 C 0.000000 12 H 2.171278 0.000000 13 H 1.099340 2.510159 0.000000 14 C 1.394562 3.394808 2.173813 0.000000 15 C 2.492571 3.979538 3.469292 1.489985 0.000000 16 H 2.173078 4.312004 2.518732 1.102076 2.206401 17 H 3.397091 4.943521 4.312559 2.152433 1.123905 18 H 2.958272 4.462752 3.792531 2.117159 1.126092 19 C 2.395475 2.172563 3.396179 2.711649 2.519790 20 C 2.896098 3.475637 3.990922 2.520649 1.523836 21 H 3.833237 4.315616 4.929554 3.281619 2.181342 22 H 3.397746 2.514610 4.311322 3.802534 3.509015 23 H 3.495830 3.830355 4.527012 3.277151 2.173155 16 17 18 19 20 16 H 0.000000 17 H 2.478758 0.000000 18 H 2.603299 1.802933 0.000000 19 C 3.801561 3.310497 3.240781 0.000000 20 C 3.506643 2.183354 2.170189 1.490099 0.000000 21 H 4.150774 2.295511 2.917446 2.157162 1.125723 22 H 4.882900 4.190346 4.197298 1.102344 2.205320 23 H 4.233286 2.892212 2.263463 2.119620 1.125863 21 22 23 21 H 0.000000 22 H 2.497971 0.000000 23 H 1.799885 2.583060 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 0.280068 0.693977 -1.110485 2 6 0 0.302188 -0.715975 -1.097947 3 1 0 -0.086605 1.321115 -1.926531 4 1 0 -0.052064 -1.376065 -1.892924 5 6 0 1.444035 -1.124164 -0.235373 6 8 0 1.923107 -2.192590 0.107557 7 6 0 1.400033 1.154965 -0.246742 8 8 0 1.833848 2.247130 0.085951 9 8 0 2.072838 0.030716 0.272583 10 6 0 -2.285525 -0.771049 -0.631450 11 6 0 -2.330789 0.624562 -0.679023 12 1 0 -2.883120 -1.370870 -1.332955 13 1 0 -2.962074 1.136563 -1.419213 14 6 0 -1.413848 1.336731 0.093530 15 6 0 -0.993815 0.797577 1.417516 16 1 0 -1.287842 2.422703 -0.045603 17 1 0 -0.009075 1.245742 1.721812 18 1 0 -1.751265 1.145178 2.174832 19 6 0 -1.323091 -1.372047 0.179110 20 6 0 -0.913668 -0.723644 1.456742 21 1 0 0.126306 -1.045674 1.743105 22 1 0 -1.131108 -2.455247 0.108517 23 1 0 -1.595025 -1.111088 2.264953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197581 0.8838290 0.6767784 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 424.9524395498 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= 0.970D+00 DiagD=T ESCF= 228.465359 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 47.047880 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.557D-01 DiagD=T ESCF= 7.996180 Diff=-0.391D+02 RMSDP= 0.257D-01. It= 4 PL= 0.340D-01 DiagD=F ESCF= -3.307195 Diff=-0.113D+02 RMSDP= 0.581D-02. It= 5 PL= 0.130D-01 DiagD=F ESCF= -1.197071 Diff= 0.211D+01 RMSDP= 0.247D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.316109 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.456108 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.140D-02 DiagD=F ESCF= -1.370755 Diff= 0.854D-01 RMSDP= 0.189D-03. It= 9 PL= 0.868D-03 DiagD=F ESCF= -1.371407 Diff=-0.652D-03 RMSDP= 0.244D-03. It= 10 PL= 0.196D-03 DiagD=F ESCF= -1.372113 Diff=-0.706D-03 RMSDP= 0.367D-04. It= 11 PL= 0.929D-04 DiagD=F ESCF= -1.371743 Diff= 0.370D-03 RMSDP= 0.228D-04. It= 12 PL= 0.692D-04 DiagD=F ESCF= -1.371752 Diff=-0.860D-05 RMSDP= 0.375D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.371767 Diff=-0.152D-04 RMSDP= 0.669D-05. It= 14 PL= 0.120D-04 DiagD=F ESCF= -1.371760 Diff= 0.723D-05 RMSDP= 0.446D-05. It= 15 PL= 0.832D-05 DiagD=F ESCF= -1.371760 Diff=-0.305D-06 RMSDP= 0.895D-05. It= 16 PL= 0.163D-05 DiagD=F ESCF= -1.371761 Diff=-0.791D-06 RMSDP= 0.126D-05. It= 17 PL= 0.233D-05 DiagD=F ESCF= -1.371760 Diff= 0.433D-06 RMSDP= 0.779D-06. It= 18 PL= 0.147D-05 DiagD=F ESCF= -1.371760 Diff=-0.954D-08 RMSDP= 0.148D-05. It= 19 PL= 0.355D-06 DiagD=F ESCF= -1.371760 Diff=-0.221D-07 RMSDP= 0.247D-06. 4-point extrapolation. It= 20 PL= 0.447D-06 DiagD=F ESCF= -1.371760 Diff= 0.110D-07 RMSDP= 0.159D-06. It= 21 PL= 0.371D-06 DiagD=F ESCF= -1.371760 Diff= 0.789D-09 RMSDP= 0.768D-06. It= 22 PL= 0.292D-06 DiagD=F ESCF= -1.371760 Diff=-0.625D-08 RMSDP= 0.721D-07. Energy= -0.050412252689 NIter= 23. Dipole moment= -2.062926 -0.045238 -0.700147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112990 -0.000736185 0.001115755 2 6 0.001068744 0.000617981 -0.000341676 3 1 0.000173387 0.000066858 -0.000080848 4 1 0.000292540 -0.000229202 0.000190043 5 6 0.000400566 -0.000425584 0.000300290 6 8 -0.000490855 0.000772053 -0.000158954 7 6 0.001663307 -0.000217531 -0.000001331 8 8 -0.001934069 0.000339055 0.000210458 9 8 0.000590914 0.000500349 -0.000157184 10 6 -0.000073845 0.000103423 -0.000661415 11 6 0.000382509 0.000770240 -0.000538638 12 1 0.000025170 0.000079193 0.000040749 13 1 0.000000622 0.000174994 0.000163483 14 6 -0.000818679 -0.000570585 -0.000252296 15 6 -0.001030879 0.000158024 0.000343223 16 1 -0.000044779 0.000007004 0.000079500 17 1 -0.000373696 0.000035241 -0.000316899 18 1 0.000201158 0.000162659 -0.000107003 19 6 -0.000011147 -0.000162191 0.000102949 20 6 0.001102354 0.000040759 0.000147606 21 1 -0.000108960 -0.001147278 -0.000060961 22 1 -0.000115961 -0.000103625 -0.000080452 23 1 0.000214588 -0.000235653 0.000063603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934069 RMS 0.000543737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001749413 RMS 0.000306178 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 26 27 28 29 30 32 33 34 35 36 37 38 39 41 42 43 44 Eigenvalues --- -0.22127 0.00117 0.00234 0.00465 0.00589 Eigenvalues --- 0.00847 0.01261 0.01474 0.01492 0.01728 Eigenvalues --- 0.02035 0.02297 0.02568 0.02716 0.02836 Eigenvalues --- 0.02954 0.03161 0.03250 0.03581 0.03782 Eigenvalues --- 0.03907 0.04291 0.04321 0.05121 0.05723 Eigenvalues --- 0.06211 0.06992 0.08109 0.09271 0.10399 Eigenvalues --- 0.10890 0.11086 0.11224 0.12334 0.13789 Eigenvalues --- 0.14296 0.16374 0.16590 0.19823 0.24111 Eigenvalues --- 0.27562 0.28904 0.29239 0.29630 0.31787 Eigenvalues --- 0.33730 0.33994 0.34697 0.35683 0.35994 Eigenvalues --- 0.36240 0.36501 0.37390 0.39335 0.42053 Eigenvalues --- 0.44545 0.48765 0.53481 0.69330 0.72564 Eigenvalues --- 0.80143 0.97761 1.064781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15933 -0.01023 -0.01295 -0.00537 -0.04679 R6 R7 R8 R9 R10 1 0.22701 0.02360 0.01373 0.06000 -0.05982 R11 R12 R13 R14 R15 1 -0.00533 0.01121 0.14257 -0.00621 0.17372 R16 R17 R18 R19 R20 1 0.00004 -0.14366 -0.00119 -0.14520 -0.01987 R21 R22 R23 R24 R25 1 -0.00642 0.03265 -0.00366 0.01416 -0.00839 R26 R27 R28 A1 A2 1 -0.00040 0.06964 -0.00584 0.05669 0.02641 A3 A4 A5 A6 A7 1 0.00487 0.02955 0.04123 0.03060 -0.00691 A8 A9 A10 A11 A12 1 -0.09180 -0.00697 -0.02609 0.03307 -0.01973 A13 A14 A15 A16 A17 1 -0.00142 -0.03123 0.12211 0.03262 -0.04819 A18 A19 A20 A21 A22 1 -0.00932 -0.03406 0.01971 0.02016 -0.03266 A23 A24 A25 A26 A27 1 0.00930 0.03052 0.04364 0.01430 0.00304 A28 A29 A30 A31 A32 1 0.05696 -0.06019 0.04047 0.01730 -0.04951 A33 A34 A35 A36 A37 1 -0.00708 0.22397 0.18401 0.05673 0.00821 A38 A39 A40 A41 A42 1 -0.00357 -0.00114 -0.01270 0.00253 0.08267 A43 A44 A45 A46 A47 1 -0.05741 -0.01681 -0.02583 0.26966 0.23177 A48 D1 D2 D3 D4 1 0.20980 0.01493 0.14472 0.10041 -0.16221 D5 D6 D7 D8 D9 1 -0.03242 -0.07673 0.04671 0.06923 0.07969 D10 D11 D12 D13 D14 1 -0.13651 -0.11399 -0.10353 -0.00706 -0.01476 D15 D16 D17 D18 D19 1 0.12461 0.11691 -0.05340 -0.00962 -0.01782 D20 D21 D22 D23 D24 1 0.02596 0.05865 0.05260 -0.02827 -0.01124 D25 D26 D27 D28 D29 1 -0.07855 -0.06065 0.03319 -0.06651 -0.03576 D30 D31 D32 D33 D34 1 0.01656 -0.03549 0.05771 0.00566 -0.16112 D35 D36 D37 D38 D39 1 0.01547 -0.12520 0.05138 0.15539 -0.01492 D40 D41 D42 D43 D44 1 0.10931 -0.06100 -0.13122 -0.11451 -0.13982 D45 D46 D47 D48 D49 1 0.03339 0.05009 0.02479 -0.14357 -0.06031 D50 D51 D52 D53 D54 1 -0.11101 -0.02775 -0.08617 -0.00290 -0.01078 D55 D56 D57 D58 D59 1 0.08711 0.06110 -0.07730 0.02059 -0.00542 D60 D61 D62 D63 D64 1 -0.06588 0.03201 0.00601 0.15750 0.11135 D65 D66 D67 D68 D69 1 0.12018 -0.01295 -0.05910 -0.05027 0.06558 D70 D71 D72 D73 D74 1 0.05326 -0.03266 0.11407 0.10175 0.01584 D75 D76 D77 1 0.07869 0.06637 -0.01954 RFO step: Lambda0=4.068202263D-06 Lambda=-1.72932970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02349408 RMS(Int)= 0.00053354 Iteration 2 RMS(Cart)= 0.00073209 RMS(Int)= 0.00018962 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66486 -0.00071 0.00000 -0.00021 -0.00013 2.66472 R2 2.06464 -0.00001 0.00000 -0.00001 -0.00001 2.06463 R3 2.81111 0.00049 0.00000 0.00101 0.00100 2.81211 R4 2.06422 -0.00001 0.00000 0.00031 0.00031 2.06453 R5 2.81212 0.00013 0.00000 -0.00060 -0.00042 2.81170 R6 5.41505 0.00043 0.00000 0.04424 0.04407 5.45912 R7 2.30566 0.00063 0.00000 0.00029 0.00045 2.30610 R8 2.66388 -0.00003 0.00000 0.00003 -0.00005 2.66383 R9 4.49459 0.00028 0.00000 0.06546 0.06533 4.55992 R10 5.07733 0.00037 0.00000 0.00705 0.00720 5.08453 R11 2.30802 -0.00175 0.00000 -0.00225 -0.00196 2.30607 R12 2.66331 -0.00023 0.00000 0.00071 0.00054 2.66384 R13 4.57807 0.00034 0.00000 -0.00786 -0.00799 4.57008 R14 5.02652 -0.00005 0.00000 0.05628 0.05627 5.08279 R15 2.64024 -0.00025 0.00000 -0.00060 -0.00062 2.63962 R16 2.07785 -0.00003 0.00000 -0.00015 -0.00015 2.07770 R17 2.63513 -0.00078 0.00000 -0.00014 -0.00015 2.63498 R18 2.07745 -0.00002 0.00000 0.00021 0.00021 2.07766 R19 2.63534 -0.00092 0.00000 -0.00036 -0.00037 2.63497 R20 2.81566 -0.00055 0.00000 -0.00064 -0.00063 2.81503 R21 2.08262 -0.00003 0.00000 0.00029 0.00029 2.08291 R22 2.12387 -0.00002 0.00000 0.00035 0.00035 2.12422 R23 2.12801 0.00000 0.00000 0.00015 0.00015 2.12815 R24 2.87963 -0.00129 0.00000 -0.00298 -0.00289 2.87674 R25 2.81588 -0.00041 0.00000 -0.00047 -0.00046 2.81542 R26 2.08313 0.00006 0.00000 -0.00023 -0.00023 2.08289 R27 2.12731 -0.00061 0.00000 -0.00313 -0.00307 2.12423 R28 2.12757 -0.00004 0.00000 0.00048 0.00048 2.12806 A1 2.19669 0.00043 0.00000 0.00232 0.00236 2.19905 A2 1.86802 -0.00045 0.00000 -0.00119 -0.00113 1.86689 A3 2.10421 0.00001 0.00000 -0.00268 -0.00271 2.10150 A4 2.20512 -0.00042 0.00000 -0.00568 -0.00563 2.19949 A5 1.86653 0.00041 0.00000 0.00122 0.00111 1.86765 A6 1.69400 0.00026 0.00000 0.02634 0.02612 1.72012 A7 2.10011 0.00003 0.00000 0.00150 0.00163 2.10174 A8 2.25509 0.00006 0.00000 -0.02447 -0.02429 2.23080 A9 2.35238 0.00025 0.00000 0.00126 0.00128 2.35367 A10 1.90331 -0.00005 0.00000 0.00001 -0.00008 1.90322 A11 2.02749 -0.00021 0.00000 -0.00126 -0.00120 2.02629 A12 1.49107 0.00012 0.00000 0.04307 0.04271 1.53377 A13 2.34997 0.00049 0.00000 0.00420 0.00401 2.35398 A14 1.90304 0.00038 0.00000 0.00054 0.00047 1.90351 A15 1.61633 0.00018 0.00000 -0.00383 -0.00393 1.61239 A16 2.03017 -0.00087 0.00000 -0.00475 -0.00448 2.02569 A17 1.57894 -0.00041 0.00000 -0.03447 -0.03492 1.54402 A18 1.88368 -0.00028 0.00000 -0.00047 -0.00030 1.88338 A19 2.10085 0.00012 0.00000 0.00044 0.00047 2.10132 A20 2.06311 -0.00019 0.00000 -0.00143 -0.00148 2.06163 A21 2.10697 0.00004 0.00000 0.00069 0.00071 2.10768 A22 2.10221 -0.00010 0.00000 -0.00088 -0.00087 2.10134 A23 2.06003 0.00014 0.00000 0.00140 0.00135 2.06138 A24 2.10915 -0.00004 0.00000 -0.00122 -0.00120 2.10795 A25 2.08613 0.00008 0.00000 0.00283 0.00281 2.08894 A26 2.10418 -0.00010 0.00000 -0.00152 -0.00151 2.10267 A27 2.02252 0.00006 0.00000 -0.00042 -0.00041 2.02211 A28 1.92122 0.00010 0.00000 0.00270 0.00265 1.92387 A29 1.87159 0.00009 0.00000 0.00134 0.00135 1.87294 A30 1.98115 -0.00021 0.00000 -0.00018 -0.00039 1.98076 A31 1.85894 -0.00015 0.00000 -0.00400 -0.00399 1.85496 A32 1.92306 0.00007 0.00000 -0.00178 -0.00168 1.92138 A33 1.90309 0.00010 0.00000 0.00173 0.00189 1.90498 A34 1.84906 0.00024 0.00000 0.01253 0.01259 1.86165 A35 2.20268 0.00013 0.00000 -0.00654 -0.00678 2.19590 A36 2.09496 -0.00022 0.00000 -0.00571 -0.00574 2.08922 A37 2.10190 0.00008 0.00000 0.00098 0.00097 2.10287 A38 2.02043 0.00012 0.00000 0.00172 0.00172 2.02215 A39 1.97999 0.00041 0.00000 0.00185 0.00161 1.98161 A40 1.91847 -0.00027 0.00000 0.00157 0.00171 1.92018 A41 1.90730 -0.00009 0.00000 -0.00247 -0.00233 1.90497 A42 1.92566 -0.00005 0.00000 -0.00079 -0.00080 1.92486 A43 1.87494 -0.00021 0.00000 -0.00224 -0.00222 1.87271 A44 1.85254 0.00020 0.00000 0.00198 0.00194 1.85448 A45 0.93295 0.00012 0.00000 -0.00518 -0.00510 0.92785 A46 1.34034 0.00044 0.00000 -0.01540 -0.01487 1.32547 A47 1.88564 0.00042 0.00000 -0.02070 -0.02067 1.86496 A48 2.19576 0.00046 0.00000 -0.00138 -0.00201 2.19375 D1 -0.01249 -0.00009 0.00000 0.00999 0.00996 -0.00253 D2 2.63312 -0.00001 0.00000 0.00474 0.00493 2.63805 D3 -2.66316 0.00002 0.00000 0.02242 0.02235 -2.64081 D4 -2.65410 -0.00004 0.00000 0.01412 0.01395 -2.64015 D5 -0.00849 0.00004 0.00000 0.00886 0.00892 0.00043 D6 0.97842 0.00007 0.00000 0.02655 0.02634 1.00476 D7 3.13723 -0.00006 0.00000 -0.00805 -0.00791 3.12932 D8 -0.00292 0.00003 0.00000 -0.00657 -0.00660 -0.00952 D9 -1.59806 0.00039 0.00000 0.03124 0.03171 -1.56634 D10 0.46377 -0.00016 0.00000 -0.00588 -0.00590 0.45787 D11 -2.67638 -0.00008 0.00000 -0.00440 -0.00459 -2.68097 D12 2.01167 0.00028 0.00000 0.03341 0.03372 2.04539 D13 -3.12658 0.00000 0.00000 -0.00484 -0.00506 -3.13164 D14 0.01726 -0.00010 0.00000 -0.00841 -0.00848 0.00879 D15 -0.44515 -0.00009 0.00000 -0.01216 -0.01221 -0.45736 D16 2.69870 -0.00019 0.00000 -0.01573 -0.01564 2.68306 D17 -2.25682 -0.00026 0.00000 0.01492 0.01477 -2.24205 D18 1.28250 -0.00013 0.00000 -0.03173 -0.03204 1.25046 D19 1.39694 0.00005 0.00000 0.01912 0.01908 1.41602 D20 -1.34692 0.00018 0.00000 -0.02753 -0.02773 -1.37465 D21 -0.01907 0.00013 0.00000 0.00429 0.00433 -0.01474 D22 3.12431 0.00005 0.00000 0.00146 0.00162 3.12593 D23 -1.61322 0.00004 0.00000 -0.00533 -0.00509 -1.61831 D24 1.88624 0.00015 0.00000 -0.04805 -0.04735 1.83890 D25 0.01375 -0.00010 0.00000 0.00126 0.00126 0.01501 D26 -3.12669 -0.00003 0.00000 0.00243 0.00229 -3.12441 D27 1.63553 -0.00004 0.00000 -0.01470 -0.01495 1.62057 D28 0.12590 0.00000 0.00000 -0.04781 -0.04810 0.07779 D29 -1.77790 -0.00036 0.00000 -0.04650 -0.04705 -1.82496 D30 -0.00244 -0.00007 0.00000 0.00168 0.00168 -0.00076 D31 -2.98097 -0.00006 0.00000 0.00667 0.00666 -2.97431 D32 2.97280 -0.00023 0.00000 -0.00031 -0.00032 2.97249 D33 -0.00572 -0.00021 0.00000 0.00468 0.00466 -0.00106 D34 0.59192 0.00002 0.00000 0.00745 0.00743 0.59935 D35 -2.94769 -0.00002 0.00000 -0.00087 -0.00088 -2.94857 D36 -2.71663 -0.00013 0.00000 0.00542 0.00540 -2.71123 D37 0.02694 -0.00017 0.00000 -0.00290 -0.00290 0.02404 D38 -0.60337 0.00010 0.00000 0.00306 0.00306 -0.60031 D39 2.94846 -0.00002 0.00000 0.00066 0.00066 2.94912 D40 2.70197 0.00012 0.00000 0.00804 0.00803 2.71000 D41 -0.02939 0.00000 0.00000 0.00563 0.00563 -0.02376 D42 2.76686 -0.00003 0.00000 -0.02539 -0.02540 2.74146 D43 -1.50085 -0.00010 0.00000 -0.02798 -0.02800 -1.52885 D44 0.60215 -0.00004 0.00000 -0.02499 -0.02495 0.57720 D45 -0.76637 0.00005 0.00000 -0.02339 -0.02341 -0.78978 D46 1.24910 -0.00002 0.00000 -0.02598 -0.02601 1.22309 D47 -2.93109 0.00004 0.00000 -0.02300 -0.02296 -2.95405 D48 -0.78504 0.00036 0.00000 0.03827 0.03848 -0.74657 D49 -0.42592 -0.00011 0.00000 0.05298 0.05253 -0.37339 D50 -2.80849 0.00029 0.00000 0.03752 0.03775 -2.77074 D51 -2.44936 -0.00018 0.00000 0.05223 0.05180 -2.39756 D52 1.41296 0.00022 0.00000 0.03870 0.03867 1.45164 D53 1.77209 -0.00025 0.00000 0.05341 0.05272 1.82481 D54 -0.03968 0.00002 0.00000 0.03546 0.03546 -0.00422 D55 2.12549 0.00004 0.00000 0.03698 0.03691 2.16240 D56 -2.13122 0.00008 0.00000 0.03884 0.03887 -2.09235 D57 -2.20340 -0.00002 0.00000 0.03342 0.03356 -2.16984 D58 -0.03822 0.00000 0.00000 0.03494 0.03500 -0.00322 D59 1.98825 0.00005 0.00000 0.03680 0.03696 2.02521 D60 2.04542 0.00006 0.00000 0.03825 0.03823 2.08365 D61 -2.07259 0.00008 0.00000 0.03977 0.03967 -2.03292 D62 -0.04612 0.00012 0.00000 0.04163 0.04163 -0.00448 D63 -0.54147 -0.00003 0.00000 -0.02927 -0.02928 -0.57075 D64 -2.70273 0.00006 0.00000 -0.03209 -0.03210 -2.73483 D65 1.56839 -0.00003 0.00000 -0.03277 -0.03274 1.53566 D66 2.98030 0.00002 0.00000 -0.02126 -0.02128 2.95902 D67 0.81904 0.00011 0.00000 -0.02408 -0.02410 0.79494 D68 -1.19302 0.00002 0.00000 -0.02477 -0.02474 -1.21776 D69 -1.50593 0.00019 0.00000 0.00862 0.00906 -1.49687 D70 -1.49821 0.00009 0.00000 0.03490 0.03484 -1.46337 D71 -1.89973 -0.00011 0.00000 0.05677 0.05727 -1.84247 D72 0.69048 0.00048 0.00000 0.01155 0.01179 0.70227 D73 0.69821 0.00038 0.00000 0.03784 0.03757 0.73578 D74 0.29668 0.00018 0.00000 0.05970 0.05999 0.35668 D75 2.71659 0.00032 0.00000 0.00961 0.00983 2.72642 D76 2.72431 0.00022 0.00000 0.03589 0.03561 2.75992 D77 2.32279 0.00001 0.00000 0.05776 0.05804 2.38082 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.096877 0.001800 NO RMS Displacement 0.023512 0.001200 NO Predicted change in Energy=-9.103051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606427 -3.458519 -0.439768 2 6 0 -0.757752 -3.102214 -0.461533 3 1 0 1.112288 -4.014600 0.353044 4 1 0 -1.495107 -3.335472 0.310126 5 6 0 -0.867244 -1.847355 -1.253462 6 8 0 -1.785160 -1.111399 -1.577527 7 6 0 1.338244 -2.422587 -1.218060 8 8 0 2.507906 -2.229604 -1.507587 9 8 0 0.415396 -1.474004 -1.703493 10 6 0 -1.392048 -5.584773 -1.072144 11 6 0 -0.041470 -5.940290 -1.046288 12 1 0 -2.109183 -6.074296 -0.397662 13 1 0 0.317325 -6.712471 -0.350734 14 6 0 0.858047 -5.156729 -1.768201 15 6 0 0.430798 -4.538266 -3.054289 16 1 0 1.944474 -5.285936 -1.634432 17 1 0 1.071731 -3.644810 -3.287774 18 1 0 0.627947 -5.289927 -3.869394 19 6 0 -1.763071 -4.466097 -1.817243 20 6 0 -1.040292 -4.147595 -3.080497 21 1 0 -1.144019 -3.055113 -3.324047 22 1 0 -2.776258 -4.042445 -1.723114 23 1 0 -1.556024 -4.706092 -3.911308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410111 0.000000 3 H 1.092553 2.234510 0.000000 4 H 2.234710 1.092502 2.694730 0.000000 5 C 2.330161 1.487887 3.346095 2.248001 0.000000 6 O 3.538807 2.502869 4.533308 2.931529 1.220336 7 C 1.488103 2.329684 2.248094 3.346131 2.279544 8 O 2.503216 3.538389 2.931878 4.533336 3.406219 9 O 2.360465 2.360044 3.342099 3.342117 1.409640 10 C 2.985759 2.634061 3.281509 2.642091 3.778437 11 C 2.635682 2.984908 2.645292 3.276888 4.180543 12 H 3.770756 3.265535 3.896638 2.894686 4.487966 13 H 3.267982 3.768558 2.899272 3.889186 5.087973 14 C 2.170705 2.922194 2.422556 3.629566 3.767431 15 C 2.834152 3.193318 3.514054 4.058955 3.488394 16 H 2.560673 3.666928 2.501778 4.406397 4.458109 17 H 2.891772 3.410140 3.659774 4.430489 3.335999 18 H 3.888039 4.280160 4.437345 5.078941 4.574931 19 C 2.920132 2.169975 3.630659 2.424008 2.824564 20 C 3.187469 2.834012 4.054688 3.516067 2.942636 21 H 3.397920 2.888841 4.419562 3.661840 2.413008 22 H 3.664765 2.559294 4.408174 2.505040 2.946749 23 H 4.276005 3.887237 5.077672 4.438785 3.963703 6 7 8 9 10 6 O 0.000000 7 C 3.406477 0.000000 8 O 4.436856 1.220318 0.000000 9 O 2.233786 1.409646 2.233362 0.000000 10 C 4.518962 4.180336 5.162984 4.534741 0.000000 11 C 5.161478 3.782506 4.525627 4.537439 1.396826 12 H 5.111499 5.088496 6.109918 5.407530 1.099474 13 H 6.107166 4.494178 5.121821 5.411202 2.171196 14 C 4.836072 2.829978 3.370165 3.709796 2.393876 15 C 4.339898 2.944707 3.469379 3.348819 2.889090 16 H 5.598230 2.956290 3.110420 4.107758 3.396741 17 H 4.183891 2.418382 2.689697 2.766427 3.839620 18 H 5.341894 3.969349 4.298599 4.392900 3.462936 19 C 3.363324 3.762062 4.831049 3.702874 1.394370 20 C 3.468752 3.478758 4.329254 3.341146 2.494533 21 H 2.690617 3.316157 4.161435 2.749159 3.395845 22 H 3.097499 4.450635 5.590638 4.096820 2.172228 23 H 4.291953 4.565607 5.331641 4.382617 2.976546 11 12 13 14 15 11 C 0.000000 12 H 2.171201 0.000000 13 H 1.099451 2.509464 0.000000 14 C 1.394366 3.394814 2.173000 0.000000 15 C 2.494148 3.983536 3.471204 1.489651 0.000000 16 H 2.172111 4.310829 2.516048 1.102231 2.205952 17 H 3.395983 4.936939 4.313453 2.154219 1.124088 18 H 2.973385 4.489994 3.808030 2.117947 1.126169 19 C 2.394061 2.172857 3.394834 2.711021 2.519634 20 C 2.889534 3.471644 3.984134 2.518762 1.522306 21 H 3.837713 4.314016 4.934813 3.293282 2.180036 22 H 3.396907 2.515995 4.310768 3.801556 3.507573 23 H 3.467775 3.810995 4.495852 3.259404 2.170278 16 17 18 19 20 16 H 0.000000 17 H 2.487672 0.000000 18 H 2.593900 1.800454 0.000000 19 C 3.801506 3.297435 3.256837 0.000000 20 C 3.506530 2.180917 2.170322 1.489854 0.000000 21 H 4.167752 2.293165 2.903732 2.155124 1.124096 22 H 4.882565 4.172924 4.213234 1.102220 2.206156 23 H 4.215907 2.901760 2.261050 2.117918 1.126119 21 22 23 21 H 0.000000 22 H 2.490384 0.000000 23 H 1.800099 2.591832 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 0.290719 0.704343 -1.101169 2 6 0 0.293125 -0.705765 -1.100543 3 1 0 -0.068019 1.345503 -1.909806 4 1 0 -0.065333 -1.349224 -1.907406 5 6 0 1.425929 -1.138674 -0.238479 6 8 0 1.886541 -2.216720 0.100454 7 6 0 1.422838 1.140867 -0.239657 8 8 0 1.882047 2.220133 0.097224 9 8 0 2.077002 0.002242 0.272890 10 6 0 -2.303864 -0.705770 -0.660174 11 6 0 -2.308633 0.691039 -0.665258 12 1 0 -2.911267 -1.266802 -1.384843 13 1 0 -2.919260 1.242631 -1.394418 14 6 0 -1.374772 1.354071 0.130072 15 6 0 -0.968678 0.765889 1.437049 16 1 0 -1.219694 2.440042 0.022685 17 1 0 0.039040 1.158440 1.743615 18 1 0 -1.699430 1.133062 2.211286 19 6 0 -1.364799 -1.356918 0.138844 20 6 0 -0.960040 -0.756388 1.440843 21 1 0 0.053488 -1.134678 1.746212 22 1 0 -1.202106 -2.442466 0.038819 23 1 0 -1.683087 -1.127912 2.220148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201015 0.8814825 0.6758514 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 424.7890719368 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= 12.572253 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.382015 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275338 Diff=-0.893D+00 RMSDP= 0.239D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.412184 Diff=-0.137D+00 RMSDP= 0.295D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.373705 Diff= 0.385D-01 RMSDP= 0.119D-03. It= 6 PL= 0.736D-03 DiagD=F ESCF= -1.374069 Diff=-0.364D-03 RMSDP= 0.113D-03. It= 7 PL= 0.662D-04 DiagD=F ESCF= -1.374277 Diff=-0.208D-03 RMSDP= 0.128D-04. It= 8 PL= 0.309D-04 DiagD=F ESCF= -1.374184 Diff= 0.933D-04 RMSDP= 0.884D-05. It= 9 PL= 0.220D-04 DiagD=F ESCF= -1.374185 Diff=-0.127D-05 RMSDP= 0.133D-04. It= 10 PL= 0.917D-05 DiagD=F ESCF= -1.374187 Diff=-0.201D-05 RMSDP= 0.320D-05. It= 11 PL= 0.781D-05 DiagD=F ESCF= -1.374186 Diff= 0.679D-06 RMSDP= 0.242D-05. 3-point extrapolation. It= 12 PL= 0.563D-05 DiagD=F ESCF= -1.374186 Diff=-0.923D-07 RMSDP= 0.657D-05. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.374186 Diff=-0.366D-07 RMSDP= 0.277D-05. It= 14 PL= 0.605D-05 DiagD=F ESCF= -1.374186 Diff= 0.743D-07 RMSDP= 0.210D-05. It= 15 PL= 0.462D-05 DiagD=F ESCF= -1.374186 Diff=-0.690D-07 RMSDP= 0.643D-05. It= 16 PL= 0.503D-06 DiagD=F ESCF= -1.374187 Diff=-0.370D-06 RMSDP= 0.720D-07. It= 17 PL= 0.636D-06 DiagD=F ESCF= -1.374186 Diff= 0.277D-06 RMSDP= 0.515D-07. Energy= -0.050501411389 NIter= 18. Dipole moment= -2.073406 -0.002735 -0.700619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021001 0.000066770 0.000075902 2 6 0.000004811 -0.000183107 -0.000023723 3 1 -0.000013484 0.000013618 0.000016707 4 1 0.000026781 0.000003814 0.000062121 5 6 0.000281135 -0.000064123 0.000036017 6 8 -0.000295666 0.000288264 -0.000054837 7 6 -0.000253202 -0.000014237 0.000059182 8 8 0.000446581 0.000018106 -0.000069160 9 8 -0.000069085 0.000003311 -0.000022788 10 6 0.000037434 -0.000072305 -0.000015368 11 6 -0.000093357 0.000032181 -0.000040593 12 1 0.000007530 0.000004229 0.000015410 13 1 0.000001115 0.000007452 0.000014322 14 6 0.000039893 -0.000082705 0.000029768 15 6 -0.000146768 0.000053987 0.000045763 16 1 0.000006720 0.000015438 0.000012638 17 1 -0.000134705 0.000008637 0.000014856 18 1 -0.000000149 0.000009580 -0.000006291 19 6 0.000096492 0.000003803 -0.000066964 20 6 0.000109552 -0.000016223 -0.000083704 21 1 -0.000007670 -0.000054842 0.000056254 22 1 -0.000023343 -0.000004492 -0.000029869 23 1 0.000000385 -0.000037160 -0.000025641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446581 RMS 0.000100878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000351347 RMS 0.000055692 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.22186 0.00114 0.00242 0.00439 0.00674 Eigenvalues --- 0.00848 0.01255 0.01471 0.01479 0.01679 Eigenvalues --- 0.02035 0.02301 0.02582 0.02694 0.02840 Eigenvalues --- 0.02943 0.03141 0.03255 0.03579 0.03785 Eigenvalues --- 0.03905 0.04290 0.04319 0.05116 0.05715 Eigenvalues --- 0.06219 0.07082 0.08136 0.09254 0.10397 Eigenvalues --- 0.10903 0.11084 0.11216 0.12328 0.13830 Eigenvalues --- 0.14272 0.16453 0.16615 0.19982 0.24154 Eigenvalues --- 0.27585 0.28894 0.29314 0.29659 0.31796 Eigenvalues --- 0.33740 0.34076 0.34693 0.35697 0.35995 Eigenvalues --- 0.36239 0.36502 0.37396 0.39355 0.42058 Eigenvalues --- 0.44552 0.48763 0.53566 0.69321 0.72576 Eigenvalues --- 0.80125 0.97617 1.064781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15917 -0.01021 -0.01395 -0.00546 -0.04741 R6 R7 R8 R9 R10 1 0.23479 0.02468 0.01268 0.06477 -0.05148 R11 R12 R13 R14 R15 1 -0.00631 0.01275 0.14336 -0.00146 0.17381 R16 R17 R18 R19 R20 1 0.00002 -0.14425 -0.00120 -0.14551 -0.02099 R21 R22 R23 R24 R25 1 -0.00633 0.03597 -0.00377 0.01305 -0.00839 R26 R27 R28 A1 A2 1 -0.00046 0.06501 -0.00580 0.05657 0.02533 A3 A4 A5 A6 A7 1 0.00744 0.02976 0.04265 0.02649 -0.00781 A8 A9 A10 A11 A12 1 -0.08754 -0.00808 -0.02666 0.03473 -0.02531 A13 A14 A15 A16 A17 1 -0.00083 -0.03065 0.11575 0.03143 -0.04166 A18 A19 A20 A21 A22 1 -0.00949 -0.03405 0.01923 0.02059 -0.03312 A23 A24 A25 A26 A27 1 0.00974 0.03079 0.04416 0.01360 0.00313 A28 A29 A30 A31 A32 1 0.05613 -0.06016 0.03820 0.01707 -0.04765 A33 A34 A35 A36 A37 1 -0.00556 0.22595 0.18366 0.05677 0.00935 A38 A39 A40 A41 A42 1 -0.00341 0.00178 -0.01732 0.00183 0.08472 A43 A44 A45 A46 A47 1 -0.05888 -0.01524 -0.02766 0.26482 0.22747 A48 D1 D2 D3 D4 1 0.20765 0.01795 0.14669 0.10147 -0.16158 D5 D6 D7 D8 D9 1 -0.03284 -0.07807 0.04528 0.06912 0.07442 D10 D11 D12 D13 D14 1 -0.13881 -0.11498 -0.10968 -0.00651 -0.01356 D15 D16 D17 D18 D19 1 0.12534 0.11830 -0.05669 -0.00712 -0.02143 D20 D21 D22 D23 D24 1 0.02815 0.05713 0.05155 -0.02747 -0.00995 D25 D26 D27 D28 D29 1 -0.07776 -0.05892 0.03080 -0.07186 -0.03811 D30 D31 D32 D33 D34 1 0.01657 -0.03584 0.05702 0.00461 -0.16003 D35 D36 D37 D38 D39 1 0.01572 -0.12492 0.05084 0.15641 -0.01493 D40 D41 D42 D43 D44 1 0.11022 -0.06112 -0.13215 -0.11617 -0.14098 D45 D46 D47 D48 D49 1 0.03336 0.04934 0.02453 -0.14479 -0.06089 D50 D51 D52 D53 D54 1 -0.11160 -0.02770 -0.08966 -0.00576 -0.00982 D55 D56 D57 D58 D59 1 0.08956 0.06243 -0.07495 0.02442 -0.00270 D60 D61 D62 D63 D64 1 -0.06526 0.03411 0.00698 0.15689 0.11277 D65 D66 D67 D68 D69 1 0.11959 -0.01307 -0.05719 -0.05038 0.06299 D70 D71 D72 D73 D74 1 0.04819 -0.03202 0.11369 0.09890 0.01868 D75 D76 D77 1 0.07855 0.06376 -0.01646 RFO step: Lambda0=1.335366441D-07 Lambda=-4.16395321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397276 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66472 -0.00004 0.00000 0.00012 0.00013 2.66485 R2 2.06463 0.00000 0.00000 0.00002 0.00002 2.06464 R3 2.81211 0.00002 0.00000 0.00004 0.00004 2.81214 R4 2.06453 0.00002 0.00000 0.00008 0.00008 2.06461 R5 2.81170 0.00010 0.00000 0.00053 0.00053 2.81223 R6 5.45912 0.00006 0.00000 0.00333 0.00332 5.46244 R7 2.30610 0.00032 0.00000 0.00037 0.00038 2.30648 R8 2.66383 0.00000 0.00000 0.00012 0.00012 2.66395 R9 4.55992 -0.00002 0.00000 0.00581 0.00580 4.56573 R10 5.08453 0.00012 0.00000 -0.00066 -0.00066 5.08387 R11 2.30607 0.00035 0.00000 0.00049 0.00050 2.30657 R12 2.66384 0.00006 0.00000 -0.00011 -0.00011 2.66374 R13 4.57008 -0.00003 0.00000 -0.00525 -0.00526 4.56482 R14 5.08279 0.00010 0.00000 0.00708 0.00709 5.08988 R15 2.63962 -0.00009 0.00000 -0.00023 -0.00023 2.63939 R16 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R17 2.63498 0.00002 0.00000 0.00008 0.00008 2.63506 R18 2.07766 0.00000 0.00000 0.00005 0.00005 2.07771 R19 2.63497 -0.00001 0.00000 0.00019 0.00019 2.63516 R20 2.81503 0.00005 0.00000 0.00038 0.00038 2.81541 R21 2.08291 0.00001 0.00000 0.00001 0.00001 2.08292 R22 2.12422 0.00001 0.00000 -0.00019 -0.00018 2.12403 R23 2.12815 0.00000 0.00000 -0.00008 -0.00008 2.12808 R24 2.87674 -0.00014 0.00000 -0.00045 -0.00045 2.87629 R25 2.81542 -0.00009 0.00000 -0.00022 -0.00022 2.81520 R26 2.08289 0.00002 0.00000 0.00004 0.00004 2.08294 R27 2.12423 0.00002 0.00000 0.00004 0.00004 2.12427 R28 2.12806 0.00004 0.00000 0.00006 0.00006 2.12812 A1 2.19905 -0.00002 0.00000 -0.00093 -0.00093 2.19813 A2 1.86689 0.00004 0.00000 0.00053 0.00053 1.86742 A3 2.10150 0.00000 0.00000 0.00050 0.00050 2.10200 A4 2.19949 -0.00003 0.00000 -0.00048 -0.00048 2.19901 A5 1.86765 -0.00002 0.00000 -0.00053 -0.00053 1.86712 A6 1.72012 0.00000 0.00000 0.00482 0.00481 1.72493 A7 2.10174 0.00003 0.00000 0.00016 0.00016 2.10190 A8 2.23080 0.00005 0.00000 -0.00416 -0.00415 2.22666 A9 2.35367 0.00000 0.00000 0.00012 0.00012 2.35379 A10 1.90322 0.00000 0.00000 0.00008 0.00008 1.90330 A11 2.02629 0.00000 0.00000 -0.00021 -0.00021 2.02609 A12 1.53377 -0.00003 0.00000 0.00579 0.00577 1.53955 A13 2.35398 -0.00004 0.00000 -0.00068 -0.00069 2.35329 A14 1.90351 -0.00002 0.00000 -0.00029 -0.00029 1.90321 A15 1.61239 0.00003 0.00000 -0.00013 -0.00014 1.61226 A16 2.02569 0.00006 0.00000 0.00097 0.00098 2.02668 A17 1.54402 -0.00004 0.00000 -0.00750 -0.00751 1.53651 A18 1.88338 0.00000 0.00000 0.00018 0.00018 1.88356 A19 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10129 A20 2.06163 -0.00002 0.00000 -0.00009 -0.00009 2.06154 A21 2.10768 0.00002 0.00000 0.00009 0.00009 2.10777 A22 2.10134 0.00000 0.00000 0.00003 0.00003 2.10137 A23 2.06138 0.00001 0.00000 0.00009 0.00009 2.06147 A24 2.10795 0.00000 0.00000 -0.00023 -0.00023 2.10772 A25 2.08894 -0.00003 0.00000 -0.00009 -0.00009 2.08885 A26 2.10267 0.00001 0.00000 0.00025 0.00025 2.10292 A27 2.02211 0.00003 0.00000 -0.00009 -0.00009 2.02202 A28 1.92387 0.00002 0.00000 0.00018 0.00017 1.92404 A29 1.87294 -0.00001 0.00000 0.00010 0.00010 1.87304 A30 1.98076 0.00003 0.00000 0.00067 0.00067 1.98142 A31 1.85496 -0.00002 0.00000 0.00035 0.00035 1.85531 A32 1.92138 0.00000 0.00000 -0.00128 -0.00127 1.92010 A33 1.90498 -0.00002 0.00000 -0.00001 0.00000 1.90498 A34 1.86165 0.00011 0.00000 0.00317 0.00318 1.86483 A35 2.19590 0.00012 0.00000 -0.00079 -0.00080 2.19510 A36 2.08922 0.00003 0.00000 -0.00023 -0.00023 2.08899 A37 2.10287 0.00000 0.00000 -0.00002 -0.00002 2.10286 A38 2.02215 -0.00003 0.00000 -0.00010 -0.00010 2.02206 A39 1.98161 -0.00001 0.00000 -0.00055 -0.00055 1.98105 A40 1.92018 0.00001 0.00000 0.00042 0.00042 1.92059 A41 1.90497 0.00000 0.00000 -0.00010 -0.00009 1.90488 A42 1.92486 0.00002 0.00000 -0.00064 -0.00064 1.92422 A43 1.87271 -0.00002 0.00000 0.00051 0.00051 1.87322 A44 1.85448 -0.00001 0.00000 0.00043 0.00043 1.85491 A45 0.92785 0.00006 0.00000 -0.00010 -0.00010 0.92774 A46 1.32547 0.00010 0.00000 -0.00113 -0.00112 1.32435 A47 1.86496 0.00011 0.00000 -0.00163 -0.00163 1.86333 A48 2.19375 0.00015 0.00000 0.00152 0.00151 2.19526 D1 -0.00253 0.00002 0.00000 0.00229 0.00229 -0.00024 D2 2.63805 0.00001 0.00000 0.00061 0.00062 2.63867 D3 -2.64081 -0.00002 0.00000 0.00301 0.00301 -2.63780 D4 -2.64015 -0.00001 0.00000 0.00186 0.00185 -2.63830 D5 0.00043 -0.00003 0.00000 0.00018 0.00018 0.00062 D6 1.00476 -0.00006 0.00000 0.00258 0.00257 1.00733 D7 3.12932 0.00005 0.00000 -0.00082 -0.00081 3.12851 D8 -0.00952 0.00002 0.00000 -0.00112 -0.00112 -0.01063 D9 -1.56634 0.00005 0.00000 0.00688 0.00689 -1.55945 D10 0.45787 0.00002 0.00000 -0.00072 -0.00072 0.45714 D11 -2.68097 0.00000 0.00000 -0.00102 -0.00103 -2.68200 D12 2.04539 0.00002 0.00000 0.00698 0.00698 2.05237 D13 -3.13164 0.00001 0.00000 0.00174 0.00173 -3.12991 D14 0.00879 0.00003 0.00000 0.00081 0.00081 0.00959 D15 -0.45736 -0.00003 0.00000 -0.00003 -0.00003 -0.45740 D16 2.68306 -0.00001 0.00000 -0.00096 -0.00095 2.68211 D17 -2.24205 -0.00001 0.00000 0.00359 0.00358 -2.23847 D18 1.25046 0.00001 0.00000 -0.00458 -0.00458 1.24588 D19 1.41602 -0.00002 0.00000 0.00271 0.00270 1.41872 D20 -1.37465 0.00000 0.00000 -0.00546 -0.00546 -1.38011 D21 -0.01474 -0.00001 0.00000 -0.00151 -0.00151 -0.01625 D22 3.12593 0.00000 0.00000 -0.00224 -0.00224 3.12370 D23 -1.61831 -0.00001 0.00000 -0.00262 -0.00262 -1.62093 D24 1.83890 -0.00002 0.00000 -0.00810 -0.00808 1.83081 D25 0.01501 -0.00001 0.00000 0.00162 0.00162 0.01663 D26 -3.12441 -0.00003 0.00000 0.00139 0.00138 -3.12303 D27 1.62057 0.00001 0.00000 -0.00110 -0.00111 1.61947 D28 0.07779 -0.00001 0.00000 -0.00924 -0.00926 0.06854 D29 -1.82496 0.00001 0.00000 -0.00870 -0.00872 -1.83367 D30 -0.00076 0.00001 0.00000 0.00087 0.00087 0.00011 D31 -2.97431 0.00001 0.00000 0.00162 0.00162 -2.97269 D32 2.97249 0.00000 0.00000 0.00078 0.00078 2.97327 D33 -0.00106 0.00001 0.00000 0.00153 0.00153 0.00047 D34 0.59935 0.00001 0.00000 0.00057 0.00057 0.59992 D35 -2.94857 -0.00002 0.00000 -0.00043 -0.00043 -2.94900 D36 -2.71123 0.00001 0.00000 0.00047 0.00047 -2.71076 D37 0.02404 -0.00002 0.00000 -0.00053 -0.00053 0.02351 D38 -0.60031 0.00002 0.00000 0.00024 0.00024 -0.60007 D39 2.94912 0.00001 0.00000 0.00008 0.00007 2.94919 D40 2.71000 0.00002 0.00000 0.00096 0.00096 2.71096 D41 -0.02376 0.00001 0.00000 0.00080 0.00080 -0.02296 D42 2.74146 0.00002 0.00000 -0.00463 -0.00463 2.73683 D43 -1.52885 0.00001 0.00000 -0.00406 -0.00406 -1.53291 D44 0.57720 -0.00001 0.00000 -0.00358 -0.00358 0.57362 D45 -0.78978 0.00003 0.00000 -0.00440 -0.00440 -0.79418 D46 1.22309 0.00002 0.00000 -0.00383 -0.00383 1.21926 D47 -2.95405 0.00000 0.00000 -0.00335 -0.00335 -2.95739 D48 -0.74657 -0.00005 0.00000 0.00725 0.00726 -0.73931 D49 -0.37339 0.00006 0.00000 0.01102 0.01100 -0.36239 D50 -2.77074 -0.00004 0.00000 0.00684 0.00685 -2.76389 D51 -2.39756 0.00007 0.00000 0.01061 0.01060 -2.38697 D52 1.45164 -0.00001 0.00000 0.00732 0.00732 1.45896 D53 1.82481 0.00011 0.00000 0.01109 0.01107 1.83588 D54 -0.00422 -0.00001 0.00000 0.00497 0.00497 0.00075 D55 2.16240 0.00003 0.00000 0.00405 0.00405 2.16645 D56 -2.09235 0.00002 0.00000 0.00475 0.00475 -2.08760 D57 -2.16984 -0.00005 0.00000 0.00523 0.00524 -2.16460 D58 -0.00322 -0.00002 0.00000 0.00431 0.00432 0.00109 D59 2.02521 -0.00002 0.00000 0.00501 0.00501 2.03023 D60 2.08365 -0.00001 0.00000 0.00554 0.00554 2.08919 D61 -2.03292 0.00002 0.00000 0.00462 0.00461 -2.02830 D62 -0.00448 0.00002 0.00000 0.00531 0.00531 0.00083 D63 -0.57075 0.00000 0.00000 -0.00393 -0.00393 -0.57468 D64 -2.73483 -0.00003 0.00000 -0.00358 -0.00358 -2.73841 D65 1.53566 -0.00002 0.00000 -0.00404 -0.00404 1.53162 D66 2.95902 0.00002 0.00000 -0.00299 -0.00300 2.95603 D67 0.79494 -0.00001 0.00000 -0.00264 -0.00264 0.79230 D68 -1.21776 0.00000 0.00000 -0.00311 -0.00310 -1.22086 D69 -1.49687 0.00004 0.00000 0.00259 0.00261 -1.49427 D70 -1.46337 0.00005 0.00000 0.00704 0.00704 -1.45633 D71 -1.84247 -0.00003 0.00000 0.01026 0.01028 -1.83219 D72 0.70227 0.00005 0.00000 0.00173 0.00174 0.70400 D73 0.73578 0.00006 0.00000 0.00617 0.00617 0.74194 D74 0.35668 -0.00002 0.00000 0.00940 0.00941 0.36609 D75 2.72642 0.00004 0.00000 0.00225 0.00225 2.72867 D76 2.75992 0.00004 0.00000 0.00669 0.00669 2.76661 D77 2.38082 -0.00004 0.00000 0.00992 0.00993 2.39075 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015386 0.001800 NO RMS Displacement 0.003973 0.001200 NO Predicted change in Energy=-2.018046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606050 -3.458980 -0.438126 2 6 0 -0.757790 -3.101353 -0.463480 3 1 0 1.108415 -4.015652 0.356506 4 1 0 -1.496626 -3.332475 0.307463 5 6 0 -0.863338 -1.846584 -1.256616 6 8 0 -1.779163 -1.108522 -1.582553 7 6 0 1.341524 -2.424397 -1.214803 8 8 0 2.512817 -2.233452 -1.500169 9 8 0 0.420938 -1.475781 -1.704281 10 6 0 -1.391316 -5.586029 -1.071457 11 6 0 -0.040436 -5.940027 -1.047192 12 1 0 -2.107015 -6.075998 -0.395767 13 1 0 0.320012 -6.712047 -0.352275 14 6 0 0.857709 -5.154723 -1.769110 15 6 0 0.428444 -4.535107 -3.054203 16 1 0 1.944434 -5.282781 -1.636630 17 1 0 1.064977 -3.637950 -3.285051 18 1 0 0.629419 -5.283878 -3.870976 19 6 0 -1.764418 -4.468031 -1.816615 20 6 0 -1.043870 -4.150066 -3.081144 21 1 0 -1.152161 -3.058462 -3.326730 22 1 0 -2.778075 -4.045621 -1.721702 23 1 0 -1.557574 -4.712676 -3.910478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410178 0.000000 3 H 1.092563 2.234064 0.000000 4 H 2.234537 1.092542 2.693580 0.000000 5 C 2.329989 1.488170 3.345867 2.248392 0.000000 6 O 3.538871 2.503378 4.533151 2.932227 1.220535 7 C 1.488123 2.330210 2.248431 3.346191 2.279700 8 O 2.503120 3.539046 2.931863 4.533323 3.406965 9 O 2.360189 2.360397 3.342216 3.342377 1.409704 10 C 2.985786 2.635263 3.279301 2.644053 3.781070 11 C 2.635242 2.985530 2.644512 3.279467 4.180586 12 H 3.769788 3.267034 3.892291 2.897245 4.491741 13 H 3.266747 3.769767 2.897326 3.893192 5.088308 14 C 2.170345 2.920760 2.424578 3.629827 3.764099 15 C 2.834334 3.189773 3.516408 4.056232 3.482553 16 H 2.560065 3.665641 2.505421 4.407277 4.453700 17 H 2.889225 3.401717 3.661349 4.422814 3.322941 18 H 3.887834 4.277709 4.439531 5.078129 4.569266 19 C 2.921906 2.170734 3.630464 2.423409 2.827990 20 C 3.191454 2.834398 4.058058 3.515125 2.944066 21 H 3.405254 2.890600 4.426358 3.660751 2.416079 22 H 3.666608 2.560530 4.407340 2.503637 2.952674 23 H 4.279048 3.888163 5.079418 4.438434 3.967295 6 7 8 9 10 6 O 0.000000 7 C 3.406678 0.000000 8 O 4.437718 1.220582 0.000000 9 O 2.233862 1.409589 2.234208 0.000000 10 C 4.523242 4.181493 5.163896 4.536394 0.000000 11 C 5.162676 3.781211 4.523603 4.535871 1.396703 12 H 5.117790 5.088952 6.109641 5.409691 1.099478 13 H 6.108978 4.491257 5.117017 5.408936 2.171125 14 C 4.833182 2.827722 3.368313 3.705346 2.393922 15 C 4.333678 2.944861 3.472355 3.343923 2.889160 16 H 5.593973 2.951575 3.104849 4.101081 3.396853 17 H 4.169609 2.415598 2.693447 2.754740 3.837758 18 H 5.335892 3.967239 4.298024 4.386301 3.465829 19 C 3.367686 3.766364 4.836137 3.707015 1.394412 20 C 3.469499 3.485867 4.338538 3.345626 2.494304 21 H 2.690270 3.328775 4.177204 2.758960 3.395887 22 H 3.105437 4.456053 5.597014 4.103421 2.172274 23 H 4.296308 4.572489 5.340807 4.388542 2.974967 11 12 13 14 15 11 C 0.000000 12 H 2.171081 0.000000 13 H 1.099476 2.509365 0.000000 14 C 1.394465 3.394762 2.172970 0.000000 15 C 2.494342 3.983740 3.471490 1.489851 0.000000 16 H 2.172354 4.310821 2.516171 1.102234 2.206072 17 H 3.395513 4.934934 4.313493 2.154446 1.123991 18 H 2.975398 4.493618 3.810073 2.118168 1.126129 19 C 2.393929 2.172957 3.394812 2.710969 2.518882 20 C 2.889256 3.471419 3.983799 2.519280 1.522068 21 H 3.838703 4.313678 4.935926 3.295462 2.180152 22 H 3.396822 2.516119 4.310835 3.801484 3.506696 23 H 3.465040 3.809688 4.492619 3.257983 2.170024 16 17 18 19 20 16 H 0.000000 17 H 2.489217 0.000000 18 H 2.592598 1.800583 0.000000 19 C 3.801551 3.294057 3.258291 0.000000 20 C 3.507082 2.179696 2.170083 1.489740 0.000000 21 H 4.170483 2.291996 2.902190 2.154574 1.124117 22 H 4.882611 4.168849 4.214697 1.102242 2.206005 23 H 4.214197 2.902407 2.260701 2.118229 1.126151 21 22 23 21 H 0.000000 22 H 2.488814 0.000000 23 H 1.800429 2.593323 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 -0.293114 -0.706002 -1.100017 2 6 0 -0.291298 0.704175 -1.101206 3 1 0 0.064349 -1.348462 -1.908199 4 1 0 0.067779 1.345115 -1.909851 5 6 0 -1.423094 1.140913 -0.239263 6 8 0 -1.881981 2.220557 0.097632 7 6 0 -1.426420 -1.138784 -0.238144 8 8 0 -1.888365 -2.217157 0.098813 9 8 0 -2.076488 0.002196 0.274220 10 6 0 2.307443 0.694712 -0.664099 11 6 0 2.305478 -0.701989 -0.662062 12 1 0 2.916796 1.249089 -1.392251 13 1 0 2.913318 -1.260270 -1.388492 14 6 0 1.367952 -1.356607 0.136094 15 6 0 0.963708 -0.759584 1.439861 16 1 0 1.207634 -2.442361 0.034330 17 1 0 -0.048055 -1.141968 1.745594 18 1 0 1.689586 -1.129442 2.217340 19 6 0 1.372214 1.354357 0.132519 20 6 0 0.966634 0.762480 1.438088 21 1 0 -0.043247 1.150022 1.744011 22 1 0 1.214880 2.440239 0.027430 23 1 0 1.694615 1.131251 2.214147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199210 0.8811833 0.6756370 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 424.7509091340 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= 0.970D+00 DiagD=T ESCF= 228.319247 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.987391 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.553D-01 DiagD=T ESCF= 7.986114 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.264028 Diff=-0.113D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199146 Diff= 0.206D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318712 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.458864 Diff=-0.140D+00 RMSDP= 0.296D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373236 Diff= 0.856D-01 RMSDP= 0.188D-03. It= 9 PL= 0.853D-03 DiagD=F ESCF= -1.373886 Diff=-0.650D-03 RMSDP= 0.240D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374571 Diff=-0.685D-03 RMSDP= 0.355D-04. It= 11 PL= 0.905D-04 DiagD=F ESCF= -1.374211 Diff= 0.360D-03 RMSDP= 0.220D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= -1.374219 Diff=-0.805D-05 RMSDP= 0.360D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374233 Diff=-0.140D-04 RMSDP= 0.635D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374227 Diff= 0.673D-05 RMSDP= 0.423D-05. It= 15 PL= 0.748D-05 DiagD=F ESCF= -1.374227 Diff=-0.275D-06 RMSDP= 0.837D-05. It= 16 PL= 0.144D-05 DiagD=F ESCF= -1.374228 Diff=-0.696D-06 RMSDP= 0.121D-05. It= 17 PL= 0.213D-05 DiagD=F ESCF= -1.374227 Diff= 0.375D-06 RMSDP= 0.756D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374227 Diff=-0.894D-08 RMSDP= 0.144D-05. It= 19 PL= 0.331D-06 DiagD=F ESCF= -1.374227 Diff=-0.212D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.429D-06 DiagD=F ESCF= -1.374227 Diff= 0.107D-07 RMSDP= 0.152D-06. It= 21 PL= 0.345D-06 DiagD=F ESCF= -1.374227 Diff= 0.755D-09 RMSDP= 0.688D-06. It= 22 PL= 0.245D-06 DiagD=F ESCF= -1.374227 Diff=-0.526D-08 RMSDP= 0.576D-07. Energy= -0.050502910170 NIter= 23. Dipole moment= 2.073554 -0.001992 -0.700541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120605 -0.000041822 0.000030023 2 6 0.000041015 0.000066242 -0.000113139 3 1 0.000043177 -0.000008181 -0.000043324 4 1 0.000016422 0.000024896 0.000005950 5 6 -0.000030873 -0.000013118 0.000006234 6 8 0.000058222 -0.000031629 0.000039452 7 6 0.000111305 -0.000061304 0.000010137 8 8 -0.000195268 0.000029246 0.000012581 9 8 0.000034880 0.000042868 0.000003837 10 6 -0.000042029 0.000025139 -0.000016701 11 6 0.000095512 0.000049871 -0.000002726 12 1 0.000000149 0.000001618 -0.000000178 13 1 -0.000005468 -0.000002198 -0.000003369 14 6 -0.000071712 -0.000032312 -0.000030434 15 6 0.000018361 0.000024489 0.000059884 16 1 -0.000005870 0.000006214 0.000011673 17 1 0.000023418 -0.000002708 -0.000021831 18 1 0.000023544 -0.000003226 -0.000003437 19 6 -0.000010676 -0.000033438 -0.000007708 20 6 0.000010999 0.000021538 0.000016610 21 1 0.000028382 -0.000063120 0.000024432 22 1 0.000008672 0.000002144 0.000011139 23 1 -0.000031556 -0.000001211 0.000010899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195268 RMS 0.000045529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148543 RMS 0.000024920 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.22281 0.00099 0.00248 0.00424 0.00671 Eigenvalues --- 0.00846 0.01253 0.01459 0.01477 0.01675 Eigenvalues --- 0.02027 0.02307 0.02586 0.02680 0.02843 Eigenvalues --- 0.02928 0.03141 0.03254 0.03577 0.03787 Eigenvalues --- 0.03909 0.04279 0.04324 0.05127 0.05716 Eigenvalues --- 0.06227 0.07145 0.08151 0.09258 0.10394 Eigenvalues --- 0.10912 0.11086 0.11216 0.12335 0.13869 Eigenvalues --- 0.14271 0.16484 0.16665 0.20109 0.24175 Eigenvalues --- 0.27602 0.28896 0.29365 0.29692 0.31804 Eigenvalues --- 0.33746 0.34135 0.34697 0.35708 0.36010 Eigenvalues --- 0.36243 0.36502 0.37400 0.39370 0.42070 Eigenvalues --- 0.44577 0.48769 0.53678 0.69320 0.72582 Eigenvalues --- 0.80151 0.97634 1.065291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15975 -0.01018 -0.01403 -0.00557 -0.04745 R6 R7 R8 R9 R10 1 0.23569 0.02410 0.01260 0.06556 -0.04844 R11 R12 R13 R14 R15 1 -0.00647 0.01297 0.14482 -0.00002 0.17426 R16 R17 R18 R19 R20 1 0.00001 -0.14488 -0.00120 -0.14611 -0.02153 R21 R22 R23 R24 R25 1 -0.00629 0.03644 -0.00382 0.01354 -0.00869 R26 R27 R28 A1 A2 1 -0.00048 0.06382 -0.00573 0.05530 0.02549 A3 A4 A5 A6 A7 1 0.00891 0.03032 0.04267 0.02486 -0.00807 A8 A9 A10 A11 A12 1 -0.08638 -0.00781 -0.02656 0.03436 -0.02719 A13 A14 A15 A16 A17 1 -0.00055 -0.03065 0.11476 0.03115 -0.03997 A18 A19 A20 A21 A22 1 -0.00965 -0.03423 0.01923 0.02069 -0.03350 A23 A24 A25 A26 A27 1 0.01004 0.03093 0.04426 0.01342 0.00327 A28 A29 A30 A31 A32 1 0.05611 -0.06044 0.03742 0.01724 -0.04763 A33 A34 A35 A36 A37 1 -0.00457 0.22506 0.18225 0.05657 0.00969 A38 A39 A40 A41 A42 1 -0.00341 0.00274 -0.01819 0.00109 0.08538 A43 A44 A45 A46 A47 1 -0.05925 -0.01490 -0.02810 0.26377 0.22654 A48 D1 D2 D3 D4 1 0.20678 0.01933 0.14796 0.10253 -0.16149 D5 D6 D7 D8 D9 1 -0.03286 -0.07828 0.04461 0.06883 0.07265 D10 D11 D12 D13 D14 1 -0.13993 -0.11570 -0.11188 -0.00619 -0.01324 D15 D16 D17 D18 D19 1 0.12596 0.11890 -0.05705 -0.00625 -0.02171 D20 D21 D22 D23 D24 1 0.02909 0.05667 0.05106 -0.02711 -0.00895 D25 D26 D27 D28 D29 1 -0.07730 -0.05814 0.03108 -0.07286 -0.03837 D30 D31 D32 D33 D34 1 0.01609 -0.03650 0.05605 0.00345 -0.16002 D35 D36 D37 D38 D39 1 0.01561 -0.12544 0.05019 0.15692 -0.01470 D40 D41 D42 D43 D44 1 0.11063 -0.06099 -0.13200 -0.11597 -0.14026 D45 D46 D47 D48 D49 1 0.03368 0.04970 0.02542 -0.14442 -0.06066 D50 D51 D52 D53 D54 1 -0.11102 -0.02725 -0.09037 -0.00661 -0.01128 D55 D56 D57 D58 D59 1 0.08896 0.06131 -0.07576 0.02448 -0.00317 D60 D61 D62 D63 D64 1 -0.06690 0.03334 0.00568 0.15822 0.11415 D65 D66 D67 D68 D69 1 0.12037 -0.01170 -0.05577 -0.04955 0.06179 D70 D71 D72 D73 D74 1 0.04616 -0.03321 0.11353 0.09791 0.01854 D75 D76 D77 1 0.07852 0.06290 -0.01647 RFO step: Lambda0=6.987170106D-09 Lambda=-6.66248008D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040960 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66485 -0.00005 0.00000 -0.00015 -0.00015 2.66470 R2 2.06464 -0.00001 0.00000 -0.00001 -0.00001 2.06463 R3 2.81214 0.00000 0.00000 0.00007 0.00007 2.81221 R4 2.06461 -0.00001 0.00000 0.00000 0.00000 2.06461 R5 2.81223 -0.00004 0.00000 -0.00014 -0.00014 2.81209 R6 5.46244 -0.00007 0.00000 0.00017 0.00017 5.46261 R7 2.30648 -0.00007 0.00000 -0.00009 -0.00009 2.30639 R8 2.66395 -0.00003 0.00000 -0.00014 -0.00014 2.66381 R9 4.56573 0.00002 0.00000 0.00179 0.00179 4.56752 R10 5.08387 0.00002 0.00000 0.00300 0.00300 5.08688 R11 2.30657 -0.00015 0.00000 -0.00018 -0.00018 2.30638 R12 2.66374 -0.00003 0.00000 0.00008 0.00008 2.66382 R13 4.56482 0.00000 0.00000 -0.00018 -0.00018 4.56463 R14 5.08988 -0.00004 0.00000 -0.00119 -0.00119 5.08868 R15 2.63939 0.00004 0.00000 0.00013 0.00013 2.63952 R16 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R17 2.63506 -0.00003 0.00000 -0.00010 -0.00010 2.63496 R18 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R19 2.63516 -0.00006 0.00000 -0.00016 -0.00016 2.63499 R20 2.81541 -0.00004 0.00000 -0.00017 -0.00017 2.81524 R21 2.08292 -0.00001 0.00000 0.00002 0.00002 2.08294 R22 2.12403 -0.00002 0.00000 0.00011 0.00011 2.12415 R23 2.12808 0.00001 0.00000 0.00007 0.00007 2.12815 R24 2.87629 0.00000 0.00000 0.00002 0.00002 2.87631 R25 2.81520 -0.00001 0.00000 0.00002 0.00002 2.81522 R26 2.08294 -0.00001 0.00000 -0.00003 -0.00003 2.08291 R27 2.12427 -0.00003 0.00000 -0.00019 -0.00019 2.12409 R28 2.12812 0.00001 0.00000 0.00007 0.00007 2.12819 A1 2.19813 0.00006 0.00000 0.00097 0.00097 2.19909 A2 1.86742 -0.00003 0.00000 -0.00025 -0.00025 1.86717 A3 2.10200 -0.00003 0.00000 -0.00074 -0.00074 2.10126 A4 2.19901 -0.00001 0.00000 -0.00008 -0.00008 2.19893 A5 1.86712 0.00002 0.00000 0.00022 0.00022 1.86734 A6 1.72493 0.00001 0.00000 -0.00041 -0.00041 1.72452 A7 2.10190 -0.00002 0.00000 -0.00025 -0.00025 2.10164 A8 2.22666 -0.00001 0.00000 0.00031 0.00031 2.22697 A9 2.35379 0.00000 0.00000 -0.00016 -0.00016 2.35363 A10 1.90330 0.00001 0.00000 0.00001 0.00001 1.90332 A11 2.02609 -0.00001 0.00000 0.00015 0.00015 2.02623 A12 1.53955 0.00002 0.00000 0.00010 0.00010 1.53964 A13 2.35329 0.00006 0.00000 0.00045 0.00045 2.35374 A14 1.90321 0.00003 0.00000 0.00015 0.00015 1.90337 A15 1.61226 -0.00002 0.00000 -0.00012 -0.00012 1.61214 A16 2.02668 -0.00008 0.00000 -0.00060 -0.00060 2.02608 A17 1.53651 0.00001 0.00000 0.00100 0.00100 1.53750 A18 1.88356 -0.00003 0.00000 -0.00013 -0.00013 1.88344 A19 2.10129 0.00001 0.00000 0.00001 0.00001 2.10130 A20 2.06154 -0.00001 0.00000 -0.00008 -0.00008 2.06146 A21 2.10777 0.00001 0.00000 0.00005 0.00005 2.10783 A22 2.10137 -0.00001 0.00000 -0.00008 -0.00008 2.10129 A23 2.06147 0.00000 0.00000 0.00001 0.00001 2.06148 A24 2.10772 0.00001 0.00000 0.00009 0.00009 2.10781 A25 2.08885 0.00003 0.00000 0.00027 0.00027 2.08911 A26 2.10292 -0.00002 0.00000 -0.00015 -0.00015 2.10277 A27 2.02202 0.00000 0.00000 0.00001 0.00001 2.02202 A28 1.92404 0.00000 0.00000 0.00014 0.00014 1.92418 A29 1.87304 0.00000 0.00000 -0.00007 -0.00007 1.87297 A30 1.98142 -0.00002 0.00000 -0.00019 -0.00019 1.98124 A31 1.85531 -0.00001 0.00000 -0.00042 -0.00042 1.85489 A32 1.92010 0.00001 0.00000 0.00031 0.00031 1.92042 A33 1.90498 0.00002 0.00000 0.00020 0.00020 1.90518 A34 1.86483 -0.00004 0.00000 -0.00019 -0.00019 1.86463 A35 2.19510 -0.00004 0.00000 0.00014 0.00014 2.19524 A36 2.08899 0.00000 0.00000 -0.00007 -0.00007 2.08892 A37 2.10286 0.00000 0.00000 0.00003 0.00003 2.10288 A38 2.02206 0.00001 0.00000 0.00011 0.00011 2.02217 A39 1.98105 0.00001 0.00000 0.00014 0.00014 1.98120 A40 1.92059 -0.00002 0.00000 -0.00020 -0.00020 1.92040 A41 1.90488 0.00002 0.00000 0.00044 0.00044 1.90532 A42 1.92422 0.00000 0.00000 0.00014 0.00014 1.92436 A43 1.87322 -0.00001 0.00000 -0.00050 -0.00050 1.87272 A44 1.85491 0.00001 0.00000 -0.00004 -0.00004 1.85487 A45 0.92774 -0.00002 0.00000 -0.00034 -0.00034 0.92740 A46 1.32435 -0.00002 0.00000 -0.00003 -0.00003 1.32432 A47 1.86333 -0.00002 0.00000 -0.00006 -0.00006 1.86327 A48 2.19526 -0.00003 0.00000 -0.00037 -0.00037 2.19488 D1 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D2 2.63867 -0.00002 0.00000 -0.00025 -0.00025 2.63842 D3 -2.63780 0.00001 0.00000 0.00025 0.00025 -2.63755 D4 -2.63830 0.00003 0.00000 0.00037 0.00037 -2.63793 D5 0.00062 0.00001 0.00000 0.00009 0.00009 0.00070 D6 1.00733 0.00004 0.00000 0.00059 0.00059 1.00792 D7 3.12851 -0.00002 0.00000 -0.00005 -0.00005 3.12846 D8 -0.01063 -0.00001 0.00000 0.00024 0.00024 -0.01040 D9 -1.55945 -0.00002 0.00000 -0.00078 -0.00078 -1.56023 D10 0.45714 -0.00002 0.00000 -0.00031 -0.00031 0.45683 D11 -2.68200 -0.00001 0.00000 -0.00003 -0.00003 -2.68203 D12 2.05237 -0.00002 0.00000 -0.00105 -0.00105 2.05132 D13 -3.12991 0.00000 0.00000 -0.00004 -0.00004 -3.12995 D14 0.00959 -0.00001 0.00000 -0.00039 -0.00039 0.00921 D15 -0.45740 -0.00001 0.00000 -0.00025 -0.00025 -0.45765 D16 2.68211 -0.00002 0.00000 -0.00060 -0.00060 2.68151 D17 -2.23847 -0.00001 0.00000 -0.00042 -0.00042 -2.23889 D18 1.24588 -0.00002 0.00000 -0.00034 -0.00034 1.24555 D19 1.41872 0.00000 0.00000 -0.00003 -0.00003 1.41869 D20 -1.38011 0.00000 0.00000 0.00006 0.00006 -1.38006 D21 -0.01625 0.00001 0.00000 0.00054 0.00054 -0.01571 D22 3.12370 -0.00001 0.00000 0.00026 0.00026 3.12396 D23 -1.62093 0.00002 0.00000 0.00108 0.00108 -1.61984 D24 1.83081 0.00002 0.00000 0.00022 0.00022 1.83103 D25 0.01663 0.00000 0.00000 -0.00048 -0.00048 0.01615 D26 -3.12303 0.00001 0.00000 -0.00026 -0.00026 -3.12328 D27 1.61947 -0.00001 0.00000 -0.00027 -0.00027 1.61920 D28 0.06854 0.00000 0.00000 0.00035 0.00035 0.06889 D29 -1.83367 -0.00003 0.00000 0.00016 0.00016 -1.83351 D30 0.00011 0.00000 0.00000 0.00019 0.00019 0.00030 D31 -2.97269 0.00000 0.00000 -0.00002 -0.00002 -2.97271 D32 2.97327 -0.00001 0.00000 0.00007 0.00007 2.97334 D33 0.00047 -0.00001 0.00000 -0.00014 -0.00014 0.00033 D34 0.59992 0.00000 0.00000 0.00005 0.00005 0.59997 D35 -2.94900 0.00002 0.00000 0.00027 0.00027 -2.94872 D36 -2.71076 -0.00001 0.00000 -0.00007 -0.00007 -2.71082 D37 0.02351 0.00001 0.00000 0.00016 0.00016 0.02367 D38 -0.60007 0.00000 0.00000 0.00019 0.00019 -0.59988 D39 2.94919 -0.00001 0.00000 -0.00017 -0.00017 2.94902 D40 2.71096 0.00000 0.00000 0.00000 0.00000 2.71095 D41 -0.02296 -0.00001 0.00000 -0.00037 -0.00037 -0.02333 D42 2.73683 0.00000 0.00000 0.00002 0.00002 2.73685 D43 -1.53291 -0.00001 0.00000 -0.00045 -0.00045 -1.53336 D44 0.57362 0.00000 0.00000 -0.00036 -0.00036 0.57326 D45 -0.79418 0.00001 0.00000 0.00033 0.00033 -0.79385 D46 1.21926 0.00000 0.00000 -0.00014 -0.00014 1.21912 D47 -2.95739 0.00001 0.00000 -0.00005 -0.00005 -2.95745 D48 -0.73931 0.00003 0.00000 -0.00044 -0.00044 -0.73975 D49 -0.36239 -0.00002 0.00000 -0.00069 -0.00069 -0.36308 D50 -2.76389 0.00004 0.00000 -0.00019 -0.00019 -2.76408 D51 -2.38697 -0.00002 0.00000 -0.00044 -0.00044 -2.38741 D52 1.45896 0.00002 0.00000 -0.00036 -0.00036 1.45860 D53 1.83588 -0.00004 0.00000 -0.00061 -0.00061 1.83527 D54 0.00075 0.00000 0.00000 0.00038 0.00038 0.00113 D55 2.16645 -0.00001 0.00000 0.00052 0.00052 2.16697 D56 -2.08760 0.00000 0.00000 0.00062 0.00062 -2.08699 D57 -2.16460 0.00001 0.00000 0.00010 0.00010 -2.16450 D58 0.00109 0.00000 0.00000 0.00024 0.00024 0.00133 D59 2.03023 0.00001 0.00000 0.00033 0.00033 2.03056 D60 2.08919 0.00000 0.00000 0.00031 0.00031 2.08950 D61 -2.02830 -0.00001 0.00000 0.00045 0.00045 -2.02785 D62 0.00083 0.00000 0.00000 0.00055 0.00055 0.00137 D63 -0.57468 0.00000 0.00000 -0.00024 -0.00024 -0.57492 D64 -2.73841 0.00002 0.00000 -0.00019 -0.00019 -2.73860 D65 1.53162 0.00002 0.00000 0.00006 0.00006 1.53167 D66 2.95603 -0.00001 0.00000 -0.00043 -0.00043 2.95559 D67 0.79230 0.00001 0.00000 -0.00039 -0.00039 0.79191 D68 -1.22086 0.00000 0.00000 -0.00014 -0.00014 -1.22100 D69 -1.49427 0.00000 0.00000 -0.00021 -0.00021 -1.49447 D70 -1.45633 0.00000 0.00000 -0.00031 -0.00031 -1.45664 D71 -1.83219 0.00002 0.00000 -0.00011 -0.00011 -1.83230 D72 0.70400 -0.00001 0.00000 -0.00006 -0.00006 0.70394 D73 0.74194 -0.00001 0.00000 -0.00016 -0.00016 0.74178 D74 0.36609 0.00001 0.00000 0.00003 0.00003 0.36612 D75 2.72867 -0.00001 0.00000 -0.00060 -0.00060 2.72807 D76 2.76661 -0.00002 0.00000 -0.00070 -0.00070 2.76591 D77 2.39075 0.00000 0.00000 -0.00050 -0.00050 2.39025 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-3.296105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605634 -3.459239 -0.438481 2 6 0 -0.757993 -3.101092 -0.463620 3 1 0 1.108799 -4.016090 0.355509 4 1 0 -1.496745 -3.331981 0.307473 5 6 0 -0.863434 -1.846107 -1.256288 6 8 0 -1.779268 -1.107913 -1.581725 7 6 0 1.341164 -2.424442 -1.214891 8 8 0 2.512206 -2.233132 -1.500622 9 8 0 0.420823 -1.475151 -1.703645 10 6 0 -1.391395 -5.586064 -1.071471 11 6 0 -0.040458 -5.940118 -1.047171 12 1 0 -2.107108 -6.075928 -0.395730 13 1 0 0.319862 -6.712202 -0.352265 14 6 0 0.857659 -5.154998 -1.769157 15 6 0 0.428721 -4.535217 -3.054174 16 1 0 1.944361 -5.283086 -1.636437 17 1 0 1.065490 -3.638158 -3.285046 18 1 0 0.630055 -5.283883 -3.871008 19 6 0 -1.764328 -4.468085 -1.816645 20 6 0 -1.043639 -4.150322 -3.081158 21 1 0 -1.151813 -3.058876 -3.327047 22 1 0 -2.777848 -4.045408 -1.721639 23 1 0 -1.557793 -4.713100 -3.910150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 H 1.092556 2.234525 0.000000 4 H 2.234422 1.092542 2.694285 0.000000 5 C 2.330056 1.488096 3.346105 2.248167 0.000000 6 O 3.538856 2.503183 4.533354 2.931786 1.220489 7 C 1.488160 2.329962 2.247997 3.345885 2.279569 8 O 2.503297 3.538775 2.931503 4.533031 3.406528 9 O 2.360381 2.360287 3.342124 3.342077 1.409629 10 C 2.985329 2.635482 3.279034 2.644517 3.781557 11 C 2.634900 2.985876 2.643896 3.279971 4.181141 12 H 3.769331 3.267165 3.892217 2.897633 4.492067 13 H 3.266629 3.770183 2.896962 3.893739 5.088843 14 C 2.170210 2.921179 2.423713 3.630289 3.764831 15 C 2.833880 3.189981 3.515386 4.056583 3.483299 16 H 2.560020 3.665966 2.504255 4.407585 4.454329 17 H 2.889015 3.402054 3.660375 4.423232 3.323861 18 H 3.887436 4.278031 4.438461 5.078671 4.570073 19 C 2.921271 2.170727 3.630070 2.423676 2.828494 20 C 3.190836 2.834428 4.057300 3.515367 2.944831 21 H 3.404809 2.890690 4.425815 3.661051 2.417026 22 H 3.665793 2.560109 4.406975 2.503497 2.952703 23 H 4.278443 3.888036 5.078620 4.438419 3.967968 6 7 8 9 10 6 O 0.000000 7 C 3.406598 0.000000 8 O 4.437279 1.220484 0.000000 9 O 2.233860 1.409632 2.233749 0.000000 10 C 4.523786 4.181304 5.163761 4.536892 0.000000 11 C 5.163275 3.781135 4.523655 4.536482 1.396773 12 H 5.118128 5.088708 6.109495 5.410012 1.099471 13 H 6.109498 4.491332 5.117340 5.409540 2.171139 14 C 4.833985 2.827883 3.368521 3.706264 2.393915 15 C 4.334713 2.944637 3.471891 3.344847 2.889328 16 H 5.594682 2.951845 3.105336 4.101957 3.396800 17 H 4.170862 2.415501 2.692815 2.755908 3.838038 18 H 5.337076 3.966993 4.297476 4.387219 3.466263 19 C 3.368407 3.765987 4.835662 3.707467 1.394359 20 C 3.470692 3.485527 4.337942 3.346451 2.494219 21 H 2.691859 3.328460 4.176448 2.759856 3.395835 22 H 3.105739 4.455399 5.596237 4.103419 2.172232 23 H 4.297440 4.572344 5.340502 4.389522 2.974534 11 12 13 14 15 11 C 0.000000 12 H 2.171143 0.000000 13 H 1.099472 2.509365 0.000000 14 C 1.394379 3.394740 2.172946 0.000000 15 C 2.494380 3.983910 3.471516 1.489760 0.000000 16 H 2.172195 4.310725 2.516042 1.102244 2.206003 17 H 3.395618 4.935204 4.313572 2.154510 1.124051 18 H 2.975615 4.494102 3.810231 2.118063 1.126167 19 C 2.393887 2.172937 3.394748 2.710889 2.519018 20 C 2.889090 3.471375 3.983618 2.519058 1.522076 21 H 3.838554 4.313677 4.935782 3.295258 2.179939 22 H 3.396783 2.516136 4.310775 3.801363 3.506801 23 H 3.464755 3.809225 4.492276 3.257842 2.170386 16 17 18 19 20 16 H 0.000000 17 H 2.489199 0.000000 18 H 2.592432 1.800379 0.000000 19 C 3.801456 3.294366 3.258681 0.000000 20 C 3.506923 2.179978 2.170270 1.489751 0.000000 21 H 4.170319 2.292109 2.902000 2.154613 1.124019 22 H 4.882455 4.169094 4.215141 1.102228 2.206079 23 H 4.214230 2.903079 2.261417 2.117889 1.126189 21 22 23 21 H 0.000000 22 H 2.488889 0.000000 23 H 1.800357 2.593055 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 -0.292361 -0.705457 -1.099920 2 6 0 -0.291924 0.704642 -1.100664 3 1 0 0.065407 -1.348164 -1.907761 4 1 0 0.066454 1.346120 -1.909193 5 6 0 -1.424157 1.140294 -0.238873 6 8 0 -1.883790 2.219560 0.098050 7 6 0 -1.425576 -1.139274 -0.238383 8 8 0 -1.887136 -2.217718 0.098519 9 8 0 -2.077013 0.001028 0.273869 10 6 0 2.307109 0.696281 -0.663943 11 6 0 2.305982 -0.700492 -0.662557 12 1 0 2.915974 1.251367 -1.391953 13 1 0 2.914169 -1.257996 -1.389287 14 6 0 1.369095 -1.356017 0.135453 15 6 0 0.964385 -0.760078 1.439466 16 1 0 1.209411 -2.441808 0.032984 17 1 0 -0.047093 -1.143429 1.745152 18 1 0 1.690360 -1.130180 2.216793 19 6 0 1.371552 1.354869 0.133073 20 6 0 0.966593 0.761997 1.438396 21 1 0 -0.043338 1.148677 1.744881 22 1 0 1.213287 2.440643 0.028406 23 1 0 1.694688 1.131231 2.214184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200867 0.8810342 0.6755604 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 424.7478147215 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= 12.517903 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390583 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276892 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.411758 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373752 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374110 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.541D-04 DiagD=F ESCF= -1.374321 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= -1.374229 Diff= 0.924D-04 RMSDP= 0.113D-04. It= 9 PL= 0.166D-04 DiagD=F ESCF= -1.374231 Diff=-0.204D-05 RMSDP= 0.171D-04. It= 10 PL= 0.807D-05 DiagD=F ESCF= -1.374234 Diff=-0.330D-05 RMSDP= 0.427D-05. It= 11 PL= 0.738D-05 DiagD=F ESCF= -1.374233 Diff= 0.106D-05 RMSDP= 0.324D-05. 3-point extrapolation. It= 12 PL= 0.540D-05 DiagD=F ESCF= -1.374233 Diff=-0.164D-06 RMSDP= 0.925D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374233 Diff=-0.583D-07 RMSDP= 0.366D-05. It= 14 PL= 0.559D-05 DiagD=F ESCF= -1.374233 Diff= 0.120D-06 RMSDP= 0.277D-05. It= 15 PL= 0.444D-05 DiagD=F ESCF= -1.374233 Diff=-0.120D-06 RMSDP= 0.923D-05. It= 16 PL= 0.710D-06 DiagD=F ESCF= -1.374234 Diff=-0.747D-06 RMSDP= 0.130D-06. It= 17 PL= 0.378D-06 DiagD=F ESCF= -1.374234 Diff= 0.583D-06 RMSDP= 0.962D-07. Energy= -0.050503142522 NIter= 18. Dipole moment= 2.073898 -0.001471 -0.700422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033675 0.000077397 0.000003456 2 6 0.000000763 -0.000062504 -0.000018655 3 1 -0.000022930 -0.000009052 0.000008485 4 1 0.000000212 -0.000000777 0.000000809 5 6 0.000006043 -0.000021313 0.000013820 6 8 -0.000026397 0.000037173 -0.000003923 7 6 -0.000014068 0.000002191 0.000002744 8 8 0.000051981 -0.000008432 -0.000002592 9 8 -0.000014271 0.000008363 -0.000005161 10 6 0.000012277 0.000002110 0.000013573 11 6 -0.000020494 0.000000104 0.000003250 12 1 0.000000872 -0.000001783 0.000000013 13 1 0.000000359 0.000001705 0.000002397 14 6 0.000014335 -0.000022263 -0.000016991 15 6 -0.000000880 -0.000002153 -0.000019441 16 1 0.000000922 0.000004521 0.000002591 17 1 -0.000023076 -0.000011480 0.000006930 18 1 -0.000011900 0.000001409 0.000001369 19 6 -0.000011845 0.000010016 -0.000006328 20 6 -0.000009149 -0.000001185 -0.000007023 21 1 0.000012050 0.000000580 0.000029799 22 1 -0.000005513 -0.000003500 -0.000006829 23 1 0.000027035 -0.000001127 -0.000002295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077397 RMS 0.000018437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035358 RMS 0.000009616 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.22397 -0.00317 0.00145 0.00396 0.00666 Eigenvalues --- 0.00803 0.01236 0.01449 0.01473 0.01689 Eigenvalues --- 0.01993 0.02223 0.02586 0.02664 0.02859 Eigenvalues --- 0.02906 0.03208 0.03293 0.03585 0.03800 Eigenvalues --- 0.03972 0.04315 0.04410 0.05131 0.05824 Eigenvalues --- 0.06557 0.07264 0.08173 0.09454 0.10393 Eigenvalues --- 0.10927 0.11094 0.11220 0.12389 0.13903 Eigenvalues --- 0.14283 0.16499 0.16740 0.20282 0.24211 Eigenvalues --- 0.27619 0.28902 0.29403 0.29732 0.31812 Eigenvalues --- 0.33762 0.34188 0.34705 0.35720 0.36038 Eigenvalues --- 0.36248 0.36502 0.37406 0.39386 0.42086 Eigenvalues --- 0.44605 0.48790 0.53786 0.69320 0.72583 Eigenvalues --- 0.80181 0.97666 1.066191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16062 -0.01014 -0.01405 -0.00562 -0.04727 R6 R7 R8 R9 R10 1 0.23702 0.02356 0.01260 0.07360 -0.03535 R11 R12 R13 R14 R15 1 -0.00645 0.01344 0.14419 -0.00277 0.17471 R16 R17 R18 R19 R20 1 -0.00003 -0.14539 -0.00119 -0.14686 -0.02233 R21 R22 R23 R24 R25 1 -0.00618 0.03657 -0.00376 0.01372 -0.00886 R26 R27 R28 A1 A2 1 -0.00053 0.06274 -0.00564 0.05609 0.02568 A3 A4 A5 A6 A7 1 0.00819 0.03066 0.04274 0.02275 -0.00909 A8 A9 A10 A11 A12 1 -0.08504 -0.00761 -0.02647 0.03407 -0.02710 A13 A14 A15 A16 A17 1 0.00044 -0.03069 0.11370 0.03019 -0.03614 A18 A19 A20 A21 A22 1 -0.00996 -0.03437 0.01908 0.02090 -0.03400 A23 A24 A25 A26 A27 1 0.01039 0.03118 0.04513 0.01291 0.00342 A28 A29 A30 A31 A32 1 0.05653 -0.06067 0.03636 0.01634 -0.04738 A33 A34 A35 A36 A37 1 -0.00305 0.22456 0.18245 0.05575 0.01010 A38 A39 A40 A41 A42 1 -0.00303 0.00401 -0.01888 0.00138 0.08554 A43 A44 A45 A46 A47 1 -0.06080 -0.01441 -0.02929 0.26270 0.22550 A48 D1 D2 D3 D4 1 0.20461 0.02140 0.14844 0.10503 -0.15975 D5 D6 D7 D8 D9 1 -0.03271 -0.07612 0.04425 0.06975 0.06987 D10 D11 D12 D13 D14 1 -0.14089 -0.11538 -0.11526 -0.00635 -0.01441 D15 D16 D17 D18 D19 1 0.12474 0.11668 -0.05754 -0.00647 -0.02136 D20 D21 D22 D23 D24 1 0.02972 0.05840 0.05199 -0.02282 -0.00750 D25 D26 D27 D28 D29 1 -0.07895 -0.05879 0.02960 -0.07243 -0.03815 D30 D31 D32 D33 D34 1 0.01624 -0.03710 0.05563 0.00230 -0.15983 D35 D36 D37 D38 D39 1 0.01590 -0.12585 0.04988 0.15809 -0.01521 D40 D41 D42 D43 D44 1 0.11112 -0.06217 -0.13344 -0.11841 -0.14159 D45 D46 D47 D48 D49 1 0.03369 0.04872 0.02554 -0.14463 -0.06120 D50 D51 D52 D53 D54 1 -0.11064 -0.02721 -0.09143 -0.00800 -0.01029 D55 D56 D57 D58 D59 1 0.09056 0.06326 -0.07475 0.02610 -0.00121 D60 D61 D62 D63 D64 1 -0.06582 0.03503 0.00773 0.15784 0.11359 D65 D66 D67 D68 D69 1 0.12005 -0.01221 -0.05645 -0.05000 0.06044 D70 D71 D72 D73 D74 1 0.04415 -0.03387 0.11343 0.09714 0.01911 D75 D76 D77 1 0.07692 0.06063 -0.01739 RFO step: Lambda0=2.855448336D-09 Lambda=-3.16724038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.03045936 RMS(Int)= 0.00066616 Iteration 2 RMS(Cart)= 0.00067605 RMS(Int)= 0.00023049 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00023049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00001 0.00000 0.00179 0.00173 2.66643 R2 2.06463 0.00000 0.00000 -0.00007 -0.00007 2.06457 R3 2.81221 -0.00001 0.00000 -0.00308 -0.00306 2.80915 R4 2.06461 0.00000 0.00000 0.00129 0.00129 2.06589 R5 2.81209 0.00001 0.00000 0.00217 0.00214 2.81424 R6 5.46261 0.00000 0.00000 0.05062 0.05055 5.51316 R7 2.30639 0.00003 0.00000 0.00185 0.00206 2.30845 R8 2.66381 0.00002 0.00000 0.00131 0.00154 2.66535 R9 4.56752 -0.00001 0.00000 0.09623 0.09626 4.66378 R10 5.08688 0.00001 0.00000 0.17891 0.17893 5.26581 R11 2.30638 0.00004 0.00000 0.00069 0.00111 2.30749 R12 2.66382 0.00002 0.00000 0.00223 0.00243 2.66625 R13 4.56463 0.00000 0.00000 -0.01419 -0.01448 4.55015 R14 5.08868 0.00002 0.00000 -0.07223 -0.07224 5.01644 R15 2.63952 -0.00001 0.00000 -0.00372 -0.00370 2.63582 R16 2.07770 0.00000 0.00000 0.00009 0.00009 2.07779 R17 2.63496 0.00001 0.00000 0.00319 0.00320 2.63816 R18 2.07770 0.00000 0.00000 0.00028 0.00028 2.07798 R19 2.63499 0.00001 0.00000 0.00138 0.00138 2.63638 R20 2.81524 0.00000 0.00000 -0.00204 -0.00204 2.81319 R21 2.08294 0.00000 0.00000 -0.00042 -0.00042 2.08252 R22 2.12415 0.00000 0.00000 -0.00272 -0.00288 2.12127 R23 2.12815 0.00000 0.00000 -0.00010 -0.00010 2.12804 R24 2.87631 -0.00002 0.00000 -0.00452 -0.00475 2.87156 R25 2.81522 0.00000 0.00000 0.00169 0.00168 2.81690 R26 2.08291 0.00000 0.00000 0.00015 0.00015 2.08306 R27 2.12409 0.00000 0.00000 -0.00252 -0.00250 2.12158 R28 2.12819 -0.00001 0.00000 -0.00060 -0.00060 2.12759 A1 2.19909 -0.00003 0.00000 -0.01429 -0.01417 2.18492 A2 1.86717 0.00002 0.00000 0.00283 0.00268 1.86985 A3 2.10126 0.00001 0.00000 0.01318 0.01325 2.11451 A4 2.19893 0.00000 0.00000 -0.00143 -0.00137 2.19756 A5 1.86734 -0.00001 0.00000 -0.00149 -0.00136 1.86598 A6 1.72452 0.00000 0.00000 -0.02458 -0.02498 1.69954 A7 2.10164 0.00000 0.00000 -0.00926 -0.00969 2.09196 A8 2.22697 0.00000 0.00000 0.02937 0.02979 2.25676 A9 2.35363 0.00001 0.00000 0.00065 0.00038 2.35401 A10 1.90332 0.00000 0.00000 -0.00105 -0.00120 1.90212 A11 2.02623 0.00000 0.00000 0.00037 0.00073 2.02696 A12 1.53964 -0.00001 0.00000 -0.02858 -0.02879 1.51085 A13 2.35374 -0.00001 0.00000 0.00010 -0.00027 2.35348 A14 1.90337 -0.00001 0.00000 -0.00151 -0.00158 1.90179 A15 1.61214 0.00000 0.00000 -0.01470 -0.01471 1.59743 A16 2.02608 0.00003 0.00000 0.00141 0.00185 2.02792 A17 1.53750 0.00000 0.00000 0.05722 0.05678 1.59428 A18 1.88344 0.00000 0.00000 0.00142 0.00136 1.88480 A19 2.10130 0.00000 0.00000 0.00096 0.00098 2.10228 A20 2.06146 0.00000 0.00000 -0.00038 -0.00045 2.06101 A21 2.10783 0.00000 0.00000 -0.00030 -0.00027 2.10756 A22 2.10129 0.00000 0.00000 -0.00054 -0.00052 2.10078 A23 2.06148 0.00000 0.00000 0.00287 0.00279 2.06427 A24 2.10781 0.00000 0.00000 -0.00178 -0.00174 2.10607 A25 2.08911 0.00000 0.00000 0.00176 0.00172 2.09084 A26 2.10277 0.00000 0.00000 0.00089 0.00090 2.10367 A27 2.02202 0.00000 0.00000 0.00254 0.00247 2.02449 A28 1.92418 0.00000 0.00000 -0.00180 -0.00148 1.92269 A29 1.87297 0.00000 0.00000 0.00429 0.00411 1.87708 A30 1.98124 0.00000 0.00000 -0.00128 -0.00131 1.97993 A31 1.85489 0.00001 0.00000 -0.00087 -0.00066 1.85423 A32 1.92042 -0.00001 0.00000 -0.00049 -0.00115 1.91926 A33 1.90518 -0.00001 0.00000 0.00032 0.00069 1.90587 A34 1.86463 0.00002 0.00000 0.01804 0.01768 1.88231 A35 2.19524 0.00002 0.00000 0.03749 0.03728 2.23252 A36 2.08892 0.00000 0.00000 -0.00575 -0.00577 2.08316 A37 2.10288 0.00000 0.00000 0.00209 0.00212 2.10500 A38 2.02217 0.00000 0.00000 0.00023 0.00018 2.02234 A39 1.98120 0.00001 0.00000 0.00472 0.00469 1.98589 A40 1.92040 0.00001 0.00000 0.00555 0.00502 1.92541 A41 1.90532 -0.00002 0.00000 -0.00965 -0.00934 1.89598 A42 1.92436 -0.00001 0.00000 -0.00277 -0.00250 1.92187 A43 1.87272 0.00001 0.00000 -0.00109 -0.00124 1.87148 A44 1.85487 0.00000 0.00000 0.00280 0.00295 1.85782 A45 0.92740 0.00001 0.00000 -0.01913 -0.01897 0.90843 A46 1.32432 0.00001 0.00000 -0.01590 -0.01577 1.30855 A47 1.86327 0.00001 0.00000 -0.01907 -0.01943 1.84384 A48 2.19488 0.00001 0.00000 -0.04307 -0.04292 2.15196 D1 -0.00021 0.00001 0.00000 0.01490 0.01497 0.01476 D2 2.63842 0.00001 0.00000 -0.01238 -0.01225 2.62617 D3 -2.63755 0.00000 0.00000 0.00085 0.00071 -2.63684 D4 -2.63793 -0.00001 0.00000 0.00653 0.00656 -2.63137 D5 0.00070 -0.00002 0.00000 -0.02075 -0.02066 -0.01996 D6 1.00792 -0.00002 0.00000 -0.00752 -0.00770 1.00021 D7 3.12846 0.00001 0.00000 0.02356 0.02371 -3.13101 D8 -0.01040 0.00001 0.00000 0.02349 0.02344 0.01305 D9 -1.56023 0.00001 0.00000 -0.03196 -0.03152 -1.59175 D10 0.45683 0.00001 0.00000 0.02504 0.02505 0.48188 D11 -2.68203 0.00001 0.00000 0.02498 0.02478 -2.65725 D12 2.05132 0.00000 0.00000 -0.03048 -0.03018 2.02114 D13 -3.12995 0.00001 0.00000 0.02541 0.02518 -3.10477 D14 0.00921 0.00001 0.00000 0.01160 0.01144 0.02065 D15 -0.45765 0.00000 0.00000 0.00250 0.00260 -0.45505 D16 2.68151 0.00001 0.00000 -0.01131 -0.01113 2.67038 D17 -2.23889 0.00001 0.00000 -0.00420 -0.00419 -2.24309 D18 1.24555 0.00002 0.00000 0.02862 0.02875 1.27430 D19 1.41869 0.00000 0.00000 -0.00523 -0.00513 1.41356 D20 -1.38006 0.00001 0.00000 0.02759 0.02782 -1.35224 D21 -0.01571 -0.00001 0.00000 0.00316 0.00326 -0.01246 D22 3.12396 0.00000 0.00000 -0.00774 -0.00758 3.11637 D23 -1.61984 0.00000 0.00000 0.02789 0.02801 -1.59183 D24 1.83103 0.00001 0.00000 0.04184 0.04190 1.87293 D25 0.01615 0.00000 0.00000 -0.01615 -0.01617 -0.00002 D26 -3.12328 -0.00001 0.00000 -0.01620 -0.01639 -3.13967 D27 1.61920 -0.00001 0.00000 -0.01196 -0.01218 1.60702 D28 0.06889 0.00000 0.00000 0.04758 0.04724 0.11613 D29 -1.83351 0.00001 0.00000 0.04694 0.04697 -1.78654 D30 0.00030 0.00000 0.00000 -0.00369 -0.00369 -0.00340 D31 -2.97271 -0.00001 0.00000 -0.00722 -0.00712 -2.97984 D32 2.97334 0.00000 0.00000 -0.00189 -0.00200 2.97134 D33 0.00033 0.00000 0.00000 -0.00542 -0.00543 -0.00510 D34 0.59997 -0.00001 0.00000 0.00310 0.00326 0.60324 D35 -2.94872 -0.00001 0.00000 -0.00648 -0.00633 -2.95506 D36 -2.71082 0.00000 0.00000 0.00503 0.00509 -2.70574 D37 0.02367 0.00000 0.00000 -0.00455 -0.00451 0.01916 D38 -0.59988 0.00001 0.00000 0.00777 0.00760 -0.59228 D39 2.94902 0.00000 0.00000 -0.00738 -0.00754 2.94148 D40 2.71095 0.00001 0.00000 0.00410 0.00404 2.71499 D41 -0.02333 0.00000 0.00000 -0.01105 -0.01110 -0.03443 D42 2.73685 -0.00001 0.00000 -0.01447 -0.01488 2.72198 D43 -1.53336 0.00000 0.00000 -0.01406 -0.01415 -1.54751 D44 0.57326 -0.00001 0.00000 -0.01149 -0.01126 0.56200 D45 -0.79385 0.00000 0.00000 -0.00037 -0.00075 -0.79460 D46 1.21912 0.00001 0.00000 0.00005 -0.00003 1.21910 D47 -2.95745 0.00000 0.00000 0.00262 0.00287 -2.95457 D48 -0.73975 -0.00001 0.00000 -0.02836 -0.02815 -0.76790 D49 -0.36308 0.00001 0.00000 -0.03288 -0.03352 -0.39660 D50 -2.76408 -0.00001 0.00000 -0.03203 -0.03188 -2.79596 D51 -2.38741 0.00000 0.00000 -0.03655 -0.03725 -2.42466 D52 1.45860 -0.00001 0.00000 -0.03166 -0.03172 1.42688 D53 1.83527 0.00001 0.00000 -0.03618 -0.03709 1.79818 D54 0.00113 0.00000 0.00000 0.01090 0.01087 0.01201 D55 2.16697 0.00000 0.00000 0.01501 0.01497 2.18194 D56 -2.08699 0.00000 0.00000 0.01596 0.01595 -2.07104 D57 -2.16450 0.00000 0.00000 0.01458 0.01467 -2.14984 D58 0.00133 -0.00001 0.00000 0.01870 0.01876 0.02010 D59 2.03056 0.00000 0.00000 0.01965 0.01974 2.05030 D60 2.08950 0.00000 0.00000 0.01573 0.01572 2.10522 D61 -2.02785 0.00000 0.00000 0.01985 0.01982 -2.00804 D62 0.00137 0.00000 0.00000 0.02080 0.02079 0.02217 D63 -0.57492 0.00001 0.00000 -0.00718 -0.00736 -0.58227 D64 -2.73860 0.00000 0.00000 -0.01584 -0.01551 -2.75411 D65 1.53167 0.00000 0.00000 -0.01711 -0.01703 1.51464 D66 2.95559 0.00001 0.00000 0.00146 0.00127 2.95686 D67 0.79191 0.00000 0.00000 -0.00719 -0.00688 0.78502 D68 -1.22100 0.00000 0.00000 -0.00847 -0.00840 -1.22940 D69 -1.49447 0.00000 0.00000 -0.00754 -0.00750 -1.50198 D70 -1.45664 0.00000 0.00000 -0.03076 -0.03045 -1.48709 D71 -1.83230 -0.00001 0.00000 -0.02391 -0.02325 -1.85555 D72 0.70394 0.00001 0.00000 0.00054 0.00037 0.70431 D73 0.74178 0.00001 0.00000 -0.02268 -0.02258 0.71920 D74 0.36612 0.00000 0.00000 -0.01583 -0.01538 0.35074 D75 2.72807 0.00001 0.00000 -0.00060 -0.00073 2.72734 D76 2.76591 0.00001 0.00000 -0.02382 -0.02368 2.74223 D77 2.39025 0.00000 0.00000 -0.01697 -0.01648 2.37377 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.156618 0.001800 NO RMS Displacement 0.030611 0.001200 NO Predicted change in Energy=-1.496278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623652 -3.448315 -0.458089 2 6 0 -0.748285 -3.118543 -0.458365 3 1 0 1.137075 -4.005419 0.329080 4 1 0 -1.466907 -3.363987 0.328069 5 6 0 -0.887878 -1.846165 -1.219530 6 8 0 -1.819193 -1.106644 -1.498846 7 6 0 1.326699 -2.398005 -1.240630 8 8 0 2.487374 -2.194826 -1.560886 9 8 0 0.382807 -1.447780 -1.684283 10 6 0 -1.404750 -5.570418 -1.075347 11 6 0 -0.061090 -5.943151 -1.041230 12 1 0 -2.132809 -6.048241 -0.404114 13 1 0 0.283536 -6.716779 -0.339880 14 6 0 0.855201 -5.179227 -1.764531 15 6 0 0.444811 -4.555409 -3.052395 16 1 0 1.938646 -5.318490 -1.618917 17 1 0 1.091516 -3.665178 -3.274503 18 1 0 0.645560 -5.302509 -3.870730 19 6 0 -1.756683 -4.448308 -1.827664 20 6 0 -1.020465 -4.154634 -3.090101 21 1 0 -1.120639 -3.067399 -3.351493 22 1 0 -2.765910 -4.012400 -1.746867 23 1 0 -1.529312 -4.728765 -3.914137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411014 0.000000 3 H 1.092521 2.227375 0.000000 4 H 2.235082 1.093224 2.681820 0.000000 5 C 2.330537 1.489230 3.340809 2.243684 0.000000 6 O 3.540352 2.505431 4.525896 2.925290 1.221580 7 C 1.486539 2.331668 2.254712 3.346367 2.282395 8 O 2.502171 3.540946 2.945085 4.535573 3.410339 9 O 2.358750 2.360867 3.341267 3.338091 1.410442 10 C 2.999791 2.612145 3.298865 2.615680 3.762713 11 C 2.652005 2.964857 2.658600 3.240894 4.183380 12 H 3.789539 3.240830 3.924645 2.860898 4.457825 13 H 3.288238 3.745130 2.920190 3.840759 5.086146 14 C 2.180932 2.919530 2.416710 3.614728 3.800612 15 C 2.826317 3.196413 3.495153 4.062227 3.532062 16 H 2.564036 3.661454 2.482209 4.382765 4.495085 17 H 2.863235 3.407977 3.619896 4.428856 3.383743 18 H 3.883894 4.284477 4.422944 5.084319 4.618074 19 C 2.922622 2.158731 3.636142 2.430413 2.809947 20 C 3.182687 2.841408 4.045743 3.536710 2.974163 21 H 3.399917 2.917439 4.418571 3.707700 2.467966 22 H 3.669914 2.555391 4.420734 2.532431 2.915075 23 H 4.268381 3.891680 5.063372 4.456773 3.997715 6 7 8 9 10 6 O 0.000000 7 C 3.410415 0.000000 8 O 4.442354 1.221070 0.000000 9 O 2.235971 1.410917 2.236628 0.000000 10 C 4.502932 4.189551 5.174843 4.534568 0.000000 11 C 5.166444 3.812319 4.562308 4.562776 1.394818 12 H 5.071112 5.098253 6.126420 5.397351 1.099518 13 H 6.102319 4.533360 5.176468 5.438715 2.169186 14 C 4.879437 2.869142 3.407654 3.762086 2.394866 15 C 4.408312 2.952052 3.459626 3.396017 2.891339 16 H 5.645831 3.007791 3.172025 4.172205 3.396650 17 H 4.262778 2.407836 2.654587 2.819205 3.833741 18 H 5.413513 3.977124 4.287814 4.439428 3.477026 19 C 3.358385 3.749080 4.812627 3.687973 1.396054 20 C 3.529915 3.466333 4.299334 3.357462 2.492258 21 H 2.786546 3.300499 4.121336 2.768231 3.395093 22 H 3.066138 4.428543 5.561938 4.061478 2.175112 23 H 4.363189 4.553776 5.300226 4.403783 2.963549 11 12 13 14 15 11 C 0.000000 12 H 2.170019 0.000000 13 H 1.099618 2.507946 0.000000 14 C 1.395110 3.396193 2.172671 0.000000 15 C 2.495305 3.985734 3.472070 1.488678 0.000000 16 H 2.173216 4.311036 2.516056 1.102021 2.206511 17 H 3.391927 4.930963 4.310117 2.151326 1.122528 18 H 2.985941 4.504762 3.820749 2.120194 1.126113 19 C 2.393338 2.174339 3.394401 2.712963 2.521511 20 C 2.883932 3.469523 3.978533 2.514965 1.519564 21 H 3.837956 4.312418 4.935534 3.298819 2.180428 22 H 3.397319 2.519614 4.311891 3.804502 3.508275 23 H 3.447318 3.798091 4.473694 3.241855 2.160976 16 17 18 19 20 16 H 0.000000 17 H 2.488380 0.000000 18 H 2.596726 1.798671 0.000000 19 C 3.802137 3.289206 3.267193 0.000000 20 C 3.503609 2.175783 2.168556 1.490641 0.000000 21 H 4.174739 2.292792 2.895648 2.152561 1.122693 22 H 4.884166 4.163407 4.220580 1.102308 2.207054 23 H 4.200303 2.899843 2.249697 2.117481 1.125872 21 22 23 21 H 0.000000 22 H 2.484907 0.000000 23 H 1.801032 2.596037 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 0.293789 0.694062 -1.101762 2 6 0 0.295757 -0.716726 -1.076539 3 1 0 -0.071121 1.308439 -1.928190 4 1 0 -0.052370 -1.372858 -1.878684 5 6 0 1.443069 -1.133187 -0.223287 6 8 0 1.924599 -2.205137 0.110342 7 6 0 1.419404 1.148991 -0.243958 8 8 0 1.862470 2.236736 0.089981 9 8 0 2.090618 0.019000 0.269148 10 6 0 -2.279322 -0.777937 -0.642345 11 6 0 -2.327089 0.614677 -0.704482 12 1 0 -2.863351 -1.387533 -1.346790 13 1 0 -2.947337 1.116391 -1.461275 14 6 0 -1.425629 1.342184 0.072973 15 6 0 -1.008102 0.821398 1.403618 16 1 0 -1.299190 2.425762 -0.082980 17 1 0 -0.010566 1.248682 1.690706 18 1 0 -1.745165 1.203665 2.164368 19 6 0 -1.326361 -1.366390 0.191054 20 6 0 -0.961573 -0.695938 1.471458 21 1 0 0.051177 -1.040035 1.812596 22 1 0 -1.131547 -2.450287 0.143130 23 1 0 -1.695685 -1.043819 2.250974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196264 0.8760913 0.6720590 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 424.2506749862 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= 0.970D+00 DiagD=T ESCF= 227.991674 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.846334 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.559D-01 DiagD=T ESCF= 7.941493 Diff=-0.389D+02 RMSDP= 0.254D-01. It= 4 PL= 0.336D-01 DiagD=F ESCF= -3.185216 Diff=-0.111D+02 RMSDP= 0.584D-02. It= 5 PL= 0.130D-01 DiagD=F ESCF= -1.190539 Diff= 0.199D+01 RMSDP= 0.249D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.311721 Diff=-0.121D+00 RMSDP= 0.341D-02. It= 7 PL= 0.377D-02 DiagD=F ESCF= -1.453781 Diff=-0.142D+00 RMSDP= 0.299D-03. It= 8 PL= 0.137D-02 DiagD=F ESCF= -1.366911 Diff= 0.869D-01 RMSDP= 0.188D-03. It= 9 PL= 0.875D-03 DiagD=F ESCF= -1.367566 Diff=-0.655D-03 RMSDP= 0.238D-03. It= 10 PL= 0.195D-03 DiagD=F ESCF= -1.368246 Diff=-0.679D-03 RMSDP= 0.342D-04. It= 11 PL= 0.927D-04 DiagD=F ESCF= -1.367885 Diff= 0.361D-03 RMSDP= 0.210D-04. It= 12 PL= 0.691D-04 DiagD=F ESCF= -1.367892 Diff=-0.743D-05 RMSDP= 0.341D-04. It= 13 PL= 0.179D-04 DiagD=F ESCF= -1.367905 Diff=-0.127D-04 RMSDP= 0.590D-05. It= 14 PL= 0.108D-04 DiagD=F ESCF= -1.367899 Diff= 0.615D-05 RMSDP= 0.392D-05. It= 15 PL= 0.732D-05 DiagD=F ESCF= -1.367899 Diff=-0.237D-06 RMSDP= 0.762D-05. It= 16 PL= 0.146D-05 DiagD=F ESCF= -1.367899 Diff=-0.581D-06 RMSDP= 0.114D-05. It= 17 PL= 0.217D-05 DiagD=F ESCF= -1.367899 Diff= 0.307D-06 RMSDP= 0.724D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.367899 Diff=-0.818D-08 RMSDP= 0.139D-05. It= 19 PL= 0.321D-06 DiagD=F ESCF= -1.367899 Diff=-0.195D-07 RMSDP= 0.228D-06. It= 20 PL= 0.423D-06 DiagD=F ESCF= -1.367899 Diff= 0.984D-08 RMSDP= 0.147D-06. It= 21 PL= 0.295D-06 DiagD=F ESCF= -1.367899 Diff=-0.351D-09 RMSDP= 0.347D-06. It= 22 PL= 0.585D-07 DiagD=F ESCF= -1.367899 Diff=-0.111D-08 RMSDP= 0.360D-07. Energy= -0.050270351796 NIter= 23. Dipole moment= -2.092214 -0.036948 -0.693049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001940238 -0.003386312 0.000279916 2 6 -0.000930842 0.002892486 -0.000669066 3 1 0.001152374 0.000547841 -0.000368350 4 1 0.000185859 -0.000482741 -0.000170383 5 6 -0.000134009 0.001560662 -0.000543042 6 8 0.002150793 -0.002011702 0.000113023 7 6 0.000145513 0.000374478 0.000179652 8 8 -0.001525850 0.000207954 0.000294634 9 8 -0.000164493 -0.000869128 -0.000312140 10 6 -0.001291385 0.000122811 -0.000348188 11 6 0.002025563 -0.000438480 -0.000285337 12 1 -0.000018423 0.000073136 0.000058806 13 1 0.000046016 0.000010694 -0.000030859 14 6 -0.000223581 0.001006746 0.001336546 15 6 0.001002648 -0.000270657 0.000417658 16 1 -0.000051509 -0.000321226 -0.000191308 17 1 0.000862117 0.000717667 -0.000440254 18 1 0.000057147 -0.000219984 0.000105098 19 6 0.001217536 -0.000308034 0.000551927 20 6 -0.002148611 -0.000288014 -0.000051951 21 1 0.000367378 0.000865025 0.000230762 22 1 0.000159261 -0.000014322 0.000163664 23 1 -0.000943263 0.000231098 -0.000320807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386312 RMS 0.000952411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002214930 RMS 0.000525968 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 43 44 45 46 47 48 Eigenvalues --- -0.22330 0.00127 0.00139 0.00412 0.00715 Eigenvalues --- 0.00833 0.01217 0.01441 0.01468 0.01699 Eigenvalues --- 0.01970 0.02230 0.02579 0.02661 0.02860 Eigenvalues --- 0.02899 0.03209 0.03289 0.03592 0.03801 Eigenvalues --- 0.03966 0.04322 0.04396 0.05125 0.05888 Eigenvalues --- 0.06706 0.07310 0.08238 0.09487 0.10392 Eigenvalues --- 0.10935 0.11093 0.11223 0.12448 0.13944 Eigenvalues --- 0.14279 0.16484 0.16756 0.20312 0.24224 Eigenvalues --- 0.27583 0.28920 0.29417 0.29754 0.31814 Eigenvalues --- 0.33772 0.34209 0.34718 0.35730 0.36054 Eigenvalues --- 0.36247 0.36503 0.37406 0.39383 0.42088 Eigenvalues --- 0.44623 0.48814 0.53806 0.69327 0.72587 Eigenvalues --- 0.80191 0.97723 1.067271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16108 -0.01013 -0.01336 -0.00570 -0.04790 R6 R7 R8 R9 R10 1 0.23116 0.02379 0.01355 0.06703 -0.04400 R11 R12 R13 R14 R15 1 -0.00772 0.01273 0.15309 0.00447 0.17534 R16 R17 R18 R19 R20 1 -0.00003 -0.14536 -0.00123 -0.14711 -0.02238 R21 R22 R23 R24 R25 1 -0.00616 0.03622 -0.00375 0.01461 -0.00884 R26 R27 R28 A1 A2 1 -0.00057 0.06362 -0.00539 0.05541 0.02565 A3 A4 A5 A6 A7 1 0.00803 0.03189 0.04283 0.02502 -0.00632 A8 A9 A10 A11 A12 1 -0.08829 -0.00758 -0.02712 0.03461 -0.02289 A13 A14 A15 A16 A17 1 0.00242 -0.03190 0.11705 0.02943 -0.04039 A18 A19 A20 A21 A22 1 -0.00964 -0.03477 0.01947 0.02084 -0.03394 A23 A24 A25 A26 A27 1 0.00975 0.03152 0.04419 0.01218 0.00249 A28 A29 A30 A31 A32 1 0.05653 -0.06140 0.03725 0.01710 -0.04821 A33 A34 A35 A36 A37 1 -0.00305 0.22169 0.18026 0.05700 0.01048 A38 A39 A40 A41 A42 1 -0.00273 0.00276 -0.01955 0.00260 0.08683 A43 A44 A45 A46 A47 1 -0.06105 -0.01555 -0.02572 0.26347 0.22753 A48 D1 D2 D3 D4 1 0.20747 0.02012 0.14826 0.10423 -0.15929 D5 D6 D7 D8 D9 1 -0.03115 -0.07518 0.04191 0.06817 0.07179 D10 D11 D12 D13 D14 1 -0.14470 -0.11844 -0.11482 -0.00909 -0.01643 D15 D16 D17 D18 D19 1 0.12235 0.11501 -0.05674 -0.00768 -0.02145 D20 D21 D22 D23 D24 1 0.02760 0.05981 0.05370 -0.02247 -0.00622 D25 D26 D27 D28 D29 1 -0.07825 -0.05748 0.03051 -0.06848 -0.03906 D30 D31 D32 D33 D34 1 0.01632 -0.03653 0.05563 0.00277 -0.15989 D35 D36 D37 D38 D39 1 0.01632 -0.12601 0.05020 0.15783 -0.01499 D40 D41 D42 D43 D44 1 0.11125 -0.06156 -0.13262 -0.11685 -0.13993 D45 D46 D47 D48 D49 1 0.03419 0.04996 0.02688 -0.14421 -0.05816 D50 D51 D52 D53 D54 1 -0.10982 -0.02378 -0.09066 -0.00462 -0.01289 D55 D56 D57 D58 D59 1 0.08885 0.06070 -0.07720 0.02454 -0.00361 D60 D61 D62 D63 D64 1 -0.06873 0.03301 0.00485 0.15971 0.11532 D65 D66 D67 D68 D69 1 0.12257 -0.01062 -0.05501 -0.04776 0.05891 D70 D71 D72 D73 D74 1 0.04338 -0.02988 0.11164 0.09611 0.02286 D75 D76 D77 1 0.07504 0.05951 -0.01375 RFO step: Lambda0=6.670283015D-06 Lambda=-4.37527411D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02561492 RMS(Int)= 0.00044633 Iteration 2 RMS(Cart)= 0.00044387 RMS(Int)= 0.00014394 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66643 0.00024 0.00000 -0.00133 -0.00137 2.66506 R2 2.06457 0.00000 0.00000 0.00001 0.00001 2.06457 R3 2.80915 0.00088 0.00000 0.00324 0.00323 2.81239 R4 2.06589 -0.00014 0.00000 -0.00113 -0.00113 2.06476 R5 2.81424 -0.00037 0.00000 -0.00232 -0.00233 2.81191 R6 5.51316 -0.00084 0.00000 -0.03967 -0.03972 5.47344 R7 2.30845 -0.00221 0.00000 -0.00232 -0.00221 2.30625 R8 2.66535 -0.00141 0.00000 -0.00207 -0.00193 2.66341 R9 4.66378 0.00016 0.00000 -0.07492 -0.07489 4.58889 R10 5.26581 -0.00087 0.00000 -0.13732 -0.13728 5.12853 R11 2.30749 -0.00095 0.00000 -0.00127 -0.00101 2.30648 R12 2.66625 -0.00086 0.00000 -0.00242 -0.00232 2.66393 R13 4.55015 -0.00008 0.00000 0.01066 0.01046 4.56061 R14 5.01644 -0.00071 0.00000 0.05517 0.05516 5.07161 R15 2.63582 0.00132 0.00000 0.00377 0.00378 2.63961 R16 2.07779 0.00002 0.00000 -0.00009 -0.00009 2.07770 R17 2.63816 0.00005 0.00000 -0.00279 -0.00278 2.63538 R18 2.07798 -0.00001 0.00000 -0.00030 -0.00030 2.07767 R19 2.63638 -0.00073 0.00000 -0.00157 -0.00156 2.63482 R20 2.81319 0.00025 0.00000 0.00204 0.00203 2.81523 R21 2.08252 -0.00004 0.00000 0.00036 0.00036 2.08288 R22 2.12127 0.00015 0.00000 0.00301 0.00292 2.12419 R23 2.12804 0.00008 0.00000 -0.00003 -0.00003 2.12802 R24 2.87156 0.00157 0.00000 0.00539 0.00527 2.87683 R25 2.81690 0.00015 0.00000 -0.00162 -0.00163 2.81528 R26 2.08306 -0.00014 0.00000 -0.00003 -0.00003 2.08302 R27 2.12158 0.00058 0.00000 0.00228 0.00231 2.12389 R28 2.12759 0.00054 0.00000 0.00075 0.00075 2.12834 A1 2.18492 0.00138 0.00000 0.01548 0.01555 2.20047 A2 1.86985 -0.00102 0.00000 -0.00311 -0.00320 1.86664 A3 2.11451 -0.00067 0.00000 -0.01402 -0.01396 2.10055 A4 2.19756 -0.00026 0.00000 0.00016 0.00015 2.19771 A5 1.86598 0.00018 0.00000 0.00163 0.00169 1.86767 A6 1.69954 0.00021 0.00000 0.01932 0.01906 1.71860 A7 2.09196 0.00016 0.00000 0.00979 0.00953 2.10149 A8 2.25676 -0.00026 0.00000 -0.02439 -0.02410 2.23266 A9 2.35401 -0.00032 0.00000 -0.00046 -0.00062 2.35338 A10 1.90212 0.00043 0.00000 0.00121 0.00114 1.90326 A11 2.02696 -0.00011 0.00000 -0.00062 -0.00043 2.02653 A12 1.51085 0.00054 0.00000 0.02049 0.02036 1.53121 A13 2.35348 0.00034 0.00000 0.00043 0.00021 2.35369 A14 1.90179 0.00047 0.00000 0.00181 0.00178 1.90356 A15 1.59743 0.00021 0.00000 0.01347 0.01347 1.61090 A16 2.02792 -0.00080 0.00000 -0.00224 -0.00199 2.02593 A17 1.59428 -0.00014 0.00000 -0.04596 -0.04627 1.54801 A18 1.88480 -0.00004 0.00000 -0.00125 -0.00132 1.88347 A19 2.10228 -0.00001 0.00000 -0.00103 -0.00102 2.10126 A20 2.06101 -0.00004 0.00000 0.00053 0.00049 2.06150 A21 2.10756 0.00000 0.00000 0.00023 0.00025 2.10781 A22 2.10078 0.00014 0.00000 0.00059 0.00060 2.10138 A23 2.06427 -0.00016 0.00000 -0.00290 -0.00294 2.06134 A24 2.10607 0.00000 0.00000 0.00194 0.00196 2.10803 A25 2.09084 0.00001 0.00000 -0.00099 -0.00102 2.08982 A26 2.10367 -0.00016 0.00000 -0.00091 -0.00090 2.10277 A27 2.02449 0.00000 0.00000 -0.00244 -0.00249 2.02200 A28 1.92269 -0.00062 0.00000 -0.00075 -0.00054 1.92215 A29 1.87708 -0.00013 0.00000 -0.00305 -0.00316 1.87392 A30 1.97993 0.00036 0.00000 0.00143 0.00140 1.98133 A31 1.85423 0.00011 0.00000 0.00066 0.00078 1.85501 A32 1.91926 0.00025 0.00000 0.00337 0.00296 1.92223 A33 1.90587 0.00002 0.00000 -0.00189 -0.00166 1.90422 A34 1.88231 -0.00091 0.00000 -0.01529 -0.01550 1.86681 A35 2.23252 -0.00102 0.00000 -0.03065 -0.03075 2.20177 A36 2.08316 0.00036 0.00000 0.00567 0.00566 2.08881 A37 2.10500 -0.00013 0.00000 -0.00240 -0.00238 2.10262 A38 2.02234 -0.00019 0.00000 -0.00040 -0.00044 2.02191 A39 1.98589 -0.00082 0.00000 -0.00500 -0.00501 1.98088 A40 1.92541 -0.00080 0.00000 -0.00595 -0.00627 1.91915 A41 1.89598 0.00068 0.00000 0.00926 0.00944 1.90542 A42 1.92187 0.00111 0.00000 0.00495 0.00510 1.92697 A43 1.87148 0.00009 0.00000 0.00046 0.00038 1.87186 A44 1.85782 -0.00020 0.00000 -0.00335 -0.00325 1.85458 A45 0.90843 -0.00040 0.00000 0.01421 0.01430 0.92273 A46 1.30855 -0.00038 0.00000 0.01264 0.01272 1.32127 A47 1.84384 -0.00037 0.00000 0.01576 0.01554 1.85938 A48 2.15196 -0.00040 0.00000 0.03345 0.03352 2.18549 D1 0.01476 -0.00072 0.00000 -0.01689 -0.01686 -0.00210 D2 2.62617 -0.00050 0.00000 0.00825 0.00831 2.63448 D3 -2.63684 -0.00012 0.00000 -0.00164 -0.00173 -2.63857 D4 -2.63137 0.00023 0.00000 -0.00842 -0.00840 -2.63977 D5 -0.01996 0.00045 0.00000 0.01671 0.01677 -0.00319 D6 1.00021 0.00082 0.00000 0.00682 0.00673 1.00694 D7 -3.13101 -0.00051 0.00000 -0.02131 -0.02119 3.13098 D8 0.01305 -0.00052 0.00000 -0.02066 -0.02069 -0.00764 D9 -1.59175 -0.00046 0.00000 0.02326 0.02357 -1.56818 D10 0.48188 -0.00032 0.00000 -0.02321 -0.02321 0.45867 D11 -2.65725 -0.00033 0.00000 -0.02255 -0.02270 -2.67996 D12 2.02114 -0.00027 0.00000 0.02136 0.02156 2.04269 D13 -3.10477 -0.00009 0.00000 -0.01887 -0.01904 -3.12381 D14 0.02065 -0.00022 0.00000 -0.00750 -0.00761 0.01304 D15 -0.45505 -0.00004 0.00000 0.00115 0.00124 -0.45381 D16 2.67038 -0.00017 0.00000 0.01252 0.01267 2.68305 D17 -2.24309 0.00000 0.00000 0.00219 0.00219 -2.24090 D18 1.27430 -0.00095 0.00000 -0.02388 -0.02379 1.25051 D19 1.41356 0.00061 0.00000 0.00700 0.00703 1.42059 D20 -1.35224 -0.00034 0.00000 -0.01907 -0.01895 -1.37119 D21 -0.01246 -0.00010 0.00000 -0.00542 -0.00535 -0.01781 D22 3.11637 -0.00020 0.00000 0.00356 0.00367 3.12004 D23 -1.59183 0.00008 0.00000 -0.02396 -0.02387 -1.61570 D24 1.87293 -0.00043 0.00000 -0.03286 -0.03285 1.84009 D25 -0.00002 0.00037 0.00000 0.01584 0.01584 0.01581 D26 -3.13967 0.00036 0.00000 0.01636 0.01623 -3.12344 D27 1.60702 0.00056 0.00000 0.01432 0.01415 1.62117 D28 0.11613 -0.00058 0.00000 -0.03689 -0.03709 0.07903 D29 -1.78654 -0.00105 0.00000 -0.03750 -0.03739 -1.82393 D30 -0.00340 0.00023 0.00000 0.00376 0.00375 0.00036 D31 -2.97984 0.00031 0.00000 0.00604 0.00609 -2.97374 D32 2.97134 -0.00009 0.00000 0.00198 0.00192 2.97326 D33 -0.00510 -0.00001 0.00000 0.00426 0.00425 -0.00084 D34 0.60324 0.00047 0.00000 -0.00227 -0.00218 0.60106 D35 -2.95506 0.00055 0.00000 0.00549 0.00557 -2.94948 D36 -2.70574 0.00015 0.00000 -0.00418 -0.00415 -2.70988 D37 0.01916 0.00023 0.00000 0.00358 0.00360 0.02276 D38 -0.59228 -0.00022 0.00000 -0.00603 -0.00613 -0.59841 D39 2.94148 0.00022 0.00000 0.00719 0.00710 2.94858 D40 2.71499 -0.00015 0.00000 -0.00361 -0.00365 2.71134 D41 -0.03443 0.00029 0.00000 0.00961 0.00958 -0.02485 D42 2.72198 0.00052 0.00000 0.01440 0.01415 2.73613 D43 -1.54751 0.00026 0.00000 0.01310 0.01304 -1.53447 D44 0.56200 0.00042 0.00000 0.00950 0.00965 0.57165 D45 -0.79460 0.00007 0.00000 0.00208 0.00184 -0.79276 D46 1.21910 -0.00019 0.00000 0.00078 0.00074 1.21984 D47 -2.95457 -0.00003 0.00000 -0.00282 -0.00266 -2.95723 D48 -0.76790 -0.00013 0.00000 0.02005 0.02020 -0.74770 D49 -0.39660 -0.00043 0.00000 0.02469 0.02428 -0.37233 D50 -2.79596 0.00027 0.00000 0.02365 0.02376 -2.77220 D51 -2.42466 -0.00003 0.00000 0.02830 0.02784 -2.39682 D52 1.42688 0.00005 0.00000 0.02375 0.02373 1.45061 D53 1.79818 -0.00024 0.00000 0.02839 0.02781 1.82599 D54 0.01201 -0.00017 0.00000 -0.00930 -0.00931 0.00270 D55 2.18194 0.00006 0.00000 -0.01116 -0.01118 2.17076 D56 -2.07104 -0.00024 0.00000 -0.01315 -0.01316 -2.08420 D57 -2.14984 0.00020 0.00000 -0.01194 -0.01190 -2.16174 D58 0.02010 0.00043 0.00000 -0.01380 -0.01377 0.00632 D59 2.05030 0.00014 0.00000 -0.01579 -0.01575 2.03455 D60 2.10522 -0.00009 0.00000 -0.01356 -0.01357 2.09165 D61 -2.00804 0.00014 0.00000 -0.01543 -0.01544 -2.02348 D62 0.02217 -0.00015 0.00000 -0.01741 -0.01742 0.00475 D63 -0.58227 -0.00016 0.00000 0.00624 0.00614 -0.57614 D64 -2.75411 0.00064 0.00000 0.01395 0.01416 -2.73995 D65 1.51464 0.00025 0.00000 0.01510 0.01515 1.52979 D66 2.95686 -0.00024 0.00000 -0.00060 -0.00072 2.95614 D67 0.78502 0.00056 0.00000 0.00711 0.00730 0.79232 D68 -1.22940 0.00017 0.00000 0.00825 0.00829 -1.22112 D69 -1.50198 -0.00051 0.00000 0.00446 0.00449 -1.49749 D70 -1.48709 -0.00004 0.00000 0.02228 0.02247 -1.46462 D71 -1.85555 0.00059 0.00000 0.01664 0.01703 -1.83852 D72 0.70431 -0.00134 0.00000 -0.00271 -0.00282 0.70149 D73 0.71920 -0.00087 0.00000 0.01511 0.01516 0.73436 D74 0.35074 -0.00024 0.00000 0.00947 0.00972 0.36046 D75 2.72734 -0.00078 0.00000 -0.00151 -0.00159 2.72575 D76 2.74223 -0.00031 0.00000 0.01631 0.01640 2.75863 D77 2.37377 0.00032 0.00000 0.01068 0.01095 2.38472 Item Value Threshold Converged? Maximum Force 0.002215 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.125461 0.001800 NO RMS Displacement 0.025593 0.001200 NO Predicted change in Energy=-2.275039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605637 -3.458100 -0.441454 2 6 0 -0.758797 -3.102034 -0.462660 3 1 0 1.113116 -4.014552 0.350023 4 1 0 -1.494561 -3.336636 0.310284 5 6 0 -0.868133 -1.843800 -1.249442 6 8 0 -1.785380 -1.103302 -1.565238 7 6 0 1.336800 -2.421192 -1.219343 8 8 0 2.506407 -2.228543 -1.510227 9 8 0 0.413701 -1.471235 -1.701724 10 6 0 -1.392336 -5.583708 -1.071828 11 6 0 -0.042278 -5.941165 -1.045911 12 1 0 -2.109918 -6.071266 -0.396403 13 1 0 0.315473 -6.713637 -0.350133 14 6 0 0.858148 -5.159543 -1.768639 15 6 0 0.431907 -4.539004 -3.054179 16 1 0 1.944414 -5.289745 -1.634687 17 1 0 1.072627 -3.644216 -3.283024 18 1 0 0.631613 -5.287669 -3.871319 19 6 0 -1.761789 -4.465093 -1.818197 20 6 0 -1.039846 -4.150833 -3.082903 21 1 0 -1.144115 -3.060076 -3.333027 22 1 0 -2.774704 -4.040446 -1.724808 23 1 0 -1.555035 -4.714799 -3.910551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410289 0.000000 3 H 1.092524 2.235442 0.000000 4 H 2.233987 1.092625 2.694648 0.000000 5 C 2.330410 1.487997 3.346013 2.248048 0.000000 6 O 3.539057 2.502894 4.532646 2.930860 1.220412 7 C 1.488251 2.329731 2.247608 3.345804 2.279477 8 O 2.503399 3.538635 2.931146 4.533197 3.406399 9 O 2.360668 2.359987 3.341752 3.342059 1.409418 10 C 2.984540 2.632710 3.280427 2.640079 3.780642 11 C 2.636432 2.985674 2.644883 3.275967 4.184718 12 H 3.768940 3.262860 3.895533 2.890722 4.487893 13 H 3.269718 3.769668 2.900261 3.887995 5.091659 14 C 2.172577 2.924626 2.421723 3.630448 3.774092 15 C 2.832820 3.193530 3.511081 4.059136 3.494468 16 H 2.563406 3.669752 2.501249 4.407278 4.464681 17 H 2.885696 3.406249 3.652098 4.426841 3.338189 18 H 3.887412 4.281261 4.435358 5.080645 4.580798 19 C 2.917904 2.168272 3.628946 2.423893 2.827240 20 C 3.188220 2.836308 4.054479 3.519006 2.951858 21 H 3.403123 2.896418 4.423909 3.670561 2.428337 22 H 3.662353 2.556856 4.406896 2.505137 2.947243 23 H 4.275796 3.888825 5.075615 4.440545 3.974415 6 7 8 9 10 6 O 0.000000 7 C 3.406536 0.000000 8 O 4.437187 1.220535 0.000000 9 O 2.233822 1.409689 2.233742 0.000000 10 C 4.524597 4.179887 5.162317 4.535523 0.000000 11 C 5.168464 3.784461 4.527134 4.540736 1.396820 12 H 5.113919 5.087253 6.108811 5.406737 1.099471 13 H 6.112767 4.497079 5.124654 5.414723 2.171220 14 C 4.845896 2.833620 3.372580 3.715593 2.393771 15 C 4.351707 2.944585 3.467790 3.352711 2.889461 16 H 5.607361 2.961470 3.114849 4.114438 3.396634 17 H 4.192284 2.413370 2.683778 2.767046 3.837585 18 H 5.354325 3.968243 4.295097 4.395429 3.467154 19 C 3.371377 3.759976 4.828509 3.702636 1.394583 20 C 3.485194 3.480368 4.329482 3.346745 2.494354 21 H 2.713902 3.321260 4.164175 2.759050 3.397551 22 H 3.103392 4.447690 5.587411 4.094789 2.172321 23 H 4.312362 4.567925 5.332760 4.390392 2.973184 11 12 13 14 15 11 C 0.000000 12 H 2.171157 0.000000 13 H 1.099457 2.509442 0.000000 14 C 1.394286 3.394655 2.172985 0.000000 15 C 2.494804 3.984028 3.471952 1.489753 0.000000 16 H 2.172084 4.310653 2.516147 1.102211 2.205958 17 H 3.394651 4.934749 4.312363 2.153040 1.124071 18 H 2.977266 4.495004 3.812096 2.118726 1.126099 19 C 2.394146 2.173128 3.395023 2.710865 2.519012 20 C 2.889596 3.471369 3.984079 2.519359 1.522353 21 H 3.840002 4.315531 4.937262 3.296078 2.179181 22 H 3.397026 2.516114 4.311017 3.801567 3.506871 23 H 3.463895 3.807511 4.491184 3.257152 2.170764 16 17 18 19 20 16 H 0.000000 17 H 2.486925 0.000000 18 H 2.593448 1.800422 0.000000 19 C 3.801272 3.294461 3.258883 0.000000 20 C 3.507173 2.181570 2.169740 1.489780 0.000000 21 H 4.170707 2.292960 2.899162 2.156457 1.123915 22 H 4.882514 4.169771 4.214982 1.102289 2.205979 23 H 4.213818 2.905949 2.260785 2.117321 1.126267 21 22 23 21 H 0.000000 22 H 2.491248 0.000000 23 H 1.800138 2.592261 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 0.288694 0.701118 -1.101047 2 6 0 0.296635 -0.709139 -1.095739 3 1 0 -0.071564 1.339425 -1.911224 4 1 0 -0.058838 -1.355177 -1.902028 5 6 0 1.433617 -1.134795 -0.235375 6 8 0 1.903280 -2.210042 0.100281 7 6 0 1.418580 1.144629 -0.239917 8 8 0 1.872439 2.227034 0.094922 9 8 0 2.078152 0.010073 0.274835 10 6 0 -2.299823 -0.717655 -0.660430 11 6 0 -2.312322 0.679069 -0.670926 12 1 0 -2.902020 -1.284782 -1.384697 13 1 0 -2.924684 1.224489 -1.403276 14 6 0 -1.384046 1.350244 0.123971 15 6 0 -0.975125 0.769077 1.433319 16 1 0 -1.234265 2.436527 0.012508 17 1 0 0.032077 1.166427 1.735302 18 1 0 -1.705104 1.137835 2.207430 19 6 0 -1.359000 -1.360434 0.143652 20 6 0 -0.962989 -0.753182 1.445137 21 1 0 0.049401 -1.126336 1.759792 22 1 0 -1.190725 -2.445658 0.048713 23 1 0 -1.690566 -1.122860 2.221312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200750 0.8799766 0.6749455 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 424.6522602890 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= 12.559238 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.382853 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275118 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.401D-02 DiagD=F ESCF= -1.411900 Diff=-0.137D+00 RMSDP= 0.302D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.373478 Diff= 0.384D-01 RMSDP= 0.128D-03. It= 6 PL= 0.693D-03 DiagD=F ESCF= -1.373876 Diff=-0.397D-03 RMSDP= 0.134D-03. It= 7 PL= 0.117D-03 DiagD=F ESCF= -1.374141 Diff=-0.266D-03 RMSDP= 0.220D-04. It= 8 PL= 0.661D-04 DiagD=F ESCF= -1.374028 Diff= 0.113D-03 RMSDP= 0.161D-04. It= 9 PL= 0.465D-04 DiagD=F ESCF= -1.374032 Diff=-0.413D-05 RMSDP= 0.304D-04. It= 10 PL= 0.131D-04 DiagD=F ESCF= -1.374042 Diff=-0.959D-05 RMSDP= 0.460D-05. It= 11 PL= 0.115D-04 DiagD=F ESCF= -1.374037 Diff= 0.473D-05 RMSDP= 0.347D-05. 3-point extrapolation. It= 12 PL= 0.809D-05 DiagD=F ESCF= -1.374037 Diff=-0.189D-06 RMSDP= 0.864D-05. It= 13 PL= 0.307D-04 DiagD=F ESCF= -1.374037 Diff=-0.911D-07 RMSDP= 0.404D-05. It= 14 PL= 0.878D-05 DiagD=F ESCF= -1.374037 Diff= 0.181D-06 RMSDP= 0.306D-05. It= 15 PL= 0.669D-05 DiagD=F ESCF= -1.374037 Diff=-0.146D-06 RMSDP= 0.914D-05. It= 16 PL= 0.124D-05 DiagD=F ESCF= -1.374038 Diff=-0.752D-06 RMSDP= 0.145D-06. It= 17 PL= 0.890D-06 DiagD=F ESCF= -1.374037 Diff= 0.554D-06 RMSDP= 0.109D-06. It= 18 PL= 0.532D-06 DiagD=F ESCF= -1.374037 Diff=-0.195D-09 RMSDP= 0.158D-06. It= 19 PL= 0.184D-06 DiagD=F ESCF= -1.374037 Diff=-0.302D-09 RMSDP= 0.373D-07. Energy= -0.050495935535 NIter= 20. Dipole moment= -2.076534 -0.012390 -0.698495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118502 0.000197107 -0.000169308 2 6 0.000229016 -0.000336659 0.000174366 3 1 -0.000115670 0.000010944 0.000058378 4 1 -0.000034503 0.000041204 -0.000014428 5 6 0.000026928 -0.000122821 -0.000070105 6 8 -0.000133774 0.000040811 -0.000140000 7 6 0.000076234 -0.000059267 0.000075398 8 8 -0.000029066 -0.000004946 0.000013516 9 8 0.000100419 0.000030750 -0.000054985 10 6 0.000078891 -0.000032858 -0.000044587 11 6 -0.000142577 0.000036468 -0.000117681 12 1 -0.000004933 0.000011779 -0.000006177 13 1 0.000004021 0.000022427 0.000018895 14 6 -0.000125230 0.000095349 -0.000025835 15 6 -0.000057567 -0.000086848 0.000079061 16 1 -0.000004432 0.000031679 0.000024656 17 1 -0.000194495 0.000049383 -0.000137585 18 1 0.000064394 -0.000043117 0.000018366 19 6 -0.000139630 0.000116968 0.000044472 20 6 0.000338729 -0.000052503 -0.000029020 21 1 -0.000112778 0.000079976 0.000329973 22 1 -0.000016156 -0.000035514 -0.000023908 23 1 0.000073677 0.000009687 -0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338729 RMS 0.000109840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205063 RMS 0.000061764 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.22405 0.00050 0.00172 0.00422 0.00713 Eigenvalues --- 0.00813 0.01205 0.01429 0.01472 0.01683 Eigenvalues --- 0.01947 0.02233 0.02576 0.02652 0.02857 Eigenvalues --- 0.02886 0.03208 0.03286 0.03600 0.03791 Eigenvalues --- 0.03972 0.04329 0.04397 0.05131 0.05916 Eigenvalues --- 0.06846 0.07402 0.08362 0.09508 0.10393 Eigenvalues --- 0.10939 0.11097 0.11223 0.12424 0.14062 Eigenvalues --- 0.14288 0.16517 0.16829 0.20410 0.24246 Eigenvalues --- 0.27636 0.28911 0.29459 0.29803 0.31824 Eigenvalues --- 0.33799 0.34253 0.34731 0.35741 0.36073 Eigenvalues --- 0.36255 0.36503 0.37415 0.39409 0.42102 Eigenvalues --- 0.44662 0.48834 0.53884 0.69331 0.72595 Eigenvalues --- 0.80254 0.97822 1.067271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16114 -0.01013 -0.01376 -0.00581 -0.04709 R6 R7 R8 R9 R10 1 0.23175 0.02292 0.01251 0.06793 -0.04494 R11 R12 R13 R14 R15 1 -0.00684 0.01284 0.15021 0.00434 0.17527 R16 R17 R18 R19 R20 1 -0.00003 -0.14599 -0.00119 -0.14752 -0.02256 R21 R22 R23 R24 R25 1 -0.00612 0.03662 -0.00375 0.01531 -0.00921 R26 R27 R28 A1 A2 1 -0.00063 0.06275 -0.00544 0.05595 0.02583 A3 A4 A5 A6 A7 1 0.00811 0.03118 0.04242 0.02401 -0.00864 A8 A9 A10 A11 A12 1 -0.08689 -0.00752 -0.02622 0.03371 -0.02397 A13 A14 A15 A16 A17 1 0.00109 -0.03077 0.11466 0.02963 -0.03827 A18 A19 A20 A21 A22 1 -0.01001 -0.03462 0.01931 0.02086 -0.03426 A23 A24 A25 A26 A27 1 0.01042 0.03128 0.04509 0.01260 0.00331 A28 A29 A30 A31 A32 1 0.05619 -0.06122 0.03592 0.01669 -0.04754 A33 A34 A35 A36 A37 1 -0.00189 0.22187 0.17912 0.05615 0.01020 A38 A39 A40 A41 A42 1 -0.00300 0.00417 -0.01970 0.00144 0.08592 A43 A44 A45 A46 A47 1 -0.06062 -0.01440 -0.02745 0.26379 0.22735 A48 D1 D2 D3 D4 1 0.20751 0.02217 0.14986 0.10617 -0.15907 D5 D6 D7 D8 D9 1 -0.03138 -0.07507 0.04301 0.06909 0.07114 D10 D11 D12 D13 D14 1 -0.14192 -0.11584 -0.11379 -0.00873 -0.01614 D15 D16 D17 D18 D19 1 0.12315 0.11575 -0.05670 -0.00728 -0.02142 D20 D21 D22 D23 D24 1 0.02800 0.05983 0.05389 -0.02220 -0.00838 D25 D26 D27 D28 D29 1 -0.07938 -0.05876 0.02908 -0.07353 -0.04023 D30 D31 D32 D33 D34 1 0.01550 -0.03737 0.05445 0.00159 -0.16041 D35 D36 D37 D38 D39 1 0.01592 -0.12690 0.04944 0.15812 -0.01480 D40 D41 D42 D43 D44 1 0.11162 -0.06130 -0.13257 -0.11749 -0.13987 D45 D46 D47 D48 D49 1 0.03415 0.04923 0.02685 -0.14308 -0.05982 D50 D51 D52 D53 D54 1 -0.10844 -0.02518 -0.09070 -0.00745 -0.01317 D55 D56 D57 D58 D59 1 0.08765 0.05997 -0.07682 0.02400 -0.00368 D60 D61 D62 D63 D64 1 -0.06889 0.03193 0.00425 0.16034 0.11665 D65 D66 D67 D68 D69 1 0.12294 -0.01030 -0.05400 -0.04770 0.05957 D70 D71 D72 D73 D74 1 0.04423 -0.03311 0.11246 0.09712 0.01978 D75 D76 D77 1 0.07634 0.06099 -0.01635 RFO step: Lambda0=1.725967205D-08 Lambda=-6.81257800D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.02392409 RMS(Int)= 0.00063054 Iteration 2 RMS(Cart)= 0.00061947 RMS(Int)= 0.00027590 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00027590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.00011 0.00000 -0.00154 -0.00148 2.66358 R2 2.06457 -0.00002 0.00000 0.00023 0.00023 2.06480 R3 2.81239 -0.00009 0.00000 -0.00182 -0.00170 2.81069 R4 2.06476 0.00000 0.00000 -0.00061 -0.00061 2.06415 R5 2.81191 0.00012 0.00000 0.00185 0.00176 2.81367 R6 5.47344 0.00004 0.00000 -0.03206 -0.03208 5.44135 R7 2.30625 0.00018 0.00000 0.00098 0.00141 2.30766 R8 2.66341 0.00011 0.00000 0.00223 0.00246 2.66588 R9 4.58889 -0.00013 0.00000 -0.07193 -0.07201 4.51688 R10 5.12853 -0.00010 0.00000 -0.15883 -0.15890 4.96964 R11 2.30648 -0.00008 0.00000 -0.00063 -0.00006 2.30641 R12 2.66393 -0.00001 0.00000 -0.00028 0.00003 2.66396 R13 4.56061 -0.00001 0.00000 0.01065 0.01051 4.57112 R14 5.07161 0.00005 0.00000 0.08752 0.08736 5.15896 R15 2.63961 -0.00013 0.00000 -0.00128 -0.00128 2.63832 R16 2.07770 -0.00001 0.00000 -0.00006 -0.00006 2.07764 R17 2.63538 -0.00010 0.00000 -0.00160 -0.00159 2.63379 R18 2.07767 0.00000 0.00000 0.00023 0.00023 2.07790 R19 2.63482 -0.00001 0.00000 0.00090 0.00089 2.63571 R20 2.81523 -0.00011 0.00000 -0.00060 -0.00060 2.81463 R21 2.08288 -0.00001 0.00000 0.00030 0.00030 2.08317 R22 2.12419 0.00000 0.00000 -0.00037 -0.00054 2.12365 R23 2.12802 0.00003 0.00000 0.00060 0.00060 2.12862 R24 2.87683 -0.00021 0.00000 -0.00369 -0.00408 2.87275 R25 2.81528 -0.00002 0.00000 0.00054 0.00054 2.81581 R26 2.08302 0.00000 0.00000 -0.00069 -0.00069 2.08233 R27 2.12389 -0.00013 0.00000 0.00058 0.00048 2.12437 R28 2.12834 -0.00004 0.00000 -0.00096 -0.00096 2.12737 A1 2.20047 -0.00013 0.00000 -0.00944 -0.00938 2.19109 A2 1.86664 0.00007 0.00000 0.00388 0.00377 1.87041 A3 2.10055 0.00006 0.00000 0.00606 0.00614 2.10669 A4 2.19771 0.00005 0.00000 0.00664 0.00684 2.20455 A5 1.86767 -0.00002 0.00000 -0.00276 -0.00248 1.86519 A6 1.71860 -0.00001 0.00000 0.02929 0.02891 1.74751 A7 2.10149 -0.00002 0.00000 -0.00051 -0.00097 2.10052 A8 2.23266 0.00000 0.00000 -0.02944 -0.02922 2.20344 A9 2.35338 0.00003 0.00000 0.00117 0.00082 2.35421 A10 1.90326 -0.00004 0.00000 0.00045 0.00014 1.90340 A11 2.02653 0.00001 0.00000 -0.00159 -0.00096 2.02558 A12 1.53121 -0.00003 0.00000 0.03891 0.03857 1.56978 A13 2.35369 0.00001 0.00000 0.00106 0.00076 2.35445 A14 1.90356 0.00002 0.00000 -0.00144 -0.00164 1.90192 A15 1.61090 -0.00004 0.00000 0.00247 0.00229 1.61319 A16 2.02593 -0.00003 0.00000 0.00038 0.00088 2.02681 A17 1.54801 -0.00002 0.00000 -0.05336 -0.05356 1.49445 A18 1.88347 -0.00003 0.00000 -0.00012 0.00007 1.88355 A19 2.10126 0.00004 0.00000 0.00067 0.00070 2.10196 A20 2.06150 -0.00003 0.00000 -0.00090 -0.00100 2.06050 A21 2.10781 0.00000 0.00000 0.00031 0.00036 2.10817 A22 2.10138 -0.00003 0.00000 -0.00074 -0.00071 2.10067 A23 2.06134 0.00005 0.00000 0.00161 0.00149 2.06282 A24 2.10803 -0.00002 0.00000 -0.00170 -0.00164 2.10639 A25 2.08982 0.00000 0.00000 -0.00245 -0.00243 2.08738 A26 2.10277 0.00001 0.00000 -0.00050 -0.00046 2.10231 A27 2.02200 0.00000 0.00000 0.00059 0.00052 2.02252 A28 1.92215 0.00009 0.00000 0.01083 0.01107 1.93321 A29 1.87392 0.00003 0.00000 -0.00346 -0.00365 1.87026 A30 1.98133 -0.00010 0.00000 -0.00129 -0.00131 1.98002 A31 1.85501 -0.00004 0.00000 -0.00118 -0.00093 1.85408 A32 1.92223 -0.00002 0.00000 -0.01114 -0.01173 1.91050 A33 1.90422 0.00004 0.00000 0.00647 0.00685 1.91106 A34 1.86681 -0.00001 0.00000 -0.00213 -0.00242 1.86438 A35 2.20177 0.00001 0.00000 -0.02490 -0.02516 2.17661 A36 2.08881 -0.00009 0.00000 -0.00211 -0.00209 2.08672 A37 2.10262 0.00002 0.00000 0.00194 0.00197 2.10459 A38 2.02191 0.00005 0.00000 0.00168 0.00161 2.02352 A39 1.98088 0.00014 0.00000 0.00274 0.00271 1.98359 A40 1.91915 0.00006 0.00000 0.00763 0.00703 1.92617 A41 1.90542 -0.00005 0.00000 -0.00230 -0.00195 1.90347 A42 1.92697 -0.00018 0.00000 -0.01467 -0.01432 1.91265 A43 1.87186 -0.00003 0.00000 0.00371 0.00353 1.87539 A44 1.85458 0.00005 0.00000 0.00292 0.00306 1.85764 A45 0.92273 0.00007 0.00000 0.01715 0.01723 0.93996 A46 1.32127 -0.00002 0.00000 0.00899 0.00927 1.33054 A47 1.85938 0.00000 0.00000 0.01113 0.01082 1.87020 A48 2.18549 0.00001 0.00000 0.03632 0.03633 2.22182 D1 -0.00210 0.00004 0.00000 0.01388 0.01405 0.01195 D2 2.63448 0.00004 0.00000 0.01994 0.02007 2.65456 D3 -2.63857 -0.00002 0.00000 0.01132 0.01097 -2.62760 D4 -2.63977 0.00000 0.00000 0.01030 0.01042 -2.62936 D5 -0.00319 0.00000 0.00000 0.01637 0.01644 0.01325 D6 1.00694 -0.00006 0.00000 0.00774 0.00734 1.01428 D7 3.13098 0.00001 0.00000 -0.01542 -0.01532 3.11566 D8 -0.00764 0.00000 0.00000 -0.01529 -0.01534 -0.02299 D9 -1.56818 0.00004 0.00000 0.04040 0.04059 -1.52759 D10 0.45867 0.00004 0.00000 -0.01342 -0.01340 0.44526 D11 -2.67996 0.00003 0.00000 -0.01329 -0.01342 -2.69338 D12 2.04269 0.00006 0.00000 0.04241 0.04251 2.08520 D13 -3.12381 -0.00002 0.00000 -0.01982 -0.01996 3.13941 D14 0.01304 0.00000 0.00000 -0.01238 -0.01245 0.00060 D15 -0.45381 0.00001 0.00000 -0.01163 -0.01162 -0.46543 D16 2.68305 0.00003 0.00000 -0.00419 -0.00410 2.67895 D17 -2.24090 0.00001 0.00000 0.01331 0.01327 -2.22763 D18 1.25051 0.00012 0.00000 -0.02427 -0.02404 1.22646 D19 1.42059 -0.00007 0.00000 -0.00523 -0.00504 1.41555 D20 -1.37119 0.00004 0.00000 -0.04280 -0.04235 -1.41354 D21 -0.01781 0.00000 0.00000 0.00274 0.00280 -0.01501 D22 3.12004 0.00001 0.00000 0.00862 0.00873 3.12878 D23 -1.61570 -0.00004 0.00000 -0.02352 -0.02344 -1.63915 D24 1.84009 0.00006 0.00000 -0.04555 -0.04510 1.79498 D25 0.01581 0.00000 0.00000 0.00749 0.00746 0.02327 D26 -3.12344 0.00000 0.00000 0.00759 0.00744 -3.11600 D27 1.62117 -0.00005 0.00000 -0.00830 -0.00846 1.61271 D28 0.07903 0.00008 0.00000 -0.05229 -0.05263 0.02640 D29 -1.82393 0.00006 0.00000 -0.04898 -0.04948 -1.87341 D30 0.00036 -0.00004 0.00000 0.00050 0.00049 0.00085 D31 -2.97374 -0.00001 0.00000 0.00617 0.00630 -2.96744 D32 2.97326 -0.00005 0.00000 0.00108 0.00095 2.97421 D33 -0.00084 -0.00002 0.00000 0.00676 0.00676 0.00592 D34 0.60106 -0.00001 0.00000 -0.00281 -0.00262 0.59844 D35 -2.94948 -0.00004 0.00000 0.00177 0.00195 -2.94753 D36 -2.70988 -0.00001 0.00000 -0.00219 -0.00212 -2.71201 D37 0.02276 -0.00005 0.00000 0.00239 0.00244 0.02520 D38 -0.59841 -0.00004 0.00000 -0.00656 -0.00676 -0.60517 D39 2.94858 -0.00004 0.00000 -0.00003 -0.00022 2.94836 D40 2.71134 -0.00002 0.00000 -0.00096 -0.00103 2.71031 D41 -0.02485 -0.00002 0.00000 0.00557 0.00551 -0.01934 D42 2.73613 -0.00002 0.00000 -0.00680 -0.00721 2.72892 D43 -1.53447 0.00000 0.00000 -0.00449 -0.00460 -1.53906 D44 0.57165 0.00002 0.00000 0.00044 0.00066 0.57231 D45 -0.79276 -0.00001 0.00000 -0.01324 -0.01364 -0.80640 D46 1.21984 0.00000 0.00000 -0.01093 -0.01103 1.20881 D47 -2.95723 0.00002 0.00000 -0.00601 -0.00577 -2.96300 D48 -0.74770 0.00014 0.00000 0.04424 0.04453 -0.70317 D49 -0.37233 0.00009 0.00000 0.05331 0.05250 -0.31982 D50 -2.77220 0.00008 0.00000 0.04351 0.04376 -2.72843 D51 -2.39682 0.00003 0.00000 0.05258 0.05173 -2.34509 D52 1.45061 0.00007 0.00000 0.04236 0.04231 1.49292 D53 1.82599 0.00001 0.00000 0.05143 0.05028 1.87626 D54 0.00270 0.00000 0.00000 0.00331 0.00330 0.00600 D55 2.17076 -0.00008 0.00000 -0.00807 -0.00812 2.16264 D56 -2.08420 -0.00002 0.00000 -0.00156 -0.00156 -2.08577 D57 -2.16174 -0.00002 0.00000 -0.00139 -0.00124 -2.16298 D58 0.00632 -0.00011 0.00000 -0.01277 -0.01267 -0.00634 D59 2.03455 -0.00005 0.00000 -0.00626 -0.00611 2.02844 D60 2.09165 0.00001 0.00000 0.00260 0.00260 2.09425 D61 -2.02348 -0.00007 0.00000 -0.00878 -0.00882 -2.03230 D62 0.00475 -0.00001 0.00000 -0.00227 -0.00226 0.00249 D63 -0.57614 -0.00002 0.00000 -0.00328 -0.00349 -0.57963 D64 -2.73995 -0.00007 0.00000 -0.00400 -0.00366 -2.74362 D65 1.52979 -0.00002 0.00000 -0.00192 -0.00181 1.52799 D66 2.95614 0.00002 0.00000 -0.00777 -0.00798 2.94815 D67 0.79232 -0.00003 0.00000 -0.00850 -0.00816 0.78416 D68 -1.22112 0.00002 0.00000 -0.00641 -0.00630 -1.22742 D69 -1.49749 0.00008 0.00000 0.01618 0.01634 -1.48115 D70 -1.46462 0.00003 0.00000 0.04101 0.04124 -1.42338 D71 -1.83852 -0.00004 0.00000 0.03902 0.03997 -1.79856 D72 0.70149 0.00018 0.00000 0.01468 0.01458 0.71607 D73 0.73436 0.00013 0.00000 0.03951 0.03947 0.77383 D74 0.36046 0.00006 0.00000 0.03752 0.03820 0.39866 D75 2.72575 0.00008 0.00000 0.01326 0.01320 2.73895 D76 2.75863 0.00003 0.00000 0.03810 0.03809 2.79672 D77 2.38472 -0.00004 0.00000 0.03611 0.03682 2.42154 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.126139 0.001800 NO RMS Displacement 0.023901 0.001200 NO Predicted change in Energy=-3.816961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609968 -3.461483 -0.428881 2 6 0 -0.751735 -3.099569 -0.467431 3 1 0 1.095802 -4.021614 0.373673 4 1 0 -1.500843 -3.317513 0.297069 5 6 0 -0.845098 -1.854740 -1.278971 6 8 0 -1.756353 -1.122468 -1.631988 7 6 0 1.359501 -2.433089 -1.198830 8 8 0 2.535647 -2.242204 -1.463157 9 8 0 0.446669 -1.489844 -1.712931 10 6 0 -1.390865 -5.593234 -1.070231 11 6 0 -0.037758 -5.936757 -1.052828 12 1 0 -2.100246 -6.089726 -0.392705 13 1 0 0.330939 -6.708145 -0.361385 14 6 0 0.853563 -5.140230 -1.771464 15 6 0 0.417299 -4.520840 -3.053827 16 1 0 1.941450 -5.261931 -1.641444 17 1 0 1.033744 -3.610508 -3.286605 18 1 0 0.632411 -5.264425 -3.872130 19 6 0 -1.774360 -4.476993 -1.811477 20 6 0 -1.057620 -4.153341 -3.077110 21 1 0 -1.185062 -3.061793 -3.313828 22 1 0 -2.789332 -4.059639 -1.712069 23 1 0 -1.564766 -4.720511 -3.906839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409505 0.000000 3 H 1.092645 2.229577 0.000000 4 H 2.236795 1.092301 2.691503 0.000000 5 C 2.328411 1.488930 3.345694 2.248024 0.000000 6 O 3.538069 2.504871 4.534590 2.933389 1.221159 7 C 1.487352 2.331621 2.250715 3.346862 2.280606 8 O 2.502920 3.540258 2.934859 4.532983 3.407857 9 O 2.358562 2.361919 3.344421 3.342646 1.410721 10 C 2.993163 2.643902 3.276943 2.657161 3.783883 11 C 2.633598 2.983637 2.643413 3.289875 4.167230 12 H 3.775477 3.281022 3.883187 2.918944 4.505105 13 H 3.259329 3.768986 2.888386 3.909651 5.077457 14 C 2.163344 2.905474 2.431376 3.625513 3.731279 15 C 2.837199 3.174287 3.529496 4.044226 3.442651 16 H 2.546520 3.647926 2.512807 4.403177 4.416468 17 H 2.892816 3.375906 3.683815 4.399170 3.262417 18 H 3.886781 4.265494 4.448162 5.071829 4.531385 19 C 2.937321 2.179339 3.635942 2.421811 2.832543 20 C 3.205095 2.830976 4.069702 3.504302 2.926095 21 H 3.421229 2.879440 4.440862 3.633688 2.390229 22 H 3.682336 2.573453 4.409765 2.499518 2.971397 23 H 4.290782 3.888188 5.088208 4.432305 3.954271 6 7 8 9 10 6 O 0.000000 7 C 3.407917 0.000000 8 O 4.438871 1.220502 0.000000 9 O 2.234910 1.409706 2.234337 0.000000 10 C 4.520719 4.191368 5.176996 4.541741 0.000000 11 C 5.144548 3.774830 4.521118 4.521664 1.396141 12 H 5.131056 5.098105 6.118888 5.421134 1.099439 13 H 6.096803 4.476088 5.100909 5.391729 2.170276 14 C 4.793071 2.812916 3.364969 3.673460 2.394660 15 C 4.277303 2.947450 3.494254 3.314484 2.890353 16 H 5.550585 2.921801 3.082792 4.058093 3.397112 17 H 4.088122 2.418933 2.730006 2.705240 3.836958 18 H 5.280174 3.961269 4.308048 4.352482 3.471656 19 C 3.359372 3.791301 4.867419 3.723673 1.393739 20 C 3.429693 3.511364 4.378225 3.349341 2.492370 21 H 2.629818 3.367979 4.235609 2.774246 3.388846 22 H 3.114552 4.485743 5.632089 4.132258 2.172459 23 H 4.261170 4.595318 5.378380 4.392757 2.972917 11 12 13 14 15 11 C 0.000000 12 H 2.170949 0.000000 13 H 1.099578 2.508801 0.000000 14 C 1.394756 3.395218 2.172514 0.000000 15 C 2.493169 3.985098 3.470015 1.489438 0.000000 16 H 2.172355 4.310441 2.514723 1.102368 2.206146 17 H 3.398428 4.933870 4.318125 2.160595 1.123785 18 H 2.974831 4.500548 3.807958 2.115923 1.126415 19 C 2.392122 2.172562 3.393095 2.710621 2.519668 20 C 2.884165 3.470257 3.978729 2.516204 1.520192 21 H 3.833255 4.305682 4.930625 3.294659 2.182654 22 H 3.395486 2.517302 4.309874 3.800248 3.506494 23 H 3.457801 3.809282 4.484934 3.253353 2.167044 16 17 18 19 20 16 H 0.000000 17 H 2.501537 0.000000 18 H 2.586417 1.799819 0.000000 19 C 3.801616 3.288198 3.264795 0.000000 20 C 3.504930 2.170797 2.173193 1.490065 0.000000 21 H 4.172835 2.285810 2.909724 2.146421 1.124168 22 H 4.881679 4.158941 4.222048 1.101922 2.207021 23 H 4.209359 2.892930 2.263765 2.119852 1.125757 21 22 23 21 H 0.000000 22 H 2.476896 0.000000 23 H 1.801994 2.598717 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 -0.312358 -0.721921 -1.094190 2 6 0 -0.272174 0.686841 -1.116086 3 1 0 0.034922 -1.379731 -1.894537 4 1 0 0.098383 1.310756 -1.932505 5 6 0 -1.384986 1.164299 -0.249716 6 8 0 -1.806069 2.260134 0.086533 7 6 0 -1.458454 -1.115051 -0.231562 8 8 0 -1.955878 -2.176149 0.109417 9 8 0 -2.070634 0.049026 0.275817 10 6 0 2.334016 0.612968 -0.677299 11 6 0 2.280019 -0.781452 -0.633889 12 1 0 2.965613 1.123024 -1.418714 13 1 0 2.869736 -1.382734 -1.340829 14 6 0 1.312557 -1.378551 0.174094 15 6 0 0.925561 -0.731642 1.458683 16 1 0 1.113772 -2.460386 0.101075 17 1 0 -0.104676 -1.053000 1.772103 18 1 0 1.629501 -1.115990 2.249604 19 6 0 1.421593 1.328744 0.095785 20 6 0 0.991350 0.786507 1.415317 21 1 0 -0.002253 1.229339 1.698877 22 1 0 1.301990 2.415597 -0.040880 23 1 0 1.730903 1.144575 2.184848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203584 0.8832168 0.6768125 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 424.9665193714 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= 0.970D+00 DiagD=T ESCF= 228.481227 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 47.036940 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.559D-01 DiagD=T ESCF= 8.001878 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.337D-01 DiagD=F ESCF= -3.278429 Diff=-0.113D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.196368 Diff= 0.208D+01 RMSDP= 0.247D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.315808 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.374D-02 DiagD=F ESCF= -1.455367 Diff=-0.140D+00 RMSDP= 0.295D-03. It= 8 PL= 0.142D-02 DiagD=F ESCF= -1.370246 Diff= 0.851D-01 RMSDP= 0.187D-03. It= 9 PL= 0.869D-03 DiagD=F ESCF= -1.370890 Diff=-0.644D-03 RMSDP= 0.239D-03. It= 10 PL= 0.200D-03 DiagD=F ESCF= -1.371573 Diff=-0.683D-03 RMSDP= 0.354D-04. It= 11 PL= 0.940D-04 DiagD=F ESCF= -1.371214 Diff= 0.359D-03 RMSDP= 0.219D-04. It= 12 PL= 0.702D-04 DiagD=F ESCF= -1.371221 Diff=-0.798D-05 RMSDP= 0.358D-04. It= 13 PL= 0.175D-04 DiagD=F ESCF= -1.371235 Diff=-0.139D-04 RMSDP= 0.630D-05. It= 14 PL= 0.112D-04 DiagD=F ESCF= -1.371229 Diff= 0.665D-05 RMSDP= 0.419D-05. It= 15 PL= 0.796D-05 DiagD=F ESCF= -1.371229 Diff=-0.269D-06 RMSDP= 0.826D-05. It= 16 PL= 0.163D-05 DiagD=F ESCF= -1.371230 Diff=-0.679D-06 RMSDP= 0.120D-05. It= 17 PL= 0.224D-05 DiagD=F ESCF= -1.371229 Diff= 0.365D-06 RMSDP= 0.749D-06. It= 18 PL= 0.146D-05 DiagD=F ESCF= -1.371229 Diff=-0.877D-08 RMSDP= 0.142D-05. It= 19 PL= 0.339D-06 DiagD=F ESCF= -1.371229 Diff=-0.206D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.439D-06 DiagD=F ESCF= -1.371229 Diff= 0.103D-07 RMSDP= 0.153D-06. It= 21 PL= 0.354D-06 DiagD=F ESCF= -1.371229 Diff= 0.768D-09 RMSDP= 0.711D-06. It= 22 PL= 0.250D-06 DiagD=F ESCF= -1.371229 Diff=-0.550D-08 RMSDP= 0.635D-07. Energy= -0.050392735346 NIter= 23. Dipole moment= 2.066820 -0.058203 -0.706214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988666 -0.001158639 0.000887994 2 6 -0.000807098 0.001821547 -0.001025175 3 1 0.000574413 -0.000009728 -0.000246245 4 1 0.000223750 -0.000233484 0.000096968 5 6 -0.000324870 0.000656321 0.000027203 6 8 0.001137029 -0.000603690 0.000620915 7 6 -0.000256482 0.000370994 -0.000480386 8 8 -0.000211240 -0.000121197 -0.000006461 9 8 -0.000625736 -0.000018429 0.000423835 10 6 -0.000641440 0.000396413 0.000229105 11 6 0.001081779 -0.000239458 0.000572685 12 1 0.000013809 -0.000066662 0.000037932 13 1 0.000004033 -0.000089997 -0.000070861 14 6 0.000863738 -0.000506420 0.000228461 15 6 0.000475214 0.000486493 -0.000316948 16 1 0.000035022 -0.000175263 -0.000158798 17 1 0.001040940 -0.000232565 0.000515566 18 1 -0.000441143 0.000141119 -0.000022931 19 6 0.000707018 -0.000739381 -0.000431014 20 6 -0.002154193 0.000244713 0.000266924 21 1 0.000578985 -0.000125094 -0.001167351 22 1 0.000075249 0.000173872 0.000116460 23 1 -0.000360108 0.000028535 -0.000097878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154193 RMS 0.000609998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001319104 RMS 0.000354926 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.22340 0.00111 0.00201 0.00267 0.00602 Eigenvalues --- 0.00821 0.01162 0.01418 0.01477 0.01639 Eigenvalues --- 0.01912 0.02244 0.02587 0.02634 0.02850 Eigenvalues --- 0.02880 0.03204 0.03285 0.03594 0.03772 Eigenvalues --- 0.03978 0.04380 0.04430 0.05114 0.05947 Eigenvalues --- 0.06942 0.07463 0.08598 0.09508 0.10395 Eigenvalues --- 0.10943 0.11100 0.11219 0.12368 0.14247 Eigenvalues --- 0.14281 0.16567 0.16946 0.20494 0.24265 Eigenvalues --- 0.27681 0.28894 0.29502 0.29892 0.31832 Eigenvalues --- 0.33818 0.34297 0.34747 0.35752 0.36098 Eigenvalues --- 0.36265 0.36503 0.37425 0.39431 0.42113 Eigenvalues --- 0.44690 0.48835 0.54045 0.69334 0.72611 Eigenvalues --- 0.80468 0.97906 1.066411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16147 -0.01009 -0.01370 -0.00606 -0.04697 R6 R7 R8 R9 R10 1 0.22736 0.02166 0.01112 0.05934 -0.05327 R11 R12 R13 R14 R15 1 -0.00703 0.01348 0.14781 -0.00119 0.17586 R16 R17 R18 R19 R20 1 -0.00001 -0.14723 -0.00118 -0.14804 -0.02293 R21 R22 R23 R24 R25 1 -0.00607 0.03815 -0.00381 0.01688 -0.00956 R26 R27 R28 A1 A2 1 -0.00068 0.06033 -0.00550 0.05320 0.02552 A3 A4 A5 A6 A7 1 0.01103 0.03256 0.04262 0.02242 -0.01073 A8 A9 A10 A11 A12 1 -0.08560 -0.00740 -0.02572 0.03314 -0.02797 A13 A14 A15 A16 A17 1 0.00111 -0.02981 0.11301 0.02865 -0.03476 A18 A19 A20 A21 A22 1 -0.01057 -0.03468 0.01924 0.02097 -0.03436 A23 A24 A25 A26 A27 1 0.01113 0.03087 0.04518 0.01255 0.00410 A28 A29 A30 A31 A32 1 0.05514 -0.06129 0.03513 0.01699 -0.04589 A33 A34 A35 A36 A37 1 -0.00149 0.22107 0.17723 0.05647 0.01013 A38 A39 A40 A41 A42 1 -0.00338 0.00495 -0.02015 0.00126 0.08327 A43 A44 A45 A46 A47 1 -0.05929 -0.01299 -0.02870 0.26516 0.22861 A48 D1 D2 D3 D4 1 0.21014 0.01982 0.14843 0.10347 -0.16182 D5 D6 D7 D8 D9 1 -0.03321 -0.07817 0.04630 0.07070 0.06944 D10 D11 D12 D13 D14 1 -0.13901 -0.11460 -0.11587 -0.00616 -0.01403 D15 D16 D17 D18 D19 1 0.12680 0.11893 -0.05749 -0.00741 -0.02148 D20 D21 D22 D23 D24 1 0.02861 0.05833 0.05217 -0.02355 -0.01175 D25 D26 D27 D28 D29 1 -0.07974 -0.06045 0.03022 -0.08019 -0.04214 D30 D31 D32 D33 D34 1 0.01531 -0.03728 0.05415 0.00156 -0.16076 D35 D36 D37 D38 D39 1 0.01717 -0.12738 0.05056 0.15778 -0.01427 D40 D41 D42 D43 D44 1 0.11176 -0.06029 -0.13022 -0.11593 -0.13837 D45 D46 D47 D48 D49 1 0.03559 0.04988 0.02745 -0.14121 -0.05988 D50 D51 D52 D53 D54 1 -0.10628 -0.02496 -0.09015 -0.00883 -0.01501 D55 D56 D57 D58 D59 1 0.08271 0.05621 -0.07742 0.02030 -0.00620 D60 D61 D62 D63 D64 1 -0.07099 0.02674 0.00023 0.16215 0.12101 D65 D66 D67 D68 D69 1 0.12553 -0.01000 -0.05115 -0.04662 0.06137 D70 D71 D72 D73 D74 1 0.04652 -0.03526 0.11303 0.09818 0.01640 D75 D76 D77 1 0.07814 0.06330 -0.01849 RFO step: Lambda0=6.491923537D-07 Lambda=-2.18903223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01519788 RMS(Int)= 0.00025044 Iteration 2 RMS(Cart)= 0.00026855 RMS(Int)= 0.00011828 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66358 0.00021 0.00000 0.00093 0.00097 2.66455 R2 2.06480 0.00008 0.00000 -0.00008 -0.00008 2.06472 R3 2.81069 0.00052 0.00000 0.00174 0.00180 2.81249 R4 2.06415 -0.00004 0.00000 0.00042 0.00042 2.06457 R5 2.81367 -0.00061 0.00000 -0.00184 -0.00188 2.81179 R6 5.44135 -0.00034 0.00000 0.01452 0.01450 5.45586 R7 2.30766 -0.00132 0.00000 -0.00192 -0.00171 2.30595 R8 2.66588 -0.00073 0.00000 -0.00191 -0.00181 2.66407 R9 4.51688 0.00054 0.00000 0.04302 0.04300 4.55988 R10 4.96964 0.00022 0.00000 0.10343 0.10335 5.07298 R11 2.30641 0.00014 0.00000 -0.00019 0.00007 2.30648 R12 2.66396 0.00001 0.00000 -0.00056 -0.00041 2.66355 R13 4.57112 0.00010 0.00000 -0.01240 -0.01238 4.55874 R14 5.15896 -0.00039 0.00000 -0.07227 -0.07239 5.08658 R15 2.63832 0.00105 0.00000 0.00157 0.00157 2.63990 R16 2.07764 0.00004 0.00000 0.00010 0.00010 2.07774 R17 2.63379 0.00047 0.00000 0.00065 0.00066 2.63444 R18 2.07790 0.00002 0.00000 -0.00020 -0.00020 2.07770 R19 2.63571 -0.00002 0.00000 -0.00085 -0.00085 2.63486 R20 2.81463 0.00063 0.00000 0.00114 0.00114 2.81577 R21 2.08317 0.00004 0.00000 -0.00018 -0.00018 2.08299 R22 2.12365 -0.00009 0.00000 0.00056 0.00049 2.12414 R23 2.12862 -0.00016 0.00000 -0.00065 -0.00065 2.12797 R24 2.87275 0.00126 0.00000 0.00447 0.00429 2.87703 R25 2.81581 -0.00004 0.00000 -0.00114 -0.00115 2.81467 R26 2.08233 0.00001 0.00000 0.00058 0.00058 2.08291 R27 2.12437 0.00063 0.00000 -0.00009 -0.00016 2.12421 R28 2.12737 0.00022 0.00000 0.00076 0.00076 2.12814 A1 2.19109 0.00068 0.00000 0.00762 0.00763 2.19872 A2 1.87041 -0.00044 0.00000 -0.00302 -0.00307 1.86734 A3 2.10669 -0.00030 0.00000 -0.00571 -0.00566 2.10103 A4 2.20455 -0.00031 0.00000 -0.00605 -0.00597 2.19858 A5 1.86519 0.00019 0.00000 0.00193 0.00204 1.86723 A6 1.74751 0.00010 0.00000 -0.01840 -0.01855 1.72895 A7 2.10052 0.00009 0.00000 0.00189 0.00168 2.10220 A8 2.20344 -0.00001 0.00000 0.01946 0.01953 2.22297 A9 2.35421 -0.00010 0.00000 0.00002 -0.00012 2.35409 A10 1.90340 0.00024 0.00000 0.00018 0.00003 1.90343 A11 2.02558 -0.00014 0.00000 -0.00019 0.00009 2.02566 A12 1.56978 0.00021 0.00000 -0.02467 -0.02479 1.54499 A13 2.35445 -0.00013 0.00000 -0.00108 -0.00121 2.35324 A14 1.90192 -0.00007 0.00000 0.00138 0.00127 1.90319 A15 1.61319 0.00028 0.00000 0.00164 0.00154 1.61473 A16 2.02681 0.00020 0.00000 -0.00030 -0.00005 2.02676 A17 1.49445 0.00010 0.00000 0.03666 0.03661 1.53106 A18 1.88355 0.00007 0.00000 -0.00020 -0.00010 1.88345 A19 2.10196 -0.00020 0.00000 -0.00105 -0.00104 2.10092 A20 2.06050 0.00021 0.00000 0.00145 0.00141 2.06191 A21 2.10817 -0.00001 0.00000 -0.00034 -0.00032 2.10785 A22 2.10067 0.00020 0.00000 0.00068 0.00070 2.10137 A23 2.06282 -0.00028 0.00000 -0.00152 -0.00157 2.06125 A24 2.10639 0.00010 0.00000 0.00143 0.00145 2.10784 A25 2.08738 -0.00008 0.00000 0.00153 0.00153 2.08891 A26 2.10231 0.00002 0.00000 0.00062 0.00064 2.10295 A27 2.02252 0.00005 0.00000 -0.00099 -0.00101 2.02151 A28 1.93321 -0.00056 0.00000 -0.00913 -0.00905 1.92417 A29 1.87026 -0.00020 0.00000 0.00222 0.00215 1.87241 A30 1.98002 0.00062 0.00000 0.00182 0.00182 1.98184 A31 1.85408 0.00029 0.00000 0.00175 0.00186 1.85594 A32 1.91050 0.00010 0.00000 0.00974 0.00951 1.92001 A33 1.91106 -0.00027 0.00000 -0.00668 -0.00653 1.90453 A34 1.86438 -0.00010 0.00000 -0.00026 -0.00039 1.86400 A35 2.17661 -0.00028 0.00000 0.01504 0.01498 2.19159 A36 2.08672 0.00048 0.00000 0.00305 0.00305 2.08977 A37 2.10459 -0.00009 0.00000 -0.00199 -0.00197 2.10262 A38 2.02352 -0.00028 0.00000 -0.00137 -0.00139 2.02213 A39 1.98359 -0.00077 0.00000 -0.00303 -0.00305 1.98054 A40 1.92617 -0.00040 0.00000 -0.00567 -0.00592 1.92026 A41 1.90347 0.00028 0.00000 0.00172 0.00187 1.90534 A42 1.91265 0.00098 0.00000 0.01159 0.01174 1.92439 A43 1.87539 0.00018 0.00000 -0.00124 -0.00131 1.87408 A44 1.85764 -0.00022 0.00000 -0.00338 -0.00333 1.85430 A45 0.93996 -0.00038 0.00000 -0.01075 -0.01074 0.92922 A46 1.33054 0.00010 0.00000 -0.00493 -0.00481 1.32572 A47 1.87020 -0.00001 0.00000 -0.00504 -0.00517 1.86504 A48 2.22182 -0.00007 0.00000 -0.02152 -0.02151 2.20031 D1 0.01195 -0.00023 0.00000 -0.01353 -0.01346 -0.00150 D2 2.65456 -0.00021 0.00000 -0.01707 -0.01704 2.63751 D3 -2.62760 0.00012 0.00000 -0.01022 -0.01038 -2.63798 D4 -2.62936 0.00003 0.00000 -0.00904 -0.00896 -2.63832 D5 0.01325 0.00005 0.00000 -0.01258 -0.01255 0.00070 D6 1.01428 0.00037 0.00000 -0.00572 -0.00589 1.00839 D7 3.11566 -0.00008 0.00000 0.01438 0.01438 3.13004 D8 -0.02299 0.00001 0.00000 0.01291 0.01289 -0.01009 D9 -1.52759 -0.00019 0.00000 -0.02644 -0.02641 -1.55399 D10 0.44526 -0.00018 0.00000 0.01406 0.01404 0.45931 D11 -2.69338 -0.00009 0.00000 0.01260 0.01256 -2.68082 D12 2.08520 -0.00029 0.00000 -0.02676 -0.02674 2.05846 D13 3.13941 0.00008 0.00000 0.01451 0.01449 -3.12929 D14 0.00060 -0.00009 0.00000 0.00832 0.00831 0.00891 D15 -0.46543 -0.00004 0.00000 0.00850 0.00851 -0.45692 D16 2.67895 -0.00021 0.00000 0.00231 0.00233 2.68127 D17 -2.22763 -0.00007 0.00000 -0.00867 -0.00866 -2.23629 D18 1.22646 -0.00070 0.00000 0.01396 0.01405 1.24051 D19 1.41555 0.00040 0.00000 0.00491 0.00502 1.42057 D20 -1.41354 -0.00023 0.00000 0.02754 0.02773 -1.38581 D21 -0.01501 0.00009 0.00000 -0.00023 -0.00022 -0.01522 D22 3.12878 -0.00004 0.00000 -0.00512 -0.00509 3.12369 D23 -1.63915 0.00022 0.00000 0.01795 0.01797 -1.62118 D24 1.79498 -0.00028 0.00000 0.02798 0.02817 1.82316 D25 0.02327 -0.00006 0.00000 -0.00760 -0.00761 0.01566 D26 -3.11600 0.00001 0.00000 -0.00875 -0.00878 -3.12478 D27 1.61271 0.00027 0.00000 0.00659 0.00652 1.61923 D28 0.02640 -0.00052 0.00000 0.03390 0.03377 0.06017 D29 -1.87341 -0.00044 0.00000 0.03194 0.03163 -1.84178 D30 0.00085 0.00021 0.00000 -0.00065 -0.00065 0.00020 D31 -2.96744 0.00008 0.00000 -0.00458 -0.00453 -2.97198 D32 2.97421 0.00026 0.00000 -0.00030 -0.00035 2.97385 D33 0.00592 0.00013 0.00000 -0.00424 -0.00424 0.00168 D34 0.59844 0.00000 0.00000 0.00007 0.00015 0.59859 D35 -2.94753 0.00026 0.00000 -0.00111 -0.00104 -2.94857 D36 -2.71201 0.00003 0.00000 0.00035 0.00037 -2.71164 D37 0.02520 0.00029 0.00000 -0.00083 -0.00081 0.02439 D38 -0.60517 0.00028 0.00000 0.00542 0.00534 -0.59983 D39 2.94836 0.00028 0.00000 0.00244 0.00236 2.95072 D40 2.71031 0.00014 0.00000 0.00155 0.00152 2.71183 D41 -0.01934 0.00014 0.00000 -0.00144 -0.00146 -0.02080 D42 2.72892 0.00007 0.00000 0.00740 0.00723 2.73615 D43 -1.53906 0.00001 0.00000 0.00597 0.00593 -1.53314 D44 0.57231 -0.00009 0.00000 0.00025 0.00034 0.57265 D45 -0.80640 0.00007 0.00000 0.01059 0.01042 -0.79598 D46 1.20881 0.00001 0.00000 0.00915 0.00912 1.21793 D47 -2.96300 -0.00009 0.00000 0.00344 0.00353 -2.95947 D48 -0.70317 -0.00082 0.00000 -0.03124 -0.03108 -0.73425 D49 -0.31982 -0.00056 0.00000 -0.03420 -0.03453 -0.35435 D50 -2.72843 -0.00046 0.00000 -0.03020 -0.03007 -2.75850 D51 -2.34509 -0.00020 0.00000 -0.03316 -0.03351 -2.37860 D52 1.49292 -0.00035 0.00000 -0.02835 -0.02835 1.46457 D53 1.87626 -0.00010 0.00000 -0.03131 -0.03179 1.84447 D54 0.00600 -0.00006 0.00000 -0.00476 -0.00477 0.00123 D55 2.16264 0.00034 0.00000 0.00388 0.00387 2.16651 D56 -2.08577 0.00001 0.00000 -0.00244 -0.00244 -2.08820 D57 -2.16298 0.00015 0.00000 -0.00159 -0.00154 -2.16452 D58 -0.00634 0.00055 0.00000 0.00706 0.00710 0.00076 D59 2.02844 0.00023 0.00000 0.00074 0.00079 2.02923 D60 2.09425 -0.00010 0.00000 -0.00543 -0.00543 2.08882 D61 -2.03230 0.00030 0.00000 0.00322 0.00321 -2.02908 D62 0.00249 -0.00003 0.00000 -0.00310 -0.00310 -0.00061 D63 -0.57963 0.00020 0.00000 0.00564 0.00555 -0.57408 D64 -2.74362 0.00054 0.00000 0.00636 0.00650 -2.73711 D65 1.52799 0.00019 0.00000 0.00505 0.00508 1.53307 D66 2.94815 -0.00008 0.00000 0.00696 0.00687 2.95503 D67 0.78416 0.00026 0.00000 0.00769 0.00783 0.79199 D68 -1.22742 -0.00009 0.00000 0.00637 0.00641 -1.22101 D69 -1.48115 -0.00045 0.00000 -0.01156 -0.01149 -1.49264 D70 -1.42338 -0.00017 0.00000 -0.02715 -0.02707 -1.45044 D71 -1.79856 0.00030 0.00000 -0.02661 -0.02621 -1.82476 D72 0.71607 -0.00102 0.00000 -0.01117 -0.01121 0.70486 D73 0.77383 -0.00075 0.00000 -0.02676 -0.02679 0.74705 D74 0.39866 -0.00027 0.00000 -0.02621 -0.02593 0.37273 D75 2.73895 -0.00044 0.00000 -0.00864 -0.00867 2.73028 D76 2.79672 -0.00016 0.00000 -0.02423 -0.02425 2.77247 D77 2.42154 0.00031 0.00000 -0.02368 -0.02339 2.39815 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.080350 0.001800 NO RMS Displacement 0.015199 0.001200 NO Predicted change in Energy=-1.136817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602780 -3.460833 -0.436315 2 6 0 -0.759789 -3.099317 -0.465631 3 1 0 1.102304 -4.016977 0.360531 4 1 0 -1.500937 -3.327517 0.303932 5 6 0 -0.859814 -1.845535 -1.260602 6 8 0 -1.772224 -1.105010 -1.589468 7 6 0 1.343244 -2.429219 -1.212545 8 8 0 2.515615 -2.242753 -1.496250 9 8 0 0.426720 -1.478311 -1.704910 10 6 0 -1.389204 -5.587913 -1.070710 11 6 0 -0.037307 -5.939160 -1.047548 12 1 0 -2.103024 -6.079583 -0.394244 13 1 0 0.325306 -6.710458 -0.352960 14 6 0 0.858386 -5.151415 -1.769545 15 6 0 0.426644 -4.531534 -3.053903 16 1 0 1.945559 -5.278055 -1.639075 17 1 0 1.060567 -3.632347 -3.284299 18 1 0 0.628967 -5.279506 -3.870998 19 6 0 -1.765742 -4.471413 -1.815778 20 6 0 -1.047125 -4.150492 -3.080328 21 1 0 -1.158115 -3.058953 -3.324851 22 1 0 -2.780206 -4.051312 -1.719404 23 1 0 -1.559647 -4.712982 -3.910488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410018 0.000000 3 H 1.092604 2.234286 0.000000 4 H 2.234136 1.092521 2.693589 0.000000 5 C 2.329768 1.487936 3.345615 2.248350 0.000000 6 O 3.538405 2.503058 4.532655 2.932252 1.220255 7 C 1.488303 2.330164 2.248020 3.346044 2.279575 8 O 2.503221 3.538948 2.931374 4.533217 3.406880 9 O 2.360237 2.360355 3.341748 3.342285 1.409763 10 C 2.982437 2.637308 3.274737 2.647926 3.784403 11 C 2.631619 2.987526 2.641246 3.284720 4.180870 12 H 3.765767 3.269764 3.885634 2.902382 4.497033 13 H 3.262515 3.772329 2.892686 3.900123 5.088791 14 C 2.168156 2.920580 2.425627 3.632123 3.760329 15 C 2.833582 3.187165 3.518471 4.054661 3.476420 16 H 2.559684 3.666440 2.509944 4.411146 4.449219 17 H 2.889636 3.397456 3.665306 4.419234 3.312991 18 H 3.886554 4.275324 4.441155 5.077085 4.563200 19 C 2.921317 2.171977 3.628846 2.423178 2.832695 20 C 3.191962 2.832697 4.059234 3.512328 2.942671 21 H 3.406743 2.887115 4.428244 3.654821 2.412984 22 H 3.666003 2.561313 4.404678 2.500859 2.960381 23 H 4.279468 3.887252 5.080551 4.436698 3.966600 6 7 8 9 10 6 O 0.000000 7 C 3.406133 0.000000 8 O 4.437196 1.220537 0.000000 9 O 2.233392 1.409491 2.234142 0.000000 10 C 4.529044 4.178964 5.159340 4.537468 0.000000 11 C 5.164554 3.775292 4.514661 4.532837 1.396974 12 H 5.126828 5.086407 6.104712 5.411945 1.099493 13 H 6.111435 4.483758 5.105384 5.404943 2.171363 14 C 4.829693 2.820582 3.358780 3.698946 2.393860 15 C 4.326738 2.941170 3.468227 3.337956 2.888995 16 H 5.589157 2.942886 3.091669 4.092586 3.397013 17 H 4.157474 2.412382 2.691701 2.745197 3.837394 18 H 5.328932 3.962537 4.291938 4.379717 3.465507 19 C 3.374008 3.768321 4.837255 3.711851 1.394088 20 C 3.467477 3.487873 4.340724 3.347319 2.494346 21 H 2.684507 3.333946 4.184047 2.763031 3.395614 22 H 3.116666 4.459925 5.600571 4.111559 2.171827 23 H 4.295321 4.573974 5.342128 4.390139 2.976389 11 12 13 14 15 11 C 0.000000 12 H 2.171108 0.000000 13 H 1.099473 2.509282 0.000000 14 C 1.394306 3.394540 2.172902 0.000000 15 C 2.494417 3.983649 3.471752 1.490043 0.000000 16 H 2.172262 4.310809 2.516165 1.102272 2.205932 17 H 3.395551 4.934541 4.313713 2.154744 1.124046 18 H 2.975052 4.493519 3.810042 2.117816 1.126073 19 C 2.394148 2.172725 3.394944 2.711198 2.518556 20 C 2.889855 3.471508 3.984411 2.520114 1.522460 21 H 3.838999 4.313411 4.936209 3.296005 2.180223 22 H 3.396889 2.515653 4.310735 3.801591 3.506478 23 H 3.466620 3.811408 4.494325 3.259255 2.170717 16 17 18 19 20 16 H 0.000000 17 H 2.489644 0.000000 18 H 2.591312 1.801007 0.000000 19 C 3.802059 3.293722 3.257541 0.000000 20 C 3.507815 2.180010 2.170050 1.489459 0.000000 21 H 4.171217 2.291937 2.902206 2.154426 1.124085 22 H 4.883053 4.168449 4.214294 1.102229 2.205793 23 H 4.214866 2.902654 2.261093 2.118641 1.126161 21 22 23 21 H 0.000000 22 H 2.488657 0.000000 23 H 1.800003 2.593920 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 0.291086 0.705371 -1.100206 2 6 0 0.291421 -0.704646 -1.101819 3 1 0 -0.066250 1.348082 -1.908299 4 1 0 -0.066835 -1.345505 -1.910864 5 6 0 1.423635 -1.140008 -0.240132 6 8 0 1.884536 -2.218693 0.096073 7 6 0 1.423936 1.139565 -0.238132 8 8 0 1.883449 2.218501 0.100181 9 8 0 2.076070 -0.000589 0.273175 10 6 0 -2.309548 -0.688525 -0.665823 11 6 0 -2.303092 0.708412 -0.657883 12 1 0 -2.921174 -1.237510 -1.396174 13 1 0 -2.909554 1.271703 -1.381588 14 6 0 -1.362511 1.356292 0.141897 15 6 0 -0.958391 0.752050 1.442592 16 1 0 -1.199634 2.442212 0.045706 17 1 0 0.055360 1.129199 1.748443 18 1 0 -1.682197 1.121286 2.222214 19 6 0 -1.376855 -1.354830 0.127652 20 6 0 -0.967308 -0.770365 1.435000 21 1 0 0.041649 -1.162672 1.737768 22 1 0 -1.223214 -2.440701 0.017251 23 1 0 -1.694820 -1.139744 2.211225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200901 0.8818782 0.6760309 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 424.8244655957 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= 228.522692 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 47.056133 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.557D-01 DiagD=T ESCF= 8.006409 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.337D-01 DiagD=F ESCF= -3.280803 Diff=-0.113D+02 RMSDP= 0.584D-02. It= 5 PL= 0.130D-01 DiagD=F ESCF= -1.199117 Diff= 0.208D+01 RMSDP= 0.247D-02. It= 6 PL= 0.110D-01 DiagD=F ESCF= -1.318621 Diff=-0.120D+00 RMSDP= 0.337D-02. It= 7 PL= 0.376D-02 DiagD=F ESCF= -1.457909 Diff=-0.139D+00 RMSDP= 0.296D-03. It= 8 PL= 0.138D-02 DiagD=F ESCF= -1.373125 Diff= 0.848D-01 RMSDP= 0.188D-03. It= 9 PL= 0.866D-03 DiagD=F ESCF= -1.373774 Diff=-0.648D-03 RMSDP= 0.242D-03. It= 10 PL= 0.197D-03 DiagD=F ESCF= -1.374470 Diff=-0.697D-03 RMSDP= 0.363D-04. It= 11 PL= 0.926D-04 DiagD=F ESCF= -1.374105 Diff= 0.365D-03 RMSDP= 0.225D-04. It= 12 PL= 0.689D-04 DiagD=F ESCF= -1.374114 Diff=-0.840D-05 RMSDP= 0.370D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374128 Diff=-0.148D-04 RMSDP= 0.655D-05. It= 14 PL= 0.115D-04 DiagD=F ESCF= -1.374121 Diff= 0.705D-05 RMSDP= 0.436D-05. It= 15 PL= 0.793D-05 DiagD=F ESCF= -1.374122 Diff=-0.292D-06 RMSDP= 0.866D-05. It= 16 PL= 0.186D-05 DiagD=F ESCF= -1.374122 Diff=-0.744D-06 RMSDP= 0.124D-05. It= 17 PL= 0.224D-05 DiagD=F ESCF= -1.374122 Diff= 0.403D-06 RMSDP= 0.774D-06. It= 18 PL= 0.146D-05 DiagD=F ESCF= -1.374122 Diff=-0.923D-08 RMSDP= 0.147D-05. It= 19 PL= 0.360D-06 DiagD=F ESCF= -1.374122 Diff=-0.220D-07 RMSDP= 0.246D-06. 4-point extrapolation. It= 20 PL= 0.451D-06 DiagD=F ESCF= -1.374122 Diff= 0.109D-07 RMSDP= 0.158D-06. It= 21 PL= 0.351D-06 DiagD=F ESCF= -1.374122 Diff= 0.842D-09 RMSDP= 0.711D-06. It= 22 PL= 0.235D-06 DiagD=F ESCF= -1.374122 Diff=-0.565D-08 RMSDP= 0.601D-07. Energy= -0.050499044440 NIter= 23. Dipole moment= -2.072376 0.001320 -0.700393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320247 0.000234495 -0.000000838 2 6 -0.000056396 -0.000224542 0.000055925 3 1 -0.000027583 -0.000063595 -0.000040959 4 1 -0.000027747 0.000038106 -0.000012305 5 6 0.000299593 -0.000184872 0.000188793 6 8 -0.000454888 0.000314354 -0.000136134 7 6 0.000044449 0.000014861 0.000069127 8 8 -0.000057284 0.000064405 0.000029939 9 8 0.000103630 -0.000000320 -0.000030930 10 6 0.000190098 -0.000261127 0.000092825 11 6 -0.000325610 0.000009699 0.000074338 12 1 0.000000511 0.000009074 -0.000004896 13 1 -0.000018014 -0.000015750 -0.000015350 14 6 -0.000057686 0.000037339 -0.000230905 15 6 -0.000205709 -0.000051397 0.000028114 16 1 -0.000000569 0.000051676 0.000050594 17 1 -0.000012493 -0.000079553 -0.000052704 18 1 0.000055421 0.000024141 -0.000058988 19 6 -0.000151900 0.000197419 0.000011667 20 6 0.000380305 -0.000014513 -0.000076391 21 1 0.000011951 -0.000039017 -0.000001001 22 1 -0.000019538 -0.000005214 -0.000006839 23 1 0.000009212 -0.000055669 0.000066918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454888 RMS 0.000137658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000458956 RMS 0.000076285 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.22245 0.00025 0.00140 0.00434 0.00649 Eigenvalues --- 0.00817 0.01166 0.01413 0.01477 0.01648 Eigenvalues --- 0.01899 0.02229 0.02592 0.02643 0.02853 Eigenvalues --- 0.02876 0.03209 0.03277 0.03606 0.03768 Eigenvalues --- 0.03969 0.04370 0.04451 0.05113 0.05946 Eigenvalues --- 0.06997 0.07551 0.08772 0.09549 0.10394 Eigenvalues --- 0.10949 0.11102 0.11224 0.12425 0.14285 Eigenvalues --- 0.14369 0.16570 0.17063 0.20573 0.24284 Eigenvalues --- 0.27711 0.28914 0.29524 0.29948 0.31848 Eigenvalues --- 0.33821 0.34332 0.34760 0.35767 0.36122 Eigenvalues --- 0.36278 0.36504 0.37430 0.39438 0.42127 Eigenvalues --- 0.44740 0.48864 0.54240 0.69343 0.72642 Eigenvalues --- 0.80598 0.98084 1.068171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16263 -0.01011 -0.01353 -0.00614 -0.04658 R6 R7 R8 R9 R10 1 0.23020 0.02138 0.01241 0.06786 -0.04294 R11 R12 R13 R14 R15 1 -0.00725 0.01293 0.13963 -0.01115 0.17650 R16 R17 R18 R19 R20 1 -0.00003 -0.14780 -0.00116 -0.14889 -0.02320 R21 R22 R23 R24 R25 1 -0.00602 0.03696 -0.00386 0.01770 -0.00995 R26 R27 R28 A1 A2 1 -0.00069 0.06107 -0.00553 0.05248 0.02651 A3 A4 A5 A6 A7 1 0.01103 0.03263 0.04199 0.02473 -0.00937 A8 A9 A10 A11 A12 1 -0.08947 -0.00675 -0.02584 0.03256 -0.02424 A13 A14 A15 A16 A17 1 0.00247 -0.03086 0.11578 0.02836 -0.03782 A18 A19 A20 A21 A22 1 -0.01053 -0.03488 0.01931 0.02109 -0.03476 A23 A24 A25 A26 A27 1 0.01113 0.03110 0.04544 0.01249 0.00366 A28 A29 A30 A31 A32 1 0.05510 -0.06116 0.03491 0.01774 -0.04754 A33 A34 A35 A36 A37 1 -0.00067 0.22205 0.17837 0.05588 0.01026 A38 A39 A40 A41 A42 1 -0.00277 0.00497 -0.01930 0.00040 0.08278 A43 A44 A45 A46 A47 1 -0.05911 -0.01275 -0.02821 0.26423 0.22775 A48 D1 D2 D3 D4 1 0.20950 0.01930 0.14801 0.10536 -0.16269 D5 D6 D7 D8 D9 1 -0.03398 -0.07663 0.04767 0.07146 0.07272 D10 D11 D12 D13 D14 1 -0.13610 -0.11230 -0.11105 -0.00490 -0.01396 D15 D16 D17 D18 D19 1 0.12862 0.11955 -0.05464 -0.00922 -0.01861 D20 D21 D22 D23 D24 1 0.02681 0.05903 0.05182 -0.02204 -0.01274 D25 D26 D27 D28 D29 1 -0.08037 -0.06156 0.03003 -0.07945 -0.04420 D30 D31 D32 D33 D34 1 0.01490 -0.03755 0.05390 0.00145 -0.16132 D35 D36 D37 D38 D39 1 0.01683 -0.12778 0.05038 0.15859 -0.01439 D40 D41 D42 D43 D44 1 0.11262 -0.06037 -0.13475 -0.11910 -0.14056 D45 D46 D47 D48 D49 1 0.03186 0.04751 0.02606 -0.13787 -0.05311 D50 D51 D52 D53 D54 1 -0.10340 -0.01863 -0.08769 -0.00292 -0.01316 D55 D56 D57 D58 D59 1 0.08439 0.05831 -0.07454 0.02301 -0.00307 D60 D61 D62 D63 D64 1 -0.06860 0.02895 0.00286 0.16121 0.11906 D65 D66 D67 D68 D69 1 0.12395 -0.01115 -0.05331 -0.04841 0.06203 D70 D71 D72 D73 D74 1 0.04863 -0.02831 0.11389 0.10050 0.02356 D75 D76 D77 1 0.07891 0.06552 -0.01142 RFO step: Lambda0=1.100639024D-09 Lambda=-3.18653462D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01954816 RMS(Int)= 0.00023893 Iteration 2 RMS(Cart)= 0.00025466 RMS(Int)= 0.00011089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 0.00015 0.00000 0.00167 0.00160 2.66614 R2 2.06472 -0.00001 0.00000 -0.00040 -0.00040 2.06432 R3 2.81249 -0.00013 0.00000 -0.00133 -0.00138 2.81110 R4 2.06457 0.00000 0.00000 0.00012 0.00012 2.06468 R5 2.81179 0.00006 0.00000 0.00189 0.00180 2.81359 R6 5.45586 0.00006 0.00000 0.06693 0.06697 5.52282 R7 2.30595 0.00046 0.00000 0.00213 0.00184 2.30779 R8 2.66407 0.00010 0.00000 -0.00102 -0.00109 2.66298 R9 4.55988 -0.00001 0.00000 0.10740 0.10750 4.66738 R10 5.07298 0.00010 0.00000 0.14168 0.14178 5.21477 R11 2.30648 -0.00011 0.00000 -0.00088 -0.00106 2.30542 R12 2.66355 -0.00002 0.00000 0.00013 0.00005 2.66360 R13 4.55874 0.00004 0.00000 -0.05458 -0.05465 4.50409 R14 5.08658 0.00010 0.00000 -0.06762 -0.06753 5.01905 R15 2.63990 -0.00025 0.00000 -0.00345 -0.00340 2.63649 R16 2.07774 -0.00001 0.00000 -0.00030 -0.00030 2.07744 R17 2.63444 0.00013 0.00000 0.00285 0.00286 2.63731 R18 2.07770 0.00000 0.00000 0.00007 0.00007 2.07777 R19 2.63486 0.00019 0.00000 0.00160 0.00164 2.63650 R20 2.81577 -0.00007 0.00000 -0.00263 -0.00263 2.81314 R21 2.08299 0.00000 0.00000 0.00023 0.00023 2.08322 R22 2.12414 0.00009 0.00000 0.00127 0.00133 2.12547 R23 2.12797 0.00004 0.00000 0.00042 0.00042 2.12839 R24 2.87703 -0.00021 0.00000 -0.00399 -0.00387 2.87316 R25 2.81467 0.00010 0.00000 0.00305 0.00301 2.81768 R26 2.08291 0.00002 0.00000 -0.00029 -0.00029 2.08262 R27 2.12421 0.00001 0.00000 -0.00134 -0.00128 2.12293 R28 2.12814 -0.00003 0.00000 0.00021 0.00021 2.12834 A1 2.19872 -0.00002 0.00000 -0.00014 -0.00013 2.19860 A2 1.86734 0.00003 0.00000 -0.00003 -0.00007 1.86728 A3 2.10103 0.00002 0.00000 0.00188 0.00190 2.10292 A4 2.19858 0.00006 0.00000 0.00279 0.00273 2.20132 A5 1.86723 -0.00005 0.00000 -0.00102 -0.00107 1.86616 A6 1.72895 -0.00001 0.00000 -0.00667 -0.00663 1.72232 A7 2.10220 -0.00002 0.00000 -0.00339 -0.00329 2.09891 A8 2.22297 -0.00001 0.00000 -0.00247 -0.00252 2.22044 A9 2.35409 0.00000 0.00000 -0.00167 -0.00158 2.35251 A10 1.90343 -0.00003 0.00000 0.00029 0.00035 1.90378 A11 2.02566 0.00003 0.00000 0.00137 0.00120 2.02686 A12 1.54499 -0.00003 0.00000 -0.00942 -0.00931 1.53568 A13 2.35324 0.00001 0.00000 0.00246 0.00253 2.35577 A14 1.90319 0.00004 0.00000 0.00085 0.00091 1.90410 A15 1.61473 -0.00008 0.00000 -0.00924 -0.00928 1.60545 A16 2.02676 -0.00005 0.00000 -0.00330 -0.00345 2.02331 A17 1.53106 0.00001 0.00000 0.01794 0.01794 1.54900 A18 1.88345 0.00001 0.00000 -0.00017 -0.00027 1.88318 A19 2.10092 0.00004 0.00000 0.00266 0.00267 2.10359 A20 2.06191 -0.00007 0.00000 -0.00317 -0.00315 2.05876 A21 2.10785 0.00002 0.00000 0.00023 0.00021 2.10806 A22 2.10137 -0.00004 0.00000 -0.00021 -0.00022 2.10115 A23 2.06125 0.00003 0.00000 0.00170 0.00175 2.06300 A24 2.10784 0.00001 0.00000 -0.00122 -0.00124 2.10661 A25 2.08891 0.00006 0.00000 0.00483 0.00473 2.09364 A26 2.10295 -0.00003 0.00000 -0.00314 -0.00313 2.09982 A27 2.02151 -0.00003 0.00000 0.00086 0.00093 2.02244 A28 1.92417 0.00013 0.00000 0.00020 0.00018 1.92435 A29 1.87241 0.00002 0.00000 0.00504 0.00514 1.87754 A30 1.98184 -0.00010 0.00000 -0.00384 -0.00398 1.97786 A31 1.85594 -0.00006 0.00000 -0.00430 -0.00441 1.85153 A32 1.92001 -0.00004 0.00000 -0.00157 -0.00136 1.91865 A33 1.90453 0.00005 0.00000 0.00466 0.00459 1.90912 A34 1.86400 0.00012 0.00000 0.02795 0.02794 1.89193 A35 2.19159 0.00015 0.00000 0.03414 0.03427 2.22586 A36 2.08977 -0.00004 0.00000 -0.00728 -0.00742 2.08235 A37 2.10262 0.00000 0.00000 0.00174 0.00175 2.10437 A38 2.02213 0.00003 0.00000 0.00180 0.00188 2.02401 A39 1.98054 0.00010 0.00000 0.00345 0.00336 1.98390 A40 1.92026 0.00006 0.00000 0.00579 0.00601 1.92627 A41 1.90534 -0.00003 0.00000 -0.00220 -0.00230 1.90304 A42 1.92439 -0.00010 0.00000 -0.00506 -0.00512 1.91926 A43 1.87408 -0.00006 0.00000 -0.00560 -0.00550 1.86858 A44 1.85430 0.00002 0.00000 0.00334 0.00326 1.85756 A45 0.92922 0.00009 0.00000 -0.01841 -0.01817 0.91105 A46 1.32572 0.00004 0.00000 -0.01838 -0.01844 1.30728 A47 1.86504 0.00005 0.00000 -0.02491 -0.02496 1.84008 A48 2.20031 0.00007 0.00000 -0.03356 -0.03343 2.16688 D1 -0.00150 0.00005 0.00000 -0.00223 -0.00225 -0.00375 D2 2.63751 0.00003 0.00000 -0.00672 -0.00671 2.63081 D3 -2.63798 0.00001 0.00000 0.01019 0.01018 -2.62781 D4 -2.63832 -0.00001 0.00000 -0.00622 -0.00624 -2.64456 D5 0.00070 -0.00003 0.00000 -0.01071 -0.01070 -0.01000 D6 1.00839 -0.00005 0.00000 0.00620 0.00619 1.01457 D7 3.13004 0.00004 0.00000 0.01226 0.01227 -3.14087 D8 -0.01009 0.00002 0.00000 0.00639 0.00638 -0.00371 D9 -1.55399 0.00004 0.00000 -0.00945 -0.00944 -1.56343 D10 0.45931 0.00000 0.00000 0.00920 0.00920 0.46851 D11 -2.68082 -0.00003 0.00000 0.00333 0.00331 -2.67751 D12 2.05846 -0.00001 0.00000 -0.01251 -0.01251 2.04595 D13 -3.12929 -0.00004 0.00000 0.01743 0.01744 -3.11184 D14 0.00891 0.00003 0.00000 0.01172 0.01171 0.02062 D15 -0.45692 -0.00003 0.00000 0.01532 0.01533 -0.44159 D16 2.68127 0.00004 0.00000 0.00961 0.00960 2.69087 D17 -2.23629 0.00000 0.00000 0.00226 0.00240 -2.23389 D18 1.24051 0.00015 0.00000 -0.00006 -0.00021 1.24031 D19 1.42057 -0.00008 0.00000 0.01277 0.01285 1.43342 D20 -1.38581 0.00007 0.00000 0.01045 0.01024 -1.37557 D21 -0.01522 -0.00002 0.00000 -0.00768 -0.00769 -0.02291 D22 3.12369 0.00004 0.00000 -0.01219 -0.01222 3.11147 D23 -1.62118 -0.00003 0.00000 0.00737 0.00734 -1.61384 D24 1.82316 0.00007 0.00000 0.00402 0.00384 1.82700 D25 0.01566 0.00000 0.00000 0.00098 0.00099 0.01665 D26 -3.12478 -0.00002 0.00000 -0.00366 -0.00365 -3.12843 D27 1.61923 -0.00008 0.00000 -0.00265 -0.00266 1.61658 D28 0.06017 0.00014 0.00000 0.00989 0.01003 0.07020 D29 -1.84178 0.00010 0.00000 0.00821 0.00839 -1.83339 D30 0.00020 -0.00002 0.00000 0.00573 0.00572 0.00592 D31 -2.97198 -0.00002 0.00000 0.00402 0.00391 -2.96807 D32 2.97385 -0.00002 0.00000 0.00389 0.00395 2.97781 D33 0.00168 -0.00003 0.00000 0.00217 0.00215 0.00382 D34 0.59859 -0.00001 0.00000 0.00892 0.00877 0.60736 D35 -2.94857 -0.00005 0.00000 -0.00124 -0.00136 -2.94993 D36 -2.71164 -0.00001 0.00000 0.00731 0.00724 -2.70440 D37 0.02439 -0.00005 0.00000 -0.00284 -0.00289 0.02150 D38 -0.59983 -0.00003 0.00000 0.00118 0.00129 -0.59854 D39 2.95072 -0.00006 0.00000 -0.00619 -0.00607 2.94465 D40 2.71183 -0.00003 0.00000 -0.00064 -0.00062 2.71121 D41 -0.02080 -0.00006 0.00000 -0.00801 -0.00799 -0.02879 D42 2.73615 -0.00003 0.00000 -0.02614 -0.02601 2.71014 D43 -1.53314 -0.00002 0.00000 -0.02833 -0.02828 -1.56142 D44 0.57265 0.00000 0.00000 -0.02138 -0.02144 0.55121 D45 -0.79598 0.00000 0.00000 -0.02007 -0.01993 -0.81591 D46 1.21793 0.00001 0.00000 -0.02227 -0.02221 1.19572 D47 -2.95947 0.00002 0.00000 -0.01532 -0.01537 -2.97484 D48 -0.73425 0.00008 0.00000 0.00394 0.00394 -0.73032 D49 -0.35435 0.00003 0.00000 0.01359 0.01386 -0.34049 D50 -2.75850 0.00003 0.00000 0.00027 0.00023 -2.75827 D51 -2.37860 -0.00003 0.00000 0.00993 0.01015 -2.36845 D52 1.46457 0.00001 0.00000 -0.00198 -0.00201 1.46256 D53 1.84447 -0.00004 0.00000 0.00767 0.00791 1.85239 D54 0.00123 0.00002 0.00000 0.03310 0.03309 0.03432 D55 2.16651 0.00001 0.00000 0.03345 0.03348 2.20000 D56 -2.08820 0.00005 0.00000 0.03950 0.03950 -2.04870 D57 -2.16452 -0.00004 0.00000 0.03688 0.03680 -2.12772 D58 0.00076 -0.00006 0.00000 0.03723 0.03719 0.03795 D59 2.02923 -0.00002 0.00000 0.04327 0.04321 2.07244 D60 2.08882 0.00002 0.00000 0.04026 0.04023 2.12906 D61 -2.02908 0.00000 0.00000 0.04062 0.04063 -1.98845 D62 -0.00061 0.00004 0.00000 0.04666 0.04665 0.04604 D63 -0.57408 -0.00004 0.00000 -0.02909 -0.02903 -0.60311 D64 -2.73711 -0.00011 0.00000 -0.03536 -0.03546 -2.77257 D65 1.53307 -0.00005 0.00000 -0.03357 -0.03364 1.49943 D66 2.95503 0.00001 0.00000 -0.01950 -0.01946 2.93557 D67 0.79199 -0.00007 0.00000 -0.02577 -0.02588 0.76611 D68 -1.22101 0.00000 0.00000 -0.02398 -0.02406 -1.24507 D69 -1.49264 0.00009 0.00000 0.00392 0.00387 -1.48877 D70 -1.45044 0.00003 0.00000 0.00157 0.00174 -1.44870 D71 -1.82476 -0.00010 0.00000 0.01939 0.01896 -1.80581 D72 0.70486 0.00019 0.00000 0.00890 0.00882 0.71368 D73 0.74705 0.00014 0.00000 0.00655 0.00670 0.75375 D74 0.37273 0.00000 0.00000 0.02438 0.02391 0.39664 D75 2.73028 0.00008 0.00000 0.00159 0.00156 2.73183 D76 2.77247 0.00002 0.00000 -0.00075 -0.00057 2.77190 D77 2.39815 -0.00011 0.00000 0.01707 0.01664 2.41480 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.091173 0.001800 NO RMS Displacement 0.019552 0.001200 NO Predicted change in Energy=-1.657340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616775 -3.455486 -0.446575 2 6 0 -0.749996 -3.105931 -0.463340 3 1 0 1.126830 -4.013063 0.342270 4 1 0 -1.486048 -3.347056 0.307259 5 6 0 -0.864378 -1.841184 -1.240595 6 8 0 -1.784257 -1.096303 -1.541221 7 6 0 1.341103 -2.414776 -1.224481 8 8 0 2.506707 -2.219869 -1.527332 9 8 0 0.413963 -1.465089 -1.699080 10 6 0 -1.401781 -5.581815 -1.072009 11 6 0 -0.054504 -5.943367 -1.046865 12 1 0 -2.122182 -6.064531 -0.396331 13 1 0 0.300127 -6.719854 -0.353885 14 6 0 0.851186 -5.162606 -1.765646 15 6 0 0.435301 -4.533418 -3.049097 16 1 0 1.936219 -5.298155 -1.625628 17 1 0 1.064161 -3.624860 -3.259155 18 1 0 0.659182 -5.265655 -3.875081 19 6 0 -1.764578 -4.460921 -1.820127 20 6 0 -1.038950 -4.163690 -3.088334 21 1 0 -1.163220 -3.079841 -3.356415 22 1 0 -2.774685 -4.029565 -1.729639 23 1 0 -1.544021 -4.753559 -3.904080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410862 0.000000 3 H 1.092394 2.234809 0.000000 4 H 2.236490 1.092582 2.696650 0.000000 5 C 2.330290 1.488890 3.344761 2.247215 0.000000 6 O 3.539626 2.504023 4.530944 2.927746 1.221229 7 C 1.487571 2.330177 2.248365 3.347859 2.278906 8 O 2.503324 3.538828 2.935136 4.536339 3.404385 9 O 2.360420 2.360978 3.341775 3.343238 1.409188 10 C 2.997835 2.631597 3.294699 2.627475 3.782796 11 C 2.645849 2.979136 2.655432 3.259417 4.185849 12 H 3.783058 3.262008 3.912816 2.878258 4.486815 13 H 3.281000 3.764994 2.914582 3.873409 5.093501 14 C 2.170059 2.913708 2.416762 3.613283 3.775007 15 C 2.822763 3.182575 3.500049 4.045263 3.493990 16 H 2.554707 3.656844 2.485799 4.388023 4.465674 17 H 2.852972 3.372986 3.622829 4.393182 3.312907 18 H 3.877263 4.276700 4.424221 5.076908 4.581349 19 C 2.927181 2.169388 3.638238 2.417446 2.830060 20 C 3.197166 2.844810 4.059844 3.520914 2.972987 21 H 3.431714 2.922553 4.449213 3.687564 2.469873 22 H 3.671215 2.560464 4.417567 2.505066 2.945751 23 H 4.278829 3.896645 5.070825 4.440381 4.004747 6 7 8 9 10 6 O 0.000000 7 C 3.406842 0.000000 8 O 4.435647 1.219976 0.000000 9 O 2.234523 1.409517 2.231316 0.000000 10 C 4.526176 4.192469 5.175547 4.542860 0.000000 11 C 5.170151 3.798713 4.544788 4.549705 1.395173 12 H 5.109623 5.099106 6.122680 5.411474 1.099332 13 H 6.113817 4.513897 5.147412 5.425409 2.169637 14 C 4.850850 2.843140 3.384855 3.723872 2.394312 15 C 4.360491 2.939105 3.458179 3.352259 2.895321 16 H 5.612898 2.971356 3.132246 4.124931 3.395468 17 H 4.178323 2.383463 2.655965 2.742481 3.833296 18 H 5.366637 3.951988 4.266391 4.386276 3.493528 19 C 3.376215 3.766531 4.832383 3.706170 1.395603 20 C 3.515381 3.492464 4.334381 3.365030 2.491644 21 H 2.759535 3.355456 4.189685 2.800301 3.396366 22 H 3.101689 4.449993 5.586505 4.092059 2.174126 23 H 4.360772 4.579749 5.336377 4.416985 2.954127 11 12 13 14 15 11 C 0.000000 12 H 2.170982 0.000000 13 H 1.099508 2.509747 0.000000 14 C 1.395174 3.395498 2.172961 0.000000 15 C 2.497358 3.990262 3.473175 1.488651 0.000000 16 H 2.171232 4.309190 2.513038 1.102395 2.205412 17 H 3.394277 4.929557 4.313158 2.154203 1.124752 18 H 2.994570 4.525029 3.826544 2.120660 1.126297 19 C 2.391638 2.174084 3.393472 2.708792 2.520930 20 C 2.881662 3.468928 3.975464 2.513951 1.520413 21 H 3.842272 4.311621 4.940270 3.305493 2.182338 22 H 3.395321 2.518840 4.311012 3.798950 3.506971 23 H 3.434818 3.789091 4.457699 3.236856 2.167297 16 17 18 19 20 16 H 0.000000 17 H 2.495758 0.000000 18 H 2.586874 1.798772 0.000000 19 C 3.799301 3.282006 3.277964 0.000000 20 C 3.504019 2.177750 2.171854 1.491050 0.000000 21 H 4.186056 2.295154 2.892741 2.151556 1.123406 22 H 4.879832 4.152102 4.233472 1.102076 2.208352 23 H 4.195235 2.914190 2.262120 2.115925 1.126270 21 22 23 21 H 0.000000 22 H 2.478951 0.000000 23 H 1.801744 2.601325 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 -0.297252 -0.700450 -1.100634 2 6 0 -0.290438 0.710342 -1.088288 3 1 0 0.059002 -1.336718 -1.914003 4 1 0 0.074397 1.359758 -1.887594 5 6 0 -1.429633 1.141771 -0.232193 6 8 0 -1.897282 2.220447 0.098204 7 6 0 -1.430672 -1.137115 -0.241827 8 8 0 -1.890779 -2.215195 0.096383 9 8 0 -2.082327 0.000663 0.275422 10 6 0 2.305473 0.719251 -0.656467 11 6 0 2.314564 -0.675720 -0.678348 12 1 0 2.906145 1.292942 -1.376609 13 1 0 2.927775 -1.216441 -1.413542 14 6 0 1.382546 -1.353538 0.108046 15 6 0 0.967389 -0.788971 1.421436 16 1 0 1.231398 -2.438124 -0.018854 17 1 0 -0.053364 -1.168133 1.703156 18 1 0 1.674766 -1.187726 2.201922 19 6 0 1.365551 1.354773 0.156162 20 6 0 0.983252 0.730980 1.455377 21 1 0 -0.013679 1.124979 1.791434 22 1 0 1.196482 2.440700 0.073998 23 1 0 1.735492 1.073504 2.220422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215613 0.8768676 0.6730947 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 424.4623163572 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= 0.970D+00 DiagD=T ESCF= 228.200938 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.959447 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 7.986750 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.250374 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.130D-01 DiagD=F ESCF= -1.196014 Diff= 0.205D+01 RMSDP= 0.247D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.315391 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.371D-02 DiagD=F ESCF= -1.454891 Diff=-0.140D+00 RMSDP= 0.296D-03. It= 8 PL= 0.136D-02 DiagD=F ESCF= -1.369762 Diff= 0.851D-01 RMSDP= 0.187D-03. It= 9 PL= 0.876D-03 DiagD=F ESCF= -1.370408 Diff=-0.645D-03 RMSDP= 0.238D-03. It= 10 PL= 0.195D-03 DiagD=F ESCF= -1.371086 Diff=-0.679D-03 RMSDP= 0.349D-04. It= 11 PL= 0.940D-04 DiagD=F ESCF= -1.370728 Diff= 0.358D-03 RMSDP= 0.216D-04. It= 12 PL= 0.696D-04 DiagD=F ESCF= -1.370736 Diff=-0.779D-05 RMSDP= 0.352D-04. It= 13 PL= 0.177D-04 DiagD=F ESCF= -1.370749 Diff=-0.134D-04 RMSDP= 0.618D-05. It= 14 PL= 0.107D-04 DiagD=F ESCF= -1.370743 Diff= 0.646D-05 RMSDP= 0.412D-05. It= 15 PL= 0.738D-05 DiagD=F ESCF= -1.370743 Diff=-0.261D-06 RMSDP= 0.810D-05. It= 16 PL= 0.156D-05 DiagD=F ESCF= -1.370744 Diff=-0.654D-06 RMSDP= 0.119D-05. It= 17 PL= 0.210D-05 DiagD=F ESCF= -1.370744 Diff= 0.350D-06 RMSDP= 0.747D-06. It= 18 PL= 0.139D-05 DiagD=F ESCF= -1.370744 Diff=-0.875D-08 RMSDP= 0.142D-05. It= 19 PL= 0.336D-06 DiagD=F ESCF= -1.370744 Diff=-0.206D-07 RMSDP= 0.237D-06. 4-point extrapolation. It= 20 PL= 0.422D-06 DiagD=F ESCF= -1.370744 Diff= 0.103D-07 RMSDP= 0.153D-06. It= 21 PL= 0.343D-06 DiagD=F ESCF= -1.370744 Diff= 0.846D-09 RMSDP= 0.732D-06. It= 22 PL= 0.254D-06 DiagD=F ESCF= -1.370744 Diff=-0.570D-08 RMSDP= 0.674D-07. Energy= -0.050374883601 NIter= 23. Dipole moment= 2.084926 0.000608 -0.698591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219451 -0.001442929 -0.000059756 2 6 -0.000288707 0.000841869 -0.000610747 3 1 0.000094142 0.000164347 0.000212825 4 1 0.000291692 0.000143941 0.000353180 5 6 -0.001339189 0.000386294 -0.000494224 6 8 0.001207543 -0.001223048 0.000078228 7 6 -0.000663038 -0.000141996 -0.000131553 8 8 0.001495427 0.000074433 0.000127311 9 8 -0.000617161 0.000194560 0.000164834 10 6 -0.000874449 0.000988265 -0.000161764 11 6 0.001301238 -0.000250728 -0.000091445 12 1 -0.000020042 -0.000097439 0.000009709 13 1 0.000093425 0.000000553 0.000018355 14 6 0.000940915 0.000071699 0.000974898 15 6 0.000497909 0.000558757 -0.000343433 16 1 0.000021123 -0.000176557 -0.000238308 17 1 0.000047787 -0.000432638 -0.000262445 18 1 -0.000363754 -0.000096112 0.000257572 19 6 0.000977667 -0.000423300 -0.000147123 20 6 -0.002176853 0.000182529 0.000462407 21 1 0.000648001 0.000415411 0.000122208 22 1 0.000100542 0.000033033 0.000003090 23 1 -0.000154770 0.000229055 -0.000243817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176853 RMS 0.000624374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001435914 RMS 0.000388769 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.22195 0.00039 0.00235 0.00435 0.00648 Eigenvalues --- 0.00824 0.01155 0.01404 0.01498 0.01655 Eigenvalues --- 0.01893 0.02212 0.02605 0.02644 0.02857 Eigenvalues --- 0.02878 0.03207 0.03279 0.03603 0.03771 Eigenvalues --- 0.03963 0.04360 0.04476 0.05108 0.05946 Eigenvalues --- 0.07024 0.07564 0.08920 0.09576 0.10394 Eigenvalues --- 0.10955 0.11100 0.11225 0.12454 0.14268 Eigenvalues --- 0.14465 0.16588 0.17133 0.20614 0.24295 Eigenvalues --- 0.27720 0.28918 0.29510 0.29982 0.31854 Eigenvalues --- 0.33822 0.34338 0.34761 0.35768 0.36121 Eigenvalues --- 0.36276 0.36504 0.37431 0.39431 0.42122 Eigenvalues --- 0.44743 0.48865 0.54278 0.69342 0.72641 Eigenvalues --- 0.80585 0.98038 1.069171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16248 -0.01010 -0.01436 -0.00606 -0.04677 R6 R7 R8 R9 R10 1 0.22666 0.02289 0.01288 0.06342 -0.04257 R11 R12 R13 R14 R15 1 -0.00915 0.01335 0.15300 0.00118 0.17607 R16 R17 R18 R19 R20 1 -0.00001 -0.14755 -0.00116 -0.14858 -0.02395 R21 R22 R23 R24 R25 1 -0.00604 0.03858 -0.00383 0.01699 -0.00954 R26 R27 R28 A1 A2 1 -0.00066 0.05906 -0.00557 0.05063 0.02664 A3 A4 A5 A6 A7 1 0.01244 0.03221 0.04217 0.02341 -0.00912 A8 A9 A10 A11 A12 1 -0.08757 -0.00753 -0.02631 0.03378 -0.02520 A13 A14 A15 A16 A17 1 0.00458 -0.03120 0.11274 0.02671 -0.03398 A18 A19 A20 A21 A22 1 -0.01008 -0.03504 0.01948 0.02110 -0.03494 A23 A24 A25 A26 A27 1 0.01126 0.03102 0.04479 0.01214 0.00365 A28 A29 A30 A31 A32 1 0.05543 -0.06116 0.03477 0.01769 -0.04746 A33 A34 A35 A36 A37 1 -0.00076 0.22143 0.17735 0.05705 0.01087 A38 A39 A40 A41 A42 1 -0.00270 0.00599 -0.02107 0.00080 0.08270 A43 A44 A45 A46 A47 1 -0.05972 -0.01198 -0.02609 0.26327 0.22869 A48 D1 D2 D3 D4 1 0.21118 0.02118 0.14919 0.10563 -0.16218 D5 D6 D7 D8 D9 1 -0.03416 -0.07772 0.04596 0.07153 0.06947 D10 D11 D12 D13 D14 1 -0.13814 -0.11257 -0.11463 -0.00565 -0.01413 D15 D16 D17 D18 D19 1 0.12650 0.11802 -0.05558 -0.00625 -0.02175 D20 D21 D22 D23 D24 1 0.02758 0.05955 0.05267 -0.02028 -0.00960 D25 D26 D27 D28 D29 1 -0.08051 -0.06043 0.02742 -0.07482 -0.04135 D30 D31 D32 D33 D34 1 0.01501 -0.03715 0.05373 0.00157 -0.16072 D35 D36 D37 D38 D39 1 0.01694 -0.12761 0.05006 0.15879 -0.01484 D40 D41 D42 D43 D44 1 0.11306 -0.06058 -0.13380 -0.11781 -0.13933 D45 D46 D47 D48 D49 1 0.03378 0.04977 0.02825 -0.14130 -0.05387 D50 D51 D52 D53 D54 1 -0.10688 -0.01945 -0.09126 -0.00382 -0.01504 D55 D56 D57 D58 D59 1 0.08228 0.05621 -0.07664 0.02068 -0.00539 D60 D61 D62 D63 D64 1 -0.07052 0.02680 0.00073 0.16261 0.12159 D65 D66 D67 D68 D69 1 0.12614 -0.00942 -0.05044 -0.04589 0.06028 D70 D71 D72 D73 D74 1 0.04479 -0.02694 0.11281 0.09731 0.02559 D75 D76 D77 1 0.07750 0.06201 -0.00972 RFO step: Lambda0=2.959780218D-06 Lambda=-2.40002781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01573771 RMS(Int)= 0.00021823 Iteration 2 RMS(Cart)= 0.00020787 RMS(Int)= 0.00010782 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 -0.00030 0.00000 -0.00121 -0.00127 2.66488 R2 2.06432 0.00011 0.00000 0.00028 0.00028 2.06461 R3 2.81110 0.00079 0.00000 0.00112 0.00106 2.81216 R4 2.06468 0.00002 0.00000 -0.00003 -0.00003 2.06465 R5 2.81359 -0.00027 0.00000 -0.00129 -0.00133 2.81227 R6 5.52282 -0.00039 0.00000 -0.05764 -0.05762 5.46521 R7 2.30779 -0.00136 0.00000 -0.00100 -0.00125 2.30653 R8 2.66298 -0.00018 0.00000 0.00087 0.00077 2.66375 R9 4.66738 -0.00018 0.00000 -0.09272 -0.09264 4.57474 R10 5.21477 -0.00048 0.00000 -0.11672 -0.11664 5.09813 R11 2.30542 0.00144 0.00000 0.00114 0.00095 2.30637 R12 2.66360 0.00053 0.00000 0.00033 0.00022 2.66382 R13 4.50409 -0.00013 0.00000 0.05597 0.05595 4.56004 R14 5.01905 0.00011 0.00000 0.06398 0.06406 5.08310 R15 2.63649 0.00132 0.00000 0.00282 0.00285 2.63935 R16 2.07744 0.00006 0.00000 0.00025 0.00025 2.07768 R17 2.63731 -0.00015 0.00000 -0.00212 -0.00211 2.63520 R18 2.07777 0.00004 0.00000 -0.00006 -0.00006 2.07771 R19 2.63650 -0.00045 0.00000 -0.00139 -0.00137 2.63513 R20 2.81314 0.00045 0.00000 0.00199 0.00199 2.81513 R21 2.08322 0.00001 0.00000 -0.00029 -0.00029 2.08294 R22 2.12547 -0.00073 0.00000 -0.00140 -0.00132 2.12415 R23 2.12839 -0.00020 0.00000 -0.00028 -0.00028 2.12812 R24 2.87316 0.00102 0.00000 0.00296 0.00311 2.87628 R25 2.81768 -0.00056 0.00000 -0.00237 -0.00239 2.81528 R26 2.08262 -0.00008 0.00000 0.00029 0.00029 2.08291 R27 2.12293 -0.00015 0.00000 0.00102 0.00106 2.12399 R28 2.12834 0.00013 0.00000 -0.00015 -0.00015 2.12819 A1 2.19860 0.00002 0.00000 0.00051 0.00051 2.19911 A2 1.86728 -0.00011 0.00000 -0.00006 -0.00008 1.86719 A3 2.10292 -0.00005 0.00000 -0.00156 -0.00154 2.10138 A4 2.20132 -0.00038 0.00000 -0.00246 -0.00252 2.19880 A5 1.86616 0.00032 0.00000 0.00114 0.00106 1.86722 A6 1.72232 0.00004 0.00000 0.00221 0.00226 1.72458 A7 2.09891 0.00007 0.00000 0.00225 0.00239 2.10130 A8 2.22044 0.00021 0.00000 0.00635 0.00629 2.22673 A9 2.35251 0.00006 0.00000 0.00110 0.00121 2.35371 A10 1.90378 0.00006 0.00000 -0.00049 -0.00042 1.90336 A11 2.02686 -0.00012 0.00000 -0.00057 -0.00076 2.02610 A12 1.53568 0.00008 0.00000 0.00367 0.00375 1.53943 A13 2.35577 -0.00010 0.00000 -0.00217 -0.00208 2.35369 A14 1.90410 -0.00034 0.00000 -0.00075 -0.00069 1.90341 A15 1.60545 0.00035 0.00000 0.00616 0.00612 1.61157 A16 2.02331 0.00044 0.00000 0.00294 0.00277 2.02608 A17 1.54900 -0.00004 0.00000 -0.01042 -0.01040 1.53860 A18 1.88318 0.00007 0.00000 0.00034 0.00026 1.88344 A19 2.10359 -0.00022 0.00000 -0.00217 -0.00216 2.10143 A20 2.05876 0.00030 0.00000 0.00254 0.00257 2.06133 A21 2.10806 -0.00006 0.00000 -0.00020 -0.00021 2.10785 A22 2.10115 0.00020 0.00000 0.00014 0.00013 2.10128 A23 2.06300 -0.00014 0.00000 -0.00143 -0.00138 2.06162 A24 2.10661 -0.00005 0.00000 0.00113 0.00111 2.10772 A25 2.09364 -0.00047 0.00000 -0.00414 -0.00422 2.08941 A26 2.09982 0.00023 0.00000 0.00288 0.00288 2.10270 A27 2.02244 0.00018 0.00000 -0.00043 -0.00036 2.02208 A28 1.92435 -0.00094 0.00000 -0.00028 -0.00034 1.92401 A29 1.87754 -0.00006 0.00000 -0.00426 -0.00415 1.87339 A30 1.97786 0.00070 0.00000 0.00344 0.00331 1.98117 A31 1.85153 0.00031 0.00000 0.00354 0.00342 1.85495 A32 1.91865 0.00035 0.00000 0.00127 0.00156 1.92021 A33 1.90912 -0.00039 0.00000 -0.00386 -0.00396 1.90516 A34 1.89193 -0.00090 0.00000 -0.02523 -0.02518 1.86675 A35 2.22586 -0.00089 0.00000 -0.02849 -0.02838 2.19748 A36 2.08235 0.00022 0.00000 0.00636 0.00625 2.08860 A37 2.10437 0.00005 0.00000 -0.00142 -0.00142 2.10295 A38 2.02401 -0.00019 0.00000 -0.00184 -0.00177 2.02224 A39 1.98390 -0.00053 0.00000 -0.00254 -0.00263 1.98128 A40 1.92627 -0.00017 0.00000 -0.00593 -0.00565 1.92061 A41 1.90304 0.00000 0.00000 0.00198 0.00186 1.90490 A42 1.91926 0.00039 0.00000 0.00495 0.00485 1.92411 A43 1.86858 0.00041 0.00000 0.00407 0.00417 1.87275 A44 1.85756 -0.00006 0.00000 -0.00224 -0.00233 1.85523 A45 0.91105 -0.00022 0.00000 0.01506 0.01524 0.92628 A46 1.30728 -0.00053 0.00000 0.01603 0.01601 1.32329 A47 1.84008 -0.00056 0.00000 0.02194 0.02193 1.86201 A48 2.16688 -0.00051 0.00000 0.02630 0.02633 2.19321 D1 -0.00375 -0.00015 0.00000 0.00374 0.00372 -0.00003 D2 2.63081 -0.00009 0.00000 0.00649 0.00649 2.63730 D3 -2.62781 -0.00003 0.00000 -0.00898 -0.00898 -2.63679 D4 -2.64456 0.00015 0.00000 0.00647 0.00644 -2.63812 D5 -0.01000 0.00021 0.00000 0.00921 0.00922 -0.00078 D6 1.01457 0.00027 0.00000 -0.00625 -0.00626 1.00832 D7 -3.14087 -0.00026 0.00000 -0.01220 -0.01220 3.13011 D8 -0.00371 -0.00013 0.00000 -0.00566 -0.00566 -0.00937 D9 -1.56343 -0.00020 0.00000 0.00327 0.00326 -1.56017 D10 0.46851 -0.00001 0.00000 -0.01033 -0.01033 0.45818 D11 -2.67751 0.00012 0.00000 -0.00379 -0.00380 -2.68131 D12 2.04595 0.00005 0.00000 0.00514 0.00513 2.05108 D13 -3.11184 0.00003 0.00000 -0.01574 -0.01571 -3.12756 D14 0.02062 -0.00022 0.00000 -0.00994 -0.00993 0.01069 D15 -0.44159 -0.00008 0.00000 -0.01481 -0.01480 -0.45640 D16 2.69087 -0.00032 0.00000 -0.00901 -0.00902 2.68185 D17 -2.23389 -0.00018 0.00000 -0.00427 -0.00417 -2.23806 D18 1.24031 -0.00082 0.00000 0.00521 0.00505 1.24536 D19 1.43342 0.00020 0.00000 -0.01340 -0.01335 1.42007 D20 -1.37557 -0.00044 0.00000 -0.00392 -0.00413 -1.37970 D21 -0.02291 0.00013 0.00000 0.00638 0.00636 -0.01655 D22 3.11147 -0.00006 0.00000 0.01097 0.01094 3.12240 D23 -1.61384 0.00015 0.00000 -0.00508 -0.00510 -1.61894 D24 1.82700 -0.00038 0.00000 0.00386 0.00375 1.83074 D25 0.01665 -0.00001 0.00000 -0.00060 -0.00059 0.01606 D26 -3.12843 0.00009 0.00000 0.00453 0.00456 -3.12387 D27 1.61658 0.00035 0.00000 0.00233 0.00230 1.61888 D28 0.07020 -0.00058 0.00000 -0.00158 -0.00145 0.06875 D29 -1.83339 -0.00024 0.00000 -0.00046 -0.00034 -1.83373 D30 0.00592 0.00013 0.00000 -0.00537 -0.00538 0.00054 D31 -2.96807 0.00007 0.00000 -0.00446 -0.00456 -2.97263 D32 2.97781 0.00022 0.00000 -0.00421 -0.00414 2.97367 D33 0.00382 0.00016 0.00000 -0.00331 -0.00333 0.00050 D34 0.60736 0.00002 0.00000 -0.00681 -0.00696 0.60040 D35 -2.94993 0.00018 0.00000 0.00124 0.00112 -2.94881 D36 -2.70440 0.00009 0.00000 -0.00585 -0.00592 -2.71031 D37 0.02150 0.00025 0.00000 0.00220 0.00216 0.02367 D38 -0.59854 0.00023 0.00000 -0.00105 -0.00093 -0.59946 D39 2.94465 0.00034 0.00000 0.00387 0.00399 2.94864 D40 2.71121 0.00014 0.00000 -0.00004 -0.00001 2.71120 D41 -0.02879 0.00026 0.00000 0.00488 0.00491 -0.02388 D42 2.71014 0.00023 0.00000 0.02434 0.02450 2.73465 D43 -1.56142 0.00008 0.00000 0.02602 0.02607 -1.53535 D44 0.55121 -0.00001 0.00000 0.02037 0.02029 0.57150 D45 -0.81591 0.00014 0.00000 0.02042 0.02058 -0.79532 D46 1.19572 -0.00002 0.00000 0.02210 0.02215 1.21787 D47 -2.97484 -0.00011 0.00000 0.01645 0.01637 -2.95847 D48 -0.73032 -0.00052 0.00000 -0.00885 -0.00889 -0.73921 D49 -0.34049 -0.00023 0.00000 -0.02117 -0.02087 -0.36137 D50 -2.75827 -0.00015 0.00000 -0.00565 -0.00571 -2.76399 D51 -2.36845 0.00013 0.00000 -0.01796 -0.01770 -2.38615 D52 1.46256 -0.00005 0.00000 -0.00374 -0.00377 1.45879 D53 1.85239 0.00024 0.00000 -0.01605 -0.01575 1.83663 D54 0.03432 -0.00014 0.00000 -0.03090 -0.03091 0.00341 D55 2.20000 -0.00016 0.00000 -0.03088 -0.03085 2.16915 D56 -2.04870 -0.00032 0.00000 -0.03581 -0.03580 -2.08450 D57 -2.12772 0.00032 0.00000 -0.03401 -0.03407 -2.16180 D58 0.03795 0.00030 0.00000 -0.03398 -0.03402 0.00394 D59 2.07244 0.00014 0.00000 -0.03892 -0.03897 2.03347 D60 2.12906 -0.00003 0.00000 -0.03677 -0.03680 2.09226 D61 -1.98845 -0.00005 0.00000 -0.03674 -0.03674 -2.02519 D62 0.04604 -0.00021 0.00000 -0.04168 -0.04169 0.00435 D63 -0.60311 0.00021 0.00000 0.02634 0.02642 -0.57669 D64 -2.77257 0.00052 0.00000 0.03218 0.03205 -2.74052 D65 1.49943 0.00016 0.00000 0.03007 0.03001 1.52944 D66 2.93557 0.00001 0.00000 0.01867 0.01873 2.95430 D67 0.76611 0.00032 0.00000 0.02450 0.02436 0.79047 D68 -1.24507 -0.00003 0.00000 0.02240 0.02232 -1.22275 D69 -1.48877 -0.00063 0.00000 -0.00532 -0.00535 -1.49412 D70 -1.44870 -0.00039 0.00000 -0.00749 -0.00740 -1.45610 D71 -1.80581 0.00014 0.00000 -0.02402 -0.02442 -1.83023 D72 0.71368 -0.00115 0.00000 -0.00927 -0.00931 0.70437 D73 0.75375 -0.00091 0.00000 -0.01144 -0.01136 0.74239 D74 0.39664 -0.00038 0.00000 -0.02797 -0.02837 0.36827 D75 2.73183 -0.00051 0.00000 -0.00323 -0.00324 2.72860 D76 2.77190 -0.00027 0.00000 -0.00540 -0.00528 2.76662 D77 2.41480 0.00027 0.00000 -0.02192 -0.02230 2.39249 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.070943 0.001800 NO RMS Displacement 0.015734 0.001200 NO Predicted change in Energy=-1.257138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606060 -3.458973 -0.439212 2 6 0 -0.757834 -3.101475 -0.464249 3 1 0 1.109490 -4.015874 0.354557 4 1 0 -1.496375 -3.332966 0.306902 5 6 0 -0.863509 -1.845304 -1.255177 6 8 0 -1.779236 -1.105802 -1.578229 7 6 0 1.341047 -2.423821 -1.215610 8 8 0 2.511830 -2.232771 -1.502549 9 8 0 0.420438 -1.474175 -1.703171 10 6 0 -1.391885 -5.585880 -1.071332 11 6 0 -0.041163 -5.940388 -1.046988 12 1 0 -2.107868 -6.075310 -0.395576 13 1 0 0.318829 -6.712669 -0.352125 14 6 0 0.857435 -5.155700 -1.768985 15 6 0 0.429161 -4.535224 -3.053824 16 1 0 1.944046 -5.284087 -1.635829 17 1 0 1.065297 -3.637294 -3.283061 18 1 0 0.631750 -5.282692 -3.871423 19 6 0 -1.764286 -4.467802 -1.816858 20 6 0 -1.043436 -4.151362 -3.081649 21 1 0 -1.152528 -3.060380 -3.328958 22 1 0 -2.777625 -4.044628 -1.722118 23 1 0 -1.556682 -4.716018 -3.909926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410192 0.000000 3 H 1.092542 2.234607 0.000000 4 H 2.234457 1.092567 2.694284 0.000000 5 C 2.330100 1.488187 3.345945 2.248054 0.000000 6 O 3.538985 2.503382 4.533091 2.931550 1.220566 7 C 1.488133 2.330035 2.248038 3.345975 2.279543 8 O 2.503241 3.538844 2.931699 4.533238 3.406499 9 O 2.360397 2.360372 3.342046 3.342105 1.409594 10 C 2.985815 2.634927 3.279475 2.643117 3.782180 11 C 2.635471 2.985403 2.644254 3.278614 4.182022 12 H 3.769951 3.266651 3.892990 2.896179 4.492249 13 H 3.267509 3.769947 2.897800 3.892515 5.089663 14 C 2.170338 2.920834 2.423255 3.629337 3.766214 15 C 2.832986 3.189122 3.514205 4.055564 3.484509 16 H 2.559910 3.665591 2.503295 4.406538 4.455614 17 H 2.886205 3.399502 3.657532 4.420703 3.323226 18 H 3.886731 4.277556 4.437563 5.078262 4.571233 19 C 2.921333 2.170104 3.630134 2.422805 2.829202 20 C 3.191037 2.834540 4.057211 3.515281 2.947249 21 H 3.406192 2.892063 4.426960 3.662241 2.420849 22 H 3.665811 2.559557 4.407161 2.502995 2.952778 23 H 4.278256 3.888136 5.077843 4.438255 3.971042 6 7 8 9 10 6 O 0.000000 7 C 3.406587 0.000000 8 O 4.437232 1.220478 0.000000 9 O 2.233802 1.409633 2.233750 0.000000 10 C 4.525271 4.181908 5.164133 4.537604 0.000000 11 C 5.164914 3.782219 4.524569 4.537698 1.396682 12 H 5.118855 5.089287 6.110000 5.410414 1.099463 13 H 6.110823 4.492744 5.118809 5.410865 2.171050 14 C 4.836330 2.829005 3.369202 3.707954 2.393996 15 C 4.337665 2.944247 3.470627 3.345797 2.889700 16 H 5.596804 2.953187 3.106553 4.103821 3.396789 17 H 4.172082 2.413071 2.689863 2.755173 3.837509 18 H 5.340225 3.966054 4.295146 4.387569 3.468073 19 C 3.370492 3.765960 4.835216 3.707795 1.394485 20 C 3.475214 3.486010 4.337564 3.348202 2.494119 21 H 2.697812 3.330070 4.177107 2.762869 3.395926 22 H 3.107118 4.455001 5.595478 4.103071 2.172385 23 H 4.303487 4.572782 5.339921 4.391846 2.973454 11 12 13 14 15 11 C 0.000000 12 H 2.171132 0.000000 13 H 1.099475 2.509377 0.000000 14 C 1.394451 3.394843 2.172957 0.000000 15 C 2.494611 3.984303 3.471688 1.489705 0.000000 16 H 2.172215 4.310716 2.515963 1.102243 2.205988 17 H 3.395367 4.934620 4.313413 2.154342 1.124054 18 H 2.977047 4.496138 3.811589 2.118326 1.126151 19 C 2.393818 2.173056 3.394737 2.710888 2.519095 20 C 2.888773 3.471250 3.983260 2.518946 1.522061 21 H 3.838875 4.313607 4.936156 3.296032 2.180047 22 H 3.396753 2.516338 4.310841 3.801360 3.506795 23 H 3.462989 3.808167 4.490223 3.256517 2.170062 16 17 18 19 20 16 H 0.000000 17 H 2.489479 0.000000 18 H 2.592297 1.800407 0.000000 19 C 3.801423 3.293332 3.259795 0.000000 20 C 3.506924 2.179814 2.170230 1.489783 0.000000 21 H 4.171370 2.292091 2.901135 2.154421 1.123968 22 H 4.882406 4.167795 4.216177 1.102229 2.206157 23 H 4.212993 2.903683 2.260936 2.117933 1.126188 21 22 23 21 H 0.000000 22 H 2.488296 0.000000 23 H 1.800556 2.593833 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 0.292163 0.704751 -1.099891 2 6 0 0.292014 -0.705440 -1.099028 3 1 0 -0.065900 1.346469 -1.908369 4 1 0 -0.066300 -1.347815 -1.906908 5 6 0 1.425593 -1.139734 -0.238165 6 8 0 1.887359 -2.218448 0.097886 7 6 0 1.425131 1.139809 -0.238700 8 8 0 1.885488 2.218784 0.098123 9 8 0 2.077615 0.000266 0.273912 10 6 0 -2.306668 -0.699089 -0.663537 11 6 0 -2.306996 0.697593 -0.663970 12 1 0 -2.914667 -1.255873 -1.390963 13 1 0 -2.915712 1.253504 -1.391482 14 6 0 -1.371003 1.355333 0.133393 15 6 0 -0.965266 0.761767 1.438107 16 1 0 -1.212332 2.441102 0.029144 17 1 0 0.046683 1.145391 1.741896 18 1 0 -1.690214 1.133232 2.215719 19 6 0 -1.370595 -1.355555 0.134841 20 6 0 -0.967536 -0.760291 1.439701 21 1 0 0.041834 -1.146686 1.748206 22 1 0 -1.211054 -2.441303 0.031856 23 1 0 -1.697052 -1.127694 2.215021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202165 0.8806262 0.6752911 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 424.7180215859 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= 0.970D+00 DiagD=T ESCF= 228.132380 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.146D+00 DiagD=T ESCF= 46.914058 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.970230 Diff=-0.389D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.255921 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.131D-01 DiagD=F ESCF= -1.198727 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.110D-01 DiagD=F ESCF= -1.318431 Diff=-0.120D+00 RMSDP= 0.340D-02. It= 7 PL= 0.373D-02 DiagD=F ESCF= -1.459658 Diff=-0.141D+00 RMSDP= 0.299D-03. It= 8 PL= 0.134D-02 DiagD=F ESCF= -1.373215 Diff= 0.864D-01 RMSDP= 0.189D-03. It= 9 PL= 0.866D-03 DiagD=F ESCF= -1.373874 Diff=-0.658D-03 RMSDP= 0.240D-03. It= 10 PL= 0.192D-03 DiagD=F ESCF= -1.374563 Diff=-0.689D-03 RMSDP= 0.356D-04. It= 11 PL= 0.928D-04 DiagD=F ESCF= -1.374201 Diff= 0.362D-03 RMSDP= 0.220D-04. It= 12 PL= 0.688D-04 DiagD=F ESCF= -1.374209 Diff=-0.806D-05 RMSDP= 0.361D-04. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.374223 Diff=-0.141D-04 RMSDP= 0.634D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374216 Diff= 0.677D-05 RMSDP= 0.422D-05. It= 15 PL= 0.747D-05 DiagD=F ESCF= -1.374216 Diff=-0.273D-06 RMSDP= 0.833D-05. It= 16 PL= 0.144D-05 DiagD=F ESCF= -1.374217 Diff=-0.689D-06 RMSDP= 0.121D-05. It= 17 PL= 0.214D-05 DiagD=F ESCF= -1.374217 Diff= 0.371D-06 RMSDP= 0.757D-06. It= 18 PL= 0.139D-05 DiagD=F ESCF= -1.374217 Diff=-0.901D-08 RMSDP= 0.145D-05. It= 19 PL= 0.339D-06 DiagD=F ESCF= -1.374217 Diff=-0.213D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.424D-06 DiagD=F ESCF= -1.374217 Diff= 0.108D-07 RMSDP= 0.152D-06. It= 21 PL= 0.342D-06 DiagD=F ESCF= -1.374217 Diff= 0.777D-09 RMSDP= 0.707D-06. It= 22 PL= 0.246D-06 DiagD=F ESCF= -1.374217 Diff=-0.543D-08 RMSDP= 0.618D-07. Energy= -0.050502524524 NIter= 23. Dipole moment= -2.075291 -0.000297 -0.699866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018013 -0.000052928 -0.000070833 2 6 -0.000039016 0.000018900 -0.000019559 3 1 -0.000018354 0.000009780 0.000025116 4 1 0.000016177 0.000020286 0.000027445 5 6 -0.000116336 0.000033936 -0.000049706 6 8 0.000087468 -0.000119257 0.000017045 7 6 -0.000029610 -0.000020983 0.000008453 8 8 0.000079631 0.000016635 0.000011187 9 8 -0.000003452 -0.000001506 0.000009046 10 6 0.000009241 0.000024661 -0.000016301 11 6 0.000011394 -0.000013305 -0.000014725 12 1 0.000000006 -0.000002279 0.000000157 13 1 0.000005473 0.000001544 0.000001985 14 6 0.000012569 0.000056911 0.000063961 15 6 -0.000014686 0.000022184 -0.000025735 16 1 0.000001332 -0.000013607 -0.000012312 17 1 0.000001482 -0.000028754 -0.000037039 18 1 -0.000004677 -0.000008181 0.000016475 19 6 0.000047210 0.000034011 0.000025503 20 6 -0.000047946 -0.000017899 0.000012904 21 1 0.000035371 0.000030444 0.000042107 22 1 -0.000004576 -0.000016655 -0.000010617 23 1 -0.000010689 0.000026063 -0.000004559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119257 RMS 0.000035247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111939 RMS 0.000021059 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.22192 0.00109 0.00192 0.00417 0.00638 Eigenvalues --- 0.00815 0.01139 0.01392 0.01496 0.01622 Eigenvalues --- 0.01882 0.02207 0.02609 0.02640 0.02858 Eigenvalues --- 0.02877 0.03208 0.03278 0.03604 0.03772 Eigenvalues --- 0.03966 0.04354 0.04489 0.05108 0.05946 Eigenvalues --- 0.07064 0.07584 0.09025 0.09601 0.10396 Eigenvalues --- 0.10958 0.11105 0.11228 0.12454 0.14298 Eigenvalues --- 0.14533 0.16623 0.17193 0.20651 0.24312 Eigenvalues --- 0.27765 0.28924 0.29543 0.30038 0.31865 Eigenvalues --- 0.33839 0.34370 0.34780 0.35783 0.36147 Eigenvalues --- 0.36298 0.36505 0.37440 0.39451 0.42144 Eigenvalues --- 0.44788 0.48881 0.54397 0.69351 0.72653 Eigenvalues --- 0.80693 0.98235 1.069921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16313 -0.01006 -0.01366 -0.00617 -0.04610 R6 R7 R8 R9 R10 1 0.22739 0.02113 0.01281 0.06566 -0.04667 R11 R12 R13 R14 R15 1 -0.00739 0.01290 0.14825 0.00087 0.17667 R16 R17 R18 R19 R20 1 0.00000 -0.14817 -0.00111 -0.14936 -0.02362 R21 R22 R23 R24 R25 1 -0.00601 0.03663 -0.00398 0.01837 -0.01024 R26 R27 R28 A1 A2 1 -0.00071 0.06048 -0.00569 0.04999 0.02722 A3 A4 A5 A6 A7 1 0.01246 0.03313 0.04159 0.02483 -0.00940 A8 A9 A10 A11 A12 1 -0.08984 -0.00629 -0.02588 0.03215 -0.02218 A13 A14 A15 A16 A17 1 0.00305 -0.03125 0.11447 0.02817 -0.03776 A18 A19 A20 A21 A22 1 -0.01037 -0.03507 0.01950 0.02106 -0.03509 A23 A24 A25 A26 A27 1 0.01153 0.03094 0.04530 0.01228 0.00377 A28 A29 A30 A31 A32 1 0.05470 -0.06087 0.03460 0.01790 -0.04809 A33 A34 A35 A36 A37 1 0.00022 0.22123 0.17761 0.05573 0.01055 A38 A39 A40 A41 A42 1 -0.00267 0.00561 -0.01964 -0.00025 0.08161 A43 A44 A45 A46 A47 1 -0.05879 -0.01154 -0.02714 0.26490 0.22901 A48 D1 D2 D3 D4 1 0.21045 0.02137 0.14973 0.10707 -0.16109 D5 D6 D7 D8 D9 1 -0.03272 -0.07539 0.04566 0.07096 0.07253 D10 D11 D12 D13 D14 1 -0.13717 -0.11187 -0.11029 -0.00661 -0.01564 D15 D16 D17 D18 D19 1 0.12670 0.11767 -0.05404 -0.00789 -0.01889 D20 D21 D22 D23 D24 1 0.02725 0.06043 0.05324 -0.02079 -0.01114 D25 D26 D27 D28 D29 1 -0.08093 -0.06095 0.02785 -0.07841 -0.04362 D30 D31 D32 D33 D34 1 0.01436 -0.03779 0.05295 0.00079 -0.16153 D35 D36 D37 D38 D39 1 0.01624 -0.12845 0.04932 0.15901 -0.01444 D40 D41 D42 D43 D44 1 0.11331 -0.06014 -0.13552 -0.11968 -0.13999 D45 D46 D47 D48 D49 1 0.03155 0.04739 0.02709 -0.13721 -0.05356 D50 D51 D52 D53 D54 1 -0.10294 -0.01929 -0.08813 -0.00447 -0.01458 D55 D56 D57 D58 D59 1 0.08171 0.05651 -0.07477 0.02151 -0.00369 D60 D61 D62 D63 D64 1 -0.06922 0.02707 0.00187 0.16255 0.12115 D65 D66 D67 D68 D69 1 0.12511 -0.00947 -0.05087 -0.04691 0.06144 D70 D71 D72 D73 D74 1 0.04752 -0.02950 0.11313 0.09921 0.02219 D75 D76 D77 1 0.07863 0.06471 -0.01231 RFO step: Lambda0=6.640228588D-08 Lambda=-1.81680890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165914 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66488 -0.00001 0.00000 -0.00014 -0.00014 2.66474 R2 2.06461 0.00000 0.00000 0.00003 0.00003 2.06463 R3 2.81216 0.00002 0.00000 -0.00006 -0.00006 2.81210 R4 2.06465 0.00000 0.00000 -0.00005 -0.00005 2.06460 R5 2.81227 -0.00002 0.00000 -0.00015 -0.00015 2.81211 R6 5.46521 -0.00003 0.00000 -0.00773 -0.00773 5.45747 R7 2.30653 -0.00011 0.00000 -0.00017 -0.00017 2.30636 R8 2.66375 0.00002 0.00000 0.00008 0.00008 2.66383 R9 4.57474 -0.00002 0.00000 -0.01199 -0.01199 4.56275 R10 5.09813 -0.00005 0.00000 -0.01336 -0.01335 5.08477 R11 2.30637 0.00007 0.00000 -0.00006 -0.00006 2.30631 R12 2.66382 0.00002 0.00000 -0.00003 -0.00004 2.66378 R13 4.56004 -0.00002 0.00000 0.00635 0.00635 4.56639 R14 5.08310 0.00002 0.00000 0.00509 0.00509 5.08820 R15 2.63935 0.00001 0.00000 0.00003 0.00003 2.63937 R16 2.07768 0.00000 0.00000 0.00002 0.00002 2.07771 R17 2.63520 -0.00001 0.00000 -0.00021 -0.00021 2.63499 R18 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R19 2.63513 -0.00002 0.00000 -0.00010 -0.00010 2.63503 R20 2.81513 0.00001 0.00000 0.00005 0.00005 2.81519 R21 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R22 2.12415 -0.00004 0.00000 -0.00001 0.00000 2.12415 R23 2.12812 -0.00001 0.00000 0.00003 0.00003 2.12815 R24 2.87628 0.00001 0.00000 -0.00010 -0.00010 2.87618 R25 2.81528 -0.00002 0.00000 0.00000 0.00000 2.81528 R26 2.08291 0.00000 0.00000 0.00002 0.00002 2.08293 R27 2.12399 -0.00004 0.00000 0.00015 0.00015 2.12414 R28 2.12819 0.00000 0.00000 -0.00008 -0.00008 2.12811 A1 2.19911 -0.00003 0.00000 -0.00052 -0.00052 2.19859 A2 1.86719 0.00001 0.00000 0.00014 0.00014 1.86733 A3 2.10138 0.00001 0.00000 0.00025 0.00025 2.10163 A4 2.19880 -0.00001 0.00000 0.00012 0.00012 2.19892 A5 1.86722 0.00001 0.00000 -0.00005 -0.00005 1.86717 A6 1.72458 -0.00001 0.00000 -0.00051 -0.00050 1.72408 A7 2.10130 0.00000 0.00000 0.00038 0.00039 2.10168 A8 2.22673 0.00002 0.00000 0.00088 0.00088 2.22760 A9 2.35371 -0.00001 0.00000 -0.00013 -0.00013 2.35358 A10 1.90336 0.00000 0.00000 0.00002 0.00002 1.90339 A11 2.02610 0.00001 0.00000 0.00011 0.00011 2.02621 A12 1.53943 0.00000 0.00000 -0.00062 -0.00062 1.53881 A13 2.35369 0.00001 0.00000 0.00012 0.00012 2.35381 A14 1.90341 -0.00002 0.00000 -0.00011 -0.00011 1.90330 A15 1.61157 0.00001 0.00000 0.00039 0.00039 1.61196 A16 2.02608 0.00001 0.00000 -0.00001 -0.00002 2.02607 A17 1.53860 0.00000 0.00000 0.00020 0.00020 1.53880 A18 1.88344 0.00001 0.00000 0.00000 0.00000 1.88344 A19 2.10143 -0.00001 0.00000 -0.00010 -0.00010 2.10133 A20 2.06133 0.00001 0.00000 0.00020 0.00020 2.06153 A21 2.10785 0.00000 0.00000 -0.00011 -0.00011 2.10774 A22 2.10128 0.00001 0.00000 0.00004 0.00004 2.10132 A23 2.06162 0.00000 0.00000 -0.00015 -0.00015 2.06147 A24 2.10772 0.00000 0.00000 0.00011 0.00011 2.10782 A25 2.08941 -0.00001 0.00000 -0.00037 -0.00037 2.08904 A26 2.10270 0.00000 0.00000 0.00001 0.00001 2.10271 A27 2.02208 0.00000 0.00000 0.00001 0.00002 2.02209 A28 1.92401 -0.00004 0.00000 0.00013 0.00013 1.92413 A29 1.87339 0.00001 0.00000 -0.00039 -0.00039 1.87300 A30 1.98117 0.00001 0.00000 -0.00002 -0.00002 1.98115 A31 1.85495 0.00000 0.00000 0.00003 0.00003 1.85498 A32 1.92021 0.00003 0.00000 0.00015 0.00016 1.92037 A33 1.90516 -0.00001 0.00000 0.00010 0.00010 1.90526 A34 1.86675 -0.00007 0.00000 -0.00274 -0.00274 1.86401 A35 2.19748 -0.00005 0.00000 -0.00225 -0.00225 2.19522 A36 2.08860 0.00000 0.00000 0.00058 0.00058 2.08918 A37 2.10295 0.00000 0.00000 -0.00018 -0.00018 2.10277 A38 2.02224 0.00000 0.00000 -0.00015 -0.00014 2.02209 A39 1.98128 -0.00001 0.00000 0.00006 0.00005 1.98133 A40 1.92061 0.00000 0.00000 -0.00001 -0.00001 1.92061 A41 1.90490 0.00000 0.00000 0.00036 0.00035 1.90525 A42 1.92411 -0.00001 0.00000 -0.00050 -0.00051 1.92361 A43 1.87275 0.00002 0.00000 0.00033 0.00033 1.87308 A44 1.85523 0.00000 0.00000 -0.00022 -0.00022 1.85500 A45 0.92628 -0.00002 0.00000 0.00183 0.00184 0.92812 A46 1.32329 -0.00005 0.00000 0.00257 0.00257 1.32586 A47 1.86201 -0.00005 0.00000 0.00341 0.00342 1.86543 A48 2.19321 -0.00006 0.00000 0.00341 0.00341 2.19662 D1 -0.00003 0.00000 0.00000 -0.00038 -0.00038 -0.00041 D2 2.63730 0.00000 0.00000 0.00065 0.00065 2.63795 D3 -2.63679 0.00000 0.00000 -0.00148 -0.00148 -2.63827 D4 -2.63812 0.00002 0.00000 -0.00023 -0.00023 -2.63835 D5 -0.00078 0.00002 0.00000 0.00080 0.00080 0.00002 D6 1.00832 0.00001 0.00000 -0.00133 -0.00133 1.00699 D7 3.13011 -0.00002 0.00000 -0.00081 -0.00081 3.12930 D8 -0.00937 -0.00001 0.00000 -0.00043 -0.00043 -0.00980 D9 -1.56017 -0.00002 0.00000 -0.00078 -0.00078 -1.56095 D10 0.45818 0.00001 0.00000 -0.00040 -0.00040 0.45777 D11 -2.68131 0.00001 0.00000 -0.00003 -0.00003 -2.68133 D12 2.05108 0.00001 0.00000 -0.00037 -0.00037 2.05071 D13 -3.12756 0.00000 0.00000 -0.00184 -0.00184 -3.12940 D14 0.01069 -0.00001 0.00000 -0.00092 -0.00092 0.00977 D15 -0.45640 0.00000 0.00000 -0.00097 -0.00097 -0.45736 D16 2.68185 -0.00002 0.00000 -0.00004 -0.00004 2.68181 D17 -2.23806 -0.00001 0.00000 -0.00086 -0.00086 -2.23892 D18 1.24536 -0.00003 0.00000 0.00131 0.00131 1.24666 D19 1.42007 0.00000 0.00000 -0.00166 -0.00166 1.41841 D20 -1.37970 -0.00002 0.00000 0.00051 0.00051 -1.37919 D21 -0.01655 0.00001 0.00000 0.00064 0.00064 -0.01590 D22 3.12240 -0.00001 0.00000 0.00137 0.00137 3.12378 D23 -1.61894 0.00001 0.00000 -0.00033 -0.00033 -1.61927 D24 1.83074 -0.00001 0.00000 0.00147 0.00147 1.83222 D25 0.01606 0.00000 0.00000 -0.00014 -0.00014 0.01591 D26 -3.12387 0.00001 0.00000 0.00015 0.00015 -3.12372 D27 1.61888 0.00001 0.00000 0.00034 0.00034 1.61922 D28 0.06875 -0.00001 0.00000 0.00166 0.00166 0.07041 D29 -1.83373 0.00001 0.00000 0.00176 0.00176 -1.83197 D30 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00001 D31 -2.97263 0.00000 0.00000 -0.00054 -0.00054 -2.97317 D32 2.97367 0.00000 0.00000 -0.00058 -0.00058 2.97309 D33 0.00050 0.00000 0.00000 -0.00059 -0.00059 -0.00009 D34 0.60040 0.00001 0.00000 -0.00095 -0.00095 0.59944 D35 -2.94881 0.00000 0.00000 -0.00026 -0.00026 -2.94907 D36 -2.71031 0.00001 0.00000 -0.00100 -0.00100 -2.71131 D37 0.02367 0.00000 0.00000 -0.00031 -0.00031 0.02336 D38 -0.59946 0.00000 0.00000 -0.00044 -0.00044 -0.59991 D39 2.94864 0.00001 0.00000 0.00054 0.00054 2.94918 D40 2.71120 0.00000 0.00000 -0.00045 -0.00045 2.71075 D41 -0.02388 0.00001 0.00000 0.00054 0.00054 -0.02335 D42 2.73465 0.00002 0.00000 0.00345 0.00345 2.73809 D43 -1.53535 0.00001 0.00000 0.00332 0.00333 -1.53202 D44 0.57150 0.00001 0.00000 0.00316 0.00316 0.57466 D45 -0.79532 0.00001 0.00000 0.00251 0.00251 -0.79281 D46 1.21787 -0.00001 0.00000 0.00239 0.00239 1.22026 D47 -2.95847 -0.00001 0.00000 0.00223 0.00223 -2.95624 D48 -0.73921 0.00000 0.00000 -0.00163 -0.00163 -0.74084 D49 -0.36137 0.00000 0.00000 -0.00349 -0.00349 -0.36486 D50 -2.76399 0.00001 0.00000 -0.00125 -0.00125 -2.76523 D51 -2.38615 0.00001 0.00000 -0.00311 -0.00310 -2.38925 D52 1.45879 0.00001 0.00000 -0.00146 -0.00146 1.45733 D53 1.83663 0.00001 0.00000 -0.00332 -0.00332 1.83332 D54 0.00341 -0.00001 0.00000 -0.00444 -0.00444 -0.00103 D55 2.16915 -0.00003 0.00000 -0.00507 -0.00507 2.16408 D56 -2.08450 -0.00002 0.00000 -0.00514 -0.00514 -2.08964 D57 -2.16180 0.00002 0.00000 -0.00471 -0.00471 -2.16651 D58 0.00394 0.00000 0.00000 -0.00534 -0.00534 -0.00140 D59 2.03347 0.00000 0.00000 -0.00541 -0.00541 2.02807 D60 2.09226 0.00000 0.00000 -0.00489 -0.00489 2.08737 D61 -2.02519 -0.00002 0.00000 -0.00552 -0.00552 -2.03071 D62 0.00435 -0.00001 0.00000 -0.00558 -0.00558 -0.00124 D63 -0.57669 0.00000 0.00000 0.00365 0.00366 -0.57304 D64 -2.74052 0.00002 0.00000 0.00402 0.00401 -2.73651 D65 1.52944 0.00001 0.00000 0.00436 0.00436 1.53380 D66 2.95430 0.00001 0.00000 0.00301 0.00301 2.95731 D67 0.79047 0.00002 0.00000 0.00338 0.00337 0.79384 D68 -1.22275 0.00001 0.00000 0.00372 0.00372 -1.21903 D69 -1.49412 -0.00003 0.00000 -0.00031 -0.00031 -1.49443 D70 -1.45610 -0.00002 0.00000 -0.00108 -0.00107 -1.45718 D71 -1.83023 0.00001 0.00000 -0.00378 -0.00379 -1.83401 D72 0.70437 -0.00005 0.00000 -0.00061 -0.00061 0.70377 D73 0.74239 -0.00004 0.00000 -0.00137 -0.00137 0.74102 D74 0.36827 -0.00001 0.00000 -0.00408 -0.00409 0.36418 D75 2.72860 -0.00003 0.00000 -0.00060 -0.00060 2.72800 D76 2.76662 -0.00002 0.00000 -0.00137 -0.00136 2.76525 D77 2.39249 0.00001 0.00000 -0.00407 -0.00408 2.38842 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010243 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-8.753074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605953 -3.458804 -0.438970 2 6 0 -0.757894 -3.101396 -0.463792 3 1 0 1.109126 -4.015433 0.355174 4 1 0 -1.496379 -3.332863 0.307381 5 6 0 -0.863864 -1.846082 -1.255889 6 8 0 -1.779968 -1.107902 -1.580547 7 6 0 1.340884 -2.423905 -1.215697 8 8 0 2.511652 -2.232503 -1.502331 9 8 0 0.420102 -1.474715 -1.703764 10 6 0 -1.391533 -5.586279 -1.071624 11 6 0 -0.040636 -5.940140 -1.046735 12 1 0 -2.107509 -6.076240 -0.396227 13 1 0 0.319547 -6.712009 -0.351518 14 6 0 0.857621 -5.155183 -1.768761 15 6 0 0.428935 -4.536062 -3.054148 16 1 0 1.944292 -5.283227 -1.635697 17 1 0 1.066469 -3.639761 -3.285850 18 1 0 0.629301 -5.285576 -3.870444 19 6 0 -1.764369 -4.468344 -1.816939 20 6 0 -1.042986 -4.149740 -3.080883 21 1 0 -1.150282 -3.057702 -3.324648 22 1 0 -2.778148 -4.046131 -1.722495 23 1 0 -1.557357 -4.710598 -3.910984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410119 0.000000 3 H 1.092558 2.234263 0.000000 4 H 2.234435 1.092541 2.693853 0.000000 5 C 2.329934 1.488107 3.345788 2.248201 0.000000 6 O 3.538723 2.503157 4.532948 2.931748 1.220475 7 C 1.488102 2.330069 2.248179 3.346047 2.279563 8 O 2.503246 3.538851 2.931935 4.533229 3.406488 9 O 2.360266 2.360359 3.342039 3.342202 1.409636 10 C 2.986025 2.635450 3.279726 2.643961 3.781727 11 C 2.635239 2.985423 2.644202 3.278828 4.181240 12 H 3.770367 3.267372 3.893362 2.897354 4.492205 13 H 3.266958 3.769616 2.897304 3.892346 5.088771 14 C 2.170111 2.920765 2.423506 3.629398 3.765195 15 C 2.833898 3.190105 3.515280 4.056402 3.484402 16 H 2.559653 3.665454 2.503671 4.406550 4.454655 17 H 2.889558 3.403255 3.660601 4.424215 3.326291 18 H 3.887500 4.277876 4.438394 5.077974 4.571166 19 C 2.921711 2.170839 3.630451 2.423607 2.828771 20 C 3.190000 2.833632 4.056614 3.514710 2.944407 21 H 3.401821 2.887970 4.423038 3.658843 2.414503 22 H 3.666678 2.560914 4.407782 2.504412 2.953374 23 H 4.278058 3.887390 5.078729 4.438071 3.966852 6 7 8 9 10 6 O 0.000000 7 C 3.406566 0.000000 8 O 4.437212 1.220447 0.000000 9 O 2.233840 1.409613 2.233697 0.000000 10 C 4.523908 4.181802 5.164124 4.537243 0.000000 11 C 5.163405 3.781674 4.524193 4.536958 1.396696 12 H 5.118034 5.089449 6.110190 5.410407 1.099475 13 H 6.109377 4.491967 5.118170 5.409984 2.171086 14 C 4.834540 2.828304 3.368807 3.706952 2.393854 15 C 4.336246 2.944955 3.471633 3.345962 2.889197 16 H 5.595220 2.952325 3.105898 4.102749 3.396725 17 H 4.173796 2.416432 2.692559 2.758299 3.838424 18 H 5.338648 3.967769 4.297960 4.388727 3.465197 19 C 3.368782 3.766141 4.835527 3.707632 1.394375 20 C 3.470869 3.484288 4.336252 3.345571 2.494444 21 H 2.690746 3.324948 4.172716 2.756668 3.395294 22 H 3.106396 4.455881 5.596400 4.103819 2.172186 23 H 4.296499 4.570923 5.338483 4.387836 2.975951 11 12 13 14 15 11 C 0.000000 12 H 2.171093 0.000000 13 H 1.099472 2.509343 0.000000 14 C 1.394398 3.394730 2.172972 0.000000 15 C 2.494321 3.983747 3.471443 1.489733 0.000000 16 H 2.172176 4.310713 2.516014 1.102250 2.206029 17 H 3.395741 4.935634 4.313571 2.154456 1.124051 18 H 2.974996 4.492824 3.809658 2.118066 1.126169 19 C 2.393878 2.172901 3.394731 2.710885 2.519097 20 C 2.889290 3.471598 3.983861 2.518906 1.522008 21 H 3.837792 4.313178 4.934962 3.294220 2.180056 22 H 3.396747 2.515967 4.310707 3.801440 3.506951 23 H 3.466430 3.810665 4.494242 3.258664 2.170250 16 17 18 19 20 16 H 0.000000 17 H 2.488886 0.000000 18 H 2.592932 1.800436 0.000000 19 C 3.801453 3.295131 3.257976 0.000000 20 C 3.506734 2.179883 2.170270 1.489784 0.000000 21 H 4.169161 2.292222 2.903142 2.154112 1.124047 22 H 4.882558 4.170166 4.214334 1.102239 2.206069 23 H 4.215018 2.902058 2.261353 2.118151 1.126146 21 22 23 21 H 0.000000 22 H 2.488741 0.000000 23 H 1.800434 2.592553 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 -0.292341 -0.705167 -1.099991 2 6 0 -0.291763 0.704952 -1.100132 3 1 0 0.065593 -1.347118 -1.908362 4 1 0 0.066940 1.346734 -1.908273 5 6 0 -1.424531 1.140109 -0.238774 6 8 0 -1.884645 2.219189 0.098037 7 6 0 -1.425421 -1.139453 -0.238613 8 8 0 -1.886525 -2.218023 0.098377 9 8 0 -2.077258 0.000605 0.273622 10 6 0 2.307182 0.697659 -0.663064 11 6 0 2.306442 -0.699036 -0.663216 12 1 0 2.916096 1.253745 -1.390276 13 1 0 2.914779 -1.255598 -1.390543 14 6 0 1.369847 -1.355689 0.134243 15 6 0 0.965290 -0.761225 1.438946 16 1 0 1.210586 -2.441443 0.030663 17 1 0 -0.045474 -1.146139 1.745031 18 1 0 1.692339 -1.130839 2.215503 19 6 0 1.371254 1.355196 0.134412 20 6 0 0.965339 0.760784 1.438775 21 1 0 -0.045737 1.146082 1.743325 22 1 0 1.213088 2.441114 0.030993 23 1 0 1.691437 1.130513 2.216134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201910 0.8809598 0.6754990 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 424.7477961755 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= 0.970D+00 DiagD=T ESCF= 228.254146 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.961843 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 7.979368 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.259399 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198925 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318601 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.369D-02 DiagD=F ESCF= -1.459108 Diff=-0.141D+00 RMSDP= 0.297D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373237 Diff= 0.859D-01 RMSDP= 0.188D-03. It= 9 PL= 0.854D-03 DiagD=F ESCF= -1.373890 Diff=-0.653D-03 RMSDP= 0.240D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374578 Diff=-0.688D-03 RMSDP= 0.356D-04. It= 11 PL= 0.908D-04 DiagD=F ESCF= -1.374216 Diff= 0.361D-03 RMSDP= 0.220D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= -1.374225 Diff=-0.809D-05 RMSDP= 0.361D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374239 Diff=-0.141D-04 RMSDP= 0.637D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374232 Diff= 0.677D-05 RMSDP= 0.424D-05. It= 15 PL= 0.747D-05 DiagD=F ESCF= -1.374232 Diff=-0.276D-06 RMSDP= 0.839D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.374233 Diff=-0.699D-06 RMSDP= 0.121D-05. It= 17 PL= 0.212D-05 DiagD=F ESCF= -1.374232 Diff= 0.377D-06 RMSDP= 0.757D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374232 Diff=-0.909D-08 RMSDP= 0.145D-05. It= 19 PL= 0.338D-06 DiagD=F ESCF= -1.374233 Diff=-0.213D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.426D-06 DiagD=F ESCF= -1.374233 Diff= 0.108D-07 RMSDP= 0.153D-06. It= 21 PL= 0.344D-06 DiagD=F ESCF= -1.374233 Diff= 0.770D-09 RMSDP= 0.712D-06. It= 22 PL= 0.272D-06 DiagD=F ESCF= -1.374233 Diff=-0.547D-08 RMSDP= 0.623D-07. Energy= -0.050503103721 NIter= 23. Dipole moment= 2.074014 -0.000877 -0.700391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038480 -0.000054141 0.000037168 2 6 0.000008270 0.000012800 -0.000009288 3 1 0.000016549 -0.000000324 -0.000002334 4 1 0.000002891 0.000008440 0.000004487 5 6 -0.000004468 -0.000028486 0.000024525 6 8 -0.000052395 0.000062217 -0.000013423 7 6 -0.000076015 -0.000014270 0.000004445 8 8 0.000132178 0.000004803 -0.000009972 9 8 -0.000032106 0.000020813 -0.000005648 10 6 -0.000061341 0.000035398 -0.000001150 11 6 0.000046409 -0.000012213 -0.000002606 12 1 -0.000000168 -0.000003725 0.000002003 13 1 0.000003402 0.000001848 0.000002306 14 6 0.000060777 -0.000034378 0.000011012 15 6 0.000020239 0.000024424 -0.000010184 16 1 0.000000065 -0.000001088 -0.000007495 17 1 -0.000019377 -0.000009810 0.000005654 18 1 -0.000009833 0.000002938 0.000003945 19 6 0.000031446 -0.000026566 -0.000013737 20 6 -0.000084569 0.000024292 0.000023190 21 1 0.000035532 -0.000017918 -0.000047264 22 1 0.000013624 0.000013224 0.000006734 23 1 0.000007367 -0.000008278 -0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132178 RMS 0.000031503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117170 RMS 0.000017637 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.22197 0.00080 0.00250 0.00421 0.00647 Eigenvalues --- 0.00820 0.01110 0.01375 0.01490 0.01568 Eigenvalues --- 0.01867 0.02170 0.02624 0.02639 0.02859 Eigenvalues --- 0.02877 0.03202 0.03280 0.03600 0.03771 Eigenvalues --- 0.03969 0.04360 0.04510 0.05099 0.05932 Eigenvalues --- 0.07094 0.07605 0.09168 0.09648 0.10395 Eigenvalues --- 0.10964 0.11110 0.11230 0.12465 0.14310 Eigenvalues --- 0.14637 0.16668 0.17288 0.20708 0.24324 Eigenvalues --- 0.27798 0.28928 0.29556 0.30096 0.31878 Eigenvalues --- 0.33848 0.34399 0.34794 0.35800 0.36163 Eigenvalues --- 0.36316 0.36506 0.37448 0.39462 0.42156 Eigenvalues --- 0.44816 0.48898 0.54537 0.69357 0.72666 Eigenvalues --- 0.80799 0.98341 1.071141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16385 -0.01001 -0.01311 -0.00624 -0.04612 R6 R7 R8 R9 R10 1 0.22714 0.02022 0.01302 0.06351 -0.05102 R11 R12 R13 R14 R15 1 -0.00703 0.01299 0.14610 0.00159 0.17763 R16 R17 R18 R19 R20 1 0.00000 -0.14884 -0.00112 -0.15009 -0.02355 R21 R22 R23 R24 R25 1 -0.00599 0.03615 -0.00417 0.01911 -0.01080 R26 R27 R28 A1 A2 1 -0.00071 0.06034 -0.00569 0.04997 0.02737 A3 A4 A5 A6 A7 1 0.01241 0.03338 0.04169 0.02504 -0.00938 A8 A9 A10 A11 A12 1 -0.09036 -0.00546 -0.02584 0.03128 -0.02216 A13 A14 A15 A16 A17 1 0.00307 -0.03143 0.11588 0.02832 -0.04053 A18 A19 A20 A21 A22 1 -0.01050 -0.03538 0.01964 0.02122 -0.03526 A23 A24 A25 A26 A27 1 0.01152 0.03109 0.04534 0.01235 0.00375 A28 A29 A30 A31 A32 1 0.05402 -0.06112 0.03466 0.01872 -0.04836 A33 A34 A35 A36 A37 1 0.00062 0.22041 0.17634 0.05562 0.01059 A38 A39 A40 A41 A42 1 -0.00266 0.00554 -0.02070 -0.00019 0.08231 A43 A44 A45 A46 A47 1 -0.05853 -0.01133 -0.02692 0.26475 0.22867 A48 D1 D2 D3 D4 1 0.21031 0.02130 0.15071 0.10735 -0.16113 D5 D6 D7 D8 D9 1 -0.03171 -0.07508 0.04376 0.06970 0.07375 D10 D11 D12 D13 D14 1 -0.13914 -0.11320 -0.10915 -0.00727 -0.01607 D15 D16 D17 D18 D19 1 0.12710 0.11831 -0.05388 -0.00839 -0.01861 D20 D21 D22 D23 D24 1 0.02688 0.06004 0.05306 -0.02207 -0.01136 D25 D26 D27 D28 D29 1 -0.07994 -0.05945 0.02937 -0.08066 -0.04560 D30 D31 D32 D33 D34 1 0.01403 -0.03801 0.05259 0.00056 -0.16163 D35 D36 D37 D38 D39 1 0.01634 -0.12862 0.04936 0.15930 -0.01389 D40 D41 D42 D43 D44 1 0.11375 -0.05944 -0.13640 -0.12010 -0.14005 D45 D46 D47 D48 D49 1 0.03044 0.04674 0.02679 -0.13537 -0.05166 D50 D51 D52 D53 D54 1 -0.10090 -0.01719 -0.08688 -0.00317 -0.01477 D55 D56 D57 D58 D59 1 0.08155 0.05602 -0.07393 0.02240 -0.00313 D60 D61 D62 D63 D64 1 -0.06942 0.02690 0.00137 0.16284 0.12239 D65 D66 D67 D68 D69 1 0.12556 -0.00939 -0.04984 -0.04667 0.06098 D70 D71 D72 D73 D74 1 0.04727 -0.03046 0.11227 0.09857 0.02084 D75 D76 D77 1 0.07853 0.06483 -0.01290 RFO step: Lambda0=9.594685463D-10 Lambda=-4.12423106D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053883 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66474 0.00001 0.00000 0.00000 0.00000 2.66474 R2 2.06463 0.00001 0.00000 0.00000 0.00000 2.06463 R3 2.81210 0.00003 0.00000 0.00004 0.00004 2.81215 R4 2.06460 0.00000 0.00000 0.00004 0.00004 2.06464 R5 2.81211 0.00001 0.00000 0.00004 0.00004 2.81215 R6 5.45747 0.00000 0.00000 0.00222 0.00222 5.45969 R7 2.30636 0.00006 0.00000 0.00009 0.00009 2.30645 R8 2.66383 0.00000 0.00000 0.00004 0.00004 2.66387 R9 4.56275 0.00000 0.00000 0.00272 0.00272 4.56547 R10 5.08477 0.00003 0.00000 0.00476 0.00476 5.08953 R11 2.30631 0.00012 0.00000 0.00015 0.00015 2.30646 R12 2.66378 0.00004 0.00000 0.00010 0.00010 2.66388 R13 4.56639 -0.00001 0.00000 -0.00002 -0.00002 4.56638 R14 5.08820 0.00002 0.00000 -0.00054 -0.00054 5.08766 R15 2.63937 0.00007 0.00000 0.00017 0.00017 2.63954 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R17 2.63499 0.00000 0.00000 0.00001 0.00001 2.63500 R18 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R19 2.63503 0.00000 0.00000 -0.00003 -0.00003 2.63500 R20 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R21 2.08295 0.00000 0.00000 -0.00004 -0.00004 2.08291 R22 2.12415 -0.00002 0.00000 -0.00008 -0.00008 2.12406 R23 2.12815 -0.00001 0.00000 -0.00002 -0.00002 2.12813 R24 2.87618 0.00004 0.00000 0.00014 0.00014 2.87632 R25 2.81528 -0.00002 0.00000 -0.00010 -0.00010 2.81518 R26 2.08293 -0.00001 0.00000 -0.00001 -0.00001 2.08292 R27 2.12414 0.00000 0.00000 -0.00005 -0.00005 2.12409 R28 2.12811 0.00000 0.00000 0.00002 0.00002 2.12812 A1 2.19859 0.00002 0.00000 0.00034 0.00034 2.19893 A2 1.86733 -0.00001 0.00000 -0.00011 -0.00011 1.86722 A3 2.10163 -0.00001 0.00000 -0.00013 -0.00013 2.10150 A4 2.19892 -0.00001 0.00000 -0.00014 -0.00014 2.19878 A5 1.86717 0.00002 0.00000 0.00016 0.00016 1.86734 A6 1.72408 0.00000 0.00000 -0.00068 -0.00068 1.72340 A7 2.10168 0.00000 0.00000 -0.00026 -0.00026 2.10143 A8 2.22760 0.00001 0.00000 0.00091 0.00091 2.22851 A9 2.35358 0.00002 0.00000 0.00015 0.00015 2.35373 A10 1.90339 -0.00001 0.00000 -0.00013 -0.00013 1.90326 A11 2.02621 -0.00002 0.00000 -0.00002 -0.00002 2.02619 A12 1.53881 -0.00001 0.00000 -0.00102 -0.00102 1.53780 A13 2.35381 -0.00001 0.00000 -0.00018 -0.00018 2.35363 A14 1.90330 -0.00001 0.00000 0.00003 0.00003 1.90333 A15 1.61196 0.00002 0.00000 0.00009 0.00009 1.61205 A16 2.02607 0.00002 0.00000 0.00016 0.00016 2.02622 A17 1.53880 0.00000 0.00000 0.00062 0.00062 1.53942 A18 1.88344 0.00001 0.00000 0.00004 0.00004 1.88348 A19 2.10133 -0.00001 0.00000 -0.00008 -0.00008 2.10125 A20 2.06153 0.00001 0.00000 0.00001 0.00001 2.06154 A21 2.10774 0.00000 0.00000 0.00007 0.00007 2.10781 A22 2.10132 0.00001 0.00000 -0.00004 -0.00004 2.10128 A23 2.06147 0.00000 0.00000 0.00007 0.00007 2.06153 A24 2.10782 0.00000 0.00000 -0.00004 -0.00004 2.10778 A25 2.08904 -0.00002 0.00000 -0.00007 -0.00007 2.08897 A26 2.10271 0.00002 0.00000 0.00024 0.00024 2.10294 A27 2.02209 0.00001 0.00000 0.00003 0.00003 2.02212 A28 1.92413 -0.00002 0.00000 -0.00001 0.00000 1.92413 A29 1.87300 -0.00001 0.00000 -0.00009 -0.00009 1.87291 A30 1.98115 0.00003 0.00000 0.00015 0.00015 1.98131 A31 1.85498 0.00001 0.00000 0.00012 0.00012 1.85509 A32 1.92037 0.00000 0.00000 -0.00006 -0.00006 1.92031 A33 1.90526 -0.00002 0.00000 -0.00013 -0.00013 1.90513 A34 1.86401 -0.00002 0.00000 0.00000 0.00000 1.86401 A35 2.19522 -0.00001 0.00000 0.00016 0.00016 2.19538 A36 2.08918 0.00001 0.00000 -0.00006 -0.00006 2.08912 A37 2.10277 0.00000 0.00000 0.00006 0.00006 2.10284 A38 2.02209 -0.00001 0.00000 -0.00002 -0.00002 2.02207 A39 1.98133 -0.00002 0.00000 -0.00007 -0.00007 1.98126 A40 1.92061 0.00000 0.00000 -0.00045 -0.00045 1.92016 A41 1.90525 -0.00001 0.00000 -0.00018 -0.00018 1.90507 A42 1.92361 0.00002 0.00000 0.00071 0.00071 1.92432 A43 1.87308 0.00001 0.00000 -0.00002 -0.00002 1.87306 A44 1.85500 0.00000 0.00000 0.00001 0.00001 1.85502 A45 0.92812 0.00002 0.00000 -0.00057 -0.00057 0.92755 A46 1.32586 -0.00001 0.00000 -0.00071 -0.00071 1.32515 A47 1.86543 -0.00001 0.00000 -0.00090 -0.00090 1.86453 A48 2.19662 0.00001 0.00000 -0.00150 -0.00149 2.19513 D1 -0.00041 -0.00001 0.00000 0.00047 0.00047 0.00006 D2 2.63795 0.00000 0.00000 -0.00006 -0.00006 2.63789 D3 -2.63827 0.00000 0.00000 0.00006 0.00006 -2.63821 D4 -2.63835 0.00000 0.00000 0.00034 0.00034 -2.63801 D5 0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00018 D6 1.00699 0.00000 0.00000 -0.00007 -0.00007 1.00691 D7 3.12930 0.00000 0.00000 -0.00027 -0.00027 3.12904 D8 -0.00980 0.00000 0.00000 0.00009 0.00009 -0.00971 D9 -1.56095 0.00000 0.00000 -0.00059 -0.00059 -1.56154 D10 0.45777 0.00000 0.00000 -0.00056 -0.00056 0.45721 D11 -2.68133 0.00000 0.00000 -0.00020 -0.00020 -2.68153 D12 2.05071 -0.00001 0.00000 -0.00089 -0.00089 2.04982 D13 -3.12940 0.00000 0.00000 0.00066 0.00066 -3.12874 D14 0.00977 0.00000 0.00000 0.00024 0.00024 0.01002 D15 -0.45736 0.00000 0.00000 0.00019 0.00019 -0.45717 D16 2.68181 0.00000 0.00000 -0.00023 -0.00023 2.68158 D17 -2.23892 -0.00001 0.00000 -0.00034 -0.00034 -2.23927 D18 1.24666 -0.00003 0.00000 0.00060 0.00060 1.24726 D19 1.41841 0.00000 0.00000 -0.00031 -0.00031 1.41810 D20 -1.37919 -0.00002 0.00000 0.00063 0.00063 -1.37856 D21 -0.01590 0.00000 0.00000 -0.00019 -0.00019 -0.01609 D22 3.12378 0.00000 0.00000 -0.00051 -0.00051 3.12326 D23 -1.61927 0.00001 0.00000 0.00022 0.00022 -1.61905 D24 1.83222 -0.00002 0.00000 0.00111 0.00111 1.83333 D25 0.01591 0.00000 0.00000 0.00006 0.00006 0.01598 D26 -3.12372 -0.00001 0.00000 0.00035 0.00035 -3.12337 D27 1.61922 0.00001 0.00000 0.00037 0.00037 1.61959 D28 0.07041 -0.00002 0.00000 0.00049 0.00049 0.07090 D29 -1.83197 -0.00001 0.00000 0.00044 0.00044 -1.83152 D30 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D31 -2.97317 0.00000 0.00000 -0.00003 -0.00003 -2.97320 D32 2.97309 0.00001 0.00000 -0.00006 -0.00006 2.97302 D33 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00009 D34 0.59944 0.00000 0.00000 0.00014 0.00014 0.59958 D35 -2.94907 0.00000 0.00000 0.00009 0.00009 -2.94898 D36 -2.71131 0.00000 0.00000 0.00016 0.00016 -2.71116 D37 0.02336 0.00001 0.00000 0.00011 0.00011 0.02346 D38 -0.59991 0.00001 0.00000 0.00023 0.00023 -0.59968 D39 2.94918 0.00001 0.00000 -0.00031 -0.00031 2.94887 D40 2.71075 0.00001 0.00000 0.00030 0.00030 2.71105 D41 -0.02335 0.00001 0.00000 -0.00024 -0.00024 -0.02359 D42 2.73809 0.00000 0.00000 -0.00045 -0.00045 2.73765 D43 -1.53202 0.00000 0.00000 -0.00036 -0.00036 -1.53238 D44 0.57466 -0.00001 0.00000 -0.00048 -0.00048 0.57418 D45 -0.79281 0.00000 0.00000 0.00012 0.00012 -0.79269 D46 1.22026 0.00000 0.00000 0.00021 0.00021 1.22047 D47 -2.95624 0.00000 0.00000 0.00008 0.00008 -2.95616 D48 -0.74084 -0.00003 0.00000 -0.00069 -0.00069 -0.74153 D49 -0.36486 0.00000 0.00000 -0.00071 -0.00071 -0.36556 D50 -2.76523 -0.00002 0.00000 -0.00064 -0.00064 -2.76588 D51 -2.38925 0.00001 0.00000 -0.00067 -0.00067 -2.38992 D52 1.45733 -0.00001 0.00000 -0.00053 -0.00053 1.45680 D53 1.83332 0.00003 0.00000 -0.00055 -0.00055 1.83276 D54 -0.00103 0.00000 0.00000 0.00052 0.00052 -0.00051 D55 2.16408 0.00001 0.00000 0.00106 0.00106 2.16513 D56 -2.08964 0.00000 0.00000 0.00071 0.00071 -2.08893 D57 -2.16651 0.00001 0.00000 0.00046 0.00046 -2.16605 D58 -0.00140 0.00002 0.00000 0.00099 0.00099 -0.00041 D59 2.02807 0.00001 0.00000 0.00065 0.00065 2.02871 D60 2.08737 0.00000 0.00000 0.00042 0.00042 2.08779 D61 -2.03071 0.00001 0.00000 0.00096 0.00096 -2.02975 D62 -0.00124 0.00000 0.00000 0.00061 0.00061 -0.00063 D63 -0.57304 0.00000 0.00000 -0.00039 -0.00039 -0.57343 D64 -2.73651 0.00000 0.00000 -0.00030 -0.00030 -2.73681 D65 1.53380 -0.00001 0.00000 -0.00067 -0.00067 1.53313 D66 2.95731 0.00000 0.00000 -0.00037 -0.00037 2.95695 D67 0.79384 0.00000 0.00000 -0.00028 -0.00028 0.79357 D68 -1.21903 -0.00002 0.00000 -0.00065 -0.00065 -1.21968 D69 -1.49443 -0.00002 0.00000 -0.00065 -0.00065 -1.49508 D70 -1.45718 -0.00002 0.00000 -0.00134 -0.00134 -1.45851 D71 -1.83401 -0.00001 0.00000 -0.00105 -0.00105 -1.83506 D72 0.70377 -0.00003 0.00000 -0.00055 -0.00055 0.70321 D73 0.74102 -0.00003 0.00000 -0.00124 -0.00124 0.73979 D74 0.36418 -0.00002 0.00000 -0.00095 -0.00095 0.36323 D75 2.72800 -0.00001 0.00000 -0.00021 -0.00021 2.72779 D76 2.76525 0.00000 0.00000 -0.00089 -0.00089 2.76436 D77 2.38842 0.00000 0.00000 -0.00060 -0.00060 2.38781 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002381 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-2.057348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605632 -3.458854 -0.439025 2 6 0 -0.758221 -3.101450 -0.463594 3 1 0 1.109242 -4.015582 0.354769 4 1 0 -1.496405 -3.332761 0.307944 5 6 0 -0.864546 -1.845944 -1.255380 6 8 0 -1.780668 -1.107379 -1.579287 7 6 0 1.340292 -2.423839 -1.215899 8 8 0 2.511135 -2.232362 -1.502517 9 8 0 0.419312 -1.474596 -1.703643 10 6 0 -1.391440 -5.585849 -1.071578 11 6 0 -0.040591 -5.940253 -1.046821 12 1 0 -2.107462 -6.075538 -0.396031 13 1 0 0.319351 -6.712155 -0.351514 14 6 0 0.857942 -5.155776 -1.768994 15 6 0 0.429222 -4.536393 -3.054274 16 1 0 1.944585 -5.283893 -1.635969 17 1 0 1.066837 -3.640182 -3.285883 18 1 0 0.629361 -5.285906 -3.870611 19 6 0 -1.763953 -4.467840 -1.816957 20 6 0 -1.042708 -4.149811 -3.081062 21 1 0 -1.149350 -3.057959 -3.325811 22 1 0 -2.777513 -4.045134 -1.722407 23 1 0 -1.557098 -4.711140 -3.910844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410119 0.000000 3 H 1.092556 2.234451 0.000000 4 H 2.234373 1.092562 2.694037 0.000000 5 C 2.330093 1.488128 3.346005 2.248078 0.000000 6 O 3.538935 2.503296 4.533189 2.931684 1.220522 7 C 1.488125 2.329995 2.248117 3.345906 2.279656 8 O 2.503246 3.538836 2.931670 4.533103 3.406702 9 O 2.360350 2.360288 3.342106 3.342041 1.409657 10 C 2.985386 2.634929 3.279271 2.643957 3.781308 11 C 2.635216 2.985624 2.644037 3.279298 4.181598 12 H 3.769584 3.266530 3.892853 2.896860 4.491412 13 H 3.267046 3.769737 2.897287 3.892578 5.089066 14 C 2.170720 2.921696 2.423544 3.630428 3.766398 15 C 2.834032 3.190721 3.515003 4.057250 3.485451 16 H 2.560516 3.666426 2.503886 4.407508 4.455958 17 H 2.889670 3.403878 3.660201 4.424965 3.327532 18 H 3.887733 4.278434 4.438226 5.078778 4.572147 19 C 2.920904 2.170279 3.629901 2.423880 2.828186 20 C 3.189797 2.833926 4.056334 3.515505 2.944937 21 H 3.402089 2.889145 4.423228 3.660620 2.415942 22 H 3.665579 2.559823 4.407086 2.504205 2.951948 23 H 4.277750 3.887524 5.078250 4.438669 3.967425 6 7 8 9 10 6 O 0.000000 7 C 3.406686 0.000000 8 O 4.437461 1.220527 0.000000 9 O 2.233882 1.409667 2.233917 0.000000 10 C 4.523932 4.181088 5.163494 4.536599 0.000000 11 C 5.164112 3.781612 4.524093 4.537071 1.396784 12 H 5.117567 5.088624 6.109480 5.409538 1.099476 13 H 6.109912 4.492120 5.118327 5.410201 2.171143 14 C 4.836090 2.828791 3.369036 3.707796 2.393965 15 C 4.337895 2.944920 3.471436 3.346476 2.889160 16 H 5.596784 2.953225 3.106546 4.103874 3.396877 17 H 4.175625 2.416423 2.692275 2.759082 3.838214 18 H 5.340271 3.967915 4.298031 4.389300 3.465283 19 C 3.368896 3.765043 4.834523 3.706615 1.394382 20 C 3.472219 3.483748 4.335690 3.345379 2.494363 21 H 2.693263 3.324477 4.171949 2.756658 3.395644 22 H 3.105574 4.454377 5.595024 4.102160 2.172229 23 H 4.298050 4.570486 5.338061 4.387841 2.975565 11 12 13 14 15 11 C 0.000000 12 H 2.171125 0.000000 13 H 1.099474 2.509320 0.000000 14 C 1.394381 3.394791 2.172935 0.000000 15 C 2.494276 3.983715 3.471443 1.489758 0.000000 16 H 2.172286 4.310827 2.516176 1.102226 2.206053 17 H 3.395603 4.935420 4.313499 2.154441 1.124006 18 H 2.975029 4.492931 3.809768 2.118013 1.126158 19 C 2.393968 2.172952 3.394795 2.711068 2.519060 20 C 2.889300 3.471530 3.983873 2.519118 1.522084 21 H 3.838067 4.313626 4.935248 3.294501 2.179768 22 H 3.396856 2.516104 4.310791 3.801609 3.506901 23 H 3.465997 3.810300 4.493767 3.258471 2.170187 16 17 18 19 20 16 H 0.000000 17 H 2.488864 0.000000 18 H 2.592961 1.800472 0.000000 19 C 3.801572 3.294864 3.258017 0.000000 20 C 3.506901 2.179874 2.170234 1.489731 0.000000 21 H 4.169267 2.291738 2.902476 2.154563 1.124018 22 H 4.882644 4.169829 4.214391 1.102236 2.206003 23 H 4.214841 2.902164 2.261101 2.118099 1.126155 21 22 23 21 H 0.000000 22 H 2.489244 0.000000 23 H 1.800425 2.592727 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 0.291678 0.704752 -1.100194 2 6 0 0.292554 -0.705366 -1.099825 3 1 0 -0.066772 1.346342 -1.908621 4 1 0 -0.065093 -1.347694 -1.908030 5 6 0 1.425721 -1.139285 -0.238331 6 8 0 1.887295 -2.217813 0.098422 7 6 0 1.424187 1.140370 -0.238697 8 8 0 1.884217 2.219647 0.097786 9 8 0 2.077117 0.001057 0.273951 10 6 0 -2.305917 -0.700214 -0.663045 11 6 0 -2.307149 0.696570 -0.663857 12 1 0 -2.913866 -1.257426 -1.390204 13 1 0 -2.916008 1.251892 -1.391698 14 6 0 -1.371779 1.354998 0.133547 15 6 0 -0.966605 0.761557 1.438553 16 1 0 -1.213690 2.440849 0.029441 17 1 0 0.043648 1.147773 1.744522 18 1 0 -1.694234 1.130626 2.214810 19 6 0 -1.369317 -1.356068 0.135037 20 6 0 -0.964851 -0.760526 1.439275 21 1 0 0.046482 -1.143963 1.745213 22 1 0 -1.209483 -2.441792 0.032167 23 1 0 -1.691154 -1.130471 2.216352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200588 0.8809388 0.6754762 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 424.7371844503 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= 0.970D+00 DiagD=T ESCF= 228.267716 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.965358 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 7.979154 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.261647 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199033 Diff= 0.206D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318644 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459053 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373242 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.854D-03 DiagD=F ESCF= -1.373894 Diff=-0.652D-03 RMSDP= 0.240D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374581 Diff=-0.687D-03 RMSDP= 0.356D-04. It= 11 PL= 0.906D-04 DiagD=F ESCF= -1.374220 Diff= 0.361D-03 RMSDP= 0.220D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= -1.374228 Diff=-0.806D-05 RMSDP= 0.360D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374242 Diff=-0.141D-04 RMSDP= 0.635D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374235 Diff= 0.675D-05 RMSDP= 0.423D-05. It= 15 PL= 0.746D-05 DiagD=F ESCF= -1.374235 Diff=-0.275D-06 RMSDP= 0.837D-05. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.374236 Diff=-0.696D-06 RMSDP= 0.121D-05. It= 17 PL= 0.211D-05 DiagD=F ESCF= -1.374236 Diff= 0.376D-06 RMSDP= 0.756D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374236 Diff=-0.901D-08 RMSDP= 0.144D-05. It= 19 PL= 0.342D-06 DiagD=F ESCF= -1.374236 Diff=-0.212D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.425D-06 DiagD=F ESCF= -1.374236 Diff= 0.107D-07 RMSDP= 0.152D-06. It= 21 PL= 0.350D-06 DiagD=F ESCF= -1.374236 Diff= 0.797D-09 RMSDP= 0.733D-06. It= 22 PL= 0.292D-06 DiagD=F ESCF= -1.374236 Diff=-0.569D-08 RMSDP= 0.670D-07. Energy= -0.050503221479 NIter= 23. Dipole moment= -2.074216 -0.001310 -0.700187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000029 0.000035511 -0.000003555 2 6 0.000021620 -0.000002720 0.000018614 3 1 -0.000008257 0.000001730 -0.000001240 4 1 -0.000002558 -0.000011041 -0.000008068 5 6 0.000004697 0.000027072 -0.000008407 6 8 0.000035253 -0.000034651 0.000011093 7 6 0.000034553 0.000012637 0.000001498 8 8 -0.000053798 -0.000001113 0.000004211 9 8 0.000008098 -0.000010519 -0.000001712 10 6 0.000016875 -0.000008463 -0.000015102 11 6 0.000005525 0.000017236 -0.000010162 12 1 0.000000373 0.000003216 -0.000000616 13 1 -0.000002402 0.000002062 0.000002220 14 6 -0.000056235 -0.000003244 -0.000004442 15 6 0.000006086 -0.000011302 0.000012835 16 1 -0.000002230 -0.000000160 0.000005491 17 1 0.000000472 0.000004633 -0.000000937 18 1 0.000000942 0.000003752 -0.000006002 19 6 -0.000015310 -0.000005249 0.000014628 20 6 0.000035005 -0.000011296 -0.000018958 21 1 -0.000014846 -0.000000543 0.000010291 22 1 -0.000007069 -0.000005640 -0.000003476 23 1 -0.000006766 -0.000001910 0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056235 RMS 0.000015941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051853 RMS 0.000010656 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.22171 0.00049 0.00155 0.00397 0.00652 Eigenvalues --- 0.00807 0.01081 0.01361 0.01465 0.01590 Eigenvalues --- 0.01865 0.02177 0.02635 0.02653 0.02859 Eigenvalues --- 0.02879 0.03213 0.03279 0.03611 0.03777 Eigenvalues --- 0.03967 0.04362 0.04523 0.05125 0.05928 Eigenvalues --- 0.07120 0.07617 0.09298 0.09689 0.10394 Eigenvalues --- 0.10970 0.11115 0.11233 0.12486 0.14322 Eigenvalues --- 0.14768 0.16722 0.17431 0.20770 0.24343 Eigenvalues --- 0.27834 0.28933 0.29565 0.30145 0.31891 Eigenvalues --- 0.33853 0.34422 0.34805 0.35818 0.36181 Eigenvalues --- 0.36333 0.36508 0.37455 0.39471 0.42167 Eigenvalues --- 0.44840 0.48912 0.54717 0.69359 0.72679 Eigenvalues --- 0.80899 0.98457 1.072401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16452 -0.01001 -0.01279 -0.00620 -0.04610 R6 R7 R8 R9 R10 1 0.23222 0.01965 0.01329 0.06793 -0.04030 R11 R12 R13 R14 R15 1 -0.00688 0.01328 0.14536 -0.00046 0.17857 R16 R17 R18 R19 R20 1 0.00001 -0.14932 -0.00112 -0.15077 -0.02355 R21 R22 R23 R24 R25 1 -0.00605 0.03592 -0.00434 0.01985 -0.01132 R26 R27 R28 A1 A2 1 -0.00068 0.05982 -0.00566 0.05049 0.02725 A3 A4 A5 A6 A7 1 0.01237 0.03342 0.04217 0.02241 -0.00995 A8 A9 A10 A11 A12 1 -0.08757 -0.00480 -0.02612 0.03090 -0.02650 A13 A14 A15 A16 A17 1 0.00317 -0.03150 0.11683 0.02826 -0.03924 A18 A19 A20 A21 A22 1 -0.01053 -0.03579 0.01978 0.02148 -0.03553 A23 A24 A25 A26 A27 1 0.01171 0.03117 0.04520 0.01281 0.00378 A28 A29 A30 A31 A32 1 0.05345 -0.06149 0.03476 0.01954 -0.04839 A33 A34 A35 A36 A37 1 0.00072 0.21937 0.17615 0.05546 0.01078 A38 A39 A40 A41 A42 1 -0.00267 0.00567 -0.02266 -0.00046 0.08422 A43 A44 A45 A46 A47 1 -0.05857 -0.01108 -0.02826 0.26287 0.22641 A48 D1 D2 D3 D4 1 0.20604 0.02233 0.15134 0.10726 -0.16089 D5 D6 D7 D8 D9 1 -0.03188 -0.07596 0.04158 0.06915 0.07151 D10 D11 D12 D13 D14 1 -0.14220 -0.11463 -0.11227 -0.00552 -0.01524 D15 D16 D17 D18 D19 1 0.12867 0.11895 -0.05523 -0.00593 -0.01989 D20 D21 D22 D23 D24 1 0.02941 0.05888 0.05116 -0.02233 -0.00681 D25 D26 D27 D28 D29 1 -0.07888 -0.05709 0.03186 -0.07895 -0.04391 D30 D31 D32 D33 D34 1 0.01336 -0.03854 0.05192 0.00002 -0.16141 D35 D36 D37 D38 D39 1 0.01660 -0.12847 0.04954 0.16004 -0.01440 D40 D41 D42 D43 D44 1 0.11466 -0.05979 -0.13731 -0.12055 -0.14056 D45 D46 D47 D48 D49 1 0.03080 0.04757 0.02756 -0.13694 -0.05389 D50 D51 D52 D53 D54 1 -0.10221 -0.01915 -0.08875 -0.00570 -0.01464 D55 D56 D57 D58 D59 1 0.08277 0.05630 -0.07309 0.02432 -0.00215 D60 D61 D62 D63 D64 1 -0.06962 0.02779 0.00132 0.16288 0.12341 D65 D66 D67 D68 D69 1 0.12534 -0.00943 -0.04889 -0.04696 0.05857 D70 D71 D72 D73 D74 1 0.04225 -0.03498 0.10999 0.09367 0.01644 D75 D76 D77 1 0.07731 0.06099 -0.01624 RFO step: Lambda0=6.432487029D-09 Lambda=-9.40446257D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036832 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66474 -0.00002 0.00000 0.00002 0.00002 2.66476 R2 2.06463 -0.00001 0.00000 0.00000 0.00000 2.06463 R3 2.81215 -0.00001 0.00000 -0.00001 -0.00001 2.81214 R4 2.06464 0.00000 0.00000 -0.00001 -0.00001 2.06463 R5 2.81215 -0.00001 0.00000 -0.00002 -0.00002 2.81213 R6 5.45969 0.00001 0.00000 0.00047 0.00047 5.46016 R7 2.30645 -0.00004 0.00000 -0.00004 -0.00004 2.30641 R8 2.66387 -0.00001 0.00000 -0.00003 -0.00003 2.66384 R9 4.56547 0.00001 0.00000 0.00075 0.00075 4.56622 R10 5.08953 -0.00001 0.00000 -0.00040 -0.00040 5.08913 R11 2.30646 -0.00005 0.00000 -0.00005 -0.00005 2.30641 R12 2.66388 -0.00002 0.00000 -0.00003 -0.00003 2.66385 R13 4.56638 0.00001 0.00000 -0.00051 -0.00051 4.56586 R14 5.08766 0.00000 0.00000 0.00054 0.00054 5.08821 R15 2.63954 -0.00003 0.00000 -0.00008 -0.00008 2.63946 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R17 2.63500 -0.00002 0.00000 0.00003 0.00003 2.63503 R18 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R19 2.63500 -0.00002 0.00000 0.00001 0.00001 2.63501 R20 2.81524 -0.00001 0.00000 -0.00003 -0.00003 2.81520 R21 2.08291 0.00000 0.00000 0.00002 0.00002 2.08293 R22 2.12406 0.00002 0.00000 0.00003 0.00003 2.12409 R23 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12813 R24 2.87632 -0.00002 0.00000 -0.00004 -0.00004 2.87628 R25 2.81518 0.00001 0.00000 0.00005 0.00005 2.81524 R26 2.08292 0.00000 0.00000 0.00000 0.00000 2.08293 R27 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12407 R28 2.12812 0.00000 0.00000 0.00001 0.00001 2.12814 A1 2.19893 -0.00001 0.00000 -0.00012 -0.00012 2.19881 A2 1.86722 0.00001 0.00000 0.00004 0.00004 1.86727 A3 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A4 2.19878 0.00001 0.00000 0.00003 0.00003 2.19881 A5 1.86734 -0.00001 0.00000 -0.00007 -0.00007 1.86726 A6 1.72340 0.00000 0.00000 0.00048 0.00048 1.72388 A7 2.10143 0.00000 0.00000 0.00008 0.00008 2.10151 A8 2.22851 -0.00001 0.00000 -0.00060 -0.00060 2.22791 A9 2.35373 -0.00001 0.00000 -0.00008 -0.00008 2.35365 A10 1.90326 0.00001 0.00000 0.00006 0.00006 1.90332 A11 2.02619 0.00001 0.00000 0.00002 0.00002 2.02621 A12 1.53780 0.00000 0.00000 0.00069 0.00069 1.53848 A13 2.35363 0.00000 0.00000 0.00006 0.00006 2.35369 A14 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90331 A15 1.61205 0.00000 0.00000 -0.00016 -0.00016 1.61189 A16 2.02622 -0.00001 0.00000 -0.00005 -0.00005 2.02617 A17 1.53942 0.00000 0.00000 -0.00059 -0.00059 1.53883 A18 1.88348 -0.00001 0.00000 -0.00002 -0.00002 1.88346 A19 2.10125 0.00000 0.00000 0.00005 0.00005 2.10130 A20 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 A21 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10779 A22 2.10128 0.00000 0.00000 0.00001 0.00001 2.10130 A23 2.06153 0.00000 0.00000 -0.00004 -0.00004 2.06150 A24 2.10778 0.00000 0.00000 0.00003 0.00003 2.10781 A25 2.08897 0.00002 0.00000 0.00011 0.00011 2.08908 A26 2.10294 -0.00001 0.00000 -0.00014 -0.00014 2.10281 A27 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A28 1.92413 0.00002 0.00000 -0.00003 -0.00003 1.92410 A29 1.87291 0.00000 0.00000 0.00015 0.00015 1.87306 A30 1.98131 -0.00002 0.00000 -0.00007 -0.00007 1.98123 A31 1.85509 -0.00001 0.00000 -0.00005 -0.00005 1.85505 A32 1.92031 0.00000 0.00000 0.00003 0.00003 1.92034 A33 1.90513 0.00001 0.00000 -0.00003 -0.00003 1.90511 A34 1.86401 0.00002 0.00000 0.00038 0.00038 1.86439 A35 2.19538 0.00002 0.00000 0.00012 0.00012 2.19550 A36 2.08912 0.00000 0.00000 -0.00008 -0.00008 2.08904 A37 2.10284 0.00000 0.00000 -0.00001 -0.00001 2.10283 A38 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A39 1.98126 0.00001 0.00000 0.00000 0.00000 1.98126 A40 1.92016 -0.00001 0.00000 0.00013 0.00013 1.92029 A41 1.90507 0.00001 0.00000 0.00010 0.00010 1.90517 A42 1.92432 0.00000 0.00000 -0.00015 -0.00016 1.92416 A43 1.87306 -0.00001 0.00000 -0.00010 -0.00010 1.87296 A44 1.85502 0.00000 0.00000 0.00002 0.00002 1.85503 A45 0.92755 -0.00001 0.00000 -0.00005 -0.00005 0.92750 A46 1.32515 0.00002 0.00000 -0.00016 -0.00016 1.32499 A47 1.86453 0.00002 0.00000 -0.00024 -0.00024 1.86429 A48 2.19513 0.00001 0.00000 0.00006 0.00006 2.19519 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 2.63789 0.00000 0.00000 0.00006 0.00006 2.63795 D3 -2.63821 0.00000 0.00000 0.00032 0.00032 -2.63789 D4 -2.63801 0.00000 0.00000 0.00002 0.00002 -2.63799 D5 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D6 1.00691 0.00000 0.00000 0.00036 0.00036 1.00727 D7 3.12904 0.00000 0.00000 -0.00002 -0.00002 3.12901 D8 -0.00971 0.00000 0.00000 -0.00015 -0.00015 -0.00986 D9 -1.56154 0.00001 0.00000 0.00053 0.00053 -1.56102 D10 0.45721 0.00000 0.00000 0.00008 0.00008 0.45729 D11 -2.68153 0.00000 0.00000 -0.00005 -0.00005 -2.68159 D12 2.04982 0.00001 0.00000 0.00062 0.00062 2.05045 D13 -3.12874 0.00000 0.00000 -0.00011 -0.00011 -3.12885 D14 0.01002 0.00000 0.00000 -0.00003 -0.00003 0.00999 D15 -0.45717 0.00000 0.00000 -0.00005 -0.00005 -0.45722 D16 2.68158 0.00000 0.00000 0.00004 0.00004 2.68162 D17 -2.23927 0.00001 0.00000 0.00031 0.00031 -2.23896 D18 1.24726 0.00002 0.00000 -0.00048 -0.00048 1.24678 D19 1.41810 0.00000 0.00000 0.00038 0.00038 1.41848 D20 -1.37856 0.00001 0.00000 -0.00041 -0.00041 -1.37897 D21 -0.01609 0.00000 0.00000 -0.00007 -0.00007 -0.01616 D22 3.12326 0.00000 0.00000 0.00000 0.00000 3.12326 D23 -1.61905 -0.00001 0.00000 -0.00023 -0.00023 -1.61928 D24 1.83333 0.00001 0.00000 -0.00080 -0.00080 1.83254 D25 0.01598 0.00000 0.00000 0.00013 0.00013 0.01611 D26 -3.12337 0.00000 0.00000 0.00003 0.00003 -3.12334 D27 1.61959 0.00000 0.00000 -0.00023 -0.00023 1.61936 D28 0.07090 0.00001 0.00000 -0.00063 -0.00063 0.07027 D29 -1.83152 0.00000 0.00000 -0.00060 -0.00060 -1.83212 D30 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D31 -2.97320 0.00000 0.00000 0.00008 0.00008 -2.97312 D32 2.97302 -0.00001 0.00000 0.00006 0.00006 2.97309 D33 -0.00009 -0.00001 0.00000 0.00004 0.00004 -0.00005 D34 0.59958 0.00000 0.00000 0.00018 0.00018 0.59976 D35 -2.94898 0.00000 0.00000 -0.00001 -0.00001 -2.94899 D36 -2.71116 0.00000 0.00000 0.00015 0.00015 -2.71101 D37 0.02346 -0.00001 0.00000 -0.00004 -0.00004 0.02342 D38 -0.59968 -0.00001 0.00000 -0.00004 -0.00004 -0.59971 D39 2.94887 0.00000 0.00000 0.00011 0.00011 2.94897 D40 2.71105 0.00000 0.00000 -0.00005 -0.00005 2.71100 D41 -0.02359 0.00000 0.00000 0.00009 0.00009 -0.02350 D42 2.73765 0.00000 0.00000 -0.00031 -0.00031 2.73734 D43 -1.53238 0.00000 0.00000 -0.00029 -0.00029 -1.53268 D44 0.57418 0.00000 0.00000 -0.00027 -0.00027 0.57391 D45 -0.79269 0.00000 0.00000 -0.00047 -0.00047 -0.79316 D46 1.22047 0.00000 0.00000 -0.00046 -0.00046 1.22001 D47 -2.95616 0.00000 0.00000 -0.00043 -0.00043 -2.95660 D48 -0.74153 0.00001 0.00000 0.00069 0.00069 -0.74083 D49 -0.36556 0.00000 0.00000 0.00093 0.00093 -0.36463 D50 -2.76588 0.00000 0.00000 0.00056 0.00056 -2.76531 D51 -2.38992 -0.00001 0.00000 0.00080 0.00080 -2.38912 D52 1.45680 0.00000 0.00000 0.00061 0.00061 1.45741 D53 1.83276 -0.00001 0.00000 0.00084 0.00084 1.83360 D54 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D55 2.16513 0.00000 0.00000 0.00040 0.00040 2.16554 D56 -2.08893 0.00001 0.00000 0.00056 0.00056 -2.08837 D57 -2.16605 -0.00001 0.00000 0.00057 0.00057 -2.16548 D58 -0.00041 -0.00001 0.00000 0.00047 0.00047 0.00006 D59 2.02871 0.00000 0.00000 0.00063 0.00063 2.02934 D60 2.08779 0.00000 0.00000 0.00063 0.00063 2.08842 D61 -2.02975 0.00000 0.00000 0.00053 0.00053 -2.02923 D62 -0.00063 0.00000 0.00000 0.00068 0.00068 0.00005 D63 -0.57343 0.00000 0.00000 -0.00048 -0.00048 -0.57391 D64 -2.73681 0.00000 0.00000 -0.00053 -0.00053 -2.73734 D65 1.53313 0.00000 0.00000 -0.00042 -0.00042 1.53271 D66 2.95695 0.00000 0.00000 -0.00029 -0.00029 2.95666 D67 0.79357 0.00000 0.00000 -0.00035 -0.00035 0.79322 D68 -1.21968 0.00001 0.00000 -0.00023 -0.00023 -1.21991 D69 -1.49508 0.00002 0.00000 0.00034 0.00034 -1.49474 D70 -1.45851 0.00001 0.00000 0.00081 0.00081 -1.45770 D71 -1.83506 0.00001 0.00000 0.00112 0.00112 -1.83394 D72 0.70321 0.00002 0.00000 0.00032 0.00032 0.70354 D73 0.73979 0.00002 0.00000 0.00079 0.00079 0.74058 D74 0.36323 0.00001 0.00000 0.00110 0.00110 0.36434 D75 2.72779 0.00001 0.00000 0.00014 0.00014 2.72793 D76 2.76436 0.00001 0.00000 0.00061 0.00061 2.76497 D77 2.38781 0.00000 0.00000 0.00092 0.00092 2.38873 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.380437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4881 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4881 -DE/DX = 0.0 ! ! R6 R(2,21) 2.8891 -DE/DX = 0.0 ! ! R7 R(5,6) 1.2205 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4097 -DE/DX = 0.0 ! ! R9 R(5,21) 2.4159 -DE/DX = 0.0 ! ! R10 R(6,21) 2.6933 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2205 -DE/DX = -0.0001 ! ! R12 R(7,9) 1.4097 -DE/DX = 0.0 ! ! R13 R(7,17) 2.4164 -DE/DX = 0.0 ! ! R14 R(8,17) 2.6923 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0995 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3944 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3944 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4898 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1022 -DE/DX = 0.0 ! ! R22 R(15,17) 1.124 -DE/DX = 0.0 ! ! R23 R(15,18) 1.1262 -DE/DX = 0.0 ! ! R24 R(15,20) 1.5221 -DE/DX = 0.0 ! ! R25 R(19,20) 1.4897 -DE/DX = 0.0 ! ! R26 R(19,22) 1.1022 -DE/DX = 0.0 ! ! R27 R(20,21) 1.124 -DE/DX = 0.0 ! ! R28 R(20,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.9893 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.984 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.4073 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.9807 -DE/DX = 0.0 ! ! A5 A(1,2,5) 106.9904 -DE/DX = 0.0 ! ! A6 A(1,2,21) 98.7436 -DE/DX = 0.0 ! ! A7 A(4,2,5) 120.4029 -DE/DX = 0.0 ! ! A8 A(4,2,21) 127.6843 -DE/DX = 0.0 ! ! A9 A(2,5,6) 134.8588 -DE/DX = 0.0 ! ! A10 A(2,5,9) 109.0488 -DE/DX = 0.0 ! ! A11 A(6,5,9) 116.0921 -DE/DX = 0.0 ! ! A12 A(9,5,21) 88.1092 -DE/DX = 0.0 ! ! A13 A(1,7,8) 134.8531 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.0527 -DE/DX = 0.0 ! ! A15 A(1,7,17) 92.3634 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.094 -DE/DX = 0.0 ! ! A17 A(9,7,17) 88.2022 -DE/DX = 0.0 ! ! A18 A(5,9,7) 107.9154 -DE/DX = 0.0 ! ! A19 A(11,10,12) 120.3928 -DE/DX = 0.0 ! ! A20 A(11,10,19) 118.1174 -DE/DX = 0.0 ! ! A21 A(12,10,19) 120.7687 -DE/DX = 0.0 ! ! A22 A(10,11,13) 120.3946 -DE/DX = 0.0 ! ! A23 A(10,11,14) 118.1172 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.7672 -DE/DX = 0.0 ! ! A25 A(11,14,15) 119.689 -DE/DX = 0.0 ! ! A26 A(11,14,16) 120.4898 -DE/DX = 0.0 ! ! A27 A(15,14,16) 115.859 -DE/DX = 0.0 ! ! A28 A(14,15,17) 110.2445 -DE/DX = 0.0 ! ! A29 A(14,15,18) 107.3099 -DE/DX = 0.0 ! ! A30 A(14,15,20) 113.5204 -DE/DX = 0.0 ! ! A31 A(17,15,18) 106.2891 -DE/DX = 0.0 ! ! A32 A(17,15,20) 110.0257 -DE/DX = 0.0 ! ! A33 A(18,15,20) 109.156 -DE/DX = 0.0 ! ! A34 A(7,17,15) 106.8 -DE/DX = 0.0 ! ! A35 A(8,17,15) 125.7861 -DE/DX = 0.0 ! ! A36 A(10,19,20) 119.6978 -DE/DX = 0.0 ! ! A37 A(10,19,22) 120.4837 -DE/DX = 0.0 ! ! A38 A(20,19,22) 115.8562 -DE/DX = 0.0 ! ! A39 A(15,20,19) 113.518 -DE/DX = 0.0 ! ! A40 A(15,20,21) 110.0168 -DE/DX = 0.0 ! ! A41 A(15,20,23) 109.1527 -DE/DX = 0.0 ! ! A42 A(19,20,21) 110.2553 -DE/DX = 0.0 ! ! A43 A(19,20,23) 107.3184 -DE/DX = 0.0 ! ! A44 A(21,20,23) 106.2845 -DE/DX = 0.0 ! ! A45 A(2,21,6) 53.1445 -DE/DX = 0.0 ! ! A46 A(2,21,20) 75.9256 -DE/DX = 0.0 ! ! A47 A(5,21,20) 106.8298 -DE/DX = 0.0 ! ! A48 A(6,21,20) 125.7716 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0034 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 151.1399 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) -151.1581 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -151.1468 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) -0.0103 -DE/DX = 0.0 ! ! D6 D(7,1,2,21) 57.6917 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 179.2805 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -0.5565 -DE/DX = 0.0 ! ! D9 D(2,1,7,17) -89.4698 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) 26.1965 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) -153.6405 -DE/DX = 0.0 ! ! D12 D(3,1,7,17) 117.4461 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -179.2636 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) 0.5739 -DE/DX = 0.0 ! ! D15 D(4,2,5,6) -26.194 -DE/DX = 0.0 ! ! D16 D(4,2,5,9) 153.6434 -DE/DX = 0.0 ! ! D17 D(1,2,21,6) -128.3005 -DE/DX = 0.0 ! ! D18 D(1,2,21,20) 71.4628 -DE/DX = 0.0 ! ! D19 D(4,2,21,6) 81.2511 -DE/DX = 0.0 ! ! D20 D(4,2,21,20) -78.9857 -DE/DX = 0.0 ! ! D21 D(2,5,9,7) -0.9219 -DE/DX = 0.0 ! ! D22 D(6,5,9,7) 178.9498 -DE/DX = 0.0 ! ! D23 D(21,5,9,7) -92.7645 -DE/DX = 0.0 ! ! D24 D(9,5,21,20) 105.0422 -DE/DX = 0.0 ! ! D25 D(1,7,9,5) 0.9155 -DE/DX = 0.0 ! ! D26 D(8,7,9,5) -178.9559 -DE/DX = 0.0 ! ! D27 D(17,7,9,5) 92.7956 -DE/DX = 0.0 ! ! D28 D(1,7,17,15) 4.0623 -DE/DX = 0.0 ! ! D29 D(9,7,17,15) -104.9385 -DE/DX = 0.0 ! ! D30 D(12,10,11,13) -0.0047 -DE/DX = 0.0 ! ! D31 D(12,10,11,14) -170.3515 -DE/DX = 0.0 ! ! D32 D(19,10,11,13) 170.3417 -DE/DX = 0.0 ! ! D33 D(19,10,11,14) -0.0051 -DE/DX = 0.0 ! ! D34 D(11,10,19,20) 34.3535 -DE/DX = 0.0 ! ! D35 D(11,10,19,22) -168.9643 -DE/DX = 0.0 ! ! D36 D(12,10,19,20) -155.338 -DE/DX = 0.0 ! ! D37 D(12,10,19,22) 1.3443 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -34.3589 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 168.9575 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 155.3318 -DE/DX = 0.0 ! ! D41 D(13,11,14,16) -1.3517 -DE/DX = 0.0 ! ! D42 D(11,14,15,17) 156.8556 -DE/DX = 0.0 ! ! D43 D(11,14,15,18) -87.7989 -DE/DX = 0.0 ! ! D44 D(11,14,15,20) 32.8979 -DE/DX = 0.0 ! ! D45 D(16,14,15,17) -45.4179 -DE/DX = 0.0 ! ! D46 D(16,14,15,18) 69.9276 -DE/DX = 0.0 ! ! D47 D(16,14,15,20) -169.3756 -DE/DX = 0.0 ! ! D48 D(14,15,17,7) -42.4863 -DE/DX = 0.0 ! ! D49 D(14,15,17,8) -20.9453 -DE/DX = 0.0 ! ! D50 D(18,15,17,7) -158.4731 -DE/DX = 0.0 ! ! D51 D(18,15,17,8) -136.9321 -DE/DX = 0.0 ! ! D52 D(20,15,17,7) 83.4686 -DE/DX = 0.0 ! ! D53 D(20,15,17,8) 105.0096 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) -0.0291 -DE/DX = 0.0 ! ! D55 D(14,15,20,21) 124.053 -DE/DX = 0.0 ! ! D56 D(14,15,20,23) -119.6867 -DE/DX = 0.0 ! ! D57 D(17,15,20,19) -124.1056 -DE/DX = 0.0 ! ! D58 D(17,15,20,21) -0.0235 -DE/DX = 0.0 ! ! D59 D(17,15,20,23) 116.2367 -DE/DX = 0.0 ! ! D60 D(18,15,20,19) 119.6217 -DE/DX = 0.0 ! ! D61 D(18,15,20,21) -116.2962 -DE/DX = 0.0 ! ! D62 D(18,15,20,23) -0.036 -DE/DX = 0.0 ! ! D63 D(10,19,20,15) -32.8551 -DE/DX = 0.0 ! ! D64 D(10,19,20,21) -156.8077 -DE/DX = 0.0 ! ! D65 D(10,19,20,23) 87.8419 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 169.4205 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 45.468 -DE/DX = 0.0 ! ! D68 D(22,19,20,23) -69.8824 -DE/DX = 0.0 ! ! D69 D(15,20,21,2) -85.662 -DE/DX = 0.0 ! ! D70 D(15,20,21,5) -83.5665 -DE/DX = 0.0 ! ! D71 D(15,20,21,6) -105.1413 -DE/DX = 0.0 ! ! D72 D(19,20,21,2) 40.2911 -DE/DX = 0.0 ! ! D73 D(19,20,21,5) 42.3866 -DE/DX = 0.0 ! ! D74 D(19,20,21,6) 20.8118 -DE/DX = 0.0 ! ! D75 D(23,20,21,2) 156.2909 -DE/DX = 0.0 ! ! D76 D(23,20,21,5) 158.3864 -DE/DX = 0.0 ! ! D77 D(23,20,21,6) 136.8116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605632 -3.458854 -0.439025 2 6 0 -0.758221 -3.101450 -0.463594 3 1 0 1.109242 -4.015582 0.354769 4 1 0 -1.496405 -3.332761 0.307944 5 6 0 -0.864546 -1.845944 -1.255380 6 8 0 -1.780668 -1.107379 -1.579287 7 6 0 1.340292 -2.423839 -1.215899 8 8 0 2.511135 -2.232362 -1.502517 9 8 0 0.419312 -1.474596 -1.703643 10 6 0 -1.391440 -5.585849 -1.071578 11 6 0 -0.040591 -5.940253 -1.046821 12 1 0 -2.107462 -6.075538 -0.396031 13 1 0 0.319351 -6.712155 -0.351514 14 6 0 0.857942 -5.155776 -1.768994 15 6 0 0.429222 -4.536393 -3.054274 16 1 0 1.944585 -5.283893 -1.635969 17 1 0 1.066837 -3.640182 -3.285883 18 1 0 0.629361 -5.285906 -3.870611 19 6 0 -1.763953 -4.467840 -1.816957 20 6 0 -1.042708 -4.149811 -3.081062 21 1 0 -1.149350 -3.057959 -3.325811 22 1 0 -2.777513 -4.045134 -1.722407 23 1 0 -1.557098 -4.711140 -3.910844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410119 0.000000 3 H 1.092556 2.234451 0.000000 4 H 2.234373 1.092562 2.694037 0.000000 5 C 2.330093 1.488128 3.346005 2.248078 0.000000 6 O 3.538935 2.503296 4.533189 2.931684 1.220522 7 C 1.488125 2.329995 2.248117 3.345906 2.279656 8 O 2.503246 3.538836 2.931670 4.533103 3.406702 9 O 2.360350 2.360288 3.342106 3.342041 1.409657 10 C 2.985386 2.634929 3.279271 2.643957 3.781308 11 C 2.635216 2.985624 2.644037 3.279298 4.181598 12 H 3.769584 3.266530 3.892853 2.896860 4.491412 13 H 3.267046 3.769737 2.897287 3.892578 5.089066 14 C 2.170720 2.921696 2.423544 3.630428 3.766398 15 C 2.834032 3.190721 3.515003 4.057250 3.485451 16 H 2.560516 3.666426 2.503886 4.407508 4.455958 17 H 2.889670 3.403878 3.660201 4.424965 3.327532 18 H 3.887733 4.278434 4.438226 5.078778 4.572147 19 C 2.920904 2.170279 3.629901 2.423880 2.828186 20 C 3.189797 2.833926 4.056334 3.515505 2.944937 21 H 3.402089 2.889145 4.423228 3.660620 2.415942 22 H 3.665579 2.559823 4.407086 2.504205 2.951948 23 H 4.277750 3.887524 5.078250 4.438669 3.967425 6 7 8 9 10 6 O 0.000000 7 C 3.406686 0.000000 8 O 4.437461 1.220527 0.000000 9 O 2.233882 1.409667 2.233917 0.000000 10 C 4.523932 4.181088 5.163494 4.536599 0.000000 11 C 5.164112 3.781612 4.524093 4.537071 1.396784 12 H 5.117567 5.088624 6.109480 5.409538 1.099476 13 H 6.109912 4.492120 5.118327 5.410201 2.171143 14 C 4.836090 2.828791 3.369036 3.707796 2.393965 15 C 4.337895 2.944920 3.471436 3.346476 2.889160 16 H 5.596784 2.953225 3.106546 4.103874 3.396877 17 H 4.175625 2.416423 2.692275 2.759082 3.838214 18 H 5.340271 3.967915 4.298031 4.389300 3.465283 19 C 3.368896 3.765043 4.834523 3.706615 1.394382 20 C 3.472219 3.483748 4.335690 3.345379 2.494363 21 H 2.693263 3.324477 4.171949 2.756658 3.395644 22 H 3.105574 4.454377 5.595024 4.102160 2.172229 23 H 4.298050 4.570486 5.338061 4.387841 2.975565 11 12 13 14 15 11 C 0.000000 12 H 2.171125 0.000000 13 H 1.099474 2.509320 0.000000 14 C 1.394381 3.394791 2.172935 0.000000 15 C 2.494276 3.983715 3.471443 1.489758 0.000000 16 H 2.172286 4.310827 2.516176 1.102226 2.206053 17 H 3.395603 4.935420 4.313499 2.154441 1.124006 18 H 2.975029 4.492931 3.809768 2.118013 1.126158 19 C 2.393968 2.172952 3.394795 2.711068 2.519060 20 C 2.889300 3.471530 3.983873 2.519118 1.522084 21 H 3.838067 4.313626 4.935248 3.294501 2.179768 22 H 3.396856 2.516104 4.310791 3.801609 3.506901 23 H 3.465997 3.810300 4.493767 3.258471 2.170187 16 17 18 19 20 16 H 0.000000 17 H 2.488864 0.000000 18 H 2.592961 1.800472 0.000000 19 C 3.801572 3.294864 3.258017 0.000000 20 C 3.506901 2.179874 2.170234 1.489731 0.000000 21 H 4.169267 2.291738 2.902476 2.154563 1.124018 22 H 4.882644 4.169829 4.214391 1.102236 2.206003 23 H 4.214841 2.902164 2.261101 2.118099 1.126155 21 22 23 21 H 0.000000 22 H 2.489244 0.000000 23 H 1.800425 2.592727 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 0.291678 0.704752 -1.100194 2 6 0 0.292554 -0.705366 -1.099825 3 1 0 -0.066772 1.346342 -1.908621 4 1 0 -0.065093 -1.347694 -1.908030 5 6 0 1.425721 -1.139285 -0.238331 6 8 0 1.887295 -2.217813 0.098422 7 6 0 1.424187 1.140370 -0.238697 8 8 0 1.884217 2.219647 0.097786 9 8 0 2.077117 0.001057 0.273951 10 6 0 -2.305917 -0.700214 -0.663045 11 6 0 -2.307149 0.696570 -0.663857 12 1 0 -2.913866 -1.257426 -1.390204 13 1 0 -2.916008 1.251892 -1.391698 14 6 0 -1.371779 1.354998 0.133547 15 6 0 -0.966605 0.761557 1.438553 16 1 0 -1.213690 2.440849 0.029441 17 1 0 0.043648 1.147773 1.744522 18 1 0 -1.694234 1.130626 2.214810 19 6 0 -1.369317 -1.356068 0.135037 20 6 0 -0.964851 -0.760526 1.439275 21 1 0 0.046482 -1.143963 1.745213 22 1 0 -1.209483 -2.441792 0.032167 23 1 0 -1.691154 -1.130471 2.216352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200588 0.8809388 0.6754762 ********************************************************************** 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 -- -1.55588 -1.45663 -1.44460 -1.36898 -1.23232 Alpha occ. eigenvalues -- -1.19005 -1.18102 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59050 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45534 -0.45525 -0.44543 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205290 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829361 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677339 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263201 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677336 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263230 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264592 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148906 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 0.859930 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080667 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892467 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.080717 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.151549 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892477 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861883 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897088 Mulliken atomic charges: 1 1 C -0.205290 2 C -0.205123 3 H 0.170639 4 H 0.170612 5 C 0.322661 6 O -0.263201 7 C 0.322664 8 O -0.263230 9 O -0.264592 10 C -0.148906 11 C -0.148987 12 H 0.140073 13 H 0.140070 14 C -0.080667 15 C -0.151564 16 H 0.138127 17 H 0.107533 18 H 0.102895 19 C -0.080717 20 C -0.151549 21 H 0.107523 22 H 0.138117 23 H 0.102912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034651 2 C -0.034511 3 H 0.000000 4 H 0.000000 5 C 0.322661 6 O -0.263201 7 C 0.322664 8 O -0.263230 9 O -0.264592 10 C -0.008833 11 C -0.008917 12 H 0.000000 13 H 0.000000 14 C 0.057460 15 C 0.058864 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.057400 20 C 0.058886 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|21-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||TS_Guess_1_CHDMA_OPTTS_kga08| |0,1|C,0.6056317492,-3.4588535043,-0.4390248959|C,-0.7582205772,-3.101 4496653,-0.4635936285|H,1.1092423189,-4.0155818377,0.3547690425|H,-1.4 964051751,-3.3327608912,0.3079443787|C,-0.8645461737,-1.8459441657,-1. 2553802461|O,-1.7806682602,-1.1073791031,-1.5792870889|C,1.3402920468, -2.4238389428,-1.215899281|O,2.5111350255,-2.2323623188,-1.5025172367| O,0.4193124615,-1.4745959963,-1.7036433586|C,-1.3914397298,-5.58584917 59,-1.071578431|C,-0.040591323,-5.9402527203,-1.0468211253|H,-2.107462 2372,-6.0755377063,-0.3960311913|H,0.319350904,-6.7121552627,-0.351514 4772|C,0.8579417418,-5.1557762005,-1.7689941463|C,0.4292215159,-4.5363 93053,-3.0542735229|H,1.9445848104,-5.2838933235,-1.635968553|H,1.0668 366588,-3.6401820927,-3.2858828833|H,0.6293606678,-5.2859060335,-3.870 6113407|C,-1.7639529294,-4.4678396195,-1.816957196|C,-1.0427078488,-4. 1498106542,-3.0810620695|H,-1.1493499034,-3.057958533,-3.3258105579|H, -2.7775134514,-4.0451342894,-1.7224070887|H,-1.5570978513,-4.711139820 2,-3.9108435223||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0505032|RMSD =0.000e+000|RMSF=1.594e-005|Thermal=0.|Dipole=-0.5457197,-2.0445397,0. 5609655|PG=C01 [X(C10H10O3)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:43:59 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------------------------- TS_Guess_1_CHDMA_OPTTS_kga08 ---------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_Guess_1_CHDMA_OPTTS_kga08.chk Charge = 0 Multiplicity = 1 C,0,0.6056317492,-3.4588535043,-0.4390248959 C,0,-0.7582205772,-3.1014496653,-0.4635936285 H,0,1.1092423189,-4.0155818377,0.3547690425 H,0,-1.4964051751,-3.3327608912,0.3079443787 C,0,-0.8645461737,-1.8459441657,-1.2553802461 O,0,-1.7806682602,-1.1073791031,-1.5792870889 C,0,1.3402920468,-2.4238389428,-1.215899281 O,0,2.5111350255,-2.2323623188,-1.5025172367 O,0,0.4193124615,-1.4745959963,-1.7036433586 C,0,-1.3914397298,-5.5858491759,-1.071578431 C,0,-0.040591323,-5.9402527203,-1.0468211253 H,0,-2.1074622372,-6.0755377063,-0.3960311913 H,0,0.319350904,-6.7121552627,-0.3515144772 C,0,0.8579417418,-5.1557762005,-1.7689941463 C,0,0.4292215159,-4.536393053,-3.0542735229 H,0,1.9445848104,-5.2838933235,-1.635968553 H,0,1.0668366588,-3.6401820927,-3.2858828833 H,0,0.6293606678,-5.2859060335,-3.8706113407 C,0,-1.7639529294,-4.4678396195,-1.816957196 C,0,-1.0427078488,-4.1498106542,-3.0810620695 H,0,-1.1493499034,-3.057958533,-3.3258105579 H,0,-2.7775134514,-4.0451342894,-1.7224070887 H,0,-1.5570978513,-4.7111398202,-3.9108435223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4881 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4881 calculate D2E/DX2 analytically ! ! R6 R(2,21) 2.8891 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.2205 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4097 calculate D2E/DX2 analytically ! ! R9 R(5,21) 2.4159 calculate D2E/DX2 analytically ! ! R10 R(6,21) 2.6933 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4097 calculate D2E/DX2 analytically ! ! R13 R(7,17) 2.4164 calculate D2E/DX2 analytically ! ! R14 R(8,17) 2.6923 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1022 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.124 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.5221 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4897 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.1022 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.124 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.9893 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.984 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.4073 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.9807 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 106.9904 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 98.7436 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 120.4029 calculate D2E/DX2 analytically ! ! A8 A(4,2,21) 127.6843 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 134.8588 calculate D2E/DX2 analytically ! ! A10 A(2,5,9) 109.0488 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 116.0921 calculate D2E/DX2 analytically ! ! A12 A(9,5,21) 88.1092 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 134.8531 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.0527 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 92.3634 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.094 calculate D2E/DX2 analytically ! ! A17 A(9,7,17) 88.2022 calculate D2E/DX2 analytically ! ! A18 A(5,9,7) 107.9154 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 120.3928 calculate D2E/DX2 analytically ! ! A20 A(11,10,19) 118.1174 calculate D2E/DX2 analytically ! ! A21 A(12,10,19) 120.7687 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 120.3946 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 118.1172 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.7672 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 119.689 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 120.4898 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 115.859 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 110.2445 calculate D2E/DX2 analytically ! ! A29 A(14,15,18) 107.3099 calculate D2E/DX2 analytically ! ! A30 A(14,15,20) 113.5204 calculate D2E/DX2 analytically ! ! A31 A(17,15,18) 106.2891 calculate D2E/DX2 analytically ! ! A32 A(17,15,20) 110.0257 calculate D2E/DX2 analytically ! ! A33 A(18,15,20) 109.156 calculate D2E/DX2 analytically ! ! A34 A(7,17,15) 106.8 calculate D2E/DX2 analytically ! ! A35 A(8,17,15) 125.7861 calculate D2E/DX2 analytically ! ! A36 A(10,19,20) 119.6978 calculate D2E/DX2 analytically ! ! A37 A(10,19,22) 120.4837 calculate D2E/DX2 analytically ! ! A38 A(20,19,22) 115.8562 calculate D2E/DX2 analytically ! ! A39 A(15,20,19) 113.518 calculate D2E/DX2 analytically ! ! A40 A(15,20,21) 110.0168 calculate D2E/DX2 analytically ! ! A41 A(15,20,23) 109.1527 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 110.2553 calculate D2E/DX2 analytically ! ! A43 A(19,20,23) 107.3184 calculate D2E/DX2 analytically ! ! A44 A(21,20,23) 106.2845 calculate D2E/DX2 analytically ! ! A45 A(2,21,6) 53.1445 calculate D2E/DX2 analytically ! ! A46 A(2,21,20) 75.9256 calculate D2E/DX2 analytically ! ! A47 A(5,21,20) 106.8298 calculate D2E/DX2 analytically ! ! A48 A(6,21,20) 125.7716 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0034 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 151.1399 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,21) -151.1581 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -151.1468 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) -0.0103 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) 57.6917 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 179.2805 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -0.5565 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,17) -89.4698 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) 26.1965 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) -153.6405 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,17) 117.4461 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -179.2636 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) 0.5739 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,6) -26.194 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,9) 153.6434 calculate D2E/DX2 analytically ! ! D17 D(1,2,21,6) -128.3005 calculate D2E/DX2 analytically ! ! D18 D(1,2,21,20) 71.4628 calculate D2E/DX2 analytically ! ! D19 D(4,2,21,6) 81.2511 calculate D2E/DX2 analytically ! ! D20 D(4,2,21,20) -78.9857 calculate D2E/DX2 analytically ! ! D21 D(2,5,9,7) -0.9219 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,7) 178.9498 calculate D2E/DX2 analytically ! ! D23 D(21,5,9,7) -92.7645 calculate D2E/DX2 analytically ! ! D24 D(9,5,21,20) 105.0422 calculate D2E/DX2 analytically ! ! D25 D(1,7,9,5) 0.9155 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,5) -178.9559 calculate D2E/DX2 analytically ! ! D27 D(17,7,9,5) 92.7956 calculate D2E/DX2 analytically ! ! D28 D(1,7,17,15) 4.0623 calculate D2E/DX2 analytically ! ! D29 D(9,7,17,15) -104.9385 calculate D2E/DX2 analytically ! ! D30 D(12,10,11,13) -0.0047 calculate D2E/DX2 analytically ! ! D31 D(12,10,11,14) -170.3515 calculate D2E/DX2 analytically ! ! D32 D(19,10,11,13) 170.3417 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,14) -0.0051 calculate D2E/DX2 analytically ! ! D34 D(11,10,19,20) 34.3535 calculate D2E/DX2 analytically ! ! D35 D(11,10,19,22) -168.9643 calculate D2E/DX2 analytically ! ! D36 D(12,10,19,20) -155.338 calculate D2E/DX2 analytically ! ! D37 D(12,10,19,22) 1.3443 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -34.3589 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 168.9575 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 155.3318 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,16) -1.3517 calculate D2E/DX2 analytically ! ! D42 D(11,14,15,17) 156.8556 calculate D2E/DX2 analytically ! ! D43 D(11,14,15,18) -87.7989 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,20) 32.8979 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,17) -45.4179 calculate D2E/DX2 analytically ! ! D46 D(16,14,15,18) 69.9276 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,20) -169.3756 calculate D2E/DX2 analytically ! ! D48 D(14,15,17,7) -42.4863 calculate D2E/DX2 analytically ! ! D49 D(14,15,17,8) -20.9453 calculate D2E/DX2 analytically ! ! D50 D(18,15,17,7) -158.4731 calculate D2E/DX2 analytically ! ! D51 D(18,15,17,8) -136.9321 calculate D2E/DX2 analytically ! ! D52 D(20,15,17,7) 83.4686 calculate D2E/DX2 analytically ! ! D53 D(20,15,17,8) 105.0096 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) -0.0291 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,21) 124.053 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,23) -119.6867 calculate D2E/DX2 analytically ! ! D57 D(17,15,20,19) -124.1056 calculate D2E/DX2 analytically ! ! D58 D(17,15,20,21) -0.0235 calculate D2E/DX2 analytically ! ! D59 D(17,15,20,23) 116.2367 calculate D2E/DX2 analytically ! ! D60 D(18,15,20,19) 119.6217 calculate D2E/DX2 analytically ! ! D61 D(18,15,20,21) -116.2962 calculate D2E/DX2 analytically ! ! D62 D(18,15,20,23) -0.036 calculate D2E/DX2 analytically ! ! D63 D(10,19,20,15) -32.8551 calculate D2E/DX2 analytically ! ! D64 D(10,19,20,21) -156.8077 calculate D2E/DX2 analytically ! ! D65 D(10,19,20,23) 87.8419 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 169.4205 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 45.468 calculate D2E/DX2 analytically ! ! D68 D(22,19,20,23) -69.8824 calculate D2E/DX2 analytically ! ! D69 D(15,20,21,2) -85.662 calculate D2E/DX2 analytically ! ! D70 D(15,20,21,5) -83.5665 calculate D2E/DX2 analytically ! ! D71 D(15,20,21,6) -105.1413 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,2) 40.2911 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,5) 42.3866 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,6) 20.8118 calculate D2E/DX2 analytically ! ! D75 D(23,20,21,2) 156.2909 calculate D2E/DX2 analytically ! ! D76 D(23,20,21,5) 158.3864 calculate D2E/DX2 analytically ! ! D77 D(23,20,21,6) 136.8116 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605632 -3.458854 -0.439025 2 6 0 -0.758221 -3.101450 -0.463594 3 1 0 1.109242 -4.015582 0.354769 4 1 0 -1.496405 -3.332761 0.307944 5 6 0 -0.864546 -1.845944 -1.255380 6 8 0 -1.780668 -1.107379 -1.579287 7 6 0 1.340292 -2.423839 -1.215899 8 8 0 2.511135 -2.232362 -1.502517 9 8 0 0.419312 -1.474596 -1.703643 10 6 0 -1.391440 -5.585849 -1.071578 11 6 0 -0.040591 -5.940253 -1.046821 12 1 0 -2.107462 -6.075538 -0.396031 13 1 0 0.319351 -6.712155 -0.351514 14 6 0 0.857942 -5.155776 -1.768994 15 6 0 0.429222 -4.536393 -3.054274 16 1 0 1.944585 -5.283893 -1.635969 17 1 0 1.066837 -3.640182 -3.285883 18 1 0 0.629361 -5.285906 -3.870611 19 6 0 -1.763953 -4.467840 -1.816957 20 6 0 -1.042708 -4.149811 -3.081062 21 1 0 -1.149350 -3.057959 -3.325811 22 1 0 -2.777513 -4.045134 -1.722407 23 1 0 -1.557098 -4.711140 -3.910844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410119 0.000000 3 H 1.092556 2.234451 0.000000 4 H 2.234373 1.092562 2.694037 0.000000 5 C 2.330093 1.488128 3.346005 2.248078 0.000000 6 O 3.538935 2.503296 4.533189 2.931684 1.220522 7 C 1.488125 2.329995 2.248117 3.345906 2.279656 8 O 2.503246 3.538836 2.931670 4.533103 3.406702 9 O 2.360350 2.360288 3.342106 3.342041 1.409657 10 C 2.985386 2.634929 3.279271 2.643957 3.781308 11 C 2.635216 2.985624 2.644037 3.279298 4.181598 12 H 3.769584 3.266530 3.892853 2.896860 4.491412 13 H 3.267046 3.769737 2.897287 3.892578 5.089066 14 C 2.170720 2.921696 2.423544 3.630428 3.766398 15 C 2.834032 3.190721 3.515003 4.057250 3.485451 16 H 2.560516 3.666426 2.503886 4.407508 4.455958 17 H 2.889670 3.403878 3.660201 4.424965 3.327532 18 H 3.887733 4.278434 4.438226 5.078778 4.572147 19 C 2.920904 2.170279 3.629901 2.423880 2.828186 20 C 3.189797 2.833926 4.056334 3.515505 2.944937 21 H 3.402089 2.889145 4.423228 3.660620 2.415942 22 H 3.665579 2.559823 4.407086 2.504205 2.951948 23 H 4.277750 3.887524 5.078250 4.438669 3.967425 6 7 8 9 10 6 O 0.000000 7 C 3.406686 0.000000 8 O 4.437461 1.220527 0.000000 9 O 2.233882 1.409667 2.233917 0.000000 10 C 4.523932 4.181088 5.163494 4.536599 0.000000 11 C 5.164112 3.781612 4.524093 4.537071 1.396784 12 H 5.117567 5.088624 6.109480 5.409538 1.099476 13 H 6.109912 4.492120 5.118327 5.410201 2.171143 14 C 4.836090 2.828791 3.369036 3.707796 2.393965 15 C 4.337895 2.944920 3.471436 3.346476 2.889160 16 H 5.596784 2.953225 3.106546 4.103874 3.396877 17 H 4.175625 2.416423 2.692275 2.759082 3.838214 18 H 5.340271 3.967915 4.298031 4.389300 3.465283 19 C 3.368896 3.765043 4.834523 3.706615 1.394382 20 C 3.472219 3.483748 4.335690 3.345379 2.494363 21 H 2.693263 3.324477 4.171949 2.756658 3.395644 22 H 3.105574 4.454377 5.595024 4.102160 2.172229 23 H 4.298050 4.570486 5.338061 4.387841 2.975565 11 12 13 14 15 11 C 0.000000 12 H 2.171125 0.000000 13 H 1.099474 2.509320 0.000000 14 C 1.394381 3.394791 2.172935 0.000000 15 C 2.494276 3.983715 3.471443 1.489758 0.000000 16 H 2.172286 4.310827 2.516176 1.102226 2.206053 17 H 3.395603 4.935420 4.313499 2.154441 1.124006 18 H 2.975029 4.492931 3.809768 2.118013 1.126158 19 C 2.393968 2.172952 3.394795 2.711068 2.519060 20 C 2.889300 3.471530 3.983873 2.519118 1.522084 21 H 3.838067 4.313626 4.935248 3.294501 2.179768 22 H 3.396856 2.516104 4.310791 3.801609 3.506901 23 H 3.465997 3.810300 4.493767 3.258471 2.170187 16 17 18 19 20 16 H 0.000000 17 H 2.488864 0.000000 18 H 2.592961 1.800472 0.000000 19 C 3.801572 3.294864 3.258017 0.000000 20 C 3.506901 2.179874 2.170234 1.489731 0.000000 21 H 4.169267 2.291738 2.902476 2.154563 1.124018 22 H 4.882644 4.169829 4.214391 1.102236 2.206003 23 H 4.214841 2.902164 2.261101 2.118099 1.126155 21 22 23 21 H 0.000000 22 H 2.489244 0.000000 23 H 1.800425 2.592727 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 0.291678 0.704752 -1.100194 2 6 0 0.292554 -0.705366 -1.099825 3 1 0 -0.066772 1.346342 -1.908621 4 1 0 -0.065093 -1.347694 -1.908030 5 6 0 1.425721 -1.139285 -0.238331 6 8 0 1.887295 -2.217813 0.098422 7 6 0 1.424187 1.140370 -0.238697 8 8 0 1.884217 2.219647 0.097786 9 8 0 2.077117 0.001057 0.273951 10 6 0 -2.305917 -0.700214 -0.663045 11 6 0 -2.307149 0.696570 -0.663857 12 1 0 -2.913866 -1.257426 -1.390204 13 1 0 -2.916008 1.251892 -1.391698 14 6 0 -1.371779 1.354998 0.133547 15 6 0 -0.966605 0.761557 1.438553 16 1 0 -1.213690 2.440849 0.029441 17 1 0 0.043648 1.147773 1.744522 18 1 0 -1.694234 1.130626 2.214810 19 6 0 -1.369317 -1.356068 0.135037 20 6 0 -0.964851 -0.760526 1.439275 21 1 0 0.046482 -1.143963 1.745213 22 1 0 -1.209483 -2.441792 0.032167 23 1 0 -1.691154 -1.130471 2.216352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200588 0.8809388 0.6754762 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 424.7371844503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_Guess_1_CHDMA_OPTTS_kga08.chk 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, 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= 0.102D+01 DiagD=T ESCF= 12.518012 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390542 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276890 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411771 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373755 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374113 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374324 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374231 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -1.374233 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -1.374236 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.729D-05 DiagD=F ESCF= -1.374235 Diff= 0.999D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.374235 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374236 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.553D-05 DiagD=F ESCF= -1.374235 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374236 Diff=-0.119D-06 RMSDP= 0.917D-05. It= 16 PL= 0.697D-06 DiagD=F ESCF= -1.374236 Diff=-0.737D-06 RMSDP= 0.132D-06. It= 17 PL= 0.378D-06 DiagD=F ESCF= -1.374236 Diff= 0.576D-06 RMSDP= 0.980D-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= 17 J= 13 Difference= 1.6164085910D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.1612176962D-04 Energy= -0.050503221481 NIter= 18. Dipole moment= -2.074216 -0.001310 -0.700187 ********************************************************************** 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 -- -1.55588 -1.45663 -1.44460 -1.36898 -1.23232 Alpha occ. eigenvalues -- -1.19005 -1.18102 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59050 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45534 -0.45525 -0.44543 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205290 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829361 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677339 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263201 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677336 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263230 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264592 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148906 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 0.859930 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080667 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892467 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.080717 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.151549 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892477 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861883 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897088 Mulliken atomic charges: 1 1 C -0.205290 2 C -0.205123 3 H 0.170639 4 H 0.170612 5 C 0.322661 6 O -0.263201 7 C 0.322664 8 O -0.263230 9 O -0.264592 10 C -0.148906 11 C -0.148987 12 H 0.140073 13 H 0.140070 14 C -0.080667 15 C -0.151564 16 H 0.138127 17 H 0.107533 18 H 0.102895 19 C -0.080717 20 C -0.151549 21 H 0.107523 22 H 0.138117 23 H 0.102912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034651 2 C -0.034512 3 H 0.000000 4 H 0.000000 5 C 0.322661 6 O -0.263201 7 C 0.322664 8 O -0.263230 9 O -0.264592 10 C -0.008833 11 C -0.008917 12 H 0.000000 13 H 0.000000 14 C 0.057460 15 C 0.058864 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.057400 20 C 0.058886 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.136457 2 C -0.135939 3 H 0.094517 4 H 0.094481 5 C 1.154946 6 O -0.718054 7 C 1.155007 8 O -0.718032 9 O -0.819724 10 C -0.156953 11 C -0.157298 12 H 0.140663 13 H 0.140660 14 C -0.118968 15 C -0.063239 16 H 0.098365 17 H 0.057205 18 H 0.058160 19 C -0.119443 20 C -0.063223 21 H 0.057189 22 H 0.098400 23 H 0.058174 Sum of APT charges= 0.00043 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041940 2 C -0.041458 3 H 0.000000 4 H 0.000000 5 C 1.154946 6 O -0.718054 7 C 1.155007 8 O -0.718032 9 O -0.819724 10 C -0.016290 11 C -0.016639 12 H 0.000000 13 H 0.000000 14 C -0.020604 15 C 0.052126 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.021043 20 C 0.052140 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00043 Full mass-weighted force constant matrix: Low frequencies --- -811.2784 -4.6505 -3.9566 -0.3148 0.0344 0.1416 Low frequencies --- 0.4000 60.6522 123.8132 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3308975 16.5660148 8.9868647 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -811.2784 60.6520 123.8132 Red. masses -- 7.0392 4.4859 7.1675 Frc consts -- 2.7297 0.0097 0.0647 IR Inten -- 96.6309 0.5534 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.12 -0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 2 6 0.25 0.12 -0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 3 1 -0.28 0.12 0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 4 1 -0.28 -0.12 0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 5 6 0.02 0.00 0.01 0.00 0.04 0.09 0.11 -0.07 0.00 6 8 -0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.11 7 6 0.02 0.00 0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 8 8 -0.01 0.00 0.00 0.01 0.07 -0.19 -0.33 -0.01 0.11 9 8 0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 10 6 0.05 -0.09 0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 11 6 0.05 0.09 0.05 0.04 0.10 0.07 0.08 0.15 -0.02 12 1 0.18 0.05 -0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 13 1 0.18 -0.05 -0.18 0.07 0.20 0.13 0.15 0.21 -0.04 14 6 -0.32 0.07 0.16 0.10 -0.04 0.12 0.15 0.06 -0.03 15 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.04 0.04 0.00 16 1 -0.04 0.02 0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 17 1 0.02 0.01 -0.08 0.16 -0.33 0.02 0.05 -0.02 0.06 18 1 0.07 -0.03 0.08 0.19 -0.15 0.12 0.02 0.09 -0.05 19 6 -0.32 -0.07 0.16 -0.09 -0.04 -0.12 -0.15 0.06 0.03 20 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 -0.04 0.04 0.00 21 1 0.02 -0.01 -0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 22 1 -0.04 -0.02 0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 23 1 0.07 0.03 0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 4 5 6 A A A Frequencies -- 139.1838 167.3334 219.1045 Red. masses -- 8.3605 14.4151 4.4194 Frc consts -- 0.0954 0.2378 0.1250 IR Inten -- 4.1426 0.3675 0.2166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.20 -0.01 0.00 0.08 0.01 0.09 0.00 2 6 -0.03 0.00 0.20 -0.01 0.00 0.08 -0.01 0.09 0.00 3 1 -0.04 -0.01 0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 4 1 -0.04 0.01 0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 5 6 0.11 0.00 0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 6 8 0.29 0.01 -0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 7 6 0.11 0.00 0.03 0.11 0.00 -0.06 0.04 0.07 0.03 8 8 0.29 -0.01 -0.19 -0.15 0.00 0.29 0.04 0.05 0.08 9 8 0.14 0.00 -0.01 0.52 0.00 -0.59 0.00 0.04 0.00 10 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 11 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 12 1 -0.04 0.00 -0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 13 1 -0.04 0.00 -0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 14 6 -0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 15 6 -0.24 0.00 0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 16 1 -0.18 0.00 0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 17 1 -0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 -0.16 18 1 -0.26 0.01 0.02 -0.10 0.00 0.00 0.24 0.19 -0.11 19 6 -0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 20 6 -0.24 0.00 0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 21 1 -0.24 0.01 0.05 -0.09 0.00 -0.01 -0.22 -0.20 0.16 22 1 -0.18 0.00 0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 23 1 -0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 0.11 7 8 9 A A A Frequencies -- 234.6708 257.6799 359.3642 Red. masses -- 3.8317 1.9132 3.0002 Frc consts -- 0.1243 0.0748 0.2283 IR Inten -- 3.3583 0.1324 2.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 2 6 0.04 0.00 0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 3 1 0.04 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 4 1 0.04 0.00 0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 5 6 0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 -0.05 6 8 0.06 0.02 0.07 -0.03 0.01 0.03 0.03 0.02 0.03 7 6 0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 -0.05 8 8 0.06 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 9 8 0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 6 -0.22 0.00 0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 11 6 -0.22 0.00 0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 12 1 -0.39 0.00 0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 13 1 -0.39 0.00 0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 14 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 15 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 16 1 -0.09 0.00 -0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 17 1 0.15 0.01 -0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 18 1 0.23 -0.01 -0.05 -0.40 -0.21 -0.14 -0.33 0.01 -0.12 19 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 20 6 0.12 0.00 -0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 21 1 0.15 -0.01 -0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 22 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 23 1 0.23 0.01 -0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6792 446.6879 500.6711 Red. masses -- 11.0574 7.0398 2.1226 Frc consts -- 0.9944 0.8276 0.3135 IR Inten -- 19.6175 0.0302 0.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 2 6 -0.16 -0.02 -0.11 -0.21 -0.02 0.29 0.00 0.01 -0.04 3 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 4 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 5 6 -0.13 -0.02 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 6 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 7 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 8 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 9 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 10 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 11 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 12 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 13 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 14 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 15 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 16 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 17 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 18 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 19 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 20 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 21 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 22 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 23 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 13 14 15 A A A Frequencies -- 554.9310 581.9208 601.4543 Red. masses -- 6.2309 5.5747 5.5623 Frc consts -- 1.1305 1.1122 1.1855 IR Inten -- 17.5090 0.4740 1.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 2 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 3 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 4 1 0.35 -0.34 0.11 -0.04 0.03 0.00 -0.03 0.00 0.04 5 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 6 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 7 6 -0.23 0.13 -0.06 0.08 -0.01 -0.03 -0.09 0.00 0.09 8 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 9 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 10 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 11 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 12 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 14 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 15 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 16 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 17 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 18 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 19 6 -0.01 -0.01 -0.03 -0.10 -0.07 -0.12 0.04 -0.31 -0.04 20 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 21 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 22 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 23 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.1482 698.0509 734.4420 Red. masses -- 6.7830 12.1720 6.0599 Frc consts -- 1.8163 3.4945 1.9259 IR Inten -- 9.2724 0.8623 4.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 2 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 3 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 4 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 5 6 -0.27 0.03 0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 6 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 7 6 -0.27 -0.03 0.32 0.05 -0.39 -0.04 0.09 -0.06 -0.30 8 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 9 8 0.12 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 10 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 11 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 13 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 14 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 15 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 17 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 19 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 20 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 21 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 22 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 23 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.4882 802.0767 819.5094 Red. masses -- 5.8274 1.1460 1.2141 Frc consts -- 2.0435 0.4344 0.4804 IR Inten -- 7.6079 72.1840 0.3686 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 2 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 3 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 4 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 5 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 6 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 11 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 13 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 14 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 15 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 16 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 17 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 18 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 19 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 20 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 21 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 22 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 23 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 22 23 24 A A A Frequencies -- 877.5425 891.5932 970.8565 Red. masses -- 1.5099 1.1529 1.4826 Frc consts -- 0.6851 0.5400 0.8234 IR Inten -- 1.2946 13.5638 1.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 2 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 3 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 4 1 0.02 0.07 -0.02 0.38 0.10 -0.28 -0.41 -0.16 0.32 5 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 6 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 8 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 11 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 12 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 13 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 14 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 15 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 16 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 17 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 18 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 19 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 20 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 21 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 22 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 23 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.5954 984.5061 996.7365 Red. masses -- 1.3215 1.4598 2.0600 Frc consts -- 0.7426 0.8337 1.2058 IR Inten -- 0.0545 2.7381 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.04 0.00 -0.01 0.05 -0.01 -0.04 2 6 0.01 0.00 -0.03 -0.04 0.00 0.01 -0.05 -0.01 0.04 3 1 -0.26 0.17 0.23 -0.24 0.13 0.22 -0.28 0.11 0.22 4 1 -0.26 -0.17 0.23 0.24 0.13 -0.22 0.28 0.11 -0.22 5 6 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 6 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 8 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.05 -0.10 -0.01 0.09 0.07 0.07 0.07 11 6 -0.02 0.00 0.05 0.10 -0.01 -0.09 -0.07 0.07 -0.07 12 1 0.20 0.00 -0.13 0.41 0.04 -0.39 -0.02 0.11 0.11 13 1 0.20 0.00 -0.14 -0.41 0.04 0.39 0.02 0.11 -0.11 14 6 0.07 -0.04 -0.03 -0.01 0.01 0.01 0.02 -0.14 -0.01 15 6 -0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 0.05 0.03 16 1 -0.37 0.05 0.28 0.15 -0.03 -0.07 -0.34 -0.05 0.29 17 1 0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 0.11 0.18 18 1 0.03 0.15 -0.06 0.03 0.01 0.04 -0.08 0.14 -0.13 19 6 0.07 0.04 -0.03 0.01 0.01 -0.01 -0.02 -0.14 0.01 20 6 -0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 0.05 -0.03 21 1 0.04 0.17 -0.05 0.00 0.00 0.04 0.02 0.11 -0.18 22 1 -0.37 -0.06 0.28 -0.15 -0.03 0.07 0.34 -0.05 -0.29 23 1 0.03 -0.15 -0.06 -0.03 0.01 -0.04 0.08 0.14 0.13 28 29 30 A A A Frequencies -- 1059.0765 1063.9221 1069.2062 Red. masses -- 1.6379 2.0732 2.1150 Frc consts -- 1.0824 1.3826 1.4246 IR Inten -- 0.0752 1.9098 18.7767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 2 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 3 1 0.22 0.03 -0.04 -0.12 0.18 0.15 -0.46 -0.38 -0.23 4 1 -0.22 0.03 0.04 -0.12 -0.18 0.15 0.46 -0.38 0.23 5 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 0.03 -0.05 6 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 7 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 0.03 0.05 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 9 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 10 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 11 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 12 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 13 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 14 6 -0.06 0.03 0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 15 6 0.13 0.00 0.02 0.03 0.14 0.12 0.03 0.00 0.02 16 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 17 1 0.01 -0.11 0.45 0.01 0.18 0.08 0.01 -0.06 0.13 18 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 -0.03 -0.03 -0.02 19 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 0.01 0.02 0.00 20 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 21 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 -0.01 -0.06 -0.13 22 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 23 1 0.21 -0.04 0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 31 32 33 A A A Frequencies -- 1095.8303 1099.6426 1101.8051 Red. masses -- 1.1617 5.3823 1.6986 Frc consts -- 0.8219 3.8346 1.2149 IR Inten -- 3.3446 2.7575 9.3309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 0.24 -0.01 0.20 -0.03 0.02 0.01 2 6 -0.05 -0.03 -0.03 0.24 0.01 0.20 0.04 0.02 -0.01 3 1 0.32 0.55 0.22 0.35 0.20 0.33 0.11 -0.09 -0.14 4 1 0.32 -0.55 0.22 0.36 -0.20 0.33 -0.11 -0.09 0.14 5 6 0.03 0.00 0.00 -0.02 0.07 -0.04 0.00 0.01 0.00 6 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 0.01 0.00 7 6 0.03 0.00 0.00 -0.02 -0.07 -0.04 0.00 0.01 0.00 8 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 0.01 0.00 9 8 -0.02 0.00 -0.01 -0.24 0.00 -0.18 0.00 -0.03 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 12 1 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.15 0.36 -0.20 13 1 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 14 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 15 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 16 1 0.13 -0.01 0.04 -0.16 0.00 -0.09 0.15 -0.11 0.02 17 1 -0.02 0.03 -0.03 0.01 -0.01 0.01 -0.07 0.26 -0.12 18 1 0.00 -0.11 0.04 0.00 0.11 -0.04 -0.12 0.17 -0.27 19 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 20 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 21 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 22 1 0.13 0.01 0.04 -0.16 0.00 -0.09 -0.15 -0.11 -0.02 23 1 0.01 0.11 0.04 0.00 -0.11 -0.04 0.12 0.17 0.27 34 35 36 A A A Frequencies -- 1160.5599 1167.4303 1182.3121 Red. masses -- 1.1599 1.1564 1.2225 Frc consts -- 0.9204 0.9286 1.0068 IR Inten -- 1.3509 3.1993 0.6695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 4 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 5 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 10 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 11 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 12 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 13 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 14 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 15 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 16 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 17 1 0.09 -0.35 0.29 -0.07 0.41 -0.08 -0.02 0.08 0.01 18 1 -0.09 0.38 -0.29 0.02 -0.51 0.17 0.05 -0.10 0.12 19 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 20 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 21 1 0.09 0.35 0.29 0.07 0.41 0.08 -0.02 -0.08 0.01 22 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 23 1 -0.09 -0.39 -0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.8029 1203.0076 1208.4383 Red. masses -- 1.4544 1.5058 2.0738 Frc consts -- 1.2315 1.2840 1.7843 IR Inten -- 88.5654 0.8683 166.6367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 2 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 3 1 -0.11 -0.12 -0.07 0.07 0.01 -0.03 0.21 0.21 0.11 4 1 0.11 -0.12 0.07 0.07 -0.01 -0.03 -0.21 0.21 -0.12 5 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 0.10 0.07 6 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 7 6 0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 8 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 9 8 0.00 0.11 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 10 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 11 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 12 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 0.10 -0.25 0.09 13 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 -0.10 -0.25 -0.09 14 6 0.01 0.01 0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 15 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 16 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 0.25 0.02 0.41 17 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 18 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 19 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 20 6 -0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 21 1 0.03 0.18 0.06 0.01 0.06 -0.04 0.03 0.19 0.07 22 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.41 23 1 0.00 0.04 0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7502 1303.9779 1335.8389 Red. masses -- 1.1068 2.6410 1.3209 Frc consts -- 1.0071 2.6458 1.3887 IR Inten -- 3.2026 0.0618 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 3 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 4 1 0.05 0.00 -0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 5 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 11 6 0.02 0.01 0.02 0.00 0.01 0.00 0.03 0.06 0.02 12 1 0.03 -0.04 0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 13 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 14 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 15 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 16 1 0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 17 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 18 1 -0.07 0.36 -0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 19 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 20 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 21 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 0.05 0.23 0.16 22 1 0.12 0.01 0.23 0.03 0.00 0.00 0.20 -0.02 0.31 23 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 0.02 0.22 0.12 43 44 45 A A A Frequencies -- 1391.6032 1401.3729 1409.5386 Red. masses -- 8.1312 1.1165 3.5039 Frc consts -- 9.2776 1.2918 4.1017 IR Inten -- 220.2477 5.3809 1.5356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 4 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 5 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 11 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 12 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 13 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 14 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 15 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 16 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 17 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 18 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 19 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 20 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 21 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 22 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 23 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.08 0.18 0.19 46 47 48 A A A Frequencies -- 1415.0333 1442.4013 1470.8793 Red. masses -- 1.1217 2.2895 6.0577 Frc consts -- 1.3233 2.8064 7.7217 IR Inten -- 3.2280 2.8860 95.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 3 1 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 4 1 -0.02 0.01 -0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 11 6 -0.01 0.01 -0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 12 1 -0.01 0.00 -0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 13 1 -0.01 0.00 -0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 14 6 0.00 0.01 0.00 -0.02 0.07 -0.08 0.02 0.06 0.18 15 6 0.01 0.04 0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 16 1 0.00 0.01 0.01 0.05 0.07 0.03 0.13 0.01 -0.11 17 1 0.23 -0.23 -0.40 0.01 0.33 -0.32 -0.02 0.11 -0.08 18 1 -0.35 -0.25 -0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 19 6 0.00 -0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 20 6 0.01 -0.04 0.05 -0.05 -0.10 -0.17 0.00 0.00 -0.06 21 1 0.23 0.24 -0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 22 1 0.00 -0.01 0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 23 1 -0.35 0.25 -0.19 0.15 0.28 0.23 -0.04 -0.19 -0.16 49 50 51 A A A Frequencies -- 1544.1652 1665.7508 1691.7276 Red. masses -- 4.5803 9.5879 8.3934 Frc consts -- 6.4347 15.6746 14.1530 IR Inten -- 1.8992 14.3330 17.1199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 2 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 3 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 4 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.09 0.24 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 11 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 12 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 13 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 14 6 -0.17 -0.01 -0.22 0.11 0.13 0.16 -0.26 -0.13 -0.31 15 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 16 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 17 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 18 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 19 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 20 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 21 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 22 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 23 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.5491 2175.9181 2980.5008 Red. masses -- 13.1565 12.8707 1.0869 Frc consts -- 34.1372 35.9036 5.6889 IR Inten -- 632.2404 202.2992 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 3 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 5 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 6 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 7 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 16 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 18 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 21 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 22 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 55 56 57 A A A Frequencies -- 3003.1848 3071.7780 3073.0191 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8129 5.8256 5.8514 IR Inten -- 17.1170 11.7323 4.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 0.50 0.18 0.13 18 1 -0.34 0.19 0.39 -0.30 0.13 0.29 -0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 21 1 -0.38 0.16 -0.13 0.51 -0.18 0.14 -0.49 0.17 -0.13 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.30 0.14 -0.30 58 59 60 A A A Frequencies -- 3165.4007 3166.5585 3186.3740 Red. masses -- 1.0789 1.0780 1.0774 Frc consts -- 6.3691 6.3687 6.4447 IR Inten -- 57.3739 4.8044 32.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 12 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 13 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 14 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.67 -0.07 0.10 0.69 -0.07 0.02 0.11 -0.01 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.11 0.70 0.07 0.10 -0.66 -0.07 -0.02 0.11 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.5791 3224.3227 3230.4189 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5401 6.6189 6.6840 IR Inten -- 59.1636 46.3545 82.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 3 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 4 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.224752048.656762671.80569 X 1.00000 -0.00003 0.00255 Y 0.00003 1.00000 0.00003 Z -0.00255 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22006 0.88094 0.67548 1 imaginary frequencies ignored. Zero-point vibrational energy 486481.6 (Joules/Mol) 116.27189 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.26 178.14 200.25 240.76 315.24 (Kelvin) 337.64 370.74 517.04 562.10 642.68 720.35 798.42 837.25 865.36 969.95 1004.34 1056.70 1110.00 1154.01 1179.09 1262.59 1282.80 1396.84 1405.10 1416.48 1434.08 1523.77 1530.74 1538.35 1576.65 1582.14 1585.25 1669.78 1679.67 1701.08 1724.81 1730.86 1738.67 1788.04 1876.13 1921.97 2002.20 2016.26 2028.01 2035.91 2075.29 2116.26 2221.71 2396.64 2434.02 3019.34 3130.66 4288.27 4320.91 4419.60 4421.38 4554.30 4555.97 4584.48 4599.16 4639.08 4647.85 Zero-point correction= 0.185291 (Hartree/Particle) Thermal correction to Energy= 0.195293 Thermal correction to Enthalpy= 0.196237 Thermal correction to Gibbs Free Energy= 0.149524 Sum of electronic and zero-point Energies= 0.134788 Sum of electronic and thermal Energies= 0.144790 Sum of electronic and thermal Enthalpies= 0.145734 Sum of electronic and thermal Free Energies= 0.099021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.548 39.245 98.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.771 33.283 26.407 Vibration 1 0.597 1.973 4.436 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.966 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.167463D-68 -68.776081 -158.362780 Total V=0 0.282947D+17 16.451705 37.881451 Vib (Bot) 0.176036D-82 -82.754398 -190.549042 Vib (Bot) 1 0.340445D+01 0.532047 1.225084 Vib (Bot) 2 0.164905D+01 0.217234 0.500200 Vib (Bot) 3 0.146124D+01 0.164720 0.379283 Vib (Bot) 4 0.120538D+01 0.081123 0.186793 Vib (Bot) 5 0.903121D+00 -0.044254 -0.101899 Vib (Bot) 6 0.837567D+00 -0.076981 -0.177254 Vib (Bot) 7 0.754628D+00 -0.122267 -0.281530 Vib (Bot) 8 0.510257D+00 -0.292211 -0.672840 Vib (Bot) 9 0.459312D+00 -0.337892 -0.778024 Vib (Bot) 10 0.384939D+00 -0.414609 -0.954671 Vib (Bot) 11 0.328070D+00 -0.484033 -1.114528 Vib (Bot) 12 0.281456D+00 -0.550589 -1.267778 Vib (Bot) 13 0.261357D+00 -0.582766 -1.341869 Vib (Bot) 14 0.247893D+00 -0.605736 -1.394758 Vib (V=0) 0.297433D+03 2.473389 5.695189 Vib (V=0) 1 0.394097D+01 0.595604 1.371428 Vib (V=0) 2 0.222319D+01 0.346976 0.798941 Vib (V=0) 3 0.204441D+01 0.310569 0.715111 Vib (V=0) 4 0.180497D+01 0.256469 0.590542 Vib (V=0) 5 0.153229D+01 0.185342 0.426765 Vib (V=0) 6 0.147546D+01 0.168927 0.388968 Vib (V=0) 7 0.140524D+01 0.147751 0.340210 Vib (V=0) 8 0.121440D+01 0.084361 0.194247 Vib (V=0) 9 0.117895D+01 0.071494 0.164621 Vib (V=0) 10 0.113101D+01 0.053468 0.123114 Vib (V=0) 11 0.109802D+01 0.040611 0.093510 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105808D+01 0.024518 0.056454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101859D+07 6.008001 13.833932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000109 0.000035595 -0.000003491 2 6 0.000021730 -0.000002645 0.000018695 3 1 -0.000008250 0.000001713 -0.000001247 4 1 -0.000002567 -0.000011049 -0.000008083 5 6 0.000004699 0.000027032 -0.000008356 6 8 0.000035257 -0.000034622 0.000011046 7 6 0.000034544 0.000012634 0.000001535 8 8 -0.000053792 -0.000001101 0.000004165 9 8 0.000008087 -0.000010570 -0.000001747 10 6 0.000016794 -0.000008383 -0.000015119 11 6 0.000005625 0.000017256 -0.000010168 12 1 0.000000370 0.000003213 -0.000000626 13 1 -0.000002404 0.000002063 0.000002217 14 6 -0.000056257 -0.000003358 -0.000004469 15 6 0.000006088 -0.000011262 0.000012838 16 1 -0.000002227 -0.000000165 0.000005487 17 1 0.000000467 0.000004619 -0.000000937 18 1 0.000000944 0.000003747 -0.000005994 19 6 -0.000015329 -0.000005356 0.000014595 20 6 0.000035018 -0.000011258 -0.000018952 21 1 -0.000014842 -0.000000549 0.000010285 22 1 -0.000007078 -0.000005645 -0.000003479 23 1 -0.000006768 -0.000001911 0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056257 RMS 0.000015945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051835 RMS 0.000010667 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.24544 0.00115 0.00262 0.00435 0.00610 Eigenvalues --- 0.00796 0.01054 0.01113 0.01375 0.01471 Eigenvalues --- 0.01849 0.01892 0.02449 0.02518 0.02854 Eigenvalues --- 0.02981 0.03220 0.03402 0.03716 0.03827 Eigenvalues --- 0.04567 0.04720 0.05253 0.05764 0.06326 Eigenvalues --- 0.07534 0.07992 0.09726 0.10323 0.10786 Eigenvalues --- 0.10974 0.11227 0.11408 0.14335 0.14799 Eigenvalues --- 0.17046 0.18161 0.18361 0.20240 0.24479 Eigenvalues --- 0.29567 0.29887 0.30875 0.31470 0.32273 Eigenvalues --- 0.34627 0.34914 0.35103 0.35939 0.36607 Eigenvalues --- 0.36650 0.37432 0.37801 0.39597 0.42052 Eigenvalues --- 0.45086 0.47977 0.57236 0.62047 0.67790 Eigenvalues --- 0.79547 1.01011 1.048341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.27075 0.01535 -0.00417 0.01269 0.00872 R6 R7 R8 R9 R10 1 -0.24512 0.01085 -0.00850 -0.05861 0.02781 R11 R12 R13 R14 R15 1 0.00906 -0.00717 -0.15054 0.00410 -0.23080 R16 R17 R18 R19 R20 1 0.00012 0.22837 -0.00038 0.23062 0.03891 R21 R22 R23 R24 R25 1 0.00714 -0.02901 -0.00042 -0.01482 0.04317 R26 R27 R28 A1 A2 1 0.00546 -0.03003 -0.00186 -0.01942 -0.04723 A3 A4 A5 A6 A7 1 -0.00287 -0.01852 -0.04233 -0.01086 -0.00242 A8 A9 A10 A11 A12 1 0.06063 -0.00622 0.02601 -0.01973 0.03097 A13 A14 A15 A16 A17 1 0.00188 0.03432 -0.12489 -0.03614 0.04474 A18 A19 A20 A21 A22 1 0.02800 0.03232 -0.01579 -0.01851 0.03531 A23 A24 A25 A26 A27 1 -0.02045 -0.01716 -0.03269 -0.01583 -0.00574 A28 A29 A30 A31 A32 1 -0.05992 0.05325 -0.01468 -0.00707 0.03911 A33 A34 A35 A36 A37 1 -0.00966 -0.20110 -0.15108 -0.02802 -0.01806 A38 A39 A40 A41 A42 1 -0.00602 -0.03051 0.04419 -0.00225 -0.07002 A43 A44 A45 A46 A47 1 0.06075 0.00072 0.02682 -0.26585 -0.23652 A48 D1 D2 D3 D4 1 -0.20869 0.00308 -0.12574 -0.07160 0.14490 D5 D6 D7 D8 D9 1 0.01607 0.07022 -0.02709 -0.05425 -0.05976 D10 D11 D12 D13 D14 1 0.10991 0.08274 0.07724 -0.00225 0.02706 D15 D16 D17 D18 D19 1 -0.12708 -0.09777 0.05049 -0.00333 0.00777 D20 D21 D22 D23 D24 1 -0.04605 -0.06155 -0.03841 0.01828 -0.01004 D25 D26 D27 D28 D29 1 0.07169 0.05020 -0.04574 0.09663 0.05843 D30 D31 D32 D33 D34 1 0.00240 0.01953 -0.01266 0.00447 0.13440 D35 D36 D37 D38 D39 1 -0.01333 0.12440 -0.02333 -0.13452 0.01924 D40 D41 D42 D43 D44 1 -0.12260 0.03115 0.11793 0.10802 0.12359 D45 D46 D47 D48 D49 1 -0.03086 -0.04078 -0.02520 0.12269 0.03659 D50 D51 D52 D53 D54 1 0.09404 0.00795 0.08898 0.00288 0.00484 D55 D56 D57 D58 D59 1 -0.07551 -0.05089 0.06422 -0.01614 0.00849 D60 D61 D62 D63 D64 1 0.05614 -0.02422 0.00041 -0.13048 -0.11202 D65 D66 D67 D68 D69 1 -0.11026 0.01307 0.03153 0.03329 -0.05796 D70 D71 D72 D73 D74 1 -0.03307 0.04110 -0.11560 -0.09071 -0.01654 D75 D76 D77 1 -0.07891 -0.05401 0.02015 Angle between quadratic step and forces= 82.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045117 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66474 -0.00002 0.00000 0.00001 0.00001 2.66474 R2 2.06463 -0.00001 0.00000 0.00000 0.00000 2.06463 R3 2.81215 -0.00001 0.00000 0.00000 0.00000 2.81215 R4 2.06464 0.00000 0.00000 -0.00001 -0.00001 2.06463 R5 2.81215 -0.00001 0.00000 -0.00001 -0.00001 2.81215 R6 5.45969 0.00001 0.00000 0.00031 0.00031 5.46000 R7 2.30645 -0.00004 0.00000 -0.00003 -0.00003 2.30642 R8 2.66387 -0.00001 0.00000 -0.00002 -0.00002 2.66385 R9 4.56547 0.00001 0.00000 0.00047 0.00047 4.56594 R10 5.08953 -0.00001 0.00000 -0.00104 -0.00104 5.08849 R11 2.30646 -0.00005 0.00000 -0.00004 -0.00004 2.30642 R12 2.66388 -0.00002 0.00000 -0.00004 -0.00004 2.66385 R13 4.56638 0.00001 0.00000 -0.00045 -0.00045 4.56593 R14 5.08766 0.00000 0.00000 0.00083 0.00083 5.08849 R15 2.63954 -0.00003 0.00000 -0.00006 -0.00006 2.63948 R16 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R17 2.63500 -0.00002 0.00000 0.00001 0.00001 2.63501 R18 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R19 2.63500 -0.00002 0.00000 0.00001 0.00001 2.63501 R20 2.81524 -0.00001 0.00000 -0.00002 -0.00002 2.81522 R21 2.08291 0.00000 0.00000 0.00002 0.00002 2.08292 R22 2.12406 0.00002 0.00000 0.00002 0.00002 2.12408 R23 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R24 2.87632 -0.00002 0.00000 -0.00003 -0.00003 2.87629 R25 2.81518 0.00001 0.00000 0.00004 0.00004 2.81522 R26 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 R27 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R28 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 A1 2.19893 -0.00001 0.00000 -0.00012 -0.00012 2.19881 A2 1.86722 0.00001 0.00000 0.00004 0.00004 1.86727 A3 2.10150 0.00000 0.00000 0.00001 0.00001 2.10152 A4 2.19878 0.00001 0.00000 0.00003 0.00003 2.19881 A5 1.86734 -0.00001 0.00000 -0.00007 -0.00007 1.86727 A6 1.72340 0.00000 0.00000 0.00058 0.00058 1.72398 A7 2.10143 0.00000 0.00000 0.00009 0.00009 2.10152 A8 2.22851 -0.00001 0.00000 -0.00070 -0.00070 2.22781 A9 2.35373 -0.00001 0.00000 -0.00005 -0.00005 2.35368 A10 1.90326 0.00001 0.00000 0.00005 0.00005 1.90332 A11 2.02619 0.00001 0.00000 0.00000 0.00000 2.02619 A12 1.53780 0.00000 0.00000 0.00086 0.00086 1.53866 A13 2.35363 0.00000 0.00000 0.00005 0.00005 2.35368 A14 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90332 A15 1.61205 0.00000 0.00000 -0.00013 -0.00013 1.61192 A16 2.02622 -0.00001 0.00000 -0.00004 -0.00004 2.02619 A17 1.53942 0.00000 0.00000 -0.00077 -0.00077 1.53865 A18 1.88348 -0.00001 0.00000 -0.00002 -0.00002 1.88346 A19 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A20 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 A21 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A22 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A23 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06151 A24 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A25 2.08897 0.00002 0.00000 0.00008 0.00008 2.08905 A26 2.10294 -0.00001 0.00000 -0.00011 -0.00011 2.10283 A27 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02210 A28 1.92413 0.00002 0.00000 0.00001 0.00001 1.92414 A29 1.87291 0.00000 0.00000 0.00010 0.00010 1.87301 A30 1.98131 -0.00002 0.00000 -0.00005 -0.00005 1.98125 A31 1.85509 -0.00001 0.00000 -0.00005 -0.00005 1.85505 A32 1.92031 0.00000 0.00000 -0.00002 -0.00002 1.92029 A33 1.90513 0.00001 0.00000 0.00001 0.00001 1.90514 A34 1.86401 0.00003 0.00000 0.00034 0.00034 1.86435 A35 2.19538 0.00002 0.00000 -0.00002 -0.00002 2.19536 A36 2.08912 0.00000 0.00000 -0.00007 -0.00007 2.08905 A37 2.10284 0.00000 0.00000 -0.00001 -0.00001 2.10283 A38 2.02207 0.00000 0.00000 0.00002 0.00002 2.02210 A39 1.98126 0.00001 0.00000 -0.00001 -0.00001 1.98125 A40 1.92016 -0.00001 0.00000 0.00013 0.00013 1.92029 A41 1.90507 0.00001 0.00000 0.00007 0.00007 1.90514 A42 1.92432 0.00000 0.00000 -0.00018 -0.00018 1.92414 A43 1.87306 -0.00001 0.00000 -0.00005 -0.00005 1.87301 A44 1.85502 0.00000 0.00000 0.00003 0.00003 1.85505 A45 0.92755 -0.00001 0.00000 0.00003 0.00003 0.92758 A46 1.32515 0.00002 0.00000 -0.00011 -0.00011 1.32504 A47 1.86453 0.00002 0.00000 -0.00019 -0.00019 1.86434 A48 2.19513 0.00001 0.00000 0.00023 0.00023 2.19536 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.63789 0.00000 0.00000 0.00007 0.00007 2.63796 D3 -2.63821 0.00000 0.00000 0.00030 0.00030 -2.63791 D4 -2.63801 0.00000 0.00000 0.00005 0.00005 -2.63795 D5 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D6 1.00691 0.00000 0.00000 0.00041 0.00041 1.00732 D7 3.12904 0.00000 0.00000 -0.00006 -0.00006 3.12898 D8 -0.00971 0.00000 0.00000 -0.00019 -0.00019 -0.00990 D9 -1.56154 0.00001 0.00000 0.00067 0.00067 -1.56087 D10 0.45721 0.00000 0.00000 0.00009 0.00009 0.45731 D11 -2.68153 0.00000 0.00000 -0.00004 -0.00004 -2.68157 D12 2.04982 0.00001 0.00000 0.00082 0.00082 2.05064 D13 -3.12874 0.00000 0.00000 -0.00024 -0.00024 -3.12898 D14 0.01002 0.00000 0.00000 -0.00012 -0.00012 0.00990 D15 -0.45717 0.00000 0.00000 -0.00014 -0.00014 -0.45731 D16 2.68158 0.00000 0.00000 -0.00002 -0.00002 2.68157 D17 -2.23927 0.00001 0.00000 0.00035 0.00035 -2.23892 D18 1.24726 0.00002 0.00000 -0.00060 -0.00060 1.24666 D19 1.41810 0.00000 0.00000 0.00039 0.00039 1.41849 D20 -1.37856 0.00001 0.00000 -0.00056 -0.00056 -1.37912 D21 -0.01609 0.00000 0.00000 0.00000 0.00000 -0.01609 D22 3.12326 0.00000 0.00000 0.00010 0.00010 3.12336 D23 -1.61905 -0.00001 0.00000 -0.00026 -0.00026 -1.61930 D24 1.83333 0.00001 0.00000 -0.00098 -0.00098 1.83235 D25 0.01598 0.00000 0.00000 0.00011 0.00011 0.01609 D26 -3.12337 0.00000 0.00000 0.00001 0.00001 -3.12336 D27 1.61959 0.00000 0.00000 -0.00029 -0.00029 1.61930 D28 0.07090 0.00001 0.00000 -0.00088 -0.00088 0.07002 D29 -1.83152 0.00000 0.00000 -0.00084 -0.00084 -1.83236 D30 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D31 -2.97320 0.00000 0.00000 0.00013 0.00013 -2.97307 D32 2.97302 -0.00001 0.00000 0.00005 0.00005 2.97307 D33 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00000 D34 0.59958 0.00000 0.00000 0.00016 0.00016 0.59974 D35 -2.94898 0.00000 0.00000 0.00000 0.00000 -2.94898 D36 -2.71116 0.00000 0.00000 0.00013 0.00013 -2.71103 D37 0.02346 -0.00001 0.00000 -0.00003 -0.00003 0.02343 D38 -0.59968 -0.00001 0.00000 -0.00006 -0.00006 -0.59974 D39 2.94887 0.00000 0.00000 0.00012 0.00012 2.94898 D40 2.71105 0.00000 0.00000 -0.00002 -0.00002 2.71103 D41 -0.02359 0.00000 0.00000 0.00016 0.00016 -0.02343 D42 2.73765 0.00000 0.00000 -0.00033 -0.00033 2.73732 D43 -1.53238 0.00000 0.00000 -0.00032 -0.00032 -1.53270 D44 0.57418 0.00000 0.00000 -0.00027 -0.00027 0.57390 D45 -0.79269 0.00000 0.00000 -0.00052 -0.00052 -0.79321 D46 1.22047 0.00000 0.00000 -0.00051 -0.00051 1.21995 D47 -2.95616 0.00000 0.00000 -0.00046 -0.00046 -2.95662 D48 -0.74153 0.00001 0.00000 0.00085 0.00085 -0.74068 D49 -0.36556 0.00000 0.00000 0.00114 0.00114 -0.36443 D50 -2.76588 0.00000 0.00000 0.00075 0.00075 -2.76513 D51 -2.38992 -0.00001 0.00000 0.00104 0.00104 -2.38888 D52 1.45680 0.00000 0.00000 0.00078 0.00078 1.45758 D53 1.83276 -0.00001 0.00000 0.00106 0.00106 1.83383 D54 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D55 2.16513 0.00000 0.00000 0.00038 0.00038 2.16551 D56 -2.08893 0.00001 0.00000 0.00053 0.00053 -2.08840 D57 -2.16605 -0.00001 0.00000 0.00055 0.00055 -2.16550 D58 -0.00041 -0.00001 0.00000 0.00042 0.00042 0.00000 D59 2.02871 0.00000 0.00000 0.00057 0.00057 2.02928 D60 2.08779 0.00000 0.00000 0.00061 0.00061 2.08841 D61 -2.02975 0.00000 0.00000 0.00048 0.00048 -2.02927 D62 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00001 D63 -0.57343 0.00000 0.00000 -0.00048 -0.00048 -0.57391 D64 -2.73681 0.00000 0.00000 -0.00051 -0.00051 -2.73732 D65 1.53313 0.00000 0.00000 -0.00043 -0.00043 1.53270 D66 2.95695 0.00000 0.00000 -0.00033 -0.00033 2.95662 D67 0.79357 0.00000 0.00000 -0.00036 -0.00036 0.79321 D68 -1.21968 0.00001 0.00000 -0.00028 -0.00028 -1.21996 D69 -1.49508 0.00002 0.00000 0.00038 0.00038 -1.49471 D70 -1.45851 0.00001 0.00000 0.00094 0.00094 -1.45757 D71 -1.83506 0.00001 0.00000 0.00125 0.00125 -1.83381 D72 0.70321 0.00002 0.00000 0.00034 0.00034 0.70355 D73 0.73979 0.00002 0.00000 0.00090 0.00090 0.74068 D74 0.36323 0.00001 0.00000 0.00120 0.00120 0.36444 D75 2.72779 0.00001 0.00000 0.00021 0.00021 2.72800 D76 2.76436 0.00001 0.00000 0.00077 0.00077 2.76513 D77 2.38781 0.00000 0.00000 0.00108 0.00108 2.38889 Item Value Threshold Converged? 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,0.00000191,-0.00000180|||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:44:18 2011.