Entering Link 1 = C:\G03W\l1.exe PID= 3232. 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. 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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 17-Feb-2011 ****************************************** %chk=endo product optimisation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------- Exo product am1 optimisation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 2 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 C 7 B8 2 A7 1 D6 0 H 9 B9 7 A8 2 D7 0 H 3 B10 1 A9 4 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 4 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 13 B15 3 A14 1 D13 0 H 16 B16 13 A15 3 D14 0 H 16 B17 13 A16 3 D15 0 C 7 B18 2 A17 1 D16 0 C 9 B19 7 A18 2 D17 0 O 19 B20 7 A19 2 D18 0 O 20 B21 9 A20 7 D19 0 O 19 B22 7 A21 2 D20 0 Variables: B1 1.544 B2 2.39112 B3 1.36171 B4 1.07 B5 1.07 B6 1.49873 B7 1.07 B8 1.50841 B9 1.07 B10 1.07 B11 1.07 B12 1.50524 B13 1.07 B14 1.07 B15 1.56131 B16 1.07 B17 1.07 B18 1.53333 B19 1.5295 B20 1.2584 B21 1.2584 B22 1.45648 A1 77.82041 A2 111.22725 A3 124.42522 A4 124.64303 A5 109.11851 A6 106.19342 A7 105.77861 A8 109.21386 A9 140.26134 A10 111.52481 A11 99.34805 A12 106.24982 A13 115.29015 A14 104.84982 A15 107.90269 A16 111.05731 A17 115.87742 A18 103.49981 A19 124.29981 A20 124.02685 A21 111.40118 D1 -16.2667 D2 -153.74318 D3 -153.91749 D4 -75.26363 D5 163.58271 D6 40.76082 D7 149.68164 D8 -32.87646 D9 159.56938 D10 112.09934 D11 128.4308 D12 -110.76353 D13 8.66223 D14 151.26188 D15 -88.58242 D16 -70.31246 D17 -93.65505 D18 -96.74997 D19 161.40235 D20 83.21978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 estimate D2E/DX2 ! ! R2 R(1,4) 1.3617 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.4987 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5629 estimate D2E/DX2 ! ! R7 R(3,4) 1.5405 estimate D2E/DX2 ! ! R8 R(3,9) 1.558 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5052 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.5084 estimate D2E/DX2 ! ! R14 R(7,19) 1.5333 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,20) 1.5295 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.5613 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.4565 estimate D2E/DX2 ! ! R24 R(20,22) 1.2584 estimate D2E/DX2 ! ! R25 R(20,23) 1.4551 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.2272 estimate D2E/DX2 ! ! A2 A(2,1,5) 124.3425 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.4252 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.1185 estimate D2E/DX2 ! ! A5 A(1,2,12) 111.5248 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.8727 estimate D2E/DX2 ! ! A7 A(7,2,12) 112.7102 estimate D2E/DX2 ! ! A8 A(7,2,16) 107.8747 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.3838 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7365 estimate D2E/DX2 ! ! A11 A(4,3,11) 111.4154 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.5799 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.3078 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.3691 estimate D2E/DX2 ! ! A15 A(11,3,13) 113.0579 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.8041 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.643 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.5454 estimate D2E/DX2 ! ! A19 A(2,7,8) 106.1934 estimate D2E/DX2 ! ! A20 A(2,7,9) 105.7786 estimate D2E/DX2 ! ! A21 A(2,7,19) 115.8774 estimate D2E/DX2 ! ! A22 A(8,7,9) 115.1556 estimate D2E/DX2 ! ! A23 A(8,7,19) 112.7945 estimate D2E/DX2 ! ! A24 A(9,7,19) 101.1068 estimate D2E/DX2 ! ! A25 A(3,9,7) 111.1777 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.304 estimate D2E/DX2 ! ! A27 A(3,9,20) 110.6915 estimate D2E/DX2 ! ! A28 A(7,9,10) 109.2139 estimate D2E/DX2 ! ! A29 A(7,9,20) 103.4998 estimate D2E/DX2 ! ! A30 A(10,9,20) 109.5858 estimate D2E/DX2 ! ! A31 A(3,13,14) 106.2498 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.2901 estimate D2E/DX2 ! ! A33 A(3,13,16) 104.8498 estimate D2E/DX2 ! ! A34 A(14,13,15) 108.9657 estimate D2E/DX2 ! ! A35 A(14,13,16) 112.894 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.656 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.3623 estimate D2E/DX2 ! ! A38 A(2,16,17) 113.8442 estimate D2E/DX2 ! ! A39 A(2,16,18) 105.0852 estimate D2E/DX2 ! ! A40 A(13,16,17) 107.9027 estimate D2E/DX2 ! ! A41 A(13,16,18) 111.0573 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.6124 estimate D2E/DX2 ! ! A43 A(7,19,21) 124.2998 estimate D2E/DX2 ! ! A44 A(7,19,23) 111.4012 estimate D2E/DX2 ! ! A45 A(21,19,23) 124.299 estimate D2E/DX2 ! ! A46 A(9,20,22) 124.0268 estimate D2E/DX2 ! ! A47 A(9,20,23) 111.9519 estimate D2E/DX2 ! ! A48 A(22,20,23) 124.0212 estimate D2E/DX2 ! ! A49 A(19,23,20) 102.7737 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.2636 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 159.5694 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 105.5202 estimate D2E/DX2 ! ! D4 D(2,1,4,3) 27.0414 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -153.9175 estimate D2E/DX2 ! ! D6 D(5,1,4,3) -153.7432 estimate D2E/DX2 ! ! D7 D(1,2,7,8) 163.5827 estimate D2E/DX2 ! ! D8 D(1,2,7,9) 40.7608 estimate D2E/DX2 ! ! D9 D(12,2,7,8) -71.943 estimate D2E/DX2 ! ! D10 D(1,2,16,13) -71.7182 estimate D2E/DX2 ! ! D11 D(1,2,16,17) 167.5145 estimate D2E/DX2 ! ! D12 D(7,2,16,13) 44.4949 estimate D2E/DX2 ! ! D13 D(9,3,4,1) 38.2572 estimate D2E/DX2 ! ! D14 D(9,3,4,6) -140.785 estimate D2E/DX2 ! ! D15 D(11,3,4,1) 158.1141 estimate D2E/DX2 ! ! D16 D(4,3,9,7) -69.821 estimate D2E/DX2 ! ! D17 D(4,3,9,10) 167.4682 estimate D2E/DX2 ! ! D18 D(11,3,9,7) 169.5974 estimate D2E/DX2 ! ! D19 D(4,3,13,14) 159.9992 estimate D2E/DX2 ! ! D20 D(4,3,13,15) -79.1952 estimate D2E/DX2 ! ! D21 D(9,3,13,14) 46.1395 estimate D2E/DX2 ! ! D22 D(2,7,9,3) 25.2072 estimate D2E/DX2 ! ! D23 D(2,7,9,10) 149.6816 estimate D2E/DX2 ! ! D24 D(8,7,9,3) -91.7204 estimate D2E/DX2 ! ! D25 D(2,7,19,21) -96.75 estimate D2E/DX2 ! ! D26 D(2,7,19,23) 83.2198 estimate D2E/DX2 ! ! D27 D(8,7,19,21) 25.9389 estimate D2E/DX2 ! ! D28 D(3,9,20,22) 42.205 estimate D2E/DX2 ! ! D29 D(3,9,20,23) -137.7175 estimate D2E/DX2 ! ! D30 D(7,9,20,22) 161.4024 estimate D2E/DX2 ! ! D31 D(3,13,16,2) 26.9421 estimate D2E/DX2 ! ! D32 D(3,13,16,17) 151.2619 estimate D2E/DX2 ! ! D33 D(14,13,16,2) -88.2856 estimate D2E/DX2 ! ! D34 D(7,19,23,20) 19.2617 estimate D2E/DX2 ! ! D35 D(21,19,23,20) -160.7686 estimate D2E/DX2 ! ! D36 D(9,20,23,19) -0.1279 estimate D2E/DX2 ! ! D37 D(22,20,23,19) 179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.543999 3 6 0 2.337301 0.000000 0.504471 4 6 0 1.218503 0.355547 -0.493030 5 1 0 -0.851416 -0.235845 -0.603629 6 1 0 1.379569 0.805721 -1.450266 7 6 0 0.729394 -1.213768 2.034869 8 1 0 0.957265 -1.029138 3.063891 9 6 0 1.926837 -1.366445 1.130372 10 1 0 2.726790 -1.818686 1.678508 11 1 0 3.284760 -0.085539 0.014670 12 1 0 -0.992749 0.072274 1.936586 13 6 0 2.344191 0.997822 1.631434 14 1 0 2.863559 0.530568 2.441884 15 1 0 2.814007 1.933470 1.410670 16 6 0 0.836932 1.257527 1.945160 17 1 0 0.756534 1.518607 2.979700 18 1 0 0.450400 2.053006 1.342909 19 6 0 0.020121 -2.555280 1.814920 20 6 0 1.436839 -2.330765 0.049009 21 8 0 -0.676482 -3.140098 2.684576 22 8 0 1.989418 -2.470317 -1.072932 23 8 0 0.254487 -3.066359 0.471344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543999 0.000000 3 C 2.391122 2.558045 0.000000 4 C 1.361705 2.400135 1.540496 0.000000 5 H 1.070000 2.322248 3.383995 2.155584 0.000000 6 H 2.157700 3.393821 2.321084 1.070000 2.603641 7 C 2.479100 1.498733 2.529963 3.015335 3.227532 8 H 3.370891 2.070158 3.084519 3.825870 4.165494 9 C 2.618704 2.398116 1.558013 2.470309 3.464636 10 H 3.682444 3.280411 2.199473 3.423126 4.529580 11 H 3.285906 3.624336 1.070000 2.172954 4.184834 12 H 2.177416 1.070000 3.625660 3.297410 2.562734 13 C 3.025303 2.549221 1.505239 2.488581 4.090152 14 H 3.800562 3.047568 2.076541 3.369060 4.864523 15 H 3.694175 3.416829 2.187865 2.942711 4.711545 16 C 2.462819 1.562933 2.430651 2.627534 3.402500 17 H 3.428866 2.222554 3.306320 3.691338 4.301610 18 H 2.494213 2.111428 2.911736 2.615726 3.274534 19 C 3.134293 2.569681 3.689994 3.903289 3.462475 20 C 2.738499 3.119610 2.539831 2.749136 3.170290 21 O 4.186263 3.408630 4.867850 5.089959 4.390624 22 O 3.348348 4.112004 2.951557 2.985984 3.644646 23 O 3.112794 3.258513 3.706989 3.683583 3.223414 6 7 8 9 10 6 H 0.000000 7 C 4.080101 0.000000 8 H 4.891080 1.070000 0.000000 9 C 3.417236 1.508408 2.189142 0.000000 10 H 4.300202 2.117194 2.381993 1.070000 0.000000 11 H 2.563227 3.447318 3.950362 2.174734 2.466472 12 H 4.199596 2.151591 2.507285 3.353189 4.180587 13 C 3.234853 2.767934 2.843249 2.452551 2.842765 14 H 4.174538 2.786222 2.540381 2.489211 2.473953 15 H 3.393286 3.826270 3.867515 3.428568 3.762714 16 C 3.468069 2.475259 2.548504 2.955841 3.620186 17 H 4.530009 2.891248 2.557026 3.621208 4.088096 18 H 3.197014 3.350889 3.566273 3.730641 4.503840 19 C 4.879125 1.533330 2.183409 2.348936 2.808423 20 C 3.476874 2.385749 3.318695 1.529495 2.140435 21 O 6.074023 2.471711 2.696138 3.512644 3.786894 22 O 3.353613 3.581201 4.500627 2.465157 2.922116 23 O 4.466699 2.470271 3.371270 2.474021 3.020963 11 12 13 14 15 11 H 0.000000 12 H 4.692095 0.000000 13 C 2.161543 3.476338 0.000000 14 H 2.539363 3.916181 1.070000 0.000000 15 H 2.499364 4.269898 1.070000 1.741836 0.000000 16 C 3.394477 2.180053 1.561313 2.209620 2.156711 17 H 4.213859 2.497991 2.147019 2.388519 2.620527 18 H 3.790934 2.521593 2.187030 3.057597 2.367597 19 C 4.471956 2.818644 4.249648 4.242721 5.302650 20 C 2.908098 3.903902 3.795636 3.993571 4.683419 21 O 5.670112 3.313435 5.230292 5.105348 6.288676 22 O 2.923689 4.941184 4.412193 4.703548 5.122652 23 O 4.275090 3.681515 4.714896 4.860881 5.694889 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.748824 0.000000 19 C 3.901492 4.300648 4.652336 0.000000 20 C 4.102574 4.885635 4.675969 2.275069 0.000000 21 O 4.709168 4.883049 5.480717 1.258400 3.473811 22 O 4.932942 5.818534 5.353999 3.496432 1.258400 23 O 4.605145 5.250315 5.196720 1.456476 1.455137 21 22 23 21 O 0.000000 22 O 4.655588 0.000000 23 O 2.402194 2.397925 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 0.673721 0.113322 1.553702 2 6 0 0.598551 -1.187252 0.724973 3 6 0 1.428102 0.840402 -0.595654 4 6 0 1.438584 1.051689 0.930248 5 1 0 0.197296 0.253550 2.501465 6 1 0 1.962738 1.839254 1.430153 7 6 0 -0.325119 -0.976614 -0.436347 8 1 0 -0.125434 -1.771339 -1.124416 9 6 0 -0.025774 0.408765 -0.952497 10 1 0 -0.211682 0.439924 -2.005762 11 1 0 1.687163 1.738616 -1.116229 12 1 0 0.316640 -2.023010 1.330724 13 6 0 2.315057 -0.323022 -0.949912 14 1 0 2.008732 -0.647844 -1.922309 15 1 0 3.363361 -0.109478 -0.968824 16 6 0 2.041997 -1.386807 0.159817 17 1 0 2.210662 -2.354787 -0.263818 18 1 0 2.691503 -1.243442 0.997963 19 6 0 -1.813922 -0.848471 -0.092622 20 6 0 -1.044407 1.288359 -0.225821 21 8 0 -2.639065 -1.796868 -0.149652 22 8 0 -0.937027 2.536197 -0.103585 23 8 0 -2.151622 0.510212 0.308953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3137461 0.9026653 0.6777552 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.9777032076 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 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= 0.107D+01 DiagD=T ESCF= 24.922207 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.107D+00 DiagD=T ESCF= -0.090104 Diff=-0.250D+02 RMSDP= 0.826D-02. It= 3 PL= 0.437D-01 DiagD=T ESCF= -1.961773 Diff=-0.187D+01 RMSDP= 0.414D-02. It= 4 PL= 0.114D-01 DiagD=F ESCF= -2.329173 Diff=-0.367D+00 RMSDP= 0.809D-03. It= 5 PL= 0.410D-02 DiagD=F ESCF= -2.234323 Diff= 0.949D-01 RMSDP= 0.329D-03. It= 6 PL= 0.271D-02 DiagD=F ESCF= -2.236783 Diff=-0.246D-02 RMSDP= 0.292D-03. It= 7 PL= 0.500D-03 DiagD=F ESCF= -2.238135 Diff=-0.135D-02 RMSDP= 0.381D-04. It= 8 PL= 0.311D-03 DiagD=F ESCF= -2.237636 Diff= 0.499D-03 RMSDP= 0.185D-04. It= 9 PL= 0.154D-03 DiagD=F ESCF= -2.237643 Diff=-0.703D-05 RMSDP= 0.215D-04. It= 10 PL= 0.243D-04 DiagD=F ESCF= -2.237649 Diff=-0.643D-05 RMSDP= 0.162D-05. It= 11 PL= 0.128D-04 DiagD=F ESCF= -2.237646 Diff= 0.316D-05 RMSDP= 0.729D-06. It= 12 PL= 0.537D-05 DiagD=F ESCF= -2.237646 Diff=-0.110D-07 RMSDP= 0.768D-06. It= 13 PL= 0.217D-05 DiagD=F ESCF= -2.237646 Diff=-0.904D-08 RMSDP= 0.113D-06. It= 14 PL= 0.761D-06 DiagD=F ESCF= -2.237646 Diff= 0.353D-08 RMSDP= 0.602D-07. Energy= -0.082233589375 NIter= 15. Dipole moment= 1.744474 -0.566413 -0.463288 ********************************************************************** 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 -- -1.59778 -1.45239 -1.41839 -1.35865 -1.22651 Alpha occ. eigenvalues -- -1.20330 -1.18066 -0.96580 -0.90600 -0.86069 Alpha occ. eigenvalues -- -0.83508 -0.80695 -0.69928 -0.68789 -0.66759 Alpha occ. eigenvalues -- -0.65042 -0.61889 -0.61083 -0.58233 -0.56309 Alpha occ. eigenvalues -- -0.54859 -0.54617 -0.53817 -0.51899 -0.50723 Alpha occ. eigenvalues -- -0.50187 -0.48780 -0.46622 -0.46041 -0.44353 Alpha occ. eigenvalues -- -0.43831 -0.42505 -0.42132 -0.37121 Alpha virt. eigenvalues -- 0.00020 0.01240 0.01938 0.03935 0.06682 Alpha virt. eigenvalues -- 0.08786 0.09630 0.10249 0.11617 0.11756 Alpha virt. eigenvalues -- 0.12036 0.12225 0.12881 0.13301 0.14213 Alpha virt. eigenvalues -- 0.14738 0.15234 0.15297 0.15930 0.16405 Alpha virt. eigenvalues -- 0.16657 0.16757 0.17030 0.17278 0.18169 Alpha virt. eigenvalues -- 0.19349 0.20742 0.21347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071243 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148836 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843729 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844682 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.131764 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856626 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137902 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867798 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880636 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.156240 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.915488 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.898653 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155716 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909706 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901895 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 3.703486 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.698588 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258882 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265338 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.213042 Mulliken atomic charges: 1 1 C -0.203697 2 C -0.071243 3 C -0.058131 4 C -0.148836 5 H 0.156271 6 H 0.155318 7 C -0.131764 8 H 0.143374 9 C -0.137902 10 H 0.132202 11 H 0.122080 12 H 0.119364 13 C -0.156240 14 H 0.084512 15 H 0.101347 16 C -0.155716 17 H 0.090294 18 H 0.098105 19 C 0.296514 20 C 0.301412 21 O -0.258882 22 O -0.265338 23 O -0.213042 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.047426 2 C 0.048121 3 C 0.063949 4 C 0.006482 5 H 0.000000 6 H 0.000000 7 C 0.011610 8 H 0.000000 9 C -0.005700 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.029618 14 H 0.000000 15 H 0.000000 16 C 0.032683 17 H 0.000000 18 H 0.000000 19 C 0.296514 20 C 0.301412 21 O -0.258882 22 O -0.265338 23 O -0.213042 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027137891 0.021187978 0.020076055 2 6 0.007538860 0.017105871 -0.036806624 3 6 -0.034782364 -0.001110191 -0.017016786 4 6 -0.007858880 -0.024466885 0.031987355 5 1 -0.017648213 0.004677111 -0.002279158 6 1 0.009771138 -0.002213526 -0.015135231 7 6 -0.013584475 -0.026419169 -0.021978295 8 1 0.009868775 -0.004519070 0.036634497 9 6 0.000184844 0.005939637 -0.033617975 10 1 0.031630386 -0.013247311 0.013337158 11 1 0.028628526 -0.003014695 -0.016273610 12 1 -0.031158203 0.001989075 0.011194956 13 6 -0.052844059 -0.003483569 -0.009088433 14 1 0.014631126 -0.009628122 0.033794291 15 1 0.015782802 0.027416450 -0.011775799 16 6 0.022451503 -0.039467327 -0.007562904 17 1 -0.007478462 0.003448509 0.032412546 18 1 -0.008338361 0.030363026 -0.017732109 19 6 -0.044945658 -0.022236397 0.028637537 20 6 0.018982016 -0.014361665 -0.051803740 21 8 0.042810394 0.023554234 -0.073808027 22 8 -0.051436657 -0.010565354 0.068544723 23 8 0.040657072 0.039051391 0.038259573 ------------------------------------------------------------------- Cartesian Forces: Max 0.073808027 RMS 0.027245388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085651966 RMS 0.019019684 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 1.38684330D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10543433 RMS(Int)= 0.01228475 Iteration 2 RMS(Cart)= 0.01773107 RMS(Int)= 0.00588908 Iteration 3 RMS(Cart)= 0.00036267 RMS(Int)= 0.00588425 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.00588425 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00588425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91774 -0.01718 0.00000 -0.06475 -0.06347 2.85426 R2 2.57325 -0.00674 0.00000 -0.01925 -0.01587 2.55738 R3 2.02201 0.01430 0.00000 0.03870 0.03870 2.06070 R4 2.83220 0.02982 0.00000 0.09260 0.09142 2.92361 R5 2.02201 0.03315 0.00000 0.08419 0.08419 2.10620 R6 2.95351 -0.00748 0.00000 -0.03847 -0.03867 2.91485 R7 2.91112 -0.01624 0.00000 -0.06790 -0.06646 2.84466 R8 2.94422 -0.00326 0.00000 -0.03123 -0.03305 2.91116 R9 2.02201 0.03304 0.00000 0.08478 0.08478 2.10678 R10 2.84449 0.02512 0.00000 0.07212 0.07326 2.91775 R11 2.02201 0.01408 0.00000 0.03803 0.03803 2.06004 R12 2.02201 0.03655 0.00000 0.09637 0.09637 2.11838 R13 2.85048 0.02823 0.00000 0.09378 0.08781 2.93829 R14 2.89757 -0.01146 0.00000 -0.04437 -0.04307 2.85450 R15 2.02201 0.03608 0.00000 0.09079 0.09079 2.11280 R16 2.89033 -0.00559 0.00000 -0.02865 -0.03203 2.85830 R17 2.02201 0.03690 0.00000 0.09864 0.09864 2.12065 R18 2.02201 0.03333 0.00000 0.08671 0.08671 2.10872 R19 2.95045 -0.00939 0.00000 -0.04368 -0.04262 2.90783 R20 2.02201 0.03274 0.00000 0.08147 0.08147 2.10348 R21 2.02201 0.03557 0.00000 0.09274 0.09274 2.11474 R22 2.37803 -0.08565 0.00000 -0.10340 -0.10340 2.27463 R23 2.75234 -0.05241 0.00000 -0.13440 -0.13115 2.62120 R24 2.37803 -0.08253 0.00000 -0.10149 -0.10149 2.27654 R25 2.74981 -0.05020 0.00000 -0.12995 -0.12935 2.62046 A1 1.94128 0.00686 0.00000 0.05488 0.04395 1.98523 A2 2.17019 -0.01045 0.00000 -0.05721 -0.05510 2.11508 A3 2.17163 0.00362 0.00000 0.00383 0.00595 2.17758 A4 1.90448 0.00169 0.00000 0.02430 0.01670 1.92117 A5 1.94648 -0.00264 0.00000 -0.01029 -0.00658 1.93989 A6 1.83037 -0.00136 0.00000 -0.01291 -0.01470 1.81567 A7 1.96716 0.00417 0.00000 -0.00276 0.00032 1.96749 A8 1.88277 0.00001 0.00000 -0.00975 -0.01001 1.87276 A9 1.92656 -0.00218 0.00000 0.01085 0.01325 1.93981 A10 1.84545 0.00220 0.00000 -0.00343 -0.00708 1.83837 A11 1.94457 0.00380 0.00000 -0.00069 0.00326 1.94783 A12 1.91253 -0.01005 0.00000 0.00713 0.00412 1.91665 A13 1.92523 -0.00318 0.00000 -0.00795 -0.00628 1.91895 A14 1.85649 -0.00438 0.00000 -0.00491 -0.00453 1.85196 A15 1.97323 0.01064 0.00000 0.00882 0.00892 1.98215 A16 1.93390 0.00885 0.00000 0.06163 0.05181 1.98570 A17 2.17543 0.00263 0.00000 0.00657 0.01015 2.18558 A18 2.17373 -0.01146 0.00000 -0.06700 -0.06358 2.11015 A19 1.85342 0.00695 0.00000 0.05866 0.05958 1.91300 A20 1.84618 -0.00670 0.00000 0.03568 0.03697 1.88316 A21 2.02244 -0.00202 0.00000 -0.06249 -0.05515 1.96730 A22 2.00984 0.00383 0.00000 -0.02148 -0.02514 1.98471 A23 1.96864 0.00165 0.00000 -0.04627 -0.04873 1.91991 A24 1.76465 -0.00474 0.00000 0.03433 0.02968 1.79433 A25 1.94042 0.00033 0.00000 -0.03711 -0.03864 1.90177 A26 1.96007 -0.00546 0.00000 -0.00857 -0.00858 1.95149 A27 1.93193 0.01296 0.00000 0.02628 0.03366 1.96559 A28 1.90614 0.00773 0.00000 0.05215 0.05474 1.96088 A29 1.80641 -0.00810 0.00000 -0.03184 -0.03518 1.77123 A30 1.91263 -0.00767 0.00000 -0.00171 -0.00655 1.90608 A31 1.85441 0.00629 0.00000 0.05076 0.05227 1.90668 A32 2.01219 -0.01090 0.00000 -0.05700 -0.05719 1.95501 A33 1.82997 0.00800 0.00000 0.06342 0.06124 1.89121 A34 1.90181 0.00232 0.00000 -0.02009 -0.01910 1.88271 A35 1.97037 -0.00301 0.00000 -0.04739 -0.04672 1.92365 A36 1.89640 -0.00279 0.00000 0.00973 0.00836 1.90476 A37 1.90873 -0.00001 0.00000 -0.01104 -0.01263 1.89610 A38 1.98696 -0.00667 0.00000 -0.03658 -0.03631 1.95065 A39 1.83408 0.00916 0.00000 0.03764 0.03737 1.87145 A40 1.88326 0.00469 0.00000 0.03631 0.03918 1.92244 A41 1.93832 -0.00426 0.00000 -0.03387 -0.03414 1.90417 A42 1.91310 -0.00319 0.00000 0.00499 0.00471 1.91781 A43 2.16944 0.02609 0.00000 0.08502 0.05990 2.22934 A44 1.94432 0.00092 0.00000 0.00820 -0.01278 1.93154 A45 2.16943 -0.02700 0.00000 -0.09305 -0.10570 2.06373 A46 2.16468 0.03150 0.00000 0.10563 0.10729 2.27197 A47 1.95393 -0.00314 0.00000 -0.00941 -0.01493 1.93900 A48 2.16458 -0.02836 0.00000 -0.09613 -0.09377 2.07081 A49 1.79374 0.02849 0.00000 0.11053 0.10756 1.90130 D1 -1.31360 0.01145 0.00000 0.21517 0.21596 -1.09764 D2 2.78501 0.00672 0.00000 0.20826 0.20802 2.99303 D3 1.84167 0.00995 0.00000 0.09718 0.09700 1.93867 D4 0.47196 -0.00685 0.00000 -0.24681 -0.25260 0.21936 D5 -2.68637 -0.00563 0.00000 -0.17075 -0.17249 -2.85886 D6 -2.68332 -0.00548 0.00000 -0.12928 -0.12924 -2.81257 D7 2.85506 0.00125 0.00000 0.02770 0.02524 2.88030 D8 0.71141 -0.00332 0.00000 0.00319 -0.00076 0.71065 D9 -1.25564 0.00204 0.00000 0.03055 0.02950 -1.22615 D10 -1.25172 0.00242 0.00000 0.01581 0.02188 -1.22984 D11 2.92368 0.00088 0.00000 0.00179 0.00491 2.92859 D12 0.77658 0.00370 0.00000 0.03288 0.02936 0.80594 D13 0.66771 0.01085 0.00000 0.23154 0.22972 0.89744 D14 -2.45716 0.00947 0.00000 0.15472 0.15268 -2.30448 D15 2.75961 0.01045 0.00000 0.21946 0.21960 2.97921 D16 -1.21861 0.00594 0.00000 0.01175 0.01862 -1.19998 D17 2.92287 -0.00040 0.00000 -0.02257 -0.01772 2.90515 D18 2.96003 0.00182 0.00000 0.01897 0.02229 2.98232 D19 2.79251 -0.00494 0.00000 -0.00845 -0.01091 2.78160 D20 -1.38222 -0.00422 0.00000 -0.03259 -0.03447 -1.41669 D21 0.80529 -0.00043 0.00000 -0.00533 -0.00228 0.80300 D22 0.43995 -0.00501 0.00000 -0.07450 -0.07556 0.36439 D23 2.61244 -0.00626 0.00000 -0.07399 -0.07551 2.53693 D24 -1.60082 -0.01125 0.00000 -0.15902 -0.16066 -1.76149 D25 -1.68861 -0.00196 0.00000 -0.08682 -0.10182 -1.79042 D26 1.45246 0.01213 0.00000 0.28047 0.27127 1.72373 D27 0.45272 0.00737 0.00000 -0.09593 -0.10244 0.35028 D28 0.73662 0.00573 0.00000 0.07487 0.07958 0.81620 D29 -2.40362 0.01193 0.00000 0.00626 0.01940 -2.38422 D30 2.81700 0.00782 0.00000 0.02602 0.02992 2.84693 D31 0.47023 -0.00143 0.00000 -0.06536 -0.06494 0.40529 D32 2.64002 -0.00662 0.00000 -0.09400 -0.09283 2.54719 D33 -1.54088 -0.01217 0.00000 -0.14007 -0.13935 -1.68022 D34 0.33618 -0.00997 0.00000 -0.25427 -0.25101 0.08517 D35 -2.80594 0.00414 0.00000 0.11308 0.08242 -2.72352 D36 -0.00223 0.00065 0.00000 0.18967 0.18323 0.18099 D37 3.14071 0.00679 0.00000 0.12089 0.13066 -3.01181 Item Value Threshold Converged? Maximum Force 0.085652 0.000450 NO RMS Force 0.019020 0.000300 NO Maximum Displacement 0.469901 0.001800 NO RMS Displacement 0.114802 0.001200 NO Predicted change in Energy=-6.815357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023150 0.142991 0.036154 2 6 0 -0.022358 0.053958 1.543938 3 6 0 2.328084 -0.015781 0.467799 4 6 0 1.212173 0.263024 -0.503295 5 1 0 -0.941868 0.012816 -0.536692 6 1 0 1.424579 0.587875 -1.521986 7 6 0 0.730346 -1.218299 2.000391 8 1 0 0.965922 -1.144058 3.093840 9 6 0 1.987326 -1.378941 1.099374 10 1 0 2.857071 -1.808139 1.655570 11 1 0 3.315611 -0.071148 -0.046637 12 1 0 -1.058523 0.110500 1.950621 13 6 0 2.288677 1.011839 1.619492 14 1 0 2.844547 0.599102 2.502662 15 1 0 2.768074 1.978298 1.334295 16 6 0 0.817377 1.268557 1.989823 17 1 0 0.724246 1.455723 3.083129 18 1 0 0.445509 2.156180 1.418711 19 6 0 -0.044206 -2.485248 1.723566 20 6 0 1.501340 -2.386553 0.081369 21 8 0 -0.669048 -3.152571 2.506576 22 8 0 1.949405 -2.678714 -0.998059 23 8 0 0.405124 -3.089109 0.558474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510411 0.000000 3 C 2.395794 2.586023 0.000000 4 C 1.353306 2.399779 1.505328 0.000000 5 H 1.090477 2.275129 3.420879 2.168782 0.000000 6 H 2.172933 3.431994 2.267149 1.090126 2.627084 7 C 2.505812 1.547110 2.519455 2.948714 3.278526 8 H 3.461821 2.194114 3.166163 3.870388 4.261312 9 C 2.736555 2.507921 1.540522 2.421871 3.632338 10 H 3.837329 3.430886 2.214312 3.414104 4.749087 11 H 3.346645 3.699677 1.114863 2.178224 4.286413 12 H 2.176750 1.114553 3.699165 3.346794 2.491963 13 C 2.933667 2.502824 1.544006 2.495158 4.010437 14 H 3.809906 3.071721 2.187574 3.437058 4.890638 15 H 3.583916 3.396106 2.218278 2.956304 4.596453 16 C 2.406285 1.542472 2.499664 2.717094 3.324922 17 H 3.400871 2.211667 3.402583 3.810912 4.238045 18 H 2.486773 2.157294 3.027497 2.804626 3.215965 19 C 3.123371 2.545646 3.647325 3.753718 3.486386 20 C 2.953762 3.227516 2.540354 2.728683 3.479690 21 O 4.169040 3.409796 4.793627 4.925911 4.399498 22 O 3.594800 4.221029 3.063225 3.072803 3.977015 23 O 3.301925 3.321558 3.626478 3.607697 3.554675 6 7 8 9 10 6 H 0.000000 7 C 4.018875 0.000000 8 H 4.951344 1.120999 0.000000 9 C 3.325143 1.554875 2.253072 0.000000 10 H 4.229631 2.233780 2.466995 1.118043 0.000000 11 H 2.487362 3.491400 4.066296 2.188151 2.474855 12 H 4.295659 2.228954 2.641826 3.495749 4.370367 13 C 3.285620 2.747180 2.927674 2.465191 2.876917 14 H 4.267813 2.832854 2.630081 2.572294 2.551966 15 H 3.449144 3.848928 4.011590 3.454824 3.801084 16 C 3.628336 2.488401 2.657373 3.028354 3.706500 17 H 4.738218 2.884918 2.611012 3.683202 4.152067 18 H 3.473595 3.436072 3.737440 3.869917 4.646242 19 C 4.704787 1.510538 2.167210 2.395966 2.980018 20 C 3.379921 2.375267 3.302340 1.512547 2.156543 21 O 5.882475 2.440478 2.655584 3.490316 3.868490 22 O 3.349708 3.551002 4.479513 2.467807 2.936580 23 O 4.346011 2.384287 3.244348 2.391780 2.975995 11 12 13 14 15 11 H 0.000000 12 H 4.811973 0.000000 13 C 2.236837 3.482213 0.000000 14 H 2.677697 3.972082 1.122200 0.000000 15 H 2.531205 4.302484 1.115885 1.809174 0.000000 16 C 3.490437 2.204911 1.538757 2.195585 2.176848 17 H 4.340731 2.504089 2.187856 2.359326 2.740208 18 H 3.917361 2.594195 2.178783 3.058565 2.330895 19 C 4.499985 2.796123 4.205092 4.297103 5.289961 20 C 2.944328 4.035131 3.812453 4.071977 4.714484 21 O 5.647262 3.332928 5.184338 5.140078 6.286005 22 O 3.093723 5.051936 4.537275 4.878565 5.272366 23 O 4.236175 3.783892 4.635872 4.830481 5.644824 16 17 18 19 20 16 C 0.000000 17 H 1.113114 0.000000 18 H 1.119075 1.827190 0.000000 19 C 3.860605 4.239125 4.677138 0.000000 20 C 4.179693 4.937360 4.851772 2.257269 0.000000 21 O 4.692852 4.848716 5.532497 1.203683 3.343501 22 O 5.078373 5.937228 5.610586 3.379224 1.204692 23 O 4.605211 5.208763 5.315515 1.387077 1.386688 21 22 23 21 O 0.000000 22 O 4.400375 0.000000 23 O 2.225528 2.230700 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 0.836439 0.004874 1.578837 2 6 0 0.791115 -1.194897 0.662411 3 6 0 1.311923 1.040744 -0.528464 4 6 0 1.261994 1.137655 0.972912 5 1 0 0.454429 -0.048917 2.598796 6 1 0 1.603824 2.035747 1.487653 7 6 0 -0.226311 -0.953984 -0.477920 8 1 0 -0.063614 -1.706760 -1.292473 9 6 0 -0.075479 0.520001 -0.949360 10 1 0 -0.246325 0.634472 -2.048327 11 1 0 1.503927 2.033653 -0.997701 12 1 0 0.584595 -2.129496 1.233465 13 6 0 2.323615 -0.047024 -0.949407 14 1 0 2.095019 -0.379413 -1.996591 15 1 0 3.374022 0.329156 -0.931136 16 6 0 2.195006 -1.231425 0.024466 17 1 0 2.380354 -2.189692 -0.510693 18 1 0 2.938305 -1.107616 0.851814 19 6 0 -1.659067 -1.008559 -0.002572 20 6 0 -1.202184 1.193356 -0.197744 21 8 0 -2.445786 -1.909659 -0.136525 22 8 0 -1.395284 2.360182 0.031413 23 8 0 -2.154786 0.270030 0.205892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3387677 0.8957698 0.6796844 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.8624909940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.101D+01 DiagD=T ESCF= 12.297761 Diff= 0.796D+01 RMSDP= 0.188D+00. It= 2 PL= 0.529D-01 DiagD=T ESCF= -2.347835 Diff=-0.146D+02 RMSDP= 0.617D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -3.517847 Diff=-0.117D+01 RMSDP= 0.338D-02. It= 4 PL= 0.433D-02 DiagD=F ESCF= -3.762370 Diff=-0.245D+00 RMSDP= 0.591D-03. It= 5 PL= 0.195D-02 DiagD=F ESCF= -3.703047 Diff= 0.593D-01 RMSDP= 0.306D-03. It= 6 PL= 0.108D-02 DiagD=F ESCF= -3.705214 Diff=-0.217D-02 RMSDP= 0.332D-03. It= 7 PL= 0.149D-03 DiagD=F ESCF= -3.706919 Diff=-0.170D-02 RMSDP= 0.255D-04. It= 8 PL= 0.939D-04 DiagD=F ESCF= -3.706121 Diff= 0.797D-03 RMSDP= 0.162D-04. It= 9 PL= 0.630D-04 DiagD=F ESCF= -3.706127 Diff=-0.571D-05 RMSDP= 0.265D-04. It= 10 PL= 0.127D-04 DiagD=F ESCF= -3.706137 Diff=-0.949D-05 RMSDP= 0.179D-05. It= 11 PL= 0.129D-04 DiagD=F ESCF= -3.706131 Diff= 0.542D-05 RMSDP= 0.130D-05. It= 12 PL= 0.835D-05 DiagD=F ESCF= -3.706131 Diff=-0.349D-07 RMSDP= 0.250D-05. It= 13 PL= 0.805D-06 DiagD=F ESCF= -3.706131 Diff=-0.793D-07 RMSDP= 0.989D-07. Energy= -0.136200481137 NIter= 14. Dipole moment= 1.871082 -0.393394 -0.488386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010768984 -0.008827411 -0.001573386 2 6 0.004816508 0.000439103 -0.002733201 3 6 -0.002029813 0.003274580 0.004012777 4 6 -0.009120055 0.006679597 0.007992392 5 1 -0.003833387 0.008739644 0.001224073 6 1 0.001913875 -0.006544785 -0.003709898 7 6 -0.006629510 0.019137364 -0.007381296 8 1 0.000772594 -0.000846002 -0.002657074 9 6 -0.005809527 0.007869459 0.007049138 10 1 -0.000072877 0.001697853 0.000697458 11 1 0.001771005 0.002692682 0.001366704 12 1 0.000053716 -0.002812818 0.002651293 13 6 -0.008935700 -0.001551376 -0.003886659 14 1 -0.000602590 0.000936314 -0.001988273 15 1 0.001491489 -0.001398581 -0.003009203 16 6 0.009135187 -0.007252413 -0.000610907 17 1 -0.001564307 -0.000300340 0.001055124 18 1 -0.000319158 0.003193657 0.003806409 19 6 0.038219330 0.015563324 0.007864499 20 6 0.012517476 0.010805846 0.019978789 21 8 -0.036171279 -0.023456546 0.014916338 22 8 0.007526042 -0.015839663 -0.032267955 23 8 -0.013898000 -0.012199485 -0.012797142 ------------------------------------------------------------------- Cartesian Forces: Max 0.038219330 RMS 0.010703708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041484407 RMS 0.007160784 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3129199E-01 0.8361562E-01 0.3742362 Update second derivatives using D2CorL and points 1 2 Trust test= 7.92D-01 RLast= 9.42D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.56842200D-03. Quartic linear search produced a step of -0.07127. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.08376560 RMS(Int)= 0.03156886 Iteration 2 RMS(Cart)= 0.03052828 RMS(Int)= 0.00581357 Iteration 3 RMS(Cart)= 0.00182835 RMS(Int)= 0.00541443 Iteration 4 RMS(Cart)= 0.00001286 RMS(Int)= 0.00541442 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00541442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85426 -0.00259 0.00452 -0.01310 -0.00839 2.84588 R2 2.55738 -0.00656 0.00113 -0.01142 -0.01023 2.54715 R3 2.06070 0.00154 -0.00276 0.00715 0.00439 2.06510 R4 2.92361 -0.00661 -0.00652 0.00904 0.00375 2.92736 R5 2.10620 0.00077 -0.00600 0.01327 0.00727 2.11347 R6 2.91485 -0.00107 0.00276 -0.00796 -0.00529 2.90956 R7 2.84466 -0.00005 0.00474 -0.01438 -0.00992 2.83474 R8 2.91116 0.00005 0.00236 -0.00608 -0.00439 2.90677 R9 2.10678 0.00080 -0.00604 0.01337 0.00733 2.11411 R10 2.91775 -0.00798 -0.00522 0.00275 -0.00305 2.91469 R11 2.06004 0.00189 -0.00271 0.00777 0.00506 2.06510 R12 2.11838 -0.00249 -0.00687 0.01003 0.00316 2.12154 R13 2.93829 0.00104 -0.00626 0.01691 0.01041 2.94870 R14 2.85450 0.01045 0.00307 -0.00042 0.00769 2.86219 R15 2.11280 -0.00036 -0.00647 0.01241 0.00594 2.11874 R16 2.85830 0.01109 0.00228 0.02679 0.02412 2.88242 R17 2.12065 -0.00221 -0.00703 0.01159 0.00456 2.12521 R18 2.10872 0.00020 -0.00618 0.01195 0.00577 2.11448 R19 2.90783 -0.00731 0.00304 -0.01543 -0.01330 2.89453 R20 2.10348 0.00112 -0.00581 0.01289 0.00708 2.11056 R21 2.11474 0.00070 -0.00661 0.01481 0.00820 2.12294 R22 2.27463 0.04148 0.00737 0.01075 0.01812 2.29275 R23 2.62120 0.01541 0.00935 -0.00731 0.00559 2.62679 R24 2.27654 0.03555 0.00723 0.00724 0.01447 2.29101 R25 2.62046 0.01364 0.00922 0.00244 0.00948 2.62994 A1 1.98523 -0.00039 -0.00313 0.01021 0.00573 1.99096 A2 2.11508 -0.00186 0.00393 -0.00918 -0.01172 2.10337 A3 2.17758 0.00308 -0.00042 0.01589 0.00885 2.18643 A4 1.92117 0.00375 -0.00119 0.00983 0.01041 1.93158 A5 1.93989 0.00149 0.00047 0.00441 0.00428 1.94417 A6 1.81567 0.00161 0.00105 0.01111 0.01253 1.82821 A7 1.96749 -0.00530 -0.00002 -0.01293 -0.01390 1.95358 A8 1.87276 -0.00201 0.00071 -0.01516 -0.01447 1.85828 A9 1.93981 0.00097 -0.00094 0.00414 0.00249 1.94230 A10 1.83837 0.00211 0.00050 0.01272 0.01382 1.85219 A11 1.94783 0.00141 -0.00023 0.00484 0.00399 1.95181 A12 1.91665 0.00091 -0.00029 -0.00451 -0.00441 1.91225 A13 1.91895 0.00120 0.00045 0.00429 0.00461 1.92356 A14 1.85196 -0.00215 0.00032 -0.00121 -0.00132 1.85065 A15 1.98215 -0.00324 -0.00064 -0.01430 -0.01495 1.96720 A16 1.98570 -0.00024 -0.00369 0.00791 0.00447 1.99017 A17 2.18558 0.00206 -0.00072 0.01428 0.00915 2.19473 A18 2.11015 -0.00145 0.00453 -0.01472 -0.01448 2.09568 A19 1.91300 -0.00346 -0.00425 0.00420 -0.00073 1.91227 A20 1.88316 -0.00160 -0.00264 0.01247 0.00738 1.89054 A21 1.96730 0.00437 0.00393 0.01723 0.01850 1.98580 A22 1.98471 0.00170 0.00179 -0.00729 -0.00462 1.98009 A23 1.91991 -0.00020 0.00347 -0.01266 -0.01168 1.90823 A24 1.79433 -0.00040 -0.00212 -0.01405 -0.00851 1.78581 A25 1.90177 -0.00085 0.00275 -0.00814 -0.00469 1.89708 A26 1.95149 -0.00141 0.00061 -0.01655 -0.01535 1.93614 A27 1.96559 0.00173 -0.00240 0.02284 0.01894 1.98453 A28 1.96088 -0.00006 -0.00390 -0.00328 -0.00729 1.95358 A29 1.77123 0.00806 0.00251 0.02362 0.02168 1.79290 A30 1.90608 -0.00662 0.00047 -0.01439 -0.01015 1.89593 A31 1.90668 -0.00128 -0.00373 0.00311 -0.00045 1.90623 A32 1.95501 -0.00505 0.00408 -0.02144 -0.01706 1.93795 A33 1.89121 0.00119 -0.00436 0.02516 0.01961 1.91082 A34 1.88271 0.00172 0.00136 -0.00338 -0.00217 1.88054 A35 1.92365 0.00030 0.00333 -0.01711 -0.01366 1.90999 A36 1.90476 0.00313 -0.00060 0.01301 0.01315 1.91791 A37 1.89610 -0.00018 0.00090 -0.00063 -0.00082 1.89529 A38 1.95065 -0.00146 0.00259 -0.01692 -0.01383 1.93682 A39 1.87145 0.00492 -0.00266 0.02213 0.01969 1.89114 A40 1.92244 0.00097 -0.00279 0.00887 0.00585 1.92829 A41 1.90417 0.00240 0.00243 0.00008 0.00274 1.90691 A42 1.91781 -0.00639 -0.00034 -0.01288 -0.01299 1.90482 A43 2.22934 0.01499 -0.00427 0.09135 0.05252 2.28186 A44 1.93154 -0.00020 0.00091 0.02247 0.00745 1.93899 A45 2.06373 -0.01052 0.00753 0.02217 -0.00378 2.05995 A46 2.27197 0.01296 -0.00765 0.04120 0.03233 2.30429 A47 1.93900 -0.00470 0.00106 0.00179 -0.00323 1.93577 A48 2.07081 -0.00790 0.00668 -0.03622 -0.03049 2.04032 A49 1.90130 0.00024 -0.00767 0.00477 0.00403 1.90533 D1 -1.09764 -0.00170 -0.01539 0.05987 0.04382 -1.05382 D2 2.99303 0.00133 -0.01483 0.06616 0.05104 3.04407 D3 1.93867 0.00677 -0.00691 0.22889 0.22009 2.15876 D4 0.21936 -0.00061 0.01800 -0.07904 -0.06089 0.15847 D5 -2.85886 -0.00729 0.01229 -0.21357 -0.20234 -3.06120 D6 -2.81257 -0.00907 0.00921 -0.25332 -0.24547 -3.05804 D7 2.88030 0.00096 -0.00180 0.01882 0.01697 2.89727 D8 0.71065 0.00209 0.00005 0.01704 0.01833 0.72898 D9 -1.22615 0.00187 -0.00210 0.02259 0.02020 -1.20595 D10 -1.22984 0.00230 -0.00156 0.05111 0.04825 -1.18159 D11 2.92859 0.00215 -0.00035 0.05130 0.05030 2.97888 D12 0.80594 0.00643 -0.00209 0.06091 0.05956 0.86551 D13 0.89744 -0.00118 -0.01637 0.05678 0.04011 0.93755 D14 -2.30448 0.00532 -0.01088 0.18598 0.17365 -2.13083 D15 2.97921 0.00230 -0.01565 0.07226 0.05644 3.03566 D16 -1.19998 0.00308 -0.00133 0.03216 0.03004 -1.16994 D17 2.90515 0.00476 0.00126 0.05380 0.05300 2.95815 D18 2.98232 -0.00046 -0.00159 0.01673 0.01455 2.99687 D19 2.78160 0.00146 0.00078 0.03719 0.03823 2.81983 D20 -1.41669 -0.00041 0.00246 0.02153 0.02470 -1.39199 D21 0.80300 -0.00031 0.00016 0.02516 0.02493 0.82793 D22 0.36439 -0.00289 0.00539 -0.05236 -0.04694 0.31745 D23 2.53693 -0.00537 0.00538 -0.08194 -0.07486 2.46207 D24 -1.76149 0.00155 0.01145 -0.06189 -0.04828 -1.80977 D25 -1.79042 0.01090 0.00726 0.41602 0.43017 -1.36025 D26 1.72373 0.00070 -0.01933 -0.00149 -0.01959 1.70414 D27 0.35028 0.00935 0.00730 0.42426 0.43355 0.78382 D28 0.81620 -0.00239 -0.00567 -0.02016 -0.02625 0.78995 D29 -2.38422 0.00467 -0.00138 0.12000 0.11737 -2.26685 D30 2.84693 0.00193 -0.00213 -0.00640 -0.01039 2.83653 D31 0.40529 -0.00288 0.00463 -0.07801 -0.07374 0.33155 D32 2.54719 -0.00420 0.00662 -0.09378 -0.08771 2.45947 D33 -1.68022 -0.00223 0.00993 -0.08708 -0.07696 -1.75718 D34 0.08517 0.00507 0.01789 0.10374 0.12010 0.20528 D35 -2.72352 -0.00992 -0.00587 -0.28597 -0.27904 -3.00256 D36 0.18099 -0.01037 -0.01306 -0.15231 -0.16146 0.01953 D37 -3.01181 -0.00345 -0.00931 -0.02753 -0.03965 -3.05146 Item Value Threshold Converged? Maximum Force 0.041484 0.000450 NO RMS Force 0.007161 0.000300 NO Maximum Displacement 0.472725 0.001800 NO RMS Displacement 0.104628 0.001200 NO Predicted change in Energy=-2.144885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042058 0.157179 0.058517 2 6 0 -0.018764 0.047683 1.560324 3 6 0 2.310418 -0.011472 0.447215 4 6 0 1.179295 0.238482 -0.505842 5 1 0 -0.991287 0.232546 -0.477674 6 1 0 1.382631 0.394562 -1.568156 7 6 0 0.746588 -1.223927 2.004098 8 1 0 0.976161 -1.160864 3.101237 9 6 0 2.017925 -1.367934 1.110925 10 1 0 2.903624 -1.726016 1.697760 11 1 0 3.297700 -0.043050 -0.078005 12 1 0 -1.051478 0.084288 1.988088 13 6 0 2.271802 1.034341 1.580242 14 1 0 2.880528 0.661366 2.449204 15 1 0 2.714808 2.005775 1.245453 16 6 0 0.822812 1.249221 2.027929 17 1 0 0.769875 1.366775 3.137324 18 1 0 0.417731 2.176302 1.539581 19 6 0 0.004563 -2.513477 1.720387 20 6 0 1.613709 -2.458826 0.124449 21 8 0 -0.919203 -3.040429 2.304341 22 8 0 2.070561 -2.793650 -0.947451 23 8 0 0.448321 -3.096576 0.539170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505973 0.000000 3 C 2.390329 2.582169 0.000000 4 C 1.347893 2.395995 1.500078 0.000000 5 H 1.092803 2.265704 3.437473 2.170773 0.000000 6 H 2.175352 3.445522 2.255521 1.092803 2.617420 7 C 2.512907 1.549093 2.517836 2.936950 3.361654 8 H 3.468739 2.196560 3.185149 3.874332 4.315211 9 C 2.770751 2.520720 1.538198 2.428540 3.760391 10 H 3.861422 3.421293 2.203501 3.418834 4.872249 11 H 3.348539 3.700174 1.118740 2.179437 4.316376 12 H 2.178873 1.118401 3.699433 3.349599 2.470949 13 C 2.904997 2.494109 1.542389 2.485701 3.940259 14 H 3.809343 3.093963 2.187623 3.435887 4.872520 15 H 3.525115 3.377229 2.206807 2.923724 4.455182 16 C 2.412289 1.539675 2.510174 2.751122 3.256168 17 H 3.406084 2.202018 3.392568 3.835796 4.178083 18 H 2.545941 2.173011 3.092229 2.918713 3.135735 19 C 3.145853 2.566263 3.632901 3.729527 3.655658 20 C 3.096674 3.318025 2.564981 2.803828 3.793684 21 O 4.004723 3.301635 4.801453 4.801258 4.296181 22 O 3.765970 4.327516 3.121401 3.191113 4.330528 23 O 3.325420 3.338756 3.604682 3.570572 3.766895 6 7 8 9 10 6 H 0.000000 7 C 3.973042 0.000000 8 H 4.938400 1.122673 0.000000 9 C 3.269169 1.560383 2.255989 0.000000 10 H 4.180488 2.235787 2.450358 1.121187 0.000000 11 H 2.465673 3.498257 4.092264 2.192418 2.478106 12 H 4.320652 2.223673 2.626942 3.507078 4.359395 13 C 3.333520 2.757845 2.968339 2.460820 2.834181 14 H 4.295819 2.882039 2.715194 2.579366 2.502956 15 H 3.505296 3.857513 4.061333 3.447557 3.763840 16 C 3.738405 2.474437 2.642729 3.019717 3.645658 17 H 4.843781 2.827805 2.536299 3.625265 4.023752 18 H 3.709941 3.447533 3.726566 3.912285 4.629554 19 C 4.601117 1.514606 2.163403 2.395274 3.004191 20 C 3.325678 2.410385 3.309447 1.525310 2.162452 21 O 5.665142 2.482878 2.785717 3.584439 4.087742 22 O 3.320123 3.595634 4.500620 2.504467 2.971697 23 O 4.183516 2.396204 3.254195 2.403906 3.041263 11 12 13 14 15 11 H 0.000000 12 H 4.816670 0.000000 13 C 2.227785 3.480392 0.000000 14 H 2.656505 4.000790 1.124613 0.000000 15 H 2.507786 4.292846 1.118937 1.812157 0.000000 16 C 3.497141 2.207175 1.531720 2.181110 2.182725 17 H 4.326182 2.506560 2.188789 2.329371 2.787518 18 H 3.979489 2.595430 2.177913 3.031141 2.322101 19 C 4.492435 2.816961 4.212722 4.345340 5.290995 20 C 2.951743 4.128414 3.841177 4.092055 4.733046 21 O 5.695799 3.143465 5.225953 5.306810 6.308047 22 O 3.134901 5.162078 4.591650 4.912275 5.315860 23 O 4.221834 3.803506 4.633939 4.866825 5.627591 16 17 18 19 20 16 C 0.000000 17 H 1.116861 0.000000 18 H 1.123412 1.825410 0.000000 19 C 3.862902 4.201163 4.711415 0.000000 20 C 4.242448 4.942134 4.991731 2.267015 0.000000 21 O 4.638116 4.792734 5.439351 1.213270 3.392025 22 O 5.172483 5.973802 5.798069 3.385884 1.212350 23 O 4.608970 5.174486 5.367029 1.390036 1.391707 21 22 23 21 O 0.000000 22 O 4.424222 0.000000 23 O 2.233630 2.221141 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 0.833431 -0.146482 1.583317 2 6 0 0.841194 -1.232148 0.539658 3 6 0 1.272593 1.140961 -0.382212 4 6 0 1.169657 1.071009 1.112695 5 1 0 0.636032 -0.385561 2.631216 6 1 0 1.293867 1.975620 1.713085 7 6 0 -0.169796 -0.912326 -0.589635 8 1 0 0.026111 -1.580813 -1.470055 9 6 0 -0.062898 0.607222 -0.927776 10 1 0 -0.150773 0.798366 -2.029049 11 1 0 1.445323 2.187179 -0.738822 12 1 0 0.655227 -2.236746 0.994654 13 6 0 2.355998 0.158387 -0.871852 14 1 0 2.206383 -0.041235 -1.968447 15 1 0 3.379529 0.590986 -0.740465 16 6 0 2.242242 -1.156401 -0.094317 17 1 0 2.422757 -2.027021 -0.770196 18 1 0 3.004796 -1.166209 0.730588 19 6 0 -1.618435 -1.048671 -0.169052 20 6 0 -1.287472 1.193162 -0.232315 21 8 0 -2.311576 -2.033877 -0.024313 22 8 0 -1.576799 2.327594 0.082561 23 8 0 -2.158917 0.185928 0.171305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159272 0.8946190 0.6727286 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.1363635457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 11.985435 Diff= 0.765D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -2.771887 Diff=-0.148D+02 RMSDP= 0.602D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= -3.921209 Diff=-0.115D+01 RMSDP= 0.316D-02. It= 4 PL= 0.543D-02 DiagD=F ESCF= -4.142573 Diff=-0.221D+00 RMSDP= 0.447D-03. It= 5 PL= 0.224D-02 DiagD=F ESCF= -4.082999 Diff= 0.596D-01 RMSDP= 0.220D-03. It= 6 PL= 0.142D-02 DiagD=F ESCF= -4.084132 Diff=-0.113D-02 RMSDP= 0.251D-03. It= 7 PL= 0.243D-03 DiagD=F ESCF= -4.085072 Diff=-0.940D-03 RMSDP= 0.257D-04. It= 8 PL= 0.204D-03 DiagD=F ESCF= -4.084611 Diff= 0.461D-03 RMSDP= 0.171D-04. It= 9 PL= 0.138D-03 DiagD=F ESCF= -4.084617 Diff=-0.625D-05 RMSDP= 0.332D-04. It= 10 PL= 0.141D-04 DiagD=F ESCF= -4.084631 Diff=-0.140D-04 RMSDP= 0.142D-05. It= 11 PL= 0.780D-05 DiagD=F ESCF= -4.084622 Diff= 0.902D-05 RMSDP= 0.783D-06. It= 12 PL= 0.546D-05 DiagD=F ESCF= -4.084622 Diff=-0.139D-07 RMSDP= 0.101D-05. It= 13 PL= 0.113D-05 DiagD=F ESCF= -4.084622 Diff=-0.147D-07 RMSDP= 0.121D-06. It= 14 PL= 0.890D-06 DiagD=F ESCF= -4.084622 Diff= 0.726D-08 RMSDP= 0.801D-07. Energy= -0.150110031356 NIter= 15. Dipole moment= 1.937313 -0.260776 -0.692519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004339189 0.003427151 -0.000647237 2 6 0.000431627 -0.003720162 0.001177389 3 6 0.001631330 -0.000150434 0.002699839 4 6 -0.005900036 -0.003515705 0.000462273 5 1 -0.000958774 0.000210435 0.001145991 6 1 0.000509639 0.000053871 -0.000496964 7 6 0.004613968 0.000058177 -0.005447439 8 1 0.001371418 0.000609333 -0.003787400 9 6 -0.003333559 -0.002319560 0.005517472 10 1 -0.001573745 0.001711829 -0.000028480 11 1 -0.000249221 0.001907364 0.001883601 12 1 0.001710025 -0.002469247 0.001406903 13 6 -0.002073212 -0.000464574 -0.000943568 14 1 -0.000310453 0.001088120 -0.003163319 15 1 -0.000038133 -0.002169539 -0.001710143 16 6 0.005079612 -0.002147017 -0.001087188 17 1 -0.000729882 -0.000105691 -0.000515060 18 1 -0.000156735 -0.000907964 0.003730598 19 6 -0.003657308 0.022995457 -0.003260897 20 6 0.002024115 0.020543782 0.009030237 21 8 -0.009789189 -0.011646315 0.004555030 22 8 0.006947009 -0.010157574 -0.012079252 23 8 0.000112314 -0.012831737 0.001557614 ------------------------------------------------------------------- Cartesian Forces: Max 0.022995457 RMS 0.005508016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016103046 RMS 0.003615994 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1433130E-01 0.3085524E-01 0.4644687 Update second derivatives using D2CorL and points 2 3 Trust test= 6.48D-01 RLast= 8.71D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.03157473D-03. Quartic linear search produced a step of 0.03762. Iteration 1 RMS(Cart)= 0.13767911 RMS(Int)= 0.02502060 Iteration 2 RMS(Cart)= 0.04019368 RMS(Int)= 0.00418273 Iteration 3 RMS(Cart)= 0.00166833 RMS(Int)= 0.00382499 Iteration 4 RMS(Cart)= 0.00000720 RMS(Int)= 0.00382498 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00382498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84588 -0.00129 -0.00032 -0.00340 -0.00315 2.84272 R2 2.54715 -0.00271 -0.00038 -0.00852 -0.00776 2.53939 R3 2.06510 0.00029 0.00017 0.00018 0.00035 2.06544 R4 2.92736 -0.00889 0.00014 -0.03055 -0.03107 2.89629 R5 2.11347 -0.00112 0.00027 -0.00435 -0.00407 2.10940 R6 2.90956 0.00023 -0.00020 -0.00141 -0.00172 2.90785 R7 2.83474 0.00266 -0.00037 0.00413 0.00416 2.83889 R8 2.90677 -0.00181 -0.00017 -0.00427 -0.00441 2.90236 R9 2.11411 -0.00116 0.00028 -0.00403 -0.00376 2.11035 R10 2.91469 -0.00633 -0.00011 -0.02029 -0.02039 2.89431 R11 2.06510 0.00059 0.00019 0.00135 0.00154 2.06664 R12 2.12154 -0.00339 0.00012 -0.01041 -0.01029 2.11125 R13 2.94870 -0.00437 0.00039 -0.01512 -0.01714 2.93155 R14 2.86219 0.00080 0.00029 0.01179 0.00721 2.86940 R15 2.11874 -0.00180 0.00022 -0.00631 -0.00609 2.11265 R16 2.88242 -0.00467 0.00091 -0.00712 -0.00200 2.88042 R17 2.12521 -0.00297 0.00017 -0.00933 -0.00916 2.11605 R18 2.11448 -0.00139 0.00022 -0.00565 -0.00544 2.10905 R19 2.89453 -0.00301 -0.00050 -0.01034 -0.01098 2.88355 R20 2.11056 -0.00049 0.00027 -0.00336 -0.00310 2.10746 R21 2.12294 -0.00231 0.00031 -0.00614 -0.00583 2.11711 R22 2.29275 0.01470 0.00068 0.02856 0.02924 2.32199 R23 2.62679 0.00626 0.00021 0.02834 0.02696 2.65375 R24 2.29101 0.01610 0.00054 0.02808 0.02862 2.31963 R25 2.62994 0.00784 0.00036 0.02716 0.03128 2.66122 A1 1.99096 -0.00005 0.00022 0.00508 0.00303 1.99399 A2 2.10337 -0.00136 -0.00044 -0.00874 -0.00844 2.09493 A3 2.18643 0.00151 0.00033 0.00544 0.00658 2.19301 A4 1.93158 0.00121 0.00039 0.00130 -0.00084 1.93074 A5 1.94417 0.00231 0.00016 0.00974 0.01053 1.95470 A6 1.82821 0.00062 0.00047 0.02474 0.02357 1.85178 A7 1.95358 -0.00312 -0.00052 -0.03280 -0.03140 1.92218 A8 1.85828 -0.00155 -0.00054 -0.00563 -0.00785 1.85043 A9 1.94230 0.00064 0.00009 0.00588 0.00800 1.95030 A10 1.85219 -0.00063 0.00052 0.01358 0.01178 1.86397 A11 1.95181 0.00181 0.00015 0.00793 0.00911 1.96093 A12 1.91225 0.00201 -0.00017 -0.00071 -0.00248 1.90976 A13 1.92356 0.00077 0.00017 0.00643 0.00803 1.93159 A14 1.85065 -0.00119 -0.00005 0.00522 0.00366 1.85430 A15 1.96720 -0.00279 -0.00056 -0.02994 -0.02840 1.93880 A16 1.99017 -0.00068 0.00017 0.00273 0.00035 1.99052 A17 2.19473 0.00074 0.00034 0.00525 0.00639 2.20112 A18 2.09568 0.00004 -0.00054 -0.00518 -0.00490 2.09077 A19 1.91227 0.00001 -0.00003 -0.01773 -0.01722 1.89506 A20 1.89054 0.00100 0.00028 0.01669 0.01487 1.90541 A21 1.98580 -0.00361 0.00070 -0.00974 -0.00497 1.98082 A22 1.98009 -0.00352 -0.00017 -0.03509 -0.03358 1.94651 A23 1.90823 0.00373 -0.00044 0.00872 0.01211 1.92034 A24 1.78581 0.00226 -0.00032 0.03915 0.02984 1.81565 A25 1.89708 0.00075 -0.00018 0.01336 0.01010 1.90719 A26 1.93614 -0.00052 -0.00058 -0.01163 -0.01196 1.92418 A27 1.98453 -0.00096 0.00071 0.00302 0.00726 1.99179 A28 1.95358 -0.00049 -0.00027 -0.01564 -0.01542 1.93817 A29 1.79290 0.00518 0.00082 0.01936 0.02108 1.81399 A30 1.89593 -0.00360 -0.00038 -0.00681 -0.00970 1.88623 A31 1.90623 -0.00133 -0.00002 -0.01267 -0.01166 1.89457 A32 1.93795 -0.00292 -0.00064 -0.01815 -0.01795 1.92000 A33 1.91082 -0.00063 0.00074 0.01688 0.01344 1.92426 A34 1.88054 0.00158 -0.00008 0.00026 0.00070 1.88124 A35 1.90999 0.00074 -0.00051 -0.00316 -0.00320 1.90680 A36 1.91791 0.00260 0.00049 0.01641 0.01803 1.93595 A37 1.89529 0.00133 -0.00003 0.01583 0.01153 1.90682 A38 1.93682 -0.00067 -0.00052 -0.01261 -0.01178 1.92504 A39 1.89114 0.00130 0.00074 0.00642 0.00734 1.89847 A40 1.92829 0.00007 0.00022 0.00201 0.00414 1.93243 A41 1.90691 0.00254 0.00010 0.01198 0.01226 1.91917 A42 1.90482 -0.00445 -0.00049 -0.02297 -0.02329 1.88153 A43 2.28186 0.00728 0.00198 0.02661 0.02989 2.31176 A44 1.93899 -0.00117 0.00028 0.01054 -0.00403 1.93496 A45 2.05995 -0.00535 -0.00014 -0.02683 -0.02545 2.03450 A46 2.30429 0.00484 0.00122 0.03123 0.01285 2.31714 A47 1.93577 -0.00202 -0.00012 -0.00061 -0.01449 1.92128 A48 2.04032 -0.00270 -0.00115 -0.00612 -0.02499 2.01533 A49 1.90533 -0.00046 0.00015 0.01306 0.00862 1.91395 D1 -1.05382 0.00054 0.00165 0.05344 0.05689 -0.99693 D2 3.04407 0.00200 0.00192 0.08802 0.09064 3.13471 D3 2.15876 -0.00102 0.00828 0.02721 0.03662 2.19539 D4 0.15847 -0.00301 -0.00229 -0.11858 -0.12065 0.03782 D5 -3.06120 -0.00144 -0.00761 -0.07711 -0.08519 3.13679 D6 -3.05804 -0.00150 -0.00924 -0.09157 -0.09978 3.12537 D7 2.89727 -0.00073 0.00064 0.04998 0.05147 2.94873 D8 0.72898 0.00298 0.00069 0.09397 0.09423 0.82321 D9 -1.20595 0.00089 0.00076 0.03941 0.04175 -1.16419 D10 -1.18159 0.00171 0.00182 0.10479 0.10818 -1.07341 D11 2.97888 0.00117 0.00189 0.09985 0.10297 3.08186 D12 0.86551 0.00268 0.00224 0.11533 0.11472 0.98022 D13 0.93755 0.00001 0.00151 0.06300 0.06322 1.00077 D14 -2.13083 -0.00150 0.00653 0.02363 0.02968 -2.10115 D15 3.03566 0.00158 0.00212 0.08391 0.08609 3.12175 D16 -1.16994 0.00271 0.00113 0.08815 0.08951 -1.08043 D17 2.95815 0.00316 0.00199 0.10636 0.10985 3.06801 D18 2.99687 0.00048 0.00055 0.06676 0.06644 3.06331 D19 2.81983 0.00126 0.00144 0.10950 0.10900 2.92883 D20 -1.39199 0.00061 0.00093 0.09082 0.09220 -1.29979 D21 0.82793 0.00166 0.00094 0.09135 0.09457 0.92250 D22 0.31745 -0.00298 -0.00177 -0.13920 -0.14106 0.17639 D23 2.46207 -0.00344 -0.00282 -0.15496 -0.15934 2.30273 D24 -1.80977 -0.00138 -0.00182 -0.10542 -0.10796 -1.91773 D25 -1.36025 -0.00080 0.01618 0.13665 0.14852 -1.21173 D26 1.70414 0.01128 -0.00074 0.30201 0.29719 2.00134 D27 0.78382 -0.00053 0.01631 0.11332 0.13172 0.91554 D28 0.78995 0.00255 -0.00099 0.33699 0.33770 1.12765 D29 -2.26685 0.00101 0.00442 -0.03292 -0.02462 -2.29147 D30 2.83653 0.00615 -0.00039 0.36619 0.36681 -3.07984 D31 0.33155 -0.00281 -0.00277 -0.16524 -0.16848 0.16307 D32 2.45947 -0.00274 -0.00330 -0.16932 -0.17294 2.28654 D33 -1.75718 -0.00126 -0.00290 -0.15809 -0.16040 -1.91758 D34 0.20528 -0.00788 0.00452 -0.27989 -0.27388 -0.06861 D35 -3.00256 0.00308 -0.01050 -0.13559 -0.14869 3.13193 D36 0.01953 0.00128 -0.00607 0.17056 0.16260 0.18213 D37 -3.05146 -0.00041 -0.00149 -0.13944 -0.13269 3.09903 Item Value Threshold Converged? Maximum Force 0.016103 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.671416 0.001800 NO RMS Displacement 0.166807 0.001200 NO Predicted change in Energy=-1.162210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090882 0.246331 0.092804 2 6 0 -0.021504 0.079112 1.586175 3 6 0 2.264221 -0.006471 0.405047 4 6 0 1.104584 0.228461 -0.520635 5 1 0 -1.054453 0.415810 -0.394460 6 1 0 1.279044 0.328680 -1.595587 7 6 0 0.694894 -1.225887 1.950549 8 1 0 0.907244 -1.221108 3.047398 9 6 0 1.999303 -1.340407 1.118703 10 1 0 2.867743 -1.610509 1.768861 11 1 0 3.240548 -0.036076 -0.136287 12 1 0 -1.033039 0.106618 2.057395 13 6 0 2.271269 1.068876 1.495636 14 1 0 2.991232 0.760104 2.295753 15 1 0 2.626515 2.038883 1.073171 16 6 0 0.878520 1.215872 2.101477 17 1 0 0.928565 1.194970 3.215379 18 1 0 0.430595 2.196597 1.797053 19 6 0 -0.089681 -2.471442 1.578201 20 6 0 1.732495 -2.508613 0.176657 21 8 0 -1.125878 -2.962002 2.020305 22 8 0 2.425859 -3.079892 -0.659782 23 8 0 0.579067 -3.205608 0.585303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504305 0.000000 3 C 2.389124 2.574282 0.000000 4 C 1.343788 2.393540 1.502278 0.000000 5 H 1.092986 2.259041 3.439641 2.170821 0.000000 6 H 2.175808 3.446349 2.255092 1.093619 2.625929 7 C 2.497216 1.532650 2.517606 2.896503 3.354766 8 H 3.446630 2.165252 3.209166 3.856301 4.286508 9 C 2.817637 2.513410 1.535862 2.439119 3.833979 10 H 3.874336 3.352005 2.190242 3.425249 4.916253 11 H 3.351218 3.690682 1.116752 2.186331 4.326418 12 H 2.183300 1.116247 3.689846 3.351197 2.471366 13 C 2.867800 2.498928 1.531601 2.476449 3.880643 14 H 3.823136 3.169200 2.165859 3.431344 4.870662 15 H 3.399795 3.334049 2.181998 2.852038 4.282269 16 C 2.431978 1.538767 2.508418 2.810971 3.256714 17 H 3.419015 2.191364 3.335477 3.863021 4.191705 18 H 2.641958 2.175456 3.186435 3.114402 3.190501 19 C 3.097207 2.551477 3.604612 3.622273 3.627451 20 C 3.304762 3.429223 2.568191 2.893452 4.079890 21 O 3.883281 3.264426 4.778806 4.648698 4.152807 22 O 4.238411 4.584017 3.256671 3.565155 4.939929 23 O 3.550671 3.485945 3.620320 3.645833 4.091820 6 7 8 9 10 6 H 0.000000 7 C 3.915737 0.000000 8 H 4.908910 1.117226 0.000000 9 C 3.266802 1.551311 2.219615 0.000000 10 H 4.195704 2.214095 2.372730 1.117966 0.000000 11 H 2.471862 3.500127 4.121221 2.194760 2.499482 12 H 4.328893 2.184659 2.551012 3.488571 4.271753 13 C 3.329874 2.820964 3.084244 2.453709 2.758538 14 H 4.273200 3.055567 2.972066 2.604134 2.431597 15 H 3.444233 3.893542 4.181029 3.437305 3.722933 16 C 3.823063 2.453300 2.614281 2.959149 3.472185 17 H 4.900887 2.741340 2.422005 3.459866 3.704529 18 H 3.964717 3.436104 3.670323 3.928283 4.520457 19 C 4.448260 1.518423 2.171574 2.419552 3.086084 20 C 3.375900 2.422539 3.252670 1.524250 2.151857 21 O 5.448570 2.516778 2.866917 3.634448 4.223596 22 O 3.716084 3.639698 4.416384 2.524037 2.872743 23 O 4.211584 2.407615 3.179284 2.404279 3.030377 11 12 13 14 15 11 H 0.000000 12 H 4.805846 0.000000 13 C 2.196268 3.487115 0.000000 14 H 2.571163 4.083946 1.119765 0.000000 15 H 2.478968 4.253784 1.116059 1.806377 0.000000 16 C 3.486279 2.210531 1.525910 2.170027 2.188663 17 H 4.253753 2.524546 2.185469 2.299873 2.860818 18 H 4.076576 2.564765 2.179608 2.978099 2.317529 19 C 4.467762 2.786744 4.256143 4.522144 5.289215 20 C 2.913004 4.245560 3.850767 4.093835 4.720458 21 O 5.681338 3.070247 5.297533 5.557025 6.323477 22 O 3.194147 5.431470 4.677819 4.878565 5.407887 23 O 4.201203 3.966960 4.686519 4.946821 5.651083 16 17 18 19 20 16 C 0.000000 17 H 1.115222 0.000000 18 H 1.120327 1.806344 0.000000 19 C 3.848053 4.142433 4.702039 0.000000 20 C 4.278550 4.857639 5.143892 2.299137 0.000000 21 O 4.634525 4.788460 5.392920 1.228743 3.431456 22 O 5.335953 5.960974 6.152922 3.421508 1.227495 23 O 4.683795 5.138534 5.538429 1.404304 1.408258 21 22 23 21 O 0.000000 22 O 4.451022 0.000000 23 O 2.241742 2.230848 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 0.976842 -0.437252 1.549169 2 6 0 0.991958 -1.271574 0.297525 3 6 0 1.179798 1.262008 -0.117937 4 6 0 1.101864 0.883247 1.333719 5 1 0 0.918334 -0.920298 2.527873 6 1 0 1.110858 1.663387 2.100076 7 6 0 -0.117356 -0.826084 -0.661629 8 1 0 0.047002 -1.320275 -1.650039 9 6 0 -0.091981 0.719946 -0.786980 10 1 0 -0.130508 1.036606 -1.858470 11 1 0 1.262726 2.365926 -0.264977 12 1 0 0.892953 -2.360937 0.519997 13 6 0 2.354256 0.529104 -0.773150 14 1 0 2.268431 0.640249 -1.884074 15 1 0 3.318497 0.994055 -0.457476 16 6 0 2.319874 -0.952968 -0.411652 17 1 0 2.432391 -1.584356 -1.324016 18 1 0 3.166087 -1.197498 0.280637 19 6 0 -1.515380 -1.131308 -0.153714 20 6 0 -1.386518 1.163903 -0.115849 21 8 0 -2.128644 -2.184159 0.005099 22 8 0 -1.916139 2.261722 0.029192 23 8 0 -2.226081 0.053563 0.097391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003506 0.8720724 0.6526588 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 427.2616651428 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= 12.921213 Diff= 0.858D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= -2.711502 Diff=-0.156D+02 RMSDP= 0.655D-02. It= 3 PL= 0.206D-01 DiagD=F ESCF= -4.022685 Diff=-0.131D+01 RMSDP= 0.361D-02. It= 4 PL= 0.602D-02 DiagD=F ESCF= -4.301532 Diff=-0.279D+00 RMSDP= 0.522D-03. It= 5 PL= 0.263D-02 DiagD=F ESCF= -4.225475 Diff= 0.761D-01 RMSDP= 0.261D-03. It= 6 PL= 0.136D-02 DiagD=F ESCF= -4.227047 Diff=-0.157D-02 RMSDP= 0.289D-03. It= 7 PL= 0.442D-03 DiagD=F ESCF= -4.228303 Diff=-0.126D-02 RMSDP= 0.293D-04. It= 8 PL= 0.284D-03 DiagD=F ESCF= -4.227714 Diff= 0.589D-03 RMSDP= 0.197D-04. 3-point extrapolation. It= 9 PL= 0.192D-03 DiagD=F ESCF= -4.227722 Diff=-0.812D-05 RMSDP= 0.385D-04. It= 10 PL= 0.743D-03 DiagD=F ESCF= -4.227729 Diff=-0.660D-05 RMSDP= 0.265D-04. It= 11 PL= 0.248D-03 DiagD=F ESCF= -4.227717 Diff= 0.117D-04 RMSDP= 0.175D-04. It= 12 PL= 0.168D-03 DiagD=F ESCF= -4.227724 Diff=-0.634D-05 RMSDP= 0.362D-04. It= 13 PL= 0.121D-04 DiagD=F ESCF= -4.227740 Diff=-0.162D-04 RMSDP= 0.104D-05. It= 14 PL= 0.707D-05 DiagD=F ESCF= -4.227729 Diff= 0.108D-04 RMSDP= 0.598D-06. It= 15 PL= 0.490D-05 DiagD=F ESCF= -4.227729 Diff=-0.825D-08 RMSDP= 0.837D-06. It= 16 PL= 0.900D-06 DiagD=F ESCF= -4.227729 Diff=-0.101D-07 RMSDP= 0.714D-07. Energy= -0.155369224375 NIter= 17. Dipole moment= 2.126444 -0.076366 -0.605181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556644 0.000752367 0.001101813 2 6 -0.002105763 0.003678798 0.000002956 3 6 -0.000488432 -0.004398375 -0.002464267 4 6 0.000190516 -0.000348919 0.000027772 5 1 -0.000864979 -0.001230292 0.000395161 6 1 0.000138259 0.001274828 0.000160878 7 6 -0.001985727 -0.005824722 -0.009004917 8 1 0.000126532 -0.002699947 0.002095560 9 6 -0.006678629 -0.002073549 -0.008673959 10 1 0.001705443 -0.001020320 0.000285256 11 1 0.000644127 -0.000261079 -0.000738181 12 1 -0.001148292 0.000605345 0.000805755 13 6 -0.000628174 0.000551573 0.002521942 14 1 0.001932837 0.000954052 0.000296839 15 1 -0.000495139 0.001042073 -0.001065293 16 6 -0.000782645 0.002031825 -0.002800544 17 1 0.000023232 -0.000495606 0.001822347 18 1 -0.000303254 -0.000177218 0.000745081 19 6 -0.004762118 -0.006516134 0.005222410 20 6 0.015150275 -0.018429249 0.015155133 21 8 0.017740174 0.007803297 -0.010353475 22 8 -0.014951179 0.012701800 0.006855967 23 8 -0.003013708 0.012079451 -0.002394232 ------------------------------------------------------------------- Cartesian Forces: Max 0.018429249 RMS 0.005785919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021800832 RMS 0.003886305 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1213723E-01 0.4003812E-01 0.3031418 Update second derivatives using D2CorL and points 3 4 Trust test= 4.53D-01 RLast= 9.14D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.19757064D-03. Quartic linear search produced a step of -0.26640. Iteration 1 RMS(Cart)= 0.11449556 RMS(Int)= 0.01413729 Iteration 2 RMS(Cart)= 0.01338166 RMS(Int)= 0.00532972 Iteration 3 RMS(Cart)= 0.00041915 RMS(Int)= 0.00531994 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00531994 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00531994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84272 -0.00129 0.00084 -0.00509 -0.00377 2.83895 R2 2.53939 0.00040 0.00207 -0.00407 -0.00048 2.53891 R3 2.06544 0.00040 -0.00009 0.00036 0.00027 2.06571 R4 2.89629 0.00424 0.00828 -0.01532 -0.00793 2.88836 R5 2.10940 0.00140 0.00108 -0.00172 -0.00063 2.10877 R6 2.90785 0.00060 0.00046 0.00294 0.00316 2.91100 R7 2.83889 -0.00012 -0.00111 0.00489 0.00455 2.84344 R8 2.90236 0.00052 0.00118 0.00042 0.00174 2.90410 R9 2.11035 0.00093 0.00100 -0.00215 -0.00115 2.10921 R10 2.89431 0.00351 0.00543 -0.00840 -0.00303 2.89128 R11 2.06664 -0.00002 -0.00041 0.00053 0.00012 2.06676 R12 2.11125 0.00207 0.00274 -0.00431 -0.00157 2.10968 R13 2.93155 -0.00215 0.00457 -0.01394 -0.01341 2.91814 R14 2.86940 -0.00776 -0.00192 -0.01033 -0.01604 2.85337 R15 2.11265 0.00174 0.00162 -0.00280 -0.00118 2.11147 R16 2.88042 -0.01027 0.00053 -0.02353 -0.02065 2.85977 R17 2.11605 0.00119 0.00244 -0.00461 -0.00217 2.11388 R18 2.10905 0.00115 0.00145 -0.00278 -0.00133 2.10771 R19 2.88355 0.00130 0.00292 -0.00230 0.00021 2.88377 R20 2.10746 0.00183 0.00083 -0.00049 0.00034 2.10780 R21 2.11711 -0.00024 0.00155 -0.00519 -0.00363 2.11348 R22 2.32199 -0.02180 -0.00779 0.00191 -0.00588 2.31611 R23 2.65375 -0.01077 -0.00718 -0.00009 -0.00671 2.64704 R24 2.31963 -0.01903 -0.00762 0.00377 -0.00385 2.31578 R25 2.66122 -0.01036 -0.00833 0.00264 -0.00148 2.65974 A1 1.99399 0.00079 -0.00081 0.00200 -0.00048 1.99351 A2 2.09493 -0.00123 0.00225 -0.00327 -0.00478 2.09015 A3 2.19301 0.00050 -0.00175 0.00837 0.00271 2.19573 A4 1.93074 -0.00144 0.00022 -0.01433 -0.01546 1.91528 A5 1.95470 -0.00048 -0.00281 0.00576 0.00333 1.95804 A6 1.85178 -0.00097 -0.00628 0.01449 0.00862 1.86040 A7 1.92218 0.00108 0.00837 -0.01633 -0.00695 1.91523 A8 1.85043 0.00165 0.00209 0.00630 0.00734 1.85777 A9 1.95030 0.00017 -0.00213 0.00504 0.00346 1.95376 A10 1.86397 -0.00014 -0.00314 0.02191 0.01748 1.88145 A11 1.96093 0.00040 -0.00243 0.00568 0.00331 1.96424 A12 1.90976 -0.00171 0.00066 -0.01064 -0.01008 1.89968 A13 1.93159 0.00002 -0.00214 0.00420 0.00295 1.93454 A14 1.85430 0.00116 -0.00097 -0.00399 -0.00508 1.84923 A15 1.93880 0.00028 0.00757 -0.01635 -0.00844 1.93036 A16 1.99052 0.00010 -0.00009 0.00244 0.00066 1.99118 A17 2.20112 0.00000 -0.00170 0.00427 -0.00182 2.19930 A18 2.09077 -0.00006 0.00131 -0.00059 -0.00373 2.08704 A19 1.89506 0.00096 0.00459 -0.00169 0.00330 1.89836 A20 1.90541 0.00016 -0.00396 0.01491 0.00933 1.91475 A21 1.98082 -0.00259 0.00133 -0.01957 -0.01367 1.96715 A22 1.94651 0.00088 0.00895 -0.02328 -0.01350 1.93301 A23 1.92034 0.00270 -0.00323 0.01036 0.00765 1.92798 A24 1.81565 -0.00221 -0.00795 0.01897 0.00644 1.82209 A25 1.90719 0.00099 -0.00269 0.01188 0.00557 1.91276 A26 1.92418 -0.00037 0.00319 -0.00975 -0.00563 1.91855 A27 1.99179 0.00297 -0.00193 0.01897 0.01732 2.00910 A28 1.93817 0.00048 0.00411 -0.01109 -0.00621 1.93195 A29 1.81399 -0.00087 -0.00562 0.01248 0.00817 1.82215 A30 1.88623 -0.00322 0.00258 -0.02208 -0.01927 1.86696 A31 1.89457 0.00041 0.00311 -0.00488 -0.00143 1.89314 A32 1.92000 -0.00076 0.00478 -0.01187 -0.00658 1.91343 A33 1.92426 -0.00034 -0.00358 0.00434 -0.00090 1.92335 A34 1.88124 0.00040 -0.00019 0.00026 0.00042 1.88166 A35 1.90680 0.00032 0.00085 0.00412 0.00484 1.91164 A36 1.93595 0.00000 -0.00480 0.00777 0.00363 1.93958 A37 1.90682 0.00019 -0.00307 0.01344 0.00851 1.91532 A38 1.92504 -0.00033 0.00314 -0.00875 -0.00489 1.92015 A39 1.89847 0.00016 -0.00195 0.00037 -0.00137 1.89711 A40 1.93243 -0.00027 -0.00110 0.00081 0.00024 1.93267 A41 1.91917 0.00109 -0.00327 0.00978 0.00673 1.92590 A42 1.88153 -0.00083 0.00620 -0.01598 -0.00956 1.87197 A43 2.31176 0.00146 -0.00796 0.01322 0.00594 2.31770 A44 1.93496 0.00258 0.00107 0.00203 0.00055 1.93551 A45 2.03450 -0.00406 0.00678 -0.02220 -0.01423 2.02027 A46 2.31714 0.00175 -0.00342 0.04398 0.00690 2.32404 A47 1.92128 0.00339 0.00386 0.02717 0.00803 1.92931 A48 2.01533 -0.00185 0.00666 0.01963 -0.00701 2.00832 A49 1.91395 -0.00038 -0.00230 -0.00426 0.00116 1.91511 D1 -0.99693 0.00045 -0.01516 0.05557 0.04178 -0.95515 D2 3.13471 0.00045 -0.02415 0.08304 0.05950 -3.08898 D3 2.19539 -0.00090 -0.00976 -0.08882 -0.09713 2.09826 D4 0.03782 -0.00011 0.03214 -0.12721 -0.09461 -0.05679 D5 3.13679 0.00106 0.02270 0.04133 0.06342 -3.08297 D6 3.12537 0.00127 0.02658 0.02623 0.05384 -3.10397 D7 2.94873 0.00257 -0.01371 0.11257 0.09887 3.04760 D8 0.82321 0.00080 -0.02510 0.13296 0.10763 0.93084 D9 -1.16419 0.00171 -0.01112 0.09835 0.08771 -1.07649 D10 -1.07341 -0.00009 -0.02882 0.11083 0.08197 -0.99143 D11 3.08186 0.00033 -0.02743 0.10666 0.07928 -3.12205 D12 0.98022 -0.00141 -0.03056 0.10432 0.07190 1.05213 D13 1.00077 -0.00009 -0.01684 0.05762 0.03952 1.04029 D14 -2.10115 -0.00118 -0.00791 -0.09938 -0.10747 -2.20862 D15 3.12175 0.00009 -0.02293 0.08090 0.05720 -3.10423 D16 -1.08043 0.00132 -0.02385 0.13413 0.10966 -0.97077 D17 3.06801 0.00031 -0.02927 0.14644 0.11739 -3.09779 D18 3.06331 0.00091 -0.01770 0.11061 0.09229 -3.12759 D19 2.92883 0.00129 -0.02904 0.12032 0.09073 3.01957 D20 -1.29979 0.00158 -0.02456 0.11100 0.08668 -1.21311 D21 0.92250 0.00167 -0.02519 0.10203 0.07792 1.00041 D22 0.17639 -0.00157 0.03758 -0.19686 -0.15895 0.01744 D23 2.30273 -0.00106 0.04245 -0.20832 -0.16632 2.13640 D24 -1.91773 -0.00342 0.02876 -0.18989 -0.16061 -2.07834 D25 -1.21173 0.00170 -0.03957 0.06031 0.01757 -1.19416 D26 2.00134 0.00219 -0.07917 0.18713 0.10574 2.10708 D27 0.91554 0.00313 -0.03509 0.05207 0.01787 0.93341 D28 1.12765 -0.00643 -0.08997 -0.21087 -0.29833 0.82932 D29 -2.29147 0.00854 0.00656 0.21096 0.21809 -2.07338 D30 -3.07984 -0.00422 -0.09772 -0.17824 -0.27649 2.92686 D31 0.16307 -0.00069 0.04488 -0.17449 -0.12999 0.03308 D32 2.28654 -0.00115 0.04607 -0.17601 -0.13032 2.15622 D33 -1.91758 -0.00119 0.04273 -0.17368 -0.13068 -2.04826 D34 -0.06861 0.00225 0.07296 -0.01645 0.05273 -0.01588 D35 3.13193 0.00245 0.03961 0.08671 0.12367 -3.02759 D36 0.18213 -0.00809 -0.04332 -0.14753 -0.18810 -0.00597 D37 3.09903 0.00449 0.03535 0.19805 0.22833 -2.95582 Item Value Threshold Converged? Maximum Force 0.021801 0.000450 NO RMS Force 0.003886 0.000300 NO Maximum Displacement 0.480843 0.001800 NO RMS Displacement 0.115056 0.001200 NO Predicted change in Energy=-7.592993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116823 0.278883 0.133326 2 6 0 -0.017818 0.098899 1.621524 3 6 0 2.239015 -0.042977 0.389574 4 6 0 1.054538 0.164988 -0.514769 5 1 0 -1.097298 0.400632 -0.334406 6 1 0 1.213023 0.311068 -1.587001 7 6 0 0.652495 -1.238178 1.936291 8 1 0 0.806844 -1.311674 3.039519 9 6 0 1.999698 -1.334275 1.187686 10 1 0 2.839587 -1.499188 1.905905 11 1 0 3.202092 -0.096011 -0.172073 12 1 0 -1.015535 0.146584 2.119067 13 6 0 2.278354 1.087169 1.420168 14 1 0 3.080888 0.859400 2.165393 15 1 0 2.543689 2.045653 0.915272 16 6 0 0.934412 1.195559 2.134885 17 1 0 1.065389 1.101477 3.238566 18 1 0 0.469676 2.193964 1.939857 19 6 0 -0.141145 -2.420579 1.434321 20 6 0 1.878207 -2.591398 0.354002 21 8 0 -1.218683 -2.901381 1.765854 22 8 0 2.543162 -3.055338 -0.564878 23 8 0 0.612490 -3.180977 0.531032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502308 0.000000 3 C 2.391491 2.575097 0.000000 4 C 1.343534 2.391247 1.504684 0.000000 5 H 1.093127 2.254325 3.442662 2.172201 0.000000 6 H 2.174638 3.443054 2.254963 1.093681 2.629562 7 C 2.478711 1.528454 2.517515 2.852754 3.302051 8 H 3.439330 2.163444 3.268473 3.856792 4.235695 9 C 2.862449 2.512484 1.536784 2.457533 3.862389 10 H 3.878651 3.286262 2.186435 3.437375 4.911962 11 H 3.353955 3.690908 1.116144 2.190331 4.331023 12 H 2.183656 1.115913 3.690417 3.350020 2.467946 13 C 2.836576 2.507913 1.530000 2.468223 3.865862 14 H 3.832969 3.236686 2.162537 3.430972 4.890471 15 H 3.288045 3.293929 2.175215 2.792757 4.186237 16 C 2.439596 1.540437 2.506405 2.845552 3.295019 17 H 3.422982 2.189367 3.286933 3.868417 4.234918 18 H 2.697234 2.174462 3.246204 3.237900 3.292981 19 C 2.996711 2.529431 3.522734 3.451633 3.464369 20 C 3.502478 3.526928 2.574082 3.005138 4.275485 21 O 3.740765 3.234901 4.692579 4.446503 3.915241 22 O 4.322041 4.613912 3.174556 3.548100 5.024917 23 O 3.558187 3.513409 3.537321 3.533353 4.062053 6 7 8 9 10 6 H 0.000000 7 C 3.889465 0.000000 8 H 4.919650 1.116394 0.000000 9 C 3.320376 1.544215 2.202884 0.000000 10 H 4.257127 2.202821 2.335013 1.117340 0.000000 11 H 2.474698 3.500027 4.186810 2.197269 2.533438 12 H 4.327640 2.175615 2.508946 3.485978 4.197138 13 C 3.283341 2.883927 3.246858 2.448486 2.690755 14 H 4.227298 3.217050 3.263271 2.633836 2.385057 15 H 3.322774 3.924620 4.335978 3.434246 3.692534 16 C 3.835672 2.458047 2.668493 2.903804 3.308139 17 H 4.892100 2.709316 2.435112 3.318423 3.418658 18 H 4.066521 3.437010 3.689504 3.918571 4.388280 19 C 4.292325 1.509937 2.169103 2.413317 3.155332 20 C 3.554471 2.416032 3.161884 1.513324 2.127341 21 O 5.241627 2.509303 2.872655 3.626028 4.295965 22 O 3.761209 3.623884 4.364268 2.515729 2.935002 23 O 4.128084 2.398086 3.134417 2.401218 3.111053 11 12 13 14 15 11 H 0.000000 12 H 4.805888 0.000000 13 C 2.188251 3.496121 0.000000 14 H 2.528092 4.158237 1.118615 0.000000 15 H 2.490490 4.209948 1.115355 1.805154 0.000000 16 C 3.483185 2.214248 1.526023 2.172854 2.190864 17 H 4.199040 2.548597 2.185877 2.296201 2.911105 18 H 4.143711 2.535692 2.183206 2.941149 2.318039 19 C 4.377369 2.797098 4.261275 4.655559 5.236886 20 C 2.873392 4.357263 3.850803 4.078675 4.718065 21 O 5.582913 3.075080 5.315759 5.726204 6.273124 22 O 3.057139 5.488186 4.601184 4.802988 5.311398 23 O 4.088693 4.030506 4.667197 5.008869 5.585233 16 17 18 19 20 16 C 0.000000 17 H 1.115401 0.000000 18 H 1.118404 1.798624 0.000000 19 C 3.837195 4.137137 4.682166 0.000000 20 C 4.289911 4.755914 5.234366 2.296531 0.000000 21 O 4.642943 4.838258 5.370603 1.225631 3.417622 22 O 5.286484 5.824870 6.174805 3.406644 1.225457 23 O 4.672263 5.086774 5.558343 1.400751 1.407474 21 22 23 21 O 0.000000 22 O 4.428035 0.000000 23 O 2.226242 2.223578 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 0.999743 -0.619802 1.490768 2 6 0 1.044349 -1.294888 0.149426 3 6 0 1.101605 1.277162 0.038053 4 6 0 0.988928 0.722411 1.432194 5 1 0 0.895810 -1.221217 2.397645 6 1 0 1.010003 1.403559 2.287607 7 6 0 -0.110552 -0.795605 -0.718383 8 1 0 -0.005823 -1.231148 -1.740963 9 6 0 -0.089333 0.747388 -0.776018 10 1 0 -0.015912 1.102028 -1.833037 11 1 0 1.128440 2.392874 0.022356 12 1 0 0.997875 -2.406515 0.235376 13 6 0 2.353959 0.699162 -0.624083 14 1 0 2.363622 1.012247 -1.697947 15 1 0 3.264163 1.121758 -0.137301 16 6 0 2.340625 -0.824316 -0.536999 17 1 0 2.421519 -1.278610 -1.552475 18 1 0 3.214287 -1.187379 0.059432 19 6 0 -1.463389 -1.131068 -0.137687 20 6 0 -1.452009 1.161918 -0.264720 21 8 0 -2.062032 -2.188590 0.021835 22 8 0 -1.924034 2.236818 0.086744 23 8 0 -2.208626 0.031551 0.096922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3036955 0.8819854 0.6597847 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 428.3354428871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 11.040756 Diff= 0.670D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.039314 Diff=-0.141D+02 RMSDP= 0.573D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.092723 Diff=-0.105D+01 RMSDP= 0.290D-02. It= 4 PL= 0.440D-02 DiagD=F ESCF= -4.283673 Diff=-0.191D+00 RMSDP= 0.385D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -4.231759 Diff= 0.519D-01 RMSDP= 0.178D-03. It= 6 PL= 0.763D-03 DiagD=F ESCF= -4.232544 Diff=-0.786D-03 RMSDP= 0.183D-03. It= 7 PL= 0.253D-03 DiagD=F ESCF= -4.233077 Diff=-0.533D-03 RMSDP= 0.157D-04. It= 8 PL= 0.164D-03 DiagD=F ESCF= -4.232821 Diff= 0.257D-03 RMSDP= 0.103D-04. It= 9 PL= 0.112D-03 DiagD=F ESCF= -4.232823 Diff=-0.224D-05 RMSDP= 0.195D-04. It= 10 PL= 0.115D-04 DiagD=F ESCF= -4.232828 Diff=-0.482D-05 RMSDP= 0.102D-05. It= 11 PL= 0.725D-05 DiagD=F ESCF= -4.232825 Diff= 0.303D-05 RMSDP= 0.616D-06. It= 12 PL= 0.519D-05 DiagD=F ESCF= -4.232825 Diff=-0.831D-08 RMSDP= 0.962D-06. It= 13 PL= 0.115D-05 DiagD=F ESCF= -4.232825 Diff=-0.124D-07 RMSDP= 0.906D-07. Energy= -0.155556483812 NIter= 14. Dipole moment= 2.089889 -0.016114 -0.728658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001509782 -0.011293108 -0.001301908 2 6 0.000047663 0.008501981 0.000430443 3 6 -0.002059224 -0.007999298 -0.004775402 4 6 0.003854637 0.012334815 0.002177189 5 1 -0.000274944 0.003048437 0.000277230 6 1 -0.000355317 -0.003373905 -0.000460846 7 6 -0.002746036 0.001344062 -0.006717190 8 1 -0.001173897 -0.003215056 0.003324853 9 6 0.006923734 -0.009766070 0.004835607 10 1 0.003343524 0.001960461 0.002826882 11 1 0.000655073 -0.001313894 -0.001615604 12 1 -0.001394906 0.001588159 0.000887221 13 6 -0.001441342 0.000053195 0.004084275 14 1 0.002037870 0.001289396 0.001008977 15 1 -0.000674948 0.001745111 -0.001013293 16 6 -0.002648030 0.001316862 -0.002501609 17 1 0.000463510 -0.001072873 0.001990835 18 1 -0.000243618 0.000832918 -0.000420743 19 6 0.000306699 -0.015706158 0.011839708 20 6 -0.014356192 0.011403166 -0.027385490 21 8 0.008476851 0.007591632 -0.007860742 22 8 -0.001912384 -0.001153527 0.016690300 23 8 0.004681059 0.001883695 0.003679310 ------------------------------------------------------------------- Cartesian Forces: Max 0.027385490 RMS 0.006373825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013115808 RMS 0.003379116 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1492143E-01 0.3228291E-01 0.4622085 Update second derivatives using D2CorL and points 4 5 Trust test= 2.47D-02 RLast= 7.84D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.551 Quartic linear search produced a step of -0.27057. Iteration 1 RMS(Cart)= 0.03122061 RMS(Int)= 0.00128471 Iteration 2 RMS(Cart)= 0.00071350 RMS(Int)= 0.00118175 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00118175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 -0.00009 0.00102 0.00000 0.00089 2.83984 R2 2.53891 0.00109 0.00013 0.00000 -0.00022 2.53869 R3 2.06571 0.00047 -0.00007 0.00000 -0.00007 2.06564 R4 2.88836 0.00625 0.00215 0.00000 0.00235 2.89071 R5 2.10877 0.00171 0.00017 0.00000 0.00017 2.10894 R6 2.91100 -0.00141 -0.00085 0.00000 -0.00080 2.91021 R7 2.84344 -0.00116 -0.00123 0.00000 -0.00138 2.84206 R8 2.90410 0.00016 -0.00047 0.00000 -0.00051 2.90360 R9 2.10921 0.00144 0.00031 0.00000 0.00031 2.10952 R10 2.89128 0.00615 0.00082 0.00000 0.00083 2.89211 R11 2.06676 -0.00005 -0.00003 0.00000 -0.00003 2.06673 R12 2.10968 0.00333 0.00043 0.00000 0.00043 2.11010 R13 2.91814 0.00209 0.00363 0.00000 0.00451 2.92265 R14 2.85337 -0.00039 0.00434 0.00000 0.00534 2.85871 R15 2.11147 0.00404 0.00032 0.00000 0.00032 2.11179 R16 2.85977 -0.00223 0.00559 0.00000 0.00490 2.86467 R17 2.11388 0.00187 0.00059 0.00000 0.00059 2.11446 R18 2.10771 0.00180 0.00036 0.00000 0.00036 2.10808 R19 2.88377 0.00118 -0.00006 0.00000 0.00003 2.88380 R20 2.10780 0.00211 -0.00009 0.00000 -0.00009 2.10771 R21 2.11348 0.00092 0.00098 0.00000 0.00098 2.11446 R22 2.31611 -0.01256 0.00159 0.00000 0.00159 2.31770 R23 2.64704 -0.00472 0.00182 0.00000 0.00181 2.64885 R24 2.31578 -0.01312 0.00104 0.00000 0.00104 2.31682 R25 2.65974 -0.00696 0.00040 0.00000 -0.00062 2.65912 A1 1.99351 0.00020 0.00013 0.00000 0.00056 1.99407 A2 2.09015 -0.00008 0.00129 0.00000 0.00200 2.09215 A3 2.19573 0.00038 -0.00073 0.00000 -0.00001 2.19572 A4 1.91528 -0.00281 0.00418 0.00000 0.00457 1.91985 A5 1.95804 0.00020 -0.00090 0.00000 -0.00099 1.95705 A6 1.86040 0.00039 -0.00233 0.00000 -0.00232 1.85808 A7 1.91523 0.00127 0.00188 0.00000 0.00158 1.91681 A8 1.85777 0.00109 -0.00198 0.00000 -0.00170 1.85607 A9 1.95376 -0.00019 -0.00094 0.00000 -0.00116 1.95260 A10 1.88145 0.00131 -0.00473 0.00000 -0.00437 1.87708 A11 1.96424 -0.00053 -0.00090 0.00000 -0.00096 1.96328 A12 1.89968 -0.00364 0.00273 0.00000 0.00282 1.90251 A13 1.93454 0.00016 -0.00080 0.00000 -0.00104 1.93350 A14 1.84923 0.00110 0.00137 0.00000 0.00148 1.85070 A15 1.93036 0.00163 0.00228 0.00000 0.00210 1.93246 A16 1.99118 0.00158 -0.00018 0.00000 0.00029 1.99147 A17 2.19930 -0.00046 0.00049 0.00000 0.00129 2.20060 A18 2.08704 -0.00045 0.00101 0.00000 0.00182 2.08886 A19 1.89836 -0.00062 -0.00089 0.00000 -0.00101 1.89734 A20 1.91475 0.00147 -0.00253 0.00000 -0.00209 1.91265 A21 1.96715 0.00549 0.00370 0.00000 0.00275 1.96990 A22 1.93301 0.00076 0.00365 0.00000 0.00339 1.93640 A23 1.92798 -0.00544 -0.00207 0.00000 -0.00250 1.92548 A24 1.82209 -0.00162 -0.00174 0.00000 -0.00039 1.82170 A25 1.91276 -0.00126 -0.00151 0.00000 -0.00064 1.91211 A26 1.91855 0.00013 0.00152 0.00000 0.00134 1.91989 A27 2.00910 -0.00616 -0.00469 0.00000 -0.00505 2.00405 A28 1.93195 0.00207 0.00168 0.00000 0.00153 1.93348 A29 1.82215 -0.00213 -0.00221 0.00000 -0.00251 1.81964 A30 1.86696 0.00761 0.00521 0.00000 0.00540 1.87236 A31 1.89314 0.00110 0.00039 0.00000 0.00026 1.89340 A32 1.91343 -0.00079 0.00178 0.00000 0.00164 1.91506 A33 1.92335 0.00094 0.00024 0.00000 0.00078 1.92414 A34 1.88166 -0.00005 -0.00011 0.00000 -0.00021 1.88145 A35 1.91164 0.00023 -0.00131 0.00000 -0.00131 1.91032 A36 1.93958 -0.00138 -0.00098 0.00000 -0.00117 1.93841 A37 1.91532 -0.00020 -0.00230 0.00000 -0.00171 1.91362 A38 1.92015 -0.00057 0.00132 0.00000 0.00111 1.92127 A39 1.89711 0.00032 0.00037 0.00000 0.00031 1.89742 A40 1.93267 -0.00015 -0.00006 0.00000 -0.00027 1.93240 A41 1.92590 -0.00004 -0.00182 0.00000 -0.00188 1.92402 A42 1.87197 0.00067 0.00259 0.00000 0.00253 1.87450 A43 2.31770 0.00059 -0.00161 0.00000 -0.00188 2.31582 A44 1.93551 0.00138 -0.00015 0.00000 0.00108 1.93659 A45 2.02027 -0.00060 0.00385 0.00000 0.00348 2.02375 A46 2.32404 0.00062 -0.00187 0.00000 0.00554 2.32958 A47 1.92931 0.00313 -0.00217 0.00000 0.00297 1.93228 A48 2.00832 -0.00044 0.00190 0.00000 0.00931 2.01762 A49 1.91511 -0.00018 -0.00031 0.00000 -0.00159 1.91352 D1 -0.95515 -0.00192 -0.01130 0.00000 -0.01168 -0.96683 D2 -3.08898 -0.00168 -0.01610 0.00000 -0.01627 -3.10525 D3 2.09826 0.00399 0.02628 0.00000 0.02595 2.12421 D4 -0.05679 0.00497 0.02560 0.00000 0.02551 -0.03128 D5 -3.08297 -0.00184 -0.01716 0.00000 -0.01704 -3.10002 D6 -3.10397 -0.00133 -0.01457 0.00000 -0.01484 -3.11881 D7 3.04760 0.00109 -0.02675 0.00000 -0.02684 3.02076 D8 0.93084 -0.00036 -0.02912 0.00000 -0.02908 0.90176 D9 -1.07649 0.00030 -0.02373 0.00000 -0.02394 -1.10042 D10 -0.99143 -0.00017 -0.02218 0.00000 -0.02226 -1.01369 D11 -3.12205 0.00053 -0.02145 0.00000 -0.02153 3.13961 D12 1.05213 -0.00269 -0.01946 0.00000 -0.01895 1.03318 D13 1.04029 -0.00208 -0.01069 0.00000 -0.01040 1.02989 D14 -2.20862 0.00424 0.02908 0.00000 0.02915 -2.17947 D15 -3.10423 -0.00131 -0.01548 0.00000 -0.01535 -3.11958 D16 -0.97077 0.00076 -0.02967 0.00000 -0.02956 -1.00033 D17 -3.09779 -0.00108 -0.03176 0.00000 -0.03191 -3.12970 D18 -3.12759 0.00044 -0.02497 0.00000 -0.02481 3.13079 D19 3.01957 0.00108 -0.02455 0.00000 -0.02435 2.99522 D20 -1.21311 0.00120 -0.02345 0.00000 -0.02352 -1.23663 D21 1.00041 0.00074 -0.02108 0.00000 -0.02140 0.97901 D22 0.01744 0.00009 0.04301 0.00000 0.04299 0.06042 D23 2.13640 0.00077 0.04500 0.00000 0.04523 2.18163 D24 -2.07834 -0.00057 0.04346 0.00000 0.04345 -2.03488 D25 -1.19416 0.00279 -0.00475 0.00000 -0.00393 -1.19809 D26 2.10708 -0.00836 -0.02861 0.00000 -0.02793 2.07915 D27 0.93341 0.00189 -0.00483 0.00000 -0.00513 0.92828 D28 0.82932 0.00961 0.08072 0.00000 0.08031 0.90963 D29 -2.07338 -0.00854 -0.05901 0.00000 -0.05937 -2.13275 D30 2.92686 0.00306 0.07481 0.00000 0.07495 3.00180 D31 0.03308 0.00051 0.03517 0.00000 0.03526 0.06835 D32 2.15622 -0.00044 0.03526 0.00000 0.03534 2.19157 D33 -2.04826 -0.00156 0.03536 0.00000 0.03527 -2.01299 D34 -0.01588 0.00281 -0.01427 0.00000 -0.01377 -0.02964 D35 -3.02759 -0.00634 -0.03346 0.00000 -0.03286 -3.06045 D36 -0.00597 0.00805 0.05089 0.00000 0.05052 0.04455 D37 -2.95582 -0.00657 -0.06178 0.00000 -0.06143 -3.01725 Item Value Threshold Converged? Maximum Force 0.013116 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.134056 0.001800 NO RMS Displacement 0.031334 0.001200 NO Predicted change in Energy=-2.306878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109859 0.270104 0.122344 2 6 0 -0.018871 0.093473 1.611931 3 6 0 2.246370 -0.032402 0.393488 4 6 0 1.068574 0.182527 -0.516718 5 1 0 -1.085751 0.404712 -0.351323 6 1 0 1.230856 0.316504 -1.589944 7 6 0 0.664068 -1.235301 1.940454 8 1 0 0.834414 -1.287561 3.042766 9 6 0 2.000756 -1.335904 1.169012 10 1 0 2.849403 -1.529417 1.869852 11 1 0 3.213068 -0.078665 -0.162839 12 1 0 -1.020506 0.135620 2.102252 13 6 0 2.277092 1.083237 1.440698 14 1 0 3.058303 0.833813 2.201942 15 1 0 2.567242 2.045708 0.957062 16 6 0 0.918859 1.201517 2.126271 17 1 0 1.028078 1.127231 3.233774 18 1 0 0.457084 2.195616 1.901496 19 6 0 -0.129998 -2.435468 1.474075 20 6 0 1.840639 -2.570513 0.304081 21 8 0 -1.197525 -2.918228 1.836793 22 8 0 2.513603 -3.064506 -0.593799 23 8 0 0.600360 -3.189798 0.545446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502780 0.000000 3 C 2.390993 2.575222 0.000000 4 C 1.343419 2.391990 1.503952 0.000000 5 H 1.093089 2.255985 3.442215 2.172058 0.000000 6 H 2.175225 3.444353 2.255440 1.093664 2.628427 7 C 2.484096 1.529698 2.518680 2.865581 3.317191 8 H 3.441923 2.163940 3.253877 3.858226 4.250959 9 C 2.851223 2.513601 1.536516 2.452811 3.855864 10 H 3.879342 3.305646 2.187317 3.434796 4.915274 11 H 3.353329 3.691189 1.116309 2.189134 4.330014 12 H 2.183438 1.116003 3.690608 3.350442 2.469150 13 C 2.845483 2.506073 1.530438 2.470479 3.870458 14 H 3.831416 3.219506 2.163347 3.431371 4.886355 15 H 3.319095 3.305761 2.176950 2.808821 4.212967 16 C 2.437522 1.540014 2.507464 2.836572 3.285092 17 H 3.422070 2.189779 3.300941 3.867854 4.224125 18 H 2.682238 2.174715 3.231052 3.205340 3.265405 19 C 3.024517 2.535133 3.548171 3.500532 3.508870 20 C 3.450591 3.502153 2.571890 2.974731 4.224367 21 O 3.779923 3.241933 4.719273 4.504320 3.980236 22 O 4.302911 4.609936 3.199970 3.554894 5.004959 23 O 3.557296 3.507237 3.563930 3.566510 4.070341 6 7 8 9 10 6 H 0.000000 7 C 3.897828 0.000000 8 H 4.918556 1.116619 0.000000 9 C 3.306817 1.546602 2.207633 0.000000 10 H 4.242324 2.206168 2.344014 1.117509 0.000000 11 H 2.474258 3.501293 4.170770 2.196401 2.523641 12 H 4.328241 2.177934 2.520067 3.487742 4.219308 13 C 3.296556 2.868313 3.204469 2.449983 2.708814 14 H 4.240940 3.175212 3.186361 2.625457 2.395575 15 H 3.356086 3.918437 4.296921 3.435277 3.700583 16 C 3.832864 2.457138 2.653790 2.919820 3.354214 17 H 4.895576 2.717856 2.430064 3.358032 3.497897 18 H 4.039795 3.437376 3.684751 3.923148 4.427196 19 C 4.337452 1.512763 2.169924 2.417067 3.139172 20 C 3.506285 2.417608 3.187295 1.515916 2.133806 21 O 5.301232 2.511676 2.870927 3.630245 4.278729 22 O 3.750863 3.631695 4.381987 2.521622 2.922129 23 O 4.153502 2.402117 3.147998 2.405590 3.093399 11 12 13 14 15 11 H 0.000000 12 H 4.806215 0.000000 13 C 2.190296 3.494250 0.000000 14 H 2.539441 4.139335 1.118926 0.000000 15 H 2.486811 4.222775 1.115545 1.805424 0.000000 16 C 3.484578 2.213109 1.526040 2.172130 2.190176 17 H 4.214896 2.541718 2.185657 2.296211 2.897593 18 H 4.126655 2.543061 2.182235 2.951459 2.316720 19 C 4.405689 2.792509 4.263388 4.624203 5.255791 20 C 2.882860 4.329288 3.851269 4.083384 4.718456 21 O 5.613820 3.070471 5.314280 5.685351 6.291904 22 O 3.096809 5.477173 4.625893 4.828018 5.340631 23 O 4.123962 4.013635 4.676722 4.997491 5.607903 16 17 18 19 20 16 C 0.000000 17 H 1.115353 0.000000 18 H 1.118925 1.800679 0.000000 19 C 3.840979 4.138902 4.687674 0.000000 20 C 4.289320 4.787136 5.213631 2.295764 0.000000 21 O 4.640601 4.823962 5.375250 1.226473 3.420607 22 O 5.304803 5.867517 6.174516 3.414735 1.226008 23 O 4.678044 5.103606 5.555366 1.401709 1.407147 21 22 23 21 O 0.000000 22 O 4.438653 0.000000 23 O 2.230184 2.230263 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 0.992837 -0.571205 1.509031 2 6 0 1.029960 -1.290597 0.190151 3 6 0 1.124356 1.275567 -0.003907 4 6 0 1.019671 0.768140 1.407982 5 1 0 0.900256 -1.140746 2.437414 6 1 0 1.037371 1.476733 2.240859 7 6 0 -0.112293 -0.804110 -0.703474 8 1 0 0.008981 -1.255708 -1.717471 9 6 0 -0.089176 0.740439 -0.779705 10 1 0 -0.045640 1.084355 -1.842086 11 1 0 1.167176 2.389881 -0.055065 12 1 0 0.968684 -2.398072 0.313467 13 6 0 2.356703 0.655308 -0.666357 14 1 0 2.342273 0.913911 -1.754894 15 1 0 3.282458 1.093251 -0.224063 16 6 0 2.336061 -0.861941 -0.504109 17 1 0 2.426322 -1.365992 -1.494966 18 1 0 3.201534 -1.196137 0.121400 19 6 0 -1.478282 -1.132058 -0.142247 20 6 0 -1.435500 1.161821 -0.224862 21 8 0 -2.080223 -2.188793 0.016541 22 8 0 -1.923750 2.246766 0.071115 23 8 0 -2.215457 0.035818 0.097392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3017044 0.8785637 0.6570552 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 427.9034577130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.993484 Diff= 0.566D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.280399 Diff=-0.133D+02 RMSDP= 0.523D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.192590 Diff=-0.912D+00 RMSDP= 0.247D-02. It= 4 PL= 0.432D-02 DiagD=F ESCF= -4.336963 Diff=-0.144D+00 RMSDP= 0.279D-03. It= 5 PL= 0.180D-02 DiagD=F ESCF= -4.294793 Diff= 0.422D-01 RMSDP= 0.117D-03. It= 6 PL= 0.930D-03 DiagD=F ESCF= -4.295152 Diff=-0.360D-03 RMSDP= 0.110D-03. It= 7 PL= 0.557D-04 DiagD=F ESCF= -4.295357 Diff=-0.205D-03 RMSDP= 0.645D-05. It= 8 PL= 0.416D-04 DiagD=F ESCF= -4.295260 Diff= 0.974D-04 RMSDP= 0.364D-05. It= 9 PL= 0.266D-04 DiagD=F ESCF= -4.295260 Diff=-0.286D-06 RMSDP= 0.506D-05. It= 10 PL= 0.807D-05 DiagD=F ESCF= -4.295261 Diff=-0.356D-06 RMSDP= 0.575D-06. It= 11 PL= 0.541D-05 DiagD=F ESCF= -4.295260 Diff= 0.176D-06 RMSDP= 0.397D-06. It= 12 PL= 0.374D-05 DiagD=F ESCF= -4.295260 Diff=-0.329D-08 RMSDP= 0.795D-06. It= 13 PL= 0.284D-06 DiagD=F ESCF= -4.295260 Diff=-0.797D-08 RMSDP= 0.301D-07. Energy= -0.157851002314 NIter= 14. Dipole moment= 2.099801 -0.036949 -0.695745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000907414 -0.008072083 -0.000681007 2 6 -0.000419560 0.007136401 0.000253493 3 6 -0.001797234 -0.006991556 -0.004062353 4 6 0.002817357 0.008875283 0.001626847 5 1 -0.000393456 0.001877118 0.000374971 6 1 -0.000192301 -0.002128784 -0.000222757 7 6 -0.002563759 -0.000673154 -0.007688292 8 1 -0.000806225 -0.003054975 0.002988648 9 6 0.002748826 -0.008703078 0.000547452 10 1 0.002940360 0.001103092 0.002169133 11 1 0.000666729 -0.001024716 -0.001388665 12 1 -0.001349901 0.001318993 0.000868506 13 6 -0.001292560 0.000137446 0.003635794 14 1 0.001996588 0.001185674 0.000821061 15 1 -0.000614300 0.001558723 -0.001026231 16 6 -0.002113183 0.001415978 -0.002606403 17 1 0.000333146 -0.000902811 0.001970396 18 1 -0.000253346 0.000529949 -0.000130705 19 6 -0.000766554 -0.012865577 0.010251579 20 6 -0.006468389 0.003267916 -0.016248572 21 8 0.011088625 0.007647611 -0.008369862 22 8 -0.006425091 0.003071591 0.015178090 23 8 0.003771641 0.005290959 0.001738877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016248572 RMS 0.004939959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015880228 RMS 0.003028747 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1393846E-04 0.5040784E-03 0.2765137E-01 Update second derivatives using D2CorL and points 5 6 RFO step: Lambda= 4.75115779D-04. Quartic linear search produced a step of 0.81975. Iteration 1 RMS(Cart)= 0.04112434 RMS(Int)= 0.00212671 Iteration 2 RMS(Cart)= 0.00177642 RMS(Int)= 0.00098466 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00098466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83984 -0.00050 0.00073 -0.00366 -0.00288 2.83696 R2 2.53869 0.00088 -0.00018 0.00179 0.00178 2.54048 R3 2.06564 0.00042 -0.00006 0.00110 0.00104 2.06668 R4 2.89071 0.00548 0.00193 0.00663 0.00851 2.89922 R5 2.10894 0.00164 0.00014 0.00357 0.00371 2.11265 R6 2.91021 -0.00098 -0.00065 0.00291 0.00219 2.91239 R7 2.84206 -0.00097 -0.00113 -0.00048 -0.00152 2.84054 R8 2.90360 0.00016 -0.00041 0.00186 0.00148 2.90507 R9 2.10952 0.00131 0.00025 0.00264 0.00289 2.11241 R10 2.89211 0.00537 0.00068 0.00772 0.00836 2.90047 R11 2.06673 -0.00007 -0.00003 0.00005 0.00003 2.06675 R12 2.11010 0.00297 0.00035 0.00582 0.00617 2.11627 R13 2.92265 0.00048 0.00370 -0.00525 -0.00199 2.92066 R14 2.85871 -0.00304 0.00438 -0.02092 -0.01684 2.84186 R15 2.11179 0.00340 0.00026 0.00623 0.00649 2.11828 R16 2.86467 -0.00493 0.00402 -0.02838 -0.02427 2.84040 R17 2.11446 0.00169 0.00048 0.00348 0.00396 2.11842 R18 2.10808 0.00163 0.00030 0.00336 0.00366 2.11173 R19 2.88380 0.00113 0.00003 0.00341 0.00328 2.88707 R20 2.10771 0.00205 -0.00008 0.00470 0.00462 2.11233 R21 2.11446 0.00060 0.00081 0.00005 0.00085 2.11532 R22 2.31770 -0.01514 0.00130 -0.02132 -0.02002 2.29768 R23 2.64885 -0.00626 0.00148 -0.02145 -0.01974 2.62911 R24 2.31682 -0.01588 0.00085 -0.02157 -0.02071 2.29611 R25 2.65912 -0.00844 -0.00051 -0.02465 -0.02470 2.63443 A1 1.99407 0.00029 0.00046 0.00115 0.00088 1.99495 A2 2.09215 -0.00047 0.00164 -0.00344 -0.00236 2.08979 A3 2.19572 0.00037 -0.00001 0.00330 0.00273 2.19845 A4 1.91985 -0.00250 0.00375 -0.02438 -0.02076 1.89909 A5 1.95705 -0.00002 -0.00081 0.00238 0.00161 1.95866 A6 1.85808 0.00011 -0.00190 0.01125 0.00928 1.86737 A7 1.91681 0.00125 0.00129 0.00585 0.00722 1.92403 A8 1.85607 0.00121 -0.00139 0.00723 0.00591 1.86198 A9 1.95260 -0.00010 -0.00095 -0.00262 -0.00360 1.94901 A10 1.87708 0.00089 -0.00358 0.01756 0.01383 1.89092 A11 1.96328 -0.00031 -0.00079 -0.00211 -0.00288 1.96040 A12 1.90251 -0.00306 0.00232 -0.02429 -0.02198 1.88053 A13 1.93350 0.00011 -0.00085 -0.00230 -0.00312 1.93039 A14 1.85070 0.00116 0.00121 0.00626 0.00759 1.85829 A15 1.93246 0.00124 0.00173 0.00532 0.00696 1.93942 A16 1.99147 0.00109 0.00024 0.00359 0.00284 1.99431 A17 2.20060 -0.00038 0.00106 -0.00073 -0.00053 2.20007 A18 2.08886 -0.00043 0.00149 -0.00069 -0.00006 2.08880 A19 1.89734 -0.00019 -0.00083 0.01259 0.01180 1.90914 A20 1.91265 0.00125 -0.00171 0.00425 0.00212 1.91478 A21 1.96990 0.00341 0.00226 0.00082 0.00294 1.97284 A22 1.93640 0.00082 0.00278 0.00257 0.00544 1.94184 A23 1.92548 -0.00302 -0.00205 -0.01367 -0.01572 1.90976 A24 1.82170 -0.00227 -0.00032 -0.00725 -0.00729 1.81442 A25 1.91211 -0.00074 -0.00053 0.00239 0.00143 1.91355 A26 1.91989 -0.00002 0.00110 -0.00045 0.00069 1.92058 A27 2.00405 -0.00366 -0.00414 -0.01294 -0.01725 1.98680 A28 1.93348 0.00160 0.00125 0.00582 0.00713 1.94061 A29 1.81964 -0.00162 -0.00206 -0.00173 -0.00313 1.81651 A30 1.87236 0.00458 0.00442 0.00738 0.01151 1.88387 A31 1.89340 0.00092 0.00022 0.01309 0.01336 1.90677 A32 1.91506 -0.00077 0.00134 -0.01085 -0.00954 1.90553 A33 1.92414 0.00055 0.00064 -0.00427 -0.00404 1.92010 A34 1.88145 0.00007 -0.00017 -0.00163 -0.00173 1.87972 A35 1.91032 0.00025 -0.00107 0.01499 0.01404 1.92436 A36 1.93841 -0.00098 -0.00096 -0.01058 -0.01166 1.92676 A37 1.91362 -0.00016 -0.00140 0.00731 0.00557 1.91918 A38 1.92127 -0.00048 0.00091 -0.00650 -0.00549 1.91577 A39 1.89742 0.00025 0.00026 -0.00038 -0.00009 1.89733 A40 1.93240 -0.00016 -0.00022 -0.00378 -0.00384 1.92856 A41 1.92402 0.00027 -0.00154 0.00431 0.00279 1.92682 A42 1.87450 0.00028 0.00207 -0.00114 0.00096 1.87546 A43 2.31582 0.00093 -0.00154 0.00936 0.00433 2.32015 A44 1.93659 0.00138 0.00088 0.00715 0.00589 1.94248 A45 2.02375 -0.00148 0.00285 -0.00267 -0.00330 2.02045 A46 2.32958 -0.00027 0.00454 -0.00154 -0.00232 2.32726 A47 1.93228 0.00223 0.00244 0.00844 0.00775 1.94003 A48 2.01762 -0.00128 0.00763 -0.00473 -0.00245 2.01517 A49 1.91352 0.00004 -0.00130 -0.00405 -0.00293 1.91060 D1 -0.96683 -0.00124 -0.00957 -0.03789 -0.04725 -1.01408 D2 -3.10525 -0.00104 -0.01333 -0.02963 -0.04289 3.13505 D3 2.12421 0.00272 0.02127 -0.01738 0.00399 2.12820 D4 -0.03128 0.00362 0.02092 0.04046 0.06148 0.03020 D5 -3.10002 -0.00101 -0.01397 0.00539 -0.00855 -3.10857 D6 -3.11881 -0.00057 -0.01217 0.01876 0.00668 -3.11213 D7 3.02076 0.00160 -0.02200 0.06027 0.03819 3.05895 D8 0.90176 -0.00006 -0.02383 0.04664 0.02265 0.92441 D9 -1.10042 0.00073 -0.01962 0.05071 0.03107 -1.06936 D10 -1.01369 -0.00016 -0.01825 0.03657 0.01845 -0.99525 D11 3.13961 0.00045 -0.01765 0.04072 0.02318 -3.12040 D12 1.03318 -0.00239 -0.01553 0.01749 0.00193 1.03511 D13 1.02989 -0.00151 -0.00852 -0.03888 -0.04747 0.98241 D14 -2.17947 0.00280 0.02390 -0.00627 0.01766 -2.16181 D15 -3.11958 -0.00095 -0.01258 -0.03101 -0.04366 3.11994 D16 -1.00033 0.00083 -0.02423 0.04808 0.02386 -0.97647 D17 -3.12970 -0.00067 -0.02616 0.03956 0.01358 -3.11612 D18 3.13079 0.00056 -0.02033 0.04051 0.02022 -3.13217 D19 2.99522 0.00114 -0.01996 0.06608 0.04596 3.04118 D20 -1.23663 0.00132 -0.01928 0.06558 0.04615 -1.19048 D21 0.97901 0.00099 -0.01754 0.05414 0.03669 1.01571 D22 0.06042 -0.00031 0.03524 -0.05464 -0.01945 0.04097 D23 2.18163 0.00022 0.03708 -0.04984 -0.01295 2.16869 D24 -2.03488 -0.00140 0.03562 -0.07469 -0.03910 -2.07398 D25 -1.19809 0.00237 -0.00323 0.14689 0.14375 -1.05434 D26 2.07915 -0.00549 -0.02290 0.01422 -0.00884 2.07031 D27 0.92828 0.00231 -0.00421 0.15378 0.14957 1.07784 D28 0.90963 0.00511 0.06584 0.09102 0.15668 1.06631 D29 -2.13275 -0.00389 -0.04867 0.06217 0.01357 -2.11918 D30 3.00180 0.00105 0.06144 0.08556 0.14693 -3.13446 D31 0.06835 0.00018 0.02891 -0.04575 -0.01682 0.05152 D32 2.19157 -0.00063 0.02897 -0.05150 -0.02252 2.16904 D33 -2.01299 -0.00144 0.02891 -0.06853 -0.03966 -2.05265 D34 -0.02964 0.00260 -0.01128 0.02280 0.01133 -0.01831 D35 -3.06045 -0.00398 -0.02694 -0.08643 -0.11322 3.10951 D36 0.04455 0.00361 0.04142 -0.05081 -0.00935 0.03521 D37 -3.01725 -0.00364 -0.05036 -0.07405 -0.12449 3.14145 Item Value Threshold Converged? Maximum Force 0.015880 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.236208 0.001800 NO RMS Displacement 0.041249 0.001200 NO Predicted change in Energy=-2.651840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119989 0.244996 0.139867 2 6 0 -0.017456 0.092557 1.629839 3 6 0 2.242707 -0.040821 0.392219 4 6 0 1.059364 0.196967 -0.503664 5 1 0 -1.100330 0.381492 -0.325261 6 1 0 1.210446 0.315622 -1.580339 7 6 0 0.664905 -1.245042 1.944452 8 1 0 0.824491 -1.330036 3.049643 9 6 0 2.002451 -1.341267 1.176061 10 1 0 2.858099 -1.532468 1.874505 11 1 0 3.202506 -0.096869 -0.178050 12 1 0 -1.016015 0.144353 2.129884 13 6 0 2.280171 1.091120 1.428127 14 1 0 3.090505 0.882682 2.174184 15 1 0 2.530499 2.051179 0.913945 16 6 0 0.928599 1.200754 2.131923 17 1 0 1.055876 1.116124 3.239222 18 1 0 0.459411 2.195328 1.922902 19 6 0 -0.118389 -2.433652 1.459458 20 6 0 1.836727 -2.554279 0.304068 21 8 0 -1.232416 -2.850344 1.711797 22 8 0 2.559991 -3.108793 -0.499513 23 8 0 0.604105 -3.167303 0.523843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501255 0.000000 3 C 2.393262 2.580277 0.000000 4 C 1.344363 2.392129 1.503147 0.000000 5 H 1.093639 2.253557 3.445145 2.174892 0.000000 6 H 2.175811 3.444233 2.254684 1.093679 2.630446 7 C 2.468359 1.534199 2.519729 2.868495 3.303523 8 H 3.440866 2.179102 3.276478 3.874647 4.245497 9 C 2.845115 2.518291 1.537299 2.465168 3.853456 10 H 3.877803 3.312006 2.191093 3.447040 4.916440 11 H 3.355132 3.697634 1.117838 2.187561 4.331847 12 H 2.184757 1.117966 3.697707 3.353438 2.468012 13 C 2.852421 2.513345 1.534862 2.453914 3.873723 14 H 3.853876 3.252696 2.178766 3.430250 4.905255 15 H 3.299482 3.292534 2.175198 2.758977 4.184067 16 C 2.445669 1.541171 2.508975 2.823297 3.290213 17 H 3.427465 2.188571 3.294315 3.854096 4.230183 18 H 2.705311 2.175990 3.243994 3.200252 3.282839 19 C 2.986047 2.533958 3.526955 3.487277 3.474833 20 C 3.419304 3.493051 2.547560 2.970872 4.200133 21 O 3.645489 3.184888 4.659526 4.409833 3.822540 22 O 4.340391 4.628824 3.210655 3.630420 5.060672 23 O 3.509349 3.498035 3.532312 3.547019 4.027409 6 7 8 9 10 6 H 0.000000 7 C 3.893255 0.000000 8 H 4.928882 1.119883 0.000000 9 C 3.312143 1.545547 2.213148 0.000000 10 H 4.250428 2.213054 2.357433 1.120944 0.000000 11 H 2.470803 3.501818 4.194479 2.195967 2.528347 12 H 4.330383 2.188674 2.531253 3.496853 4.229150 13 C 3.285814 2.886750 3.257347 2.461132 2.723319 14 H 4.237054 3.234737 3.285935 2.669468 2.444743 15 H 3.313028 3.925233 4.347905 3.443287 3.724583 16 C 3.826720 2.467103 2.694057 2.920393 3.355552 17 H 4.888032 2.721100 2.464381 3.345355 3.482168 18 H 4.045991 3.446568 3.719007 3.930171 4.433115 19 C 4.308673 1.503849 2.153063 2.402412 3.137496 20 C 3.489921 2.403774 3.171998 1.503075 2.133910 21 O 5.179679 2.496188 2.886527 3.609529 4.300650 22 O 3.836153 3.610801 4.332718 2.498509 2.865246 23 O 4.114121 2.391007 3.131100 2.390642 3.094748 11 12 13 14 15 11 H 0.000000 12 H 4.814630 0.000000 13 C 2.200415 3.500525 0.000000 14 H 2.550504 4.172601 1.121022 0.000000 15 H 2.501631 4.206217 1.117479 1.807538 0.000000 16 C 3.491482 2.213032 1.527774 2.185587 2.184669 17 H 4.213919 2.543167 2.186226 2.308358 2.907878 18 H 4.146412 2.534999 2.186148 2.951074 2.308285 19 C 4.378393 2.810927 4.263577 4.669680 5.237165 20 C 2.852482 4.330630 3.840454 4.108771 4.697181 21 O 5.551728 3.031474 5.287143 5.730352 6.230652 22 O 3.096425 5.503136 4.629618 4.833423 5.350144 23 O 4.083124 4.021346 4.664878 5.030724 5.576354 16 17 18 19 20 16 C 0.000000 17 H 1.117798 0.000000 18 H 1.119377 1.803649 0.000000 19 C 3.841523 4.140937 4.687865 0.000000 20 C 4.273876 4.764106 5.203498 2.274193 0.000000 21 O 4.610627 4.827232 5.325941 1.215880 3.389542 22 O 5.306419 5.838700 6.197921 3.386311 1.215047 23 O 4.665955 5.091671 5.544015 1.391264 1.394079 21 22 23 21 O 0.000000 22 O 4.397618 0.000000 23 O 2.210093 2.208205 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 0.967711 -0.640653 1.470845 2 6 0 1.049810 -1.290097 0.119827 3 6 0 1.090828 1.289178 0.060774 4 6 0 1.010519 0.702729 1.442468 5 1 0 0.882067 -1.261701 2.366953 6 1 0 0.994381 1.365774 2.312091 7 6 0 -0.106300 -0.775424 -0.747518 8 1 0 -0.005021 -1.186838 -1.784157 9 6 0 -0.104123 0.770102 -0.755278 10 1 0 -0.057562 1.169946 -1.801449 11 1 0 1.102369 2.406879 0.073944 12 1 0 1.017967 -2.405746 0.184345 13 6 0 2.352511 0.730947 -0.611785 14 1 0 2.382083 1.068888 -1.680247 15 1 0 3.255304 1.144753 -0.099449 16 6 0 2.351936 -0.795114 -0.539468 17 1 0 2.448869 -1.235485 -1.562282 18 1 0 3.221076 -1.157353 0.065827 19 6 0 -1.459333 -1.133514 -0.197394 20 6 0 -1.441231 1.140517 -0.177206 21 8 0 -2.002700 -2.195188 0.039178 22 8 0 -1.987187 2.202394 0.047938 23 8 0 -2.199550 0.005152 0.104490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3137501 0.8842755 0.6623266 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 429.1741094611 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= 10.123924 Diff= 0.579D+01 RMSDP= 0.188D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= -3.303540 Diff=-0.134D+02 RMSDP= 0.530D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -4.236238 Diff=-0.933D+00 RMSDP= 0.253D-02. It= 4 PL= 0.448D-02 DiagD=F ESCF= -4.387033 Diff=-0.151D+00 RMSDP= 0.295D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -4.343636 Diff= 0.434D-01 RMSDP= 0.131D-03. It= 6 PL= 0.989D-03 DiagD=F ESCF= -4.344069 Diff=-0.432D-03 RMSDP= 0.131D-03. It= 7 PL= 0.146D-03 DiagD=F ESCF= -4.344349 Diff=-0.281D-03 RMSDP= 0.128D-04. It= 8 PL= 0.119D-03 DiagD=F ESCF= -4.344218 Diff= 0.131D-03 RMSDP= 0.844D-05. It= 9 PL= 0.778D-04 DiagD=F ESCF= -4.344220 Diff=-0.151D-05 RMSDP= 0.158D-04. It= 10 PL= 0.676D-05 DiagD=F ESCF= -4.344223 Diff=-0.319D-05 RMSDP= 0.691D-06. It= 11 PL= 0.565D-05 DiagD=F ESCF= -4.344221 Diff= 0.199D-05 RMSDP= 0.443D-06. It= 12 PL= 0.360D-05 DiagD=F ESCF= -4.344221 Diff=-0.430D-08 RMSDP= 0.677D-06. It= 13 PL= 0.711D-06 DiagD=F ESCF= -4.344221 Diff=-0.614D-08 RMSDP= 0.643D-07. Energy= -0.159650305996 NIter= 14. Dipole moment= 2.069380 0.002094 -0.700167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370093 0.000248737 -0.001476142 2 6 0.001251736 0.002649149 0.001115950 3 6 -0.000377555 -0.000525215 -0.000226887 4 6 0.000009966 -0.000397153 0.000339156 5 1 0.000004148 0.000835818 0.000065986 6 1 -0.000083105 -0.000544500 0.000007600 7 6 0.001969998 0.004048362 0.003225973 8 1 -0.000063793 -0.000425904 0.001072163 9 6 0.003620199 0.005078933 0.001880551 10 1 0.000949745 0.001378849 0.000617787 11 1 -0.000020452 -0.000548758 -0.000211790 12 1 0.000171025 0.000557572 0.000317791 13 6 -0.001099950 -0.000303207 0.002153004 14 1 -0.000536725 0.000502904 -0.000535467 15 1 -0.000008000 0.000769407 -0.000423827 16 6 -0.001071516 -0.001462485 -0.001055412 17 1 0.000100155 -0.000644844 0.000533206 18 1 0.000181995 -0.000029843 -0.000240822 19 6 -0.001665940 0.003452456 -0.001088211 20 6 -0.000629061 0.000426911 0.001466801 21 8 -0.009708876 -0.004397269 0.003754956 22 8 0.007860499 -0.004664188 -0.008480141 23 8 -0.001224584 -0.006005733 -0.002812226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708876 RMS 0.002560451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012416030 RMS 0.002324197 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1777868E-02 0.1062248E-01 0.1673685 Update second derivatives using D2CorL and points 6 7 Trust test= 6.79D-01 RLast= 3.90D-01 DXMaxT set to 2.12D-01 RFO step: Lambda= 9.52132423D-05. Quartic linear search produced a step of -0.23670. Iteration 1 RMS(Cart)= 0.02230983 RMS(Int)= 0.00029198 Iteration 2 RMS(Cart)= 0.00029162 RMS(Int)= 0.00013205 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83696 0.00119 0.00068 0.00231 0.00303 2.83999 R2 2.54048 -0.00024 -0.00042 -0.00018 -0.00054 2.53994 R3 2.06668 0.00007 -0.00025 0.00042 0.00018 2.06685 R4 2.89922 0.00148 -0.00201 0.00762 0.00560 2.90481 R5 2.11265 0.00002 -0.00088 0.00126 0.00038 2.11303 R6 2.91239 -0.00277 -0.00052 -0.00674 -0.00726 2.90513 R7 2.84054 -0.00018 0.00036 -0.00203 -0.00166 2.83887 R8 2.90507 -0.00086 -0.00035 -0.00167 -0.00205 2.90303 R9 2.11241 0.00012 -0.00068 0.00111 0.00043 2.11284 R10 2.90047 0.00132 -0.00198 0.00624 0.00425 2.90472 R11 2.06675 -0.00008 -0.00001 -0.00028 -0.00029 2.06647 R12 2.11627 0.00108 -0.00146 0.00424 0.00278 2.11905 R13 2.92066 0.00397 0.00047 0.00812 0.00855 2.92921 R14 2.84186 0.00747 0.00399 0.01168 0.01571 2.85757 R15 2.11828 0.00087 -0.00154 0.00415 0.00261 2.12089 R16 2.84040 0.00782 0.00574 0.00946 0.01516 2.85557 R17 2.11842 -0.00084 -0.00094 -0.00038 -0.00132 2.11711 R18 2.11173 0.00085 -0.00087 0.00271 0.00184 2.11357 R19 2.88707 -0.00098 -0.00078 -0.00169 -0.00247 2.88460 R20 2.11233 0.00059 -0.00109 0.00270 0.00161 2.11394 R21 2.11532 -0.00006 -0.00020 -0.00007 -0.00027 2.11505 R22 2.29768 0.01118 0.00474 0.00266 0.00739 2.30508 R23 2.62911 0.00859 0.00467 0.00945 0.01414 2.64324 R24 2.29611 0.01242 0.00490 0.00332 0.00822 2.30433 R25 2.63443 0.00761 0.00585 0.00541 0.01122 2.64564 A1 1.99495 -0.00009 -0.00021 0.00012 -0.00002 1.99493 A2 2.08979 0.00003 0.00056 -0.00127 -0.00092 2.08887 A3 2.19845 0.00006 -0.00065 0.00111 0.00026 2.19871 A4 1.89909 0.00020 0.00491 -0.00943 -0.00453 1.89456 A5 1.95866 0.00017 -0.00038 0.00160 0.00123 1.95989 A6 1.86737 0.00015 -0.00220 0.00722 0.00503 1.87239 A7 1.92403 0.00018 -0.00171 0.00476 0.00307 1.92710 A8 1.86198 0.00021 -0.00140 0.00183 0.00038 1.86236 A9 1.94901 -0.00089 0.00085 -0.00612 -0.00522 1.94379 A10 1.89092 0.00070 -0.00327 0.00895 0.00567 1.89659 A11 1.96040 -0.00001 0.00068 -0.00228 -0.00158 1.95882 A12 1.88053 -0.00047 0.00520 -0.01174 -0.00655 1.87398 A13 1.93039 -0.00085 0.00074 -0.00449 -0.00373 1.92666 A14 1.85829 -0.00047 -0.00180 0.00398 0.00210 1.86039 A15 1.93942 0.00108 -0.00165 0.00587 0.00429 1.94371 A16 1.99431 0.00029 -0.00067 0.00098 0.00049 1.99480 A17 2.20007 -0.00016 0.00013 -0.00031 -0.00024 2.19983 A18 2.08880 -0.00013 0.00001 -0.00056 -0.00059 2.08821 A19 1.90914 0.00054 -0.00279 0.00552 0.00275 1.91190 A20 1.91478 -0.00088 -0.00050 -0.00062 -0.00114 1.91364 A21 1.97284 -0.00031 -0.00070 0.00376 0.00315 1.97599 A22 1.94184 -0.00018 -0.00129 0.00110 -0.00019 1.94165 A23 1.90976 -0.00045 0.00372 -0.01011 -0.00637 1.90339 A24 1.81442 0.00129 0.00172 0.00002 0.00166 1.81608 A25 1.91355 -0.00040 -0.00034 -0.00132 -0.00169 1.91186 A26 1.92058 -0.00104 -0.00016 -0.00737 -0.00752 1.91306 A27 1.98680 -0.00003 0.00408 -0.00778 -0.00354 1.98326 A28 1.94061 0.00029 -0.00169 0.00328 0.00158 1.94219 A29 1.81651 0.00126 0.00074 0.00154 0.00210 1.81862 A30 1.88387 0.00006 -0.00273 0.01249 0.00979 1.89366 A31 1.90677 0.00012 -0.00316 0.00769 0.00454 1.91131 A32 1.90553 -0.00024 0.00226 -0.00528 -0.00298 1.90254 A33 1.92010 0.00048 0.00096 0.00037 0.00125 1.92135 A34 1.87972 -0.00003 0.00041 -0.00154 -0.00112 1.87861 A35 1.92436 0.00011 -0.00332 0.00548 0.00215 1.92651 A36 1.92676 -0.00045 0.00276 -0.00671 -0.00388 1.92288 A37 1.91918 0.00031 -0.00132 0.00238 0.00098 1.92016 A38 1.91577 -0.00042 0.00130 -0.00506 -0.00373 1.91205 A39 1.89733 0.00008 0.00002 0.00121 0.00125 1.89858 A40 1.92856 -0.00001 0.00091 -0.00184 -0.00093 1.92763 A41 1.92682 -0.00034 -0.00066 0.00042 -0.00023 1.92659 A42 1.87546 0.00038 -0.00023 0.00289 0.00268 1.87814 A43 2.32015 0.00044 -0.00103 0.00230 0.00168 2.32183 A44 1.94248 -0.00180 -0.00139 -0.00276 -0.00398 1.93850 A45 2.02045 0.00138 0.00078 0.00069 0.00188 2.02233 A46 2.32726 -0.00029 0.00055 -0.00206 -0.00079 2.32646 A47 1.94003 -0.00166 -0.00184 -0.00156 -0.00310 1.93694 A48 2.01517 0.00197 0.00058 0.00303 0.00432 2.01950 A49 1.91060 0.00093 0.00069 0.00314 0.00348 1.91408 D1 -1.01408 0.00021 0.01119 -0.00945 0.00173 -1.01236 D2 3.13505 -0.00027 0.01015 -0.00995 0.00020 3.13525 D3 2.12820 0.00054 -0.00094 0.03940 0.03844 2.16664 D4 0.03020 -0.00055 -0.01455 0.00664 -0.00795 0.02226 D5 -3.10857 -0.00021 0.00202 -0.04107 -0.03908 3.13553 D6 -3.11213 -0.00090 -0.00158 -0.04577 -0.04736 3.12369 D7 3.05895 -0.00038 -0.00904 0.02573 0.01671 3.07566 D8 0.92441 0.00007 -0.00536 0.02119 0.01590 0.94032 D9 -1.06936 0.00009 -0.00735 0.02454 0.01721 -1.05215 D10 -0.99525 0.00016 -0.00437 0.02463 0.02023 -0.97502 D11 -3.12040 0.00025 -0.00549 0.02867 0.02316 -3.09724 D12 1.03511 0.00056 -0.00046 0.01816 0.01762 1.05273 D13 0.98241 0.00107 0.01124 -0.00610 0.00511 0.98752 D14 -2.16181 0.00076 -0.00418 0.03829 0.03408 -2.12773 D15 3.11994 0.00048 0.01034 -0.00703 0.00332 3.12326 D16 -0.97647 0.00003 -0.00565 0.02037 0.01471 -0.96176 D17 -3.11612 0.00061 -0.00321 0.02198 0.01873 -3.09739 D18 -3.13217 0.00012 -0.00479 0.02012 0.01530 -3.11687 D19 3.04118 0.00017 -0.01088 0.03738 0.02650 3.06768 D20 -1.19048 0.00007 -0.01092 0.03691 0.02604 -1.16444 D21 1.01571 -0.00018 -0.00869 0.03074 0.02208 1.03779 D22 0.04097 -0.00047 0.00460 -0.02792 -0.02330 0.01767 D23 2.16869 -0.00186 0.00306 -0.03592 -0.03286 2.13582 D24 -2.07398 -0.00044 0.00926 -0.03515 -0.02587 -2.09985 D25 -1.05434 -0.00111 -0.03403 -0.00294 -0.03707 -1.09141 D26 2.07031 0.00075 0.00209 0.01508 0.01710 2.08741 D27 1.07784 -0.00096 -0.03540 -0.00061 -0.03600 1.04184 D28 1.06631 -0.00039 -0.03709 0.03447 -0.00251 1.06380 D29 -2.11918 0.00039 -0.00321 0.01674 0.01361 -2.10557 D30 -3.13446 -0.00008 -0.03478 0.02969 -0.00510 -3.13956 D31 0.05152 -0.00006 0.00398 -0.03226 -0.02831 0.02321 D32 2.16904 -0.00040 0.00533 -0.03823 -0.03293 2.13611 D33 -2.05265 -0.00059 0.00939 -0.04558 -0.03617 -2.08882 D34 -0.01831 -0.00079 -0.00268 -0.00688 -0.00953 -0.02784 D35 3.10951 0.00071 0.02680 0.00779 0.03448 -3.13919 D36 0.03521 0.00000 0.00221 -0.00362 -0.00137 0.03384 D37 3.14145 0.00059 0.02947 -0.01801 0.01154 -3.13020 Item Value Threshold Converged? Maximum Force 0.012416 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.102567 0.001800 NO RMS Displacement 0.022311 0.001200 NO Predicted change in Energy=-5.937267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120514 0.254575 0.141646 2 6 0 -0.017623 0.101571 1.633151 3 6 0 2.240067 -0.045446 0.391514 4 6 0 1.057209 0.193662 -0.503183 5 1 0 -1.096197 0.435768 -0.318204 6 1 0 1.204160 0.276066 -1.583653 7 6 0 0.654876 -1.245895 1.941280 8 1 0 0.802723 -1.346901 3.048247 9 6 0 2.003746 -1.340426 1.183435 10 1 0 2.857780 -1.510080 1.891569 11 1 0 3.198020 -0.108610 -0.181554 12 1 0 -1.014539 0.163888 2.135724 13 6 0 2.276556 1.097048 1.419176 14 1 0 3.101587 0.912790 2.154365 15 1 0 2.502311 2.056087 0.889819 16 6 0 0.934684 1.196858 2.139948 17 1 0 1.075416 1.088907 3.244446 18 1 0 0.465853 2.196088 1.954414 19 6 0 -0.133160 -2.434299 1.437960 20 6 0 1.853734 -2.565126 0.311065 21 8 0 -1.241432 -2.870254 1.701723 22 8 0 2.590318 -3.117727 -0.488314 23 8 0 0.610684 -3.176244 0.514542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502859 0.000000 3 C 2.392653 2.580783 0.000000 4 C 1.344078 2.393255 1.502268 0.000000 5 H 1.093733 2.254506 3.444695 2.174854 0.000000 6 H 2.175289 3.445437 2.253388 1.093527 2.630306 7 C 2.468061 1.537161 2.521049 2.865240 3.316552 8 H 3.444623 2.184842 3.289070 3.879531 4.256384 9 C 2.853389 2.523397 1.536216 2.468611 3.875491 10 H 3.878979 3.306379 2.185610 3.446685 4.929844 11 H 3.353957 3.698336 1.118065 2.185837 4.330741 12 H 2.187202 1.118170 3.698452 3.355124 2.470294 13 C 2.843904 2.509984 1.537111 2.449158 3.851136 14 H 3.855673 3.264845 2.183592 3.429167 4.895155 15 H 3.268703 3.274561 2.175665 2.738138 4.127229 16 C 2.448377 1.537331 2.510850 2.829762 3.278147 17 H 3.428371 2.183080 3.283655 3.853118 4.223147 18 H 2.720189 2.173468 3.258062 3.224779 3.271624 19 C 2.985068 2.545993 3.526170 3.477240 3.499833 20 C 3.446313 3.515844 2.550395 2.984688 4.254813 21 O 3.668086 3.214678 4.670870 4.419610 3.876981 22 O 4.372400 4.654658 3.214916 3.649102 5.123149 23 O 3.527637 3.519961 3.531561 3.548439 4.080875 6 7 8 9 10 6 H 0.000000 7 C 3.878561 0.000000 8 H 4.924396 1.121355 0.000000 9 C 3.302902 1.550070 2.218113 0.000000 10 H 4.242870 2.219246 2.363851 1.122324 0.000000 11 H 2.467658 3.502488 4.207426 2.192454 2.525415 12 H 4.332318 2.193682 2.533302 3.504262 4.225711 13 C 3.292572 2.896864 3.286175 2.463996 2.712580 14 H 4.240097 3.269820 3.345147 2.687925 2.449245 15 H 3.312361 3.927044 4.373528 3.445443 3.721211 16 C 3.845215 2.466740 2.704281 2.914725 3.329791 17 H 4.897737 2.706732 2.458866 3.318317 3.429553 18 H 4.092616 3.447195 3.723268 3.932742 4.411456 19 C 4.273716 1.512162 2.156695 2.414065 3.163174 20 C 3.476244 2.415623 3.175038 1.511100 2.149239 21 O 5.164683 2.508369 2.883106 3.624938 4.323154 22 O 3.826099 3.626654 4.340344 2.509503 2.884425 23 O 4.083269 2.400787 3.130980 2.399639 3.117972 11 12 13 14 15 11 H 0.000000 12 H 4.815566 0.000000 13 C 2.205684 3.495073 0.000000 14 H 2.551289 4.183741 1.120325 0.000000 15 H 2.513516 4.183411 1.118455 1.807024 0.000000 16 C 3.495183 2.206018 1.526465 2.185491 2.181411 17 H 4.204399 2.540243 2.185044 2.307523 2.918173 18 H 4.163980 2.520768 2.184724 2.938355 2.302201 19 C 4.373604 2.830949 4.275219 4.709546 5.235431 20 C 2.843282 4.359344 3.849442 4.129261 4.702257 21 O 5.557171 3.073410 5.309949 5.777380 6.240484 22 O 3.085156 5.536204 4.636948 4.846670 5.354937 23 O 4.072989 4.052907 4.674881 5.061009 5.576412 16 17 18 19 20 16 C 0.000000 17 H 1.118649 0.000000 18 H 1.119234 1.805989 0.000000 19 C 3.849465 4.139689 4.697449 0.000000 20 C 4.282755 4.749996 5.224555 2.287959 0.000000 21 O 4.633457 4.839704 5.352242 1.219793 3.406918 22 O 5.316440 5.824448 6.222291 3.405134 1.219397 23 O 4.676638 5.085260 5.563826 1.398745 1.400015 21 22 23 21 O 0.000000 22 O 4.420387 0.000000 23 O 2.221118 2.219931 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 0.984552 -0.651662 1.465749 2 6 0 1.067836 -1.290386 0.107927 3 6 0 1.082426 1.290094 0.071191 4 6 0 1.008010 0.692084 1.447293 5 1 0 0.948037 -1.281431 2.359230 6 1 0 0.953165 1.348579 2.320109 7 6 0 -0.103757 -0.779031 -0.745740 8 1 0 -0.018929 -1.191831 -1.784892 9 6 0 -0.103923 0.771009 -0.755300 10 1 0 -0.038215 1.171883 -1.801529 11 1 0 1.081110 2.407903 0.095070 12 1 0 1.052191 -2.407100 0.162785 13 6 0 2.354889 0.745738 -0.597558 14 1 0 2.405902 1.108958 -1.656141 15 1 0 3.249432 1.145939 -0.058511 16 6 0 2.355865 -0.780227 -0.558485 17 1 0 2.432473 -1.197563 -1.593539 18 1 0 3.235427 -1.154755 0.023567 19 6 0 -1.457639 -1.142882 -0.178950 20 6 0 -1.451195 1.145065 -0.182272 21 8 0 -2.012063 -2.208440 0.033410 22 8 0 -1.997364 2.211913 0.042375 23 8 0 -2.205946 0.002854 0.110555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068173 0.8796750 0.6578816 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 428.1752081578 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= 10.014865 Diff= 0.568D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.339749 Diff=-0.134D+02 RMSDP= 0.524D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= -4.255373 Diff=-0.916D+00 RMSDP= 0.246D-02. It= 4 PL= 0.409D-02 DiagD=F ESCF= -4.399126 Diff=-0.144D+00 RMSDP= 0.272D-03. It= 5 PL= 0.171D-02 DiagD=F ESCF= -4.357040 Diff= 0.421D-01 RMSDP= 0.113D-03. It= 6 PL= 0.885D-03 DiagD=F ESCF= -4.357378 Diff=-0.338D-03 RMSDP= 0.105D-03. It= 7 PL= 0.397D-04 DiagD=F ESCF= -4.357565 Diff=-0.187D-03 RMSDP= 0.545D-05. It= 8 PL= 0.288D-04 DiagD=F ESCF= -4.357476 Diff= 0.891D-04 RMSDP= 0.279D-05. It= 9 PL= 0.153D-04 DiagD=F ESCF= -4.357476 Diff=-0.174D-06 RMSDP= 0.333D-05. It= 10 PL= 0.501D-05 DiagD=F ESCF= -4.357476 Diff=-0.162D-06 RMSDP= 0.439D-06. It= 11 PL= 0.317D-05 DiagD=F ESCF= -4.357476 Diff= 0.727D-07 RMSDP= 0.297D-06. It= 12 PL= 0.228D-05 DiagD=F ESCF= -4.357476 Diff=-0.186D-08 RMSDP= 0.585D-06. It= 13 PL= 0.275D-06 DiagD=F ESCF= -4.357476 Diff=-0.430D-08 RMSDP= 0.210D-07. Energy= -0.160137423287 NIter= 14. Dipole moment= 2.088875 -0.001030 -0.690999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333582 0.003241923 0.000242880 2 6 0.000772997 -0.001118746 -0.000282128 3 6 0.000017648 0.000215207 0.000449663 4 6 -0.000711368 -0.003324703 -0.000247751 5 1 -0.000097003 -0.000950163 -0.000052751 6 1 0.000053176 0.000972700 -0.000033853 7 6 0.000048672 0.000304000 -0.001216258 8 1 -0.000258280 -0.000262306 -0.000303470 9 6 -0.000056911 0.000389048 0.000696934 10 1 -0.000455744 0.000360413 -0.000243019 11 1 0.000059806 -0.000017910 0.000074755 12 1 0.000156835 -0.000101965 -0.000012468 13 6 0.000138801 -0.000289187 0.000639860 14 1 -0.000449379 0.000031330 -0.000482439 15 1 0.000212371 0.000318031 -0.000347651 16 6 -0.000253181 -0.000830665 -0.000153741 17 1 0.000078905 -0.000155067 0.000298791 18 1 0.000173686 0.000142322 -0.000061689 19 6 0.001673091 -0.000337131 0.000659716 20 6 -0.002369064 0.000091481 0.000808168 21 8 0.000105140 0.000218423 -0.000554954 22 8 0.000334743 -0.000060094 -0.000167998 23 8 0.000491478 0.001163059 0.000289405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324703 RMS 0.000791299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001613561 RMS 0.000439975 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2052960E-03 0.1014815E-02 0.2022989 Update second derivatives using D2CorL and points 7 8 Trust test= 8.20D-01 RLast= 1.52D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 3.07859944D-05. Quartic linear search produced a step of -0.14538. Iteration 1 RMS(Cart)= 0.01376099 RMS(Int)= 0.00021203 Iteration 2 RMS(Cart)= 0.00017517 RMS(Int)= 0.00015090 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83999 -0.00011 -0.00044 0.00112 0.00073 2.84072 R2 2.53994 -0.00034 0.00008 -0.00054 -0.00032 2.53962 R3 2.06685 -0.00005 -0.00003 -0.00008 -0.00011 2.06675 R4 2.90481 -0.00105 -0.00081 0.00015 -0.00069 2.90412 R5 2.11303 -0.00015 -0.00006 -0.00030 -0.00036 2.11268 R6 2.90513 -0.00042 0.00106 -0.00443 -0.00340 2.90174 R7 2.83887 0.00020 0.00024 -0.00019 0.00012 2.83899 R8 2.90303 -0.00077 0.00030 -0.00300 -0.00273 2.90030 R9 2.11284 0.00001 -0.00006 0.00000 -0.00006 2.11277 R10 2.90472 -0.00040 -0.00062 0.00147 0.00082 2.90554 R11 2.06647 0.00011 0.00004 0.00004 0.00008 2.06654 R12 2.11905 -0.00031 -0.00040 0.00027 -0.00013 2.11892 R13 2.92921 -0.00126 -0.00124 0.00040 -0.00092 2.92828 R14 2.85757 -0.00108 -0.00228 0.00328 0.00100 2.85857 R15 2.12089 -0.00055 -0.00038 -0.00018 -0.00056 2.12033 R16 2.85557 -0.00053 -0.00220 0.00468 0.00247 2.85803 R17 2.11711 -0.00065 0.00019 -0.00169 -0.00149 2.11561 R18 2.11357 0.00048 -0.00027 0.00123 0.00096 2.11453 R19 2.88460 -0.00024 0.00036 -0.00121 -0.00093 2.88368 R20 2.11394 0.00032 -0.00023 0.00088 0.00064 2.11458 R21 2.11505 0.00006 0.00004 -0.00015 -0.00011 2.11493 R22 2.30508 -0.00029 -0.00107 0.00263 0.00156 2.30663 R23 2.64324 -0.00134 -0.00206 0.00295 0.00089 2.64414 R24 2.30433 0.00034 -0.00120 0.00353 0.00233 2.30666 R25 2.64564 -0.00161 -0.00163 0.00199 0.00036 2.64600 A1 1.99493 -0.00014 0.00000 0.00009 -0.00022 1.99471 A2 2.08887 0.00007 0.00013 0.00078 0.00019 2.08906 A3 2.19871 0.00014 -0.00004 0.00119 0.00043 2.19914 A4 1.89456 0.00046 0.00066 0.00442 0.00509 1.89965 A5 1.95989 -0.00016 -0.00018 0.00034 0.00015 1.96004 A6 1.87239 0.00016 -0.00073 -0.00032 -0.00104 1.87135 A7 1.92710 0.00012 -0.00045 0.00029 -0.00018 1.92692 A8 1.86236 -0.00038 -0.00005 -0.00288 -0.00291 1.85945 A9 1.94379 -0.00019 0.00076 -0.00187 -0.00114 1.94265 A10 1.89659 -0.00017 -0.00082 -0.00300 -0.00382 1.89277 A11 1.95882 0.00016 0.00023 -0.00001 0.00020 1.95902 A12 1.87398 0.00064 0.00095 0.00219 0.00315 1.87714 A13 1.92666 -0.00027 0.00054 -0.00179 -0.00127 1.92540 A14 1.86039 -0.00038 -0.00031 0.00151 0.00122 1.86161 A15 1.94371 0.00001 -0.00062 0.00118 0.00055 1.94425 A16 1.99480 -0.00019 -0.00007 -0.00037 -0.00078 1.99403 A17 2.19983 0.00004 0.00003 0.00064 -0.00009 2.19974 A18 2.08821 0.00020 0.00009 0.00124 0.00056 2.08877 A19 1.91190 -0.00007 -0.00040 -0.00067 -0.00106 1.91084 A20 1.91364 -0.00001 0.00017 0.00031 0.00041 1.91404 A21 1.97599 0.00015 -0.00046 0.00366 0.00321 1.97921 A22 1.94165 0.00007 0.00003 -0.00012 -0.00007 1.94158 A23 1.90339 -0.00025 0.00093 -0.00479 -0.00388 1.89951 A24 1.81608 0.00011 -0.00024 0.00170 0.00148 1.81756 A25 1.91186 0.00026 0.00025 -0.00074 -0.00055 1.91131 A26 1.91306 -0.00002 0.00109 -0.00135 -0.00024 1.91282 A27 1.98326 -0.00024 0.00051 -0.00488 -0.00435 1.97891 A28 1.94219 -0.00007 -0.00023 0.00151 0.00130 1.94349 A29 1.81862 -0.00051 -0.00031 -0.00093 -0.00122 1.81740 A30 1.89366 0.00056 -0.00142 0.00653 0.00510 1.89876 A31 1.91131 -0.00010 -0.00066 -0.00014 -0.00077 1.91054 A32 1.90254 -0.00013 0.00043 -0.00106 -0.00061 1.90193 A33 1.92135 -0.00031 -0.00018 0.00120 0.00091 1.92226 A34 1.87861 0.00010 0.00016 -0.00020 -0.00004 1.87856 A35 1.92651 0.00014 -0.00031 -0.00026 -0.00053 1.92598 A36 1.92288 0.00030 0.00056 0.00042 0.00101 1.92388 A37 1.92016 0.00007 -0.00014 -0.00081 -0.00107 1.91909 A38 1.91205 0.00003 0.00054 -0.00101 -0.00044 1.91161 A39 1.89858 0.00024 -0.00018 0.00141 0.00125 1.89983 A40 1.92763 -0.00008 0.00013 -0.00011 0.00006 1.92769 A41 1.92659 -0.00030 0.00003 -0.00092 -0.00087 1.92572 A42 1.87814 0.00004 -0.00039 0.00150 0.00113 1.87926 A43 2.32183 0.00016 -0.00024 0.00113 0.00085 2.32268 A44 1.93850 0.00019 0.00058 -0.00118 -0.00062 1.93788 A45 2.02233 -0.00033 -0.00027 0.00055 0.00024 2.02258 A46 2.32646 -0.00041 0.00012 -0.00164 -0.00153 2.32494 A47 1.93694 0.00043 0.00045 0.00029 0.00073 1.93767 A48 2.01950 -0.00003 -0.00063 0.00125 0.00062 2.02012 A49 1.91408 -0.00022 -0.00051 0.00025 -0.00026 1.91382 D1 -1.01236 0.00093 -0.00025 0.02808 0.02781 -0.98455 D2 3.13525 0.00057 -0.00003 0.02441 0.02437 -3.12357 D3 2.16664 -0.00094 -0.00559 -0.02810 -0.03367 2.13297 D4 0.02226 -0.00129 0.00116 -0.04141 -0.04023 -0.01798 D5 3.13553 0.00058 0.00568 0.02150 0.02717 -3.12048 D6 3.12369 0.00072 0.00689 0.01889 0.02577 -3.13372 D7 3.07566 0.00013 -0.00243 0.00631 0.00387 3.07953 D8 0.94032 0.00009 -0.00231 0.00669 0.00438 0.94469 D9 -1.05215 0.00031 -0.00250 0.00987 0.00736 -1.04479 D10 -0.97502 -0.00003 -0.00294 0.01479 0.01185 -0.96317 D11 -3.09724 0.00000 -0.00337 0.01609 0.01274 -3.08450 D12 1.05273 0.00039 -0.00256 0.01831 0.01579 1.06852 D13 0.98752 0.00063 -0.00074 0.02862 0.02789 1.01541 D14 -2.12773 -0.00111 -0.00495 -0.02990 -0.03483 -2.16256 D15 3.12326 0.00027 -0.00048 0.02425 0.02377 -3.13615 D16 -0.96176 0.00001 -0.00214 0.00590 0.00377 -0.95799 D17 -3.09739 -0.00006 -0.00272 0.00537 0.00266 -3.09472 D18 -3.11687 0.00010 -0.00222 0.00910 0.00688 -3.11000 D19 3.06768 -0.00005 -0.00385 0.01529 0.01144 3.07912 D20 -1.16444 -0.00006 -0.00379 0.01436 0.01060 -1.15385 D21 1.03779 0.00003 -0.00321 0.01695 0.01371 1.05149 D22 0.01767 -0.00019 0.00339 -0.01661 -0.01323 0.00445 D23 2.13582 -0.00009 0.00478 -0.01782 -0.01305 2.12277 D24 -2.09985 -0.00015 0.00376 -0.01590 -0.01213 -2.11198 D25 -1.09141 0.00037 0.00539 0.02337 0.02875 -1.06266 D26 2.08741 -0.00037 -0.00249 0.00571 0.00320 2.09060 D27 1.04184 0.00021 0.00523 0.02153 0.02676 1.06860 D28 1.06380 0.00003 0.00036 0.01437 0.01475 1.07855 D29 -2.10557 -0.00020 -0.00198 0.00954 0.00759 -2.09798 D30 -3.13956 -0.00011 0.00074 0.01027 0.01100 -3.12855 D31 0.02321 -0.00026 0.00412 -0.02745 -0.02332 -0.00011 D32 2.13611 -0.00023 0.00479 -0.02931 -0.02452 2.11159 D33 -2.08882 -0.00002 0.00526 -0.02788 -0.02261 -2.11143 D34 -0.02784 0.00031 0.00139 0.00103 0.00239 -0.02545 D35 -3.13919 -0.00030 -0.00501 -0.01334 -0.01837 3.12562 D36 0.03384 0.00003 0.00020 -0.00416 -0.00396 0.02988 D37 -3.13020 -0.00017 -0.00168 -0.00811 -0.00979 -3.13999 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.051395 0.001800 NO RMS Displacement 0.013760 0.001200 NO Predicted change in Energy=-1.427704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119794 0.269245 0.144087 2 6 0 -0.016247 0.104644 1.634702 3 6 0 2.238023 -0.049248 0.390622 4 6 0 1.053232 0.176359 -0.505126 5 1 0 -1.099200 0.424971 -0.317045 6 1 0 1.202196 0.284090 -1.583131 7 6 0 0.652078 -1.245181 1.939754 8 1 0 0.793760 -1.350572 3.047047 9 6 0 2.004516 -1.338927 1.189202 10 1 0 2.856585 -1.500169 1.901190 11 1 0 3.195526 -0.115685 -0.182763 12 1 0 -1.011995 0.169329 2.138870 13 6 0 2.273685 1.100602 1.410732 14 1 0 3.108288 0.929282 2.136987 15 1 0 2.484390 2.058450 0.872022 16 6 0 0.940028 1.191484 2.146736 17 1 0 1.092174 1.067076 3.248332 18 1 0 0.471050 2.193814 1.979562 19 6 0 -0.134958 -2.433398 1.432854 20 6 0 1.858842 -2.566446 0.317797 21 8 0 -1.254067 -2.856596 1.674526 22 8 0 2.604837 -3.125064 -0.470478 23 8 0 0.613311 -3.175760 0.512636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503245 0.000000 3 C 2.391970 2.579371 0.000000 4 C 1.343911 2.393281 1.502330 0.000000 5 H 1.093676 2.254930 3.444232 2.174890 0.000000 6 H 2.175124 3.445469 2.253831 1.093568 2.630446 7 C 2.472588 1.536796 2.518986 2.856421 3.309006 8 H 3.447545 2.183686 3.291799 3.875149 4.248878 9 C 2.862023 2.523063 1.534773 2.464098 3.874682 10 H 3.882921 3.301456 2.183944 3.442846 4.926963 11 H 3.353559 3.696920 1.118032 2.186009 4.330706 12 H 2.187501 1.117982 3.696859 3.354985 2.470723 13 C 2.832717 2.507167 1.537548 2.452396 3.849421 14 H 3.850690 3.270327 2.182813 3.430876 4.896892 15 H 3.242363 3.263775 2.175967 2.736242 4.113909 16 C 2.446293 1.535534 2.511602 2.841772 3.288801 17 H 3.426621 2.181439 3.275005 3.857893 4.233949 18 H 2.724341 2.172791 3.267760 3.253113 3.296801 19 C 2.994233 2.548821 3.521571 3.460982 3.487432 20 C 3.462127 3.519221 2.546639 2.974759 4.254599 21 O 3.660560 3.209786 4.660935 4.390140 3.841747 22 O 4.395753 4.661853 3.215072 3.648023 5.132853 23 O 3.541375 3.523695 3.525572 3.530733 4.072632 6 7 8 9 10 6 H 0.000000 7 C 3.879693 0.000000 8 H 4.927220 1.121285 0.000000 9 C 3.311152 1.549582 2.217578 0.000000 10 H 4.249833 2.219540 2.364448 1.122029 0.000000 11 H 2.468647 3.499995 4.210119 2.190231 2.524785 12 H 4.332332 2.193086 2.528960 3.503718 4.220146 13 C 3.282986 2.900374 3.297872 2.464311 2.710043 14 H 4.229508 3.286359 3.373868 2.694695 2.453811 15 H 3.289400 3.925735 4.382967 3.445729 3.723102 16 C 3.847598 2.462335 2.700742 2.907402 3.313380 17 H 4.895733 2.693064 2.444297 3.295639 3.393919 18 H 4.107847 3.443987 3.715689 3.931469 4.398004 19 C 4.274212 1.512690 2.154216 2.415488 3.168531 20 C 3.488591 2.415111 3.171995 1.512406 2.153966 21 O 5.148735 2.510059 2.888861 3.627289 4.334597 22 O 3.850679 3.627181 4.336105 2.511017 2.885908 23 O 4.087736 2.401105 3.128436 2.401489 3.125375 11 12 13 14 15 11 H 0.000000 12 H 4.813985 0.000000 13 C 2.206439 3.491869 0.000000 14 H 2.545742 4.189781 1.119535 0.000000 15 H 2.518958 4.171138 1.118963 1.806767 0.000000 16 C 3.496073 2.203465 1.525975 2.184078 2.182104 17 H 4.194690 2.542515 2.184917 2.306251 2.927103 18 H 4.175190 2.514626 2.183615 2.928967 2.301848 19 C 4.367395 2.835813 4.276822 4.724623 5.229934 20 C 2.836109 4.363769 3.848876 4.134088 4.699802 21 O 5.546260 3.070902 5.307922 5.794556 6.227179 22 O 3.080268 5.544655 4.637334 4.846654 5.355897 23 O 4.063924 4.059049 4.674473 5.070976 5.570193 16 17 18 19 20 16 C 0.000000 17 H 1.118990 0.000000 18 H 1.119175 1.806961 0.000000 19 C 3.847726 4.129786 4.698641 0.000000 20 C 4.279168 4.730571 5.229485 2.288295 0.000000 21 O 4.628606 4.834968 5.345627 1.220617 3.408094 22 O 5.315448 5.804458 6.232673 3.406986 1.220631 23 O 4.674383 5.070996 5.568163 1.399218 1.400205 21 22 23 21 O 0.000000 22 O 4.423151 0.000000 23 O 2.222376 2.221545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000584 0.664155 1.460115 2 6 0 -1.076205 1.287266 0.094186 3 6 0 -1.072612 -1.292088 0.085544 4 6 0 -0.985915 -0.679665 1.454637 5 1 0 -0.940305 1.304119 2.344954 6 1 0 -0.953100 -1.326280 2.335944 7 6 0 0.100178 0.774241 -0.751196 8 1 0 0.017967 1.181575 -1.792637 9 6 0 0.104341 -0.775334 -0.753069 10 1 0 0.030940 -1.182835 -1.795904 11 1 0 -1.063361 -2.409539 0.120406 12 1 0 -1.067838 2.404417 0.136436 13 6 0 -2.353791 -0.762188 -0.579166 14 1 0 -2.416886 -1.148109 -1.628185 15 1 0 -3.241479 -1.152129 -0.020567 16 6 0 -2.355756 0.763778 -0.574077 17 1 0 -2.420064 1.158122 -1.619302 18 1 0 -3.242124 1.149696 -0.010185 19 6 0 1.453205 1.146697 -0.186548 20 6 0 1.455576 -1.141590 -0.180887 21 8 0 1.995807 2.216068 0.041345 22 8 0 2.009161 -2.207062 0.038781 23 8 0 2.205735 0.004660 0.108850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3060453 0.8804607 0.6582734 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 428.2004939685 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= 0.972D+00 DiagD=T ESCF= 187.997821 Diff= 0.184D+03 RMSDP= 0.188D+00. It= 2 PL= 0.105D+00 DiagD=T ESCF= 17.208496 Diff=-0.171D+03 RMSDP= 0.277D-01. It= 3 PL= 0.514D-01 DiagD=T ESCF= -1.104290 Diff=-0.183D+02 RMSDP= 0.164D-01. It= 4 PL= 0.151D-01 DiagD=F ESCF= -5.790534 Diff=-0.469D+01 RMSDP= 0.235D-02. It= 5 PL= 0.824D-02 DiagD=F ESCF= -4.310592 Diff= 0.148D+01 RMSDP= 0.118D-02. It= 6 PL= 0.619D-02 DiagD=F ESCF= -4.339389 Diff=-0.288D-01 RMSDP= 0.198D-02. It= 7 PL= 0.186D-02 DiagD=F ESCF= -4.388532 Diff=-0.491D-01 RMSDP= 0.163D-03. It= 8 PL= 0.568D-03 DiagD=F ESCF= -4.357276 Diff= 0.313D-01 RMSDP= 0.779D-04. It= 9 PL= 0.384D-03 DiagD=F ESCF= -4.357414 Diff=-0.138D-03 RMSDP= 0.925D-04. It= 10 PL= 0.701D-04 DiagD=F ESCF= -4.357538 Diff=-0.124D-03 RMSDP= 0.101D-04. It= 11 PL= 0.427D-04 DiagD=F ESCF= -4.357471 Diff= 0.668D-04 RMSDP= 0.576D-05. It= 12 PL= 0.310D-04 DiagD=F ESCF= -4.357472 Diff=-0.678D-06 RMSDP= 0.983D-05. It= 13 PL= 0.600D-05 DiagD=F ESCF= -4.357473 Diff=-0.122D-05 RMSDP= 0.771D-06. It= 14 PL= 0.296D-05 DiagD=F ESCF= -4.357472 Diff= 0.759D-06 RMSDP= 0.376D-06. It= 15 PL= 0.171D-05 DiagD=F ESCF= -4.357472 Diff=-0.314D-08 RMSDP= 0.457D-06. It= 16 PL= 0.423D-06 DiagD=F ESCF= -4.357472 Diff=-0.296D-08 RMSDP= 0.572D-07. Energy= -0.160137297798 NIter= 17. Dipole moment= -2.087690 -0.006591 -0.696265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608929 -0.003587090 -0.000004906 2 6 -0.000041777 -0.000404597 -0.000543755 3 6 0.000107309 -0.000254596 -0.000096258 4 6 0.000232582 0.003675314 0.000354071 5 1 0.000096080 0.000928409 0.000150833 6 1 -0.000144976 -0.000965772 -0.000177011 7 6 -0.000249508 -0.000930427 -0.000538230 8 1 -0.000084803 -0.000104866 -0.000070160 9 6 -0.000626214 -0.001000501 0.000225896 10 1 -0.000483415 -0.000076949 -0.000300763 11 1 0.000130099 0.000204769 0.000002522 12 1 -0.000130070 -0.000217826 -0.000067776 13 6 0.000430001 -0.000305047 -0.000149079 14 1 -0.000032858 -0.000042190 -0.000181063 15 1 0.000083367 0.000060282 -0.000213228 16 6 0.000301640 0.000283317 0.000153854 17 1 0.000072459 0.000059165 0.000191034 18 1 0.000111372 0.000209631 0.000059099 19 6 -0.000293507 0.000738748 -0.001391795 20 6 -0.000436510 -0.001328153 0.000544374 21 8 0.002365783 0.000322295 -0.000206469 22 8 -0.001648440 0.001338913 0.001375794 23 8 0.000850314 0.001397171 0.000883016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675314 RMS 0.000881425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002508677 RMS 0.000613468 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2859877E-03 0.8226508E-03 0.3476416 Update second derivatives using D2CorL and points 8 9 Trust test=-8.79D-04 RLast= 1.18D-01 DXMaxT set to 1.50D-01 RFO step: Lambda= 5.96354695D-06. Quartic linear search produced a step of -0.50013. Iteration 1 RMS(Cart)= 0.00405659 RMS(Int)= 0.00005200 Iteration 2 RMS(Cart)= 0.00003411 RMS(Int)= 0.00004189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84072 -0.00038 -0.00037 -0.00075 -0.00113 2.83959 R2 2.53962 0.00000 0.00016 -0.00035 -0.00023 2.53939 R3 2.06675 -0.00002 0.00005 -0.00008 -0.00003 2.06672 R4 2.90412 -0.00066 0.00034 -0.00311 -0.00275 2.90137 R5 2.11268 0.00007 0.00018 -0.00020 -0.00002 2.11266 R6 2.90174 0.00107 0.00170 0.00089 0.00259 2.90433 R7 2.83899 0.00025 -0.00006 0.00095 0.00088 2.83987 R8 2.90030 0.00052 0.00136 -0.00011 0.00126 2.90156 R9 2.11277 0.00010 0.00003 0.00007 0.00010 2.11287 R10 2.90554 -0.00063 -0.00041 -0.00167 -0.00208 2.90347 R11 2.06654 0.00006 -0.00004 0.00021 0.00018 2.06672 R12 2.11892 -0.00007 0.00007 -0.00047 -0.00040 2.11852 R13 2.92828 -0.00105 0.00046 -0.00304 -0.00256 2.92572 R14 2.85857 -0.00165 -0.00050 -0.00292 -0.00342 2.85515 R15 2.12033 -0.00055 0.00028 -0.00134 -0.00106 2.11927 R16 2.85803 -0.00147 -0.00123 -0.00151 -0.00274 2.85529 R17 2.11561 -0.00014 0.00075 -0.00125 -0.00050 2.11511 R18 2.11453 0.00017 -0.00048 0.00085 0.00037 2.11490 R19 2.88368 0.00026 0.00046 -0.00010 0.00038 2.88406 R20 2.11458 0.00019 -0.00032 0.00064 0.00032 2.11491 R21 2.11493 0.00013 0.00006 0.00014 0.00020 2.11513 R22 2.30663 -0.00232 -0.00078 -0.00046 -0.00124 2.30540 R23 2.64414 -0.00192 -0.00045 -0.00273 -0.00318 2.64095 R24 2.30666 -0.00251 -0.00117 -0.00003 -0.00120 2.30546 R25 2.64600 -0.00231 -0.00018 -0.00341 -0.00358 2.64242 A1 1.99471 0.00000 0.00011 -0.00058 -0.00038 1.99433 A2 2.08906 -0.00004 -0.00009 0.00000 0.00010 2.08916 A3 2.19914 0.00009 -0.00022 0.00056 0.00054 2.19968 A4 1.89965 -0.00008 -0.00255 -0.00007 -0.00262 1.89703 A5 1.96004 -0.00009 -0.00007 -0.00031 -0.00038 1.95965 A6 1.87135 0.00020 0.00052 0.00244 0.00297 1.87432 A7 1.92692 -0.00042 0.00009 -0.00146 -0.00137 1.92555 A8 1.85945 -0.00015 0.00146 -0.00140 0.00005 1.85950 A9 1.94265 0.00054 0.00057 0.00083 0.00139 1.94405 A10 1.89277 0.00003 0.00191 0.00136 0.00326 1.89603 A11 1.95902 0.00001 -0.00010 0.00075 0.00064 1.95966 A12 1.87714 0.00003 -0.00158 -0.00051 -0.00209 1.87505 A13 1.92540 0.00056 0.00063 0.00044 0.00107 1.92647 A14 1.86161 -0.00002 -0.00061 -0.00111 -0.00172 1.85989 A15 1.94425 -0.00061 -0.00027 -0.00097 -0.00125 1.94300 A16 1.99403 -0.00006 0.00039 -0.00022 0.00027 1.99429 A17 2.19974 0.00004 0.00004 -0.00023 0.00002 2.19976 A18 2.08877 0.00010 -0.00028 0.00041 0.00034 2.08911 A19 1.91084 0.00018 0.00053 0.00056 0.00108 1.91192 A20 1.91404 0.00015 -0.00020 -0.00074 -0.00091 1.91313 A21 1.97921 -0.00021 -0.00161 0.00075 -0.00086 1.97835 A22 1.94158 -0.00007 0.00004 0.00065 0.00068 1.94226 A23 1.89951 0.00034 0.00194 -0.00161 0.00034 1.89985 A24 1.81756 -0.00041 -0.00074 0.00037 -0.00039 1.81717 A25 1.91131 0.00016 0.00027 0.00144 0.00173 1.91304 A26 1.91282 0.00004 0.00012 -0.00011 0.00000 1.91282 A27 1.97891 0.00039 0.00218 -0.00125 0.00092 1.97983 A28 1.94349 -0.00004 -0.00065 -0.00051 -0.00116 1.94233 A29 1.81740 -0.00028 0.00061 -0.00128 -0.00067 1.81672 A30 1.89876 -0.00029 -0.00255 0.00165 -0.00090 1.89786 A31 1.91054 -0.00003 0.00038 -0.00088 -0.00051 1.91003 A32 1.90193 -0.00017 0.00031 -0.00079 -0.00049 1.90144 A33 1.92226 -0.00019 -0.00045 -0.00132 -0.00172 1.92053 A34 1.87856 0.00006 0.00002 0.00048 0.00050 1.87906 A35 1.92598 0.00006 0.00026 0.00049 0.00074 1.92672 A36 1.92388 0.00028 -0.00050 0.00204 0.00152 1.92540 A37 1.91909 -0.00005 0.00054 0.00063 0.00121 1.92030 A38 1.91161 0.00006 0.00022 -0.00039 -0.00019 1.91143 A39 1.89983 0.00030 -0.00063 0.00169 0.00106 1.90088 A40 1.92769 -0.00002 -0.00003 -0.00056 -0.00061 1.92708 A41 1.92572 -0.00015 0.00043 -0.00123 -0.00081 1.92492 A42 1.87926 -0.00013 -0.00056 -0.00011 -0.00068 1.87858 A43 2.32268 0.00003 -0.00042 0.00068 0.00027 2.32295 A44 1.93788 0.00047 0.00031 0.00063 0.00094 1.93882 A45 2.02258 -0.00051 -0.00012 -0.00134 -0.00145 2.02113 A46 2.32494 -0.00021 0.00076 -0.00098 -0.00023 2.32471 A47 1.93767 0.00041 -0.00037 0.00137 0.00100 1.93867 A48 2.02012 -0.00019 -0.00031 -0.00025 -0.00057 2.01955 A49 1.91382 -0.00019 0.00013 -0.00112 -0.00099 1.91283 D1 -0.98455 -0.00097 -0.01391 -0.00026 -0.01416 -0.99871 D2 -3.12357 -0.00033 -0.01219 0.00185 -0.01033 -3.13390 D3 2.13297 0.00088 0.01684 -0.00132 0.01551 2.14848 D4 -0.01798 0.00123 0.02012 -0.00261 0.01751 -0.00047 D5 -3.12048 -0.00095 -0.01359 -0.00179 -0.01537 -3.13585 D6 -3.13372 -0.00076 -0.01289 -0.00145 -0.01435 3.13511 D7 3.07953 0.00039 -0.00194 0.00797 0.00604 3.08557 D8 0.94469 0.00027 -0.00219 0.00727 0.00508 0.94977 D9 -1.04479 -0.00005 -0.00368 0.00658 0.00290 -1.04189 D10 -0.96317 0.00008 -0.00593 0.00733 0.00140 -0.96177 D11 -3.08450 0.00010 -0.00637 0.00788 0.00151 -3.08300 D12 1.06852 0.00002 -0.00790 0.00774 -0.00015 1.06836 D13 1.01541 -0.00128 -0.01395 -0.00153 -0.01549 0.99992 D14 -2.16256 0.00076 0.01742 -0.00231 0.01511 -2.14745 D15 -3.13615 -0.00054 -0.01189 0.00045 -0.01144 3.13559 D16 -0.95799 0.00033 -0.00188 0.00759 0.00571 -0.95229 D17 -3.09472 0.00025 -0.00133 0.00736 0.00603 -3.08869 D18 -3.11000 -0.00006 -0.00344 0.00548 0.00204 -3.10796 D19 3.07912 0.00013 -0.00572 0.00667 0.00096 3.08008 D20 -1.15385 0.00008 -0.00530 0.00629 0.00098 -1.15287 D21 1.05149 0.00009 -0.00686 0.00591 -0.00094 1.05055 D22 0.00445 0.00003 0.00661 -0.00942 -0.00280 0.00164 D23 2.12277 0.00016 0.00653 -0.00893 -0.00240 2.12038 D24 -2.11198 -0.00025 0.00607 -0.01006 -0.00400 -2.11598 D25 -1.06266 -0.00046 -0.01438 0.00462 -0.00976 -1.07242 D26 2.09060 0.00055 -0.00160 0.00750 0.00591 2.09652 D27 1.06860 -0.00013 -0.01338 0.00468 -0.00870 1.05990 D28 1.07855 -0.00025 -0.00738 -0.00069 -0.00808 1.07048 D29 -2.09798 0.00036 -0.00380 0.00454 0.00074 -2.09724 D30 -3.12855 -0.00003 -0.00550 -0.00042 -0.00592 -3.13447 D31 -0.00011 0.00004 0.01166 -0.01050 0.00116 0.00105 D32 2.11159 0.00007 0.01227 -0.01094 0.00133 2.11291 D33 -2.11143 0.00016 0.01131 -0.00886 0.00245 -2.10898 D34 -0.02545 -0.00040 -0.00120 -0.00499 -0.00618 -0.03163 D35 3.12562 0.00041 0.00919 -0.00267 0.00652 3.13214 D36 0.02988 -0.00013 0.00198 -0.00008 0.00189 0.03177 D37 -3.13999 0.00035 0.00490 0.00413 0.00903 -3.13096 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.014646 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-9.611006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122388 0.262939 0.144095 2 6 0 -0.016615 0.103423 1.634504 3 6 0 2.236992 -0.048280 0.389871 4 6 0 1.051809 0.183574 -0.504541 5 1 0 -1.100574 0.432721 -0.314625 6 1 0 1.197979 0.277116 -1.584346 7 6 0 0.650389 -1.245552 1.938877 8 1 0 0.789781 -1.353699 3.045981 9 6 0 2.002664 -1.337281 1.190586 10 1 0 2.852933 -1.496555 1.904286 11 1 0 3.194385 -0.114894 -0.183780 12 1 0 -1.012094 0.167089 2.139305 13 6 0 2.275524 1.100093 1.409883 14 1 0 3.110181 0.926271 2.135072 15 1 0 2.487810 2.057729 0.871012 16 6 0 0.941674 1.190689 2.145989 17 1 0 1.094543 1.066209 3.247650 18 1 0 0.473994 2.193901 1.979774 19 6 0 -0.134833 -2.430772 1.427565 20 6 0 1.860408 -2.566162 0.323058 21 8 0 -1.251011 -2.858809 1.670963 22 8 0 2.606055 -3.121682 -0.466752 23 8 0 0.616654 -3.175769 0.514688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502648 0.000000 3 C 2.392475 2.578927 0.000000 4 C 1.343789 2.392377 1.502793 0.000000 5 H 1.093662 2.254442 3.444855 2.175063 0.000000 6 H 2.175105 3.444764 2.254543 1.093661 2.630542 7 C 2.468597 1.535340 2.519958 2.858991 3.310701 8 H 3.444781 2.183059 3.294459 3.877896 4.249519 9 C 2.858618 2.519955 1.535440 2.467910 3.876681 10 H 3.878999 3.296516 2.184110 3.445189 4.927057 11 H 3.354287 3.696530 1.118085 2.186916 4.331706 12 H 2.186693 1.117970 3.696412 3.354086 2.469851 13 C 2.837786 2.509523 1.536448 2.450001 3.849332 14 H 3.854025 3.271773 2.181270 3.428710 4.896435 15 H 3.250048 3.267166 2.174783 2.732526 4.113743 16 C 2.449598 1.536907 2.509352 2.837556 3.286323 17 H 3.429025 2.182629 3.273251 3.854842 4.231979 18 H 2.730202 2.174858 3.265476 3.247631 3.293219 19 C 2.983879 2.545376 3.518327 3.460630 3.488191 20 C 3.459382 3.517071 2.546764 2.983253 4.262318 21 O 3.653824 3.209342 4.659016 4.392254 3.846994 22 O 4.390125 4.657786 3.211823 3.652646 5.137706 23 O 3.536699 3.522515 3.524523 3.537425 4.081401 6 7 8 9 10 6 H 0.000000 7 C 3.877044 0.000000 8 H 4.926065 1.121074 0.000000 9 C 3.309689 1.548225 2.216720 0.000000 10 H 4.249157 2.217070 2.362302 1.121470 0.000000 11 H 2.469999 3.500853 4.212851 2.191646 2.526974 12 H 4.331525 2.190793 2.526185 3.500280 4.214425 13 C 3.286914 2.902232 3.302324 2.462385 2.705627 14 H 4.232256 3.287231 3.378206 2.691156 2.447351 15 H 3.295911 3.927864 4.387668 3.444356 3.719395 16 C 3.849118 2.462319 2.703140 2.903296 3.306450 17 H 4.897096 2.693399 2.447347 3.291346 3.385900 18 H 4.111104 3.444216 3.717793 3.927963 4.391413 19 C 4.263878 1.510880 2.152734 2.412628 3.166508 20 C 3.487296 2.412266 3.167115 1.510956 2.151615 21 O 5.140877 2.507926 2.884590 3.623838 4.330419 22 O 3.844934 3.623747 4.331733 2.508971 2.885102 23 O 4.082438 2.398998 3.123677 2.399562 3.122770 11 12 13 14 15 11 H 0.000000 12 H 4.813595 0.000000 13 C 2.204600 3.494422 0.000000 14 H 2.543263 4.191602 1.119270 0.000000 15 H 2.516371 4.175214 1.119157 1.807039 0.000000 16 C 3.493863 2.205677 1.526177 2.184596 2.183543 17 H 4.192737 2.544556 2.184777 2.306557 2.927919 18 H 4.172772 2.518307 2.183278 2.929247 2.302900 19 C 4.363876 2.832850 4.275178 4.722332 5.228254 20 C 2.836388 4.361271 3.846419 4.128247 4.698324 21 O 5.543526 3.071235 5.308250 5.793291 6.228245 22 O 3.076846 5.540627 4.631889 4.838343 5.350690 23 O 4.062206 4.057943 4.672925 5.066563 5.569353 16 17 18 19 20 16 C 0.000000 17 H 1.119160 0.000000 18 H 1.119279 1.806731 0.000000 19 C 3.845774 4.129522 4.697148 0.000000 20 C 4.275638 4.725876 5.227337 2.284569 0.000000 21 O 4.629465 4.836665 5.347979 1.219963 3.403442 22 O 5.309720 5.798265 6.227888 3.402684 1.219996 23 O 4.672552 5.068712 5.567781 1.397533 1.398309 21 22 23 21 O 0.000000 22 O 4.417678 0.000000 23 O 2.219370 2.218979 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 -0.993572 0.670163 1.458569 2 6 0 -1.072948 1.289253 0.091683 3 6 0 -1.074699 -1.289672 0.088749 4 6 0 -0.994146 -0.673625 1.457101 5 1 0 -0.947186 1.312519 2.342494 6 1 0 -0.948076 -1.318021 2.339555 7 6 0 0.102657 0.774092 -0.750832 8 1 0 0.024575 1.181467 -1.792348 9 6 0 0.102504 -0.774133 -0.751482 10 1 0 0.027188 -1.180833 -1.793891 11 1 0 -1.066707 -2.407114 0.125803 12 1 0 -1.062271 2.406476 0.131120 13 6 0 -2.353808 -0.761888 -0.579082 14 1 0 -2.414279 -1.150261 -1.627068 15 1 0 -3.242295 -1.151163 -0.020899 16 6 0 -2.353478 0.764287 -0.576702 17 1 0 -2.416780 1.156292 -1.623050 18 1 0 -3.240821 1.151730 -0.015190 19 6 0 1.453334 1.142212 -0.182575 20 6 0 1.453217 -1.142357 -0.183174 21 8 0 2.001267 2.209253 0.039918 22 8 0 2.002539 -2.208425 0.040736 23 8 0 2.205230 0.000288 0.106839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077491 0.8809595 0.6590272 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 428.3952673789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.890478 Diff= 0.555D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.357197 Diff=-0.132D+02 RMSDP= 0.519D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -4.260260 Diff=-0.903D+00 RMSDP= 0.243D-02. It= 4 PL= 0.404D-02 DiagD=F ESCF= -4.400605 Diff=-0.140D+00 RMSDP= 0.267D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= -4.359581 Diff= 0.410D-01 RMSDP= 0.110D-03. It= 6 PL= 0.861D-03 DiagD=F ESCF= -4.359903 Diff=-0.321D-03 RMSDP= 0.101D-03. It= 7 PL= 0.393D-04 DiagD=F ESCF= -4.360079 Diff=-0.176D-03 RMSDP= 0.483D-05. It= 8 PL= 0.214D-04 DiagD=F ESCF= -4.359995 Diff= 0.842D-04 RMSDP= 0.222D-05. It= 9 PL= 0.114D-04 DiagD=F ESCF= -4.359995 Diff=-0.114D-06 RMSDP= 0.213D-05. It= 10 PL= 0.256D-05 DiagD=F ESCF= -4.359995 Diff=-0.714D-07 RMSDP= 0.271D-06. It= 11 PL= 0.102D-05 DiagD=F ESCF= -4.359995 Diff= 0.291D-07 RMSDP= 0.173D-06. It= 12 PL= 0.818D-06 DiagD=F ESCF= -4.359995 Diff=-0.620D-09 RMSDP= 0.298D-06. It= 13 PL= 0.315D-06 DiagD=F ESCF= -4.359995 Diff=-0.116D-08 RMSDP= 0.214D-07. Energy= -0.160229995705 NIter= 14. Dipole moment= -2.086167 -0.002435 -0.694236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152573 -0.000011575 0.000079789 2 6 -0.000062561 0.000275024 0.000028170 3 6 -0.000005926 -0.000098826 -0.000392874 4 6 0.000239133 0.000077722 -0.000061396 5 1 -0.000001108 -0.000012411 0.000023433 6 1 0.000017590 -0.000001715 0.000018144 7 6 -0.000081244 0.000012594 0.000017456 8 1 -0.000063940 -0.000139471 0.000159177 9 6 0.000332305 -0.000317255 0.000082168 10 1 -0.000006971 0.000032146 -0.000069457 11 1 0.000008994 -0.000032785 -0.000077029 12 1 -0.000112832 0.000095511 0.000023902 13 6 0.000091435 0.000086240 0.000157807 14 1 0.000058953 0.000088887 0.000033411 15 1 -0.000023169 0.000058010 -0.000003675 16 6 -0.000164237 0.000195478 -0.000033824 17 1 -0.000020731 -0.000030800 0.000055106 18 1 0.000014270 0.000015769 -0.000002440 19 6 -0.000627455 -0.000253151 0.000451738 20 6 0.000266791 -0.000495740 -0.000611407 21 8 0.000231921 0.000134736 -0.000066371 22 8 -0.000153831 0.000348260 0.000381315 23 8 0.000215183 -0.000026648 -0.000193143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627455 RMS 0.000193508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499458 RMS 0.000127210 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6 1 0.2406397E-03 0.4162722E-02 0.5780827E-01 5 1 -0.6212875E-04 0.1987779E-02 0.3125535E-01 4 1 -0.3640709E-05 0.5885448E-03 0.6185952E-02 3 1 0.5632704E-05 0.9133388E-04 0.6167157E-01 2 1 0.5907998E-05 0.2075484E-03 0.2846564E-01 Update second derivatives using D2CorL and points 5 6 7 9 8 10 Trust test= 9.63D-01 RLast= 8.51D-02 DXMaxT set to 2.12D-01 RFO step: Lambda= 6.12595650D-07. Quartic linear search produced a step of -0.03404. Iteration 1 RMS(Cart)= 0.00162249 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83959 0.00001 0.00001 -0.00003 -0.00001 2.83958 R2 2.53939 0.00022 0.00002 0.00035 0.00036 2.53976 R3 2.06672 -0.00001 0.00000 -0.00004 -0.00004 2.06668 R4 2.90137 0.00046 0.00012 0.00088 0.00100 2.90237 R5 2.11266 0.00012 0.00001 0.00023 0.00024 2.11290 R6 2.90433 0.00006 0.00003 0.00024 0.00027 2.90460 R7 2.83987 -0.00008 -0.00003 -0.00009 -0.00013 2.83974 R8 2.90156 0.00029 0.00005 0.00083 0.00088 2.90244 R9 2.11287 0.00005 0.00000 0.00011 0.00011 2.11298 R10 2.90347 0.00040 0.00004 0.00085 0.00089 2.90436 R11 2.06672 -0.00002 -0.00001 -0.00002 -0.00003 2.06669 R12 2.11852 0.00016 0.00002 0.00034 0.00036 2.11888 R13 2.92572 0.00042 0.00012 0.00082 0.00094 2.92666 R14 2.85515 0.00021 0.00008 0.00042 0.00050 2.85565 R15 2.11927 -0.00005 0.00005 -0.00030 -0.00024 2.11903 R16 2.85529 0.00009 0.00001 0.00015 0.00016 2.85546 R17 2.11511 0.00005 0.00007 -0.00010 -0.00003 2.11509 R18 2.11490 0.00005 -0.00005 0.00025 0.00020 2.11511 R19 2.88406 0.00019 0.00002 0.00053 0.00055 2.88461 R20 2.11491 0.00005 -0.00003 0.00023 0.00020 2.11510 R21 2.11513 0.00001 0.00000 0.00001 0.00000 2.11514 R22 2.30540 -0.00027 -0.00001 -0.00031 -0.00032 2.30508 R23 2.64095 0.00046 0.00008 0.00088 0.00096 2.64192 R24 2.30546 -0.00050 -0.00004 -0.00048 -0.00052 2.30494 R25 2.64242 0.00008 0.00011 -0.00022 -0.00011 2.64232 A1 1.99433 0.00006 0.00002 0.00012 0.00015 1.99447 A2 2.08916 -0.00005 -0.00001 -0.00020 -0.00020 2.08895 A3 2.19968 -0.00001 -0.00003 0.00009 0.00006 2.19975 A4 1.89703 -0.00007 -0.00008 -0.00043 -0.00052 1.89652 A5 1.95965 -0.00005 0.00001 -0.00033 -0.00032 1.95933 A6 1.87432 -0.00009 -0.00007 0.00004 -0.00002 1.87430 A7 1.92555 0.00010 0.00005 0.00063 0.00068 1.92623 A8 1.85950 0.00013 0.00010 0.00044 0.00054 1.86005 A9 1.94405 -0.00002 -0.00001 -0.00033 -0.00034 1.94370 A10 1.89603 0.00003 0.00002 0.00041 0.00043 1.89646 A11 1.95966 -0.00004 -0.00003 -0.00031 -0.00034 1.95933 A12 1.87505 -0.00015 -0.00004 -0.00077 -0.00081 1.87425 A13 1.92647 -0.00001 0.00001 -0.00003 -0.00002 1.92645 A14 1.85989 0.00007 0.00002 0.00023 0.00025 1.86013 A15 1.94300 0.00009 0.00002 0.00048 0.00050 1.94350 A16 1.99429 0.00004 0.00002 0.00013 0.00015 1.99445 A17 2.19976 0.00000 0.00000 -0.00004 -0.00004 2.19973 A18 2.08911 -0.00004 -0.00003 -0.00009 -0.00012 2.08899 A19 1.91192 0.00002 0.00000 0.00048 0.00048 1.91240 A20 1.91313 -0.00002 0.00002 -0.00022 -0.00020 1.91293 A21 1.97835 0.00014 -0.00008 0.00083 0.00075 1.97910 A22 1.94226 0.00007 -0.00002 0.00057 0.00055 1.94281 A23 1.89985 -0.00015 0.00012 -0.00150 -0.00138 1.89847 A24 1.81717 -0.00006 -0.00004 -0.00018 -0.00022 1.81695 A25 1.91304 -0.00006 -0.00004 0.00006 0.00002 1.91306 A26 1.91282 -0.00003 0.00001 -0.00035 -0.00034 1.91248 A27 1.97983 -0.00005 0.00012 -0.00077 -0.00065 1.97918 A28 1.94233 0.00007 0.00000 0.00038 0.00037 1.94270 A29 1.81672 0.00012 0.00006 0.00026 0.00033 1.81705 A30 1.89786 -0.00004 -0.00014 0.00047 0.00033 1.89819 A31 1.91003 0.00008 0.00004 0.00080 0.00084 1.91087 A32 1.90144 0.00000 0.00004 -0.00034 -0.00030 1.90114 A33 1.92053 0.00004 0.00003 -0.00016 -0.00013 1.92040 A34 1.87906 -0.00004 -0.00002 -0.00029 -0.00030 1.87876 A35 1.92672 -0.00001 -0.00001 0.00050 0.00049 1.92721 A36 1.92540 -0.00007 -0.00009 -0.00051 -0.00060 1.92481 A37 1.92030 0.00001 0.00000 0.00018 0.00018 1.92048 A38 1.91143 -0.00005 0.00002 -0.00040 -0.00038 1.91104 A39 1.90088 0.00004 -0.00008 0.00038 0.00030 1.90118 A40 1.92708 0.00002 0.00002 0.00000 0.00002 1.92710 A41 1.92492 -0.00001 0.00006 -0.00027 -0.00021 1.92471 A42 1.87858 0.00001 -0.00002 0.00011 0.00009 1.87867 A43 2.32295 0.00003 -0.00004 0.00010 0.00006 2.32301 A44 1.93882 -0.00012 -0.00001 -0.00029 -0.00030 1.93853 A45 2.02113 0.00009 0.00004 0.00022 0.00026 2.02139 A46 2.32471 -0.00019 0.00006 -0.00094 -0.00088 2.32383 A47 1.93867 -0.00008 -0.00006 -0.00016 -0.00022 1.93845 A48 2.01955 0.00027 0.00000 0.00109 0.00109 2.02064 A49 1.91283 0.00015 0.00004 0.00042 0.00046 1.91329 D1 -0.99871 -0.00001 -0.00046 -0.00023 -0.00070 -0.99941 D2 -3.13390 -0.00006 -0.00048 -0.00050 -0.00098 -3.13488 D3 2.14848 0.00000 0.00062 -0.00184 -0.00122 2.14726 D4 -0.00047 0.00004 0.00077 -0.00035 0.00043 -0.00004 D5 -3.13585 0.00004 -0.00040 0.00102 0.00062 -3.13523 D6 3.13511 0.00002 -0.00039 0.00138 0.00099 3.13610 D7 3.08557 0.00005 -0.00034 0.00248 0.00214 3.08771 D8 0.94977 -0.00004 -0.00032 0.00159 0.00127 0.95104 D9 -1.04189 0.00000 -0.00035 0.00218 0.00183 -1.04006 D10 -0.96177 -0.00003 -0.00045 0.00142 0.00097 -0.96080 D11 -3.08300 -0.00002 -0.00048 0.00157 0.00108 -3.08191 D12 1.06836 -0.00008 -0.00053 0.00116 0.00063 1.06900 D13 0.99992 0.00004 -0.00042 -0.00018 -0.00060 0.99932 D14 -2.14745 0.00004 0.00067 -0.00145 -0.00078 -2.14823 D15 3.13559 0.00003 -0.00042 -0.00013 -0.00055 3.13504 D16 -0.95229 0.00002 -0.00032 0.00178 0.00146 -0.95082 D17 -3.08869 -0.00001 -0.00030 0.00151 0.00121 -3.08748 D18 -3.10796 0.00005 -0.00030 0.00191 0.00161 -3.10635 D19 3.08008 0.00003 -0.00042 0.00261 0.00219 3.08227 D20 -1.15287 0.00004 -0.00039 0.00252 0.00213 -1.15074 D21 1.05055 0.00003 -0.00043 0.00240 0.00196 1.05251 D22 0.00164 -0.00002 0.00055 -0.00229 -0.00175 -0.00011 D23 2.12038 -0.00006 0.00053 -0.00245 -0.00192 2.11845 D24 -2.11598 -0.00008 0.00055 -0.00313 -0.00258 -2.11856 D25 -1.07242 0.00001 -0.00065 0.00145 0.00081 -1.07161 D26 2.09652 -0.00011 -0.00031 -0.00003 -0.00034 2.09617 D27 1.05990 0.00002 -0.00061 0.00154 0.00093 1.06083 D28 1.07048 0.00001 -0.00023 0.00226 0.00203 1.07251 D29 -2.09724 -0.00007 -0.00028 0.00166 0.00137 -2.09587 D30 -3.13447 0.00000 -0.00017 0.00209 0.00192 -3.13255 D31 0.00105 0.00004 0.00075 -0.00207 -0.00131 -0.00026 D32 2.11291 -0.00001 0.00079 -0.00245 -0.00166 2.11125 D33 -2.10898 -0.00007 0.00069 -0.00328 -0.00260 -2.11158 D34 -0.03163 0.00006 0.00013 0.00103 0.00116 -0.03047 D35 3.13214 -0.00003 0.00040 -0.00017 0.00023 3.13237 D36 0.03177 0.00002 0.00007 -0.00160 -0.00153 0.03024 D37 -3.13096 -0.00006 0.00003 -0.00212 -0.00210 -3.13306 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.005486 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-2.657917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122640 0.263318 0.144815 2 6 0 -0.016703 0.103977 1.635224 3 6 0 2.236936 -0.048861 0.389609 4 6 0 1.051536 0.183664 -0.504226 5 1 0 -1.100993 0.432722 -0.313638 6 1 0 1.197454 0.277606 -1.584013 7 6 0 0.649465 -1.246140 1.939030 8 1 0 0.787451 -1.356199 3.046315 9 6 0 2.002582 -1.337849 1.191232 10 1 0 2.852744 -1.496188 1.905067 11 1 0 3.193865 -0.116177 -0.184843 12 1 0 -1.012261 0.168956 2.139983 13 6 0 2.275870 1.100595 1.409100 14 1 0 3.111736 0.929047 2.133414 15 1 0 2.486196 2.058033 0.868886 16 6 0 0.942327 1.190937 2.146400 17 1 0 1.095968 1.065530 3.247952 18 1 0 0.474946 2.194458 1.981199 19 6 0 -0.135541 -2.431344 1.426563 20 6 0 1.861352 -2.566828 0.323525 21 8 0 -1.251989 -2.859083 1.668402 22 8 0 2.608958 -3.122185 -0.464123 23 8 0 0.617001 -3.175688 0.513243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502642 0.000000 3 C 2.392693 2.579497 0.000000 4 C 1.343982 2.392641 1.502726 0.000000 5 H 1.093641 2.254289 3.445032 2.175254 0.000000 6 H 2.175246 3.444969 2.254393 1.093644 2.630736 7 C 2.468565 1.535869 2.520763 2.859283 3.310165 8 H 3.445258 2.184022 3.296699 3.879080 4.249205 9 C 2.859247 2.520616 1.535907 2.468617 3.877077 10 H 3.879079 3.296524 2.184167 3.445425 4.927005 11 H 3.354385 3.697142 1.118141 2.186661 4.331706 12 H 2.186556 1.118096 3.697098 3.354298 2.469353 13 C 2.837658 2.510034 1.536921 2.449607 3.849296 14 H 3.854726 3.273541 2.182300 3.428873 4.897090 15 H 3.248278 3.266515 2.175050 2.730742 4.111925 16 C 2.449689 1.537050 2.509866 2.837665 3.286614 17 H 3.428996 2.182548 3.273194 3.854673 4.232258 18 H 2.731066 2.175208 3.266535 3.248552 3.294476 19 C 2.983998 2.546667 3.518543 3.460544 3.487588 20 C 3.460908 3.518642 2.546681 2.984322 4.263656 21 O 3.653236 3.210413 4.658889 4.391451 3.845421 22 O 4.392500 4.659343 3.211321 3.654560 5.140403 23 O 3.536886 3.523722 3.523708 3.536850 4.081159 6 7 8 9 10 6 H 0.000000 7 C 3.877360 0.000000 8 H 4.927206 1.121264 0.000000 9 C 3.310575 1.548721 2.217704 0.000000 10 H 4.249707 2.217683 2.363785 1.121342 0.000000 11 H 2.469494 3.501660 4.215313 2.192082 2.527552 12 H 4.331604 2.191852 2.527152 3.501410 4.214991 13 C 3.286186 2.903995 3.306312 2.463365 2.705928 14 H 4.231798 3.291201 3.384972 2.693836 2.449690 15 H 3.293553 3.928912 4.391345 3.445259 3.720284 16 C 3.849058 2.463355 2.705870 2.903661 3.305839 17 H 4.896837 2.693782 2.449614 3.290635 3.384080 18 H 4.111822 3.445280 3.720120 3.928730 4.390966 19 C 4.263667 1.511147 2.152080 2.413023 3.167544 20 C 3.488591 2.413036 3.167408 1.511042 2.151838 21 O 5.139726 2.508057 2.883855 3.624096 4.331550 22 O 3.847736 3.624128 4.331255 2.508335 2.883811 23 O 4.081746 2.399390 3.123467 2.399406 3.123530 11 12 13 14 15 11 H 0.000000 12 H 4.814313 0.000000 13 C 2.205426 3.494846 0.000000 14 H 2.544318 4.193464 1.119255 0.000000 15 H 2.517604 4.174147 1.119265 1.806914 0.000000 16 C 3.494662 2.205652 1.526470 2.185199 2.183445 17 H 4.193052 2.544813 2.185126 2.307411 2.928780 18 H 4.174122 2.517867 2.183383 2.928669 2.302386 19 C 4.363665 2.835342 4.276658 4.726169 5.228673 20 C 2.835440 4.363678 3.847114 4.130411 4.698637 21 O 5.542893 3.073903 5.309621 5.797263 6.228265 22 O 3.075094 5.543122 4.631607 4.838643 5.350387 23 O 4.060561 4.060470 4.673435 5.069270 5.568860 16 17 18 19 20 16 C 0.000000 17 H 1.119263 0.000000 18 H 1.119281 1.806879 0.000000 19 C 3.847192 4.130642 4.698762 0.000000 20 C 4.276479 4.725686 5.228752 2.285308 0.000000 21 O 4.631000 4.838436 5.349619 1.219796 3.403968 22 O 5.309945 5.797034 6.228989 3.403561 1.219724 23 O 4.673376 5.069119 5.568980 1.398042 1.398253 21 22 23 21 O 0.000000 22 O 4.418574 0.000000 23 O 2.219854 2.219459 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 -0.994334 0.672413 1.457354 2 6 0 -1.074028 1.289682 0.089670 3 6 0 -1.073837 -1.289815 0.090489 4 6 0 -0.994204 -0.671569 1.457828 5 1 0 -0.947796 1.316113 2.340267 6 1 0 -0.948347 -1.314622 2.341250 7 6 0 0.103067 0.774197 -0.751529 8 1 0 0.026960 1.181482 -1.793432 9 6 0 0.103113 -0.774524 -0.751101 10 1 0 0.027022 -1.182302 -1.792895 11 1 0 -1.064673 -2.407232 0.129673 12 1 0 -1.064919 2.407081 0.128080 13 6 0 -2.354106 -0.763728 -0.577546 14 1 0 -2.416712 -1.154740 -1.624409 15 1 0 -3.241827 -1.151507 -0.016891 16 6 0 -2.354159 0.762742 -0.578252 17 1 0 -2.416723 1.152670 -1.625531 18 1 0 -3.242121 1.150878 -0.018195 19 6 0 1.453750 1.142627 -0.182777 20 6 0 1.453876 -1.142680 -0.182640 21 8 0 2.001367 2.209587 0.039963 22 8 0 2.002709 -2.208986 0.039847 23 8 0 2.205212 0.000162 0.108079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073613 0.8807390 0.6587837 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 428.3375012822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.909739 Diff= 0.557D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.355405 Diff=-0.133D+02 RMSDP= 0.520D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -4.260096 Diff=-0.905D+00 RMSDP= 0.243D-02. It= 4 PL= 0.403D-02 DiagD=F ESCF= -4.400798 Diff=-0.141D+00 RMSDP= 0.267D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -4.359646 Diff= 0.412D-01 RMSDP= 0.110D-03. It= 6 PL= 0.853D-03 DiagD=F ESCF= -4.359967 Diff=-0.321D-03 RMSDP= 0.101D-03. It= 7 PL= 0.375D-04 DiagD=F ESCF= -4.360143 Diff=-0.176D-03 RMSDP= 0.470D-05. It= 8 PL= 0.202D-04 DiagD=F ESCF= -4.360059 Diff= 0.846D-04 RMSDP= 0.206D-05. It= 9 PL= 0.106D-04 DiagD=F ESCF= -4.360059 Diff=-0.100D-06 RMSDP= 0.187D-05. It= 10 PL= 0.240D-05 DiagD=F ESCF= -4.360059 Diff=-0.560D-07 RMSDP= 0.175D-06. It= 11 PL= 0.934D-06 DiagD=F ESCF= -4.360059 Diff= 0.242D-07 RMSDP= 0.951D-07. Energy= -0.160232357126 NIter= 12. Dipole moment= -2.084976 -0.001297 -0.693924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091342 -0.000055984 -0.000018598 2 6 0.000115901 0.000017705 0.000008109 3 6 -0.000091082 -0.000026048 0.000006454 4 6 -0.000020899 0.000011893 0.000093489 5 1 0.000004322 0.000022677 -0.000000755 6 1 0.000000240 -0.000016097 0.000005161 7 6 0.000042702 0.000083533 -0.000087504 8 1 0.000000816 -0.000007354 0.000006640 9 6 0.000022851 0.000104226 0.000008848 10 1 -0.000017207 0.000019260 -0.000018915 11 1 -0.000016295 -0.000017683 0.000020304 12 1 0.000002100 0.000011631 0.000016733 13 6 -0.000073983 -0.000066528 0.000025085 14 1 -0.000011840 0.000007101 0.000003497 15 1 -0.000010850 -0.000006608 0.000006456 16 6 0.000008771 -0.000066852 -0.000055311 17 1 -0.000009481 -0.000012063 -0.000018599 18 1 0.000002113 -0.000024785 -0.000007553 19 6 -0.000029184 0.000052353 0.000007376 20 6 -0.000177998 -0.000056985 0.000039322 21 8 0.000083992 -0.000018558 -0.000036329 22 8 0.000063719 0.000016334 -0.000033646 23 8 0.000019949 0.000028832 0.000029737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177998 RMS 0.000046851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148929 RMS 0.000035736 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5902506E-06 0.4347766E-05 0.1357595 Update second derivatives using D2CorL and points 10 11 Trust test= 8.88D-01 RLast= 9.90D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 4.38253101D-08. Quartic linear search produced a step of -0.10023. Iteration 1 RMS(Cart)= 0.00035483 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83958 -0.00003 0.00000 -0.00009 -0.00009 2.83949 R2 2.53976 -0.00010 -0.00004 -0.00010 -0.00014 2.53962 R3 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R4 2.90237 -0.00011 -0.00010 -0.00005 -0.00015 2.90222 R5 2.11290 0.00001 -0.00002 0.00006 0.00004 2.11293 R6 2.90460 -0.00015 -0.00003 -0.00044 -0.00047 2.90413 R7 2.83974 -0.00008 0.00001 -0.00029 -0.00028 2.83946 R8 2.90244 -0.00014 -0.00009 -0.00030 -0.00038 2.90206 R9 2.11298 -0.00002 -0.00001 -0.00003 -0.00004 2.11294 R10 2.90436 -0.00005 -0.00009 0.00005 -0.00004 2.90432 R11 2.06669 -0.00001 0.00000 -0.00002 -0.00001 2.06667 R12 2.11888 0.00001 -0.00004 0.00008 0.00005 2.11893 R13 2.92666 -0.00009 -0.00009 -0.00004 -0.00013 2.92653 R14 2.85565 -0.00003 -0.00005 0.00004 -0.00001 2.85565 R15 2.11903 -0.00003 0.00002 -0.00009 -0.00007 2.11896 R16 2.85546 0.00001 -0.00002 0.00007 0.00005 2.85551 R17 2.11509 -0.00001 0.00000 -0.00001 -0.00001 2.11508 R18 2.11511 -0.00001 -0.00002 0.00001 -0.00001 2.11510 R19 2.88461 -0.00011 -0.00006 -0.00023 -0.00029 2.88432 R20 2.11510 -0.00002 -0.00002 -0.00001 -0.00003 2.11508 R21 2.11514 -0.00002 0.00000 -0.00004 -0.00005 2.11509 R22 2.30508 -0.00008 0.00003 -0.00012 -0.00009 2.30499 R23 2.64192 -0.00005 -0.00010 0.00009 -0.00001 2.64191 R24 2.30494 0.00005 0.00005 -0.00003 0.00002 2.30497 R25 2.64232 -0.00008 0.00001 -0.00017 -0.00016 2.64216 A1 1.99447 -0.00001 -0.00001 0.00001 0.00000 1.99447 A2 2.08895 0.00001 0.00002 -0.00002 0.00000 2.08896 A3 2.19975 0.00000 -0.00001 0.00000 -0.00001 2.19974 A4 1.89652 -0.00001 0.00005 -0.00009 -0.00004 1.89648 A5 1.95933 0.00001 0.00003 0.00006 0.00009 1.95943 A6 1.87430 0.00003 0.00000 0.00006 0.00006 1.87435 A7 1.92623 0.00000 -0.00007 0.00016 0.00009 1.92632 A8 1.86005 -0.00002 -0.00005 0.00000 -0.00005 1.85999 A9 1.94370 -0.00002 0.00003 -0.00019 -0.00016 1.94355 A10 1.89646 0.00001 -0.00004 0.00008 0.00004 1.89650 A11 1.95933 0.00001 0.00003 0.00002 0.00005 1.95938 A12 1.87425 0.00002 0.00008 -0.00002 0.00006 1.87430 A13 1.92645 -0.00002 0.00000 -0.00016 -0.00016 1.92629 A14 1.86013 -0.00004 -0.00002 -0.00007 -0.00010 1.86004 A15 1.94350 0.00002 -0.00005 0.00016 0.00011 1.94361 A16 1.99445 0.00000 -0.00002 0.00000 -0.00001 1.99443 A17 2.19973 0.00000 0.00000 0.00003 0.00003 2.19976 A18 2.08899 0.00000 0.00001 -0.00003 -0.00002 2.08898 A19 1.91240 0.00001 -0.00005 0.00011 0.00006 1.91247 A20 1.91293 0.00001 0.00002 0.00005 0.00007 1.91300 A21 1.97910 0.00000 -0.00007 0.00013 0.00006 1.97915 A22 1.94281 -0.00001 -0.00006 0.00006 0.00001 1.94282 A23 1.89847 0.00000 0.00014 -0.00032 -0.00018 1.89829 A24 1.81695 0.00000 0.00002 -0.00004 -0.00002 1.81693 A25 1.91306 0.00000 0.00000 -0.00007 -0.00007 1.91299 A26 1.91248 -0.00001 0.00003 -0.00011 -0.00007 1.91240 A27 1.97918 -0.00001 0.00007 -0.00017 -0.00011 1.97908 A28 1.94270 0.00001 -0.00004 0.00014 0.00010 1.94281 A29 1.81705 -0.00001 -0.00003 0.00002 -0.00001 1.81704 A30 1.89819 0.00002 -0.00003 0.00020 0.00017 1.89836 A31 1.91087 0.00001 -0.00008 0.00025 0.00017 1.91104 A32 1.90114 -0.00001 0.00003 -0.00008 -0.00005 1.90108 A33 1.92040 0.00001 0.00001 0.00006 0.00008 1.92048 A34 1.87876 0.00000 0.00003 -0.00005 -0.00002 1.87874 A35 1.92721 0.00000 -0.00005 0.00004 -0.00001 1.92720 A36 1.92481 -0.00002 0.00006 -0.00022 -0.00016 1.92465 A37 1.92048 -0.00001 -0.00002 -0.00001 -0.00003 1.92045 A38 1.91104 -0.00002 0.00004 -0.00016 -0.00013 1.91092 A39 1.90118 -0.00001 -0.00003 -0.00002 -0.00005 1.90114 A40 1.92710 0.00001 0.00000 0.00007 0.00007 1.92717 A41 1.92471 0.00000 0.00002 0.00000 0.00002 1.92473 A42 1.87867 0.00002 -0.00001 0.00011 0.00010 1.87878 A43 2.32301 0.00005 -0.00001 0.00018 0.00018 2.32319 A44 1.93853 0.00002 0.00003 0.00000 0.00003 1.93855 A45 2.02139 -0.00007 -0.00003 -0.00018 -0.00021 2.02118 A46 2.32383 -0.00007 0.00009 -0.00035 -0.00026 2.32357 A47 1.93845 0.00002 0.00002 0.00001 0.00003 1.93847 A48 2.02064 0.00005 -0.00011 0.00034 0.00023 2.02087 A49 1.91329 -0.00002 -0.00005 0.00001 -0.00004 1.91325 D1 -0.99941 0.00000 0.00007 0.00003 0.00010 -0.99930 D2 -3.13488 0.00000 0.00010 -0.00015 -0.00005 -3.13493 D3 2.14726 0.00003 0.00012 0.00064 0.00077 2.14803 D4 -0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00004 D5 -3.13523 -0.00001 -0.00006 -0.00029 -0.00035 -3.13558 D6 3.13610 -0.00001 -0.00010 -0.00061 -0.00071 3.13539 D7 3.08771 -0.00001 -0.00021 0.00015 -0.00007 3.08764 D8 0.95104 0.00000 -0.00013 -0.00003 -0.00016 0.95088 D9 -1.04006 0.00001 -0.00018 0.00027 0.00008 -1.03997 D10 -0.96080 0.00001 -0.00010 0.00000 -0.00009 -0.96089 D11 -3.08191 0.00000 -0.00011 0.00002 -0.00008 -3.08200 D12 1.06900 0.00000 -0.00006 -0.00007 -0.00013 1.06886 D13 0.99932 0.00000 0.00006 0.00006 0.00012 0.99944 D14 -2.14823 0.00002 0.00008 0.00037 0.00045 -2.14778 D15 3.13504 -0.00001 0.00006 -0.00007 -0.00002 3.13502 D16 -0.95082 -0.00001 -0.00015 -0.00003 -0.00018 -0.95101 D17 -3.08748 -0.00001 -0.00012 -0.00009 -0.00021 -3.08770 D18 -3.10635 -0.00001 -0.00016 -0.00001 -0.00017 -3.10652 D19 3.08227 -0.00001 -0.00022 0.00018 -0.00004 3.08222 D20 -1.15074 0.00000 -0.00021 0.00021 0.00000 -1.15074 D21 1.05251 -0.00001 -0.00020 0.00013 -0.00006 1.05245 D22 -0.00011 0.00000 0.00018 -0.00003 0.00015 0.00004 D23 2.11845 -0.00001 0.00019 -0.00012 0.00007 2.11853 D24 -2.11856 -0.00001 0.00026 -0.00024 0.00002 -2.11854 D25 -1.07161 -0.00001 -0.00008 -0.00031 -0.00039 -1.07200 D26 2.09617 0.00000 0.00003 -0.00015 -0.00011 2.09606 D27 1.06083 -0.00001 -0.00009 -0.00031 -0.00040 1.06042 D28 1.07251 0.00000 -0.00020 -0.00028 -0.00048 1.07203 D29 -2.09587 0.00000 -0.00014 -0.00021 -0.00034 -2.09621 D30 -3.13255 -0.00001 -0.00019 -0.00044 -0.00063 -3.13318 D31 -0.00026 0.00001 0.00013 0.00006 0.00019 -0.00007 D32 2.11125 0.00000 0.00017 -0.00010 0.00006 2.11131 D33 -2.11158 -0.00001 0.00026 -0.00032 -0.00006 -2.11164 D34 -0.03047 0.00000 -0.00012 0.00002 -0.00009 -0.03056 D35 3.13237 0.00000 -0.00002 0.00015 0.00012 3.13250 D36 0.03024 0.00001 0.00015 0.00022 0.00038 0.03061 D37 -3.13306 0.00001 0.00021 0.00027 0.00048 -3.13258 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-2.116328D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,4) 1.344 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5359 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.537 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5027 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5359 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5369 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1213 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5487 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.5111 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1213 -DE/DX = 0.0 ! ! R16 R(9,20) 1.511 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1193 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5265 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.1193 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = -0.0001 ! ! R23 R(19,23) 1.398 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2197 -DE/DX = 0.0001 ! ! R25 R(20,23) 1.3983 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.2749 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6882 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0361 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.6624 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2614 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3892 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3646 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.5727 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.3661 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6593 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2612 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3864 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3773 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.5779 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.3545 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2734 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0351 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6905 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5727 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6031 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.394 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3151 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.7743 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1037 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6105 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.5768 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.3988 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3087 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1094 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.7582 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4848 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9271 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.031 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6448 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.421 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2833 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0351 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4948 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9297 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4148 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2776 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6401 -DE/DX = 0.0 ! ! A43 A(7,19,21) 133.0987 -DE/DX = 0.0 ! ! A44 A(7,19,23) 111.0694 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.817 -DE/DX = -0.0001 ! ! A46 A(9,20,22) 133.1458 -DE/DX = -0.0001 ! ! A47 A(9,20,23) 111.0647 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7739 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6234 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2617 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.6154 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 123.029 -DE/DX = 0.0 ! ! D4 D(2,1,4,3) -0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -179.6354 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.6854 -DE/DX = 0.0 ! ! D7 D(1,2,7,8) 176.9126 -DE/DX = 0.0 ! ! D8 D(1,2,7,9) 54.4906 -DE/DX = 0.0 ! ! D9 D(12,2,7,8) -59.5908 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -55.0496 -DE/DX = 0.0 ! ! D11 D(1,2,16,17) -176.5806 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 61.2489 -DE/DX = 0.0 ! ! D13 D(9,3,4,1) 57.257 -DE/DX = 0.0 ! ! D14 D(9,3,4,6) -123.0845 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 179.6244 -DE/DX = 0.0 ! ! D16 D(4,3,9,7) -54.4782 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -176.8998 -DE/DX = 0.0 ! ! D18 D(11,3,9,7) -177.9806 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 176.6008 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -65.9324 -DE/DX = 0.0 ! ! D21 D(9,3,13,14) 60.3046 -DE/DX = 0.0 ! ! D22 D(2,7,9,3) -0.006 -DE/DX = 0.0 ! ! D23 D(2,7,9,10) 121.3785 -DE/DX = 0.0 ! ! D24 D(8,7,9,3) -121.3845 -DE/DX = 0.0 ! ! D25 D(2,7,19,21) -61.3989 -DE/DX = 0.0 ! ! D26 D(2,7,19,23) 120.1019 -DE/DX = 0.0 ! ! D27 D(8,7,19,21) 60.7808 -DE/DX = 0.0 ! ! D28 D(3,9,20,22) 61.4504 -DE/DX = 0.0 ! ! D29 D(3,9,20,23) -120.0843 -DE/DX = 0.0 ! ! D30 D(7,9,20,22) -179.4821 -DE/DX = 0.0 ! ! D31 D(3,13,16,2) -0.015 -DE/DX = 0.0 ! ! D32 D(3,13,16,17) 120.9656 -DE/DX = 0.0 ! ! D33 D(14,13,16,2) -120.9846 -DE/DX = 0.0 ! ! D34 D(7,19,23,20) -1.7456 -DE/DX = 0.0 ! ! D35 D(21,19,23,20) 179.4717 -DE/DX = 0.0 ! ! D36 D(9,20,23,19) 1.7324 -DE/DX = 0.0 ! ! D37 D(22,20,23,19) -179.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122640 0.263318 0.144815 2 6 0 -0.016703 0.103977 1.635224 3 6 0 2.236936 -0.048861 0.389609 4 6 0 1.051536 0.183664 -0.504226 5 1 0 -1.100993 0.432722 -0.313638 6 1 0 1.197454 0.277606 -1.584013 7 6 0 0.649465 -1.246140 1.939030 8 1 0 0.787451 -1.356199 3.046315 9 6 0 2.002582 -1.337849 1.191232 10 1 0 2.852744 -1.496188 1.905067 11 1 0 3.193865 -0.116177 -0.184843 12 1 0 -1.012261 0.168956 2.139983 13 6 0 2.275870 1.100595 1.409100 14 1 0 3.111736 0.929047 2.133414 15 1 0 2.486196 2.058033 0.868886 16 6 0 0.942327 1.190937 2.146400 17 1 0 1.095968 1.065530 3.247952 18 1 0 0.474946 2.194458 1.981199 19 6 0 -0.135541 -2.431344 1.426563 20 6 0 1.861352 -2.566828 0.323525 21 8 0 -1.251989 -2.859083 1.668402 22 8 0 2.608958 -3.122185 -0.464123 23 8 0 0.617001 -3.175688 0.513243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502642 0.000000 3 C 2.392693 2.579497 0.000000 4 C 1.343982 2.392641 1.502726 0.000000 5 H 1.093641 2.254289 3.445032 2.175254 0.000000 6 H 2.175246 3.444969 2.254393 1.093644 2.630736 7 C 2.468565 1.535869 2.520763 2.859283 3.310165 8 H 3.445258 2.184022 3.296699 3.879080 4.249205 9 C 2.859247 2.520616 1.535907 2.468617 3.877077 10 H 3.879079 3.296524 2.184167 3.445425 4.927005 11 H 3.354385 3.697142 1.118141 2.186661 4.331706 12 H 2.186556 1.118096 3.697098 3.354298 2.469353 13 C 2.837658 2.510034 1.536921 2.449607 3.849296 14 H 3.854726 3.273541 2.182300 3.428873 4.897090 15 H 3.248278 3.266515 2.175050 2.730742 4.111925 16 C 2.449689 1.537050 2.509866 2.837665 3.286614 17 H 3.428996 2.182548 3.273194 3.854673 4.232258 18 H 2.731066 2.175208 3.266535 3.248552 3.294476 19 C 2.983998 2.546667 3.518543 3.460544 3.487588 20 C 3.460908 3.518642 2.546681 2.984322 4.263656 21 O 3.653236 3.210413 4.658889 4.391451 3.845421 22 O 4.392500 4.659343 3.211321 3.654560 5.140403 23 O 3.536886 3.523722 3.523708 3.536850 4.081159 6 7 8 9 10 6 H 0.000000 7 C 3.877360 0.000000 8 H 4.927206 1.121264 0.000000 9 C 3.310575 1.548721 2.217704 0.000000 10 H 4.249707 2.217683 2.363785 1.121342 0.000000 11 H 2.469494 3.501660 4.215313 2.192082 2.527552 12 H 4.331604 2.191852 2.527152 3.501410 4.214991 13 C 3.286186 2.903995 3.306312 2.463365 2.705928 14 H 4.231798 3.291201 3.384972 2.693836 2.449690 15 H 3.293553 3.928912 4.391345 3.445259 3.720284 16 C 3.849058 2.463355 2.705870 2.903661 3.305839 17 H 4.896837 2.693782 2.449614 3.290635 3.384080 18 H 4.111822 3.445280 3.720120 3.928730 4.390966 19 C 4.263667 1.511147 2.152080 2.413023 3.167544 20 C 3.488591 2.413036 3.167408 1.511042 2.151838 21 O 5.139726 2.508057 2.883855 3.624096 4.331550 22 O 3.847736 3.624128 4.331255 2.508335 2.883811 23 O 4.081746 2.399390 3.123467 2.399406 3.123530 11 12 13 14 15 11 H 0.000000 12 H 4.814313 0.000000 13 C 2.205426 3.494846 0.000000 14 H 2.544318 4.193464 1.119255 0.000000 15 H 2.517604 4.174147 1.119265 1.806914 0.000000 16 C 3.494662 2.205652 1.526470 2.185199 2.183445 17 H 4.193052 2.544813 2.185126 2.307411 2.928780 18 H 4.174122 2.517867 2.183383 2.928669 2.302386 19 C 4.363665 2.835342 4.276658 4.726169 5.228673 20 C 2.835440 4.363678 3.847114 4.130411 4.698637 21 O 5.542893 3.073903 5.309621 5.797263 6.228265 22 O 3.075094 5.543122 4.631607 4.838643 5.350387 23 O 4.060561 4.060470 4.673435 5.069270 5.568860 16 17 18 19 20 16 C 0.000000 17 H 1.119263 0.000000 18 H 1.119281 1.806879 0.000000 19 C 3.847192 4.130642 4.698762 0.000000 20 C 4.276479 4.725686 5.228752 2.285308 0.000000 21 O 4.631000 4.838436 5.349619 1.219796 3.403968 22 O 5.309945 5.797034 6.228989 3.403561 1.219724 23 O 4.673376 5.069119 5.568980 1.398042 1.398253 21 22 23 21 O 0.000000 22 O 4.418574 0.000000 23 O 2.219854 2.219459 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 -0.994334 0.672413 1.457354 2 6 0 -1.074028 1.289682 0.089670 3 6 0 -1.073837 -1.289815 0.090489 4 6 0 -0.994204 -0.671569 1.457828 5 1 0 -0.947796 1.316113 2.340267 6 1 0 -0.948347 -1.314622 2.341250 7 6 0 0.103067 0.774197 -0.751529 8 1 0 0.026960 1.181482 -1.793432 9 6 0 0.103113 -0.774524 -0.751101 10 1 0 0.027022 -1.182302 -1.792895 11 1 0 -1.064673 -2.407232 0.129673 12 1 0 -1.064919 2.407081 0.128080 13 6 0 -2.354106 -0.763728 -0.577546 14 1 0 -2.416712 -1.154740 -1.624409 15 1 0 -3.241827 -1.151507 -0.016891 16 6 0 -2.354159 0.762742 -0.578252 17 1 0 -2.416723 1.152670 -1.625531 18 1 0 -3.242121 1.150878 -0.018195 19 6 0 1.453750 1.142627 -0.182777 20 6 0 1.453876 -1.142680 -0.182640 21 8 0 2.001367 2.209587 0.039963 22 8 0 2.002709 -2.208986 0.039847 23 8 0 2.205212 0.000162 0.108079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073613 0.8807390 0.6587837 ********************************************************************** 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 -- -1.59100 -1.48398 -1.45155 -1.37177 -1.21476 Alpha occ. eigenvalues -- -1.21116 -1.18005 -0.97684 -0.89922 -0.86070 Alpha occ. eigenvalues -- -0.84862 -0.79903 -0.69272 -0.68469 -0.66532 Alpha occ. eigenvalues -- -0.64926 -0.62802 -0.60253 -0.58585 -0.56481 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53321 -0.51257 -0.51239 Alpha occ. eigenvalues -- -0.51029 -0.48049 -0.46137 -0.45786 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42465 -0.42102 -0.38707 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05674 0.07830 Alpha virt. eigenvalues -- 0.09017 0.09333 0.09996 0.11505 0.11967 Alpha virt. eigenvalues -- 0.12368 0.12455 0.12553 0.12973 0.13512 Alpha virt. eigenvalues -- 0.13807 0.14446 0.14620 0.15555 0.15686 Alpha virt. eigenvalues -- 0.16054 0.16384 0.16517 0.18178 0.18992 Alpha virt. eigenvalues -- 0.19505 0.22194 0.22610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167258 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849076 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849084 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.137601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859786 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859793 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876668 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876649 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902571 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155979 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913113 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902582 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 3.692960 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692941 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254981 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254835 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245607 Mulliken atomic charges: 1 1 C -0.167214 2 C -0.067337 3 C -0.067340 4 C -0.167258 5 H 0.150924 6 H 0.150916 7 C -0.137601 8 H 0.140214 9 C -0.137525 10 H 0.140207 11 H 0.123332 12 H 0.123351 13 C -0.155986 14 H 0.086887 15 H 0.097429 16 C -0.155979 17 H 0.086887 18 H 0.097418 19 C 0.307040 20 C 0.307059 21 O -0.254981 22 O -0.254835 23 O -0.245607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016290 2 C 0.056014 3 C 0.055992 4 C -0.016342 5 H 0.000000 6 H 0.000000 7 C 0.002613 8 H 0.000000 9 C 0.002681 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.028330 14 H 0.000000 15 H 0.000000 16 C 0.028326 17 H 0.000000 18 H 0.000000 19 C 0.307040 20 C 0.307059 21 O -0.254981 22 O -0.254835 23 O -0.245607 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,3,D2,0 H,4,B5,1,A4,2,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 C,7,B8,2,A7,1,D6,0 H,9,B9,7,A8,2,D7,0 H,3,B10,1,A9,4,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,4,D10,0 H,13,B13,3,A12,1,D11,0 H,13,B14,3,A13,1,D12,0 C,13,B15,3,A14,1,D13,0 H,16,B16,13,A15,3,D14,0 H,16,B17,13,A16,3,D15,0 C,7,B18,2,A17,1,D16,0 C,9,B19,7,A18,2,D17,0 O,19,B20,7,A19,2,D18,0 O,20,B21,9,A20,7,D19,0 O,19,B22,7,A21,2,D20,0 Variables: B1=1.5026416 B2=2.39269279 B3=1.34398185 B4=1.09364108 B5=1.09364357 B6=1.53586893 B7=1.12126442 B8=1.54872117 B9=1.12134222 B10=1.11814139 B11=1.11809628 B12=1.53692134 B13=1.11925511 B14=1.11926548 B15=1.52646996 B16=1.11926331 B17=1.11928143 B18=1.51114684 B19=1.51104226 B20=1.21979562 B21=1.21972369 B22=1.39804163 A1=79.34841902 A2=114.27491433 A3=126.0361426 A4=126.0351005 A5=108.66239522 A6=109.57270204 A7=109.60307121 A8=111.30871476 A9=143.06032552 A10=112.26144773 A11=89.72885587 A12=109.48482559 A13=108.92707187 A14=110.03100662 A15=110.41481329 A16=110.27760307 A17=113.3940148 A18=104.10943673 A19=133.09870979 A20=133.14580963 A21=111.0694225 D1=0.00132856 D2=179.68542059 D3=-179.63537881 D4=-57.26172689 D5=176.91263376 D6=54.49064623 D7=121.37846193 D8=-0.57848411 D9=-179.61537323 D10=126.26454993 D11=150.96653777 D12=-91.56666964 D13=29.43690014 D14=120.96563353 D15=-120.20381933 D16=-61.35267779 D17=-121.62394344 D18=-61.39891195 D19=-179.4820662 D20=120.10194086 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|17-Feb-2011|0||# opt am1 ge om=connectivity||Exo product am1 optimisation||0,1|C,-0.1226399276,0.2 63317517,0.1448147507|C,-0.016703326,0.1039765709,1.6352239806|C,2.236 9360435,-0.0488612774,0.3896093971|C,1.0515355571,0.1836641211,-0.5042 264444|H,-1.1009925871,0.4327219249,-0.3136381239|H,1.1974538916,0.277 6060795,-1.5840130043|C,0.6494648833,-1.2461402571,1.9390295826|H,0.78 74510058,-1.3561987119,3.0463149413|C,2.0025816595,-1.337849359,1.1912 316931|H,2.8527439532,-1.4961875399,1.9050674401|H,3.1938651562,-0.116 17687,-0.1848429102|H,-1.0122611432,0.1689561161,2.1399829099|C,2.2758 699358,1.1005952101,1.4091000245|H,3.1117363392,0.9290469427,2.1334138 729|H,2.4861964196,2.0580330026,0.8688863188|C,0.9423266306,1.19093688 77,2.146399955|H,1.0959684572,1.065529706,3.2479523102|H,0.4749456063, 2.1944580365,1.9811994444|C,-0.1355412735,-2.4313441266,1.426563099|C, 1.8613519679,-2.5668277046,0.3235248885|O,-1.2519888115,-2.8590828213, 1.668401614|O,2.6089575277,-3.1221852037,-0.4641234141|O,0.6170013244, -3.1756875779,0.5132434069||Version=IA32W-G03RevE.01|State=1-A|HF=-0.1 602324|RMSD=0.000e+000|RMSF=4.685e-005|Thermal=0.|Dipole=0.6306871,1.8 999985,0.9060343|PG=C01 [X(C10H10O3)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 16:54:02 2011.