Entering Link 1 = C:\G03W\l1.exe PID= 1040. 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 16-Dec-2010 ****************************************** %chk=ENDOcyclo_anhydride_TS_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- # opt=(calcfc,modredundant) am1 geom=connectivity ------------------------------------------------- 1/10=4,14=-1,18=150,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/10=4,14=-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; ----------------------------------------------------------------- ENDO Cyclohexa-1,3-diene Maleic Anhydride TS initial optimisation ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 6 B13 1 A12 2 D11 0 C 3 B14 2 A13 1 D12 0 C 15 B15 3 A14 2 D13 0 C 15 B16 3 A15 2 D14 0 H 15 B17 3 A16 2 D15 0 C 16 B18 15 A17 3 D16 0 H 16 B19 15 A18 3 D17 0 O 19 B20 16 A19 15 D18 0 O 17 B21 15 A20 3 D19 0 O 19 B22 16 A21 15 D20 0 Variables: B1 1.42361 B2 1.36021 B3 1.48 B4 1.74625 B5 1.34015 B6 1.1 B7 1.1 B8 1.1 B9 1.113 B10 1.113 B11 1.113 B12 1.113 B13 1.1 B14 2. B15 1.34875 B16 1.4974 B17 1.0905 B18 1.4974 B19 1.0905 B20 1.40626 B21 1.21649 B22 1.21649 A1 122.94323 A2 77.60298 A3 116.01863 A4 122.72275 A5 119.29807 A6 119.39982 A7 120.33366 A8 88.55741 A9 128.12658 A10 103.37577 A11 127.65359 A12 123.33499 A13 129.78128 A14 106.88397 A15 119.14535 A16 158.23548 A17 107.84372 A18 100.38173 A19 108.42359 A20 134.69785 A21 134.69752 D1 68.77006 D2 -57.04597 D3 -0.73291 D4 116.37848 D5 179.04963 D6 176.40096 D7 64.03332 D8 -176.84798 D9 -125.55348 D10 99.97971 D11 171.34276 D12 -12.39476 D13 10.23854 D14 -112.34859 D15 122.39802 D16 -128.27073 D17 148.62463 D18 -1.76773 D19 -57.95631 D20 179.67872 The following ModRedundant input section has been read: B 6 16 2.2000 F B 3 15 2.2000 F Iteration 1 RMS(Cart)= 0.01903149 RMS(Int)= 0.02453431 Iteration 2 RMS(Cart)= 0.01078356 RMS(Int)= 0.02160538 Iteration 3 RMS(Cart)= 0.00506609 RMS(Int)= 0.02124466 Iteration 4 RMS(Cart)= 0.00009306 RMS(Int)= 0.02124443 Iteration 5 RMS(Cart)= 0.00000738 RMS(Int)= 0.02124443 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.02124443 Iteration 1 RMS(Cart)= 0.01344073 RMS(Int)= 0.00883174 Iteration 2 RMS(Cart)= 0.00568045 RMS(Int)= 0.00984942 Iteration 3 RMS(Cart)= 0.00240462 RMS(Int)= 0.01079034 Iteration 4 RMS(Cart)= 0.00101683 RMS(Int)= 0.01125470 Iteration 5 RMS(Cart)= 0.00042983 RMS(Int)= 0.01146112 Iteration 6 RMS(Cart)= 0.00018168 RMS(Int)= 0.01155006 Iteration 7 RMS(Cart)= 0.00007679 RMS(Int)= 0.01158795 Iteration 8 RMS(Cart)= 0.00003246 RMS(Int)= 0.01160401 Iteration 9 RMS(Cart)= 0.00001372 RMS(Int)= 0.01161081 Iteration 10 RMS(Cart)= 0.00000580 RMS(Int)= 0.01161369 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.01161490 Iteration 12 RMS(Cart)= 0.00000104 RMS(Int)= 0.01161542 Iteration 13 RMS(Cart)= 0.00000044 RMS(Int)= 0.01161563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3553 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8193 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3486 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1001 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.7447 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4705 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0662 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,5) 1.7429 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1138 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.113 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.5569 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4784 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.1131 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.1114 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.1 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R20 R(9,15) 2.6532 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3477 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4963 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4981 calculate D2E/DX2 analytically ! ! R25 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.4091 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.2165 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.4074 calculate D2E/DX2 analytically ! ! R29 R(19,23) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.1619 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.7601 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9665 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3739 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6489 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 80.7433 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 126.9387 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 129.6906 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7912 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 116.411 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 85.4136 calculate D2E/DX2 analytically ! ! A13 A(3,4,11) 130.4337 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 117.9423 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 95.6904 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 92.3306 calculate D2E/DX2 analytically ! ! A17 A(10,4,11) 112.8548 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 141.7864 calculate D2E/DX2 analytically ! ! A19 A(11,4,15) 84.4062 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 108.9464 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 103.7208 calculate D2E/DX2 analytically ! ! A22 A(4,5,13) 127.7993 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 112.792 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 88.1102 calculate D2E/DX2 analytically ! ! A25 A(12,5,13) 114.4717 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 79.2316 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 122.2508 calculate D2E/DX2 analytically ! ! A28 A(1,6,16) 122.8757 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 118.1353 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 89.6637 calculate D2E/DX2 analytically ! ! A31 A(14,6,16) 112.4235 calculate D2E/DX2 analytically ! ! A32 A(3,15,16) 105.1637 calculate D2E/DX2 analytically ! ! A33 A(3,15,17) 119.5985 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 158.0985 calculate D2E/DX2 analytically ! ! A35 A(4,15,9) 47.8 calculate D2E/DX2 analytically ! ! A36 A(4,15,16) 89.3959 calculate D2E/DX2 analytically ! ! A37 A(4,15,17) 153.9568 calculate D2E/DX2 analytically ! ! A38 A(4,15,18) 127.2571 calculate D2E/DX2 analytically ! ! A39 A(9,15,16) 128.1791 calculate D2E/DX2 analytically ! ! A40 A(9,15,17) 106.6853 calculate D2E/DX2 analytically ! ! A41 A(9,15,18) 142.9758 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 108.384 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 83.0593 calculate D2E/DX2 analytically ! ! A44 A(17,15,18) 75.0739 calculate D2E/DX2 analytically ! ! A45 A(6,16,15) 115.759 calculate D2E/DX2 analytically ! ! A46 A(6,16,19) 114.7411 calculate D2E/DX2 analytically ! ! A47 A(6,16,20) 131.7382 calculate D2E/DX2 analytically ! ! A48 A(15,16,19) 107.5285 calculate D2E/DX2 analytically ! ! A49 A(15,16,20) 100.4005 calculate D2E/DX2 analytically ! ! A50 A(19,16,20) 80.3632 calculate D2E/DX2 analytically ! ! A51 A(15,17,21) 108.0614 calculate D2E/DX2 analytically ! ! A52 A(15,17,22) 134.8008 calculate D2E/DX2 analytically ! ! A53 A(21,17,22) 117.1367 calculate D2E/DX2 analytically ! ! A54 A(16,19,21) 108.528 calculate D2E/DX2 analytically ! ! A55 A(16,19,23) 134.6414 calculate D2E/DX2 analytically ! ! A56 A(21,19,23) 116.8191 calculate D2E/DX2 analytically ! ! A57 A(17,21,19) 107.4624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8385 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.9513 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.0077 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -71.7642 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,14) 171.648 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,5) 116.5283 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 66.6904 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 177.0577 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -112.1198 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -55.4682 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 63.5461 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,5) 178.3329 calculate D2E/DX2 analytically ! ! D13 D(2,3,15,16) 8.3292 calculate D2E/DX2 analytically ! ! D14 D(2,3,15,17) -113.6591 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -7.1453 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,12) -127.5047 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,6) -106.4895 calculate D2E/DX2 analytically ! ! D18 D(5,4,15,9) -149.09 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) -1.5251 calculate D2E/DX2 analytically ! ! D20 D(10,4,15,9) -5.0122 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 61.5964 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,14) -177.4545 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,1) 176.1952 calculate D2E/DX2 analytically ! ! D24 D(1,6,16,15) -10.4514 calculate D2E/DX2 analytically ! ! D25 D(1,6,16,19) 115.7461 calculate D2E/DX2 analytically ! ! D26 D(5,6,16,15) 66.4714 calculate D2E/DX2 analytically ! ! D27 D(3,15,16,6) 1.3445 calculate D2E/DX2 analytically ! ! D28 D(3,15,16,19) -128.4273 calculate D2E/DX2 analytically ! ! D29 D(4,15,16,6) -30.2738 calculate D2E/DX2 analytically ! ! D30 D(3,15,17,21) 121.0028 calculate D2E/DX2 analytically ! ! D31 D(3,15,17,22) -58.5995 calculate D2E/DX2 analytically ! ! D32 D(4,15,17,21) 131.5229 calculate D2E/DX2 analytically ! ! D33 D(6,16,19,21) -131.9331 calculate D2E/DX2 analytically ! ! D34 D(6,16,19,23) 49.3867 calculate D2E/DX2 analytically ! ! D35 D(15,16,19,21) -1.5904 calculate D2E/DX2 analytically ! ! D36 D(15,17,21,19) -1.6038 calculate D2E/DX2 analytically ! ! D37 D(22,17,21,19) 178.0791 calculate D2E/DX2 analytically ! ! D38 D(16,19,21,17) 1.9537 calculate D2E/DX2 analytically ! ! D39 D(23,19,21,17) -179.0986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047960 0.012815 0.010460 2 6 0 -0.119126 0.029250 1.436541 3 6 0 1.000976 0.012112 2.187465 4 6 0 1.153809 1.335544 1.564873 5 6 0 1.120670 1.381297 -0.177155 6 6 0 1.109962 -0.003899 -0.693588 7 1 0 -0.995429 -0.125288 -0.531192 8 1 0 -1.093891 0.076308 1.944345 9 1 0 1.060497 0.065614 3.250686 10 1 0 0.220700 1.601637 2.111811 11 1 0 1.955198 2.099330 1.680109 12 1 0 2.049184 1.934001 -0.444466 13 1 0 0.251841 1.594738 -0.836560 14 1 0 1.132208 -0.151355 -1.783441 15 6 0 3.089078 -0.335323 1.588205 16 6 0 3.070750 -0.353623 0.240759 17 6 0 3.801242 -1.561015 2.067158 18 1 0 4.147925 -0.121266 1.439092 19 6 0 3.762201 -1.606352 -0.202911 20 1 0 4.060283 0.050692 0.024903 21 8 0 4.214429 -2.295578 0.937828 22 8 0 4.071797 -2.023489 3.159296 23 8 0 4.014643 -2.106857 -1.282553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427950 0.000000 3 C 2.416530 1.348632 0.000000 4 C 2.368556 1.828451 1.470528 0.000000 5 C 1.809320 2.443182 2.735036 1.742944 0.000000 6 C 1.355267 2.459513 2.883159 2.626153 1.478373 7 H 1.100071 2.159574 3.375738 3.338673 2.621644 8 H 2.199526 1.100112 2.109904 2.604194 3.332873 9 H 3.424986 2.164245 1.066229 2.112675 3.672157 10 H 2.648058 1.744670 1.772328 1.113840 2.469385 11 H 3.339747 2.940642 2.350411 1.113047 2.159036 12 H 2.880265 3.444972 3.423370 2.279757 1.113137 13 H 1.819287 2.784844 3.494372 2.578296 1.111412 14 H 2.153562 3.459297 3.976436 3.663679 2.220205 15 C 3.528666 3.232412 2.199999 2.556875 3.152445 16 C 3.148598 3.428088 2.864854 2.877712 2.643371 17 C 4.639322 4.277371 3.214140 3.956166 4.569421 18 H 4.434458 4.269705 3.237459 3.332094 3.746228 19 C 4.145426 4.519700 3.994707 4.310861 3.988031 20 H 4.108443 4.411421 3.746668 3.531281 3.233057 21 O 4.935246 4.942999 4.148893 4.790160 4.932945 22 O 5.570826 4.974481 3.810259 4.726515 5.606570 23 O 4.761265 5.389292 5.060953 5.304935 4.665212 6 7 8 9 10 6 C 0.000000 7 H 2.115131 0.000000 8 H 3.438327 2.485683 0.000000 9 H 3.945197 4.308814 2.519530 0.000000 10 H 3.352432 3.383298 2.020600 2.088460 0.000000 11 H 3.282139 4.306388 3.668704 2.720884 1.855411 12 H 2.167869 3.676664 4.363068 4.257056 3.160439 13 H 1.820015 2.146490 3.442392 4.438212 2.948544 14 H 1.100008 2.468937 4.347843 5.039311 4.367702 15 C 3.038638 4.606426 4.218235 2.653250 3.500511 16 C 2.200000 4.145100 4.520097 3.643698 3.930224 17 C 4.158042 5.640992 5.163162 3.399757 4.777515 18 H 3.713667 5.507824 5.269815 3.584551 4.340973 19 C 3.137354 4.993632 5.569890 4.692761 5.309554 20 H 3.037039 5.089247 5.500038 4.405067 4.637134 21 O 4.189395 5.831878 5.900609 4.568570 5.702316 22 O 5.262692 6.549783 5.706977 3.666146 5.391634 23 O 3.634073 5.439852 6.424656 5.830683 6.298305 11 12 13 14 15 11 H 0.000000 12 H 2.133070 0.000000 13 H 3.080529 1.870636 0.000000 14 H 4.211778 2.642424 2.172664 0.000000 15 C 2.687316 3.219156 4.201730 3.902715 0.000000 16 C 3.055022 2.597374 3.592071 2.810026 1.347695 17 C 4.117744 4.646838 5.566741 4.892647 1.496294 18 H 3.130046 3.489503 4.827291 4.413635 1.090510 19 C 4.532450 3.940415 4.792819 3.395873 2.297108 20 H 3.371647 2.794938 4.198860 3.447398 1.880468 21 O 4.997032 4.948572 5.829676 4.637142 2.352022 22 O 4.864733 5.721870 6.606853 6.047869 2.506785 23 O 5.541722 4.570990 5.297112 3.518993 3.498036 16 17 18 19 20 16 C 0.000000 17 C 2.308061 0.000000 18 H 1.627973 1.608581 0.000000 19 C 1.498091 2.270857 2.247317 0.000000 20 H 1.090523 2.614480 1.427299 1.698984 0.000000 21 O 2.359046 1.409146 2.232336 1.407419 2.522336 22 O 3.508334 1.216491 2.565804 3.402101 3.758561 23 O 2.507039 3.400594 3.371600 1.216494 2.523201 21 22 23 21 O 0.000000 22 O 2.242610 0.000000 23 O 2.237324 4.442999 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 -2.322182 0.621624 -0.914890 2 6 0 -2.264103 -0.804516 -0.957213 3 6 0 -1.277794 -1.477749 -0.330508 4 6 0 -1.970439 -0.925852 0.843419 5 6 0 -2.176887 0.804450 0.879295 6 6 0 -1.433302 1.400118 -0.251123 7 1 0 -3.060378 1.106956 -1.570389 8 1 0 -3.038842 -1.377275 -1.488225 9 1 0 -1.166743 -2.536045 -0.263265 10 1 0 -2.834015 -1.547811 0.514720 11 1 0 -1.748782 -1.033081 1.928888 12 1 0 -1.763982 1.099125 1.870128 13 1 0 -3.063962 1.391447 0.557162 14 1 0 -1.426129 2.495883 -0.347377 15 6 0 0.566801 -0.722833 0.600925 16 6 0 0.443970 0.619200 0.589125 17 6 0 1.893600 -1.080499 0.008831 18 1 0 1.291050 -0.517274 1.389861 19 6 0 1.688383 1.180772 -0.027602 20 1 0 0.996448 0.875420 1.493757 21 8 0 2.553157 0.115063 -0.339462 22 8 0 2.475857 -2.123176 -0.222796 23 8 0 2.086868 2.302410 -0.278593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561149 0.6767512 0.5161524 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 412.4338275558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 44.649553 Diff= 0.403D+02 RMSDP= 0.188D+00. It= 2 PL= 0.103D+00 DiagD=T ESCF= 17.603110 Diff=-0.270D+02 RMSDP= 0.944D-02. It= 3 PL= 0.450D-01 DiagD=T ESCF= 15.332483 Diff=-0.227D+01 RMSDP= 0.592D-02. It= 4 PL= 0.101D-01 DiagD=F ESCF= 14.714990 Diff=-0.617D+00 RMSDP= 0.123D-02. It= 5 PL= 0.636D-02 DiagD=F ESCF= 14.892717 Diff= 0.178D+00 RMSDP= 0.669D-03. It= 6 PL= 0.334D-02 DiagD=F ESCF= 14.885178 Diff=-0.754D-02 RMSDP= 0.823D-03. It= 7 PL= 0.207D-02 DiagD=F ESCF= 14.877341 Diff=-0.784D-02 RMSDP= 0.211D-03. It= 8 PL= 0.117D-02 DiagD=F ESCF= 14.879784 Diff= 0.244D-02 RMSDP= 0.153D-03. It= 9 PL= 0.971D-03 DiagD=F ESCF= 14.879444 Diff=-0.340D-03 RMSDP= 0.365D-03. It= 10 PL= 0.183D-03 DiagD=F ESCF= 14.878254 Diff=-0.119D-02 RMSDP= 0.369D-04. It= 11 PL= 0.180D-03 DiagD=F ESCF= 14.878991 Diff= 0.737D-03 RMSDP= 0.248D-04. It= 12 PL= 0.117D-03 DiagD=F ESCF= 14.878982 Diff=-0.889D-05 RMSDP= 0.479D-04. It= 13 PL= 0.643D-04 DiagD=F ESCF= 14.878960 Diff=-0.218D-04 RMSDP= 0.868D-05. 4-point extrapolation. It= 14 PL= 0.358D-04 DiagD=F ESCF= 14.878971 Diff= 0.102D-04 RMSDP= 0.640D-05. It= 15 PL= 0.392D-04 DiagD=F ESCF= 14.878971 Diff= 0.701D-06 RMSDP= 0.356D-04. It= 16 PL= 0.231D-04 DiagD=F ESCF= 14.878960 Diff=-0.112D-04 RMSDP= 0.324D-05. It= 17 PL= 0.188D-04 DiagD=F ESCF= 14.878969 Diff= 0.932D-05 RMSDP= 0.282D-05. 3-point extrapolation. It= 18 PL= 0.148D-04 DiagD=F ESCF= 14.878969 Diff=-0.112D-06 RMSDP= 0.872D-05. It= 19 PL= 0.660D-04 DiagD=F ESCF= 14.878969 Diff=-0.371D-07 RMSDP= 0.305D-05. It= 20 PL= 0.161D-04 DiagD=F ESCF= 14.878969 Diff= 0.781D-07 RMSDP= 0.243D-05. It= 21 PL= 0.124D-04 DiagD=F ESCF= 14.878969 Diff=-0.833D-07 RMSDP= 0.780D-05. It= 22 PL= 0.116D-05 DiagD=F ESCF= 14.878969 Diff=-0.498D-06 RMSDP= 0.194D-06. It= 23 PL= 0.832D-06 DiagD=F ESCF= 14.878969 Diff= 0.373D-06 RMSDP= 0.110D-06. It= 24 PL= 0.496D-06 DiagD=F ESCF= 14.878969 Diff=-0.198D-09 RMSDP= 0.196D-06. It= 25 PL= 0.398D-06 DiagD=F ESCF= 14.878969 Diff=-0.349D-09 RMSDP= 0.368D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 55 Difference= 1.7643698982D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.3602516666D-04 Energy= 0.546802751253 NIter= 26. Dipole moment= -3.175937 0.011774 0.585394 ********************************************************************** 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 -- -1.59923 -1.55778 -1.43520 -1.36888 -1.30789 Alpha occ. eigenvalues -- -1.28059 -1.06111 -0.96427 -0.88651 -0.83489 Alpha occ. eigenvalues -- -0.80464 -0.78974 -0.70142 -0.69932 -0.66522 Alpha occ. eigenvalues -- -0.64975 -0.61312 -0.61169 -0.57750 -0.57030 Alpha occ. eigenvalues -- -0.55597 -0.54452 -0.52722 -0.50471 -0.49393 Alpha occ. eigenvalues -- -0.46838 -0.46124 -0.45058 -0.44428 -0.41950 Alpha occ. eigenvalues -- -0.40283 -0.38109 -0.35435 -0.33969 Alpha virt. eigenvalues -- -0.05639 -0.03980 0.00581 0.03813 0.05510 Alpha virt. eigenvalues -- 0.07143 0.07430 0.09112 0.09440 0.11052 Alpha virt. eigenvalues -- 0.11254 0.11425 0.11824 0.12588 0.13159 Alpha virt. eigenvalues -- 0.13413 0.13606 0.13924 0.14196 0.14672 Alpha virt. eigenvalues -- 0.14843 0.15298 0.15964 0.16428 0.16842 Alpha virt. eigenvalues -- 0.20554 0.23697 0.24125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.921209 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033497 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853686 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842809 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.923972 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.899240 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.251214 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.172774 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.720490 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865416 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.733117 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.890349 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.278912 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.269379 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.269999 Mulliken atomic charges: 1 1 C -0.130879 2 C -0.187516 3 C 0.078791 4 C -0.155273 5 C -0.170782 6 C -0.033497 7 H 0.146314 8 H 0.157191 9 H 0.168514 10 H 0.076028 11 H 0.120889 12 H 0.114500 13 H 0.100760 14 H 0.166609 15 C -0.251214 16 C -0.172774 17 C 0.279510 18 H 0.134584 19 C 0.266883 20 H 0.109651 21 O -0.278912 22 O -0.269379 23 O -0.269999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015435 2 C -0.030325 3 C 0.247306 4 C 0.041644 5 C 0.044478 6 C 0.133112 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.116630 16 C -0.063123 17 C 0.279510 18 H 0.000000 19 C 0.266883 20 H 0.000000 21 O -0.278912 22 O -0.269379 23 O -0.269999 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025163 2 C -0.283543 3 C 0.402111 4 C -0.131045 5 C -0.130929 6 C 0.075673 7 H 0.152062 8 H 0.168450 9 H 0.082672 10 H 0.004979 11 H 0.063559 12 H 0.058038 13 H 0.044974 14 H 0.093955 15 C -0.433427 16 C -0.106225 17 C 1.232087 18 H 0.062579 19 C 1.143747 20 H 0.014952 21 O -0.928434 22 O -0.796858 23 O -0.764069 Sum of APT charges= 0.00014 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126899 2 C -0.115094 3 C 0.484783 4 C -0.062508 5 C -0.027916 6 C 0.169629 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.370848 16 C -0.091274 17 C 1.232087 18 H 0.000000 19 C 1.143747 20 H 0.000000 21 O -0.928434 22 O -0.796858 23 O -0.764069 Sum of APT charges= 0.00014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.141747993 -0.128908860 0.112005545 2 6 -0.132071840 -0.126652097 -0.117468256 3 6 0.149006470 0.025408516 0.025634795 4 6 0.055084321 0.108986216 -0.059143012 5 6 0.074520959 0.054090877 0.035488066 6 6 0.137446392 -0.002054690 -0.018706691 7 1 -0.007732400 0.000287332 -0.001474619 8 1 -0.008030860 -0.009267677 -0.002576835 9 1 0.010111370 -0.023714213 0.026732685 10 1 -0.011580345 0.075128695 -0.004943711 11 1 0.004638885 -0.011861574 0.015002304 12 1 -0.004050807 0.007664912 0.000829462 13 1 -0.014046219 0.068555886 0.008774711 14 1 0.015131258 -0.014752650 0.003148458 15 6 -0.064992231 -0.034473875 0.131129495 16 6 -0.070984908 -0.036551078 -0.170072972 17 6 -0.043124615 -0.050868052 0.021057129 18 1 0.053700124 0.096379522 0.074119929 19 6 -0.030510742 -0.053606269 -0.011956897 20 1 0.005745811 0.075715055 -0.062352189 21 8 0.010303459 -0.010333745 -0.003406013 22 8 0.007582229 -0.003855249 0.006504472 23 8 0.005601681 -0.005316984 -0.008325855 ------------------------------------------------------------------- Cartesian Forces: Max 0.170072972 RMS 0.063161439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160988288 RMS 0.040945104 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. RFO step: Lambda= 7.14585620D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05250505 RMS(Int)= 0.01446329 Iteration 2 RMS(Cart)= 0.01131061 RMS(Int)= 0.00380708 Iteration 3 RMS(Cart)= 0.00012339 RMS(Int)= 0.00380481 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00380481 Iteration 1 RMS(Cart)= 0.00044774 RMS(Int)= 0.00029770 Iteration 2 RMS(Cart)= 0.00019352 RMS(Int)= 0.00033220 Iteration 3 RMS(Cart)= 0.00008356 RMS(Int)= 0.00036492 Iteration 4 RMS(Cart)= 0.00003606 RMS(Int)= 0.00038146 Iteration 5 RMS(Cart)= 0.00001556 RMS(Int)= 0.00038897 Iteration 6 RMS(Cart)= 0.00000672 RMS(Int)= 0.00039228 Iteration 7 RMS(Cart)= 0.00000290 RMS(Int)= 0.00039372 Iteration 8 RMS(Cart)= 0.00000125 RMS(Int)= 0.00039435 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69843 -0.05033 0.00000 -0.10066 -0.09571 2.60272 R2 2.56108 0.12017 0.00000 0.06565 0.06696 2.62805 R3 2.07883 0.00735 0.00000 -0.01520 -0.01520 2.06364 R4 3.43795 0.08065 0.00000 0.30000 0.30068 3.73864 R5 2.54854 0.12001 0.00000 0.07421 0.07762 2.62616 R6 2.07891 0.00553 0.00000 0.00064 0.00064 2.07955 R7 3.29695 0.11129 0.00000 0.29500 0.29564 3.59259 R8 2.77889 0.06802 0.00000 0.03365 0.02938 2.80827 R9 2.01488 0.01669 0.00000 0.01769 0.02406 2.03894 R10 4.15740 -0.11120 0.00000 0.00000 0.00000 4.15740 R11 3.29369 -0.03604 0.00000 -0.23064 -0.23471 3.05897 R12 2.10485 -0.00173 0.00000 0.02208 0.02194 2.12679 R13 2.10335 -0.00325 0.00000 -0.01336 -0.01336 2.09000 R14 4.83179 0.00073 0.00000 0.13418 0.13646 4.96825 R15 2.79372 0.08496 0.00000 0.02514 0.02454 2.81826 R16 2.10352 0.00023 0.00000 -0.01374 -0.01374 2.08978 R17 2.10026 -0.00642 0.00000 0.03292 0.03274 2.13300 R18 2.07871 -0.00084 0.00000 0.00073 0.00073 2.07945 R19 4.15740 -0.12229 0.00000 0.00000 0.00000 4.15740 R20 5.01392 -0.00981 0.00000 0.03055 0.01993 5.03385 R21 2.54677 0.16099 0.00000 0.05155 0.05061 2.59739 R22 2.82759 0.03237 0.00000 -0.01728 -0.01696 2.81062 R23 2.06077 0.06092 0.00000 0.02971 0.02971 2.09047 R24 2.83098 0.03710 0.00000 -0.01921 -0.01947 2.81151 R25 2.06079 0.04563 0.00000 0.02279 0.02279 2.08358 R26 2.66290 0.03867 0.00000 -0.00148 -0.00137 2.66153 R27 2.29883 0.00899 0.00000 0.00124 0.00124 2.30007 R28 2.65964 0.03351 0.00000 0.00517 0.00491 2.66454 R29 2.29884 0.01074 0.00000 0.00042 0.00042 2.29926 A1 2.16703 -0.01503 0.00000 -0.02009 -0.03025 2.13679 A2 2.03785 0.00690 0.00000 0.05262 0.04056 2.07841 A3 2.06978 0.00970 0.00000 0.00147 -0.01026 2.05952 A4 2.11126 -0.00684 0.00000 0.00902 0.00605 2.11731 A5 2.10092 -0.00291 0.00000 0.01851 0.01010 2.11102 A6 2.07081 0.00970 0.00000 -0.03139 -0.03930 2.03152 A7 1.40924 0.03783 0.00000 0.10315 0.10339 1.51263 A8 2.21550 -0.01415 0.00000 -0.01556 -0.03308 2.18241 A9 2.26353 0.02198 0.00000 -0.02531 -0.04030 2.22322 A10 1.95112 0.01772 0.00000 0.09679 0.09504 2.04616 A11 2.03175 -0.00105 0.00000 0.02511 0.02052 2.05228 A12 1.49075 0.00513 0.00000 -0.02303 -0.02293 1.46782 A13 2.27650 -0.01488 0.00000 -0.11619 -0.11529 2.16120 A14 2.05848 -0.03989 0.00000 0.03589 0.03508 2.09356 A15 1.67011 0.02807 0.00000 0.08075 0.08019 1.75031 A16 1.61147 0.01639 0.00000 0.00250 0.00206 1.61354 A17 1.96969 0.00907 0.00000 -0.00953 -0.01135 1.95834 A18 2.47464 0.01053 0.00000 -0.05523 -0.05560 2.41904 A19 1.47317 -0.00517 0.00000 -0.01506 -0.01713 1.45603 A20 1.90147 0.00504 0.00000 0.03985 0.03720 1.93867 A21 1.81027 0.01230 0.00000 0.06506 0.06714 1.87741 A22 2.23052 -0.07890 0.00000 -0.04841 -0.04890 2.18162 A23 1.96859 0.01374 0.00000 -0.01365 -0.01580 1.95279 A24 1.53781 0.01554 0.00000 -0.02458 -0.02560 1.51221 A25 1.99791 0.03874 0.00000 -0.02742 -0.02688 1.97103 A26 1.38285 0.03719 0.00000 0.14578 0.14500 1.52786 A27 2.13368 -0.00741 0.00000 -0.00493 -0.01308 2.12060 A28 2.14459 0.02704 0.00000 -0.00287 -0.01353 2.13106 A29 2.06185 0.01419 0.00000 0.04635 0.04147 2.10332 A30 1.56493 -0.01952 0.00000 0.00286 0.00641 1.57134 A31 1.96216 -0.02693 0.00000 -0.05457 -0.05870 1.90346 A32 1.83545 -0.01043 0.00000 -0.00485 -0.00730 1.82815 A33 2.08739 -0.01562 0.00000 0.03917 0.04106 2.12845 A34 2.75934 -0.06418 0.00000 -0.18841 -0.18688 2.57246 A35 0.83427 0.02224 0.00000 0.02370 0.02298 0.85725 A36 1.56025 -0.00792 0.00000 -0.02715 -0.02670 1.53355 A37 2.68705 0.00329 0.00000 0.03463 0.03426 2.72131 A38 2.22106 -0.04507 0.00000 -0.14368 -0.14279 2.07826 A39 2.23715 -0.00421 0.00000 -0.00372 -0.00386 2.23329 A40 1.86201 -0.01680 0.00000 0.01084 0.01135 1.87336 A41 2.49540 -0.08389 0.00000 -0.13975 -0.14181 2.35359 A42 1.89166 -0.01241 0.00000 0.00307 0.00215 1.89380 A43 1.44966 0.08925 0.00000 0.08373 0.08300 1.53266 A44 1.31029 0.02832 0.00000 0.08655 0.08776 1.39804 A45 2.02038 -0.02305 0.00000 -0.02082 -0.02383 1.99655 A46 2.00261 0.02036 0.00000 0.04385 0.04429 2.04690 A47 2.29927 -0.09582 0.00000 -0.09800 -0.09841 2.20085 A48 1.87673 -0.01128 0.00000 -0.01286 -0.01184 1.86489 A49 1.75232 0.06133 0.00000 0.04003 0.03966 1.79198 A50 1.40260 0.08131 0.00000 0.08109 0.08077 1.48337 A51 1.88603 -0.00698 0.00000 -0.00342 -0.00342 1.88260 A52 2.35272 0.00765 0.00000 -0.00683 -0.00764 2.34508 A53 2.04442 -0.00061 0.00000 0.01059 0.00982 2.05425 A54 1.89417 -0.00784 0.00000 0.00511 0.00449 1.89867 A55 2.34994 0.00689 0.00000 -0.01233 -0.01250 2.33743 A56 2.03888 0.00117 0.00000 0.00638 0.00634 2.04522 A57 1.87557 0.03814 0.00000 0.00689 0.00666 1.88223 D1 -0.01463 0.00367 0.00000 -0.02580 -0.02632 -0.04095 D2 3.10584 0.00107 0.00000 -0.24287 -0.24396 2.86188 D3 2.98465 0.01770 0.00000 0.25688 0.25833 -3.04021 D4 -1.25252 0.03023 0.00000 0.14693 0.14411 -1.10841 D5 2.99582 -0.00855 0.00000 0.00344 0.00204 2.99786 D6 2.03380 0.01623 0.00000 -0.14438 -0.14149 1.89231 D7 1.16397 -0.01893 0.00000 -0.07893 -0.07656 1.08741 D8 3.09024 0.02988 0.00000 0.11744 0.11377 -3.07918 D9 -1.95686 -0.01623 0.00000 0.13389 0.13109 -1.82578 D10 -0.96810 0.00358 0.00000 0.02264 0.02420 -0.94390 D11 1.10909 -0.03906 0.00000 0.05581 0.05569 1.16478 D12 3.11250 0.00305 0.00000 -0.00812 -0.00883 3.10367 D13 0.14537 0.01403 0.00000 0.24214 0.23481 0.38019 D14 -1.98373 0.04986 0.00000 0.21571 0.20958 -1.77415 D15 -0.12471 0.00900 0.00000 0.05679 0.05627 -0.06843 D16 -2.22538 -0.01607 0.00000 0.01819 0.01445 -2.21093 D17 -1.85859 0.02666 0.00000 0.04945 0.05135 -1.80724 D18 -2.60211 0.01889 0.00000 -0.00367 -0.00227 -2.60438 D19 -0.02662 -0.00809 0.00000 0.00103 0.00218 -0.02444 D20 -0.08748 -0.02270 0.00000 -0.01135 -0.01180 -0.09928 D21 1.07506 -0.00110 0.00000 -0.05907 -0.06376 1.01130 D22 -3.09717 0.01082 0.00000 0.01417 0.01695 -3.08022 D23 3.07519 0.02493 0.00000 0.03755 0.03448 3.10966 D24 -0.18241 -0.03128 0.00000 -0.20060 -0.19813 -0.38054 D25 2.02015 -0.04984 0.00000 -0.19741 -0.19640 1.82375 D26 1.16014 -0.00382 0.00000 -0.02319 -0.02024 1.13990 D27 0.02347 0.01015 0.00000 -0.01785 -0.01965 0.00382 D28 -2.24148 0.01092 0.00000 -0.04981 -0.05055 -2.29203 D29 -0.52838 -0.00891 0.00000 0.00405 0.00358 -0.52480 D30 2.11190 -0.00668 0.00000 0.04789 0.04697 2.15887 D31 -1.02275 -0.01875 0.00000 -0.01661 -0.01713 -1.03988 D32 2.29551 -0.02576 0.00000 0.02331 0.02176 2.31726 D33 -2.30267 0.03384 0.00000 -0.01400 -0.01115 -2.31382 D34 0.86196 0.02085 0.00000 0.03431 0.03562 0.89758 D35 -0.02776 0.00895 0.00000 -0.01830 -0.01853 -0.04628 D36 -0.02799 -0.02375 0.00000 -0.03473 -0.03574 -0.06373 D37 3.10807 -0.01408 0.00000 0.01663 0.01594 3.12401 D38 0.03410 0.01059 0.00000 0.03330 0.03426 0.06836 D39 -3.12586 0.02106 0.00000 -0.00550 -0.00388 -3.12974 Item Value Threshold Converged? Maximum Force 0.160988 0.000450 NO RMS Force 0.038492 0.000300 NO Maximum Displacement 0.269893 0.001800 NO RMS Displacement 0.058069 0.001200 NO Predicted change in Energy=-1.936541D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080004 -0.130006 0.034457 2 6 0 -0.131317 -0.083222 1.410005 3 6 0 1.018909 0.091257 2.170147 4 6 0 1.160426 1.407957 1.495841 5 6 0 1.159716 1.425151 -0.122806 6 6 0 1.104597 0.040430 -0.673867 7 1 0 -1.013622 -0.172183 -0.530438 8 1 0 -1.089441 0.041474 1.936731 9 1 0 1.056219 0.082128 3.248424 10 1 0 0.222413 1.667606 2.060949 11 1 0 1.982137 2.119355 1.700518 12 1 0 2.068016 1.963697 -0.451286 13 1 0 0.259979 1.646335 -0.767475 14 1 0 1.155086 -0.131201 -1.759621 15 6 0 3.088202 -0.377322 1.588373 16 6 0 3.070332 -0.392480 0.214096 17 6 0 3.781261 -1.603922 2.065062 18 1 0 4.139172 -0.037237 1.528768 19 6 0 3.750168 -1.645300 -0.212258 20 1 0 4.022818 0.098444 -0.045626 21 8 0 4.214445 -2.322656 0.933945 22 8 0 4.070707 -2.046223 3.161437 23 8 0 4.020767 -2.132788 -1.293708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377300 0.000000 3 C 2.411999 1.389705 0.000000 4 C 2.457568 1.974736 1.486073 0.000000 5 C 1.995031 2.508280 2.656452 1.618739 0.000000 6 C 1.390702 2.425963 2.845758 2.565322 1.491361 7 H 1.092029 2.133470 3.390242 3.365878 2.727826 8 H 2.160328 1.100450 2.121816 2.669000 3.348875 9 H 3.415492 2.194850 1.078961 2.200051 3.630374 10 H 2.725717 1.901118 1.769521 1.125448 2.388746 11 H 3.476752 3.066339 2.293805 1.105978 2.117264 12 H 3.038672 3.534311 3.388004 2.218980 1.105866 13 H 1.978400 2.808184 3.409379 2.447495 1.128736 14 H 2.178110 3.421062 3.938415 3.600982 2.258631 15 C 3.537422 3.237841 2.200000 2.629087 3.145807 16 C 3.166351 3.431676 2.875495 2.920990 2.658522 17 C 4.604905 4.248517 3.242725 4.032890 4.564488 18 H 4.476943 4.272388 3.188090 3.310981 3.707214 19 C 4.126403 4.487511 4.018863 4.352786 4.018223 20 H 4.109957 4.405531 3.732716 3.504886 3.156495 21 O 4.905006 4.911959 4.191255 4.853887 4.949156 22 O 5.538799 4.957610 3.855509 4.814073 5.595584 23 O 4.753050 5.361958 5.094685 5.338539 4.713338 6 7 8 9 10 6 C 0.000000 7 H 2.133689 0.000000 8 H 3.410136 2.477564 0.000000 9 H 3.922810 4.316099 2.515164 0.000000 10 H 3.302297 3.409970 2.093011 2.149202 0.000000 11 H 3.275623 4.382109 3.715909 2.720961 1.852192 12 H 2.162562 3.750298 4.400807 4.272223 3.131333 13 H 1.816885 2.232768 3.421877 4.382714 2.828754 14 H 1.100395 2.493163 4.327902 5.013561 4.324620 15 C 3.037587 4.621299 4.213009 2.663798 3.552155 16 C 2.200000 4.157106 4.523218 3.672744 3.970574 17 C 4.167751 5.637144 5.142717 3.415987 4.834078 18 H 3.750503 5.550659 5.245095 3.532147 4.304730 19 C 3.170775 4.996499 5.557444 4.713564 5.346763 20 H 2.985643 5.066952 5.483446 4.433028 4.619849 21 O 4.223788 5.839660 5.892868 4.595018 5.755748 22 O 5.278398 6.556856 5.699607 3.691150 5.460125 23 O 3.689326 5.456337 6.424747 5.858784 6.334367 11 12 13 14 15 11 H 0.000000 12 H 2.159135 0.000000 13 H 3.046402 1.862710 0.000000 14 H 4.209700 2.633207 2.223781 0.000000 15 C 2.733011 3.268235 4.200482 3.873833 0.000000 16 C 3.114954 2.645551 3.608092 2.762606 1.374477 17 C 4.151209 4.689896 5.566584 4.867639 1.487317 18 H 3.055027 3.494859 4.811993 4.441520 1.106231 19 C 4.577912 3.988939 4.829549 3.379539 2.299618 20 H 3.361172 2.732212 4.132310 3.348791 1.941600 21 O 5.030138 4.989874 5.855383 4.627899 2.341158 22 O 4.883488 5.756909 6.602498 6.031995 2.495010 23 O 5.585886 4.615636 5.357444 3.526408 3.501104 16 17 18 19 20 16 C 0.000000 17 C 2.323594 0.000000 18 H 1.731179 1.694171 0.000000 19 C 1.487788 2.277908 2.401742 0.000000 20 H 1.102584 2.722389 1.584507 1.772779 0.000000 21 O 2.356428 1.408422 2.362757 1.410016 2.618779 22 O 3.524548 1.217147 2.589657 3.412521 3.858386 23 O 2.491078 3.408577 3.517346 1.216717 2.556581 21 22 23 21 O 0.000000 22 O 2.249176 0.000000 23 O 2.244103 4.456265 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 -2.260676 0.614438 -1.052716 2 6 0 -2.214539 -0.762042 -1.064123 3 6 0 -1.322797 -1.461496 -0.259861 4 6 0 -2.031804 -0.860496 0.899674 5 6 0 -2.177576 0.751260 0.935882 6 6 0 -1.461424 1.380464 -0.211021 7 1 0 -3.038072 1.124271 -1.625650 8 1 0 -3.017802 -1.351418 -1.531450 9 1 0 -1.197264 -2.533129 -0.260526 10 1 0 -2.894226 -1.495047 0.552967 11 1 0 -1.764850 -1.058374 1.954552 12 1 0 -1.784440 1.100189 1.908833 13 1 0 -3.087675 1.326735 0.597366 14 1 0 -1.411290 2.475662 -0.305352 15 6 0 0.574549 -0.730415 0.580141 16 6 0 0.454162 0.638775 0.576652 17 6 0 1.889282 -1.090258 -0.014923 18 1 0 1.221105 -0.628950 1.472003 19 6 0 1.698064 1.179524 -0.034748 20 1 0 0.916507 0.924691 1.535913 21 8 0 2.563762 0.105872 -0.327978 22 8 0 2.472533 -2.138825 -0.219306 23 8 0 2.110525 2.302558 -0.256267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3393688 0.6681208 0.5167402 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 410.1826548628 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= 24.394502 Diff= 0.201D+02 RMSDP= 0.188D+00. It= 2 PL= 0.539D-01 DiagD=T ESCF= 10.797700 Diff=-0.136D+02 RMSDP= 0.562D-02. It= 3 PL= 0.191D-01 DiagD=F ESCF= 9.805528 Diff=-0.992D+00 RMSDP= 0.305D-02. It= 4 PL= 0.445D-02 DiagD=F ESCF= 9.615008 Diff=-0.191D+00 RMSDP= 0.517D-03. It= 5 PL= 0.226D-02 DiagD=F ESCF= 9.669972 Diff= 0.550D-01 RMSDP= 0.292D-03. It= 6 PL= 0.105D-02 DiagD=F ESCF= 9.668499 Diff=-0.147D-02 RMSDP= 0.371D-03. It= 7 PL= 0.456D-03 DiagD=F ESCF= 9.666945 Diff=-0.155D-02 RMSDP= 0.733D-04. It= 8 PL= 0.215D-03 DiagD=F ESCF= 9.667537 Diff= 0.592D-03 RMSDP= 0.508D-04. 3-point extrapolation. It= 9 PL= 0.177D-03 DiagD=F ESCF= 9.667499 Diff=-0.379D-04 RMSDP= 0.109D-03. It= 10 PL= 0.665D-03 DiagD=F ESCF= 9.667473 Diff=-0.258D-04 RMSDP= 0.628D-04. It= 11 PL= 0.200D-03 DiagD=F ESCF= 9.667521 Diff= 0.481D-04 RMSDP= 0.453D-04. It= 12 PL= 0.151D-03 DiagD=F ESCF= 9.667491 Diff=-0.301D-04 RMSDP= 0.114D-03. It= 13 PL= 0.183D-04 DiagD=F ESCF= 9.667380 Diff=-0.111D-03 RMSDP= 0.149D-05. It= 14 PL= 0.723D-05 DiagD=F ESCF= 9.667460 Diff= 0.795D-04 RMSDP= 0.900D-06. It= 15 PL= 0.407D-05 DiagD=F ESCF= 9.667460 Diff=-0.150D-07 RMSDP= 0.911D-06. It= 16 PL= 0.106D-05 DiagD=F ESCF= 9.667460 Diff=-0.108D-07 RMSDP= 0.161D-06. It= 17 PL= 0.110D-05 DiagD=F ESCF= 9.667460 Diff= 0.409D-08 RMSDP= 0.102D-06. It= 18 PL= 0.649D-06 DiagD=F ESCF= 9.667460 Diff=-0.200D-09 RMSDP= 0.172D-06. It= 19 PL= 0.225D-06 DiagD=F ESCF= 9.667460 Diff=-0.326D-09 RMSDP= 0.216D-07. Energy= 0.355279554684 NIter= 20. Dipole moment= -3.224141 -0.052301 0.630755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.086650064 -0.101466967 0.059163332 2 6 -0.083921340 -0.102511342 -0.056543324 3 6 0.120616232 0.019382015 0.001108889 4 6 0.037523189 0.076701348 -0.034143246 5 6 0.045453895 0.034015147 0.016499703 6 6 0.107698961 0.000098229 0.003897168 7 1 -0.009024351 -0.006660170 -0.005111807 8 1 -0.006823865 -0.013122300 0.000798985 9 1 0.009045229 -0.014057796 0.012738638 10 1 -0.008136561 0.062426438 -0.012318919 11 1 0.006034268 -0.004275471 0.013164353 12 1 0.001275504 0.009078161 -0.000199195 13 1 -0.005657413 0.056417676 0.016116510 14 1 0.012729920 -0.008275068 0.004661936 15 6 -0.055979250 -0.015921962 0.096758865 16 6 -0.059759253 -0.021416155 -0.132016803 17 6 -0.032892840 -0.039984426 0.013125973 18 1 0.020807850 0.077481778 0.062042605 19 6 -0.021877474 -0.042160618 -0.007537066 20 1 -0.008039012 0.058024693 -0.046802993 21 8 0.007031161 -0.010414393 -0.003072836 22 8 0.005578884 -0.005745838 0.004377001 23 8 0.004966329 -0.007612981 -0.006707769 ------------------------------------------------------------------- Cartesian Forces: Max 0.132016803 RMS 0.045868571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114500581 RMS 0.030909026 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7312816E-02 0.2824942E-01 0.2588661 Update second derivatives using D2CorL and points 1 2 Trust test= 9.89D-01 RLast= 9.44D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.246 Quartic linear search produced a step of 0.45305. Iteration 1 RMS(Cart)= 0.02667416 RMS(Int)= 0.00274025 Iteration 2 RMS(Cart)= 0.00108862 RMS(Int)= 0.00255037 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00255037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00255037 Iteration 1 RMS(Cart)= 0.00030344 RMS(Int)= 0.00020312 Iteration 2 RMS(Cart)= 0.00013228 RMS(Int)= 0.00022672 Iteration 3 RMS(Cart)= 0.00005770 RMS(Int)= 0.00024937 Iteration 4 RMS(Cart)= 0.00002517 RMS(Int)= 0.00026097 Iteration 5 RMS(Cart)= 0.00001098 RMS(Int)= 0.00026630 Iteration 6 RMS(Cart)= 0.00000479 RMS(Int)= 0.00026867 Iteration 7 RMS(Cart)= 0.00000209 RMS(Int)= 0.00026972 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00027018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60272 -0.01889 -0.04336 0.00000 -0.03994 2.56278 R2 2.62805 0.07779 0.03034 0.00000 0.03138 2.65943 R3 2.06364 0.01062 -0.00689 0.00000 -0.00689 2.05675 R4 3.73864 0.06439 0.13622 0.00000 0.13665 3.87529 R5 2.62616 0.07476 0.03516 0.00000 0.03739 2.66355 R6 2.07955 0.00484 0.00029 0.00000 0.00029 2.07984 R7 3.59259 0.08728 0.13394 0.00000 0.13426 3.72685 R8 2.80827 0.04789 0.01331 0.00000 0.01033 2.81860 R9 2.03894 0.00783 0.01090 0.00000 0.01527 2.05421 R10 4.15740 -0.09194 0.00000 0.00000 0.00000 4.15740 R11 3.05897 -0.02507 -0.10634 0.00000 -0.10909 2.94989 R12 2.12679 -0.00502 0.00994 0.00000 0.00987 2.13666 R13 2.09000 0.00417 -0.00605 0.00000 -0.00605 2.08394 R14 4.96825 0.00405 0.06182 0.00000 0.06349 5.03175 R15 2.81826 0.06329 0.01112 0.00000 0.01075 2.82902 R16 2.08978 0.00553 -0.00623 0.00000 -0.00623 2.08356 R17 2.13300 -0.01105 0.01483 0.00000 0.01472 2.14773 R18 2.07945 -0.00273 0.00033 0.00000 0.00033 2.07978 R19 4.15740 -0.10013 0.00000 0.00000 0.00000 4.15740 R20 5.03385 -0.00906 0.00903 0.00000 0.00180 5.03565 R21 2.59739 0.11450 0.02293 0.00000 0.02225 2.61964 R22 2.81062 0.02887 -0.00769 0.00000 -0.00744 2.80319 R23 2.09047 0.04025 0.01346 0.00000 0.01346 2.10393 R24 2.81151 0.03406 -0.00882 0.00000 -0.00900 2.80251 R25 2.08358 0.02992 0.01033 0.00000 0.01033 2.09391 R26 2.66153 0.02994 -0.00062 0.00000 -0.00057 2.66096 R27 2.30007 0.00736 0.00056 0.00000 0.00056 2.30064 R28 2.66454 0.02482 0.00222 0.00000 0.00199 2.66654 R29 2.29926 0.01012 0.00019 0.00000 0.00019 2.29945 A1 2.13679 -0.01197 -0.01370 0.00000 -0.02028 2.11650 A2 2.07841 0.00420 0.01838 0.00000 0.01018 2.08859 A3 2.05952 0.00729 -0.00465 0.00000 -0.01243 2.04709 A4 2.11731 -0.00527 0.00274 0.00000 0.00079 2.11810 A5 2.11102 -0.00150 0.00457 0.00000 -0.00075 2.11026 A6 2.03152 0.00747 -0.01780 0.00000 -0.02278 2.00874 A7 1.51263 0.02952 0.04684 0.00000 0.04724 1.55987 A8 2.18241 -0.01609 -0.01499 0.00000 -0.02618 2.15624 A9 2.22322 0.01161 -0.01826 0.00000 -0.02751 2.19571 A10 2.04616 0.01118 0.04306 0.00000 0.04194 2.08810 A11 2.05228 -0.00253 0.00930 0.00000 0.00627 2.05855 A12 1.46782 0.00680 -0.01039 0.00000 -0.01019 1.45763 A13 2.16120 -0.01053 -0.05223 0.00000 -0.05154 2.10966 A14 2.09356 -0.03348 0.01589 0.00000 0.01534 2.10890 A15 1.75031 0.02348 0.03633 0.00000 0.03600 1.78631 A16 1.61354 0.01002 0.00094 0.00000 0.00062 1.61416 A17 1.95834 0.00689 -0.00514 0.00000 -0.00633 1.95200 A18 2.41904 0.01125 -0.02519 0.00000 -0.02549 2.39355 A19 1.45603 -0.00175 -0.00776 0.00000 -0.00916 1.44687 A20 1.93867 0.00368 0.01685 0.00000 0.01499 1.95367 A21 1.87741 0.01089 0.03042 0.00000 0.03175 1.90916 A22 2.18162 -0.06531 -0.02215 0.00000 -0.02242 2.15920 A23 1.95279 0.00908 -0.00716 0.00000 -0.00862 1.94417 A24 1.51221 0.01412 -0.01160 0.00000 -0.01224 1.49997 A25 1.97103 0.03230 -0.01218 0.00000 -0.01180 1.95923 A26 1.52786 0.02651 0.06569 0.00000 0.06565 1.59351 A27 2.12060 -0.00518 -0.00593 0.00000 -0.01132 2.10928 A28 2.13106 0.01599 -0.00613 0.00000 -0.01331 2.11775 A29 2.10332 0.00627 0.01879 0.00000 0.01529 2.11861 A30 1.57134 -0.01159 0.00291 0.00000 0.00540 1.57675 A31 1.90346 -0.02060 -0.02659 0.00000 -0.02926 1.87420 A32 1.82815 -0.00549 -0.00331 0.00000 -0.00489 1.82326 A33 2.12845 -0.01165 0.01860 0.00000 0.01987 2.14832 A34 2.57246 -0.05081 -0.08466 0.00000 -0.08393 2.48854 A35 0.85725 0.01436 0.01041 0.00000 0.00997 0.86721 A36 1.53355 -0.00312 -0.01210 0.00000 -0.01176 1.52179 A37 2.72131 0.00089 0.01552 0.00000 0.01526 2.73658 A38 2.07826 -0.03525 -0.06469 0.00000 -0.06395 2.01432 A39 2.23329 -0.00239 -0.00175 0.00000 -0.00176 2.23153 A40 1.87336 -0.01185 0.00514 0.00000 0.00546 1.87882 A41 2.35359 -0.06484 -0.06425 0.00000 -0.06538 2.28821 A42 1.89380 -0.01012 0.00097 0.00000 0.00027 1.89407 A43 1.53266 0.07052 0.03760 0.00000 0.03719 1.56985 A44 1.39804 0.02356 0.03976 0.00000 0.04055 1.43860 A45 1.99655 -0.01801 -0.01079 0.00000 -0.01294 1.98362 A46 2.04690 0.01435 0.02007 0.00000 0.02038 2.06728 A47 2.20085 -0.07730 -0.04459 0.00000 -0.04475 2.15610 A48 1.86489 -0.00713 -0.00536 0.00000 -0.00465 1.86024 A49 1.79198 0.04882 0.01797 0.00000 0.01782 1.80980 A50 1.48337 0.06181 0.03659 0.00000 0.03646 1.51983 A51 1.88260 -0.00450 -0.00155 0.00000 -0.00148 1.88112 A52 2.34508 0.00749 -0.00346 0.00000 -0.00404 2.34104 A53 2.05425 -0.00326 0.00445 0.00000 0.00392 2.05816 A54 1.89867 -0.00640 0.00204 0.00000 0.00164 1.90031 A55 2.33743 0.00853 -0.00566 0.00000 -0.00578 2.33165 A56 2.04522 -0.00148 0.00287 0.00000 0.00289 2.04811 A57 1.88223 0.02740 0.00302 0.00000 0.00279 1.88502 D1 -0.04095 0.00302 -0.01192 0.00000 -0.01229 -0.05324 D2 2.86188 0.00759 -0.11053 0.00000 -0.11077 2.75111 D3 -3.04021 0.00639 0.11704 0.00000 0.11749 -2.92272 D4 -1.10841 0.02070 0.06529 0.00000 0.06327 -1.04514 D5 2.99786 -0.00406 0.00092 0.00000 0.00014 2.99800 D6 1.89231 0.01715 -0.06410 0.00000 -0.06177 1.83054 D7 1.08741 -0.01346 -0.03469 0.00000 -0.03280 1.05460 D8 -3.07918 0.01819 0.05154 0.00000 0.04768 -3.03150 D9 -1.82578 -0.01675 0.05939 0.00000 0.05764 -1.76814 D10 -0.94390 0.00465 0.01096 0.00000 0.01187 -0.93204 D11 1.16478 -0.03043 0.02523 0.00000 0.02505 1.18983 D12 3.10367 0.00187 -0.00400 0.00000 -0.00432 3.09935 D13 0.38019 0.01424 0.10638 0.00000 0.10044 0.48063 D14 -1.77415 0.04178 0.09495 0.00000 0.08998 -1.68417 D15 -0.06843 0.00466 0.02550 0.00000 0.02497 -0.04346 D16 -2.21093 -0.01611 0.00654 0.00000 0.00399 -2.20694 D17 -1.80724 0.01844 0.02326 0.00000 0.02442 -1.78282 D18 -2.60438 0.01483 -0.00103 0.00000 -0.00004 -2.60443 D19 -0.02444 -0.00535 0.00099 0.00000 0.00186 -0.02258 D20 -0.09928 -0.02128 -0.00534 0.00000 -0.00552 -0.10479 D21 1.01130 -0.00464 -0.02889 0.00000 -0.03185 0.97945 D22 -3.08022 0.00976 0.00768 0.00000 0.00936 -3.07086 D23 3.10966 0.01796 0.01562 0.00000 0.01352 3.12319 D24 -0.38054 -0.02777 -0.08976 0.00000 -0.08755 -0.46809 D25 1.82375 -0.04224 -0.08898 0.00000 -0.08793 1.73583 D26 1.13990 -0.00424 -0.00917 0.00000 -0.00698 1.13292 D27 0.00382 0.00755 -0.00890 0.00000 -0.01014 -0.00632 D28 -2.29203 0.00876 -0.02290 0.00000 -0.02339 -2.31542 D29 -0.52480 -0.00624 0.00162 0.00000 0.00123 -0.52357 D30 2.15887 -0.00638 0.02128 0.00000 0.02071 2.17958 D31 -1.03988 -0.01270 -0.00776 0.00000 -0.00814 -1.04802 D32 2.31726 -0.02139 0.00986 0.00000 0.00854 2.32580 D33 -2.31382 0.02683 -0.00505 0.00000 -0.00295 -2.31677 D34 0.89758 0.01494 0.01614 0.00000 0.01713 0.91471 D35 -0.04628 0.00694 -0.00839 0.00000 -0.00854 -0.05482 D36 -0.06373 -0.01662 -0.01619 0.00000 -0.01698 -0.08071 D37 3.12401 -0.01193 0.00722 0.00000 0.00671 3.13072 D38 0.06836 0.00701 0.01552 0.00000 0.01622 0.08457 D39 -3.12974 0.01714 -0.00176 0.00000 -0.00054 -3.13028 Item Value Threshold Converged? Maximum Force 0.114501 0.000450 NO RMS Force 0.028647 0.000300 NO Maximum Displacement 0.126532 0.001800 NO RMS Displacement 0.026918 0.001200 NO Predicted change in Energy=-6.694550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087703 -0.196963 0.044941 2 6 0 -0.130470 -0.134461 1.398990 3 6 0 1.027600 0.128963 2.158033 4 6 0 1.164233 1.441921 1.463652 5 6 0 1.176062 1.446212 -0.097310 6 6 0 1.102047 0.061304 -0.660970 7 1 0 -1.015584 -0.196554 -0.523935 8 1 0 -1.082013 0.027970 1.927677 9 1 0 1.055831 0.089650 3.243998 10 1 0 0.223743 1.697822 2.036720 11 1 0 1.992724 2.127619 1.707651 12 1 0 2.072848 1.978623 -0.455050 13 1 0 0.261311 1.667480 -0.734464 14 1 0 1.166321 -0.120756 -1.744473 15 6 0 3.086747 -0.396072 1.588596 16 6 0 3.069986 -0.409459 0.202510 17 6 0 3.770229 -1.623980 2.063481 18 1 0 4.127441 -0.000840 1.571140 19 6 0 3.744077 -1.662085 -0.216880 20 1 0 4.003066 0.119165 -0.076219 21 8 0 4.213159 -2.334701 0.931452 22 8 0 4.067070 -2.058215 3.161432 23 8 0 4.022260 -2.143352 -1.299305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356165 0.000000 3 C 2.411491 1.409491 0.000000 4 C 2.503204 2.040936 1.491540 0.000000 5 C 2.077827 2.538596 2.616057 1.561012 0.000000 6 C 1.407309 2.408498 2.820797 2.534559 1.497051 7 H 1.088385 2.117764 3.387258 3.374419 2.772004 8 H 2.141015 1.100603 2.124555 2.694476 3.348266 9 H 3.409367 2.204902 1.087044 2.238308 3.608193 10 H 2.766658 1.972164 1.766981 1.130670 2.350384 11 H 3.535034 3.117729 2.264715 1.102776 2.095027 12 H 3.106630 3.571723 3.367787 2.189760 1.102572 13 H 2.050715 2.819949 3.364635 2.387019 1.136527 14 H 2.186409 3.400473 3.912947 3.568477 2.273462 15 C 3.535484 3.233400 2.200001 2.662685 3.144361 16 C 3.168751 3.427843 2.878421 2.941085 2.668400 17 C 4.581978 4.227963 3.256342 4.068263 4.563420 18 H 4.487225 4.263484 3.157579 3.297532 3.686234 19 C 4.110678 4.467302 4.028314 4.372029 4.033672 20 H 4.104754 4.396213 3.720937 3.489965 3.123051 21 O 4.883978 4.891499 4.209741 4.882833 4.957582 22 O 5.517148 4.942305 3.876717 4.853852 5.590916 23 O 4.742069 5.344306 5.107307 5.353170 4.736096 6 7 8 9 10 6 C 0.000000 7 H 2.137670 0.000000 8 H 3.387082 2.462768 0.000000 9 H 3.905345 4.309292 2.511351 0.000000 10 H 3.275232 3.417828 2.122568 2.176261 0.000000 11 H 3.267006 4.408138 3.729738 2.718722 1.849947 12 H 2.158928 3.778168 4.408581 4.276155 3.115599 13 H 1.814398 2.269231 3.402868 4.353042 2.771605 14 H 1.100570 2.501233 4.308342 4.994129 4.300360 15 C 3.034596 4.618627 4.203968 2.664752 3.575192 16 C 2.200000 4.155109 4.517371 3.681926 3.988240 17 C 4.169174 5.624613 5.127537 3.420249 4.859285 18 H 3.760211 5.556829 5.221720 3.498776 4.282648 19 C 3.185531 4.989633 5.544958 4.719419 5.362876 20 H 2.959931 5.048462 5.466438 4.439696 4.608682 21 O 4.237413 5.833487 5.883326 4.603701 5.779126 22 O 5.281523 6.548365 5.690991 3.699689 5.490351 23 O 3.714245 5.456289 6.417293 5.867503 6.349205 11 12 13 14 15 11 H 0.000000 12 H 2.169308 0.000000 13 H 3.028770 1.859180 0.000000 14 H 4.201820 2.625223 2.244314 0.000000 15 C 2.753194 3.292971 4.199755 3.856577 0.000000 16 C 3.140495 2.670132 3.616663 2.738254 1.386252 17 C 4.166609 4.711990 5.565493 4.851859 1.483382 18 H 3.017613 3.499296 4.800632 4.447010 1.113354 19 C 4.597055 4.013040 4.845983 3.369579 2.301003 20 H 3.355227 2.706813 4.102596 3.299660 1.968938 21 O 5.044315 5.010797 5.865989 4.620103 2.336434 22 O 4.892606 5.775113 6.598683 6.019635 2.489491 23 O 5.603748 4.637203 5.383885 3.527812 3.502591 16 17 18 19 20 16 C 0.000000 17 C 2.329939 0.000000 18 H 1.777169 1.733373 0.000000 19 C 1.483023 2.280830 2.470570 0.000000 20 H 1.108048 2.769672 1.656400 1.805467 0.000000 21 O 2.354731 1.408120 2.421457 1.411070 2.661015 22 O 3.530976 1.217445 2.601051 3.416758 3.902239 23 O 2.483678 3.411979 3.583417 1.216818 2.572021 21 22 23 21 O 0.000000 22 O 2.251799 0.000000 23 O 2.247073 4.461775 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 -2.223655 0.612353 -1.116111 2 6 0 -2.184564 -0.743242 -1.111905 3 6 0 -1.344365 -1.450059 -0.228083 4 6 0 -2.061241 -0.829796 0.923462 5 6 0 -2.181294 0.726206 0.958162 6 6 0 -1.474158 1.367557 -0.195003 7 1 0 -3.017739 1.126720 -1.654107 8 1 0 -3.003440 -1.333808 -1.550084 9 1 0 -1.210154 -2.528311 -0.260058 10 1 0 -2.922447 -1.469622 0.566585 11 1 0 -1.776275 -1.067556 1.961912 12 1 0 -1.800342 1.101260 1.922463 13 1 0 -3.099955 1.295993 0.607307 14 1 0 -1.403744 2.461990 -0.287270 15 6 0 0.576294 -0.734235 0.571086 16 6 0 0.457816 0.646944 0.571935 17 6 0 1.886112 -1.094479 -0.024752 18 1 0 1.181378 -0.681847 1.504192 19 6 0 1.701777 1.178865 -0.035502 20 1 0 0.876661 0.945542 1.553352 21 8 0 2.567847 0.101746 -0.319854 22 8 0 2.469437 -2.145567 -0.217403 23 8 0 2.120183 2.302442 -0.243247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3323941 0.6649189 0.5176558 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 409.4360014024 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= 22.164680 Diff= 0.178D+02 RMSDP= 0.188D+00. It= 2 PL= 0.533D-01 DiagD=T ESCF= 8.938344 Diff=-0.132D+02 RMSDP= 0.537D-02. It= 3 PL= 0.191D-01 DiagD=F ESCF= 8.000387 Diff=-0.938D+00 RMSDP= 0.273D-02. It= 4 PL= 0.459D-02 DiagD=F ESCF= 7.836924 Diff=-0.163D+00 RMSDP= 0.376D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= 7.885356 Diff= 0.484D-01 RMSDP= 0.174D-03. It= 6 PL= 0.813D-03 DiagD=F ESCF= 7.884730 Diff=-0.626D-03 RMSDP= 0.181D-03. It= 7 PL= 0.224D-03 DiagD=F ESCF= 7.884291 Diff=-0.439D-03 RMSDP= 0.271D-04. It= 8 PL= 0.788D-04 DiagD=F ESCF= 7.884476 Diff= 0.185D-03 RMSDP= 0.174D-04. It= 9 PL= 0.687D-04 DiagD=F ESCF= 7.884471 Diff=-0.455D-05 RMSDP= 0.242D-04. It= 10 PL= 0.182D-04 DiagD=F ESCF= 7.884465 Diff=-0.608D-05 RMSDP= 0.442D-05. It= 11 PL= 0.186D-04 DiagD=F ESCF= 7.884467 Diff= 0.234D-05 RMSDP= 0.304D-05. 3-point extrapolation. It= 12 PL= 0.114D-04 DiagD=F ESCF= 7.884467 Diff=-0.138D-06 RMSDP= 0.561D-05. It= 13 PL= 0.444D-04 DiagD=F ESCF= 7.884467 Diff=-0.145D-06 RMSDP= 0.413D-05. It= 14 PL= 0.160D-04 DiagD=F ESCF= 7.884467 Diff= 0.254D-06 RMSDP= 0.287D-05. It= 15 PL= 0.109D-04 DiagD=F ESCF= 7.884467 Diff=-0.123D-06 RMSDP= 0.654D-05. It= 16 PL= 0.531D-06 DiagD=F ESCF= 7.884467 Diff=-0.375D-06 RMSDP= 0.554D-07. It= 17 PL= 0.263D-06 DiagD=F ESCF= 7.884467 Diff= 0.262D-06 RMSDP= 0.359D-07. Energy= 0.289754502678 NIter= 18. Dipole moment= -3.266035 -0.069815 0.663533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059949677 -0.080361764 0.031569247 2 6 -0.062759910 -0.085278299 -0.023825256 3 6 0.106611895 0.008537038 -0.006313807 4 6 0.029413068 0.061517105 -0.009958959 5 6 0.028222529 0.021943692 -0.003860389 6 6 0.097488327 -0.005661125 0.010356734 7 1 -0.010538305 -0.010206441 -0.007478056 8 1 -0.006973166 -0.015608479 0.002785090 9 1 0.008789449 -0.009313937 0.005680823 10 1 -0.007073741 0.058051959 -0.014713363 11 1 0.007379937 -0.000324008 0.012837255 12 1 0.004018367 0.009865236 -0.001115646 13 1 -0.002633277 0.052116176 0.017454746 14 1 0.011563869 -0.005417874 0.004948316 15 6 -0.052159280 -0.005315809 0.083191926 16 6 -0.055653426 -0.013139070 -0.115796961 17 6 -0.028453323 -0.035395822 0.010654806 18 1 0.008645167 0.068182398 0.055725682 19 6 -0.018230974 -0.038121578 -0.006436395 20 1 -0.012849264 0.050409662 -0.039958794 21 8 0.005634717 -0.011113093 -0.003133850 22 8 0.004740547 -0.006672553 0.003531509 23 8 0.004766470 -0.008693413 -0.006144658 ------------------------------------------------------------------- Cartesian Forces: Max 0.115796961 RMS 0.038222953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097750955 RMS 0.026746771 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3218617E-02 0.7847441E-02 0.4101485 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.502 Quartic linear search produced a step of 1.00374. Iteration 1 RMS(Cart)= 0.02731724 RMS(Int)= 0.00194106 Iteration 2 RMS(Cart)= 0.00113600 RMS(Int)= 0.00164269 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00164269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164269 Iteration 1 RMS(Cart)= 0.00019947 RMS(Int)= 0.00013440 Iteration 2 RMS(Cart)= 0.00008746 RMS(Int)= 0.00015004 Iteration 3 RMS(Cart)= 0.00003856 RMS(Int)= 0.00016525 Iteration 4 RMS(Cart)= 0.00001701 RMS(Int)= 0.00017314 Iteration 5 RMS(Cart)= 0.00000751 RMS(Int)= 0.00017681 Iteration 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.00017846 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00017920 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00017953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56278 0.00270 -0.04009 0.00000 -0.03777 2.52501 R2 2.65943 0.05827 0.03150 0.00000 0.03231 2.69174 R3 2.05675 0.01289 -0.00691 0.00000 -0.00691 2.04984 R4 3.87529 0.05665 0.13717 0.00000 0.13742 4.01271 R5 2.66355 0.05420 0.03753 0.00000 0.03896 2.70251 R6 2.07984 0.00506 0.00029 0.00000 0.00029 2.08013 R7 3.72685 0.07570 0.13476 0.00000 0.13487 3.86172 R8 2.81860 0.03958 0.01037 0.00000 0.00841 2.82701 R9 2.05421 0.00252 0.01533 0.00000 0.01819 2.07241 R10 4.15740 -0.08423 0.00000 0.00000 0.00000 4.15740 R11 2.94989 -0.00700 -0.10950 0.00000 -0.11132 2.83857 R12 2.13666 -0.00545 0.00990 0.00000 0.00988 2.14654 R13 2.08394 0.00818 -0.00607 0.00000 -0.00607 2.07787 R14 5.03175 0.00621 0.06373 0.00000 0.06484 5.09658 R15 2.82902 0.05245 0.01079 0.00000 0.01056 2.83958 R16 2.08356 0.00839 -0.00625 0.00000 -0.00625 2.07731 R17 2.14773 -0.01186 0.01478 0.00000 0.01472 2.16244 R18 2.07978 -0.00330 0.00033 0.00000 0.00033 2.08011 R19 4.15740 -0.09245 0.00000 0.00000 0.00000 4.15740 R20 5.03565 -0.00887 0.00181 0.00000 -0.00290 5.03275 R21 2.61964 0.09775 0.02233 0.00000 0.02185 2.64148 R22 2.80319 0.02819 -0.00746 0.00000 -0.00728 2.79590 R23 2.10393 0.03141 0.01351 0.00000 0.01351 2.11744 R24 2.80251 0.03400 -0.00904 0.00000 -0.00916 2.79335 R25 2.09391 0.02328 0.01036 0.00000 0.01036 2.10427 R26 2.66096 0.02647 -0.00057 0.00000 -0.00056 2.66041 R27 2.30064 0.00672 0.00056 0.00000 0.00056 2.30120 R28 2.66654 0.02113 0.00200 0.00000 0.00182 2.66835 R29 2.29945 0.00999 0.00019 0.00000 0.00019 2.29964 A1 2.11650 -0.00858 -0.02036 0.00000 -0.02445 2.09206 A2 2.08859 0.00328 0.01022 0.00000 0.00480 2.09339 A3 2.04709 0.00585 -0.01248 0.00000 -0.01753 2.02956 A4 2.11810 -0.00536 0.00079 0.00000 -0.00038 2.11772 A5 2.11026 0.00010 -0.00076 0.00000 -0.00391 2.10635 A6 2.00874 0.00724 -0.02286 0.00000 -0.02585 1.98289 A7 1.55987 0.02541 0.04742 0.00000 0.04783 1.60770 A8 2.15624 -0.01512 -0.02627 0.00000 -0.03288 2.12336 A9 2.19571 0.00698 -0.02761 0.00000 -0.03291 2.16280 A10 2.08810 0.00771 0.04210 0.00000 0.04141 2.12951 A11 2.05855 -0.00430 0.00630 0.00000 0.00439 2.06294 A12 1.45763 0.00878 -0.01023 0.00000 -0.01001 1.44762 A13 2.10966 -0.00845 -0.05174 0.00000 -0.05126 2.05840 A14 2.10890 -0.03044 0.01540 0.00000 0.01503 2.12392 A15 1.78631 0.02136 0.03614 0.00000 0.03594 1.82225 A16 1.61416 0.00640 0.00062 0.00000 0.00038 1.61454 A17 1.95200 0.00560 -0.00636 0.00000 -0.00711 1.94489 A18 2.39355 0.01236 -0.02559 0.00000 -0.02581 2.36774 A19 1.44687 -0.00003 -0.00920 0.00000 -0.01010 1.43677 A20 1.95367 0.00338 0.01505 0.00000 0.01379 1.96746 A21 1.90916 0.00904 0.03187 0.00000 0.03269 1.94185 A22 2.15920 -0.05802 -0.02250 0.00000 -0.02264 2.13656 A23 1.94417 0.00676 -0.00865 0.00000 -0.00958 1.93459 A24 1.49997 0.01636 -0.01229 0.00000 -0.01267 1.48730 A25 1.95923 0.02739 -0.01185 0.00000 -0.01161 1.94762 A26 1.59351 0.02018 0.06590 0.00000 0.06624 1.65975 A27 2.10928 -0.00277 -0.01136 0.00000 -0.01476 2.09453 A28 2.11775 0.00992 -0.01336 0.00000 -0.01797 2.09978 A29 2.11861 0.00296 0.01534 0.00000 0.01295 2.13155 A30 1.57675 -0.00737 0.00542 0.00000 0.00711 1.58386 A31 1.87420 -0.01667 -0.02937 0.00000 -0.03105 1.84315 A32 1.82326 -0.00272 -0.00491 0.00000 -0.00587 1.81739 A33 2.14832 -0.01098 0.01994 0.00000 0.02075 2.16907 A34 2.48854 -0.04557 -0.08424 0.00000 -0.08396 2.40458 A35 0.86721 0.01056 0.01001 0.00000 0.00975 0.87696 A36 1.52179 -0.00026 -0.01180 0.00000 -0.01153 1.51026 A37 2.73658 -0.00110 0.01532 0.00000 0.01513 2.75171 A38 2.01432 -0.03107 -0.06419 0.00000 -0.06364 1.95068 A39 2.23153 -0.00119 -0.00177 0.00000 -0.00173 2.22980 A40 1.87882 -0.01020 0.00548 0.00000 0.00564 1.88446 A41 2.28821 -0.05757 -0.06563 0.00000 -0.06621 2.22199 A42 1.89407 -0.00958 0.00027 0.00000 -0.00022 1.89386 A43 1.56985 0.06220 0.03733 0.00000 0.03711 1.60696 A44 1.43860 0.02220 0.04070 0.00000 0.04119 1.47979 A45 1.98362 -0.01482 -0.01298 0.00000 -0.01447 1.96914 A46 2.06728 0.01099 0.02045 0.00000 0.02071 2.08800 A47 2.15610 -0.06965 -0.04492 0.00000 -0.04497 2.11113 A48 1.86024 -0.00599 -0.00467 0.00000 -0.00420 1.85604 A49 1.80980 0.04326 0.01789 0.00000 0.01785 1.82764 A50 1.51983 0.05500 0.03660 0.00000 0.03656 1.55639 A51 1.88112 -0.00295 -0.00148 0.00000 -0.00140 1.87973 A52 2.34104 0.00746 -0.00406 0.00000 -0.00446 2.33658 A53 2.05816 -0.00474 0.00393 0.00000 0.00358 2.06174 A54 1.90031 -0.00542 0.00165 0.00000 0.00141 1.90172 A55 2.33165 0.00921 -0.00580 0.00000 -0.00587 2.32578 A56 2.04811 -0.00299 0.00290 0.00000 0.00294 2.05105 A57 1.88502 0.02316 0.00280 0.00000 0.00259 1.88762 D1 -0.05324 0.00357 -0.01234 0.00000 -0.01254 -0.06579 D2 2.75111 0.01192 -0.11118 0.00000 -0.11098 2.64013 D3 -2.92272 0.00027 0.11793 0.00000 0.11784 -2.80488 D4 -1.04514 0.01519 0.06350 0.00000 0.06210 -0.98304 D5 2.99800 -0.00290 0.00014 0.00000 -0.00029 2.99770 D6 1.83054 0.01810 -0.06200 0.00000 -0.06025 1.77029 D7 1.05460 -0.01067 -0.03293 0.00000 -0.03149 1.02311 D8 -3.03150 0.01280 0.04786 0.00000 0.04451 -2.98699 D9 -1.76814 -0.01743 0.05785 0.00000 0.05691 -1.71122 D10 -0.93204 0.00464 0.01191 0.00000 0.01240 -0.91964 D11 1.18983 -0.02629 0.02514 0.00000 0.02497 1.21480 D12 3.09935 0.00147 -0.00434 0.00000 -0.00436 3.09499 D13 0.48063 0.01251 0.10082 0.00000 0.09640 0.57703 D14 -1.68417 0.03689 0.09031 0.00000 0.08662 -1.59755 D15 -0.04346 0.00209 0.02506 0.00000 0.02461 -0.01885 D16 -2.20694 -0.01547 0.00401 0.00000 0.00235 -2.20459 D17 -1.78282 0.01288 0.02451 0.00000 0.02520 -1.75762 D18 -2.60443 0.01359 -0.00004 0.00000 0.00064 -2.60378 D19 -0.02258 -0.00357 0.00186 0.00000 0.00246 -0.02013 D20 -0.10479 -0.02004 -0.00554 0.00000 -0.00554 -0.11034 D21 0.97945 -0.00499 -0.03197 0.00000 -0.03375 0.94571 D22 -3.07086 0.00893 0.00940 0.00000 0.01032 -3.06053 D23 3.12319 0.01416 0.01357 0.00000 0.01220 3.13538 D24 -0.46809 -0.02400 -0.08788 0.00000 -0.08601 -0.55410 D25 1.73583 -0.03722 -0.08826 0.00000 -0.08729 1.64854 D26 1.13292 -0.00463 -0.00701 0.00000 -0.00546 1.12746 D27 -0.00632 0.00665 -0.01018 0.00000 -0.01093 -0.01726 D28 -2.31542 0.00881 -0.02347 0.00000 -0.02374 -2.33916 D29 -0.52357 -0.00486 0.00124 0.00000 0.00098 -0.52259 D30 2.17958 -0.00628 0.02079 0.00000 0.02042 2.20000 D31 -1.04802 -0.01002 -0.00817 0.00000 -0.00843 -1.05644 D32 2.32580 -0.01987 0.00857 0.00000 0.00757 2.33338 D33 -2.31677 0.02350 -0.00296 0.00000 -0.00149 -2.31826 D34 0.91471 0.01222 0.01719 0.00000 0.01791 0.93261 D35 -0.05482 0.00608 -0.00857 0.00000 -0.00869 -0.06351 D36 -0.08071 -0.01338 -0.01704 0.00000 -0.01760 -0.09831 D37 3.13072 -0.01103 0.00674 0.00000 0.00638 3.13710 D38 0.08457 0.00534 0.01628 0.00000 0.01676 0.10133 D39 -3.13028 0.01527 -0.00054 0.00000 0.00033 -3.12995 Item Value Threshold Converged? Maximum Force 0.097751 0.000450 NO RMS Force 0.024492 0.000300 NO Maximum Displacement 0.129856 0.001800 NO RMS Displacement 0.027663 0.001200 NO Predicted change in Energy=-5.063468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090805 -0.265680 0.055377 2 6 0 -0.125493 -0.185948 1.388725 3 6 0 1.036766 0.167949 2.143124 4 6 0 1.168537 1.476812 1.430737 5 6 0 1.191578 1.468279 -0.071167 6 6 0 1.099397 0.082717 -0.645318 7 1 0 -1.013253 -0.222946 -0.513743 8 1 0 -1.071006 0.015840 1.914988 9 1 0 1.056387 0.097067 3.237325 10 1 0 0.225416 1.728431 2.011663 11 1 0 2.002337 2.135528 1.713411 12 1 0 2.075255 1.994491 -0.459240 13 1 0 0.261094 1.687335 -0.700191 14 1 0 1.178078 -0.109453 -1.726301 15 6 0 3.084519 -0.414697 1.588838 16 6 0 3.069520 -0.426138 0.191153 17 6 0 3.757772 -1.644489 2.061431 18 1 0 4.110716 0.034503 1.614662 19 6 0 3.737537 -1.678445 -0.221747 20 1 0 3.981492 0.139431 -0.106160 21 8 0 4.211011 -2.346678 0.928524 22 8 0 4.061247 -2.071287 3.160815 23 8 0 4.022882 -2.153328 -1.305240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336180 0.000000 3 C 2.412081 1.430107 0.000000 4 C 2.552221 2.107380 1.495989 0.000000 5 C 2.160355 2.569520 2.572530 1.502105 0.000000 6 C 1.424407 2.389533 2.790447 2.501657 1.502641 7 H 1.084728 2.099732 3.378508 3.380885 2.813787 8 H 2.120896 1.100757 2.125531 2.717442 3.342705 9 H 3.401827 2.212297 1.096670 2.275969 3.583939 10 H 2.811322 2.043536 1.763711 1.135897 2.310698 11 H 3.591117 3.165807 2.233462 1.099561 2.070572 12 H 3.172542 3.607296 3.344700 2.159200 1.099265 13 H 2.123437 2.832351 3.315817 2.325645 1.144315 14 H 2.192908 3.377652 3.881928 3.533159 2.286676 15 C 3.529361 3.224368 2.200001 2.696997 3.143953 16 C 3.167307 3.420523 2.880142 2.961676 2.680353 17 C 4.553780 4.202335 3.270395 4.104197 4.563184 18 H 4.491576 4.247954 3.121899 3.281844 3.663208 19 C 4.090099 4.443441 4.036824 4.391596 4.050488 20 H 4.095584 4.382679 3.705604 3.473234 3.090417 21 O 4.857835 4.866806 4.227817 4.912020 4.966916 22 O 5.490309 4.921747 3.898379 4.893869 5.586522 23 O 4.726194 5.323255 5.118245 5.367567 4.759754 6 7 8 9 10 6 C 0.000000 7 H 2.138699 0.000000 8 H 3.357125 2.441125 0.000000 9 H 3.882908 4.296083 2.506187 0.000000 10 H 3.245268 3.423427 2.150122 2.203205 0.000000 11 H 3.254680 4.429041 3.738870 2.715227 1.847195 12 H 2.154485 3.802483 4.410326 4.278190 3.098072 13 H 1.811232 2.303887 3.377507 4.320356 2.712400 14 H 1.100746 2.507011 4.281712 4.969410 4.272909 15 C 3.029783 4.609702 4.190480 2.663218 3.598089 16 C 2.200000 4.148156 4.506762 3.688578 4.005664 17 C 4.168535 5.604907 5.108349 3.422459 4.884322 18 H 3.765352 5.554408 5.190451 3.459172 4.257059 19 C 3.200139 4.977323 5.527959 4.722943 5.378654 20 H 2.932640 5.024432 5.443165 4.442626 4.595454 21 O 4.249833 5.820937 5.869779 4.610217 5.802126 22 O 5.281944 6.532173 5.678750 3.706318 5.520145 23 O 3.739272 5.451192 6.404909 5.873608 6.363226 11 12 13 14 15 11 H 0.000000 12 H 2.178445 0.000000 13 H 3.009698 1.855689 0.000000 14 H 4.189387 2.614756 2.263229 0.000000 15 C 2.773137 3.319251 4.198800 3.836383 0.000000 16 C 3.165167 2.696482 3.626088 2.711913 1.397813 17 C 4.182249 4.735697 5.563665 4.833019 1.479528 18 H 2.978141 3.505099 4.786437 4.447822 1.120503 19 C 4.615425 4.038569 4.862411 3.358013 2.302544 20 H 3.348477 2.683216 4.073111 3.247450 1.996156 21 O 5.058109 5.033199 5.876037 4.609984 2.331856 22 O 4.902182 5.794783 6.593616 6.003778 2.483827 23 O 5.620422 4.659760 5.409974 3.528119 3.504148 16 17 18 19 20 16 C 0.000000 17 C 2.335811 0.000000 18 H 1.822816 1.772903 0.000000 19 C 1.478177 2.283520 2.538868 0.000000 20 H 1.113533 2.816180 1.728854 1.837811 0.000000 21 O 2.352699 1.407826 2.480094 1.412032 2.702589 22 O 3.536797 1.217743 2.612927 3.420648 3.945473 23 O 2.476142 3.415212 3.649678 1.216920 2.587711 21 22 23 21 O 0.000000 22 O 2.254194 0.000000 23 O 2.249995 4.466973 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 -2.179987 0.610867 -1.180299 2 6 0 -2.149460 -0.724800 -1.159342 3 6 0 -1.366848 -1.435835 -0.196455 4 6 0 -2.092134 -0.798046 0.945984 5 6 0 -2.187482 0.700684 0.978175 6 6 0 -1.486879 1.351984 -0.180658 7 1 0 -2.990294 1.126055 -1.684896 8 1 0 -2.985697 -1.312279 -1.568295 9 1 0 -1.222550 -2.521099 -0.260228 10 1 0 -2.951616 -1.442900 0.577585 11 1 0 -1.790740 -1.074996 1.966520 12 1 0 -1.820751 1.102988 1.933185 13 1 0 -3.113326 1.264462 0.611537 14 1 0 -1.395598 2.445288 -0.270090 15 6 0 0.576761 -0.738224 0.562309 16 6 0 0.460869 0.654765 0.567782 17 6 0 1.882046 -1.098621 -0.033803 18 1 0 1.136157 -0.736148 1.533185 19 6 0 1.705188 1.178040 -0.034596 20 1 0 0.834189 0.965738 1.569722 21 8 0 2.571516 0.097438 -0.309570 22 8 0 2.465091 -2.152254 -0.214948 23 8 0 2.129366 2.302066 -0.228332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258866 0.6621494 0.5189864 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 408.8598304444 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= 20.760431 Diff= 0.164D+02 RMSDP= 0.188D+00. It= 2 PL= 0.531D-01 DiagD=T ESCF= 7.580428 Diff=-0.132D+02 RMSDP= 0.535D-02. It= 3 PL= 0.188D-01 DiagD=F ESCF= 6.647216 Diff=-0.933D+00 RMSDP= 0.269D-02. It= 4 PL= 0.465D-02 DiagD=F ESCF= 6.486836 Diff=-0.160D+00 RMSDP= 0.362D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= 6.534235 Diff= 0.474D-01 RMSDP= 0.164D-03. It= 6 PL= 0.839D-03 DiagD=F ESCF= 6.533666 Diff=-0.569D-03 RMSDP= 0.165D-03. It= 7 PL= 0.192D-03 DiagD=F ESCF= 6.533291 Diff=-0.375D-03 RMSDP= 0.219D-04. It= 8 PL= 0.642D-04 DiagD=F ESCF= 6.533453 Diff= 0.162D-03 RMSDP= 0.133D-04. It= 9 PL= 0.525D-04 DiagD=F ESCF= 6.533450 Diff=-0.271D-05 RMSDP= 0.168D-04. It= 10 PL= 0.151D-04 DiagD=F ESCF= 6.533447 Diff=-0.303D-05 RMSDP= 0.334D-05. It= 11 PL= 0.144D-04 DiagD=F ESCF= 6.533448 Diff= 0.104D-05 RMSDP= 0.224D-05. 3-point extrapolation. It= 12 PL= 0.865D-05 DiagD=F ESCF= 6.533448 Diff=-0.754D-07 RMSDP= 0.397D-05. It= 13 PL= 0.348D-04 DiagD=F ESCF= 6.533448 Diff=-0.898D-07 RMSDP= 0.317D-05. It= 14 PL= 0.127D-04 DiagD=F ESCF= 6.533448 Diff= 0.154D-06 RMSDP= 0.215D-05. It= 15 PL= 0.855D-05 DiagD=F ESCF= 6.533448 Diff=-0.692D-07 RMSDP= 0.460D-05. It= 16 PL= 0.530D-06 DiagD=F ESCF= 6.533448 Diff=-0.188D-06 RMSDP= 0.607D-07. It= 17 PL= 0.318D-06 DiagD=F ESCF= 6.533448 Diff= 0.130D-06 RMSDP= 0.388D-07. Energy= 0.240104492457 NIter= 18. Dipole moment= -3.313398 -0.084753 0.699873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033595589 -0.055508092 0.002763050 2 6 -0.042364169 -0.063989077 0.010277909 3 6 0.092952841 -0.006787022 -0.010586405 4 6 0.020728315 0.046233355 0.026183028 5 6 0.009883119 0.008241235 -0.035727628 6 6 0.089398009 -0.014738074 0.014199642 7 1 -0.012586062 -0.013918207 -0.010317840 8 1 -0.007492319 -0.018336669 0.005171829 9 1 0.008669149 -0.004277228 -0.001701088 10 1 -0.006278896 0.054213098 -0.016518861 11 1 0.009177083 0.003918189 0.012883349 12 1 0.006937709 0.010773974 -0.002398179 13 1 -0.000073047 0.048293255 0.017743840 14 1 0.010362003 -0.002607794 0.004986678 15 6 -0.048741621 0.006235882 0.070768190 16 6 -0.052246028 -0.004131127 -0.100331907 17 6 -0.024058520 -0.031031433 0.008742861 18 1 -0.001875052 0.058625891 0.049209786 19 6 -0.014709512 -0.034651058 -0.005809468 20 1 -0.016894970 0.042965326 -0.033402112 21 8 0.004262501 -0.012093639 -0.003246847 22 8 0.003932066 -0.007636160 0.002774531 23 8 0.004612990 -0.009794624 -0.005664357 ------------------------------------------------------------------- Cartesian Forces: Max 0.100331907 RMS 0.032388818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086421784 RMS 0.023392970 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2368421E-02 0.6012563E-02 0.3939121 Update second derivatives using D2CorL and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.514 Quartic linear search produced a step of 1.00191. Iteration 1 RMS(Cart)= 0.02809927 RMS(Int)= 0.00198008 Iteration 2 RMS(Cart)= 0.00115972 RMS(Int)= 0.00167853 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00167852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167852 Iteration 1 RMS(Cart)= 0.00020623 RMS(Int)= 0.00014072 Iteration 2 RMS(Cart)= 0.00009122 RMS(Int)= 0.00015714 Iteration 3 RMS(Cart)= 0.00004067 RMS(Int)= 0.00017330 Iteration 4 RMS(Cart)= 0.00001815 RMS(Int)= 0.00018179 Iteration 5 RMS(Cart)= 0.00000810 RMS(Int)= 0.00018579 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00018761 Iteration 7 RMS(Cart)= 0.00000162 RMS(Int)= 0.00018843 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00018880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52501 0.02826 -0.03784 0.00000 -0.03538 2.48963 R2 2.69174 0.03890 0.03237 0.00000 0.03331 2.72505 R3 2.04984 0.01557 -0.00692 0.00000 -0.00692 2.04291 R4 4.01271 0.04875 0.13769 0.00000 0.13790 4.15062 R5 2.70251 0.03417 0.03903 0.00000 0.04051 2.74302 R6 2.08013 0.00555 0.00029 0.00000 0.00029 2.08042 R7 3.86172 0.06384 0.13513 0.00000 0.13512 3.99684 R8 2.82701 0.03149 0.00842 0.00000 0.00653 2.83354 R9 2.07241 -0.00366 0.01823 0.00000 0.02114 2.09354 R10 4.15740 -0.07792 0.00000 0.00000 0.00000 4.15740 R11 2.83857 0.02286 -0.11153 0.00000 -0.11344 2.72513 R12 2.14654 -0.00532 0.00990 0.00000 0.00990 2.15644 R13 2.07787 0.01262 -0.00609 0.00000 -0.00609 2.07178 R14 5.09658 0.00842 0.06496 0.00000 0.06598 5.16256 R15 2.83958 0.04085 0.01058 0.00000 0.01036 2.84994 R16 2.07731 0.01158 -0.00626 0.00000 -0.00626 2.07105 R17 2.16244 -0.01200 0.01475 0.00000 0.01470 2.17714 R18 2.08011 -0.00370 0.00033 0.00000 0.00033 2.08044 R19 4.15740 -0.08642 0.00000 0.00000 0.00000 4.15740 R20 5.03275 -0.00851 -0.00290 0.00000 -0.00770 5.02505 R21 2.64148 0.08417 0.02189 0.00000 0.02136 2.66284 R22 2.79590 0.02799 -0.00730 0.00000 -0.00710 2.78880 R23 2.11744 0.02292 0.01354 0.00000 0.01354 2.13098 R24 2.79335 0.03463 -0.00918 0.00000 -0.00930 2.78405 R25 2.10427 0.01690 0.01038 0.00000 0.01038 2.11466 R26 2.66041 0.02310 -0.00056 0.00000 -0.00055 2.65985 R27 2.30120 0.00616 0.00057 0.00000 0.00057 2.30177 R28 2.66835 0.01754 0.00182 0.00000 0.00162 2.66997 R29 2.29964 0.00995 0.00019 0.00000 0.00019 2.29984 A1 2.09206 -0.00371 -0.02449 0.00000 -0.02854 2.06352 A2 2.09339 0.00299 0.00481 0.00000 -0.00088 2.09251 A3 2.02956 0.00429 -0.01756 0.00000 -0.02283 2.00673 A4 2.11772 -0.00563 -0.00038 0.00000 -0.00152 2.11620 A5 2.10635 0.00233 -0.00392 0.00000 -0.00692 2.09943 A6 1.98289 0.00729 -0.02590 0.00000 -0.02884 1.95405 A7 1.60770 0.02102 0.04792 0.00000 0.04835 1.65605 A8 2.12336 -0.01282 -0.03294 0.00000 -0.03907 2.08429 A9 2.16280 0.00236 -0.03298 0.00000 -0.03781 2.12499 A10 2.12951 0.00381 0.04149 0.00000 0.04059 2.17011 A11 2.06294 -0.00682 0.00440 0.00000 0.00245 2.06539 A12 1.44762 0.01135 -0.01003 0.00000 -0.00972 1.43790 A13 2.05840 -0.00623 -0.05136 0.00000 -0.05084 2.00756 A14 2.12392 -0.02721 0.01506 0.00000 0.01468 2.13860 A15 1.82225 0.01926 0.03601 0.00000 0.03579 1.85804 A16 1.61454 0.00216 0.00038 0.00000 0.00011 1.61465 A17 1.94489 0.00421 -0.00713 0.00000 -0.00794 1.93695 A18 2.36774 0.01395 -0.02586 0.00000 -0.02606 2.34168 A19 1.43677 0.00186 -0.01012 0.00000 -0.01107 1.42570 A20 1.96746 0.00268 0.01382 0.00000 0.01245 1.97991 A21 1.94185 0.00683 0.03275 0.00000 0.03355 1.97540 A22 2.13656 -0.05022 -0.02268 0.00000 -0.02277 2.11379 A23 1.93459 0.00468 -0.00960 0.00000 -0.01052 1.92407 A24 1.48730 0.01996 -0.01270 0.00000 -0.01302 1.47428 A25 1.94762 0.02165 -0.01163 0.00000 -0.01141 1.93620 A26 1.65975 0.01334 0.06637 0.00000 0.06689 1.72663 A27 2.09453 0.00044 -0.01479 0.00000 -0.01820 2.07633 A28 2.09978 0.00335 -0.01800 0.00000 -0.02258 2.07721 A29 2.13155 -0.00020 0.01297 0.00000 0.01037 2.14193 A30 1.58386 -0.00293 0.00713 0.00000 0.00887 1.59273 A31 1.84315 -0.01198 -0.03111 0.00000 -0.03278 1.81037 A32 1.81739 0.00043 -0.00588 0.00000 -0.00682 1.81058 A33 2.16907 -0.01108 0.02079 0.00000 0.02156 2.19063 A34 2.40458 -0.04069 -0.08412 0.00000 -0.08388 2.32070 A35 0.87696 0.00653 0.00977 0.00000 0.00950 0.88646 A36 1.51026 0.00320 -0.01156 0.00000 -0.01123 1.49903 A37 2.75171 -0.00378 0.01516 0.00000 0.01495 2.76666 A38 1.95068 -0.02695 -0.06376 0.00000 -0.06318 1.88750 A39 2.22980 0.00023 -0.00173 0.00000 -0.00167 2.22813 A40 1.88446 -0.00897 0.00565 0.00000 0.00581 1.89026 A41 2.22199 -0.05108 -0.06634 0.00000 -0.06689 2.15511 A42 1.89386 -0.00941 -0.00022 0.00000 -0.00072 1.89313 A43 1.60696 0.05435 0.03718 0.00000 0.03696 1.64392 A44 1.47979 0.02113 0.04127 0.00000 0.04174 1.52153 A45 1.96914 -0.01080 -0.01450 0.00000 -0.01612 1.95303 A46 2.08800 0.00712 0.02075 0.00000 0.02110 2.10909 A47 2.11113 -0.06244 -0.04506 0.00000 -0.04508 2.06605 A48 1.85604 -0.00546 -0.00421 0.00000 -0.00376 1.85228 A49 1.82764 0.03798 0.01788 0.00000 0.01786 1.84550 A50 1.55639 0.04899 0.03663 0.00000 0.03661 1.59300 A51 1.87973 -0.00108 -0.00140 0.00000 -0.00129 1.87844 A52 2.33658 0.00741 -0.00447 0.00000 -0.00490 2.33168 A53 2.06174 -0.00637 0.00359 0.00000 0.00323 2.06497 A54 1.90172 -0.00411 0.00141 0.00000 0.00120 1.90292 A55 2.32578 0.00980 -0.00589 0.00000 -0.00597 2.31981 A56 2.05105 -0.00474 0.00295 0.00000 0.00301 2.05406 A57 1.88762 0.01937 0.00260 0.00000 0.00234 1.88996 D1 -0.06579 0.00430 -0.01257 0.00000 -0.01270 -0.07848 D2 2.64013 0.01690 -0.11119 0.00000 -0.11067 2.52945 D3 -2.80488 -0.00673 0.11806 0.00000 0.11751 -2.68737 D4 -0.98304 0.00884 0.06222 0.00000 0.06061 -0.92244 D5 2.99770 -0.00259 -0.00029 0.00000 -0.00068 2.99703 D6 1.77029 0.01927 -0.06037 0.00000 -0.05833 1.71196 D7 1.02311 -0.00736 -0.03155 0.00000 -0.02991 0.99319 D8 -2.98699 0.00795 0.04459 0.00000 0.04060 -2.94639 D9 -1.71122 -0.01826 0.05702 0.00000 0.05621 -1.65502 D10 -0.91964 0.00442 0.01242 0.00000 0.01280 -0.90684 D11 1.21480 -0.02190 0.02502 0.00000 0.02477 1.23957 D12 3.09499 0.00123 -0.00436 0.00000 -0.00422 3.09078 D13 0.57703 0.00940 0.09659 0.00000 0.09169 0.66872 D14 -1.59755 0.03109 0.08679 0.00000 0.08272 -1.51483 D15 -0.01885 -0.00063 0.02466 0.00000 0.02412 0.00527 D16 -2.20459 -0.01431 0.00236 0.00000 0.00070 -2.20389 D17 -1.75762 0.00667 0.02525 0.00000 0.02588 -1.73173 D18 -2.60378 0.01263 0.00064 0.00000 0.00135 -2.60243 D19 -0.02013 -0.00170 0.00246 0.00000 0.00305 -0.01708 D20 -0.11034 -0.01864 -0.00555 0.00000 -0.00543 -0.11577 D21 0.94571 -0.00464 -0.03381 0.00000 -0.03549 0.91022 D22 -3.06053 0.00784 0.01034 0.00000 0.01111 -3.04942 D23 3.13538 0.01015 0.01222 0.00000 0.01079 -3.13701 D24 -0.55410 -0.01862 -0.08618 0.00000 -0.08385 -0.63795 D25 1.64854 -0.03099 -0.08746 0.00000 -0.08619 1.56235 D26 1.12746 -0.00460 -0.00547 0.00000 -0.00376 1.12370 D27 -0.01726 0.00595 -0.01095 0.00000 -0.01160 -0.02886 D28 -2.33916 0.00959 -0.02379 0.00000 -0.02396 -2.36312 D29 -0.52259 -0.00339 0.00099 0.00000 0.00075 -0.52184 D30 2.20000 -0.00631 0.02046 0.00000 0.02004 2.22004 D31 -1.05644 -0.00740 -0.00844 0.00000 -0.00874 -1.06518 D32 2.33338 -0.01858 0.00759 0.00000 0.00651 2.33989 D33 -2.31826 0.01999 -0.00149 0.00000 0.00011 -2.31815 D34 0.93261 0.00944 0.01794 0.00000 0.01873 0.95135 D35 -0.06351 0.00528 -0.00870 0.00000 -0.00886 -0.07237 D36 -0.09831 -0.01015 -0.01764 0.00000 -0.01824 -0.11655 D37 3.13710 -0.01025 0.00639 0.00000 0.00598 -3.14011 D38 0.10133 0.00364 0.01679 0.00000 0.01730 0.11863 D39 -3.12995 0.01333 0.00033 0.00000 0.00129 -3.12865 Item Value Threshold Converged? Maximum Force 0.084170 0.000450 NO RMS Force 0.021120 0.000300 NO Maximum Displacement 0.132784 0.001800 NO RMS Displacement 0.028524 0.001200 NO Predicted change in Energy=-3.231478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089052 -0.335947 0.065845 2 6 0 -0.116340 -0.237474 1.379335 3 6 0 1.046415 0.207946 2.125379 4 6 0 1.173311 1.512515 1.397140 5 6 0 1.206206 1.491381 -0.044405 6 6 0 1.096605 0.104539 -0.626721 7 1 0 -1.006299 -0.251039 -0.499970 8 1 0 -1.056326 0.005136 1.898539 9 1 0 1.057838 0.104256 3.228312 10 1 0 0.227435 1.759361 1.985848 11 1 0 2.010940 2.143042 1.717729 12 1 0 2.075174 2.011125 -0.463777 13 1 0 0.259332 1.705916 -0.664665 14 1 0 1.190231 -0.097323 -1.704921 15 6 0 3.081445 -0.433130 1.589022 16 6 0 3.068896 -0.442522 0.179995 17 6 0 3.743874 -1.665334 2.058867 18 1 0 4.088876 0.068670 1.659094 19 6 0 3.730559 -1.694396 -0.226822 20 1 0 3.958063 0.159200 -0.135501 21 8 0 4.208043 -2.358534 0.925213 22 8 0 4.053179 -2.085281 3.159595 23 8 0 4.022581 -2.162816 -1.311463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317458 0.000000 3 C 2.413873 1.451544 0.000000 4 C 2.604365 2.173932 1.499445 0.000000 5 C 2.242538 2.600981 2.526005 1.442075 0.000000 6 C 1.442033 2.369065 2.754499 2.466635 1.508123 7 H 1.081064 2.079422 3.364039 3.385240 2.852848 8 H 2.100172 1.100911 2.124642 2.737677 3.332118 9 H 3.392688 2.216798 1.107856 2.312946 3.557641 10 H 2.859526 2.115039 1.759853 1.141136 2.269744 11 H 3.644731 3.210403 2.200246 1.096341 2.043863 12 H 3.236220 3.640878 3.318664 2.127200 1.095953 13 H 2.196411 2.845318 3.263091 2.263582 1.152093 14 H 2.197526 3.352523 3.845136 3.494946 2.298162 15 C 3.518744 3.210620 2.200001 2.731909 3.144574 16 C 3.161807 3.409720 2.880635 2.982760 2.694430 17 C 4.520036 4.171547 3.284796 4.140580 4.563810 18 H 4.489681 4.225616 3.081134 3.264020 3.638104 19 C 4.064537 4.415993 4.044303 4.411468 4.068760 20 H 4.082261 4.364956 3.686686 3.454750 3.058713 21 O 4.826427 4.837914 4.245363 4.941390 4.977251 22 O 5.457979 4.895774 3.920347 4.933966 5.582417 23 O 4.705311 5.298868 5.127374 5.381721 4.784408 6 7 8 9 10 6 C 0.000000 7 H 2.136517 0.000000 8 H 3.319929 2.412670 0.000000 9 H 3.855228 4.276328 2.499561 0.000000 10 H 3.212383 3.426820 2.175539 2.229945 0.000000 11 H 3.238509 4.444495 3.743187 2.710519 1.843906 12 H 2.149236 3.822848 4.405772 4.278159 3.078667 13 H 1.807450 2.336369 3.345688 4.284647 2.651244 14 H 1.100923 2.510036 4.247640 4.939125 4.242173 15 C 3.022945 4.594202 4.172412 2.659143 3.620754 16 C 2.200000 4.135968 4.491241 3.692636 4.022847 17 C 4.165677 5.577815 5.085085 3.422549 4.909094 18 H 3.765624 5.542976 5.151162 3.413342 4.227993 19 C 3.214623 4.959406 5.506345 4.724038 5.394092 20 H 2.903830 4.994600 5.413423 4.441798 4.580200 21 O 4.261018 5.801900 5.852168 4.614476 5.824710 22 O 5.279472 6.508085 5.662785 3.710911 5.549348 23 O 3.764453 5.440868 6.387442 5.876978 6.376430 11 12 13 14 15 11 H 0.000000 12 H 2.186435 0.000000 13 H 2.989149 1.852239 0.000000 14 H 4.172209 2.601752 2.280434 0.000000 15 C 2.792706 3.346782 4.197493 3.813072 0.000000 16 C 3.188893 2.724391 3.636329 2.683552 1.409114 17 C 4.197995 4.760739 5.561024 4.811013 1.475768 18 H 2.936711 3.512080 4.769260 4.443680 1.127666 19 C 4.632958 4.065382 4.878857 3.344949 2.304220 20 H 3.340865 2.661327 4.043879 3.192143 2.023190 21 O 5.071442 5.056910 5.885558 4.597594 2.327455 22 O 4.912070 5.815657 6.587216 5.984310 2.478017 23 O 5.635877 4.683241 5.435759 3.527502 3.505762 16 17 18 19 20 16 C 0.000000 17 C 2.341159 0.000000 18 H 1.867997 1.812626 0.000000 19 C 1.473257 2.285913 2.606429 0.000000 20 H 1.119029 2.861827 1.801633 1.869736 0.000000 21 O 2.350342 1.407534 2.538524 1.412889 2.743463 22 O 3.541960 1.218042 2.625315 3.424134 3.988032 23 O 2.468476 3.418230 3.715930 1.217021 2.603614 21 22 23 21 O 0.000000 22 O 2.256349 0.000000 23 O 2.252870 4.471835 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 -2.129295 0.609850 -1.244914 2 6 0 -2.109136 -0.706884 -1.206186 3 6 0 -1.390208 -1.418682 -0.165288 4 6 0 -2.124585 -0.765113 0.966911 5 6 0 -2.196323 0.674889 0.995678 6 6 0 -1.499539 1.333645 -0.168352 7 1 0 -2.955454 1.122358 -1.717666 8 1 0 -2.964439 -1.286701 -1.586022 9 1 0 -1.234478 -2.511341 -0.261144 10 1 0 -2.981787 -1.414771 0.585675 11 1 0 -1.808407 -1.080417 1.968200 12 1 0 -1.845703 1.105525 1.940522 13 1 0 -3.127784 1.232341 0.609742 14 1 0 -1.386906 2.425427 -0.254126 15 6 0 0.575824 -0.742276 0.553876 16 6 0 0.463297 0.662300 0.564157 17 6 0 1.877022 -1.102684 -0.041845 18 1 0 1.085226 -0.791471 1.558724 19 6 0 1.708367 1.176977 -0.031992 20 1 0 0.789009 0.985452 1.584799 21 8 0 2.574783 0.092818 -0.296904 22 8 0 2.459333 -2.158960 -0.211610 23 8 0 2.138156 2.301326 -0.211610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3199853 0.6598172 0.5207284 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 408.4613604833 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= 19.866468 Diff= 0.155D+02 RMSDP= 0.188D+00. It= 2 PL= 0.529D-01 DiagD=T ESCF= 6.723613 Diff=-0.131D+02 RMSDP= 0.533D-02. It= 3 PL= 0.184D-01 DiagD=F ESCF= 5.794244 Diff=-0.929D+00 RMSDP= 0.266D-02. It= 4 PL= 0.472D-02 DiagD=F ESCF= 5.636187 Diff=-0.158D+00 RMSDP= 0.353D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= 5.682796 Diff= 0.466D-01 RMSDP= 0.156D-03. It= 6 PL= 0.863D-03 DiagD=F ESCF= 5.682267 Diff=-0.529D-03 RMSDP= 0.154D-03. It= 7 PL= 0.166D-03 DiagD=F ESCF= 5.681932 Diff=-0.335D-03 RMSDP= 0.185D-04. It= 8 PL= 0.531D-04 DiagD=F ESCF= 5.682079 Diff= 0.147D-03 RMSDP= 0.107D-04. It= 9 PL= 0.391D-04 DiagD=F ESCF= 5.682077 Diff=-0.176D-05 RMSDP= 0.122D-04. It= 10 PL= 0.115D-04 DiagD=F ESCF= 5.682075 Diff=-0.167D-05 RMSDP= 0.268D-05. It= 11 PL= 0.107D-04 DiagD=F ESCF= 5.682076 Diff= 0.493D-06 RMSDP= 0.177D-05. 3-point extrapolation. It= 12 PL= 0.625D-05 DiagD=F ESCF= 5.682076 Diff=-0.470D-07 RMSDP= 0.291D-05. It= 13 PL= 0.261D-04 DiagD=F ESCF= 5.682076 Diff=-0.725D-07 RMSDP= 0.267D-05. It= 14 PL= 0.990D-05 DiagD=F ESCF= 5.682076 Diff= 0.120D-06 RMSDP= 0.177D-05. It= 15 PL= 0.652D-05 DiagD=F ESCF= 5.682076 Diff=-0.473D-07 RMSDP= 0.353D-05. It= 16 PL= 0.465D-06 DiagD=F ESCF= 5.682076 Diff=-0.113D-06 RMSDP= 0.532D-07. Energy= 0.208816532274 NIter= 17. Dipole moment= -3.363758 -0.098348 0.737156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009116062 -0.029069849 -0.026359279 2 6 -0.023430574 -0.039410611 0.044668628 3 6 0.080040424 -0.026002172 -0.011260485 4 6 0.011583674 0.031767593 0.077405001 5 6 -0.007868628 -0.006134974 -0.082466056 6 6 0.083481192 -0.026558826 0.015153344 7 1 -0.015169335 -0.017700012 -0.013636742 8 1 -0.008371662 -0.021164871 0.008000228 9 1 0.008680469 0.001049838 -0.009256949 10 1 -0.005722662 0.050810405 -0.017711795 11 1 0.011435639 0.008409443 0.013364302 12 1 0.010004416 0.011813425 -0.004095374 13 1 0.002031885 0.044902899 0.017018600 14 1 0.009128898 0.000130907 0.004776062 15 6 -0.045748422 0.018455778 0.059413412 16 6 -0.049506784 0.005486233 -0.085612603 17 6 -0.019708294 -0.026891290 0.007346216 18 1 -0.010771805 0.048937562 0.042648698 19 6 -0.011307184 -0.031679763 -0.005604835 20 1 -0.020234774 0.035681319 -0.027254456 21 8 0.002907613 -0.013289569 -0.003389129 22 8 0.003155441 -0.008630860 0.002115082 23 8 0.004506534 -0.010912606 -0.005261871 ------------------------------------------------------------------- Cartesian Forces: Max 0.085612603 RMS 0.031308112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082070713 RMS 0.021892466 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2466129E-02 0.7158008E-02 0.3445273 Update second derivatives using D2CorL and points 4 5 RFO step: Lambda= 2.62376263D-02. Quartic linear search produced a step of 0.96215. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.08718434 RMS(Int)= 0.03332600 Iteration 2 RMS(Cart)= 0.03176660 RMS(Int)= 0.00535660 Iteration 3 RMS(Cart)= 0.00145350 RMS(Int)= 0.00511949 Iteration 4 RMS(Cart)= 0.00000731 RMS(Int)= 0.00511949 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00511949 Iteration 1 RMS(Cart)= 0.00078390 RMS(Int)= 0.00053864 Iteration 2 RMS(Cart)= 0.00034345 RMS(Int)= 0.00060138 Iteration 3 RMS(Cart)= 0.00015773 RMS(Int)= 0.00066505 Iteration 4 RMS(Cart)= 0.00007254 RMS(Int)= 0.00069961 Iteration 5 RMS(Cart)= 0.00003335 RMS(Int)= 0.00071643 Iteration 6 RMS(Cart)= 0.00001533 RMS(Int)= 0.00072434 Iteration 7 RMS(Cart)= 0.00000705 RMS(Int)= 0.00072801 Iteration 8 RMS(Cart)= 0.00000324 RMS(Int)= 0.00072971 Iteration 9 RMS(Cart)= 0.00000149 RMS(Int)= 0.00073049 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00073085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48963 0.05736 -0.03404 0.00354 -0.02708 2.46256 R2 2.72505 0.02059 0.03205 0.03476 0.06995 2.79500 R3 2.04291 0.01862 -0.00666 0.03328 0.02662 2.06953 R4 4.15062 0.04113 0.13268 0.29963 0.42750 4.57811 R5 2.74302 0.01525 0.03898 0.02394 0.06351 2.80653 R6 2.08042 0.00626 0.00028 0.00472 0.00500 2.08542 R7 3.99684 0.05231 0.13001 0.37450 0.50841 4.50525 R8 2.83354 0.02387 0.00628 -0.05015 -0.04668 2.78686 R9 2.09354 -0.01073 0.02034 0.00979 0.03762 2.13116 R10 4.15740 -0.07327 0.00000 0.00000 0.00000 4.15740 R11 2.72513 0.06757 -0.10915 0.42426 0.31250 3.03763 R12 2.15644 -0.00478 0.00953 -0.03105 -0.02258 2.13385 R13 2.07178 0.01748 -0.00586 -0.00913 -0.01498 2.05680 R14 5.16256 0.01022 0.06348 0.05418 0.11699 5.27955 R15 2.84994 0.02902 0.00997 -0.05473 -0.04322 2.80672 R16 2.07105 0.01510 -0.00602 -0.00856 -0.01459 2.05647 R17 2.17714 -0.01159 0.01414 -0.04896 -0.03349 2.14365 R18 2.08044 -0.00393 0.00032 -0.01051 -0.01018 2.07026 R19 4.15740 -0.08207 0.00000 0.00000 0.00000 4.15740 R20 5.02505 -0.00780 -0.00741 -0.06059 -0.08341 4.94164 R21 2.66284 0.07406 0.02055 0.05571 0.07633 2.73917 R22 2.78880 0.02823 -0.00684 0.01403 0.00789 2.79669 R23 2.13098 0.01480 0.01302 0.00044 0.01347 2.14445 R24 2.78405 0.03590 -0.00895 -0.00060 -0.00971 2.77435 R25 2.11466 0.01079 0.00999 -0.00592 0.00407 2.11873 R26 2.65985 0.01970 -0.00053 -0.00277 -0.00383 2.65602 R27 2.30177 0.00569 0.00054 0.00266 0.00321 2.30497 R28 2.66997 0.01399 0.00156 -0.00820 -0.00767 2.66230 R29 2.29984 0.00997 0.00018 0.00386 0.00404 2.30388 A1 2.06352 0.00265 -0.02746 0.03146 -0.00341 2.06011 A2 2.09251 0.00376 -0.00084 0.01856 0.01580 2.10831 A3 2.00673 0.00278 -0.02196 -0.00698 -0.03080 1.97594 A4 2.11620 -0.00584 -0.00146 -0.01921 -0.02370 2.09250 A5 2.09943 0.00520 -0.00666 0.00549 -0.00373 2.09570 A6 1.95405 0.00759 -0.02775 0.00828 -0.02015 1.93390 A7 1.65605 0.01664 0.04652 0.12333 0.17338 1.82943 A8 2.08429 -0.00927 -0.03759 -0.04469 -0.10526 1.97903 A9 2.12499 -0.00213 -0.03638 -0.07193 -0.12107 2.00392 A10 2.17011 -0.00056 0.03906 0.01671 0.05063 2.22074 A11 2.06539 -0.01013 0.00236 -0.07937 -0.07899 1.98640 A12 1.43790 0.01423 -0.00935 0.13784 0.12645 1.56435 A13 2.00756 -0.00383 -0.04891 0.03660 -0.01241 1.99516 A14 2.13860 -0.02382 0.01412 -0.12141 -0.10324 2.03536 A15 1.85804 0.01728 0.03443 -0.00937 0.02319 1.88123 A16 1.61465 -0.00272 0.00011 -0.04191 -0.03994 1.57471 A17 1.93695 0.00283 -0.00764 0.06459 0.05405 1.99099 A18 2.34168 0.01587 -0.02507 0.13691 0.10522 2.44690 A19 1.42570 0.00398 -0.01065 0.00294 -0.00982 1.41589 A20 1.97991 0.00087 0.01198 -0.04764 -0.04033 1.93958 A21 1.97540 0.00474 0.03228 -0.12998 -0.09991 1.87549 A22 2.11379 -0.04209 -0.02191 -0.14931 -0.18033 1.93346 A23 1.92407 0.00321 -0.01012 0.13487 0.12135 2.04542 A24 1.47428 0.02424 -0.01252 0.18263 0.16572 1.64000 A25 1.93620 0.01566 -0.01098 0.11386 0.08649 2.02269 A26 1.72663 0.00663 0.06436 0.06434 0.13184 1.85847 A27 2.07633 0.00418 -0.01751 0.02087 -0.00544 2.07089 A28 2.07721 -0.00358 -0.02172 -0.05496 -0.08400 1.99321 A29 2.14193 -0.00326 0.00998 -0.03470 -0.03070 2.11122 A30 1.59273 0.00140 0.00853 0.04960 0.06025 1.65297 A31 1.81037 -0.00645 -0.03154 -0.04535 -0.08142 1.72895 A32 1.81058 0.00401 -0.00656 0.01359 0.00597 1.81655 A33 2.19063 -0.01206 0.02075 0.00505 0.02634 2.21697 A34 2.32070 -0.03602 -0.08071 -0.21116 -0.28884 2.03186 A35 0.88646 0.00233 0.00914 -0.00419 0.00466 0.89112 A36 1.49903 0.00739 -0.01081 0.04702 0.03649 1.53552 A37 2.76666 -0.00716 0.01438 -0.01698 -0.00327 2.76339 A38 1.88750 -0.02292 -0.06079 -0.17622 -0.23868 1.64882 A39 2.22813 0.00191 -0.00161 0.02111 0.01960 2.24772 A40 1.89026 -0.00827 0.00559 -0.01566 -0.00983 1.88044 A41 2.15511 -0.04526 -0.06436 -0.18186 -0.24657 1.90853 A42 1.89313 -0.00967 -0.00070 -0.03115 -0.03303 1.86010 A43 1.64392 0.04725 0.03556 0.10316 0.13996 1.78388 A44 1.52153 0.02028 0.04016 0.14588 0.18699 1.70852 A45 1.95303 -0.00572 -0.01551 -0.01431 -0.03382 1.91921 A46 2.10909 0.00259 0.02030 -0.00216 0.01818 2.12727 A47 2.06605 -0.05569 -0.04337 -0.19228 -0.23849 1.82756 A48 1.85228 -0.00563 -0.00362 0.00879 0.00529 1.85757 A49 1.84550 0.03316 0.01718 0.09267 0.10742 1.95291 A50 1.59300 0.04358 0.03522 0.14864 0.18117 1.77416 A51 1.87844 0.00116 -0.00124 0.01485 0.01449 1.89293 A52 2.33168 0.00730 -0.00471 -0.00092 -0.00753 2.32416 A53 2.06497 -0.00818 0.00311 -0.01904 -0.01728 2.04770 A54 1.90292 -0.00241 0.00115 -0.00106 0.00020 1.90311 A55 2.31981 0.01025 -0.00574 0.00694 0.00046 2.32027 A56 2.05406 -0.00679 0.00290 -0.00866 -0.00579 2.04827 A57 1.88996 0.01605 0.00225 0.00619 0.00736 1.89732 D1 -0.07848 0.00495 -0.01222 0.09003 0.07120 -0.00728 D2 2.52945 0.02235 -0.10649 0.08067 -0.02811 2.50135 D3 -2.68737 -0.01460 0.11306 0.00435 0.11704 -2.57033 D4 -0.92244 0.00166 0.05831 -0.06061 0.00159 -0.92085 D5 2.99703 -0.00339 -0.00065 -0.08989 -0.08921 2.90782 D6 1.71196 0.02057 -0.05612 0.02789 -0.02764 1.68432 D7 0.99319 -0.00344 -0.02878 -0.05435 -0.08118 0.91202 D8 -2.94639 0.00411 0.03906 0.04537 0.06740 -2.87899 D9 -1.65502 -0.01925 0.05408 -0.04576 0.00494 -1.65007 D10 -0.90684 0.00408 0.01232 0.05327 0.06359 -0.84325 D11 1.23957 -0.01738 0.02383 -0.02506 -0.00350 1.23607 D12 3.09078 0.00119 -0.00406 -0.01658 -0.02099 3.06979 D13 0.66872 0.00483 0.08822 0.10646 0.17632 0.84504 D14 -1.51483 0.02449 0.07959 0.13391 0.19763 -1.31720 D15 0.00527 -0.00336 0.02321 -0.02166 -0.00178 0.00349 D16 -2.20389 -0.01261 0.00067 -0.05628 -0.05160 -2.25549 D17 -1.73173 0.00041 0.02490 -0.07045 -0.05051 -1.78224 D18 -2.60243 0.01194 0.00130 0.05462 0.05462 -2.54782 D19 -0.01708 -0.00001 0.00293 0.02355 0.02709 0.01001 D20 -0.11577 -0.01733 -0.00523 -0.06610 -0.07940 -0.19517 D21 0.91022 -0.00362 -0.03414 -0.02299 -0.05360 0.85662 D22 -3.04942 0.00656 0.01069 0.04488 0.05804 -2.99138 D23 -3.13701 0.00621 0.01038 -0.12459 -0.12417 3.02200 D24 -0.63795 -0.01158 -0.08067 -0.04534 -0.11506 -0.75300 D25 1.56235 -0.02345 -0.08292 -0.04900 -0.12539 1.43696 D26 1.12370 -0.00361 -0.00362 0.04982 0.05074 1.17445 D27 -0.02886 0.00550 -0.01117 -0.00638 -0.01953 -0.04840 D28 -2.36312 0.01122 -0.02306 0.00040 -0.02172 -2.38484 D29 -0.52184 -0.00200 0.00072 -0.00500 -0.00537 -0.52720 D30 2.22004 -0.00657 0.01928 0.00602 0.02340 2.24344 D31 -1.06518 -0.00490 -0.00841 -0.04028 -0.05028 -1.11546 D32 2.33989 -0.01726 0.00626 0.03517 0.03715 2.37703 D33 -2.31815 0.01625 0.00011 0.00733 0.01258 -2.30557 D34 0.95135 0.00655 0.01802 0.03584 0.05666 1.00800 D35 -0.07237 0.00460 -0.00852 -0.00637 -0.01561 -0.08798 D36 -0.11655 -0.00696 -0.01755 -0.01998 -0.03959 -0.15613 D37 -3.14011 -0.00968 0.00575 0.01686 0.02033 -3.11978 D38 0.11863 0.00189 0.01665 0.01602 0.03418 0.15282 D39 -3.12865 0.01128 0.00124 -0.00634 -0.00165 -3.13030 Item Value Threshold Converged? Maximum Force 0.074059 0.000450 NO RMS Force 0.019715 0.000300 NO Maximum Displacement 0.382963 0.001800 NO RMS Displacement 0.108972 0.001200 NO Predicted change in Energy=-1.257848D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033142 -0.448319 0.094008 2 6 0 -0.050449 -0.360640 1.394067 3 6 0 1.069872 0.305552 2.105932 4 6 0 1.206223 1.618915 1.449155 5 6 0 1.238894 1.541528 -0.156095 6 6 0 1.117375 0.138173 -0.627053 7 1 0 -0.963909 -0.419621 -0.482361 8 1 0 -1.004214 -0.197520 1.924696 9 1 0 1.087547 0.090996 3.212957 10 1 0 0.233882 1.947222 1.920142 11 1 0 2.072296 2.193657 1.772005 12 1 0 2.106538 2.105661 -0.492550 13 1 0 0.241754 1.858056 -0.594632 14 1 0 1.260775 -0.116457 -1.682891 15 6 0 3.070031 -0.457005 1.598121 16 6 0 3.079948 -0.483297 0.148887 17 6 0 3.679578 -1.728466 2.047648 18 1 0 3.945242 0.226506 1.831730 19 6 0 3.699449 -1.756501 -0.239120 20 1 0 3.803094 0.259707 -0.277798 21 8 0 4.154203 -2.418026 0.918628 22 8 0 4.003087 -2.157465 3.142666 23 8 0 4.012910 -2.233365 -1.316476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.303128 0.000000 3 C 2.415119 1.485154 0.000000 4 C 2.765123 2.345399 1.474744 0.000000 5 C 2.374893 2.771940 2.583209 1.607445 0.000000 6 C 1.479051 2.386956 2.738518 2.551692 1.485252 7 H 1.095150 2.087792 3.370668 3.549065 2.967305 8 H 2.087415 1.103558 2.141905 2.900277 3.519305 9 H 3.357775 2.192571 1.127764 2.336583 3.671166 10 H 3.024018 2.384077 1.851615 1.129187 2.342092 11 H 3.772079 3.342651 2.163631 1.088413 2.199409 12 H 3.383060 3.780814 3.326737 2.194927 1.088234 13 H 2.422634 2.993813 3.223211 2.272543 1.134368 14 H 2.222999 3.353597 3.817030 3.581090 2.253997 15 C 3.448495 3.128630 2.200001 2.793817 3.228695 16 C 3.113770 3.371188 2.914227 3.101748 2.753618 17 C 4.386317 4.026316 3.309259 4.204836 4.637487 18 H 4.393473 4.062245 2.889496 3.096351 3.606251 19 C 3.969200 4.321744 4.082403 4.523260 4.115607 20 H 3.918704 4.246146 3.626951 3.401992 2.869320 21 O 4.700383 4.705102 4.282601 5.026822 5.033103 22 O 5.339161 4.766271 3.968000 4.995145 5.674957 23 O 4.641809 5.231160 5.178847 5.510559 4.826124 6 7 8 9 10 6 C 0.000000 7 H 2.159587 0.000000 8 H 3.335454 2.417619 0.000000 9 H 3.840416 4.257298 2.473524 0.000000 10 H 3.246756 3.578921 2.476452 2.417786 0.000000 11 H 3.300359 4.596731 3.899481 2.732628 1.860764 12 H 2.206251 3.975525 4.563386 4.339124 3.058272 13 H 1.930222 2.579543 3.482074 4.282009 2.516366 14 H 1.095533 2.546056 4.260450 4.903303 4.277281 15 C 3.019686 4.538996 4.095541 2.615004 3.731990 16 C 2.200000 4.093325 4.462683 3.699730 4.140635 17 C 4.147681 5.447568 4.929181 3.374465 5.039818 18 H 3.748366 5.465553 4.968455 3.176881 4.091805 19 C 3.226048 4.857296 5.407122 4.706604 5.512725 20 H 2.711057 4.819507 5.307564 4.425836 4.518619 21 O 4.259766 5.670226 5.705444 4.578594 5.952087 22 O 5.273336 6.389990 5.513429 3.682512 5.705254 23 O 3.805735 5.362289 6.310419 5.871641 6.498774 11 12 13 14 15 11 H 0.000000 12 H 2.266523 0.000000 13 H 3.010728 1.883918 0.000000 14 H 4.234560 2.658954 2.474149 0.000000 15 C 2.837555 3.444776 4.262255 3.762237 0.000000 16 C 3.288763 2.839309 3.753678 2.607560 1.449507 17 C 4.247633 4.860822 5.627025 4.729282 1.479945 18 H 2.716832 3.509178 4.718581 4.435826 1.134792 19 C 4.721864 4.185437 5.014684 3.274347 2.336732 20 H 3.307192 2.516340 3.916406 2.929022 2.137786 21 O 5.131297 5.162180 5.990166 4.520736 2.341526 22 O 4.953678 5.914891 6.651272 5.913712 2.479471 23 O 5.736133 4.810432 5.610918 3.491391 3.541095 16 17 18 19 20 16 C 0.000000 17 C 2.348467 0.000000 18 H 2.021019 1.984720 0.000000 19 C 1.468121 2.287027 2.877699 0.000000 20 H 1.121185 3.061991 2.114573 2.019240 0.000000 21 O 2.343011 1.405506 2.805525 1.408829 2.953806 22 O 3.552145 1.219738 2.721252 3.418983 4.193124 23 O 2.465855 3.418093 3.995841 1.219160 2.708926 21 22 23 21 O 0.000000 22 O 2.244342 0.000000 23 O 2.247165 4.459798 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 1.969732 0.597645 1.363758 2 6 0 1.948508 -0.704698 1.323806 3 6 0 1.451632 -1.399917 0.109118 4 6 0 2.218220 -0.809256 -1.003686 5 6 0 2.255117 0.797663 -0.985426 6 6 0 1.498309 1.337460 0.172949 7 1 0 2.747968 1.128898 1.921854 8 1 0 2.752684 -1.285975 1.806775 9 1 0 1.226416 -2.491857 0.278811 10 1 0 3.144876 -1.340768 -0.637810 11 1 0 1.887424 -1.123016 -1.992003 12 1 0 1.961974 1.142218 -1.975175 13 1 0 3.256384 1.172934 -0.606706 14 1 0 1.299981 2.410877 0.265875 15 6 0 -0.541299 -0.761768 -0.569849 16 6 0 -0.465406 0.685743 -0.574772 17 6 0 -1.844470 -1.114172 0.036610 18 1 0 -0.804533 -0.991946 -1.649423 19 6 0 -1.719518 1.169344 0.015746 20 1 0 -0.527887 1.104138 -1.613087 21 8 0 -2.567870 0.070645 0.256493 22 8 0 -2.440541 -2.168748 0.179192 23 8 0 -2.187869 2.283882 0.173235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791100 0.6574102 0.5228778 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 404.8281361161 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= 198.268126 Diff= 0.194D+03 RMSDP= 0.188D+00. It= 2 PL= 0.436D+00 DiagD=T ESCF= 47.093032 Diff=-0.151D+03 RMSDP= 0.554D-01. It= 3 PL= 0.113D+00 DiagD=T ESCF= 9.093288 Diff=-0.380D+02 RMSDP= 0.204D-01. It= 4 PL= 0.405D-01 DiagD=T ESCF= 1.913239 Diff=-0.718D+01 RMSDP= 0.452D-02. It= 5 PL= 0.195D-01 DiagD=F ESCF= 2.942342 Diff= 0.103D+01 RMSDP= 0.223D-02. It= 6 PL= 0.106D-01 DiagD=F ESCF= 2.844648 Diff=-0.977D-01 RMSDP= 0.263D-02. It= 7 PL= 0.281D-02 DiagD=F ESCF= 2.757037 Diff=-0.876D-01 RMSDP= 0.297D-03. It= 8 PL= 0.103D-02 DiagD=F ESCF= 2.800354 Diff= 0.433D-01 RMSDP= 0.170D-03. It= 9 PL= 0.835D-03 DiagD=F ESCF= 2.799897 Diff=-0.457D-03 RMSDP= 0.283D-03. It= 10 PL= 0.167D-03 DiagD=F ESCF= 2.799110 Diff=-0.787D-03 RMSDP= 0.187D-04. It= 11 PL= 0.681D-04 DiagD=F ESCF= 2.799573 Diff= 0.463D-03 RMSDP= 0.914D-05. It= 12 PL= 0.517D-04 DiagD=F ESCF= 2.799571 Diff=-0.140D-05 RMSDP= 0.158D-04. It= 13 PL= 0.182D-04 DiagD=F ESCF= 2.799569 Diff=-0.250D-05 RMSDP= 0.117D-05. It= 14 PL= 0.472D-05 DiagD=F ESCF= 2.799570 Diff= 0.156D-05 RMSDP= 0.496D-06. It= 15 PL= 0.418D-05 DiagD=F ESCF= 2.799570 Diff=-0.472D-08 RMSDP= 0.626D-06. It= 16 PL= 0.133D-05 DiagD=F ESCF= 2.799570 Diff=-0.461D-08 RMSDP= 0.875D-07. Energy= 0.102884335267 NIter= 17. Dipole moment= 3.360343 -0.088326 -0.727020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014501247 0.014050634 -0.065180261 2 6 0.005237520 0.020983569 0.066810098 3 6 0.057689937 -0.067337086 -0.003561246 4 6 -0.006056030 -0.003256712 -0.027357391 5 6 -0.027018099 -0.006449378 0.045216082 6 6 0.063090027 -0.039956542 0.026670423 7 1 -0.004373559 -0.021921620 -0.008500786 8 1 -0.002920138 -0.023839560 0.009172401 9 1 0.007979948 0.012104810 -0.018076981 10 1 -0.000746093 0.033404298 -0.016428515 11 1 0.010611418 0.010266086 0.006387179 12 1 0.008969697 0.005837344 -0.009043367 13 1 0.007243538 0.026537890 0.006987400 14 1 0.003847125 0.000183891 0.000152671 15 6 -0.033154125 0.036247677 0.018195104 16 6 -0.046921684 0.029752975 -0.042407203 17 6 -0.007153654 -0.007776032 0.006638440 18 1 -0.025006766 0.017627306 0.021394208 19 6 -0.002531681 -0.016409930 -0.004933470 20 1 -0.020184804 0.011527693 -0.008194373 21 8 -0.002747132 -0.014497270 -0.002133187 22 8 -0.001384547 -0.007890091 0.000179708 23 8 0.001027852 -0.009189949 -0.001986933 ------------------------------------------------------------------- Cartesian Forces: Max 0.067337086 RMS 0.024747012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071097385 RMS 0.015023116 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3104931E-01 0.1173060 0.2646864 Update second derivatives using D2CorL and points 5 6 Trust test= 8.42D-01 RLast= 1.17D+00 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.874 Quartic linear search produced a step of 0.51479. Iteration 1 RMS(Cart)= 0.05405038 RMS(Int)= 0.00640844 Iteration 2 RMS(Cart)= 0.00513498 RMS(Int)= 0.00353835 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00353831 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00353831 Iteration 1 RMS(Cart)= 0.00051792 RMS(Int)= 0.00035868 Iteration 2 RMS(Cart)= 0.00022752 RMS(Int)= 0.00040050 Iteration 3 RMS(Cart)= 0.00010574 RMS(Int)= 0.00044353 Iteration 4 RMS(Cart)= 0.00004925 RMS(Int)= 0.00046722 Iteration 5 RMS(Cart)= 0.00002293 RMS(Int)= 0.00047890 Iteration 6 RMS(Cart)= 0.00001068 RMS(Int)= 0.00048448 Iteration 7 RMS(Cart)= 0.00000497 RMS(Int)= 0.00048710 Iteration 8 RMS(Cart)= 0.00000231 RMS(Int)= 0.00048833 Iteration 9 RMS(Cart)= 0.00000108 RMS(Int)= 0.00048890 Iteration 10 RMS(Cart)= 0.00000050 RMS(Int)= 0.00048917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46256 0.06295 -0.01394 0.00000 -0.01212 2.45044 R2 2.79500 -0.02019 0.03601 0.00000 0.03854 2.83354 R3 2.06953 0.00762 0.01370 0.00000 0.01370 2.08324 R4 4.57811 0.01786 0.22007 0.00000 0.21536 4.79347 R5 2.80653 -0.01991 0.03270 0.00000 0.03346 2.83999 R6 2.08542 0.00341 0.00258 0.00000 0.00258 2.08800 R7 4.50525 0.02020 0.26172 0.00000 0.26375 4.76900 R8 2.78686 0.02154 -0.02403 0.00000 -0.02438 2.76248 R9 2.13116 -0.01984 0.01937 0.00000 0.02375 2.15492 R10 4.15740 -0.06176 0.00000 0.00000 0.00000 4.15740 R11 3.03763 -0.02771 0.16087 0.00000 0.15969 3.19732 R12 2.13385 -0.00197 -0.01162 0.00000 -0.01224 2.12161 R13 2.05680 0.01576 -0.00771 0.00000 -0.00771 2.04909 R14 5.27955 0.00694 0.06022 0.00000 0.05878 5.33833 R15 2.80672 0.01575 -0.02225 0.00000 -0.01989 2.78683 R16 2.05647 0.01297 -0.00751 0.00000 -0.00751 2.04896 R17 2.14365 -0.00659 -0.01724 0.00000 -0.01582 2.12783 R18 2.07026 0.00031 -0.00524 0.00000 -0.00524 2.06502 R19 4.15740 -0.07110 0.00000 0.00000 0.00000 4.15740 R20 4.94164 -0.00597 -0.04294 0.00000 -0.05246 4.88918 R21 2.73917 0.01816 0.03929 0.00000 0.03936 2.77853 R22 2.79669 0.01592 0.00406 0.00000 0.00452 2.80121 R23 2.14445 -0.00426 0.00693 0.00000 0.00693 2.15138 R24 2.77435 0.02562 -0.00500 0.00000 -0.00504 2.76930 R25 2.11873 -0.00226 0.00210 0.00000 0.00210 2.12083 R26 2.65602 0.01205 -0.00197 0.00000 -0.00243 2.65359 R27 2.30497 0.00257 0.00165 0.00000 0.00165 2.30662 R28 2.66230 0.00882 -0.00395 0.00000 -0.00469 2.65761 R29 2.30388 0.00561 0.00208 0.00000 0.00208 2.30596 A1 2.06011 -0.00243 -0.00175 0.00000 -0.00612 2.05399 A2 2.10831 0.00565 0.00813 0.00000 0.00878 2.11709 A3 1.97594 0.00535 -0.01585 0.00000 -0.01540 1.96054 A4 2.09250 -0.00722 -0.01220 0.00000 -0.01382 2.07867 A5 2.09570 0.00811 -0.00192 0.00000 -0.00285 2.09284 A6 1.93390 0.00929 -0.01037 0.00000 -0.00975 1.92415 A7 1.82943 0.00268 0.08925 0.00000 0.09193 1.92136 A8 1.97903 0.00085 -0.05418 0.00000 -0.06759 1.91144 A9 2.00392 0.00078 -0.06233 0.00000 -0.06894 1.93498 A10 2.22074 -0.00453 0.02607 0.00000 0.02230 2.24304 A11 1.98640 0.00084 -0.04066 0.00000 -0.04158 1.94482 A12 1.56435 0.01406 0.06510 0.00000 0.06352 1.62788 A13 1.99516 0.00002 -0.00639 0.00000 -0.00670 1.98845 A14 2.03536 -0.01383 -0.05315 0.00000 -0.04957 1.98579 A15 1.88123 0.00225 0.01194 0.00000 0.01035 1.89158 A16 1.57471 0.00068 -0.02056 0.00000 -0.01899 1.55572 A17 1.99099 -0.00240 0.02782 0.00000 0.02541 2.01640 A18 2.44690 0.01433 0.05417 0.00000 0.04951 2.49641 A19 1.41589 0.00350 -0.00505 0.00000 -0.00667 1.40921 A20 1.93958 0.01197 -0.02076 0.00000 -0.02413 1.91545 A21 1.87549 -0.00077 -0.05143 0.00000 -0.05232 1.82317 A22 1.93346 -0.01741 -0.09283 0.00000 -0.09995 1.83350 A23 2.04542 -0.00790 0.06247 0.00000 0.05800 2.10342 A24 1.64000 0.01978 0.08531 0.00000 0.08072 1.72071 A25 2.02269 -0.00462 0.04452 0.00000 0.02933 2.05202 A26 1.85847 -0.00257 0.06787 0.00000 0.07029 1.92876 A27 2.07089 0.00241 -0.00280 0.00000 -0.00839 2.06250 A28 1.99321 0.00202 -0.04324 0.00000 -0.04674 1.94647 A29 2.11122 0.00215 -0.01581 0.00000 -0.01960 2.09162 A30 1.65297 -0.00156 0.03101 0.00000 0.03184 1.68481 A31 1.72895 -0.00308 -0.04191 0.00000 -0.04484 1.68411 A32 1.81655 0.00383 0.00308 0.00000 0.00262 1.81917 A33 2.21697 -0.01198 0.01356 0.00000 0.01339 2.23036 A34 2.03186 -0.02023 -0.14869 0.00000 -0.14726 1.88461 A35 0.89112 -0.00073 0.00240 0.00000 0.00240 0.89352 A36 1.53552 0.00015 0.01879 0.00000 0.01889 1.55442 A37 2.76339 -0.00693 -0.00168 0.00000 -0.00213 2.76126 A38 1.64882 -0.01233 -0.12287 0.00000 -0.12421 1.52461 A39 2.24772 0.00063 0.01009 0.00000 0.01001 2.25773 A40 1.88044 -0.00486 -0.00506 0.00000 -0.00516 1.87528 A41 1.90853 -0.02873 -0.12693 0.00000 -0.12731 1.78123 A42 1.86010 -0.00004 -0.01700 0.00000 -0.01765 1.84246 A43 1.78388 0.02486 0.07205 0.00000 0.07224 1.85612 A44 1.70852 0.01273 0.09626 0.00000 0.09599 1.80451 A45 1.91921 -0.00338 -0.01741 0.00000 -0.01982 1.89939 A46 2.12727 -0.00343 0.00936 0.00000 0.00913 2.13640 A47 1.82756 -0.02826 -0.12277 0.00000 -0.12578 1.70178 A48 1.85757 -0.00221 0.00272 0.00000 0.00255 1.86012 A49 1.95291 0.01613 0.05530 0.00000 0.05258 2.00550 A50 1.77416 0.02543 0.09326 0.00000 0.09017 1.86434 A51 1.89293 -0.00001 0.00746 0.00000 0.00809 1.90102 A52 2.32416 0.00700 -0.00387 0.00000 -0.00519 2.31897 A53 2.04770 -0.00565 -0.00889 0.00000 -0.00974 2.03795 A54 1.90311 -0.00199 0.00010 0.00000 0.00033 1.90345 A55 2.32027 0.00898 0.00024 0.00000 -0.00031 2.31996 A56 2.04827 -0.00535 -0.00298 0.00000 -0.00300 2.04527 A57 1.89732 0.00450 0.00379 0.00000 0.00293 1.90025 D1 -0.00728 0.00056 0.03665 0.00000 0.03132 0.02404 D2 2.50135 0.02169 -0.01447 0.00000 -0.01650 2.48485 D3 -2.57033 -0.01734 0.06025 0.00000 0.06011 -2.51022 D4 -0.92085 0.00643 0.00082 0.00000 0.00414 -0.91671 D5 2.90782 0.00338 -0.04592 0.00000 -0.04448 2.86334 D6 1.68432 0.02337 -0.01423 0.00000 -0.01468 1.66964 D7 0.91202 -0.00394 -0.04179 0.00000 -0.04081 0.87121 D8 -2.87899 -0.00695 0.03470 0.00000 0.02253 -2.85646 D9 -1.65007 -0.02355 0.00254 0.00000 0.00025 -1.64982 D10 -0.84325 -0.00125 0.03274 0.00000 0.03132 -0.81192 D11 1.23607 -0.00946 -0.00180 0.00000 -0.00341 1.23266 D12 3.06979 -0.00109 -0.01081 0.00000 -0.01090 3.05888 D13 0.84504 0.00411 0.09077 0.00000 0.07941 0.92445 D14 -1.31720 0.00972 0.10174 0.00000 0.09214 -1.22506 D15 0.00349 -0.00214 -0.00092 0.00000 -0.00322 0.00027 D16 -2.25549 -0.00001 -0.02656 0.00000 -0.02228 -2.27777 D17 -1.78224 -0.01249 -0.02600 0.00000 -0.03055 -1.81279 D18 -2.54782 0.00078 0.02812 0.00000 0.02736 -2.52046 D19 0.01001 0.00264 0.01395 0.00000 0.01421 0.02422 D20 -0.19517 -0.00812 -0.04087 0.00000 -0.04624 -0.24141 D21 0.85662 0.00175 -0.02759 0.00000 -0.02423 0.83239 D22 -2.99138 0.00494 0.02988 0.00000 0.03159 -2.95979 D23 3.02200 0.00481 -0.06392 0.00000 -0.07247 2.94953 D24 -0.75300 -0.00686 -0.05923 0.00000 -0.05211 -0.80512 D25 1.43696 -0.01663 -0.06455 0.00000 -0.06055 1.37641 D26 1.17445 -0.01003 0.02612 0.00000 0.02938 1.20382 D27 -0.04840 0.00162 -0.01006 0.00000 -0.01110 -0.05950 D28 -2.38484 0.01041 -0.01118 0.00000 -0.01008 -2.39493 D29 -0.52720 -0.00122 -0.00276 0.00000 -0.00360 -0.53081 D30 2.24344 -0.00391 0.01204 0.00000 0.01051 2.25395 D31 -1.11546 0.00297 -0.02588 0.00000 -0.02703 -1.14250 D32 2.37703 -0.01678 0.01912 0.00000 0.01658 2.39361 D33 -2.30557 0.01261 0.00648 0.00000 0.00993 -2.29564 D34 1.00800 0.00131 0.02917 0.00000 0.03101 1.03902 D35 -0.08798 0.00262 -0.00804 0.00000 -0.00855 -0.09653 D36 -0.15613 0.00056 -0.02038 0.00000 -0.02170 -0.17783 D37 -3.11978 -0.00675 0.01047 0.00000 0.00881 -3.11097 D38 0.15282 -0.00200 0.01760 0.00000 0.01853 0.17135 D39 -3.13030 0.00885 -0.00085 0.00000 0.00145 -3.12885 Item Value Threshold Converged? Maximum Force 0.062950 0.000450 NO RMS Force 0.012540 0.000300 NO Maximum Displacement 0.190188 0.001800 NO RMS Displacement 0.057215 0.001200 NO Predicted change in Energy=-9.445071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002862 -0.507850 0.109125 2 6 0 -0.005721 -0.421504 1.402936 3 6 0 1.080919 0.356115 2.090767 4 6 0 1.222369 1.674033 1.474271 5 6 0 1.253802 1.566623 -0.213974 6 6 0 1.128523 0.156156 -0.625937 7 1 0 -0.934454 -0.507092 -0.471156 8 1 0 -0.963108 -0.298162 1.940568 9 1 0 1.101581 0.084150 3.198001 10 1 0 0.245215 2.042681 1.886271 11 1 0 2.101771 2.219223 1.798609 12 1 0 2.119154 2.150830 -0.506363 13 1 0 0.242137 1.930170 -0.548999 14 1 0 1.299704 -0.123075 -1.668458 15 6 0 3.062230 -0.465774 1.601989 16 6 0 3.086431 -0.500892 0.132273 17 6 0 3.643282 -1.757110 2.040336 18 1 0 3.846554 0.296812 1.917253 19 6 0 3.684509 -1.784304 -0.245490 20 1 0 3.706732 0.300768 -0.349509 21 8 0 4.126137 -2.444488 0.915082 22 8 0 3.971358 -2.191889 3.132685 23 8 0 4.008998 -2.266126 -1.318613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.296717 0.000000 3 C 2.415688 1.502860 0.000000 4 C 2.848058 2.429931 1.461842 0.000000 5 C 2.443907 2.855423 2.609032 1.691950 0.000000 6 C 1.499444 2.395104 2.724469 2.592997 1.474729 7 H 1.102401 2.093345 3.371988 3.632338 3.025706 8 H 2.081165 1.104921 2.151438 2.980486 3.610285 9 H 3.331487 2.168885 1.140333 2.348097 3.723233 10 H 3.118043 2.523646 1.893336 1.122709 2.378005 11 H 3.833628 3.401694 2.144450 1.084332 2.279348 12 H 3.453417 3.844140 3.323254 2.225864 1.084261 13 H 2.536596 3.066244 3.185839 2.262760 1.125999 14 H 2.233753 3.350620 3.795953 3.621094 2.229958 15 C 3.404430 3.074720 2.200000 2.824920 3.270897 16 C 3.083664 3.343993 2.931252 3.163223 2.784427 17 C 4.306146 3.937683 3.321743 4.237215 4.673193 18 H 4.323283 3.952280 2.771707 2.996551 3.588441 19 C 3.912750 4.265246 4.100997 4.580372 4.139812 20 H 3.818751 4.168338 3.585095 3.374032 2.763625 21 O 4.626179 4.626306 4.301043 5.070185 5.061036 22 O 5.265630 4.684384 3.991561 5.025199 5.719410 23 O 4.602075 5.189164 5.203236 5.575872 4.847814 6 7 8 9 10 6 C 0.000000 7 H 2.172493 0.000000 8 H 3.341896 2.420926 0.000000 9 H 3.824711 4.237655 2.447497 0.000000 10 H 3.263495 3.667482 2.634870 2.507955 0.000000 11 H 3.328946 4.669399 3.968736 2.741754 1.866990 12 H 2.230330 4.048494 4.635231 4.362216 3.041060 13 H 1.984622 2.707521 3.551904 4.264556 2.437870 14 H 1.092759 2.563682 4.263337 4.874896 4.294013 15 C 3.014909 4.502568 4.043028 2.587241 3.782689 16 C 2.200000 4.065917 4.439571 3.698728 4.197473 17 C 4.134443 5.368967 4.832940 3.345246 5.099903 18 H 3.724956 5.404516 4.846378 3.036513 4.002332 19 C 3.231593 4.797605 5.346757 4.692576 5.569467 20 H 2.597015 4.712541 5.235511 4.406650 4.473821 21 O 4.257203 5.593276 5.617717 4.555619 6.011609 22 O 5.265194 6.316107 5.418145 3.663365 5.776614 23 O 3.826799 5.315083 6.262346 5.863162 6.557680 11 12 13 14 15 11 H 0.000000 12 H 2.306052 0.000000 13 H 3.008829 1.890424 0.000000 14 H 4.260308 2.681903 2.566603 0.000000 15 C 2.858383 3.490151 4.280213 3.730919 0.000000 16 C 3.338451 2.893978 3.803183 2.564716 1.470334 17 C 4.271524 4.907203 5.645218 4.681621 1.482336 18 H 2.598848 3.506453 4.662841 4.418152 1.138461 19 C 4.765673 4.243073 5.073398 3.236018 2.353493 20 H 3.297087 2.442895 3.833819 2.777238 2.193471 21 O 5.160318 5.212047 6.030475 4.477986 2.349265 22 O 4.973231 5.960918 6.667328 5.871004 2.479721 23 O 5.785581 4.872449 5.691261 3.472078 3.559150 16 17 18 19 20 16 C 0.000000 17 C 2.351356 0.000000 18 H 2.097683 2.067623 0.000000 19 C 1.465452 2.286359 3.005788 0.000000 20 H 1.122295 3.154402 2.271074 2.087784 0.000000 21 O 2.339091 1.404220 2.932105 1.406345 3.051479 22 O 3.555987 1.220611 2.772451 3.414744 4.290576 23 O 2.464194 3.416926 4.131085 1.220261 2.760339 21 22 23 21 O 0.000000 22 O 2.237303 0.000000 23 O 2.243864 4.452076 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 1.874270 0.588483 1.424094 2 6 0 1.853424 -0.707146 1.375246 3 6 0 1.486952 -1.384077 0.084490 4 6 0 2.272060 -0.826505 -1.015374 5 6 0 2.287295 0.864734 -0.968765 6 6 0 1.496180 1.338629 0.182055 7 1 0 2.624119 1.126907 2.026684 8 1 0 2.625923 -1.291075 1.907339 9 1 0 1.224013 -2.474924 0.287650 10 1 0 3.226410 -1.297789 -0.658184 11 1 0 1.935985 -1.138442 -1.997985 12 1 0 2.026822 1.165728 -1.977319 13 1 0 3.312622 1.137651 -0.591811 14 1 0 1.252514 2.399870 0.274335 15 6 0 -0.518572 -0.770761 -0.580129 16 6 0 -0.465120 0.698600 -0.581925 17 6 0 -1.823858 -1.120554 0.029126 18 1 0 -0.641150 -1.088278 -1.666523 19 6 0 -1.725703 1.163550 0.003142 20 1 0 -0.386532 1.167454 -1.598559 21 8 0 -2.563093 0.056488 0.228969 22 8 0 -2.424728 -2.175358 0.156549 23 8 0 -2.214966 2.271768 0.149809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620437 0.6573550 0.5245024 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 403.4964739366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 16.522114 Diff= 0.122D+02 RMSDP= 0.188D+00. It= 2 PL= 0.532D-01 DiagD=T ESCF= 3.473984 Diff=-0.130D+02 RMSDP= 0.534D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= 2.546703 Diff=-0.927D+00 RMSDP= 0.261D-02. It= 4 PL= 0.495D-02 DiagD=F ESCF= 2.392345 Diff=-0.154D+00 RMSDP= 0.363D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= 2.436239 Diff= 0.439D-01 RMSDP= 0.159D-03. It= 6 PL= 0.972D-03 DiagD=F ESCF= 2.435656 Diff=-0.583D-03 RMSDP= 0.159D-03. It= 7 PL= 0.212D-03 DiagD=F ESCF= 2.435276 Diff=-0.380D-03 RMSDP= 0.162D-04. It= 8 PL= 0.982D-04 DiagD=F ESCF= 2.435446 Diff= 0.170D-03 RMSDP= 0.886D-05. It= 9 PL= 0.607D-04 DiagD=F ESCF= 2.435445 Diff=-0.142D-05 RMSDP= 0.114D-04. It= 10 PL= 0.292D-04 DiagD=F ESCF= 2.435443 Diff=-0.161D-05 RMSDP= 0.163D-05. It= 11 PL= 0.148D-04 DiagD=F ESCF= 2.435444 Diff= 0.726D-06 RMSDP= 0.101D-05. It= 12 PL= 0.106D-04 DiagD=F ESCF= 2.435444 Diff=-0.169D-07 RMSDP= 0.193D-05. It= 13 PL= 0.216D-05 DiagD=F ESCF= 2.435444 Diff=-0.376D-07 RMSDP= 0.109D-06. It= 14 PL= 0.113D-05 DiagD=F ESCF= 2.435444 Diff= 0.233D-07 RMSDP= 0.588D-07. Energy= 0.089502668172 NIter= 15. Dipole moment= 3.373058 -0.076863 -0.709571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021225912 0.033696117 -0.084400283 2 6 0.011914523 0.047877094 0.075333865 3 6 0.047307611 -0.091517328 0.005132950 4 6 -0.011518141 -0.016248011 -0.048911699 5 6 -0.032159326 -0.004923093 0.078525586 6 6 0.052658355 -0.049124503 0.029275181 7 1 0.001214155 -0.023882779 -0.006069356 8 1 -0.000149506 -0.025252628 0.009986857 9 1 0.008154858 0.018390690 -0.021995252 10 1 0.000594413 0.027509282 -0.014311433 11 1 0.011158015 0.011637841 0.003853461 12 1 0.009400243 0.003645687 -0.011895367 13 1 0.007353207 0.019781623 0.000025306 14 1 0.001585400 -0.000573359 -0.002726694 15 6 -0.029415695 0.043096556 -0.000323289 16 6 -0.048123209 0.041084027 -0.021867905 17 6 -0.001099068 0.001562952 0.007812933 18 1 -0.025839076 0.002957519 0.011496849 19 6 0.001507309 -0.009524318 -0.005669612 20 1 -0.016086648 0.001239024 -0.000640111 21 8 -0.005466759 -0.015481050 -0.001654923 22 8 -0.003579727 -0.007551736 -0.000130265 23 8 -0.000636846 -0.008399605 -0.000846800 ------------------------------------------------------------------- Cartesian Forces: Max 0.091517328 RMS 0.028631395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070319325 RMS 0.015041934 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.8648532E-02 0.2197295E-01 0.3935989 Update second derivatives using D2CorL and points 6 7 RFO step: Lambda= 1.58065979D-02. Quartic linear search produced a step of 0.10386. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.10781481 RMS(Int)= 0.04682704 Iteration 2 RMS(Cart)= 0.06854117 RMS(Int)= 0.02237655 Iteration 3 RMS(Cart)= 0.01805237 RMS(Int)= 0.01911710 Iteration 4 RMS(Cart)= 0.00133029 RMS(Int)= 0.01910706 Iteration 5 RMS(Cart)= 0.00007744 RMS(Int)= 0.01910701 Iteration 6 RMS(Cart)= 0.00000806 RMS(Int)= 0.01910701 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.01910701 Iteration 1 RMS(Cart)= 0.00343433 RMS(Int)= 0.00159984 Iteration 2 RMS(Cart)= 0.00103380 RMS(Int)= 0.00177159 Iteration 3 RMS(Cart)= 0.00043320 RMS(Int)= 0.00193032 Iteration 4 RMS(Cart)= 0.00018879 RMS(Int)= 0.00201132 Iteration 5 RMS(Cart)= 0.00008252 RMS(Int)= 0.00204869 Iteration 6 RMS(Cart)= 0.00003607 RMS(Int)= 0.00206537 Iteration 7 RMS(Cart)= 0.00001577 RMS(Int)= 0.00207273 Iteration 8 RMS(Cart)= 0.00000689 RMS(Int)= 0.00207597 Iteration 9 RMS(Cart)= 0.00000301 RMS(Int)= 0.00207738 Iteration 10 RMS(Cart)= 0.00000132 RMS(Int)= 0.00207800 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00207827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45044 0.07032 -0.00126 0.13353 0.13814 2.58858 R2 2.83354 -0.03651 0.00400 -0.03374 -0.03221 2.80133 R3 2.08324 0.00215 0.00142 0.00386 0.00530 2.08853 R4 4.79347 0.00934 0.02237 0.16533 0.19057 4.98405 R5 2.83999 -0.03325 0.00348 -0.06370 -0.04306 2.79694 R6 2.08800 0.00217 0.00027 -0.01097 -0.01069 2.07731 R7 4.76900 0.00911 0.02739 0.25469 0.26469 5.03369 R8 2.76248 0.02229 -0.00253 0.09876 0.10580 2.86828 R9 2.15492 -0.02581 0.00247 -0.10373 -0.07370 2.08122 R10 4.15740 -0.05909 0.00000 0.00000 0.00000 4.15740 R11 3.19732 -0.04658 0.01659 -0.21735 -0.21177 2.98556 R12 2.12161 0.00049 -0.00127 -0.03027 -0.02420 2.09741 R13 2.04909 0.01605 -0.00080 0.06020 0.05941 2.10850 R14 5.33833 0.00491 0.00610 -0.17201 -0.14030 5.19803 R15 2.78683 0.01080 -0.00207 0.04089 0.02580 2.81263 R16 2.04896 0.01267 -0.00078 0.04819 0.04742 2.09637 R17 2.12783 -0.00306 -0.00164 -0.01398 -0.01674 2.11109 R18 2.06502 0.00300 -0.00054 -0.00097 -0.00151 2.06351 R19 4.15740 -0.06713 0.00000 0.00000 0.00000 4.15740 R20 4.88918 -0.00386 -0.00545 -0.10799 -0.15205 4.73712 R21 2.77853 -0.00297 0.00409 0.02952 0.06315 2.84168 R22 2.80121 0.00989 0.00047 0.01275 0.03168 2.83289 R23 2.15138 -0.01264 0.00072 -0.06951 -0.06879 2.08259 R24 2.76930 0.02132 -0.00052 0.02560 0.01916 2.78846 R25 2.12083 -0.00773 0.00022 -0.05069 -0.05047 2.07036 R26 2.65359 0.00888 -0.00025 0.00142 -0.01059 2.64300 R27 2.30662 0.00161 0.00017 0.00172 0.00189 2.30851 R28 2.65761 0.00696 -0.00049 -0.00296 -0.03304 2.62457 R29 2.30596 0.00389 0.00022 0.00443 0.00465 2.31061 A1 2.05399 -0.00291 -0.00064 -0.00240 -0.00897 2.04502 A2 2.11709 0.00661 0.00091 0.05064 0.03424 2.15133 A3 1.96054 0.00578 -0.00160 0.10414 0.08664 2.04717 A4 2.07867 -0.00744 -0.00144 -0.04855 -0.05000 2.02868 A5 2.09284 0.00993 -0.00030 0.09304 0.06890 2.16175 A6 1.92415 0.01021 -0.00101 0.14231 0.12120 2.04535 A7 1.92136 -0.00255 0.00955 -0.05624 -0.04970 1.87166 A8 1.91144 0.00796 -0.00702 0.22943 0.21208 2.12352 A9 1.93498 0.00240 -0.00716 0.18408 0.16413 2.09911 A10 2.24304 -0.00786 0.00232 -0.19154 -0.18708 2.05597 A11 1.94482 0.00373 -0.00432 0.04085 0.04286 1.98768 A12 1.62788 0.01433 0.00660 0.17542 0.18588 1.81376 A13 1.98845 0.00205 -0.00070 -0.08552 -0.08703 1.90143 A14 1.98579 -0.01035 -0.00515 -0.00498 -0.05583 1.92995 A15 1.89158 -0.00325 0.00108 0.03553 0.04489 1.93647 A16 1.55572 0.00101 -0.00197 0.04740 0.05255 1.60828 A17 2.01640 -0.00429 0.00264 -0.14960 -0.12776 1.88864 A18 2.49641 0.01485 0.00514 0.20773 0.18692 2.68332 A19 1.40921 0.00333 -0.00069 -0.13955 -0.12319 1.28603 A20 1.91545 0.01400 -0.00251 0.00823 0.00267 1.91812 A21 1.82317 0.00010 -0.00543 0.07508 0.07291 1.89607 A22 1.83350 -0.00325 -0.01038 0.03438 0.02107 1.85457 A23 2.10342 -0.01370 0.00602 -0.08860 -0.07899 2.02443 A24 1.72071 0.01692 0.00838 0.11333 0.11584 1.83655 A25 2.05202 -0.01166 0.00305 -0.12888 -0.12551 1.92651 A26 1.92876 -0.00524 0.00730 -0.04186 -0.01942 1.90934 A27 2.06250 0.00172 -0.00087 0.03705 0.02945 2.09195 A28 1.94647 0.00320 -0.00485 0.09872 0.08514 2.03162 A29 2.09162 0.00378 -0.00204 -0.00398 -0.01030 2.08131 A30 1.68481 -0.00314 0.00331 -0.06428 -0.05507 1.62974 A31 1.68411 -0.00012 -0.00466 -0.02310 -0.03404 1.65007 A32 1.81917 0.00384 0.00027 -0.03434 -0.04022 1.77895 A33 2.23036 -0.01355 0.00139 -0.29939 -0.29802 1.93234 A34 1.88461 -0.01310 -0.01529 0.09872 0.07933 1.96394 A35 0.89352 -0.00247 0.00025 -0.01627 -0.01234 0.88117 A36 1.55442 -0.00206 0.00196 -0.02745 -0.03907 1.51534 A37 2.76126 -0.00803 -0.00022 -0.22284 -0.25162 2.50964 A38 1.52461 -0.00698 -0.01290 0.08097 0.07730 1.60191 A39 2.25773 0.00019 0.00104 -0.02250 -0.02525 2.23248 A40 1.87528 -0.00428 -0.00054 -0.16007 -0.13585 1.73943 A41 1.78123 -0.02270 -0.01322 -0.03765 -0.05168 1.72955 A42 1.84246 0.00414 -0.00183 -0.00283 -0.05465 1.78780 A43 1.85612 0.01652 0.00750 0.09522 0.10253 1.95865 A44 1.80451 0.00837 0.00997 0.19962 0.21513 2.01964 A45 1.89939 -0.00025 -0.00206 0.02075 0.01517 1.91456 A46 2.13640 -0.00751 0.00095 -0.17992 -0.23377 1.90263 A47 1.70178 -0.01566 -0.01306 -0.06283 -0.07737 1.62441 A48 1.86012 -0.00152 0.00027 -0.01116 0.01349 1.87361 A49 2.00550 0.00962 0.00546 0.05846 0.06210 2.06759 A50 1.86434 0.01659 0.00937 0.18636 0.19392 2.05825 A51 1.90102 -0.00039 0.00084 0.00178 0.03746 1.93848 A52 2.31897 0.00686 -0.00054 0.02623 0.01448 2.33345 A53 2.03795 -0.00429 -0.00101 -0.03436 -0.05390 1.98406 A54 1.90345 -0.00134 0.00003 0.00813 0.00635 1.90980 A55 2.31996 0.00820 -0.00003 0.01354 0.01676 2.33671 A56 2.04527 -0.00491 -0.00031 -0.02226 -0.02448 2.02080 A57 1.90025 -0.00009 0.00030 0.00358 0.00133 1.90158 D1 0.02404 -0.00136 0.00325 -0.04108 -0.04279 -0.01875 D2 2.48485 0.02265 -0.00171 0.30962 0.30201 2.78685 D3 -2.51022 -0.02031 0.00624 -0.35065 -0.34270 -2.85292 D4 -0.91671 0.00606 0.00043 -0.02100 -0.01379 -0.93049 D5 2.86334 0.00444 -0.00462 -0.00526 -0.00786 2.85548 D6 1.66964 0.02400 -0.00152 0.24790 0.25274 1.92237 D7 0.87121 -0.00253 -0.00424 0.05280 0.03723 0.90844 D8 -2.85646 -0.00861 0.00234 -0.04614 -0.07625 -2.93271 D9 -1.64982 -0.02511 0.00003 -0.25742 -0.27044 -1.92027 D10 -0.81192 -0.00219 0.00325 -0.06105 -0.05544 -0.86736 D11 1.23266 -0.00592 -0.00035 0.02680 0.00108 1.23374 D12 3.05888 -0.00211 -0.00113 -0.13677 -0.11655 2.94233 D13 0.92445 0.00285 0.00825 -0.11860 -0.09702 0.82743 D14 -1.22506 0.00341 0.00957 0.16551 0.16109 -1.06397 D15 0.00027 -0.00195 -0.00033 -0.01199 -0.00582 -0.00555 D16 -2.27777 0.00598 -0.00231 0.04086 0.04038 -2.23739 D17 -1.81279 -0.01599 -0.00317 -0.24371 -0.22731 -2.04010 D18 -2.52046 -0.00289 0.00284 -0.07547 -0.07595 -2.59641 D19 0.02422 0.00344 0.00148 -0.05554 -0.04616 -0.02194 D20 -0.24141 -0.00528 -0.00480 0.22913 0.27317 0.03176 D21 0.83239 0.00349 -0.00252 0.05160 0.04478 0.87718 D22 -2.95979 0.00421 0.00328 0.05230 0.05550 -2.90429 D23 2.94953 0.00567 -0.00753 0.09504 0.08632 3.03585 D24 -0.80512 -0.00396 -0.00541 0.00073 -0.00590 -0.81102 D25 1.37641 -0.01290 -0.00629 -0.14941 -0.14048 1.23594 D26 1.20382 -0.01036 0.00305 -0.04683 -0.03173 1.17210 D27 -0.05950 0.00046 -0.00115 0.08190 0.06767 0.00818 D28 -2.39493 0.01149 -0.00105 0.30705 0.33807 -2.05686 D29 -0.53081 -0.00169 -0.00037 0.02077 0.01565 -0.51516 D30 2.25395 -0.00337 0.00109 -0.23174 -0.23465 2.01930 D31 -1.14250 0.00655 -0.00281 -0.26921 -0.25156 -1.39405 D32 2.39361 -0.01562 0.00172 -0.60000 -0.48256 1.91105 D33 -2.29564 0.01040 0.00103 0.20539 0.18599 -2.10965 D34 1.03902 -0.00159 0.00322 0.21191 0.19799 1.23701 D35 -0.09653 0.00228 -0.00089 0.07503 0.05962 -0.03691 D36 -0.17783 0.00410 -0.00225 -0.02619 0.01337 -0.16446 D37 -3.11097 -0.00576 0.00091 -0.00458 0.01845 -3.09252 D38 0.17135 -0.00412 0.00192 -0.03037 -0.04815 0.12320 D39 -3.12885 0.00731 0.00015 -0.03187 -0.05326 3.10107 Item Value Threshold Converged? Maximum Force 0.070319 0.000450 NO RMS Force 0.012842 0.000300 NO Maximum Displacement 0.642180 0.001800 NO RMS Displacement 0.154325 0.001200 NO Predicted change in Energy=-8.027486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048078 -0.538228 0.074198 2 6 0 0.008587 -0.467082 1.441595 3 6 0 1.123647 0.257388 2.091523 4 6 0 1.228542 1.615526 1.421994 5 6 0 1.257991 1.550146 -0.156267 6 6 0 1.180959 0.133484 -0.606163 7 1 0 -0.827718 -0.806177 -0.544397 8 1 0 -0.901429 -0.626908 2.037166 9 1 0 1.290282 0.206604 3.178991 10 1 0 0.325497 2.156840 1.773233 11 1 0 2.127961 2.145215 1.816219 12 1 0 2.132501 2.128486 -0.518788 13 1 0 0.307608 2.021342 -0.506622 14 1 0 1.412554 -0.109713 -1.645199 15 6 0 3.208466 -0.281392 1.640692 16 6 0 3.194169 -0.348643 0.138512 17 6 0 3.483422 -1.704102 2.024872 18 1 0 3.927983 0.463365 2.017736 19 6 0 3.528851 -1.734176 -0.243135 20 1 0 3.661927 0.466110 -0.425132 21 8 0 3.786310 -2.478899 0.900560 22 8 0 3.730774 -2.259419 3.084482 23 8 0 3.794023 -2.280475 -1.304401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369816 0.000000 3 C 2.420631 1.480075 0.000000 4 C 2.801554 2.413696 1.517830 0.000000 5 C 2.424523 2.860661 2.596503 1.579889 0.000000 6 C 1.482399 2.434840 2.701138 2.512396 1.488380 7 H 1.105204 2.181411 3.447763 3.736248 3.170661 8 H 2.182354 1.099263 2.210400 3.153367 3.770121 9 H 3.426016 2.261667 1.101332 2.252978 3.595843 10 H 3.197979 2.663715 2.084770 1.109901 2.227239 11 H 3.815943 3.384698 2.155998 1.115768 2.236438 12 H 3.436250 3.884724 3.366380 2.201569 1.109354 13 H 2.637443 3.174463 3.244659 2.175401 1.117141 14 H 2.236459 3.409859 3.765810 3.523916 2.235161 15 C 3.536654 3.211440 2.200000 2.750677 3.223033 16 C 3.152454 3.443833 2.910084 3.060878 2.727833 17 C 4.118978 3.734289 3.069271 4.058063 4.505556 18 H 4.453560 4.069316 2.812858 2.994890 3.610573 19 C 3.694154 4.103182 3.898969 4.391421 3.993885 20 H 3.783905 4.207424 3.580501 3.264107 2.650723 21 O 4.292256 4.314084 3.999429 4.855757 4.872625 22 O 5.058316 4.445922 3.757313 4.903083 5.579417 23 O 4.355235 5.015817 5.010385 5.403124 4.735328 6 7 8 9 10 6 C 0.000000 7 H 2.218459 0.000000 8 H 3.449887 2.588830 0.000000 9 H 3.787438 4.401734 2.608084 0.000000 10 H 3.238412 3.934563 3.053565 2.590441 0.000000 11 H 3.288132 4.797840 4.112261 2.513377 1.803015 12 H 2.212036 4.168429 4.830096 4.251650 2.918806 13 H 2.082465 3.047172 3.865987 4.224058 2.283949 14 H 1.091961 2.591457 4.379706 4.836095 4.243187 15 C 3.054711 4.619610 4.143405 2.506777 3.778102 16 C 2.200000 4.105031 4.522858 3.630096 4.144760 17 C 3.949734 5.098366 4.515243 3.129322 4.994265 18 H 3.813110 5.549140 4.950989 2.893425 3.988176 19 C 3.022009 4.464486 5.104233 4.526452 5.428372 20 H 2.509705 4.667960 5.299229 4.322239 4.338565 21 O 3.985299 5.116166 5.166879 4.316634 5.850543 22 O 5.084132 6.005041 5.021879 3.470764 5.728755 23 O 3.625305 4.910362 5.995634 5.705707 6.418121 11 12 13 14 15 11 H 0.000000 12 H 2.335072 0.000000 13 H 2.953748 1.828076 0.000000 14 H 4.192603 2.607040 2.656814 0.000000 15 C 2.662089 3.410068 4.281182 3.748580 0.000000 16 C 3.189173 2.774049 3.790153 2.532363 1.503753 17 C 4.086324 4.794155 5.511188 4.505551 1.499099 18 H 2.471701 3.525669 4.680470 4.480278 1.102057 19 C 4.610108 4.116544 4.954770 3.013864 2.400423 20 H 3.193134 2.260843 3.698222 2.622940 2.243216 21 O 4.997097 5.096825 5.859496 4.210540 2.389715 22 O 4.855749 5.898453 6.552787 5.689048 2.503983 23 O 5.665753 4.776691 5.594387 3.240331 3.607324 16 17 18 19 20 16 C 0.000000 17 C 2.340789 0.000000 18 H 2.174701 2.212599 0.000000 19 C 1.475591 2.268661 3.178054 0.000000 20 H 1.095588 3.277835 2.457315 2.211806 0.000000 21 O 2.338662 1.398616 3.150407 1.388861 3.232028 22 O 3.552148 1.221612 2.930937 3.374862 4.444169 23 O 2.484713 3.393042 4.310823 1.222720 2.886917 21 22 23 21 O 0.000000 22 O 2.195626 0.000000 23 O 2.213885 4.389390 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 1.723509 0.609337 1.462790 2 6 0 1.703004 -0.760109 1.438452 3 6 0 1.334631 -1.386112 0.148861 4 6 0 2.228710 -0.779560 -0.917219 5 6 0 2.275530 0.799406 -0.890391 6 6 0 1.401309 1.313739 0.198862 7 1 0 2.225135 1.194078 2.255207 8 1 0 2.216347 -1.393518 2.175778 9 1 0 1.100760 -2.459662 0.073183 10 1 0 3.230837 -1.203338 -0.698053 11 1 0 1.903713 -1.152135 -1.917471 12 1 0 2.055841 1.177963 -1.909752 13 1 0 3.314700 1.076419 -0.588077 14 1 0 1.141176 2.374081 0.218475 15 6 0 -0.521587 -0.801813 -0.877321 16 6 0 -0.449531 0.699090 -0.819273 17 6 0 -1.716525 -1.100868 -0.022925 18 1 0 -0.567857 -1.177147 -1.912460 19 6 0 -1.608108 1.165178 -0.033253 20 1 0 -0.197204 1.245542 -1.734716 21 8 0 -2.383841 0.074340 0.337218 22 8 0 -2.350170 -2.117663 0.215727 23 8 0 -2.097126 2.264322 0.185354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388870 0.7061026 0.5668841 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 407.4396140565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.547058 Diff= 0.112D+02 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 1.827458 Diff=-0.137D+02 RMSDP= 0.595D-02. It= 3 PL= 0.184D-01 DiagD=F ESCF= 0.755592 Diff=-0.107D+01 RMSDP= 0.339D-02. It= 4 PL= 0.890D-02 DiagD=F ESCF= 0.526275 Diff=-0.229D+00 RMSDP= 0.694D-03. It= 5 PL= 0.480D-02 DiagD=F ESCF= 0.584897 Diff= 0.586D-01 RMSDP= 0.421D-03. It= 6 PL= 0.304D-02 DiagD=F ESCF= 0.581444 Diff=-0.345D-02 RMSDP= 0.740D-03. It= 7 PL= 0.382D-03 DiagD=F ESCF= 0.575025 Diff=-0.642D-02 RMSDP= 0.502D-04. It= 8 PL= 0.226D-03 DiagD=F ESCF= 0.578918 Diff= 0.389D-02 RMSDP= 0.322D-04. It= 9 PL= 0.153D-03 DiagD=F ESCF= 0.578898 Diff=-0.201D-04 RMSDP= 0.508D-04. It= 10 PL= 0.606D-04 DiagD=F ESCF= 0.578866 Diff=-0.311D-04 RMSDP= 0.550D-05. It= 11 PL= 0.307D-04 DiagD=F ESCF= 0.578883 Diff= 0.164D-04 RMSDP= 0.375D-05. It= 12 PL= 0.212D-04 DiagD=F ESCF= 0.578883 Diff=-0.243D-06 RMSDP= 0.720D-05. It= 13 PL= 0.286D-05 DiagD=F ESCF= 0.578882 Diff=-0.546D-06 RMSDP= 0.446D-06. It= 14 PL= 0.151D-05 DiagD=F ESCF= 0.578882 Diff= 0.329D-06 RMSDP= 0.312D-06. It= 15 PL= 0.114D-05 DiagD=F ESCF= 0.578882 Diff=-0.161D-08 RMSDP= 0.472D-06. It= 16 PL= 0.413D-06 DiagD=F ESCF= 0.578882 Diff=-0.242D-08 RMSDP= 0.747D-07. Energy= 0.021273954233 NIter= 17. Dipole moment= 2.959480 -0.122739 -0.736750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018188961 0.018726297 0.008314320 2 6 0.026620283 0.016308697 -0.012107534 3 6 0.031476988 -0.001226332 -0.024559639 4 6 0.011784756 -0.014370696 -0.010792745 5 6 -0.006485525 -0.002352156 0.042213901 6 6 0.027297332 -0.020735399 0.028977507 7 1 0.008835185 -0.011042278 0.002573595 8 1 0.005799736 -0.014002855 0.001006685 9 1 -0.003052968 -0.001755879 -0.004032452 10 1 -0.005667553 0.009605407 -0.003044221 11 1 0.001779697 0.001899081 -0.003598211 12 1 0.002369387 -0.002189242 -0.004057231 13 1 -0.000721888 0.008815255 -0.003820233 14 1 -0.000207325 -0.001688308 -0.002869574 15 6 -0.049012130 -0.014631510 -0.046172392 16 6 -0.053048242 0.019282748 0.011325293 17 6 0.017348591 0.014704908 0.015516510 18 1 -0.015575456 0.003062594 0.012479269 19 6 0.010609652 0.010875774 -0.010307196 20 1 -0.002103839 -0.000422355 -0.002628262 21 8 -0.010843697 -0.015320514 0.002888375 22 8 -0.008982698 -0.001124056 0.005885006 23 8 -0.006409247 -0.002419182 -0.003190771 ------------------------------------------------------------------- Cartesian Forces: Max 0.053048242 RMS 0.016433792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044134422 RMS 0.009977324 Search for a local minimum. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2979958E-01 0.1235044 0.2412836 Update second derivatives using D2CorL and points 7 8 Trust test= 8.50D-01 RLast= 1.43D+00 DXMaxT set to 8.49D-01 RFO step: Lambda= 8.75353485D-03. Quartic linear search produced a step of 0.14367. Iteration 1 RMS(Cart)= 0.10622289 RMS(Int)= 0.05175651 Iteration 2 RMS(Cart)= 0.06811219 RMS(Int)= 0.01375800 Iteration 3 RMS(Cart)= 0.00507934 RMS(Int)= 0.01283167 Iteration 4 RMS(Cart)= 0.00009037 RMS(Int)= 0.01283155 Iteration 5 RMS(Cart)= 0.00000550 RMS(Int)= 0.01283155 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.01283155 Iteration 1 RMS(Cart)= 0.00136779 RMS(Int)= 0.00064786 Iteration 2 RMS(Cart)= 0.00044308 RMS(Int)= 0.00071824 Iteration 3 RMS(Cart)= 0.00019231 RMS(Int)= 0.00078490 Iteration 4 RMS(Cart)= 0.00008561 RMS(Int)= 0.00081965 Iteration 5 RMS(Cart)= 0.00003813 RMS(Int)= 0.00083599 Iteration 6 RMS(Cart)= 0.00001698 RMS(Int)= 0.00084343 Iteration 7 RMS(Cart)= 0.00000756 RMS(Int)= 0.00084678 Iteration 8 RMS(Cart)= 0.00000336 RMS(Int)= 0.00084827 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00084894 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00084924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58858 -0.02352 0.01985 0.07331 0.09980 2.68837 R2 2.80133 -0.03413 -0.00463 -0.07217 -0.07288 2.72845 R3 2.08853 -0.00576 0.00076 0.01121 0.01197 2.10050 R4 4.98405 0.00485 0.02738 0.10096 0.12754 5.11158 R5 2.79694 -0.03286 -0.00619 -0.09293 -0.09326 2.70368 R6 2.07731 -0.00222 -0.00154 -0.00243 -0.00396 2.07334 R7 5.03369 0.00484 0.03803 0.12462 0.15699 5.19069 R8 2.86828 -0.01420 0.01520 -0.03423 -0.02236 2.84592 R9 2.08122 -0.00506 -0.01059 -0.02351 -0.02317 2.05804 R10 4.15740 -0.03428 0.00000 0.00000 0.00000 4.15740 R11 2.98556 -0.02794 -0.03042 -0.18988 -0.23328 2.75227 R12 2.09741 0.00628 -0.00348 0.01963 0.01866 2.11607 R13 2.10850 0.00106 0.00853 0.01848 0.02702 2.13551 R14 5.19803 0.00936 -0.02016 0.18046 0.17130 5.36933 R15 2.81263 0.00059 0.00371 0.05149 0.04615 2.85878 R16 2.09637 0.00205 0.00681 0.04675 0.05356 2.14994 R17 2.11109 0.00362 -0.00241 -0.00945 -0.01147 2.09962 R18 2.06351 0.00306 -0.00022 0.00432 0.00410 2.06761 R19 4.15740 -0.04413 0.00000 0.00000 0.00000 4.15740 R20 4.73712 -0.00127 -0.02185 0.09739 0.06308 4.80020 R21 2.84168 -0.02797 0.00907 -0.11623 -0.08237 2.75931 R22 2.83289 -0.00471 0.00455 -0.06460 -0.04322 2.78966 R23 2.08259 -0.00383 -0.00988 0.00446 -0.00542 2.07716 R24 2.78846 0.00180 0.00275 0.02032 0.01766 2.80612 R25 2.07036 0.00014 -0.00725 -0.01069 -0.01794 2.05242 R26 2.64300 0.00936 -0.00152 0.03804 0.02807 2.67107 R27 2.30851 0.00380 0.00027 -0.00042 -0.00015 2.30836 R28 2.62457 0.01494 -0.00475 0.07419 0.04706 2.67162 R29 2.31061 0.00246 0.00067 -0.00177 -0.00111 2.30950 A1 2.04502 0.00147 -0.00129 0.04440 0.02808 2.07310 A2 2.15133 -0.00044 0.00492 0.00735 -0.01701 2.13432 A3 2.04717 0.00166 0.01245 0.04217 0.02512 2.07230 A4 2.02868 0.00307 -0.00718 -0.01509 -0.02828 2.00039 A5 2.16175 -0.00105 0.00990 0.00993 0.00144 2.16319 A6 2.04535 0.00092 0.01741 0.07394 0.07349 2.11883 A7 1.87166 0.01053 -0.00714 0.12508 0.11728 1.98895 A8 2.12352 -0.00628 0.03047 -0.05334 -0.02961 2.09391 A9 2.09911 -0.01388 0.02358 -0.26588 -0.24617 1.85294 A10 2.05597 0.00084 -0.02688 0.02613 -0.00642 2.04954 A11 1.98768 -0.00447 0.00616 -0.01134 -0.00709 1.98059 A12 1.81376 0.00551 0.02670 -0.05617 -0.01613 1.79763 A13 1.90143 0.00449 -0.01250 0.03914 0.02661 1.92803 A14 1.92995 -0.00406 -0.00802 -0.04672 -0.07435 1.85560 A15 1.93647 -0.00430 0.00645 0.04492 0.05260 1.98906 A16 1.60828 -0.00094 0.00755 -0.02607 -0.01455 1.59372 A17 1.88864 0.00392 -0.01836 0.02647 0.01095 1.89959 A18 2.68332 0.00369 0.02685 -0.02676 -0.01956 2.66377 A19 1.28603 0.00169 -0.01770 0.15232 0.13714 1.42317 A20 1.91812 0.00108 0.00038 0.10783 0.10063 2.01875 A21 1.89607 0.00504 0.01047 0.06842 0.08144 1.97751 A22 1.85457 0.00280 0.00303 0.11306 0.10524 1.95982 A23 2.02443 -0.00710 -0.01135 -0.17095 -0.18041 1.84401 A24 1.83655 0.00321 0.01664 -0.00712 0.00068 1.83723 A25 1.92651 -0.00439 -0.01803 -0.09013 -0.11834 1.80816 A26 1.90934 0.00401 -0.00279 -0.04287 -0.03250 1.87684 A27 2.09195 -0.00143 0.00423 0.04392 0.04194 2.13390 A28 2.03162 -0.00984 0.01223 -0.12335 -0.11740 1.91422 A29 2.08131 0.00150 -0.00148 0.01274 0.00532 2.08664 A30 1.62974 0.00495 -0.00791 0.08271 0.07324 1.70298 A31 1.65007 -0.00056 -0.00489 0.02343 0.02297 1.67304 A32 1.77895 -0.00143 -0.00578 0.11080 0.08393 1.86287 A33 1.93234 -0.00451 -0.04282 0.28165 0.22007 2.15240 A34 1.96394 -0.01428 0.01140 -0.41595 -0.40112 1.56282 A35 0.88117 -0.00453 -0.00177 -0.03196 -0.03427 0.84690 A36 1.51534 0.00162 -0.00561 0.04354 0.02031 1.53565 A37 2.50964 -0.00785 -0.03615 0.26349 0.19456 2.70420 A38 1.60191 -0.00665 0.01111 -0.33605 -0.30912 1.29280 A39 2.23248 -0.00258 -0.00363 0.09675 0.06935 2.30182 A40 1.73943 -0.00934 -0.01952 0.18231 0.15633 1.89576 A41 1.72955 -0.01453 -0.00742 -0.36890 -0.38514 1.34440 A42 1.78780 0.01253 -0.00785 0.14350 0.08888 1.87669 A43 1.95865 0.01371 0.01473 0.02168 0.03757 1.99622 A44 2.01964 -0.00284 0.03091 -0.06443 -0.01871 2.00093 A45 1.91456 -0.00215 0.00218 -0.06531 -0.06287 1.85169 A46 1.90263 -0.01005 -0.03358 0.16969 0.10128 2.00392 A47 1.62441 -0.00220 -0.01112 -0.09519 -0.10707 1.51733 A48 1.87361 0.00255 0.00194 -0.04825 -0.02434 1.84927 A49 2.06759 0.00650 0.00892 0.06470 0.07264 2.14024 A50 2.05825 0.00193 0.02786 -0.01524 0.01157 2.06982 A51 1.93848 -0.00503 0.00538 -0.08687 -0.05600 1.88247 A52 2.33345 0.00134 0.00208 0.08848 0.06911 2.40256 A53 1.98406 0.00792 -0.00774 0.04360 0.01340 1.99746 A54 1.90980 -0.00287 0.00091 -0.01337 -0.01916 1.89064 A55 2.33671 0.00196 0.00241 0.05048 0.05137 2.38808 A56 2.02080 0.00315 -0.00352 -0.01136 -0.01693 2.00387 A57 1.90158 -0.00507 0.00019 0.02384 0.01831 1.91989 D1 -0.01875 0.00274 -0.00615 0.10484 0.09466 0.07591 D2 2.78685 0.01306 0.04339 0.35455 0.38871 -3.10762 D3 -2.85292 -0.00775 -0.04923 -0.25733 -0.30334 3.12693 D4 -0.93049 0.00685 -0.00198 0.06966 0.06472 -0.86578 D5 2.85548 0.00042 -0.00113 0.04880 0.04489 2.90037 D6 1.92237 0.01632 0.03631 0.40345 0.44076 2.36314 D7 0.90844 -0.00497 0.00535 -0.15906 -0.15718 0.75126 D8 -2.93271 0.00279 -0.01095 -0.01375 -0.03447 -2.96717 D9 -1.92027 -0.01415 -0.03885 -0.38024 -0.42929 -2.34956 D10 -0.86736 0.00956 -0.00796 0.15360 0.14643 -0.72093 D11 1.23374 0.00577 0.00016 0.05327 0.04368 1.27743 D12 2.94233 0.00569 -0.01674 0.05418 0.03963 2.98197 D13 0.82743 0.01212 -0.01394 0.26511 0.25409 1.08153 D14 -1.06397 0.00028 0.02314 -0.04621 -0.03671 -1.10068 D15 -0.00555 -0.00266 -0.00084 -0.10410 -0.10004 -0.10559 D16 -2.23739 0.00202 0.00580 -0.01137 -0.00107 -2.23845 D17 -2.04010 -0.00400 -0.03266 0.00629 -0.02896 -2.06906 D18 -2.59641 0.00353 -0.01091 -0.00963 -0.02254 -2.61895 D19 -0.02194 0.00231 -0.00663 0.14887 0.14887 0.12693 D20 0.03176 -0.00437 0.03925 -0.41864 -0.36513 -0.33336 D21 0.87718 -0.00572 0.00643 -0.02996 -0.01809 0.85908 D22 -2.90429 -0.00058 0.00797 0.00417 0.01719 -2.88709 D23 3.03585 -0.00344 0.01240 0.02151 0.02566 3.06151 D24 -0.81102 -0.00585 -0.00085 0.01472 0.01670 -0.79431 D25 1.23594 -0.00984 -0.02018 0.01763 0.00577 1.24171 D26 1.17210 -0.00119 -0.00456 -0.02242 -0.01625 1.15585 D27 0.00818 -0.00363 0.00972 -0.13183 -0.12960 -0.12142 D28 -2.05686 0.00809 0.04857 -0.27111 -0.20202 -2.25888 D29 -0.51516 0.00024 0.00225 -0.06270 -0.05669 -0.57185 D30 2.01930 -0.00908 -0.03371 0.15086 0.12364 2.14294 D31 -1.39405 0.01264 -0.03614 0.37235 0.35118 -1.04287 D32 1.91105 0.00516 -0.06933 0.27734 0.25566 2.16671 D33 -2.10965 0.00610 0.02672 -0.05459 -0.03149 -2.14113 D34 1.23701 -0.00840 0.02844 -0.21569 -0.19580 1.04121 D35 -0.03691 -0.00050 0.00856 -0.06698 -0.06682 -0.10373 D36 -0.16446 0.01352 0.00192 0.11486 0.13110 -0.03337 D37 -3.09252 -0.00290 0.00265 -0.07169 -0.04972 3.14094 D38 0.12320 -0.00772 -0.00692 -0.02207 -0.03712 0.08608 D39 3.10107 0.00386 -0.00765 0.11481 0.09589 -3.08622 Item Value Threshold Converged? Maximum Force 0.034128 0.000450 NO RMS Force 0.008705 0.000300 NO Maximum Displacement 0.718348 0.001800 NO RMS Displacement 0.159972 0.001200 NO Predicted change in Energy=-4.925387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145757 -0.481510 0.081480 2 6 0 0.114755 -0.437374 1.503084 3 6 0 1.096514 0.419170 2.094228 4 6 0 1.251551 1.744641 1.396287 5 6 0 1.222288 1.642517 -0.056275 6 6 0 1.187718 0.236589 -0.613716 7 1 0 -0.550978 -1.115824 -0.508200 8 1 0 -0.618663 -0.975140 2.116824 9 1 0 1.260933 0.396672 3.170579 10 1 0 0.322238 2.295064 1.691778 11 1 0 2.148862 2.300907 1.799335 12 1 0 2.105838 2.151275 -0.561110 13 1 0 0.339717 2.153720 -0.496969 14 1 0 1.404506 0.070625 -1.673238 15 6 0 3.053083 -0.444912 1.579248 16 6 0 3.155356 -0.415878 0.122959 17 6 0 3.493825 -1.779988 2.029320 18 1 0 3.547850 0.395935 2.085603 19 6 0 3.550394 -1.787663 -0.285929 20 1 0 3.572922 0.428264 -0.418023 21 8 0 3.806889 -2.542911 0.881349 22 8 0 3.685536 -2.358051 3.088201 23 8 0 3.734095 -2.386833 -1.335148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422626 0.000000 3 C 2.401316 1.430724 0.000000 4 C 2.811983 2.462702 1.505999 0.000000 5 C 2.385244 2.825628 2.477308 1.456441 0.000000 6 C 1.443831 2.467047 2.715624 2.513645 1.512802 7 H 1.111537 2.224580 3.441376 3.880521 3.310159 8 H 2.229492 1.097166 2.210531 3.378474 3.868280 9 H 3.399611 2.188584 1.089069 2.228278 3.459220 10 H 3.214587 2.746792 2.068924 1.119778 2.071617 11 H 3.834750 3.423966 2.176082 1.130065 2.176076 12 H 3.344608 3.863472 3.327122 2.174065 1.137697 13 H 2.704933 3.280943 3.208693 2.140842 1.111068 14 H 2.228977 3.465623 3.796069 3.499672 2.262436 15 C 3.270657 2.939325 2.200001 2.841326 3.222437 16 C 3.010600 3.339231 2.970191 3.148600 2.829463 17 C 4.085302 3.673916 3.253861 4.225108 4.606856 18 H 4.044831 3.580485 2.451461 2.750846 3.398506 19 C 3.665049 4.102129 4.069003 4.537808 4.151981 20 H 3.580873 4.049555 3.527617 3.226969 2.670346 21 O 4.277038 4.295544 4.194178 5.017770 5.007704 22 O 5.009172 4.353398 3.924789 5.061515 5.653305 23 O 4.302704 4.995556 5.156656 5.540112 4.917352 6 7 8 9 10 6 C 0.000000 7 H 2.205271 0.000000 8 H 3.491011 2.629662 0.000000 9 H 3.788387 4.370821 2.554438 0.000000 10 H 3.209623 4.151694 3.429314 2.583000 0.000000 11 H 3.317835 4.928276 4.300289 2.508951 1.829797 12 H 2.124084 4.211343 4.936468 4.209275 2.877049 13 H 2.099554 3.388714 4.188099 4.169744 2.193376 14 H 1.094133 2.566884 4.421698 4.856900 4.176453 15 C 2.958568 4.218627 3.748580 2.540157 3.870096 16 C 2.200000 3.824290 4.304822 3.679275 4.223382 17 C 4.046029 4.820845 4.191420 3.320562 5.174838 18 H 3.589141 5.080710 4.386417 2.531237 3.763822 19 C 3.128462 4.161973 4.880006 4.686192 5.567852 20 H 2.400881 4.404416 5.095525 4.268999 4.301528 21 O 4.101328 4.791494 4.854876 4.512606 6.017107 22 O 5.164827 5.694319 4.624083 3.670692 5.908743 23 O 3.726505 4.545454 5.731972 5.845170 6.536299 11 12 13 14 15 11 H 0.000000 12 H 2.365575 0.000000 13 H 2.927061 1.767287 0.000000 14 H 4.193684 2.461259 2.618524 0.000000 15 C 2.899237 3.495511 4.292543 3.682696 0.000000 16 C 3.347266 2.856522 3.861990 2.555089 1.460165 17 C 4.302967 4.908327 5.639556 4.636697 1.476227 18 H 2.380764 3.487938 4.477902 4.339197 1.099187 19 C 4.798856 4.204486 5.087975 3.159541 2.351421 20 H 3.232865 2.267505 3.665657 2.530908 2.240928 21 O 5.201377 5.197081 5.998282 4.373548 2.335998 22 O 5.072320 6.012232 6.663634 5.811442 2.517347 23 O 5.857718 4.883112 5.730704 3.402998 3.567708 16 17 18 19 20 16 C 0.000000 17 C 2.368453 0.000000 18 H 2.159876 2.177321 0.000000 19 C 1.484937 2.315952 3.223704 0.000000 20 H 1.086093 3.297290 2.503960 2.219975 0.000000 21 O 2.350302 1.413470 3.186557 1.413763 3.251305 22 O 3.584102 1.221531 2.934041 3.424668 4.479937 23 O 2.519063 3.427190 4.413618 1.222134 2.965108 21 22 23 21 O 0.000000 22 O 2.217903 0.000000 23 O 2.223177 4.423709 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 1.585573 0.626725 1.457655 2 6 0 1.569164 -0.795603 1.433561 3 6 0 1.490832 -1.368555 0.124913 4 6 0 2.382776 -0.701836 -0.888968 5 6 0 2.399798 0.750490 -0.780895 6 6 0 1.428444 1.344859 0.214980 7 1 0 1.630281 1.204013 2.406473 8 1 0 1.650167 -1.424432 2.328985 9 1 0 1.309101 -2.436004 0.008307 10 1 0 3.404830 -1.051306 -0.593707 11 1 0 2.153135 -1.082131 -1.928048 12 1 0 2.189566 1.277668 -1.766917 13 1 0 3.397440 1.139326 -0.484262 14 1 0 1.211296 2.416758 0.183279 15 6 0 -0.451893 -0.747988 -0.700142 16 6 0 -0.429373 0.709943 -0.777693 17 6 0 -1.746586 -1.141849 -0.110321 18 1 0 -0.204042 -1.256286 -1.642700 19 6 0 -1.677334 1.173049 -0.119542 20 1 0 -0.074894 1.244315 -1.654271 21 8 0 -2.459413 0.039030 0.198387 22 8 0 -2.350145 -2.175258 0.134468 23 8 0 -2.187353 2.245313 0.169841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604398 0.6908677 0.5499532 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 406.9121810270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.832207 Diff= 0.105D+02 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.159964 Diff=-0.137D+02 RMSDP= 0.624D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 0.040074 Diff=-0.112D+01 RMSDP= 0.382D-02. It= 4 PL= 0.524D-02 DiagD=F ESCF= -0.229392 Diff=-0.269D+00 RMSDP= 0.108D-02. It= 5 PL= 0.211D-02 DiagD=F ESCF= -0.177540 Diff= 0.519D-01 RMSDP= 0.735D-03. It= 6 PL= 0.160D-02 DiagD=F ESCF= -0.186423 Diff=-0.888D-02 RMSDP= 0.131D-02. It= 7 PL= 0.725D-03 DiagD=F ESCF= -0.204328 Diff=-0.179D-01 RMSDP= 0.210D-03. It= 8 PL= 0.578D-03 DiagD=F ESCF= -0.195678 Diff= 0.865D-02 RMSDP= 0.162D-03. 3-point extrapolation. It= 9 PL= 0.378D-03 DiagD=F ESCF= -0.196081 Diff=-0.404D-03 RMSDP= 0.374D-03. It= 10 PL= 0.135D-02 DiagD=F ESCF= -0.196311 Diff=-0.230D-03 RMSDP= 0.193D-03. It= 11 PL= 0.405D-03 DiagD=F ESCF= -0.195864 Diff= 0.447D-03 RMSDP= 0.145D-03. It= 12 PL= 0.322D-03 DiagD=F ESCF= -0.196189 Diff=-0.325D-03 RMSDP= 0.445D-03. It= 13 PL= 0.391D-04 DiagD=F ESCF= -0.197934 Diff=-0.175D-02 RMSDP= 0.890D-05. It= 14 PL= 0.657D-04 DiagD=F ESCF= -0.196648 Diff= 0.129D-02 RMSDP= 0.723D-05. It= 15 PL= 0.252D-04 DiagD=F ESCF= -0.196649 Diff=-0.802D-06 RMSDP= 0.790D-05. It= 16 PL= 0.992D-05 DiagD=F ESCF= -0.196649 Diff=-0.773D-06 RMSDP= 0.306D-05. It= 17 PL= 0.749D-05 DiagD=F ESCF= -0.196649 Diff= 0.623D-07 RMSDP= 0.235D-05. 3-point extrapolation. It= 18 PL= 0.567D-05 DiagD=F ESCF= -0.196649 Diff=-0.851D-07 RMSDP= 0.658D-05. It= 19 PL= 0.224D-04 DiagD=F ESCF= -0.196649 Diff=-0.309D-07 RMSDP= 0.269D-05. It= 20 PL= 0.554D-05 DiagD=F ESCF= -0.196649 Diff= 0.634D-07 RMSDP= 0.203D-05. It= 21 PL= 0.455D-05 DiagD=F ESCF= -0.196649 Diff=-0.633D-07 RMSDP= 0.645D-05. It= 22 PL= 0.105D-05 DiagD=F ESCF= -0.196650 Diff=-0.362D-06 RMSDP= 0.945D-07. It= 23 PL= 0.896D-06 DiagD=F ESCF= -0.196650 Diff= 0.272D-06 RMSDP= 0.810D-07. Energy= -0.007226878274 NIter= 24. Dipole moment= 2.838885 -0.048983 -0.689574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013871797 -0.014971244 0.027938690 2 6 0.017275248 0.014509196 -0.051488035 3 6 0.010151646 -0.019918113 -0.013910417 4 6 0.003646721 -0.008110543 0.048549408 5 6 0.035541117 -0.006129227 -0.069782050 6 6 -0.009442337 -0.009617543 0.040688205 7 1 0.007289868 0.001608783 0.008211028 8 1 0.004826279 -0.004392463 -0.003500469 9 1 0.002018551 -0.000280298 0.006447677 10 1 -0.002204979 0.010336916 0.007570160 11 1 -0.004157270 -0.003331159 -0.004158421 12 1 -0.001689351 0.000980527 0.008227144 13 1 -0.010481574 0.006316905 -0.001135006 14 1 -0.000784795 -0.000263288 0.000204190 15 6 -0.004950456 0.035246367 -0.020499852 16 6 -0.035081792 -0.000350986 0.016183582 17 6 -0.010242684 -0.012002735 -0.010308893 18 1 -0.007161495 0.003328459 0.008447124 19 6 -0.003822785 -0.005278251 0.007517734 20 1 0.000908577 0.004923044 -0.003456056 21 8 -0.001760830 -0.003529074 -0.002872193 22 8 -0.002131289 0.005783338 -0.001038117 23 8 -0.001618166 0.005141390 0.002164568 ------------------------------------------------------------------- Cartesian Forces: Max 0.069782050 RMS 0.017049401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046193390 RMS 0.009229258 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4054305E-01 0.1535065 0.2641129 Update second derivatives using D2CorL and points 8 9 Trust test= 5.79D-01 RLast= 1.49D+00 DXMaxT set to 8.49D-01 RFO step: Lambda= 5.47246286D-03. Quartic linear search produced a step of -0.18206. Iteration 1 RMS(Cart)= 0.13804174 RMS(Int)= 0.01619824 Iteration 2 RMS(Cart)= 0.02545337 RMS(Int)= 0.00543541 Iteration 3 RMS(Cart)= 0.00069659 RMS(Int)= 0.00542403 Iteration 4 RMS(Cart)= 0.00001183 RMS(Int)= 0.00542403 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00542403 Iteration 1 RMS(Cart)= 0.00063886 RMS(Int)= 0.00016019 Iteration 2 RMS(Cart)= 0.00008840 RMS(Int)= 0.00017036 Iteration 3 RMS(Cart)= 0.00002248 RMS(Int)= 0.00017556 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00017773 Iteration 5 RMS(Cart)= 0.00000425 RMS(Int)= 0.00017873 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.00017918 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00017939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68837 -0.04619 -0.01817 -0.05757 -0.07520 2.61317 R2 2.72845 -0.02279 0.01327 -0.07346 -0.06008 2.66837 R3 2.10050 -0.00984 -0.00218 -0.01882 -0.02100 2.07950 R4 5.11158 0.00472 -0.02322 0.31060 0.28344 5.39503 R5 2.70368 -0.01508 0.01698 -0.03192 -0.00785 2.69582 R6 2.07334 -0.00303 0.00072 0.01131 0.01203 2.08537 R7 5.19069 0.00633 -0.02858 0.23414 0.19997 5.39066 R8 2.84592 -0.01055 0.00407 -0.04414 -0.03600 2.80992 R9 2.05804 0.00519 0.00422 0.01696 0.02368 2.08172 R10 4.15740 -0.01678 0.00000 0.00000 0.00000 4.15740 R11 2.75227 0.04356 0.04247 0.10229 0.14099 2.89326 R12 2.11607 0.00610 -0.00340 -0.01395 -0.01433 2.10174 R13 2.13551 -0.00642 -0.00492 -0.00012 -0.00504 2.13048 R14 5.36933 0.00094 -0.03119 0.00921 -0.01381 5.35552 R15 2.85878 -0.00667 -0.00840 -0.01452 -0.02558 2.83320 R16 2.14994 -0.00452 -0.00975 -0.00828 -0.01803 2.13190 R17 2.09962 0.00944 0.00209 0.00985 0.01394 2.11356 R18 2.06761 -0.00031 -0.00075 0.01269 0.01195 2.07956 R19 4.15740 -0.01694 0.00000 0.00000 0.00000 4.15740 R20 4.80020 0.00240 -0.01148 0.08604 0.07242 4.87262 R21 2.75931 -0.02742 0.01500 -0.03728 -0.01212 2.74719 R22 2.78966 0.00206 0.00787 -0.01821 -0.00534 2.78433 R23 2.07716 0.00321 0.00099 -0.02977 -0.02878 2.04838 R24 2.80612 -0.00169 -0.00322 0.00469 0.00053 2.80666 R25 2.05242 0.00590 0.00327 -0.00183 0.00143 2.05385 R26 2.67107 -0.00214 -0.00511 -0.01509 -0.02414 2.64693 R27 2.30836 -0.00397 0.00003 0.00099 0.00101 2.30937 R28 2.67162 -0.00563 -0.00857 0.01750 0.00138 2.67300 R29 2.30950 -0.00462 0.00020 -0.00188 -0.00168 2.30782 A1 2.07310 0.00033 -0.00511 -0.04383 -0.05265 2.02044 A2 2.13432 -0.00354 0.00310 0.00477 0.01565 2.14997 A3 2.07230 0.00329 -0.00457 0.03571 0.03881 2.11110 A4 2.00039 0.01443 0.00515 0.07510 0.07479 2.07518 A5 2.16319 -0.00979 -0.00026 -0.04736 -0.05089 2.11230 A6 2.11883 -0.00428 -0.01338 -0.01800 -0.03469 2.08415 A7 1.98895 0.00519 -0.02135 0.01780 -0.00469 1.98426 A8 2.09391 0.00271 0.00539 -0.04935 -0.04005 2.05386 A9 1.85294 -0.01097 0.04482 -0.07637 -0.03387 1.81907 A10 2.04954 -0.00372 0.00117 0.04277 0.04364 2.09318 A11 1.98059 -0.00884 0.00129 -0.00701 -0.00380 1.97679 A12 1.79763 0.00218 0.00294 0.10248 0.10495 1.90258 A13 1.92803 0.00325 -0.00484 0.00627 -0.00017 1.92786 A14 1.85560 0.00307 0.01354 0.01766 0.01919 1.87480 A15 1.98906 -0.00112 -0.00958 -0.08165 -0.09142 1.89765 A16 1.59372 -0.00488 0.00265 -0.02956 -0.02436 1.56936 A17 1.89959 0.00229 -0.00199 -0.01861 -0.01844 1.88115 A18 2.66377 0.00103 0.00356 0.09112 0.09272 2.75649 A19 1.42317 -0.00165 -0.02497 -0.03682 -0.05853 1.36464 A20 2.01875 -0.01578 -0.01832 -0.03565 -0.05729 1.96147 A21 1.97751 0.00287 -0.01483 0.02933 0.01688 1.99439 A22 1.95982 -0.00415 -0.01916 -0.02689 -0.04559 1.91423 A23 1.84401 0.01333 0.03285 0.00162 0.03448 1.87850 A24 1.83723 -0.00199 -0.00012 0.00417 0.00904 1.84627 A25 1.80816 0.00863 0.02155 0.03434 0.05237 1.86054 A26 1.87684 0.01699 0.00592 0.15561 0.16334 2.04018 A27 2.13390 -0.00501 -0.00764 -0.05294 -0.06714 2.06675 A28 1.91422 -0.01007 0.02137 -0.09968 -0.08228 1.83194 A29 2.08664 -0.00633 -0.00097 -0.00923 -0.01577 2.07087 A30 1.70298 0.00236 -0.01333 -0.01460 -0.02639 1.67659 A31 1.67304 -0.00142 -0.00418 -0.03183 -0.03820 1.63483 A32 1.86287 -0.00214 -0.01528 -0.00142 -0.01806 1.84481 A33 2.15240 -0.00993 -0.04007 -0.17059 -0.21189 1.94051 A34 1.56282 -0.00461 0.07303 -0.07415 -0.00209 1.56073 A35 0.84690 -0.00243 0.00624 -0.00079 0.00533 0.85223 A36 1.53565 0.00437 -0.00370 0.01190 0.00439 1.54004 A37 2.70420 -0.01261 -0.03542 -0.18095 -0.22186 2.48235 A38 1.29280 -0.00179 0.05628 -0.03096 0.02295 1.31575 A39 2.30182 -0.00078 -0.01263 -0.00428 -0.01916 2.28266 A40 1.89576 -0.00825 -0.02846 -0.14246 -0.17283 1.72293 A41 1.34440 -0.00679 0.07012 -0.06774 0.00239 1.34680 A42 1.87669 -0.00151 -0.01618 0.02773 -0.00239 1.87430 A43 1.99622 0.01448 -0.00684 0.09550 0.08525 2.08147 A44 2.00093 0.00497 0.00341 0.11532 0.11391 2.11484 A45 1.85169 0.00199 0.01145 -0.00027 0.01031 1.86200 A46 2.00392 -0.00852 -0.01844 -0.13591 -0.17009 1.83382 A47 1.51733 -0.00230 0.01949 0.02943 0.04874 1.56607 A48 1.84927 0.00370 0.00443 -0.01834 -0.00974 1.83953 A49 2.14024 0.00108 -0.01323 0.02442 0.01091 2.15114 A50 2.06982 0.00099 -0.00211 0.06860 0.06621 2.13603 A51 1.88247 0.00482 0.01020 0.00009 0.02084 1.90332 A52 2.40256 -0.00810 -0.01258 -0.01479 -0.03194 2.37062 A53 1.99746 0.00331 -0.00244 0.01826 0.01133 2.00879 A54 1.89064 0.00407 0.00349 0.01298 0.01778 1.90842 A55 2.38808 -0.00609 -0.00935 0.00235 -0.00731 2.38078 A56 2.00387 0.00212 0.00308 -0.01282 -0.00995 1.99392 A57 1.91989 -0.01050 -0.00333 -0.01518 -0.02112 1.89876 D1 0.07591 -0.00608 -0.01723 -0.16699 -0.18148 -0.10557 D2 -3.10762 0.00356 -0.07077 0.09545 0.02423 -3.08340 D3 3.12693 -0.00492 0.05523 -0.20886 -0.15245 2.97448 D4 -0.86578 0.00305 -0.01178 0.18727 0.17771 -0.68806 D5 2.90037 -0.00396 -0.00817 0.04305 0.03593 2.93630 D6 2.36314 0.00229 -0.08025 0.22907 0.15046 2.51360 D7 0.75126 0.00157 0.02862 0.04554 0.07134 0.82260 D8 -2.96717 0.00756 0.00627 0.08049 0.08470 -2.88248 D9 -2.34956 -0.00764 0.07816 -0.20868 -0.13050 -2.48006 D10 -0.72093 0.01013 -0.02666 0.03105 0.00680 -0.71412 D11 1.27743 0.01103 -0.00795 0.10842 0.09446 1.37189 D12 2.98197 0.00214 -0.00722 0.02913 0.02286 3.00483 D13 1.08153 -0.00758 -0.04626 -0.01203 -0.05367 1.02785 D14 -1.10068 0.00500 0.00668 0.09032 0.10005 -1.00063 D15 -0.10559 0.00460 0.01821 0.07510 0.09173 -0.01385 D16 -2.23845 -0.00333 0.00019 0.07720 0.07742 -2.16103 D17 -2.06906 0.00456 0.00527 -0.05464 -0.04666 -2.11572 D18 -2.61895 0.00376 0.00410 0.00441 0.00719 -2.61176 D19 0.12693 -0.00330 -0.02710 -0.03319 -0.05917 0.06776 D20 -0.33336 0.00144 0.06648 0.13252 0.20864 -0.12472 D21 0.85908 -0.00980 0.00329 -0.13084 -0.13410 0.72498 D22 -2.88709 -0.00278 -0.00313 -0.01208 -0.01346 -2.90055 D23 3.06151 -0.00639 -0.00467 -0.11600 -0.12558 2.93593 D24 -0.79431 -0.00299 -0.00304 -0.09776 -0.09878 -0.89309 D25 1.24171 -0.00184 -0.00105 -0.19599 -0.18741 1.05430 D26 1.15585 0.01385 0.00296 0.03850 0.04455 1.20040 D27 -0.12142 0.00010 0.02359 -0.00350 0.01940 -0.10202 D28 -2.25888 0.00704 0.03678 0.16453 0.21342 -2.04546 D29 -0.57185 -0.00133 0.01032 0.00173 0.01225 -0.55960 D30 2.14294 -0.00472 -0.02251 -0.12564 -0.15281 1.99013 D31 -1.04287 -0.00374 -0.06394 -0.01070 -0.07323 -1.11610 D32 2.16671 -0.00723 -0.04655 -0.24480 -0.25684 1.90987 D33 -2.14113 0.00454 0.00573 0.15252 0.15158 -1.98956 D34 1.04121 0.00121 0.03565 0.06658 0.09730 1.13851 D35 -0.10373 0.00473 0.01217 0.06488 0.07753 -0.02620 D36 -0.03337 -0.00498 -0.02387 0.05017 0.03690 0.00354 D37 3.14094 -0.00536 0.00905 -0.03404 -0.02302 3.11793 D38 0.08608 -0.00050 0.00676 -0.07191 -0.07183 0.01425 D39 -3.08622 0.00178 -0.01746 -0.00690 -0.03088 -3.11711 Item Value Threshold Converged? Maximum Force 0.046193 0.000450 NO RMS Force 0.009052 0.000300 NO Maximum Displacement 0.665877 0.001800 NO RMS Displacement 0.155389 0.001200 NO Predicted change in Energy=-3.303790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318562 -0.628949 0.091309 2 6 0 0.258117 -0.482945 1.465082 3 6 0 1.155921 0.424374 2.102118 4 6 0 1.233458 1.752823 1.438623 5 6 0 1.245678 1.665499 -0.089885 6 6 0 1.195487 0.249945 -0.581302 7 1 0 -0.227531 -1.412173 -0.455753 8 1 0 -0.356994 -1.159864 2.082496 9 1 0 1.270212 0.348388 3.195133 10 1 0 0.345761 2.355935 1.730550 11 1 0 2.153943 2.309054 1.776771 12 1 0 2.133103 2.164605 -0.575787 13 1 0 0.333292 2.163425 -0.502854 14 1 0 1.429183 0.049571 -1.637823 15 6 0 3.153404 -0.327691 1.568766 16 6 0 3.205646 -0.309463 0.116068 17 6 0 3.327864 -1.726299 1.998157 18 1 0 3.597677 0.489617 2.125179 19 6 0 3.374487 -1.728000 -0.290286 20 1 0 3.627170 0.513738 -0.454811 21 8 0 3.454522 -2.540030 0.865131 22 8 0 3.355189 -2.318122 3.067010 23 8 0 3.446835 -2.344146 -1.342224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382832 0.000000 3 C 2.419507 1.426568 0.000000 4 C 2.885330 2.439396 1.486948 0.000000 5 C 2.481303 2.830020 2.520580 1.531050 0.000000 6 C 1.412040 2.367167 2.689374 2.517972 1.499268 7 H 1.100425 2.188362 3.439411 3.967411 3.431657 8 H 2.168657 1.103531 2.190686 3.380511 3.907745 9 H 3.390361 2.169914 1.101598 2.249247 3.539311 10 H 3.405493 2.852612 2.127287 1.112193 2.144886 11 H 3.852436 3.389184 2.157294 1.127399 2.173365 12 H 3.397281 3.832785 3.339830 2.244276 1.128154 13 H 2.854925 3.298743 3.238348 2.179043 1.118446 14 H 2.164201 3.359016 3.768595 3.521917 2.245219 15 C 3.210913 2.901300 2.200001 2.834019 3.219216 16 C 2.904812 3.246207 2.946911 3.145107 2.790048 17 C 3.727753 3.354615 3.058356 4.099256 4.494409 18 H 4.017513 3.540377 2.442737 2.767052 3.438184 19 C 3.269893 3.787247 3.908753 4.437258 4.010963 20 H 3.542719 4.003734 3.557097 3.293976 2.670436 21 O 3.753035 3.848187 3.949860 4.867299 4.845361 22 O 4.574845 3.940292 3.645419 4.870932 5.503205 23 O 3.844867 4.638206 4.977598 5.423772 4.742436 6 7 8 9 10 6 C 0.000000 7 H 2.191662 0.000000 8 H 3.390218 2.554041 0.000000 9 H 3.778457 4.321085 2.482053 0.000000 10 H 3.240662 4.393999 3.602579 2.651388 0.000000 11 H 3.274000 4.950062 4.293212 2.576226 1.809380 12 H 2.131919 4.287230 4.931444 4.273530 2.924104 13 H 2.100224 3.619619 4.266706 4.224605 2.241720 14 H 1.100454 2.505731 4.300457 4.844794 4.223630 15 C 2.964775 4.087236 3.644080 2.578481 3.887272 16 C 2.200000 3.650979 4.157213 3.695851 4.229639 17 C 3.886667 4.331418 3.729094 3.157691 5.062528 18 H 3.626706 4.991015 4.285094 2.565510 3.770124 19 C 2.957194 3.619622 4.458343 4.570285 5.471333 20 H 2.449217 4.309043 5.011230 4.347951 4.351682 21 O 3.870318 4.071156 4.232551 4.306168 5.863772 22 O 4.956759 5.105535 4.011375 3.387303 5.717481 23 O 3.518078 3.892990 5.253602 5.707454 6.414777 11 12 13 14 15 11 H 0.000000 12 H 2.357080 0.000000 13 H 2.921073 1.801288 0.000000 14 H 4.158124 2.469169 2.637709 0.000000 15 C 2.827475 3.442624 4.295381 3.660257 0.000000 16 C 3.274240 2.783887 3.840398 2.522075 1.453752 17 C 4.208465 4.815784 5.509308 4.469794 1.473403 18 H 2.348640 3.499397 4.512693 4.365340 1.083959 19 C 4.696835 4.095720 4.943404 2.959700 2.337909 20 H 3.220794 2.229850 3.684210 2.538920 2.242168 21 O 5.102569 5.094702 5.808266 4.131926 2.340987 22 O 4.951613 5.904092 6.477658 5.608113 2.499453 23 O 5.749084 4.758378 5.542282 3.144548 3.553316 16 17 18 19 20 16 C 0.000000 17 C 2.358944 0.000000 18 H 2.197440 2.235892 0.000000 19 C 1.485219 2.288918 3.286656 0.000000 20 H 1.086851 3.335325 2.580271 2.261925 0.000000 21 O 2.366107 1.400696 3.284353 1.414492 3.331299 22 O 3.572832 1.222067 2.971404 3.408820 4.527320 23 O 2.514900 3.399122 4.480608 1.221247 2.997920 21 22 23 21 O 0.000000 22 O 2.215261 0.000000 23 O 2.216042 4.410263 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 1.181321 0.639053 1.499823 2 6 0 1.272908 -0.739529 1.441961 3 6 0 1.396042 -1.369415 0.167921 4 6 0 2.415529 -0.740812 -0.713281 5 6 0 2.406590 0.789010 -0.652639 6 6 0 1.352565 1.317540 0.273370 7 1 0 0.932536 1.188041 2.420504 8 1 0 1.099168 -1.359235 2.338375 9 1 0 1.217688 -2.455167 0.114533 10 1 0 3.426369 -1.080614 -0.397513 11 1 0 2.263146 -1.061542 -1.783300 12 1 0 2.266189 1.291915 -1.652691 13 1 0 3.381411 1.155443 -0.244752 14 1 0 1.096828 2.386830 0.226285 15 6 0 -0.410884 -0.745042 -0.920741 16 6 0 -0.365508 0.707525 -0.957933 17 6 0 -1.631696 -1.128914 -0.190553 18 1 0 -0.072536 -1.307920 -1.783095 19 6 0 -1.561809 1.158906 -0.202291 20 1 0 0.040962 1.269828 -1.794500 21 8 0 -2.297071 0.030083 0.228911 22 8 0 -2.158216 -2.179253 0.145625 23 8 0 -2.042476 2.229480 0.135755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503197 0.7648833 0.6009737 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 413.7027656693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.034819 Diff= 0.970D+01 RMSDP= 0.188D+00. It= 2 PL= 0.527D-01 DiagD=T ESCF= 0.284757 Diff=-0.138D+02 RMSDP= 0.599D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -0.805428 Diff=-0.109D+01 RMSDP= 0.338D-02. It= 4 PL= 0.694D-02 DiagD=F ESCF= -1.037315 Diff=-0.232D+00 RMSDP= 0.669D-03. It= 5 PL= 0.301D-02 DiagD=F ESCF= -0.979507 Diff= 0.578D-01 RMSDP= 0.395D-03. It= 6 PL= 0.206D-02 DiagD=F ESCF= -0.982505 Diff=-0.300D-02 RMSDP= 0.662D-03. It= 7 PL= 0.405D-03 DiagD=F ESCF= -0.987522 Diff=-0.502D-02 RMSDP= 0.760D-04. It= 8 PL= 0.237D-03 DiagD=F ESCF= -0.984689 Diff= 0.283D-02 RMSDP= 0.548D-04. It= 9 PL= 0.163D-03 DiagD=F ESCF= -0.984739 Diff=-0.495D-04 RMSDP= 0.108D-03. It= 10 PL= 0.492D-04 DiagD=F ESCF= -0.984858 Diff=-0.119D-03 RMSDP= 0.143D-04. It= 11 PL= 0.416D-04 DiagD=F ESCF= -0.984794 Diff= 0.638D-04 RMSDP= 0.108D-04. 3-point extrapolation. It= 12 PL= 0.296D-04 DiagD=F ESCF= -0.984796 Diff=-0.180D-05 RMSDP= 0.250D-04. It= 13 PL= 0.108D-03 DiagD=F ESCF= -0.984797 Diff=-0.102D-05 RMSDP= 0.127D-04. It= 14 PL= 0.326D-04 DiagD=F ESCF= -0.984795 Diff= 0.198D-05 RMSDP= 0.963D-05. It= 15 PL= 0.250D-04 DiagD=F ESCF= -0.984796 Diff=-0.144D-05 RMSDP= 0.269D-04. It= 16 PL= 0.459D-05 DiagD=F ESCF= -0.984803 Diff=-0.656D-05 RMSDP= 0.105D-05. It= 17 PL= 0.311D-05 DiagD=F ESCF= -0.984798 Diff= 0.459D-05 RMSDP= 0.787D-06. It= 18 PL= 0.196D-05 DiagD=F ESCF= -0.984798 Diff=-0.969D-08 RMSDP= 0.134D-05. It= 19 PL= 0.536D-06 DiagD=F ESCF= -0.984798 Diff=-0.191D-07 RMSDP= 0.272D-06. It= 20 PL= 0.502D-06 DiagD=F ESCF= -0.984798 Diff= 0.784D-08 RMSDP= 0.207D-06. 3-point extrapolation. It= 21 PL= 0.366D-06 DiagD=F ESCF= -0.984798 Diff=-0.697D-09 RMSDP= 0.597D-06. It= 22 PL= 0.153D-05 DiagD=F ESCF= -0.984798 Diff=-0.233D-09 RMSDP= 0.233D-06. It= 23 PL= 0.393D-06 DiagD=F ESCF= -0.984798 Diff= 0.457D-09 RMSDP= 0.178D-06. It= 24 PL= 0.323D-06 DiagD=F ESCF= -0.984798 Diff=-0.473D-09 RMSDP= 0.568D-06. It= 25 PL= 0.534D-07 DiagD=F ESCF= -0.984798 Diff=-0.281D-08 RMSDP= 0.193D-07. Energy= -0.036191385125 NIter= 26. Dipole moment= 2.539210 -0.005774 -0.754483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006075755 0.009769007 0.003134820 2 6 0.012098971 -0.009327024 0.011214325 3 6 -0.006972667 -0.017036861 -0.011912199 4 6 0.022657336 0.004801588 -0.009773074 5 6 0.007273470 -0.014064769 -0.006042676 6 6 0.011641861 -0.006729498 0.000773238 7 1 0.002375279 -0.000711720 0.002507714 8 1 0.002770717 -0.000316276 -0.001250941 9 1 0.003102836 0.003489374 -0.001780863 10 1 -0.005405160 0.003538326 0.005351526 11 1 -0.002907532 -0.001262163 0.000533592 12 1 -0.002408701 0.001602504 0.008818552 13 1 -0.003039219 0.004672535 0.000033146 14 1 0.000604075 0.003261325 -0.000871788 15 6 -0.014429509 0.021924285 -0.031028276 16 6 -0.022267798 -0.006314528 0.027254803 17 6 -0.010009332 -0.005925539 0.003222243 18 1 -0.000600467 0.004825125 0.009242883 19 6 -0.003259464 -0.002883945 0.000969640 20 1 0.000250019 0.000862323 -0.003663404 21 8 0.000801235 -0.001493549 -0.006798622 22 8 0.001386156 0.003201339 0.001608013 23 8 0.000262140 0.004118140 -0.001542652 ------------------------------------------------------------------- Cartesian Forces: Max 0.031028276 RMS 0.009042094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024295369 RMS 0.004498891 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8863638E-02 0.4598378E-01 0.1927557 Update second derivatives using D2CorL and points 9 10 Trust test= 8.77D-01 RLast= 9.70D-01 DXMaxT set to 1.00D+00 RFO step: Lambda= 3.05585897D-03. Quartic linear search produced a step of 0.16381. Iteration 1 RMS(Cart)= 0.18778797 RMS(Int)= 0.02805376 Iteration 2 RMS(Cart)= 0.05798116 RMS(Int)= 0.00987237 Iteration 3 RMS(Cart)= 0.00256814 RMS(Int)= 0.00975124 Iteration 4 RMS(Cart)= 0.00004657 RMS(Int)= 0.00975121 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00975121 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00975121 Iteration 1 RMS(Cart)= 0.00122041 RMS(Int)= 0.00052764 Iteration 2 RMS(Cart)= 0.00039670 RMS(Int)= 0.00058545 Iteration 3 RMS(Cart)= 0.00016964 RMS(Int)= 0.00064085 Iteration 4 RMS(Cart)= 0.00007557 RMS(Int)= 0.00067003 Iteration 5 RMS(Cart)= 0.00003387 RMS(Int)= 0.00068388 Iteration 6 RMS(Cart)= 0.00001520 RMS(Int)= 0.00069024 Iteration 7 RMS(Cart)= 0.00000683 RMS(Int)= 0.00069312 Iteration 8 RMS(Cart)= 0.00000306 RMS(Int)= 0.00069443 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00069501 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00069527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00020 -0.01232 -0.00220 -0.00931 2.60386 R2 2.66837 -0.00507 -0.00984 0.00046 -0.00066 2.66771 R3 2.07950 -0.00192 -0.00344 0.01159 0.00815 2.08765 R4 5.39503 0.00205 0.04643 0.02800 0.07523 5.47025 R5 2.69582 -0.01474 -0.00129 -0.07562 -0.07175 2.62407 R6 2.08537 -0.00205 0.00197 -0.01117 -0.00919 2.07618 R7 5.39066 0.00414 0.03276 0.13343 0.15330 5.54395 R8 2.80992 0.00239 -0.00590 -0.02446 -0.02910 2.78083 R9 2.08172 -0.00218 0.00388 0.01360 0.02196 2.10368 R10 4.15740 -0.00773 0.00000 0.00000 -0.00001 4.15739 R11 2.89326 -0.00451 0.02310 -0.07964 -0.06678 2.82648 R12 2.10174 0.00540 -0.00235 0.04250 0.04700 2.14874 R13 2.13048 -0.00284 -0.00083 -0.02185 -0.02268 2.10780 R14 5.35552 -0.00381 -0.00226 0.04024 0.05425 5.40977 R15 2.83320 -0.00530 -0.00419 -0.02794 -0.03837 2.79483 R16 2.13190 -0.00498 -0.00295 -0.00170 -0.00465 2.12725 R17 2.11356 0.00351 0.00228 -0.00424 -0.00240 2.11116 R18 2.07956 0.00037 0.00196 0.00093 0.00289 2.08245 R19 4.15740 -0.01135 0.00000 0.00000 0.00000 4.15740 R20 4.87262 -0.00156 0.01186 -0.01150 0.00326 4.87589 R21 2.74719 -0.02430 -0.00199 0.00847 0.02107 2.76826 R22 2.78433 0.00496 -0.00087 0.01714 0.02330 2.80763 R23 2.04838 0.00814 -0.00471 0.01503 0.01032 2.05871 R24 2.80666 -0.00217 0.00009 -0.00103 -0.00299 2.80366 R25 2.05385 0.00267 0.00023 -0.00395 -0.00371 2.05014 R26 2.64693 0.00504 -0.00395 0.00575 -0.00337 2.64356 R27 2.30937 -0.00011 0.00017 -0.00263 -0.00247 2.30691 R28 2.67300 -0.00337 0.00023 -0.04203 -0.05226 2.62074 R29 2.30782 -0.00073 -0.00027 0.00057 0.00029 2.30812 A1 2.02044 0.00370 -0.00863 0.06806 0.04775 2.06820 A2 2.14997 -0.00332 0.00256 -0.04998 -0.04582 2.10416 A3 2.11110 -0.00054 0.00636 -0.02562 -0.01724 2.09386 A4 2.07518 -0.00344 0.01225 -0.06056 -0.07362 2.00156 A5 2.11230 0.00182 -0.00834 0.02318 0.02157 2.13387 A6 2.08415 0.00197 -0.00568 0.06251 0.06351 2.14765 A7 1.98426 0.00701 -0.00077 0.17286 0.17345 2.15770 A8 2.05386 0.00126 -0.00656 0.02411 0.01935 2.07321 A9 1.81907 -0.00354 -0.00555 -0.15007 -0.16633 1.65274 A10 2.09318 -0.00494 0.00715 -0.12605 -0.12510 1.96809 A11 1.97679 -0.00209 -0.00062 -0.00385 -0.01063 1.96616 A12 1.90258 -0.00385 0.01719 -0.11276 -0.08597 1.81661 A13 1.92786 0.00016 -0.00003 0.01861 0.01917 1.94703 A14 1.87480 0.00310 0.00314 -0.02323 -0.03822 1.83658 A15 1.89765 0.00309 -0.01498 0.06065 0.04774 1.94539 A16 1.56936 -0.00159 -0.00399 0.05511 0.05153 1.62090 A17 1.88115 -0.00026 -0.00302 0.06320 0.06402 1.94517 A18 2.75649 -0.00268 0.01519 -0.11136 -0.09421 2.66227 A19 1.36464 0.00037 -0.00959 0.03079 0.02414 1.38878 A20 1.96147 0.00069 -0.00938 0.02079 0.00662 1.96809 A21 1.99439 -0.00628 0.00276 -0.09919 -0.09356 1.90083 A22 1.91423 -0.00223 -0.00747 0.06865 0.05949 1.97372 A23 1.87850 0.00506 0.00565 0.01483 0.02317 1.90167 A24 1.84627 0.00271 0.00148 0.02267 0.02166 1.86793 A25 1.86054 0.00077 0.00858 -0.02170 -0.01385 1.84669 A26 2.04018 0.00088 0.02676 -0.03609 -0.00498 2.03519 A27 2.06675 0.00395 -0.01100 0.01622 0.00309 2.06984 A28 1.83194 -0.00717 -0.01348 -0.09225 -0.10392 1.72802 A29 2.07087 -0.00337 -0.00258 0.00449 -0.00228 2.06859 A30 1.67659 0.00099 -0.00432 0.05964 0.05413 1.73071 A31 1.63483 0.00286 -0.00626 0.06698 0.05862 1.69345 A32 1.84481 0.00187 -0.00296 -0.03791 -0.05104 1.79377 A33 1.94051 -0.00801 -0.03471 -0.21290 -0.24815 1.69236 A34 1.56073 -0.00192 -0.00034 0.16661 0.16408 1.72481 A35 0.85223 -0.00067 0.00087 -0.03852 -0.04171 0.81052 A36 1.54004 0.00219 0.00072 -0.03146 -0.03932 1.50073 A37 2.48235 -0.00689 -0.03634 -0.23902 -0.28579 2.19656 A38 1.31575 0.00005 0.00376 0.19751 0.20075 1.51650 A39 2.28266 0.00154 -0.00314 -0.03292 -0.05033 2.23233 A40 1.72293 -0.00484 -0.02831 -0.08294 -0.10403 1.61890 A41 1.34680 -0.00556 0.00039 0.06789 0.07167 1.41847 A42 1.87430 -0.00058 -0.00039 -0.04835 -0.06905 1.80524 A43 2.08147 0.00744 0.01396 0.03688 0.05233 2.13379 A44 2.11484 -0.00090 0.01866 0.06886 0.08760 2.20244 A45 1.86200 0.00215 0.00169 0.02192 0.02142 1.88343 A46 1.83382 -0.00611 -0.02786 -0.21526 -0.26378 1.57005 A47 1.56607 -0.00314 0.00798 0.01509 0.01998 1.58605 A48 1.83953 0.00660 -0.00160 0.02089 0.02512 1.86465 A49 2.15114 0.00121 0.00179 0.01174 0.00556 2.15671 A50 2.13603 -0.00398 0.01085 0.06669 0.07017 2.20620 A51 1.90332 -0.00050 0.00341 0.03696 0.05459 1.95790 A52 2.37062 -0.00358 -0.00523 -0.03254 -0.04581 2.32482 A53 2.00879 0.00415 0.00186 -0.00424 -0.00946 1.99933 A54 1.90842 0.00015 0.00291 0.01430 0.01842 1.92684 A55 2.38078 -0.00502 -0.00120 -0.03979 -0.04193 2.33885 A56 1.99392 0.00488 -0.00163 0.02535 0.02318 2.01710 A57 1.89876 -0.00560 -0.00346 -0.02140 -0.03028 1.86848 D1 -0.10557 0.00332 -0.02973 0.29483 0.26341 0.15784 D2 -3.08340 0.00064 0.00397 0.11253 0.11446 -2.96894 D3 2.97448 0.00028 -0.02497 0.15494 0.12800 3.10248 D4 -0.68806 0.00174 0.02911 -0.11982 -0.09498 -0.78304 D5 2.93630 -0.00039 0.00589 -0.08812 -0.08550 2.85080 D6 2.51360 0.00481 0.02465 0.01773 0.04072 2.55432 D7 0.82260 -0.00637 0.01169 -0.31559 -0.30942 0.51318 D8 -2.88248 -0.00242 0.01387 -0.23815 -0.20688 -3.08936 D9 -2.48006 -0.00374 -0.02138 -0.13980 -0.16329 -2.64335 D10 -0.71412 0.00390 0.00111 0.17929 0.19346 -0.52067 D11 1.37189 0.00382 0.01547 0.06980 0.08774 1.45963 D12 3.00483 -0.00245 0.00375 0.04394 0.05258 3.05741 D13 1.02785 0.00277 -0.00879 0.16046 0.14946 1.17732 D14 -1.00063 0.00644 0.01639 0.34673 0.33617 -0.66446 D15 -0.01385 -0.00275 0.01503 -0.11509 -0.09379 -0.10764 D16 -2.16103 -0.00520 0.01268 -0.07405 -0.05975 -2.22079 D17 -2.11572 0.00124 -0.00764 0.04419 0.04001 -2.07570 D18 -2.61176 0.00013 0.00118 -0.01482 -0.01172 -2.62348 D19 0.06776 0.00040 -0.00969 0.04482 0.03903 0.10679 D20 -0.12472 -0.00199 0.03418 -0.24624 -0.19812 -0.32284 D21 0.72498 -0.00372 -0.02197 0.02346 -0.00304 0.72195 D22 -2.90055 0.00050 -0.00221 -0.00501 -0.01097 -2.91153 D23 2.93593 -0.00754 -0.02057 -0.07874 -0.10132 2.83462 D24 -0.89309 -0.00110 -0.01618 0.00713 -0.00193 -0.89503 D25 1.05430 0.00456 -0.03070 -0.05282 -0.06948 0.98482 D26 1.20040 -0.00178 0.00730 -0.03500 -0.01837 1.18203 D27 -0.10202 0.00297 0.00318 -0.00611 -0.00760 -0.10962 D28 -2.04546 0.00611 0.03496 0.21752 0.26791 -1.77756 D29 -0.55960 0.00120 0.00201 0.00650 0.00577 -0.55383 D30 1.99013 0.00029 -0.02503 -0.14042 -0.16735 1.82278 D31 -1.11610 -0.00260 -0.01200 -0.14760 -0.14737 -1.26347 D32 1.90987 0.00012 -0.04207 -0.28038 -0.26439 1.64548 D33 -1.98956 -0.00103 0.02483 0.13044 0.14231 -1.84725 D34 1.13851 0.00033 0.01594 0.11617 0.12343 1.26194 D35 -0.02620 0.00154 0.01270 0.07516 0.07664 0.05045 D36 0.00354 -0.00162 0.00604 0.00328 0.03697 0.04050 D37 3.11793 0.00045 -0.00377 0.00795 0.01983 3.13776 D38 0.01425 -0.00013 -0.01177 -0.04954 -0.06977 -0.05551 D39 -3.11711 -0.00108 -0.00506 -0.03820 -0.05416 3.11192 Item Value Threshold Converged? Maximum Force 0.024295 0.000450 NO RMS Force 0.004363 0.000300 NO Maximum Displacement 1.018489 0.001800 NO RMS Displacement 0.230296 0.001200 NO Predicted change in Energy=-2.097455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551363 -0.708373 0.149643 2 6 0 0.592636 -0.665469 1.526262 3 6 0 1.217842 0.457012 2.052910 4 6 0 1.243588 1.766005 1.381096 5 6 0 1.202668 1.649394 -0.109501 6 6 0 1.292219 0.248997 -0.576615 7 1 0 0.109191 -1.575860 -0.372269 8 1 0 0.174736 -1.466977 2.150770 9 1 0 1.334336 0.537210 3.157107 10 1 0 0.253805 2.245061 1.670483 11 1 0 2.109420 2.382895 1.718585 12 1 0 2.059343 2.235639 -0.544939 13 1 0 0.276762 2.085137 -0.557730 14 1 0 1.492215 0.062141 -1.644066 15 6 0 3.255349 -0.255661 1.627880 16 6 0 3.305478 -0.239253 0.163927 17 6 0 3.016423 -1.686459 1.949031 18 1 0 3.811750 0.456060 2.236736 19 6 0 3.130336 -1.641556 -0.287787 20 1 0 3.732931 0.574305 -0.412603 21 8 0 2.915560 -2.476182 0.798761 22 8 0 2.844389 -2.290569 2.995795 23 8 0 3.108644 -2.184203 -1.381811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377906 0.000000 3 C 2.329108 1.388598 0.000000 4 C 2.849246 2.521285 1.471549 0.000000 5 C 2.459761 2.899388 2.469418 1.495711 0.000000 6 C 1.411692 2.397447 2.638788 2.477157 1.478961 7 H 1.104736 2.160312 3.353083 3.940711 3.415700 8 H 2.172979 1.098665 2.190749 3.490990 3.984625 9 H 3.348040 2.157826 1.113218 2.161571 3.453262 10 H 3.335307 2.933733 2.067060 1.137063 2.103213 11 H 3.800666 3.410300 2.148420 1.115400 2.168437 12 H 3.379890 3.854546 3.258903 2.143740 1.125691 13 H 2.894733 3.465347 3.217430 2.189896 1.117176 14 H 2.167091 3.374854 3.728114 3.480887 2.226679 15 C 3.114751 2.695981 2.199998 2.862729 3.295637 16 C 2.793820 3.065474 2.900218 3.123131 2.839641 17 C 3.204836 2.663814 2.800028 3.922372 4.319164 18 H 4.042523 3.482140 2.600414 3.007247 3.706236 19 C 2.777278 3.268553 3.679739 4.237506 3.818120 20 H 3.476171 3.893288 3.523944 3.291555 2.765848 21 O 3.022571 3.033796 3.613692 4.596820 4.558434 22 O 3.982700 3.141795 3.329248 4.650335 5.278392 23 O 3.326125 4.134457 4.727415 5.168774 4.466316 6 7 8 9 10 6 C 0.000000 7 H 2.184357 0.000000 8 H 3.410566 2.526238 0.000000 9 H 3.745066 4.292149 2.524708 0.000000 10 H 3.179941 4.335111 3.743815 2.508855 0.000000 11 H 3.238716 4.903502 4.330277 2.465087 1.861349 12 H 2.129842 4.284907 4.952570 4.137081 2.857998 13 H 2.098313 3.669520 4.468097 4.161076 2.234063 14 H 1.101983 2.492643 4.298224 4.827202 4.157528 15 C 2.994721 3.954976 3.351250 2.580207 3.907006 16 C 2.200001 3.505749 3.905943 3.667072 4.213578 17 C 3.619082 3.721917 2.857282 3.038679 4.813159 18 H 3.782309 4.964328 4.115013 2.644097 4.022455 19 C 2.652600 3.023040 3.835702 4.454204 5.216804 20 H 2.467753 4.213826 4.837196 4.300868 4.385772 21 O 3.457383 3.171372 3.218469 4.140362 5.489534 22 O 4.649811 4.397269 2.918805 3.209769 5.388833 23 O 3.141369 3.222728 4.647726 5.581759 6.089744 11 12 13 14 15 11 H 0.000000 12 H 2.268861 0.000000 13 H 2.937499 1.788968 0.000000 14 H 4.132102 2.500762 2.598070 0.000000 15 C 2.878082 3.515415 4.373580 3.730318 0.000000 16 C 3.274626 2.860145 3.885446 2.578294 1.464902 17 C 4.175572 4.745391 5.292875 4.276816 1.485734 18 H 2.622804 3.738388 4.791563 4.538287 1.089420 19 C 4.611290 4.030607 4.701488 2.724980 2.367723 20 H 3.232452 2.361872 3.774755 2.607609 2.253996 21 O 5.010646 4.973921 5.441411 3.799526 2.394496 22 O 4.900277 5.799970 6.194114 5.375122 2.486148 23 O 5.609749 4.619132 5.189019 2.779870 3.577573 16 17 18 19 20 16 C 0.000000 17 C 2.316150 0.000000 18 H 2.244172 2.303412 0.000000 19 C 1.483635 2.240166 3.352243 0.000000 20 H 1.084887 3.346902 2.653148 2.299726 0.000000 21 O 2.357732 1.398913 3.386587 1.386837 3.382450 22 O 3.527035 1.220763 3.009307 3.359300 4.540285 23 O 2.492164 3.369088 4.534228 1.221403 2.989726 21 22 23 21 O 0.000000 22 O 2.206010 0.000000 23 O 2.208489 4.386864 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 0.718938 0.527099 1.443648 2 6 0 0.663247 -0.843717 1.315634 3 6 0 1.283372 -1.345606 0.179080 4 6 0 2.430716 -0.698085 -0.476493 5 6 0 2.428785 0.787798 -0.305318 6 6 0 1.203533 1.286006 0.356403 7 1 0 0.224835 1.032468 2.292709 8 1 0 0.153903 -1.481210 2.051322 9 1 0 1.235707 -2.440104 -0.018552 10 1 0 3.330337 -1.065572 0.113885 11 1 0 2.503743 -0.984918 -1.551905 12 1 0 2.520324 1.271745 -1.317541 13 1 0 3.297090 1.161275 0.290203 14 1 0 0.996813 2.368212 0.334877 15 6 0 -0.342271 -0.764429 -1.184557 16 6 0 -0.277469 0.698846 -1.160791 17 6 0 -1.467812 -1.075035 -0.265815 18 1 0 -0.044644 -1.345542 -2.056659 19 6 0 -1.370704 1.163018 -0.271659 20 1 0 0.234887 1.288941 -1.913293 21 8 0 -2.035742 0.079697 0.282828 22 8 0 -1.954294 -2.119940 0.136393 23 8 0 -1.769340 2.262661 0.080049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734039 0.8949736 0.6810219 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.7831872843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.608919 Diff= 0.113D+02 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 0.671481 Diff=-0.149D+02 RMSDP= 0.675D-02. It= 3 PL= 0.172D-01 DiagD=F ESCF= -0.642777 Diff=-0.131D+01 RMSDP= 0.415D-02. It= 4 PL= 0.791D-02 DiagD=F ESCF= -0.973529 Diff=-0.331D+00 RMSDP= 0.815D-03. It= 5 PL= 0.418D-02 DiagD=F ESCF= -0.889376 Diff= 0.842D-01 RMSDP= 0.489D-03. It= 6 PL= 0.280D-02 DiagD=F ESCF= -0.893931 Diff=-0.455D-02 RMSDP= 0.840D-03. It= 7 PL= 0.419D-03 DiagD=F ESCF= -0.901940 Diff=-0.801D-02 RMSDP= 0.941D-04. It= 8 PL= 0.279D-03 DiagD=F ESCF= -0.897317 Diff= 0.462D-02 RMSDP= 0.669D-04. It= 9 PL= 0.186D-03 DiagD=F ESCF= -0.897391 Diff=-0.740D-04 RMSDP= 0.128D-03. It= 10 PL= 0.357D-04 DiagD=F ESCF= -0.897560 Diff=-0.169D-03 RMSDP= 0.178D-04. It= 11 PL= 0.287D-04 DiagD=F ESCF= -0.897472 Diff= 0.884D-04 RMSDP= 0.133D-04. 3-point extrapolation. It= 12 PL= 0.200D-04 DiagD=F ESCF= -0.897474 Diff=-0.277D-05 RMSDP= 0.314D-04. It= 13 PL= 0.743D-04 DiagD=F ESCF= -0.897476 Diff=-0.152D-05 RMSDP= 0.156D-04. It= 14 PL= 0.223D-04 DiagD=F ESCF= -0.897473 Diff= 0.297D-05 RMSDP= 0.119D-04. It= 15 PL= 0.169D-04 DiagD=F ESCF= -0.897475 Diff=-0.219D-05 RMSDP= 0.340D-04. It= 16 PL= 0.566D-05 DiagD=F ESCF= -0.897486 Diff=-0.105D-04 RMSDP= 0.106D-05. It= 17 PL= 0.312D-05 DiagD=F ESCF= -0.897478 Diff= 0.748D-05 RMSDP= 0.740D-06. It= 18 PL= 0.252D-05 DiagD=F ESCF= -0.897478 Diff=-0.876D-08 RMSDP= 0.125D-05. It= 19 PL= 0.727D-06 DiagD=F ESCF= -0.897478 Diff=-0.169D-07 RMSDP= 0.237D-06. It= 20 PL= 0.542D-06 DiagD=F ESCF= -0.897478 Diff= 0.734D-08 RMSDP= 0.178D-06. 3-point extrapolation. It= 21 PL= 0.381D-06 DiagD=F ESCF= -0.897478 Diff=-0.415D-09 RMSDP= 0.482D-06. It= 22 PL= 0.156D-05 DiagD=F ESCF= -0.897478 Diff=-0.269D-09 RMSDP= 0.202D-06. It= 23 PL= 0.444D-06 DiagD=F ESCF= -0.897478 Diff= 0.426D-09 RMSDP= 0.154D-06. It= 24 PL= 0.329D-06 DiagD=F ESCF= -0.897478 Diff=-0.439D-09 RMSDP= 0.461D-06. It= 25 PL= 0.662D-07 DiagD=F ESCF= -0.897478 Diff=-0.186D-08 RMSDP= 0.188D-07. Energy= -0.032982363744 NIter= 26. Dipole moment= 2.307197 -0.155328 -0.809651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007220218 -0.013152459 -0.028407021 2 6 -0.015508335 0.010585705 0.002669655 3 6 0.021518205 -0.005421675 0.044290586 4 6 -0.018685160 0.003823880 0.003203041 5 6 0.024058341 0.005921656 -0.023308053 6 6 -0.009919046 -0.016108607 0.001388498 7 1 0.002865879 0.000534245 0.000296167 8 1 0.003049264 -0.000808804 0.001089714 9 1 0.001959853 -0.003520869 -0.003301664 10 1 0.007516684 0.006162988 0.005401566 11 1 -0.000482836 0.002058160 0.002366320 12 1 0.000097928 0.001686188 -0.001700178 13 1 -0.005761317 0.003055284 0.001630649 14 1 0.000819630 0.001985851 -0.000178853 15 6 -0.007953320 -0.004096554 -0.063777369 16 6 -0.015806585 0.003590655 0.044206906 17 6 -0.001005230 0.004118985 0.025216047 18 1 -0.006716196 -0.002132469 0.004653584 19 6 0.005170159 0.013705703 -0.018847309 20 1 0.002507254 -0.002122852 -0.004315101 21 8 0.002223814 -0.004888644 0.007051513 22 8 0.001414526 -0.003357119 0.008645406 23 8 0.001416270 -0.001619249 -0.008274104 ------------------------------------------------------------------- Cartesian Forces: Max 0.063777369 RMS 0.014194088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026346905 RMS 0.006610403 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5419641E-01 0.9602737E-01 0.5643851 Update second derivatives using D2CorL and points 10 11 Trust test=-1.53D-01 RLast= 1.15D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.52889. Iteration 1 RMS(Cart)= 0.12315469 RMS(Int)= 0.00658378 Iteration 2 RMS(Cart)= 0.00780448 RMS(Int)= 0.00207128 Iteration 3 RMS(Cart)= 0.00003457 RMS(Int)= 0.00207116 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00207116 Iteration 1 RMS(Cart)= 0.00026708 RMS(Int)= 0.00013440 Iteration 2 RMS(Cart)= 0.00009660 RMS(Int)= 0.00014954 Iteration 3 RMS(Cart)= 0.00004231 RMS(Int)= 0.00016433 Iteration 4 RMS(Cart)= 0.00001897 RMS(Int)= 0.00017215 Iteration 5 RMS(Cart)= 0.00000854 RMS(Int)= 0.00017588 Iteration 6 RMS(Cart)= 0.00000384 RMS(Int)= 0.00017759 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00017837 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00017873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60386 0.02505 0.00492 0.00000 0.00380 2.60766 R2 2.66771 -0.00520 0.00035 0.00000 -0.00162 2.66609 R3 2.08765 -0.00171 -0.00431 0.00000 -0.00431 2.08334 R4 5.47025 0.00267 -0.03979 0.00000 -0.04014 5.43011 R5 2.62407 0.00900 0.03795 0.00000 0.03704 2.66111 R6 2.07618 0.00005 0.00486 0.00000 0.00486 2.08104 R7 5.54395 0.00417 -0.08108 0.00000 -0.07821 5.46574 R8 2.78083 0.01127 0.01539 0.00000 0.01540 2.79623 R9 2.10368 -0.00748 -0.01161 0.00000 -0.01258 2.09110 R10 4.15739 -0.00342 0.00000 0.00000 0.00001 4.15740 R11 2.82648 0.02096 0.03532 0.00000 0.03768 2.86416 R12 2.14874 -0.00478 -0.02486 0.00000 -0.02639 2.12235 R13 2.10780 0.00148 0.01199 0.00000 0.01199 2.11979 R14 5.40977 -0.00128 -0.02869 0.00000 -0.03252 5.37726 R15 2.79483 0.00715 0.02030 0.00000 0.02165 2.81648 R16 2.12725 0.00161 0.00246 0.00000 0.00246 2.12971 R17 2.11116 0.00383 0.00127 0.00000 0.00146 2.11261 R18 2.08245 -0.00001 -0.00153 0.00000 -0.00153 2.08092 R19 4.15740 0.00233 0.00000 0.00000 0.00000 4.15740 R20 4.87589 0.00511 -0.00173 0.00000 -0.00249 4.87340 R21 2.76826 -0.02635 -0.01114 0.00000 -0.01476 2.75351 R22 2.80763 0.00229 -0.01232 0.00000 -0.01399 2.79364 R23 2.05871 -0.00222 -0.00546 0.00000 -0.00546 2.05325 R24 2.80366 -0.00325 0.00158 0.00000 0.00190 2.80557 R25 2.05014 0.00169 0.00196 0.00000 0.00196 2.05210 R26 2.64356 0.00772 0.00178 0.00000 0.00317 2.64673 R27 2.30691 0.00888 0.00130 0.00000 0.00130 2.30821 R28 2.62074 0.01788 0.02764 0.00000 0.03022 2.65096 R29 2.30812 0.00811 -0.00016 0.00000 -0.00016 2.30796 A1 2.06820 -0.00357 -0.02526 0.00000 -0.02259 2.04560 A2 2.10416 0.00266 0.02423 0.00000 0.02395 2.12811 A3 2.09386 0.00151 0.00912 0.00000 0.00875 2.10261 A4 2.00156 0.00632 0.03894 0.00000 0.04499 2.04655 A5 2.13387 -0.00179 -0.01141 0.00000 -0.01333 2.12054 A6 2.14765 -0.00465 -0.03359 0.00000 -0.03544 2.11221 A7 2.15770 -0.01016 -0.09173 0.00000 -0.09234 2.06536 A8 2.07321 0.00341 -0.01023 0.00000 -0.01072 2.06249 A9 1.65274 -0.00091 0.08797 0.00000 0.09067 1.74342 A10 1.96809 0.00698 0.06616 0.00000 0.06813 2.03621 A11 1.96616 0.00434 0.00562 0.00000 0.00728 1.97344 A12 1.81661 -0.00016 0.04547 0.00000 0.04339 1.86001 A13 1.94703 -0.00353 -0.01014 0.00000 -0.01041 1.93661 A14 1.83658 0.00452 0.02021 0.00000 0.02397 1.86055 A15 1.94539 0.00003 -0.02525 0.00000 -0.02580 1.91959 A16 1.62090 -0.00401 -0.02725 0.00000 -0.02734 1.59355 A17 1.94517 -0.00493 -0.03386 0.00000 -0.03478 1.91039 A18 2.66227 0.00142 0.04983 0.00000 0.04951 2.71179 A19 1.38878 0.00234 -0.01277 0.00000 -0.01336 1.37542 A20 1.96809 -0.00265 -0.00350 0.00000 -0.00251 1.96558 A21 1.90083 0.00330 0.04948 0.00000 0.04888 1.94971 A22 1.97372 -0.00711 -0.03147 0.00000 -0.03109 1.94263 A23 1.90167 0.00431 -0.01226 0.00000 -0.01295 1.88872 A24 1.86793 -0.00135 -0.01146 0.00000 -0.01071 1.85722 A25 1.84669 0.00424 0.00733 0.00000 0.00732 1.85400 A26 2.03519 0.00619 0.00264 0.00000 0.00173 2.03693 A27 2.06984 -0.00013 -0.00163 0.00000 -0.00143 2.06841 A28 1.72802 -0.00131 0.05496 0.00000 0.05437 1.78239 A29 2.06859 -0.00370 0.00121 0.00000 0.00199 2.07058 A30 1.73071 -0.00617 -0.02863 0.00000 -0.02832 1.70239 A31 1.69345 0.00252 -0.03100 0.00000 -0.03060 1.66285 A32 1.79377 0.00508 0.02699 0.00000 0.02958 1.82335 A33 1.69236 0.00188 0.13124 0.00000 0.13224 1.82460 A34 1.72481 -0.00710 -0.08678 0.00000 -0.08642 1.63839 A35 0.81052 0.00268 0.02206 0.00000 0.02325 0.83377 A36 1.50073 0.00031 0.02079 0.00000 0.02275 1.52347 A37 2.19656 0.00595 0.15115 0.00000 0.15405 2.35061 A38 1.51650 -0.00467 -0.10617 0.00000 -0.10631 1.41018 A39 2.23233 0.00272 0.02662 0.00000 0.03020 2.26253 A40 1.61890 -0.00427 0.05502 0.00000 0.05387 1.67277 A41 1.41847 -0.00452 -0.03791 0.00000 -0.03884 1.37963 A42 1.80524 0.01183 0.03652 0.00000 0.04104 1.84629 A43 2.13379 0.00066 -0.02768 0.00000 -0.02876 2.10504 A44 2.20244 -0.01154 -0.04633 0.00000 -0.04714 2.15530 A45 1.88343 0.00917 -0.01133 0.00000 -0.01089 1.87254 A46 1.57005 -0.00232 0.13951 0.00000 0.14393 1.71398 A47 1.58605 0.00259 -0.01057 0.00000 -0.00944 1.57661 A48 1.86465 0.00608 -0.01328 0.00000 -0.01450 1.85015 A49 2.15671 0.00015 -0.00294 0.00000 -0.00082 2.15589 A50 2.20620 -0.01010 -0.03711 0.00000 -0.03510 2.17110 A51 1.95790 -0.01138 -0.02887 0.00000 -0.03215 1.92575 A52 2.32482 0.00370 0.02423 0.00000 0.02600 2.35082 A53 1.99933 0.00790 0.00500 0.00000 0.00663 2.00596 A54 1.92684 -0.00742 -0.00974 0.00000 -0.01010 1.91674 A55 2.33885 0.00086 0.02218 0.00000 0.02239 2.36124 A56 2.01710 0.00671 -0.01226 0.00000 -0.01210 2.00501 A57 1.86848 0.00083 0.01602 0.00000 0.01720 1.88568 D1 0.15784 -0.00781 -0.13932 0.00000 -0.13889 0.01895 D2 -2.96894 0.00079 -0.06054 0.00000 -0.06000 -3.02894 D3 3.10248 -0.00426 -0.06770 0.00000 -0.06709 3.03538 D4 -0.78304 0.00384 0.05023 0.00000 0.05157 -0.73147 D5 2.85080 -0.00004 0.04522 0.00000 0.04619 2.89699 D6 2.55432 0.00018 -0.02154 0.00000 -0.02096 2.53336 D7 0.51318 0.00416 0.16365 0.00000 0.16534 0.67852 D8 -3.08936 0.00671 0.10942 0.00000 0.10510 -2.98426 D9 -2.64335 -0.00448 0.08636 0.00000 0.08706 -2.55630 D10 -0.52067 -0.00203 -0.10232 0.00000 -0.10588 -0.62655 D11 1.45963 0.00516 -0.04641 0.00000 -0.04779 1.41184 D12 3.05741 -0.00393 -0.02781 0.00000 -0.02894 3.02847 D13 1.17732 -0.00558 -0.07905 0.00000 -0.07834 1.09897 D14 -0.66446 -0.01938 -0.17780 0.00000 -0.17260 -0.83706 D15 -0.10764 0.00548 0.04960 0.00000 0.04791 -0.05973 D16 -2.22079 -0.00054 0.03160 0.00000 0.03121 -2.18958 D17 -2.07570 0.00107 -0.02116 0.00000 -0.02210 -2.09780 D18 -2.62348 -0.00217 0.00620 0.00000 0.00574 -2.61773 D19 0.10679 -0.00182 -0.02064 0.00000 -0.02142 0.08537 D20 -0.32284 0.00256 0.10478 0.00000 0.10233 -0.22052 D21 0.72195 -0.00133 0.00161 0.00000 0.00253 0.72448 D22 -2.91153 0.00359 0.00580 0.00000 0.00692 -2.90461 D23 2.83462 0.00412 0.05359 0.00000 0.05382 2.88844 D24 -0.89503 0.00011 0.00102 0.00000 -0.00061 -0.89564 D25 0.98482 0.00669 0.03675 0.00000 0.03369 1.01851 D26 1.18203 0.00457 0.00972 0.00000 0.00766 1.18969 D27 -0.10962 -0.00325 0.00402 0.00000 0.00499 -0.10463 D28 -1.77756 -0.00592 -0.14169 0.00000 -0.14514 -1.92270 D29 -0.55383 -0.00379 -0.00305 0.00000 -0.00242 -0.55625 D30 1.82278 0.00622 0.08851 0.00000 0.08858 1.91136 D31 -1.26347 0.00094 0.07794 0.00000 0.07556 -1.18791 D32 1.64548 0.00913 0.13983 0.00000 0.12926 1.77474 D33 -1.84725 -0.00941 -0.07526 0.00000 -0.07299 -1.92024 D34 1.26194 -0.00307 -0.06528 0.00000 -0.06386 1.19808 D35 0.05045 0.00010 -0.04054 0.00000 -0.03834 0.01210 D36 0.04050 0.00192 -0.01955 0.00000 -0.02475 0.01575 D37 3.13776 0.00614 -0.01049 0.00000 -0.01359 3.12417 D38 -0.05551 -0.00119 0.03690 0.00000 0.03827 -0.01724 D39 3.11192 -0.00618 0.02864 0.00000 0.03048 -3.14079 Item Value Threshold Converged? Maximum Force 0.026347 0.000450 NO RMS Force 0.006653 0.000300 NO Maximum Displacement 0.552810 0.001800 NO RMS Displacement 0.123618 0.001200 NO Predicted change in Energy=-7.761590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427345 -0.665385 0.117002 2 6 0 0.410384 -0.573171 1.493729 3 6 0 1.186392 0.444295 2.081606 4 6 0 1.238101 1.763272 1.412922 5 6 0 1.221929 1.663500 -0.099354 6 6 0 1.239455 0.253161 -0.580999 7 1 0 -0.070797 -1.490426 -0.418320 8 1 0 -0.113652 -1.317231 2.113801 9 1 0 1.306570 0.440122 3.181616 10 1 0 0.302165 2.309158 1.708520 11 1 0 2.134045 2.348664 1.748951 12 1 0 2.095404 2.204718 -0.562214 13 1 0 0.301643 2.132070 -0.527514 14 1 0 1.457058 0.060933 -1.643205 15 6 0 3.202523 -0.287563 1.592116 16 6 0 3.252032 -0.271740 0.135949 17 6 0 3.183391 -1.714421 1.978355 18 1 0 3.703113 0.483617 2.171116 19 6 0 3.263884 -1.694297 -0.288737 20 1 0 3.677212 0.544206 -0.440843 21 8 0 3.208095 -2.527677 0.838332 22 8 0 3.115067 -2.316444 3.038942 23 8 0 3.289625 -2.280067 -1.360106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379915 0.000000 3 C 2.380590 1.408200 0.000000 4 C 2.869687 2.480043 1.479700 0.000000 5 C 2.470198 2.863427 2.498861 1.515649 0.000000 6 C 1.410835 2.382158 2.669984 2.501231 1.490418 7 H 1.102456 2.174586 3.401956 3.956414 3.423467 8 H 2.169051 1.101239 2.189549 3.436271 3.945451 9 H 3.374469 2.163071 1.106563 2.209908 3.502653 10 H 3.375871 2.892347 2.097323 1.123097 2.128673 11 H 3.828912 3.401951 2.152981 1.121746 2.172011 12 H 3.388399 3.844849 3.303812 2.197954 1.126994 13 H 2.873492 3.378695 3.230924 2.185922 1.117947 14 H 2.164758 3.367190 3.754257 3.505112 2.237629 15 C 3.165489 2.808433 2.200001 2.845521 3.254300 16 C 2.852046 3.163762 2.926629 3.134940 2.814576 17 C 3.487248 3.037579 2.942571 4.024700 4.424314 18 H 4.033639 3.523879 2.518620 2.879003 3.564187 19 C 3.044542 3.546346 3.808947 4.353644 3.934494 20 H 3.512255 3.957684 3.546395 3.297246 2.719899 21 O 3.423597 3.475173 3.803372 4.756393 4.731815 22 O 4.299718 3.569593 3.501137 4.776089 5.410437 23 O 3.603012 4.398624 4.867353 5.314793 4.627805 6 7 8 9 10 6 C 0.000000 7 H 2.187080 0.000000 8 H 3.399849 2.538399 0.000000 9 H 3.767854 4.310881 2.499109 0.000000 10 H 3.216759 4.370285 3.672581 2.583048 0.000000 11 H 3.258848 4.929199 4.315558 2.525822 1.832752 12 H 2.131097 4.285700 4.944199 4.213350 2.895315 13 H 2.100631 3.643228 4.364251 4.198834 2.243036 14 H 1.101175 2.498279 4.299018 4.842038 4.197899 15 C 2.977994 4.025340 3.511323 2.578890 3.894688 16 C 2.200000 3.582402 4.041382 3.683430 4.223237 17 C 3.768362 4.047711 3.323643 3.100379 4.956154 18 H 3.700926 4.984418 4.220668 2.601235 3.887550 19 C 2.824238 3.343420 4.161985 4.519975 5.365489 20 H 2.459067 4.264716 4.935767 4.330472 4.373301 21 O 3.690949 3.661448 3.758458 4.232565 5.709346 22 O 4.819207 4.773332 3.504132 3.299951 5.574822 23 O 3.350739 3.578118 4.957558 5.653245 6.277131 11 12 13 14 15 11 H 0.000000 12 H 2.315965 0.000000 13 H 2.930341 1.795566 0.000000 14 H 4.147137 2.484320 2.620946 0.000000 15 C 2.848849 3.475387 4.331577 3.692615 0.000000 16 C 3.273864 2.821004 3.863066 2.549116 1.457094 17 C 4.202667 4.795608 5.420271 4.387232 1.478333 18 H 2.473580 3.608048 4.644351 4.446625 1.086531 19 C 4.666288 4.079516 4.844891 2.860077 2.349526 20 H 3.229958 2.296552 3.731392 2.570664 2.247241 21 O 5.075580 5.059168 5.659173 3.990622 2.363542 22 O 4.938595 5.869322 6.358006 5.506671 2.493454 23 O 5.694449 4.709150 5.393348 2.986424 3.562763 16 17 18 19 20 16 C 0.000000 17 C 2.341046 0.000000 18 H 2.217193 2.266857 0.000000 19 C 1.484643 2.268609 3.314680 0.000000 20 H 1.085926 3.346307 2.612790 2.281418 0.000000 21 O 2.363160 1.400588 3.330053 1.402826 3.360480 22 O 3.553441 1.221453 2.989860 3.388608 4.539629 23 O 2.504590 3.387708 4.503161 1.221320 2.995294 21 22 23 21 O 0.000000 22 O 2.212681 0.000000 23 O 2.213841 4.402661 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 0.963078 0.584870 1.486428 2 6 0 0.985092 -0.792375 1.403485 3 6 0 1.349562 -1.358282 0.166578 4 6 0 2.432281 -0.713510 -0.608985 5 6 0 2.429205 0.797476 -0.490223 6 6 0 1.284936 1.306638 0.317705 7 1 0 0.595425 1.109175 2.383838 8 1 0 0.645514 -1.424581 2.238786 9 1 0 1.227011 -2.450168 0.035247 10 1 0 3.400330 -1.068416 -0.163709 11 1 0 2.385613 -1.013281 -1.688927 12 1 0 2.395853 1.295015 -1.500894 13 1 0 3.358192 1.167514 0.009637 14 1 0 1.051976 2.382340 0.283360 15 6 0 -0.378412 -0.749416 -1.051368 16 6 0 -0.326762 0.706760 -1.054364 17 6 0 -1.555196 -1.108381 -0.231739 18 1 0 -0.058326 -1.316156 -1.921369 19 6 0 -1.480429 1.158991 -0.236621 20 1 0 0.126177 1.289165 -1.851161 21 8 0 -2.183725 0.046922 0.249794 22 8 0 -2.058583 -2.159218 0.134716 23 8 0 -1.926178 2.241391 0.111717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576655 0.8200204 0.6356653 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.0654406864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.602653 Diff= 0.927D+01 RMSDP= 0.188D+00. It= 2 PL= 0.522D-01 DiagD=T ESCF= 0.004276 Diff=-0.136D+02 RMSDP= 0.566D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.005608 Diff=-0.101D+01 RMSDP= 0.297D-02. It= 4 PL= 0.468D-02 DiagD=F ESCF= -1.194664 Diff=-0.189D+00 RMSDP= 0.486D-03. It= 5 PL= 0.217D-02 DiagD=F ESCF= -1.145068 Diff= 0.496D-01 RMSDP= 0.257D-03. It= 6 PL= 0.152D-02 DiagD=F ESCF= -1.146462 Diff=-0.139D-02 RMSDP= 0.332D-03. It= 7 PL= 0.458D-03 DiagD=F ESCF= -1.147923 Diff=-0.146D-02 RMSDP= 0.398D-04. It= 8 PL= 0.271D-03 DiagD=F ESCF= -1.147190 Diff= 0.733D-03 RMSDP= 0.281D-04. It= 9 PL= 0.184D-03 DiagD=F ESCF= -1.147204 Diff=-0.140D-04 RMSDP= 0.584D-04. It= 10 PL= 0.147D-04 DiagD=F ESCF= -1.147241 Diff=-0.366D-04 RMSDP= 0.500D-05. It= 11 PL= 0.103D-04 DiagD=F ESCF= -1.147218 Diff= 0.221D-04 RMSDP= 0.369D-05. It= 12 PL= 0.695D-05 DiagD=F ESCF= -1.147219 Diff=-0.216D-06 RMSDP= 0.698D-05. It= 13 PL= 0.240D-05 DiagD=F ESCF= -1.147219 Diff=-0.503D-06 RMSDP= 0.110D-05. It= 14 PL= 0.185D-05 DiagD=F ESCF= -1.147219 Diff= 0.245D-06 RMSDP= 0.833D-06. 3-point extrapolation. It= 15 PL= 0.137D-05 DiagD=F ESCF= -1.147219 Diff=-0.108D-07 RMSDP= 0.216D-05. It= 16 PL= 0.543D-05 DiagD=F ESCF= -1.147219 Diff=-0.479D-08 RMSDP= 0.956D-06. It= 17 PL= 0.153D-05 DiagD=F ESCF= -1.147219 Diff= 0.962D-08 RMSDP= 0.729D-06. It= 18 PL= 0.117D-05 DiagD=F ESCF= -1.147219 Diff=-0.824D-08 RMSDP= 0.220D-05. It= 19 PL= 0.309D-06 DiagD=F ESCF= -1.147219 Diff=-0.432D-07 RMSDP= 0.426D-07. Energy= -0.042160343455 NIter= 20. Dipole moment= 2.416371 -0.061799 -0.783537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006199778 -0.001565495 -0.010640402 2 6 0.000938585 0.002448788 0.007484422 3 6 0.007215363 -0.015069236 0.012351400 4 6 0.003004930 0.004544960 -0.004791682 5 6 0.015837535 -0.005346859 -0.012601000 6 6 0.002249271 -0.009928345 0.001720541 7 1 0.002638564 -0.000202171 0.001544460 8 1 0.002787126 -0.000525834 -0.000173568 9 1 0.002488965 0.000551839 -0.002650788 10 1 0.000614568 0.004492341 0.004956814 11 1 -0.001721090 0.000138659 0.001269159 12 1 -0.001359552 0.001487484 0.004061193 13 1 -0.004229831 0.003797583 0.000969104 14 1 0.000805635 0.002735458 -0.000393602 15 6 -0.011498045 0.010066532 -0.043865716 16 6 -0.020374789 -0.002572638 0.033579842 17 6 -0.005947545 -0.000669437 0.011630151 18 1 -0.003512420 0.001412011 0.007259017 19 6 -0.001106226 0.004282011 -0.006947147 20 1 0.001178616 -0.000494600 -0.003862503 21 8 0.001290910 -0.001761410 -0.001078714 22 8 0.001610279 0.000519328 0.004069540 23 8 0.000889374 0.001659029 -0.003890520 ------------------------------------------------------------------- Cartesian Forces: Max 0.043865716 RMS 0.008897612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024497213 RMS 0.003897335 Search for a local minimum. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1838027E-02 0.3613038E-02 0.5087207 Update second derivatives using D2CorL and points 10 12 RFO step: Lambda= 3.82348457D-03. Quartic linear search produced a step of -0.00906. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.14582010 RMS(Int)= 0.04096659 Iteration 2 RMS(Cart)= 0.05595315 RMS(Int)= 0.01120101 Iteration 3 RMS(Cart)= 0.00216735 RMS(Int)= 0.01103258 Iteration 4 RMS(Cart)= 0.00002898 RMS(Int)= 0.01103255 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.01103255 Iteration 1 RMS(Cart)= 0.00116782 RMS(Int)= 0.00027132 Iteration 2 RMS(Cart)= 0.00014606 RMS(Int)= 0.00028577 Iteration 3 RMS(Cart)= 0.00001846 RMS(Int)= 0.00028949 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00028999 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00029006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60766 0.01107 0.00005 -0.01204 -0.00699 2.60067 R2 2.66609 -0.00480 0.00002 -0.04324 -0.03123 2.63487 R3 2.08334 -0.00179 -0.00003 -0.00760 -0.00763 2.07571 R4 5.43011 0.00224 -0.00032 0.29119 0.28114 5.71125 R5 2.66111 -0.00435 0.00031 -0.11640 -0.09626 2.56485 R6 2.08104 -0.00107 0.00004 -0.01394 -0.01390 2.06714 R7 5.46574 0.00377 -0.00068 0.50000 0.47587 5.94162 R8 2.79623 0.00626 0.00012 0.07918 0.10161 2.89784 R9 2.09110 -0.00439 -0.00009 -0.03011 -0.02053 2.07057 R10 4.15740 -0.00650 0.00000 0.00000 -0.00001 4.15739 R11 2.86416 0.00529 0.00026 0.12145 0.11921 2.98337 R12 2.12235 0.00096 -0.00019 0.03733 0.05193 2.17428 R13 2.11979 -0.00092 0.00010 -0.02460 -0.02451 2.09529 R14 5.37726 -0.00194 -0.00020 -0.43538 -0.42434 4.95292 R15 2.81648 -0.00045 0.00015 -0.00839 -0.00376 2.81272 R16 2.12971 -0.00201 0.00002 -0.03498 -0.03496 2.09475 R17 2.11261 0.00351 0.00001 0.02554 0.03157 2.14418 R18 2.08092 0.00006 -0.00001 0.00415 0.00413 2.08505 R19 4.15740 -0.00603 0.00000 0.00000 0.00000 4.15740 R20 4.87340 0.00133 -0.00001 -0.20842 -0.21622 4.65717 R21 2.75351 -0.02450 -0.00006 -0.20722 -0.20343 2.55008 R22 2.79364 0.00359 -0.00008 0.02494 0.02818 2.82182 R23 2.05325 0.00325 -0.00004 0.03048 0.03044 2.08369 R24 2.80557 -0.00307 0.00001 -0.01137 -0.01102 2.79455 R25 2.05210 0.00214 0.00002 0.03864 0.03866 2.09076 R26 2.64673 0.00523 0.00000 0.06012 0.05637 2.70310 R27 2.30821 0.00319 0.00001 -0.00677 -0.00675 2.30146 R28 2.65096 0.00433 0.00020 0.01303 0.00759 2.65855 R29 2.30796 0.00264 0.00000 -0.00039 -0.00040 2.30757 A1 2.04560 -0.00006 -0.00023 0.08802 0.07834 2.12394 A2 2.12811 -0.00044 0.00020 -0.10367 -0.10836 2.01975 A3 2.10261 0.00051 0.00008 -0.00928 -0.01640 2.08621 A4 2.04655 0.00019 0.00026 -0.02552 -0.02976 2.01679 A5 2.12054 0.00044 -0.00007 -0.02093 -0.01813 2.10240 A6 2.11221 -0.00081 -0.00025 0.04461 0.04653 2.15874 A7 2.06536 -0.00015 -0.00073 0.16203 0.13635 2.20172 A8 2.06249 0.00223 -0.00008 0.23558 0.21730 2.27979 A9 1.74342 -0.00293 0.00069 -0.02826 -0.03703 1.70638 A10 2.03621 -0.00017 0.00052 -0.21465 -0.24323 1.79298 A11 1.97344 0.00064 0.00003 -0.03594 -0.03690 1.93654 A12 1.86001 -0.00173 0.00039 0.02722 0.04098 1.90099 A13 1.93661 -0.00146 -0.00008 -0.01107 -0.01742 1.91919 A14 1.86055 0.00314 0.00013 0.00629 -0.01250 1.84805 A15 1.91959 0.00161 -0.00020 0.03114 0.03110 1.95069 A16 1.59355 -0.00247 -0.00022 -0.01705 -0.02297 1.57059 A17 1.91039 -0.00226 -0.00026 -0.01733 -0.00401 1.90639 A18 2.71179 -0.00062 0.00041 0.13178 0.12280 2.83459 A19 1.37542 0.00123 -0.00010 -0.16379 -0.14636 1.22905 A20 1.96558 -0.00075 -0.00004 0.00135 -0.00325 1.96233 A21 1.94971 -0.00183 0.00040 -0.19846 -0.19750 1.75221 A22 1.94263 -0.00475 -0.00026 -0.05936 -0.06749 1.87514 A23 1.88872 0.00478 -0.00009 0.15984 0.16218 2.05089 A24 1.85722 0.00073 -0.00010 0.10072 0.09808 1.95530 A25 1.85400 0.00232 0.00006 0.01532 -0.00392 1.85009 A26 2.03693 0.00361 0.00003 0.04369 0.04330 2.08023 A27 2.06841 0.00212 -0.00002 0.03873 0.03587 2.10428 A28 1.78239 -0.00478 0.00045 -0.08046 -0.07750 1.70489 A29 2.07058 -0.00374 0.00000 -0.02992 -0.03410 2.03648 A30 1.70239 -0.00215 -0.00023 -0.08081 -0.07695 1.62544 A31 1.66285 0.00254 -0.00025 0.04978 0.04722 1.71007 A32 1.82335 0.00267 0.00019 0.06253 0.05855 1.88190 A33 1.82460 -0.00464 0.00105 0.00932 0.01479 1.83939 A34 1.63839 -0.00445 -0.00070 -0.25191 -0.25685 1.38154 A35 0.83377 0.00053 0.00017 0.01293 0.00334 0.83711 A36 1.52347 0.00081 0.00015 0.10692 0.11564 1.63912 A37 2.35061 -0.00251 0.00119 0.13319 0.10953 2.46014 A38 1.41018 -0.00195 -0.00086 -0.34444 -0.34619 1.06400 A39 2.26253 0.00139 0.00018 0.08005 0.07668 2.33921 A40 1.67277 -0.00459 0.00045 0.00418 0.00544 1.67821 A41 1.37963 -0.00558 -0.00030 -0.28857 -0.28662 1.09301 A42 1.84629 0.00402 0.00025 0.02767 0.01924 1.86552 A43 2.10504 0.00507 -0.00021 0.11910 0.11295 2.21798 A44 2.15530 -0.00492 -0.00037 -0.01888 -0.02647 2.12883 A45 1.87254 0.00529 -0.00010 0.02119 0.00923 1.88177 A46 1.71398 -0.00575 0.00109 0.15402 0.14437 1.85835 A47 1.57661 -0.00108 -0.00010 -0.27088 -0.27236 1.30425 A48 1.85015 0.00630 -0.00010 0.06120 0.06403 1.91419 A49 2.15589 0.00066 -0.00004 0.04758 0.04381 2.19970 A50 2.17110 -0.00659 -0.00032 -0.04886 -0.05289 2.11821 A51 1.92575 -0.00467 -0.00020 -0.04090 -0.03588 1.88987 A52 2.35082 -0.00045 0.00018 -0.02030 -0.02622 2.32460 A53 2.00596 0.00522 0.00003 0.06576 0.05951 2.06547 A54 1.91674 -0.00287 -0.00008 -0.03274 -0.03113 1.88562 A55 2.36124 -0.00243 0.00018 -0.05225 -0.05394 2.30729 A56 2.00501 0.00535 -0.00010 0.08645 0.08370 2.08870 A57 1.88568 -0.00279 0.00012 -0.01512 -0.01693 1.86875 D1 0.01895 -0.00176 -0.00113 0.13729 0.13910 0.15805 D2 -3.02894 0.00048 -0.00049 0.15697 0.15137 -2.87756 D3 3.03538 -0.00167 -0.00055 -0.08900 -0.08255 2.95284 D4 -0.73147 0.00271 0.00039 0.05035 0.04883 -0.68264 D5 2.89699 -0.00044 0.00036 -0.05179 -0.05431 2.84269 D6 2.53336 0.00269 -0.00018 0.28044 0.28523 2.81859 D7 0.67852 -0.00197 0.00131 -0.27587 -0.28705 0.39147 D8 -2.98426 0.00183 0.00092 0.02898 0.06764 -2.91662 D9 -2.55630 -0.00412 0.00069 -0.29915 -0.30363 -2.85992 D10 -0.62655 0.00157 -0.00079 0.23546 0.24160 -0.38495 D11 1.41184 0.00467 -0.00036 0.24048 0.23083 1.64267 D12 3.02847 -0.00288 -0.00021 -0.19586 -0.14251 2.88596 D13 1.09897 -0.00058 -0.00064 -0.14430 -0.13881 0.96017 D14 -0.83706 -0.00426 -0.00148 -0.20175 -0.19052 -1.02759 D15 -0.05973 0.00133 0.00042 -0.07961 -0.06221 -0.12194 D16 -2.18958 -0.00301 0.00026 -0.14245 -0.12649 -2.31607 D17 -2.09780 0.00112 -0.00016 -0.09696 -0.08419 -2.18199 D18 -2.61773 -0.00110 0.00005 -0.01660 -0.01743 -2.63516 D19 0.08537 -0.00059 -0.00016 -0.08614 -0.08171 0.00366 D20 -0.22052 0.00007 0.00087 0.26593 0.28768 0.06716 D21 0.72448 -0.00295 0.00000 -0.10977 -0.10989 0.61459 D22 -2.90461 0.00190 0.00004 0.01234 0.00849 -2.89611 D23 2.88844 -0.00234 0.00043 -0.24668 -0.25296 2.63548 D24 -0.89564 -0.00069 0.00002 -0.10434 -0.10659 -1.00223 D25 1.01851 0.00531 0.00032 0.02621 0.03239 1.05089 D26 1.18969 0.00113 0.00010 -0.10608 -0.09728 1.09241 D27 -0.10463 0.00022 0.00002 0.18541 0.18398 0.07935 D28 -1.92270 0.00215 -0.00111 -0.01791 -0.01467 -1.93737 D29 -0.55625 -0.00086 -0.00003 0.04490 0.04816 -0.50809 D30 1.91136 0.00257 0.00071 0.06081 0.04806 1.95942 D31 -1.18791 -0.00064 0.00065 -0.08728 -0.08511 -1.27302 D32 1.77474 0.00418 0.00122 0.23369 0.26561 2.04035 D33 -1.92024 -0.00449 -0.00063 -0.11886 -0.12641 -2.04665 D34 1.19808 -0.00125 -0.00054 -0.03175 -0.04084 1.15724 D35 0.01210 0.00076 -0.00035 -0.02442 -0.02721 -0.01510 D36 0.01575 0.00049 -0.00011 0.00714 0.01434 0.03009 D37 3.12417 0.00291 -0.00006 0.12151 0.12275 -3.03627 D38 -0.01724 -0.00075 0.00029 0.01112 0.00672 -0.01052 D39 -3.14079 -0.00318 0.00021 -0.05475 -0.06443 3.07797 Item Value Threshold Converged? Maximum Force 0.024497 0.000450 NO RMS Force 0.003847 0.000300 NO Maximum Displacement 0.822438 0.001800 NO RMS Displacement 0.183404 0.001200 NO Predicted change in Energy=-2.469188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356266 -0.621082 0.062382 2 6 0 0.355947 -0.665008 1.437896 3 6 0 1.020875 0.343921 2.056028 4 6 0 1.335728 1.720119 1.457296 5 6 0 1.306814 1.669506 -0.120362 6 6 0 1.149554 0.284158 -0.641420 7 1 0 -0.015636 -1.522372 -0.443470 8 1 0 -0.069687 -1.523725 1.965168 9 1 0 1.336036 0.456678 3.099345 10 1 0 0.508315 2.458498 1.763918 11 1 0 2.310627 2.084999 1.839165 12 1 0 2.251141 2.200571 -0.354835 13 1 0 0.469561 2.352269 -0.467170 14 1 0 1.358152 0.131618 -1.714093 15 6 0 3.060921 -0.252755 1.488418 16 6 0 3.100425 -0.361804 0.143969 17 6 0 3.239501 -1.628602 2.040628 18 1 0 3.267898 0.648721 2.088680 19 6 0 3.255930 -1.782492 -0.235966 20 1 0 3.328539 0.453163 -0.568687 21 8 0 3.330534 -2.543564 0.944884 22 8 0 3.394805 -2.060308 3.168785 23 8 0 3.378739 -2.333215 -1.318894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376215 0.000000 3 C 2.312479 1.357259 0.000000 4 C 2.895920 2.578600 1.533471 0.000000 5 C 2.486711 2.963490 2.564296 1.578734 0.000000 6 C 1.394311 2.419563 2.701178 2.549756 1.488429 7 H 1.098417 2.100639 3.287080 3.994101 3.470066 8 H 2.148673 1.093881 2.164644 3.571505 4.054740 9 H 3.368184 2.231405 1.095697 2.071861 3.440686 10 H 3.521669 3.144169 2.195332 1.150579 2.193312 11 H 3.781449 3.397694 2.177577 1.108778 2.240540 12 H 3.424375 3.875202 3.282220 2.086296 1.108494 13 H 3.022263 3.570174 3.271687 2.203049 1.134652 14 H 2.173982 3.402067 3.791127 3.547047 2.215336 15 C 3.079675 2.736674 2.199998 2.620971 3.059436 16 C 2.757588 3.049318 2.911795 3.028760 2.722707 17 C 3.638901 3.099464 2.968734 3.895967 4.391204 18 H 3.767743 3.260193 2.267837 2.297786 3.125335 19 C 3.137824 3.529941 3.843220 4.338501 3.965943 20 H 3.222834 3.756725 3.496624 3.111443 2.401636 21 O 3.649798 3.552492 3.860925 4.735062 4.793762 22 O 4.577536 3.765301 3.557258 4.632561 5.393487 23 O 3.738271 4.418153 4.910874 5.320774 4.663810 6 7 8 9 10 6 C 0.000000 7 H 2.158796 0.000000 8 H 3.398425 2.409245 0.000000 9 H 3.749382 4.277289 2.680376 0.000000 10 H 3.305237 4.581966 4.028981 2.544753 0.000000 11 H 3.277868 4.861588 4.324889 2.278005 1.842143 12 H 2.228960 4.359637 4.963773 3.976171 2.755555 13 H 2.183995 3.904973 4.607644 4.130868 2.233952 14 H 1.103362 2.497490 4.279701 4.824452 4.270029 15 C 2.911668 3.848288 3.412237 2.464469 3.733977 16 C 2.200000 3.376661 3.836201 3.537970 4.159011 17 C 3.901271 4.096089 3.311709 3.015370 4.923446 18 H 3.474728 4.680494 3.984251 2.188702 3.316030 19 C 2.978633 3.288444 3.996459 4.452435 5.434603 20 H 2.186739 3.886119 4.677227 4.174271 4.173257 21 O 3.907563 3.763936 3.693583 4.197759 5.801410 22 O 5.005531 4.996886 3.706659 3.252471 5.543020 23 O 3.504123 3.598001 4.830318 5.610435 6.379935 11 12 13 14 15 11 H 0.000000 12 H 2.197847 0.000000 13 H 2.963130 1.791552 0.000000 14 H 4.165158 2.631649 2.697351 0.000000 15 C 2.480133 3.173663 4.162405 3.647360 0.000000 16 C 3.079661 2.745151 3.828985 2.594489 1.349443 17 C 3.833304 4.623598 5.459757 4.553655 1.493245 18 H 1.743995 3.068028 4.155133 4.286678 1.102639 19 C 4.489682 4.109564 4.991348 3.074124 2.313357 20 H 3.081685 2.063966 3.433754 2.301689 2.191260 21 O 4.823230 5.035988 5.843650 4.256412 2.369795 22 O 4.486301 5.646145 6.422465 5.726691 2.490453 23 O 5.534872 4.770336 5.580547 3.211596 3.508607 16 17 18 19 20 16 C 0.000000 17 C 2.285046 0.000000 18 H 2.197979 2.278007 0.000000 19 C 1.478812 2.281848 3.363765 0.000000 20 H 1.106384 3.339191 2.665243 2.261443 0.000000 21 O 2.335485 1.430419 3.391589 1.406842 3.357272 22 O 3.481535 1.217878 2.919173 3.418888 4.504512 23 O 2.470605 3.435441 4.529436 1.221111 2.886041 21 22 23 21 O 0.000000 22 O 2.276709 0.000000 23 O 2.274041 4.495999 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 1.120280 0.719596 1.447866 2 6 0 0.975675 -0.646281 1.534118 3 6 0 1.336235 -1.344236 0.427317 4 6 0 2.295937 -0.867827 -0.669744 5 6 0 2.398545 0.707494 -0.685118 6 6 0 1.426911 1.349058 0.242105 7 1 0 0.662128 1.299753 2.260292 8 1 0 0.501174 -1.099484 2.409349 9 1 0 1.155292 -2.389403 0.152658 10 1 0 3.354596 -1.250067 -0.431073 11 1 0 1.975990 -1.268633 -1.652789 12 1 0 2.278757 0.905142 -1.769252 13 1 0 3.470742 0.980861 -0.433926 14 1 0 1.266249 2.433653 0.118619 15 6 0 -0.311115 -0.699521 -0.880571 16 6 0 -0.314572 0.649678 -0.905983 17 6 0 -1.560910 -1.123400 -0.181916 18 1 0 0.237951 -1.375796 -1.556583 19 6 0 -1.512106 1.157832 -0.202720 20 1 0 0.257478 1.288941 -1.604687 21 8 0 -2.258851 0.051286 0.241275 22 8 0 -2.088380 -2.206086 -0.000829 23 8 0 -1.938974 2.287384 -0.021037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411105 0.8138901 0.6260482 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.0490692627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.002302 Diff= 0.107D+02 RMSDP= 0.188D+00. It= 2 PL= 0.542D-01 DiagD=T ESCF= 0.817940 Diff=-0.142D+02 RMSDP= 0.627D-02. It= 3 PL= 0.200D-01 DiagD=F ESCF= -0.346442 Diff=-0.116D+01 RMSDP= 0.390D-02. It= 4 PL= 0.479D-02 DiagD=F ESCF= -0.631576 Diff=-0.285D+00 RMSDP= 0.104D-02. It= 5 PL= 0.246D-02 DiagD=F ESCF= -0.567886 Diff= 0.637D-01 RMSDP= 0.712D-03. It= 6 PL= 0.178D-02 DiagD=F ESCF= -0.576248 Diff=-0.836D-02 RMSDP= 0.133D-02. It= 7 PL= 0.628D-03 DiagD=F ESCF= -0.594582 Diff=-0.183D-01 RMSDP= 0.146D-03. It= 8 PL= 0.400D-03 DiagD=F ESCF= -0.584402 Diff= 0.102D-01 RMSDP= 0.937D-04. It= 9 PL= 0.270D-03 DiagD=F ESCF= -0.584541 Diff=-0.139D-03 RMSDP= 0.179D-03. It= 10 PL= 0.393D-04 DiagD=F ESCF= -0.584863 Diff=-0.322D-03 RMSDP= 0.175D-04. It= 11 PL= 0.381D-04 DiagD=F ESCF= -0.584680 Diff= 0.183D-03 RMSDP= 0.110D-04. It= 12 PL= 0.258D-04 DiagD=F ESCF= -0.584682 Diff=-0.191D-05 RMSDP= 0.232D-04. It= 13 PL= 0.398D-05 DiagD=F ESCF= -0.584687 Diff=-0.522D-05 RMSDP= 0.151D-05. It= 14 PL= 0.376D-05 DiagD=F ESCF= -0.584684 Diff= 0.327D-05 RMSDP= 0.883D-06. It= 15 PL= 0.233D-05 DiagD=F ESCF= -0.584684 Diff=-0.124D-07 RMSDP= 0.154D-05. It= 16 PL= 0.373D-06 DiagD=F ESCF= -0.584684 Diff=-0.243D-07 RMSDP= 0.199D-06. It= 17 PL= 0.413D-06 DiagD=F ESCF= -0.584684 Diff= 0.126D-07 RMSDP= 0.130D-06. It= 18 PL= 0.287D-06 DiagD=F ESCF= -0.584684 Diff=-0.287D-09 RMSDP= 0.290D-06. It= 19 PL= 0.529D-07 DiagD=F ESCF= -0.584684 Diff=-0.844D-09 RMSDP= 0.192D-07. Energy= -0.021487146576 NIter= 20. Dipole moment= 2.136356 -0.116176 -0.727082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019465697 -0.008660886 -0.058983811 2 6 -0.007848982 0.014030629 0.031809374 3 6 0.016986041 0.056433715 0.018843016 4 6 -0.048801160 -0.021592304 -0.030923616 5 6 -0.001670532 0.010553228 0.043943875 6 6 -0.033501168 0.007490262 0.003957862 7 1 -0.004248161 -0.001093623 -0.007568421 8 1 -0.000781266 -0.002838780 0.004455560 9 1 -0.011958183 -0.017002754 0.012797076 10 1 0.013773099 -0.012467838 -0.000164803 11 1 -0.000847633 0.008814837 -0.000466684 12 1 0.007002206 -0.002426510 -0.017660425 13 1 0.003272525 -0.010738783 -0.000943602 14 1 -0.001367365 -0.000044579 0.001471534 15 6 0.019631233 -0.004816627 0.039696836 16 6 0.012479757 0.019476857 -0.047463958 17 6 0.002702036 -0.002743529 -0.004267745 18 1 0.010577640 -0.012331981 0.001428827 19 6 0.002216676 -0.003786935 -0.003938806 20 1 0.007764933 -0.008387598 0.001763860 21 8 -0.001170415 0.003521536 0.009446788 22 8 -0.002331717 -0.005815046 -0.004470085 23 8 -0.001345264 -0.005573291 0.007237348 ------------------------------------------------------------------- Cartesian Forces: Max 0.058983811 RMS 0.018330671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045316304 RMS 0.009370287 Search for a local minimum. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1007489 0.1679671 0.5998130 Update second derivatives using D2CorL and points 12 13 Trust test=-8.37D-01 RLast= 1.49D+00 DXMaxT set to 2.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67688. Iteration 1 RMS(Cart)= 0.11494909 RMS(Int)= 0.01462409 Iteration 2 RMS(Cart)= 0.01690892 RMS(Int)= 0.00235013 Iteration 3 RMS(Cart)= 0.00015842 RMS(Int)= 0.00234673 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00234673 Iteration 1 RMS(Cart)= 0.00024516 RMS(Int)= 0.00008254 Iteration 2 RMS(Cart)= 0.00005306 RMS(Int)= 0.00009005 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00009633 Iteration 4 RMS(Cart)= 0.00000940 RMS(Int)= 0.00009952 Iteration 5 RMS(Cart)= 0.00000420 RMS(Int)= 0.00010103 Iteration 6 RMS(Cart)= 0.00000188 RMS(Int)= 0.00010171 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60067 0.04532 0.00473 0.00000 0.00355 2.60422 R2 2.63487 -0.01386 0.02114 0.00000 0.01875 2.65361 R3 2.07571 0.00582 0.00517 0.00000 0.00517 2.08087 R4 5.71125 -0.00783 -0.19030 0.00000 -0.18832 5.52293 R5 2.56485 0.01836 0.06516 0.00000 0.06184 2.62669 R6 2.06714 0.00468 0.00941 0.00000 0.00941 2.07655 R7 5.94162 -0.01177 -0.32211 0.00000 -0.31801 5.62361 R8 2.89784 -0.01256 -0.06878 0.00000 -0.07339 2.82445 R9 2.07057 0.00173 0.01390 0.00000 0.01154 2.08211 R10 4.15739 0.00684 0.00000 0.00000 0.00000 4.15739 R11 2.98337 -0.01160 -0.08069 0.00000 -0.08010 2.90327 R12 2.17428 -0.01053 -0.03515 0.00000 -0.03748 2.13680 R13 2.09529 0.00199 0.01659 0.00000 0.01659 2.11187 R14 4.95292 0.01493 0.28723 0.00000 0.28595 5.23887 R15 2.81272 0.00374 0.00254 0.00000 0.00185 2.81457 R16 2.09475 0.00854 0.02366 0.00000 0.02366 2.11841 R17 2.14418 -0.00375 -0.02137 0.00000 -0.02247 2.12171 R18 2.08505 -0.00168 -0.00280 0.00000 -0.00280 2.08225 R19 4.15740 0.00945 0.00000 0.00000 0.00000 4.15740 R20 4.65717 0.01124 0.14636 0.00000 0.14872 4.80589 R21 2.55008 0.04107 0.13770 0.00000 0.13709 2.68716 R22 2.82182 0.00222 -0.01907 0.00000 -0.01969 2.80213 R23 2.08369 -0.00732 -0.02060 0.00000 -0.02060 2.06308 R24 2.79455 0.00960 0.00746 0.00000 0.00743 2.80198 R25 2.09076 -0.00571 -0.02617 0.00000 -0.02617 2.06459 R26 2.70310 -0.00924 -0.03816 0.00000 -0.03744 2.66566 R27 2.30146 -0.00238 0.00457 0.00000 0.00457 2.30603 R28 2.65855 0.00281 -0.00514 0.00000 -0.00405 2.65449 R29 2.30757 -0.00404 0.00027 0.00000 0.00027 2.30783 A1 2.12394 -0.00906 -0.05302 0.00000 -0.05100 2.07294 A2 2.01975 0.01145 0.07334 0.00000 0.07451 2.09426 A3 2.08621 0.00079 0.01110 0.00000 0.01263 2.09884 A4 2.01679 0.00486 0.02015 0.00000 0.02117 2.03796 A5 2.10240 0.00018 0.01227 0.00000 0.01159 2.11399 A6 2.15874 -0.00542 -0.03149 0.00000 -0.03201 2.12673 A7 2.20172 -0.01317 -0.09229 0.00000 -0.08730 2.11441 A8 2.27979 -0.01352 -0.14708 0.00000 -0.14463 2.13516 A9 1.70638 -0.00928 0.02507 0.00000 0.02720 1.73358 A10 1.79298 0.02663 0.16464 0.00000 0.17191 1.96490 A11 1.93654 0.01027 0.02497 0.00000 0.02512 1.96166 A12 1.90099 0.00238 -0.02774 0.00000 -0.03119 1.86980 A13 1.91919 0.00208 0.01179 0.00000 0.01315 1.93234 A14 1.84805 -0.00117 0.00846 0.00000 0.01318 1.86123 A15 1.95069 -0.00587 -0.02105 0.00000 -0.02125 1.92944 A16 1.57059 0.00246 0.01555 0.00000 0.01679 1.58738 A17 1.90639 -0.00795 0.00271 0.00000 -0.00004 1.90635 A18 2.83459 -0.00054 -0.08312 0.00000 -0.08228 2.75230 A19 1.22905 0.00924 0.09907 0.00000 0.09550 1.32455 A20 1.96233 0.00937 0.00220 0.00000 0.00325 1.96558 A21 1.75221 0.01332 0.13368 0.00000 0.13359 1.88580 A22 1.87514 0.00372 0.04569 0.00000 0.04789 1.92303 A23 2.05089 -0.01458 -0.10977 0.00000 -0.11044 1.94045 A24 1.95530 -0.00503 -0.06639 0.00000 -0.06611 1.88920 A25 1.85009 -0.00444 0.00265 0.00000 0.00679 1.85688 A26 2.08023 0.00031 -0.02931 0.00000 -0.02943 2.05080 A27 2.10428 -0.00098 -0.02428 0.00000 -0.02368 2.08059 A28 1.70489 -0.00050 0.05246 0.00000 0.05195 1.75684 A29 2.03648 0.00212 0.02308 0.00000 0.02409 2.06057 A30 1.62544 -0.00005 0.05209 0.00000 0.05145 1.67689 A31 1.71007 -0.00322 -0.03196 0.00000 -0.03150 1.67857 A32 1.88190 -0.00072 -0.03963 0.00000 -0.03891 1.84299 A33 1.83939 0.00251 -0.01001 0.00000 -0.01134 1.82806 A34 1.38154 0.00413 0.17386 0.00000 0.17464 1.55618 A35 0.83711 0.00443 -0.00226 0.00000 0.00013 0.83724 A36 1.63912 -0.00721 -0.07828 0.00000 -0.08037 1.55875 A37 2.46014 -0.00112 -0.07414 0.00000 -0.06906 2.39108 A38 1.06400 0.01762 0.23433 0.00000 0.23465 1.29865 A39 2.33921 -0.00089 -0.05190 0.00000 -0.05140 2.28781 A40 1.67821 -0.00133 -0.00368 0.00000 -0.00459 1.67362 A41 1.09301 0.00562 0.19401 0.00000 0.19397 1.28699 A42 1.86552 -0.00098 -0.01302 0.00000 -0.01132 1.85420 A43 2.21798 0.00480 -0.07645 0.00000 -0.07482 2.14317 A44 2.12883 -0.00632 0.01792 0.00000 0.01972 2.14855 A45 1.88177 -0.00008 -0.00625 0.00000 -0.00349 1.87828 A46 1.85835 0.00300 -0.09772 0.00000 -0.09574 1.76261 A47 1.30425 0.01936 0.18435 0.00000 0.18479 1.48904 A48 1.91419 -0.01192 -0.04334 0.00000 -0.04398 1.87021 A49 2.19970 0.00768 -0.02965 0.00000 -0.02876 2.17094 A50 2.11821 -0.00275 0.03580 0.00000 0.03667 2.15488 A51 1.88987 0.00191 0.02429 0.00000 0.02336 1.91323 A52 2.32460 0.00688 0.01775 0.00000 0.01895 2.34355 A53 2.06547 -0.00882 -0.04028 0.00000 -0.03907 2.02640 A54 1.88562 0.00126 0.02107 0.00000 0.02077 1.90639 A55 2.30729 0.00873 0.03651 0.00000 0.03697 2.34427 A56 2.08870 -0.00978 -0.05665 0.00000 -0.05618 2.03252 A57 1.86875 0.00987 0.01146 0.00000 0.01182 1.88057 D1 0.15805 -0.00630 -0.09415 0.00000 -0.09527 0.06277 D2 -2.87756 -0.00227 -0.10246 0.00000 -0.10116 -2.97872 D3 2.95284 0.00408 0.05588 0.00000 0.05420 3.00704 D4 -0.68264 0.01055 -0.03305 0.00000 -0.03272 -0.71536 D5 2.84269 0.00581 0.03676 0.00000 0.03754 2.88023 D6 2.81859 -0.00216 -0.19307 0.00000 -0.19450 2.62409 D7 0.39147 0.00118 0.19430 0.00000 0.19795 0.58942 D8 -2.91662 0.00294 -0.04578 0.00000 -0.05434 -2.97095 D9 -2.85992 -0.00259 0.20552 0.00000 0.20687 -2.65305 D10 -0.38495 -0.00129 -0.16353 0.00000 -0.16578 -0.55074 D11 1.64267 0.00456 -0.15624 0.00000 -0.15458 1.48809 D12 2.88596 -0.00036 0.09646 0.00000 0.08618 2.97214 D13 0.96017 0.00413 0.09396 0.00000 0.09267 1.05283 D14 -1.02759 0.00437 0.12896 0.00000 0.12671 -0.90088 D15 -0.12194 0.00571 0.04211 0.00000 0.03866 -0.08329 D16 -2.31607 0.00980 0.08562 0.00000 0.08271 -2.23337 D17 -2.18199 -0.00186 0.05699 0.00000 0.05477 -2.12722 D18 -2.63516 -0.00378 0.01180 0.00000 0.01261 -2.62255 D19 0.00366 0.00038 0.05531 0.00000 0.05437 0.05803 D20 0.06716 0.00208 -0.19472 0.00000 -0.19981 -0.13265 D21 0.61459 -0.00267 0.07439 0.00000 0.07473 0.68932 D22 -2.89611 0.00124 -0.00575 0.00000 -0.00487 -2.90098 D23 2.63548 0.01202 0.17122 0.00000 0.17311 2.80859 D24 -1.00223 -0.00659 0.07215 0.00000 0.07270 -0.92953 D25 1.05089 -0.01895 -0.02192 0.00000 -0.02315 1.02774 D26 1.09241 -0.00636 0.06584 0.00000 0.06392 1.15634 D27 0.07935 -0.00759 -0.12453 0.00000 -0.12446 -0.04511 D28 -1.93737 -0.00482 0.00993 0.00000 0.00904 -1.92833 D29 -0.50809 0.00113 -0.03260 0.00000 -0.03324 -0.54133 D30 1.95942 0.00334 -0.03253 0.00000 -0.02958 1.92984 D31 -1.27302 0.00236 0.05761 0.00000 0.05722 -1.21580 D32 2.04035 -0.01295 -0.17979 0.00000 -0.18708 1.85327 D33 -2.04665 0.00547 0.08556 0.00000 0.08738 -1.95927 D34 1.15724 0.00168 0.02764 0.00000 0.02955 1.18679 D35 -0.01510 0.00097 0.01842 0.00000 0.01926 0.00415 D36 0.03009 -0.00266 -0.00971 0.00000 -0.01157 0.01852 D37 -3.03627 -0.00269 -0.08308 0.00000 -0.08357 -3.11984 D38 -0.01052 0.00134 -0.00455 0.00000 -0.00353 -0.01405 D39 3.07797 0.00529 0.04361 0.00000 0.04600 3.12397 Item Value Threshold Converged? Maximum Force 0.045316 0.000450 NO RMS Force 0.009387 0.000300 NO Maximum Displacement 0.565043 0.001800 NO RMS Displacement 0.123903 0.001200 NO Predicted change in Energy=-8.645416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403828 -0.650404 0.096724 2 6 0 0.391265 -0.603750 1.473969 3 6 0 1.130288 0.409843 2.072741 4 6 0 1.268558 1.750663 1.426978 5 6 0 1.247719 1.666531 -0.106921 6 6 0 1.208927 0.262755 -0.603148 7 1 0 -0.055942 -1.501468 -0.429429 8 1 0 -0.100385 -1.389335 2.064420 9 1 0 1.314673 0.442161 3.158526 10 1 0 0.366222 2.360989 1.730089 11 1 0 2.196023 2.265235 1.779050 12 1 0 2.147832 2.209194 -0.496781 13 1 0 0.351339 2.207544 -0.512377 14 1 0 1.423425 0.083623 -1.669002 15 6 0 3.156763 -0.274922 1.558460 16 6 0 3.202254 -0.301310 0.137447 17 6 0 3.200681 -1.689472 2.001055 18 1 0 3.566906 0.547311 2.148039 19 6 0 3.263373 -1.725149 -0.271799 20 1 0 3.566988 0.520232 -0.483579 21 8 0 3.249409 -2.536963 0.874471 22 8 0 3.206630 -2.241858 3.089155 23 8 0 3.324208 -2.302156 -1.346425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378092 0.000000 3 C 2.357226 1.389983 0.000000 4 C 2.877926 2.512988 1.494633 0.000000 5 C 2.474230 2.896015 2.518726 1.536345 0.000000 6 C 1.404231 2.394539 2.681082 2.517704 1.489407 7 H 1.101151 2.151468 3.364685 3.972014 3.440895 8 H 2.161498 1.098861 2.179832 3.484239 3.983769 9 H 3.376088 2.187315 1.101804 2.170844 3.488081 10 H 3.426045 2.975886 2.123247 1.130745 2.152653 11 H 3.813547 3.403131 2.159751 1.117556 2.194223 12 H 3.401632 3.857724 3.297803 2.164306 1.121016 13 H 2.922607 3.442461 3.243659 2.193428 1.122759 14 H 2.167064 3.378772 3.767358 3.519672 2.230822 15 C 3.139476 2.786260 2.199997 2.772291 3.191736 16 C 2.820411 3.127206 2.923037 3.100430 2.784299 17 C 3.539566 3.057683 2.949371 3.987128 4.418187 18 H 3.955690 3.444417 2.441654 2.692655 3.422882 19 C 3.076993 3.543197 3.821663 4.352746 3.948865 20 H 3.422386 3.896222 3.533336 3.232177 2.614361 21 O 3.501618 3.502242 3.822328 4.755289 4.758073 22 O 4.398076 3.635726 3.517927 4.739112 5.415509 23 O 3.652339 4.409235 4.884559 5.323795 4.647434 6 7 8 9 10 6 C 0.000000 7 H 2.177740 0.000000 8 H 3.399943 2.496764 0.000000 9 H 3.767434 4.304614 2.560046 0.000000 10 H 3.249112 4.445257 3.793998 2.573304 0.000000 11 H 3.264836 4.912920 4.325599 2.450170 1.832959 12 H 2.163673 4.316268 4.956172 4.144615 2.855893 13 H 2.127417 3.732228 4.447636 4.185704 2.247758 14 H 1.101881 2.497516 4.293022 4.842045 4.225859 15 C 2.959004 3.972101 3.479501 2.543170 3.842472 16 C 2.200001 3.518177 3.975481 3.639042 4.203263 17 C 3.815776 4.067947 3.315288 3.072560 4.951142 18 H 3.634565 4.895494 4.148086 2.470768 3.702497 19 C 2.877899 3.330576 4.109204 4.501310 5.394215 20 H 2.375088 4.149196 4.856786 4.282984 4.305069 21 O 3.766344 3.701047 3.735525 4.223185 5.747589 22 O 4.888456 4.855202 3.565561 3.284550 5.576843 23 O 3.406704 3.592686 4.918835 5.644828 6.321355 11 12 13 14 15 11 H 0.000000 12 H 2.277032 0.000000 13 H 2.942249 1.796562 0.000000 14 H 4.152758 2.533163 2.645409 0.000000 15 C 2.724716 3.378282 4.280351 3.680968 0.000000 16 C 3.208507 2.795833 3.852835 2.564306 1.421986 17 C 4.086359 4.748397 5.442686 4.446552 1.482826 18 H 2.228617 3.430845 4.491554 4.402195 1.091736 19 C 4.611766 4.095620 4.899377 2.934151 2.337600 20 H 3.169239 2.206076 3.631564 2.488115 2.229457 21 O 4.998899 5.061602 5.729966 4.083007 2.365007 22 O 4.801207 5.813076 6.396944 5.588179 2.492861 23 O 5.648226 4.738990 5.465435 3.067404 3.546276 16 17 18 19 20 16 C 0.000000 17 C 2.323797 0.000000 18 H 2.212602 2.271327 0.000000 19 C 1.482746 2.273999 3.333441 0.000000 20 H 1.092536 3.345202 2.631757 2.275691 0.000000 21 O 2.354479 1.410605 3.351944 1.404697 3.360297 22 O 3.532467 1.220298 2.965630 3.400915 4.530279 23 O 2.494019 3.405329 4.515489 1.221252 2.961303 21 22 23 21 O 0.000000 22 O 2.234668 0.000000 23 O 2.234527 4.437548 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 1.015516 0.628705 1.477242 2 6 0 0.980614 -0.748625 1.447558 3 6 0 1.343180 -1.358379 0.252234 4 6 0 2.391859 -0.764336 -0.631685 5 6 0 2.424695 0.769568 -0.551596 6 6 0 1.333701 1.322288 0.298443 7 1 0 0.619483 1.170683 2.350140 8 1 0 0.591333 -1.325378 2.298035 9 1 0 1.199671 -2.436013 0.073119 10 1 0 3.392703 -1.129853 -0.253145 11 1 0 2.253729 -1.099072 -1.688947 12 1 0 2.368410 1.173166 -1.595923 13 1 0 3.406920 1.114545 -0.131104 14 1 0 1.125902 2.402679 0.237486 15 6 0 -0.356061 -0.732467 -0.997086 16 6 0 -0.321165 0.689065 -1.005571 17 6 0 -1.558279 -1.113067 -0.216965 18 1 0 0.041521 -1.338601 -1.813430 19 6 0 -1.491326 1.159928 -0.226117 20 1 0 0.172552 1.289584 -1.773201 21 8 0 -2.210544 0.049168 0.245170 22 8 0 -2.074523 -2.175830 0.088246 23 8 0 -1.933512 2.259434 0.068863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519055 0.8168031 0.6311394 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 418.8029759569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.341976 Diff= 0.901D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.137036 Diff=-0.135D+02 RMSDP= 0.557D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= -1.130579 Diff=-0.994D+00 RMSDP= 0.293D-02. It= 4 PL= 0.514D-02 DiagD=F ESCF= -1.313581 Diff=-0.183D+00 RMSDP= 0.609D-03. It= 5 PL= 0.229D-02 DiagD=F ESCF= -1.268239 Diff= 0.453D-01 RMSDP= 0.409D-03. It= 6 PL= 0.154D-02 DiagD=F ESCF= -1.271107 Diff=-0.287D-02 RMSDP= 0.710D-03. It= 7 PL= 0.292D-03 DiagD=F ESCF= -1.276568 Diff=-0.546D-02 RMSDP= 0.117D-03. It= 8 PL= 0.220D-03 DiagD=F ESCF= -1.273982 Diff= 0.259D-02 RMSDP= 0.883D-04. 3-point extrapolation. It= 9 PL= 0.164D-03 DiagD=F ESCF= -1.274106 Diff=-0.123D-03 RMSDP= 0.226D-03. It= 10 PL= 0.664D-03 DiagD=F ESCF= -1.274161 Diff=-0.546D-04 RMSDP= 0.103D-03. It= 11 PL= 0.196D-03 DiagD=F ESCF= -1.274052 Diff= 0.109D-03 RMSDP= 0.769D-04. It= 12 PL= 0.145D-03 DiagD=F ESCF= -1.274145 Diff=-0.932D-04 RMSDP= 0.216D-03. It= 13 PL= 0.148D-04 DiagD=F ESCF= -1.274573 Diff=-0.428D-03 RMSDP= 0.559D-05. It= 14 PL= 0.887D-05 DiagD=F ESCF= -1.274268 Diff= 0.305D-03 RMSDP= 0.444D-05. It= 15 PL= 0.741D-05 DiagD=F ESCF= -1.274269 Diff=-0.320D-06 RMSDP= 0.827D-05. It= 16 PL= 0.319D-05 DiagD=F ESCF= -1.274269 Diff=-0.714D-06 RMSDP= 0.129D-05. It= 17 PL= 0.234D-05 DiagD=F ESCF= -1.274269 Diff= 0.347D-06 RMSDP= 0.981D-06. 3-point extrapolation. It= 18 PL= 0.176D-05 DiagD=F ESCF= -1.274269 Diff=-0.150D-07 RMSDP= 0.265D-05. It= 19 PL= 0.732D-05 DiagD=F ESCF= -1.274269 Diff=-0.596D-08 RMSDP= 0.113D-05. It= 20 PL= 0.202D-05 DiagD=F ESCF= -1.274269 Diff= 0.120D-07 RMSDP= 0.846D-06. It= 21 PL= 0.149D-05 DiagD=F ESCF= -1.274269 Diff=-0.112D-07 RMSDP= 0.246D-05. It= 22 PL= 0.203D-06 DiagD=F ESCF= -1.274269 Diff=-0.544D-07 RMSDP= 0.430D-07. Energy= -0.046829443380 NIter= 23. Dipole moment= 2.331880 -0.079098 -0.764555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010167520 -0.004907735 -0.027692535 2 6 -0.001466036 0.007878364 0.017112271 3 6 0.008770187 0.009022180 0.012739479 4 6 -0.010722872 -0.007654910 -0.013538671 5 6 0.011372611 0.000279685 0.007468016 6 6 -0.010472864 -0.004401579 0.002679821 7 1 0.000672411 -0.000473971 -0.001169269 8 1 0.001673831 -0.001216221 0.001373151 9 1 -0.002071127 -0.005092945 0.001660112 10 1 0.005043879 -0.000006487 0.002905397 11 1 -0.000674664 0.001163023 0.000634733 12 1 0.000532623 -0.000471282 -0.002896915 13 1 -0.001341301 -0.000619374 0.000779075 14 1 0.000357294 0.001918725 0.000411394 15 6 -0.000429251 0.003699734 -0.023225266 16 6 -0.007585589 0.006696438 0.014696704 17 6 -0.002753152 -0.001221407 0.005591136 18 1 -0.002460408 -0.001644815 0.004595154 19 6 -0.001126192 0.001381284 -0.005732583 20 1 0.001940845 -0.003012556 -0.001913890 21 8 0.000271498 0.000393769 0.002737281 22 8 0.000223561 -0.001176919 0.000334318 23 8 0.000077196 -0.000533001 0.000451086 ------------------------------------------------------------------- Cartesian Forces: Max 0.027692535 RMS 0.006965153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022716528 RMS 0.003271154 Search for a local minimum. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1892111E-02 0.5240641E-02 0.3610456 Update second derivatives using D2CorL and points 12 14 RFO step: Lambda= 2.03863237D-03. Quartic linear search produced a step of -0.01091. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.13942823 RMS(Int)= 0.00932046 Iteration 2 RMS(Cart)= 0.01293032 RMS(Int)= 0.00291446 Iteration 3 RMS(Cart)= 0.00015591 RMS(Int)= 0.00291213 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00291213 Iteration 1 RMS(Cart)= 0.00031183 RMS(Int)= 0.00017083 Iteration 2 RMS(Cart)= 0.00012539 RMS(Int)= 0.00019029 Iteration 3 RMS(Cart)= 0.00005624 RMS(Int)= 0.00020935 Iteration 4 RMS(Cart)= 0.00002533 RMS(Int)= 0.00021943 Iteration 5 RMS(Cart)= 0.00001140 RMS(Int)= 0.00022423 Iteration 6 RMS(Cart)= 0.00000513 RMS(Int)= 0.00022643 Iteration 7 RMS(Cart)= 0.00000231 RMS(Int)= 0.00022743 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00022788 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00022809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60422 0.02272 0.00004 0.08704 0.08830 2.69252 R2 2.65361 -0.00794 0.00014 -0.05507 -0.05503 2.59859 R3 2.08087 0.00064 0.00003 -0.00612 -0.00609 2.07478 R4 5.52293 -0.00117 -0.00101 0.09930 0.09489 5.61782 R5 2.62669 0.00138 0.00038 -0.02295 -0.01758 2.60910 R6 2.07655 0.00086 0.00005 0.00259 0.00264 2.07919 R7 5.62361 -0.00149 -0.00172 0.10365 0.10080 5.72441 R8 2.82445 -0.00041 -0.00031 -0.00121 0.00209 2.82653 R9 2.08211 -0.00193 0.00010 -0.00480 -0.00268 2.07942 R10 4.15739 0.00080 0.00000 0.00000 0.00001 4.15740 R11 2.90327 -0.00264 -0.00043 -0.05432 -0.05490 2.84837 R12 2.13680 -0.00240 -0.00016 0.00553 0.00606 2.14286 R13 2.11187 0.00018 0.00009 0.00746 0.00755 2.11942 R14 5.23887 0.00026 0.00151 0.09710 0.09557 5.33444 R15 2.81457 0.00046 0.00002 -0.02062 -0.01821 2.79636 R16 2.11841 0.00121 0.00012 -0.01323 -0.01311 2.10530 R17 2.12171 0.00115 -0.00010 0.02789 0.02972 2.15143 R18 2.08225 -0.00064 -0.00001 0.00089 0.00087 2.08313 R19 4.15740 0.00191 0.00000 0.00000 0.00000 4.15740 R20 4.80589 0.00399 0.00074 0.10710 0.10638 4.91227 R21 2.68716 -0.00935 0.00072 -0.09723 -0.09684 2.59033 R22 2.80213 0.00275 -0.00009 0.01634 0.01678 2.81891 R23 2.06308 0.00032 -0.00011 0.01069 0.01059 2.07367 R24 2.80198 0.00100 0.00004 0.00000 -0.00005 2.80193 R25 2.06459 -0.00053 -0.00014 0.01225 0.01211 2.07671 R26 2.66566 -0.00126 -0.00021 0.01014 0.00952 2.67518 R27 2.30603 0.00083 0.00002 -0.00220 -0.00218 2.30385 R28 2.65449 0.00244 -0.00004 0.01094 0.01013 2.66462 R29 2.30783 -0.00014 0.00000 -0.00119 -0.00119 2.30664 A1 2.07294 -0.00387 -0.00030 -0.01732 -0.02530 2.04764 A2 2.09426 0.00348 0.00037 -0.02251 -0.01819 2.07607 A3 2.09884 0.00097 0.00004 0.03783 0.04154 2.14038 A4 2.03796 0.00125 0.00009 0.02961 0.02484 2.06280 A5 2.11399 0.00058 0.00007 -0.03824 -0.04111 2.07289 A6 2.12673 -0.00205 -0.00016 -0.00515 -0.00814 2.11858 A7 2.11441 -0.00361 -0.00054 -0.00934 -0.01257 2.10185 A8 2.13516 -0.00301 -0.00079 0.00920 0.00941 2.14457 A9 1.73358 -0.00454 0.00011 -0.15048 -0.14907 1.58451 A10 1.96490 0.00753 0.00078 0.02354 0.02343 1.98833 A11 1.96166 0.00390 0.00013 0.04194 0.03967 2.00133 A12 1.86980 0.00022 -0.00011 0.00510 0.00292 1.87272 A13 1.93234 -0.00183 0.00005 -0.02923 -0.02860 1.90374 A14 1.86123 0.00136 -0.00001 0.05154 0.05028 1.91151 A15 1.92944 -0.00101 -0.00011 -0.00503 -0.00459 1.92485 A16 1.58738 -0.00108 0.00007 -0.02146 -0.01951 1.56787 A17 1.90635 -0.00268 0.00004 -0.06448 -0.06401 1.84233 A18 2.75230 0.00056 -0.00044 -0.02145 -0.02289 2.72941 A19 1.32455 0.00190 0.00056 0.05151 0.05197 1.37653 A20 1.96558 0.00233 0.00000 0.01033 0.00679 1.97237 A21 1.88580 0.00311 0.00070 0.02044 0.02216 1.90796 A22 1.92303 -0.00284 0.00021 -0.09835 -0.09863 1.82440 A23 1.94045 -0.00147 -0.00056 0.05067 0.04767 1.98812 A24 1.88920 -0.00107 -0.00035 -0.02223 -0.01964 1.86956 A25 1.85688 -0.00026 -0.00003 0.03913 0.03521 1.89210 A26 2.05080 0.00339 -0.00015 0.10096 0.09574 2.14654 A27 2.08059 0.00090 -0.00013 0.08304 0.08111 2.16170 A28 1.75684 -0.00294 0.00028 -0.14444 -0.14793 1.60891 A29 2.06057 -0.00222 0.00011 -0.11509 -0.12064 1.93993 A30 1.67689 -0.00282 0.00028 -0.00537 0.00051 1.67741 A31 1.67857 0.00102 -0.00017 -0.00879 -0.00148 1.67710 A32 1.84299 0.00158 -0.00021 0.03711 0.03528 1.87828 A33 1.82806 -0.00290 -0.00004 -0.05165 -0.05018 1.77788 A34 1.55618 -0.00373 0.00090 -0.12334 -0.12467 1.43151 A35 0.83724 0.00148 -0.00004 -0.01214 -0.01080 0.82644 A36 1.55875 -0.00127 -0.00039 -0.02452 -0.02264 1.53611 A37 2.39108 -0.00329 -0.00044 -0.07489 -0.07778 2.31330 A38 1.29865 0.00139 0.00122 -0.01857 -0.01955 1.27910 A39 2.28781 0.00071 -0.00028 0.01866 0.01435 2.30216 A40 1.67362 -0.00407 -0.00001 -0.00905 -0.00806 1.66556 A41 1.28699 -0.00341 0.00101 -0.15358 -0.15041 1.13657 A42 1.85420 0.00262 -0.00009 0.02508 0.02383 1.87803 A43 2.14317 0.00415 -0.00042 0.05909 0.05454 2.19771 A44 2.14855 -0.00398 0.00007 -0.00333 -0.00914 2.13941 A45 1.87828 0.00402 -0.00006 0.00103 -0.00403 1.87425 A46 1.76261 -0.00459 -0.00053 -0.09591 -0.09602 1.66659 A47 1.48904 0.00370 0.00096 0.05518 0.05623 1.54527 A48 1.87021 0.00082 -0.00022 0.01301 0.01317 1.88338 A49 2.17094 0.00249 -0.00016 0.01030 0.01035 2.18129 A50 2.15488 -0.00510 0.00018 -0.01026 -0.00988 2.14500 A51 1.91323 -0.00219 0.00014 -0.02399 -0.02294 1.89029 A52 2.34355 0.00214 0.00008 0.00464 0.00426 2.34782 A53 2.02640 0.00004 -0.00022 0.01933 0.01867 2.04506 A54 1.90639 -0.00126 0.00011 -0.00912 -0.00904 1.89735 A55 2.34427 0.00142 0.00019 -0.01020 -0.01000 2.33427 A56 2.03252 -0.00016 -0.00030 0.01933 0.01905 2.05157 A57 1.88057 0.00001 0.00006 -0.00488 -0.00528 1.87530 D1 0.06277 -0.00313 -0.00048 -0.15586 -0.15601 -0.09324 D2 -2.97872 -0.00053 -0.00055 -0.00327 -0.00379 -2.98251 D3 3.00704 0.00028 0.00031 -0.16291 -0.16181 2.84523 D4 -0.71536 0.00562 -0.00018 0.23590 0.23714 -0.47822 D5 2.88023 0.00136 0.00018 0.10489 0.08947 2.96970 D6 2.62409 0.00191 -0.00099 0.25000 0.25046 2.87455 D7 0.58942 -0.00160 0.00097 -0.01612 -0.01184 0.57758 D8 -2.97095 0.00278 -0.00015 0.05735 0.05743 -2.91352 D9 -2.65305 -0.00406 0.00106 -0.17193 -0.17020 -2.82325 D10 -0.55074 0.00090 -0.00083 0.06393 0.06218 -0.48856 D11 1.48809 0.00486 -0.00083 0.15291 0.15061 1.63869 D12 2.97214 -0.00103 0.00061 -0.00066 0.00096 2.97311 D13 1.05283 0.00128 0.00050 0.11013 0.10974 1.16257 D14 -0.90088 -0.00108 0.00070 0.08858 0.09099 -0.80989 D15 -0.08329 0.00312 0.00026 0.04317 0.04028 -0.04301 D16 -2.23337 0.00123 0.00048 -0.04252 -0.04343 -2.27679 D17 -2.12722 -0.00013 0.00032 -0.01768 -0.02178 -2.14900 D18 -2.62255 -0.00187 0.00005 -0.06347 -0.06081 -2.68336 D19 0.05803 -0.00036 0.00030 0.05174 0.05364 0.11168 D20 -0.13265 0.00127 -0.00096 -0.00478 -0.00537 -0.13802 D21 0.68932 -0.00281 0.00038 -0.15591 -0.16116 0.52816 D22 -2.90098 0.00221 -0.00004 0.02524 0.01569 -2.88529 D23 2.80859 0.00180 0.00087 -0.08539 -0.08917 2.71942 D24 -0.92953 -0.00295 0.00037 -0.00614 -0.00450 -0.93403 D25 1.02774 -0.00262 -0.00010 -0.03191 -0.02933 0.99841 D26 1.15634 -0.00087 0.00036 0.06461 0.06524 1.22158 D27 -0.04511 -0.00235 -0.00065 -0.09596 -0.09770 -0.14282 D28 -1.92833 0.00078 0.00006 0.00660 0.00669 -1.92163 D29 -0.54133 -0.00056 -0.00016 -0.04380 -0.04195 -0.58328 D30 1.92984 0.00215 -0.00020 0.04822 0.04454 1.97438 D31 -1.21580 0.00056 0.00030 0.04232 0.04152 -1.17428 D32 1.85327 -0.00038 -0.00086 -0.03789 -0.03653 1.81673 D33 -1.95927 -0.00211 0.00043 0.05906 0.06259 -1.89668 D34 1.18679 -0.00091 0.00012 0.05556 0.05735 1.24415 D35 0.00415 0.00069 0.00009 0.02484 0.02383 0.02799 D36 0.01852 -0.00016 -0.00003 -0.00332 -0.00283 0.01570 D37 -3.11984 0.00109 -0.00043 0.00141 -0.00039 -3.12024 D38 -0.01405 -0.00034 -0.00003 -0.01318 -0.01238 -0.02643 D39 3.12397 -0.00129 0.00020 -0.01045 -0.00819 3.11578 Item Value Threshold Converged? Maximum Force 0.022717 0.000450 NO RMS Force 0.003292 0.000300 NO Maximum Displacement 0.790385 0.001800 NO RMS Displacement 0.146841 0.001200 NO Predicted change in Energy=-1.104329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604794 -0.750503 0.123275 2 6 0 0.530011 -0.594181 1.537516 3 6 0 1.163840 0.491612 2.108117 4 6 0 1.254359 1.789649 1.370459 5 6 0 1.248054 1.661511 -0.131365 6 6 0 1.210821 0.255674 -0.591759 7 1 0 0.362311 -1.726583 -0.317085 8 1 0 0.190369 -1.444870 2.147056 9 1 0 1.337236 0.580786 3.191088 10 1 0 0.376136 2.426765 1.700092 11 1 0 2.170152 2.341031 1.709836 12 1 0 2.091404 2.253307 -0.555286 13 1 0 0.270155 2.146211 -0.455291 14 1 0 1.467463 0.180443 -1.661168 15 6 0 3.128405 -0.315064 1.533872 16 6 0 3.202671 -0.291431 0.165348 17 6 0 3.009254 -1.741229 1.954635 18 1 0 3.479622 0.473501 2.211340 19 6 0 3.158191 -1.692461 -0.317963 20 1 0 3.623577 0.531813 -0.428612 21 8 0 3.018394 -2.549860 0.792704 22 8 0 2.918213 -2.310844 3.028677 23 8 0 3.215552 -2.205983 -1.423822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424819 0.000000 3 C 2.407277 1.380679 0.000000 4 C 2.903408 2.497045 1.495738 0.000000 5 C 2.509270 2.896359 2.528050 1.507294 0.000000 6 C 1.375112 2.391562 2.710573 2.491039 1.479772 7 H 1.097928 2.179450 3.382964 4.000929 3.506880 8 H 2.179354 1.100258 2.167747 3.492462 3.994935 9 H 3.423490 2.183223 1.100383 2.186985 3.494941 10 H 3.554388 3.029229 2.128797 1.133954 2.167969 11 H 3.811182 3.366783 2.142811 1.121550 2.168417 12 H 3.419551 3.863413 3.325306 2.150376 1.114078 13 H 2.972823 3.398316 3.179218 2.104556 1.138485 14 H 2.189771 3.422052 3.794275 3.438854 2.140560 15 C 2.923697 2.613345 2.200000 2.822865 3.196183 16 C 2.638462 3.019539 2.923070 3.095012 2.778947 17 C 3.180699 2.763396 2.900809 3.985977 4.362552 18 H 3.758037 3.208456 2.318151 2.718661 3.446669 19 C 2.757138 3.399464 3.825373 4.312822 3.864268 20 H 3.325953 3.834538 3.533683 3.229861 2.647202 21 O 3.084037 3.251381 3.797398 4.719847 4.660864 22 O 4.028391 3.297575 3.432057 4.725689 5.343678 23 O 3.365707 4.310401 4.895011 5.255412 4.527582 6 7 8 9 10 6 C 0.000000 7 H 2.173650 0.000000 8 H 3.381461 2.486145 0.000000 9 H 3.798896 4.310650 2.551194 0.000000 10 H 3.265413 4.617304 3.901775 2.560160 0.000000 11 H 3.250595 4.891030 4.294619 2.446695 1.796089 12 H 2.183413 4.345805 4.959143 4.171500 2.838831 13 H 2.116035 3.876354 4.435588 4.109172 2.176148 14 H 1.102343 2.581602 4.333034 4.870485 4.187485 15 C 2.919106 3.615204 3.206948 2.599461 3.888476 16 C 2.200000 3.218702 3.785704 3.660015 4.211096 17 C 3.702176 3.488156 2.840945 3.117084 4.936626 18 H 3.612793 4.577218 3.808341 2.358226 3.702464 19 C 2.768112 2.796088 3.865953 4.560370 5.364737 20 H 2.433981 3.968456 4.725279 4.281586 4.320659 21 O 3.613181 2.994026 3.324605 4.287130 5.707160 22 O 4.754972 4.250661 2.994712 3.299605 5.538252 23 O 3.281925 3.097688 4.741539 5.708900 6.267653 11 12 13 14 15 11 H 0.000000 12 H 2.268188 0.000000 13 H 2.887164 1.827133 0.000000 14 H 4.065166 2.430852 2.598447 0.000000 15 C 2.829144 3.469364 4.264298 3.634905 0.000000 16 C 3.222017 2.868783 3.863539 2.563157 1.370741 17 C 4.174790 4.806087 5.331285 4.375383 1.491705 18 H 2.335356 3.570586 4.495504 4.373898 1.097338 19 C 4.621391 4.094318 4.805727 2.858414 2.308117 20 H 3.155737 2.308060 3.721885 2.508283 2.194024 21 O 5.047916 5.074130 5.582418 3.985151 2.357063 22 O 4.892738 5.861730 6.246245 5.505073 2.502351 23 O 5.620321 4.680099 5.343688 2.967689 3.511570 16 17 18 19 20 16 C 0.000000 17 C 2.311033 0.000000 18 H 2.201796 2.278634 0.000000 19 C 1.482719 2.277995 3.345458 0.000000 20 H 1.098946 3.350221 2.644517 2.275132 0.000000 21 O 2.351178 1.415645 3.371346 1.410056 3.369654 22 O 3.515338 1.219146 2.955638 3.411743 4.531124 23 O 2.488200 3.416508 4.523690 1.220622 2.941506 21 22 23 21 O 0.000000 22 O 2.250942 0.000000 23 O 2.251690 4.463648 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 0.656078 0.543731 1.426909 2 6 0 0.795756 -0.869707 1.313816 3 6 0 1.392742 -1.377230 0.177021 4 6 0 2.479768 -0.615348 -0.512283 5 6 0 2.407722 0.880106 -0.338037 6 6 0 1.228677 1.315255 0.443132 7 1 0 -0.049229 0.950845 2.163283 8 1 0 0.223416 -1.514715 1.997159 9 1 0 1.355791 -2.443653 -0.091714 10 1 0 3.467881 -0.996847 -0.107385 11 1 0 2.478812 -0.880342 -1.602078 12 1 0 2.496210 1.371855 -1.333790 13 1 0 3.330824 1.141033 0.275110 14 1 0 1.057939 2.398934 0.335200 15 6 0 -0.289615 -0.677122 -1.055668 16 6 0 -0.275366 0.693419 -1.037130 17 6 0 -1.464835 -1.126932 -0.254596 18 1 0 0.193490 -1.315839 -1.805868 19 6 0 -1.446050 1.150983 -0.250624 20 1 0 0.231562 1.328248 -1.777196 21 8 0 -2.137749 0.020277 0.230327 22 8 0 -1.933117 -2.213267 0.040200 23 8 0 -1.891130 2.250183 0.038478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760659 0.8729632 0.6533968 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6858615665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.823647 Diff= 0.949D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 0.018506 Diff=-0.138D+02 RMSDP= 0.600D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= -1.071970 Diff=-0.109D+01 RMSDP= 0.349D-02. It= 4 PL= 0.390D-02 DiagD=F ESCF= -1.311767 Diff=-0.240D+00 RMSDP= 0.807D-03. It= 5 PL= 0.188D-02 DiagD=F ESCF= -1.254813 Diff= 0.570D-01 RMSDP= 0.524D-03. It= 6 PL= 0.115D-02 DiagD=F ESCF= -1.259472 Diff=-0.466D-02 RMSDP= 0.811D-03. It= 7 PL= 0.338D-03 DiagD=F ESCF= -1.266712 Diff=-0.724D-02 RMSDP= 0.137D-03. It= 8 PL= 0.282D-03 DiagD=F ESCF= -1.263473 Diff= 0.324D-02 RMSDP= 0.950D-04. 3-point extrapolation. It= 9 PL= 0.196D-03 DiagD=F ESCF= -1.263614 Diff=-0.141D-03 RMSDP= 0.223D-03. It= 10 PL= 0.770D-03 DiagD=F ESCF= -1.263693 Diff=-0.790D-04 RMSDP= 0.113D-03. It= 11 PL= 0.227D-03 DiagD=F ESCF= -1.263541 Diff= 0.152D-03 RMSDP= 0.832D-04. It= 12 PL= 0.167D-03 DiagD=F ESCF= -1.263650 Diff=-0.108D-03 RMSDP= 0.215D-03. It= 13 PL= 0.132D-04 DiagD=F ESCF= -1.264072 Diff=-0.423D-03 RMSDP= 0.297D-05. It= 14 PL= 0.129D-04 DiagD=F ESCF= -1.263767 Diff= 0.305D-03 RMSDP= 0.160D-05. It= 15 PL= 0.679D-05 DiagD=F ESCF= -1.263767 Diff=-0.416D-07 RMSDP= 0.113D-05. It= 16 PL= 0.309D-05 DiagD=F ESCF= -1.263767 Diff=-0.181D-07 RMSDP= 0.222D-06. It= 17 PL= 0.197D-05 DiagD=F ESCF= -1.263767 Diff= 0.549D-08 RMSDP= 0.144D-06. It= 18 PL= 0.128D-05 DiagD=F ESCF= -1.263767 Diff=-0.397D-09 RMSDP= 0.284D-06. It= 19 PL= 0.103D-06 DiagD=F ESCF= -1.263767 Diff=-0.957D-09 RMSDP= 0.167D-07. Energy= -0.046443505166 NIter= 20. Dipole moment= 2.180122 -0.063500 -0.833938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003300394 0.009564225 0.008503456 2 6 0.006844129 -0.001238952 -0.003153303 3 6 -0.022286545 0.007290858 -0.003303500 4 6 0.003895416 0.000058577 0.018691706 5 6 -0.018443709 0.005101230 0.008238898 6 6 -0.006704902 0.002710401 -0.017437122 7 1 -0.001943779 0.000295637 -0.002181469 8 1 -0.001260150 0.000676495 0.000740016 9 1 -0.001705965 -0.003906674 0.001377988 10 1 0.002738307 -0.003392932 -0.000826237 11 1 0.001788149 0.000639141 0.000278225 12 1 0.002234885 -0.001749814 -0.005543502 13 1 0.006531344 -0.001532766 -0.006795099 14 1 -0.002378236 -0.008538570 -0.001869248 15 6 0.016565258 0.002536992 0.022001152 16 6 0.020595897 0.007225373 -0.015302208 17 6 -0.000699031 -0.000076471 -0.001085064 18 1 -0.000001212 -0.003984969 0.001010134 19 6 -0.001004789 -0.002977337 -0.005354685 20 1 -0.003627413 -0.004303607 -0.001717374 21 8 0.001438812 0.000786366 0.003011491 22 8 0.000483397 -0.002066938 -0.001602572 23 8 0.000240530 -0.003116265 0.002318320 ------------------------------------------------------------------- Cartesian Forces: Max 0.022286545 RMS 0.007437278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024655767 RMS 0.004492645 Search for a local minimum. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2401915E-01 0.4095689E-01 0.5864495 Update second derivatives using D2CorL and points 14 15 Trust test=-3.49D-02 RLast= 7.55D-01 DXMaxT set to 1.25D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.50320. Iteration 1 RMS(Cart)= 0.07431214 RMS(Int)= 0.00236136 Iteration 2 RMS(Cart)= 0.00266681 RMS(Int)= 0.00072758 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00072757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072757 Iteration 1 RMS(Cart)= 0.00007784 RMS(Int)= 0.00004230 Iteration 2 RMS(Cart)= 0.00003086 RMS(Int)= 0.00004710 Iteration 3 RMS(Cart)= 0.00001377 RMS(Int)= 0.00005178 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00005424 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00005540 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00005593 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 -0.00355 -0.04443 0.00000 -0.04479 2.64773 R2 2.59859 -0.00177 0.02769 0.00000 0.02779 2.62637 R3 2.07478 0.00104 0.00307 0.00000 0.00307 2.07785 R4 5.61782 0.00049 -0.04775 0.00000 -0.04695 5.57088 R5 2.60910 -0.00212 0.00885 0.00000 0.00757 2.61668 R6 2.07919 0.00028 -0.00133 0.00000 -0.00133 2.07786 R7 5.72441 -0.00282 -0.05072 0.00000 -0.05043 5.67398 R8 2.82653 -0.00137 -0.00105 0.00000 -0.00192 2.82461 R9 2.07942 0.00334 0.00135 0.00000 0.00088 2.08030 R10 4.15740 0.01492 0.00000 0.00000 0.00000 4.15739 R11 2.84837 0.01503 0.02763 0.00000 0.02770 2.87608 R12 2.14286 -0.00253 -0.00305 0.00000 -0.00322 2.13964 R13 2.11942 0.00186 -0.00380 0.00000 -0.00380 2.11562 R14 5.33444 -0.00320 -0.04809 0.00000 -0.04737 5.28707 R15 2.79636 0.00631 0.00916 0.00000 0.00861 2.80498 R16 2.10530 0.00287 0.00660 0.00000 0.00660 2.11190 R17 2.15143 -0.00461 -0.01495 0.00000 -0.01541 2.13602 R18 2.08313 0.00184 -0.00044 0.00000 -0.00044 2.08269 R19 4.15740 0.01216 0.00000 0.00000 0.00000 4.15740 R20 4.91227 -0.00240 -0.05353 0.00000 -0.05321 4.85906 R21 2.59033 0.02466 0.04873 0.00000 0.04883 2.63916 R22 2.81891 0.00110 -0.00844 0.00000 -0.00857 2.81034 R23 2.07367 -0.00224 -0.00533 0.00000 -0.00533 2.06834 R24 2.80193 0.00662 0.00003 0.00000 0.00006 2.80199 R25 2.07671 -0.00369 -0.00609 0.00000 -0.00609 2.07061 R26 2.67518 -0.00245 -0.00479 0.00000 -0.00471 2.67048 R27 2.30385 -0.00048 0.00110 0.00000 0.00110 2.30495 R28 2.66462 0.00046 -0.00510 0.00000 -0.00491 2.65971 R29 2.30664 -0.00078 0.00060 0.00000 0.00060 2.30724 A1 2.04764 0.00547 0.01273 0.00000 0.01471 2.06235 A2 2.07607 -0.00106 0.00915 0.00000 0.00812 2.08419 A3 2.14038 -0.00443 -0.02090 0.00000 -0.02185 2.11852 A4 2.06280 0.00186 -0.01250 0.00000 -0.01136 2.05144 A5 2.07289 0.00002 0.02068 0.00000 0.02146 2.09435 A6 2.11858 -0.00095 0.00410 0.00000 0.00486 2.12344 A7 2.10185 0.00206 0.00632 0.00000 0.00703 2.10888 A8 2.14457 -0.00300 -0.00474 0.00000 -0.00501 2.13957 A9 1.58451 0.00287 0.07501 0.00000 0.07474 1.65925 A10 1.98833 0.00108 -0.01179 0.00000 -0.01158 1.97675 A11 2.00133 -0.00447 -0.01996 0.00000 -0.01939 1.98194 A12 1.87272 0.00025 -0.00147 0.00000 -0.00097 1.87175 A13 1.90374 0.00246 0.01439 0.00000 0.01426 1.91800 A14 1.91151 -0.00094 -0.02530 0.00000 -0.02500 1.88651 A15 1.92485 0.00161 0.00231 0.00000 0.00218 1.92704 A16 1.56787 -0.00030 0.00982 0.00000 0.00936 1.57723 A17 1.84233 0.00153 0.03221 0.00000 0.03211 1.87444 A18 2.72941 0.00072 0.01152 0.00000 0.01176 2.74117 A19 1.37653 -0.00137 -0.02615 0.00000 -0.02614 1.35039 A20 1.97237 0.00217 -0.00342 0.00000 -0.00255 1.96982 A21 1.90796 0.00337 -0.01115 0.00000 -0.01147 1.89649 A22 1.82440 0.01327 0.04963 0.00000 0.04977 1.87417 A23 1.98812 -0.00795 -0.02399 0.00000 -0.02340 1.96472 A24 1.86956 -0.00271 0.00988 0.00000 0.00921 1.87877 A25 1.89210 -0.00693 -0.01772 0.00000 -0.01677 1.87533 A26 2.14654 -0.00678 -0.04817 0.00000 -0.04702 2.09952 A27 2.16170 -0.00587 -0.04082 0.00000 -0.04051 2.12119 A28 1.60891 0.00380 0.07444 0.00000 0.07544 1.68435 A29 1.93993 0.01209 0.06071 0.00000 0.06233 2.00226 A30 1.67741 -0.00291 -0.00026 0.00000 -0.00163 1.67577 A31 1.67710 0.00040 0.00074 0.00000 -0.00110 1.67599 A32 1.87828 -0.00184 -0.01775 0.00000 -0.01735 1.86092 A33 1.77788 0.00141 0.02525 0.00000 0.02489 1.80277 A34 1.43151 0.00142 0.06273 0.00000 0.06331 1.49483 A35 0.82644 0.00109 0.00543 0.00000 0.00511 0.83155 A36 1.53611 0.00109 0.01139 0.00000 0.01085 1.54695 A37 2.31330 0.00207 0.03914 0.00000 0.03979 2.35309 A38 1.27910 0.00048 0.00984 0.00000 0.01041 1.28952 A39 2.30216 -0.00004 -0.00722 0.00000 -0.00622 2.29594 A40 1.66556 -0.00053 0.00405 0.00000 0.00381 1.66937 A41 1.13657 0.00116 0.07569 0.00000 0.07522 1.21179 A42 1.87803 -0.00324 -0.01199 0.00000 -0.01170 1.86633 A43 2.19771 0.00510 -0.02744 0.00000 -0.02641 2.17130 A44 2.13941 -0.00216 0.00460 0.00000 0.00608 2.14549 A45 1.87425 -0.00144 0.00203 0.00000 0.00328 1.87752 A46 1.66659 0.00288 0.04832 0.00000 0.04826 1.71484 A47 1.54527 -0.00383 -0.02830 0.00000 -0.02832 1.51695 A48 1.88338 -0.00440 -0.00663 0.00000 -0.00675 1.87663 A49 2.18129 0.00665 -0.00521 0.00000 -0.00525 2.17604 A50 2.14500 -0.00115 0.00497 0.00000 0.00493 2.14993 A51 1.89029 0.00252 0.01154 0.00000 0.01133 1.90161 A52 2.34782 0.00168 -0.00214 0.00000 -0.00204 2.34578 A53 2.04506 -0.00420 -0.00939 0.00000 -0.00929 2.03578 A54 1.89735 -0.00006 0.00455 0.00000 0.00457 1.90192 A55 2.33427 0.00437 0.00503 0.00000 0.00502 2.33929 A56 2.05157 -0.00431 -0.00958 0.00000 -0.00960 2.04197 A57 1.87530 0.00519 0.00265 0.00000 0.00276 1.87806 D1 -0.09324 0.00389 0.07851 0.00000 0.07851 -0.01473 D2 -2.98251 0.00004 0.00191 0.00000 0.00190 -2.98061 D3 2.84523 0.00327 0.08142 0.00000 0.08116 2.92639 D4 -0.47822 -0.00154 -0.11933 0.00000 -0.11989 -0.59811 D5 2.96970 -0.00119 -0.04502 0.00000 -0.04110 2.92860 D6 2.87455 -0.00138 -0.12603 0.00000 -0.12646 2.74809 D7 0.57758 -0.00139 0.00596 0.00000 0.00509 0.58268 D8 -2.91352 -0.00067 -0.02890 0.00000 -0.02900 -2.94253 D9 -2.82325 0.00273 0.08564 0.00000 0.08552 -2.73774 D10 -0.48856 0.00200 -0.03129 0.00000 -0.03107 -0.51962 D11 1.63869 -0.00194 -0.07579 0.00000 -0.07544 1.56325 D12 2.97311 0.00215 -0.00048 0.00000 -0.00077 2.97234 D13 1.16257 -0.00458 -0.05522 0.00000 -0.05505 1.10752 D14 -0.80989 -0.00093 -0.04579 0.00000 -0.04626 -0.85615 D15 -0.04301 -0.00176 -0.02027 0.00000 -0.01951 -0.06252 D16 -2.27679 0.00443 0.02185 0.00000 0.02223 -2.25457 D17 -2.14900 0.00168 0.01096 0.00000 0.01205 -2.13694 D18 -2.68336 0.00569 0.03060 0.00000 0.02998 -2.65338 D19 0.11168 -0.00040 -0.02699 0.00000 -0.02743 0.08424 D20 -0.13802 0.00294 0.00270 0.00000 0.00260 -0.13542 D21 0.52816 -0.00033 0.08109 0.00000 0.08264 0.61080 D22 -2.88529 -0.00304 -0.00790 0.00000 -0.00575 -2.89103 D23 2.71942 -0.00051 0.04487 0.00000 0.04610 2.76552 D24 -0.93403 0.00486 0.00227 0.00000 0.00207 -0.93196 D25 0.99841 0.00090 0.01476 0.00000 0.01414 1.01255 D26 1.22158 -0.00176 -0.03283 0.00000 -0.03293 1.18865 D27 -0.14282 0.00113 0.04916 0.00000 0.04946 -0.09335 D28 -1.92163 0.00018 -0.00337 0.00000 -0.00338 -1.92501 D29 -0.58328 -0.00137 0.02111 0.00000 0.02061 -0.56267 D30 1.97438 -0.00141 -0.02241 0.00000 -0.02158 1.95279 D31 -1.17428 -0.00175 -0.02089 0.00000 -0.02062 -1.19491 D32 1.81673 0.00064 0.01838 0.00000 0.01787 1.83460 D33 -1.89668 0.00103 -0.03149 0.00000 -0.03230 -1.92899 D34 1.24415 0.00150 -0.02886 0.00000 -0.02929 1.21486 D35 0.02799 -0.00040 -0.01199 0.00000 -0.01174 0.01625 D36 0.01570 -0.00135 0.00142 0.00000 0.00132 0.01701 D37 -3.12024 -0.00109 0.00020 0.00000 0.00053 -3.11970 D38 -0.02643 0.00099 0.00623 0.00000 0.00602 -0.02040 D39 3.11578 0.00060 0.00412 0.00000 0.00359 3.11937 Item Value Threshold Converged? Maximum Force 0.024656 0.000450 NO RMS Force 0.004183 0.000300 NO Maximum Displacement 0.408062 0.001800 NO RMS Displacement 0.074245 0.001200 NO Predicted change in Energy=-3.860884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501033 -0.702063 0.109712 2 6 0 0.459716 -0.598725 1.506404 3 6 0 1.146574 0.451776 2.091237 4 6 0 1.261836 1.771513 1.398993 5 6 0 1.249238 1.665185 -0.119190 6 6 0 1.209825 0.260973 -0.598643 7 1 0 0.146374 -1.623425 -0.374354 8 1 0 0.040698 -1.419502 2.106213 9 1 0 1.325271 0.512684 3.175776 10 1 0 0.371335 2.395249 1.715134 11 1 0 2.183564 2.304200 1.745453 12 1 0 2.122559 2.232528 -0.524645 13 1 0 0.311541 2.178896 -0.485898 14 1 0 1.447864 0.131861 -1.666967 15 6 0 3.143215 -0.294026 1.546082 16 6 0 3.202278 -0.294495 0.150749 17 6 0 3.106691 -1.716461 1.978540 18 1 0 3.525830 0.511221 2.181027 19 6 0 3.210831 -1.708549 -0.295256 20 1 0 3.595104 0.528351 -0.456883 21 8 0 3.135271 -2.545029 0.834134 22 8 0 3.065065 -2.278867 3.060065 23 8 0 3.269272 -2.254002 -1.386016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401120 0.000000 3 C 2.382124 1.384687 0.000000 4 C 2.891306 2.504589 1.494722 0.000000 5 C 2.493205 2.896755 2.523666 1.521954 0.000000 6 C 1.389818 2.394362 2.697381 2.504992 1.484331 7 H 1.099550 2.164589 3.374315 3.989313 3.477984 8 H 2.170863 1.099555 2.173676 3.489114 3.991025 9 H 3.399372 2.184312 1.100848 2.178447 3.491538 10 H 3.491066 3.002542 2.125919 1.132247 2.160660 11 H 3.813683 3.384638 2.150904 1.119540 2.181330 12 H 3.412269 3.860855 3.311565 2.157258 1.117569 13 H 2.947980 3.421463 3.212764 2.149846 1.130332 14 H 2.179107 3.403010 3.783810 3.481835 2.187726 15 C 3.034927 2.701033 2.199998 2.797798 3.193554 16 C 2.732128 3.074412 2.923754 3.097066 2.779852 17 C 3.363180 2.911825 2.925066 3.988148 4.391598 18 H 3.861581 3.329888 2.381692 2.706581 3.435914 19 C 2.918907 3.470781 3.824070 4.333577 3.906523 20 H 3.377607 3.867229 3.534697 3.230150 2.628596 21 O 3.295531 3.376187 3.809996 4.739342 4.710823 22 O 4.214873 3.467648 3.475003 4.734593 5.381490 23 O 3.508399 4.358858 4.890642 5.290638 4.587528 6 7 8 9 10 6 C 0.000000 7 H 2.175360 0.000000 8 H 3.392212 2.491178 0.000000 9 H 3.784564 4.307689 2.554884 0.000000 10 H 3.257570 4.535009 3.848972 2.566616 0.000000 11 H 3.258486 4.906115 4.311378 2.447860 1.814768 12 H 2.173841 4.335466 4.959121 4.157721 2.847784 13 H 2.120862 3.807541 4.443070 4.148707 2.212448 14 H 1.102111 2.538848 4.315522 4.859240 4.209566 15 C 2.940385 3.799530 3.347544 2.571304 3.865759 16 C 2.200001 3.373476 3.883951 3.650409 4.206692 17 C 3.761677 3.782624 3.082985 3.094498 4.945473 18 H 3.626716 4.744197 3.984901 2.414951 3.703708 19 C 2.824019 3.066659 3.987524 4.531807 5.380108 20 H 2.404401 4.065795 4.795560 4.283526 4.312268 21 O 3.692403 3.353103 3.530068 4.255467 5.729035 22 O 4.824816 4.554513 3.285595 3.291357 5.559890 23 O 3.344605 3.342690 4.828638 5.678348 6.295292 11 12 13 14 15 11 H 0.000000 12 H 2.272048 0.000000 13 H 2.915321 1.812226 0.000000 14 H 4.111559 2.484535 2.622310 0.000000 15 C 2.776952 3.422444 4.273484 3.657769 0.000000 16 C 3.214666 2.829804 3.857375 2.561998 1.396583 17 C 4.131853 4.777966 5.390745 4.411090 1.487169 18 H 2.281705 3.500389 4.497253 4.389636 1.094519 19 C 4.617567 4.095002 4.853293 2.894261 2.322923 20 H 3.161704 2.253264 3.675178 2.496427 2.211872 21 O 5.025065 5.069213 5.659630 4.033434 2.360921 22 O 4.848686 5.838762 6.326721 5.547231 2.497567 23 O 5.635785 4.710187 5.404533 3.014764 3.529107 16 17 18 19 20 16 C 0.000000 17 C 2.317746 0.000000 18 H 2.208142 2.275795 0.000000 19 C 1.482748 2.276193 3.340446 0.000000 20 H 1.095720 3.347986 2.638875 2.275414 0.000000 21 O 2.352958 1.413155 3.362636 1.407455 3.365091 22 O 3.524299 1.219725 2.961352 3.406565 4.531041 23 O 2.491145 3.411102 4.520628 1.220939 2.951431 21 22 23 21 O 0.000000 22 O 2.242886 0.000000 23 O 2.243150 4.450837 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 0.833096 0.586503 1.463432 2 6 0 0.884892 -0.811489 1.385509 3 6 0 1.367292 -1.369950 0.213856 4 6 0 2.438764 -0.688830 -0.574951 5 6 0 2.418789 0.827468 -0.445385 6 6 0 1.283306 1.321416 0.373108 7 1 0 0.273964 1.061373 2.282505 8 1 0 0.400618 -1.423567 2.160015 9 1 0 1.276590 -2.443443 -0.012531 10 1 0 3.433105 -1.062129 -0.182627 11 1 0 2.369228 -0.989696 -1.651062 12 1 0 2.435474 1.274131 -1.469677 13 1 0 3.374632 1.134618 0.073917 14 1 0 1.089376 2.402927 0.287239 15 6 0 -0.321977 -0.704500 -1.028534 16 6 0 -0.297292 0.691848 -1.021653 17 6 0 -1.511700 -1.120569 -0.239157 18 1 0 0.118459 -1.326985 -1.813710 19 6 0 -1.468501 1.155214 -0.239282 20 1 0 0.203291 1.310242 -1.775051 21 8 0 -2.174586 0.033873 0.235030 22 8 0 -2.004643 -2.195636 0.059120 23 8 0 -1.912615 2.254246 0.053266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621632 0.8440385 0.6423897 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.5445242417 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= 12.807326 Diff= 0.847D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -0.323553 Diff=-0.131D+02 RMSDP= 0.534D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= -1.254721 Diff=-0.931D+00 RMSDP= 0.264D-02. It= 4 PL= 0.321D-02 DiagD=F ESCF= -1.412321 Diff=-0.158D+00 RMSDP= 0.387D-03. It= 5 PL= 0.140D-02 DiagD=F ESCF= -1.368942 Diff= 0.434D-01 RMSDP= 0.205D-03. It= 6 PL= 0.628D-03 DiagD=F ESCF= -1.369800 Diff=-0.858D-03 RMSDP= 0.240D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= -1.370553 Diff=-0.753D-03 RMSDP= 0.490D-04. It= 8 PL= 0.104D-03 DiagD=F ESCF= -1.370272 Diff= 0.280D-03 RMSDP= 0.361D-04. 3-point extrapolation. It= 9 PL= 0.783D-04 DiagD=F ESCF= -1.370293 Diff=-0.205D-04 RMSDP= 0.905D-04. It= 10 PL= 0.316D-03 DiagD=F ESCF= -1.370303 Diff=-0.951D-05 RMSDP= 0.424D-04. It= 11 PL= 0.909D-04 DiagD=F ESCF= -1.370284 Diff= 0.187D-04 RMSDP= 0.312D-04. It= 12 PL= 0.677D-04 DiagD=F ESCF= -1.370299 Diff=-0.153D-04 RMSDP= 0.850D-04. It= 13 PL= 0.797D-05 DiagD=F ESCF= -1.370365 Diff=-0.660D-04 RMSDP= 0.154D-05. It= 14 PL= 0.541D-05 DiagD=F ESCF= -1.370318 Diff= 0.473D-04 RMSDP= 0.118D-05. It= 15 PL= 0.372D-05 DiagD=F ESCF= -1.370318 Diff=-0.238D-07 RMSDP= 0.214D-05. It= 16 PL= 0.877D-06 DiagD=F ESCF= -1.370318 Diff=-0.490D-07 RMSDP= 0.259D-06. It= 17 PL= 0.786D-06 DiagD=F ESCF= -1.370318 Diff= 0.268D-07 RMSDP= 0.188D-06. It= 18 PL= 0.519D-06 DiagD=F ESCF= -1.370318 Diff=-0.573D-09 RMSDP= 0.452D-06. It= 19 PL= 0.951D-07 DiagD=F ESCF= -1.370318 Diff=-0.194D-08 RMSDP= 0.263D-07. Energy= -0.050359240171 NIter= 20. Dipole moment= 2.244667 -0.070708 -0.797885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005241247 0.002872169 -0.009373178 2 6 0.002316462 0.003575058 0.005989118 3 6 -0.007469456 0.007962467 0.004275595 4 6 -0.003272250 -0.004078129 0.001892116 5 6 -0.003412917 0.002939795 0.007973757 6 6 -0.009210542 -0.002202274 -0.006297907 7 1 -0.000491720 0.000103425 -0.001624787 8 1 0.000470409 -0.000200486 0.000949641 9 1 -0.001716140 -0.004489058 0.001670130 10 1 0.003920429 -0.001700699 0.000978542 11 1 0.000538846 0.000900594 0.000437239 12 1 0.001306814 -0.001167155 -0.004252351 13 1 0.002741674 -0.001127160 -0.002730969 14 1 -0.001266181 -0.003061036 -0.000376334 15 6 0.008537831 0.003616096 -0.002837186 16 6 0.006066887 0.006410508 0.001974794 17 6 -0.001965702 -0.000540131 0.002124290 18 1 -0.001571216 -0.002856389 0.002743313 19 6 -0.001131100 -0.000709116 -0.005315599 20 1 -0.000989828 -0.003696928 -0.001763712 21 8 0.000821067 0.000731566 0.002807732 22 8 0.000338359 -0.001549190 -0.000775693 23 8 0.000197027 -0.001733930 0.001531447 ------------------------------------------------------------------- Cartesian Forces: Max 0.009373178 RMS 0.003663788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008881806 RMS 0.002320773 Search for a local minimum. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 3 1 0.4319835E-03 0.1324983E-02 0.3260294 2 1 -0.7984050E-03 0.2573269E-02 0.3102687 Update second derivatives using D2CorL and points 15 14 16 RFO step: Lambda= 8.41204495D-04. Quartic linear search produced a step of -0.00184. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.06259880 RMS(Int)= 0.00198342 Iteration 2 RMS(Cart)= 0.00199848 RMS(Int)= 0.00086440 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00086440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086440 Iteration 1 RMS(Cart)= 0.00018872 RMS(Int)= 0.00011605 Iteration 2 RMS(Cart)= 0.00008490 RMS(Int)= 0.00012963 Iteration 3 RMS(Cart)= 0.00003832 RMS(Int)= 0.00014316 Iteration 4 RMS(Cart)= 0.00001730 RMS(Int)= 0.00015036 Iteration 5 RMS(Cart)= 0.00000782 RMS(Int)= 0.00015380 Iteration 6 RMS(Cart)= 0.00000353 RMS(Int)= 0.00015539 Iteration 7 RMS(Cart)= 0.00000159 RMS(Int)= 0.00015611 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00015644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64773 0.00868 -0.00008 0.01177 0.01207 2.65980 R2 2.62637 -0.00627 0.00005 -0.02631 -0.02595 2.60042 R3 2.07785 0.00079 0.00001 0.00055 0.00056 2.07840 R4 5.57088 -0.00044 -0.00009 0.04266 0.04238 5.61326 R5 2.61668 -0.00060 0.00002 0.00086 0.00137 2.61804 R6 2.07786 0.00049 0.00000 0.00009 0.00009 2.07794 R7 5.67398 -0.00216 -0.00009 0.03770 0.03721 5.71120 R8 2.82461 -0.00088 0.00000 -0.01346 -0.01247 2.81214 R9 2.08030 0.00078 0.00000 0.01221 0.01257 2.09287 R10 4.15739 0.00888 0.00000 0.00000 0.00000 4.15739 R11 2.87608 0.00525 0.00005 -0.01231 -0.01207 2.86401 R12 2.13964 -0.00247 -0.00001 -0.00366 -0.00343 2.13621 R13 2.11562 0.00101 -0.00001 0.00492 0.00491 2.12054 R14 5.28707 -0.00147 -0.00009 -0.09717 -0.09797 5.18910 R15 2.80498 0.00331 0.00002 0.01541 0.01612 2.82110 R16 2.11190 0.00197 0.00001 0.00429 0.00430 2.11620 R17 2.13602 -0.00165 -0.00003 -0.00128 -0.00120 2.13481 R18 2.08269 0.00045 0.00000 -0.00011 -0.00011 2.08257 R19 4.15740 0.00724 0.00000 0.00000 0.00000 4.15740 R20 4.85906 0.00085 -0.00010 0.00067 0.00266 4.86172 R21 2.63916 0.00532 0.00009 -0.01416 -0.01469 2.62447 R22 2.81034 0.00180 -0.00002 0.00614 0.00611 2.81645 R23 2.06834 -0.00106 -0.00001 -0.00703 -0.00704 2.06130 R24 2.80199 0.00356 0.00000 0.00221 0.00220 2.80419 R25 2.07061 -0.00215 -0.00001 0.00189 0.00187 2.07249 R26 2.67048 -0.00208 -0.00001 -0.00497 -0.00496 2.66552 R27 2.30495 0.00001 0.00000 -0.00021 -0.00021 2.30474 R28 2.65971 0.00111 -0.00001 -0.00263 -0.00260 2.65711 R29 2.30724 -0.00058 0.00000 -0.00080 -0.00080 2.30644 A1 2.06235 0.00060 0.00002 -0.00691 -0.00692 2.05543 A2 2.08419 0.00136 0.00002 -0.00149 -0.00153 2.08267 A3 2.11852 -0.00166 -0.00004 0.00697 0.00692 2.12545 A4 2.05144 0.00149 -0.00002 0.01400 0.01391 2.06535 A5 2.09435 0.00020 0.00004 -0.01187 -0.01188 2.08247 A6 2.12344 -0.00161 0.00001 -0.00586 -0.00592 2.11752 A7 2.10888 -0.00083 0.00001 0.00070 0.00071 2.10958 A8 2.13957 -0.00297 -0.00001 -0.04591 -0.04535 2.09421 A9 1.65925 -0.00124 0.00014 0.02351 0.02177 1.68102 A10 1.97675 0.00433 -0.00002 0.05146 0.05159 2.02834 A11 1.98194 -0.00051 -0.00004 -0.00520 -0.00552 1.97642 A12 1.87175 0.00017 0.00000 0.02127 0.02112 1.89287 A13 1.91800 0.00035 0.00003 -0.01008 -0.01014 1.90787 A14 1.88651 0.00020 -0.00005 0.00073 -0.00045 1.88606 A15 1.92704 0.00029 0.00000 0.00382 0.00424 1.93128 A16 1.57723 -0.00073 0.00002 -0.00968 -0.01102 1.56621 A17 1.87444 -0.00051 0.00006 -0.01021 -0.00888 1.86556 A18 2.74117 0.00060 0.00002 0.03863 0.03806 2.77924 A19 1.35039 0.00033 -0.00005 -0.03735 -0.03620 1.31419 A20 1.96982 0.00213 -0.00001 0.01659 0.01660 1.98642 A21 1.89649 0.00333 -0.00002 0.01364 0.01355 1.91004 A22 1.87417 0.00488 0.00009 0.01401 0.01398 1.88815 A23 1.96472 -0.00481 -0.00004 -0.02514 -0.02551 1.93921 A24 1.87877 -0.00165 0.00002 -0.00270 -0.00261 1.87616 A25 1.87533 -0.00380 -0.00003 -0.01655 -0.01688 1.85845 A26 2.09952 -0.00123 -0.00009 0.00455 0.00413 2.10365 A27 2.12119 -0.00242 -0.00007 0.00244 0.00233 2.12352 A28 1.68435 -0.00021 0.00013 -0.01181 -0.01224 1.67211 A29 2.00226 0.00425 0.00011 0.00246 0.00250 2.00476 A30 1.67577 -0.00252 0.00000 -0.01690 -0.01656 1.65921 A31 1.67599 0.00112 0.00000 0.00309 0.00361 1.67960 A32 1.86092 -0.00010 -0.00003 0.00407 0.00337 1.86429 A33 1.80277 -0.00090 0.00005 -0.02998 -0.02935 1.77342 A34 1.49483 -0.00141 0.00011 -0.01209 -0.01290 1.48192 A35 0.83155 0.00129 0.00001 0.02436 0.02437 0.85592 A36 1.54695 0.00005 0.00002 0.04006 0.04085 1.58781 A37 2.35309 -0.00092 0.00007 -0.01001 -0.01132 2.34177 A38 1.28952 0.00076 0.00002 -0.05554 -0.05608 1.23344 A39 2.29594 0.00030 -0.00001 0.01665 0.01021 2.30615 A40 1.66937 -0.00249 0.00001 -0.07630 -0.07500 1.59437 A41 1.21179 -0.00122 0.00014 0.02981 0.03138 1.24317 A42 1.86633 -0.00020 -0.00002 -0.01190 -0.01183 1.85449 A43 2.17130 0.00449 -0.00005 0.01921 0.01930 2.19060 A44 2.14549 -0.00315 0.00001 0.01173 0.01105 2.15654 A45 1.87752 0.00130 0.00000 0.01045 0.00796 1.88549 A46 1.71484 -0.00124 0.00009 0.02846 0.02890 1.74374 A47 1.51695 -0.00034 -0.00005 -0.03543 -0.03535 1.48161 A48 1.87663 -0.00139 -0.00001 0.01281 0.01288 1.88951 A49 2.17604 0.00453 -0.00001 0.00932 0.00961 2.18566 A50 2.14993 -0.00313 0.00001 -0.02299 -0.02268 2.12724 A51 1.90161 0.00019 0.00002 0.00765 0.00754 1.90915 A52 2.34578 0.00190 0.00000 -0.00502 -0.00498 2.34080 A53 2.03578 -0.00209 -0.00002 -0.00267 -0.00265 2.03313 A54 1.90192 -0.00076 0.00001 -0.00626 -0.00634 1.89558 A55 2.33929 0.00295 0.00001 0.00626 0.00629 2.34558 A56 2.04197 -0.00219 -0.00002 -0.00002 -0.00001 2.04196 A57 1.87806 0.00218 0.00000 -0.00215 -0.00223 1.87583 D1 -0.01473 0.00033 0.00014 -0.00336 -0.00304 -0.01777 D2 -2.98061 -0.00003 0.00000 0.02042 0.02032 -2.96029 D3 2.92639 0.00174 0.00015 -0.01035 -0.01034 2.91605 D4 -0.59811 0.00219 -0.00022 0.03333 0.03260 -0.56552 D5 2.92860 -0.00056 -0.00009 0.00375 0.00335 2.93195 D6 2.74809 0.00039 -0.00023 0.04153 0.04116 2.78925 D7 0.58268 -0.00135 0.00001 -0.01216 -0.01244 0.57024 D8 -2.94253 0.00126 -0.00005 0.01875 0.02065 -2.92188 D9 -2.73774 -0.00079 0.00016 -0.03695 -0.03687 -2.77461 D10 -0.51962 0.00166 -0.00006 0.00969 0.01002 -0.50961 D11 1.56325 0.00171 -0.00014 0.02183 0.02043 1.58368 D12 2.97234 0.00066 0.00000 0.00052 -0.00245 2.96989 D13 1.10752 -0.00149 -0.00010 -0.10115 -0.10080 1.00673 D14 -0.85615 -0.00085 -0.00008 -0.07686 -0.07685 -0.93299 D15 -0.06252 0.00055 -0.00004 0.01697 0.01641 -0.04611 D16 -2.25457 0.00276 0.00004 0.02741 0.02727 -2.22729 D17 -2.13694 0.00052 0.00002 -0.00696 -0.00633 -2.14327 D18 -2.65338 0.00206 0.00006 0.03388 0.03321 -2.62017 D19 0.08424 -0.00012 -0.00005 -0.07179 -0.07086 0.01338 D20 -0.13542 0.00191 0.00001 0.12500 0.12650 -0.00891 D21 0.61080 -0.00189 0.00014 -0.03219 -0.03173 0.57906 D22 -2.89103 -0.00063 -0.00002 -0.00457 -0.00443 -2.89547 D23 2.76552 0.00045 0.00008 -0.02072 -0.02094 2.74458 D24 -0.93196 0.00063 0.00000 -0.08816 -0.08805 -1.02001 D25 1.01255 -0.00101 0.00003 -0.06003 -0.05963 0.95292 D26 1.18865 -0.00116 -0.00006 -0.08914 -0.08911 1.09954 D27 -0.09335 -0.00087 0.00009 0.09367 0.09370 0.00035 D28 -1.92501 0.00057 -0.00001 0.05203 0.05199 -1.87302 D29 -0.56267 -0.00098 0.00004 0.05396 0.05551 -0.50717 D30 1.95279 0.00026 -0.00004 -0.02384 -0.02405 1.92874 D31 -1.19491 -0.00059 -0.00004 -0.03387 -0.03392 -1.22882 D32 1.83460 0.00014 0.00003 0.03097 0.03084 1.86545 D33 -1.92899 -0.00040 -0.00006 -0.04020 -0.03923 -1.96821 D34 1.21486 0.00033 -0.00005 -0.02930 -0.02882 1.18604 D35 0.01625 0.00013 -0.00002 -0.01399 -0.01464 0.00160 D36 0.01701 -0.00071 0.00000 0.00232 0.00241 0.01943 D37 -3.11970 -0.00005 0.00000 0.01035 0.01034 -3.10936 D38 -0.02040 0.00036 0.00001 0.00704 0.00727 -0.01314 D39 3.11937 -0.00022 0.00001 -0.00174 -0.00107 3.11830 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.219134 0.001800 NO RMS Displacement 0.062905 0.001200 NO Predicted change in Energy=-2.120436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491428 -0.689783 0.057682 2 6 0 0.448124 -0.611714 1.462353 3 6 0 1.129831 0.421306 2.084853 4 6 0 1.264998 1.750741 1.429996 5 6 0 1.265837 1.674473 -0.083651 6 6 0 1.194274 0.281993 -0.617053 7 1 0 0.145240 -1.606453 -0.441845 8 1 0 0.045489 -1.458680 2.036510 9 1 0 1.291922 0.396723 3.180149 10 1 0 0.393338 2.396500 1.747931 11 1 0 2.196406 2.254427 1.801446 12 1 0 2.162037 2.213941 -0.483467 13 1 0 0.359967 2.231289 -0.465182 14 1 0 1.436450 0.182842 -1.687583 15 6 0 3.148586 -0.245364 1.519018 16 6 0 3.174717 -0.315056 0.132202 17 6 0 3.147377 -1.653432 2.007531 18 1 0 3.490074 0.600244 2.117485 19 6 0 3.176014 -1.745785 -0.261522 20 1 0 3.554553 0.469298 -0.533599 21 8 0 3.148253 -2.531898 0.903947 22 8 0 3.159845 -2.168605 3.112928 23 8 0 3.206223 -2.337713 -1.328464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407505 0.000000 3 C 2.398228 1.385410 0.000000 4 C 2.904792 2.499905 1.488122 0.000000 5 C 2.491865 2.878443 2.508254 1.515568 0.000000 6 C 1.376085 2.383145 2.706262 2.520443 1.492863 7 H 1.099844 2.169612 3.386064 4.003548 3.485472 8 H 2.169290 1.099600 2.170825 3.486465 3.975044 9 H 3.401630 2.163276 1.107498 2.212945 3.505099 10 H 3.520185 3.022235 2.134791 1.130433 2.153433 11 H 3.823093 3.374350 2.139682 1.122139 2.180802 12 H 3.393433 3.835106 3.297765 2.163463 1.119845 13 H 2.970409 3.435961 3.220467 2.154462 1.129695 14 H 2.168062 3.395616 3.792382 3.493853 2.196968 15 C 3.064881 2.725787 2.199997 2.745955 3.130345 16 C 2.710353 3.048215 2.921752 3.098196 2.765617 17 C 3.432870 2.944207 2.894996 3.932593 4.357543 18 H 3.859901 3.339386 2.367241 2.597547 3.308504 19 C 2.902419 3.420416 3.793233 4.328846 3.921552 20 H 3.328036 3.847377 3.569016 3.277174 2.625475 21 O 3.341897 3.360003 3.766959 4.707906 4.713002 22 O 4.317626 3.535779 3.447540 4.667332 5.345524 23 O 3.465139 4.286589 4.855340 5.300276 4.627342 6 7 8 9 10 6 C 0.000000 7 H 2.167348 0.000000 8 H 3.375061 2.484759 0.000000 9 H 3.800190 4.294931 2.510782 0.000000 10 H 3.271970 4.569497 3.881583 2.618742 0.000000 11 H 3.277789 4.913861 4.297541 2.483945 1.809449 12 H 2.164909 4.320256 4.931348 4.181084 2.853202 13 H 2.125768 3.843815 4.469141 4.186002 2.219522 14 H 1.102051 2.533903 4.300957 4.874572 4.217952 15 C 2.942828 3.836356 3.371815 2.572710 3.824035 16 C 2.200001 3.342898 3.837490 3.652606 4.207040 17 C 3.801173 3.874851 3.108130 3.003478 4.904495 18 H 3.584645 4.754744 4.013837 2.450010 3.599012 19 C 2.857547 3.039329 3.894042 4.470486 5.379564 20 H 2.369170 3.992565 4.757739 4.349333 4.348882 21 O 3.748260 3.418434 3.472987 4.147757 5.708850 22 O 4.876644 4.694707 3.370739 3.174046 5.509716 23 O 3.378891 3.269626 4.699573 5.609749 6.307877 11 12 13 14 15 11 H 0.000000 12 H 2.285529 0.000000 13 H 2.917301 1.802246 0.000000 14 H 4.128235 2.470169 2.617100 0.000000 15 C 2.689864 3.321355 4.224601 3.660199 0.000000 16 C 3.216475 2.792918 3.842338 2.565364 1.388812 17 C 4.027180 4.704522 5.382844 4.466883 1.490403 18 H 2.123625 3.336562 4.373562 4.343978 1.090794 19 C 4.606209 4.093511 4.877367 2.962995 2.328590 20 H 3.237852 2.232799 3.648928 2.429012 2.211060 21 O 4.961898 5.041877 5.686563 4.125059 2.367815 22 O 4.712899 5.756421 6.324655 5.616432 2.497906 23 O 5.648347 4.745724 5.451808 3.100688 3.534034 16 17 18 19 20 16 C 0.000000 17 C 2.304095 0.000000 18 H 2.208749 2.282232 0.000000 19 C 1.483915 2.271112 3.355914 0.000000 20 H 1.096712 3.336033 2.655099 2.263605 0.000000 21 O 2.347483 1.410533 3.376363 1.406080 3.352431 22 O 3.510071 1.219616 2.960825 3.400875 4.517908 23 O 2.495131 3.405961 4.537260 1.220516 2.938104 21 22 23 21 O 0.000000 22 O 2.238686 0.000000 23 O 2.241590 4.444853 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 0.868092 0.718923 1.425385 2 6 0 0.875622 -0.688435 1.444255 3 6 0 1.326941 -1.358748 0.318933 4 6 0 2.399364 -0.780447 -0.535458 5 6 0 2.422950 0.734876 -0.521805 6 6 0 1.331855 1.347380 0.292436 7 1 0 0.322549 1.265278 2.208671 8 1 0 0.357013 -1.218792 2.255974 9 1 0 1.154061 -2.447895 0.216846 10 1 0 3.397846 -1.149980 -0.155515 11 1 0 2.286750 -1.165125 -1.583570 12 1 0 2.404160 1.117367 -1.574136 13 1 0 3.406537 1.068142 -0.077170 14 1 0 1.178255 2.425751 0.124988 15 6 0 -0.304145 -0.721478 -1.012770 16 6 0 -0.296299 0.667283 -1.021560 17 6 0 -1.506025 -1.126926 -0.230212 18 1 0 0.178985 -1.362521 -1.751336 19 6 0 -1.467365 1.143811 -0.244689 20 1 0 0.187914 1.292391 -1.781531 21 8 0 -2.175197 0.025913 0.231063 22 8 0 -2.006506 -2.200009 0.062148 23 8 0 -1.915798 2.243839 0.035500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614434 0.8460217 0.6442702 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.9368750910 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= 12.648500 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.383874 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.287483 Diff=-0.904D+00 RMSDP= 0.249D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= -1.432432 Diff=-0.145D+00 RMSDP= 0.337D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.391362 Diff= 0.411D-01 RMSDP= 0.178D-03. It= 6 PL= 0.651D-03 DiagD=F ESCF= -1.392006 Diff=-0.644D-03 RMSDP= 0.221D-03. It= 7 PL= 0.139D-03 DiagD=F ESCF= -1.392627 Diff=-0.621D-03 RMSDP= 0.474D-04. It= 8 PL= 0.952D-04 DiagD=F ESCF= -1.392399 Diff= 0.228D-03 RMSDP= 0.347D-04. 3-point extrapolation. It= 9 PL= 0.667D-04 DiagD=F ESCF= -1.392418 Diff=-0.190D-04 RMSDP= 0.885D-04. It= 10 PL= 0.269D-03 DiagD=F ESCF= -1.392426 Diff=-0.858D-05 RMSDP= 0.406D-04. It= 11 PL= 0.754D-04 DiagD=F ESCF= -1.392409 Diff= 0.169D-04 RMSDP= 0.299D-04. It= 12 PL= 0.551D-04 DiagD=F ESCF= -1.392423 Diff=-0.141D-04 RMSDP= 0.835D-04. It= 13 PL= 0.515D-05 DiagD=F ESCF= -1.392486 Diff=-0.632D-04 RMSDP= 0.752D-06. It= 14 PL= 0.405D-05 DiagD=F ESCF= -1.392440 Diff= 0.466D-04 RMSDP= 0.446D-06. It= 15 PL= 0.245D-05 DiagD=F ESCF= -1.392440 Diff=-0.343D-08 RMSDP= 0.347D-06. It= 16 PL= 0.785D-06 DiagD=F ESCF= -1.392440 Diff=-0.172D-08 RMSDP= 0.642D-07. Energy= -0.051172222266 NIter= 17. Dipole moment= 2.205577 -0.044920 -0.799269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832434 -0.002845992 0.000764585 2 6 0.003939566 0.003125653 0.005665957 3 6 -0.014979152 -0.001974865 0.007355192 4 6 -0.001257153 -0.000483263 0.004397875 5 6 -0.001644321 -0.000114997 -0.003022770 6 6 -0.006975230 0.010950014 -0.009386288 7 1 -0.000980957 0.000237862 -0.001288388 8 1 -0.000333769 0.000038655 0.001166556 9 1 -0.001068256 0.000396796 -0.003166781 10 1 0.002384310 -0.002306668 0.001753654 11 1 -0.000425242 0.001936632 -0.000495028 12 1 0.001188354 -0.000673865 -0.002078458 13 1 0.001564691 -0.001613483 -0.001369154 14 1 -0.001302673 -0.001977376 -0.000552332 15 6 0.008464302 -0.005589246 -0.002317153 16 6 0.011627016 0.008953105 -0.006411533 17 6 -0.001225557 0.000950601 0.006271324 18 1 0.001179911 -0.002180924 0.003941155 19 6 -0.000527029 -0.000745789 -0.004227068 20 1 -0.000866102 -0.002944592 -0.000826782 21 8 0.000473362 -0.000356708 0.002275888 22 8 -0.000109230 -0.001641037 0.000366063 23 8 0.000040723 -0.001140512 0.001183486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979152 RMS 0.004099446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012547546 RMS 0.002476050 Search for a local minimum. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2661672E-02 0.6990846E-02 0.3807367 Update second derivatives using D2CorL and points 16 17 Trust test= 3.83D-01 RLast= 3.59D-01 DXMaxT set to 1.25D-01 RFO step: Lambda= 2.32900068D-05. Quartic linear search produced a step of -0.22867. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.06793446 RMS(Int)= 0.00157305 Iteration 2 RMS(Cart)= 0.00223583 RMS(Int)= 0.00042839 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00042839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042839 Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001909 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001978 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65980 0.00570 -0.00276 0.00547 0.00302 2.66282 R2 2.60042 0.00536 0.00593 0.00664 0.01258 2.61300 R3 2.07840 0.00070 -0.00013 0.00114 0.00101 2.07942 R4 5.61326 -0.00021 -0.00969 0.01390 0.00430 5.61756 R5 2.61804 -0.00380 -0.00031 0.00310 0.00278 2.62083 R6 2.07794 0.00070 -0.00002 0.00176 0.00174 2.07969 R7 5.71120 -0.00201 -0.00851 -0.03445 -0.04267 5.66853 R8 2.81214 0.00285 0.00285 -0.00404 -0.00081 2.81134 R9 2.09287 -0.00320 -0.00287 -0.00579 -0.00881 2.08406 R10 4.15739 0.01255 0.00000 0.00000 0.00000 4.15739 R11 2.86401 0.00807 0.00276 -0.00151 0.00139 2.86539 R12 2.13621 -0.00144 0.00078 -0.00114 -0.00053 2.13567 R13 2.12054 0.00035 -0.00112 -0.00024 -0.00136 2.11917 R14 5.18910 -0.00006 0.02240 -0.01644 0.00507 5.19417 R15 2.82110 -0.00212 -0.00369 -0.01587 -0.01944 2.80167 R16 2.11620 0.00137 -0.00098 0.00118 0.00020 2.11640 R17 2.13481 -0.00147 0.00028 -0.00358 -0.00336 2.13146 R18 2.08257 0.00043 0.00003 0.00098 0.00101 2.08358 R19 4.15740 0.00915 0.00000 0.00000 0.00000 4.15740 R20 4.86172 -0.00017 -0.00061 -0.01310 -0.01342 4.84830 R21 2.62447 0.00984 0.00336 0.00889 0.01175 2.63622 R22 2.81645 0.00125 -0.00140 -0.00229 -0.00378 2.81268 R23 2.06130 0.00084 0.00161 -0.00248 -0.00087 2.06043 R24 2.80419 0.00337 -0.00050 0.00551 0.00507 2.80927 R25 2.07249 -0.00190 -0.00043 0.00201 0.00158 2.07407 R26 2.66552 -0.00004 0.00113 -0.00361 -0.00249 2.66303 R27 2.30474 0.00102 0.00005 0.00059 0.00064 2.30538 R28 2.65711 0.00366 0.00059 0.00281 0.00348 2.66059 R29 2.30644 -0.00048 0.00018 -0.00050 -0.00032 2.30612 A1 2.05543 0.00182 0.00158 -0.00299 -0.00164 2.05379 A2 2.08267 0.00028 0.00035 0.00708 0.00724 2.08991 A3 2.12545 -0.00174 -0.00158 0.00251 0.00075 2.12619 A4 2.06535 0.00010 -0.00318 -0.00553 -0.00863 2.05673 A5 2.08247 0.00107 0.00272 0.00339 0.00604 2.08852 A6 2.11752 -0.00100 0.00135 0.00318 0.00449 2.12201 A7 2.10958 -0.00001 -0.00016 -0.00255 -0.00278 2.10681 A8 2.09421 0.00039 0.01037 0.02147 0.03164 2.12586 A9 1.68102 -0.00028 -0.00498 0.01536 0.01018 1.69121 A10 2.02834 -0.00030 -0.01180 -0.02051 -0.03203 1.99630 A11 1.97642 0.00079 0.00126 0.00440 0.00538 1.98180 A12 1.89287 -0.00111 -0.00483 -0.00960 -0.01449 1.87838 A13 1.90787 0.00167 0.00232 0.00699 0.00918 1.91704 A14 1.88606 0.00073 0.00010 0.00524 0.00614 1.89220 A15 1.93128 -0.00096 -0.00097 -0.00393 -0.00504 1.92624 A16 1.56621 0.00037 0.00252 -0.00505 -0.00341 1.56281 A17 1.86556 -0.00126 0.00203 -0.00380 -0.00192 1.86363 A18 2.77924 -0.00113 -0.00870 -0.00246 -0.01078 2.76845 A19 1.31419 0.00163 0.00828 0.00925 0.01749 1.33168 A20 1.98642 0.00016 -0.00380 -0.00378 -0.00755 1.97887 A21 1.91004 0.00243 -0.00310 -0.00047 -0.00374 1.90631 A22 1.88815 0.00280 -0.00320 0.00031 -0.00281 1.88534 A23 1.93921 -0.00242 0.00583 -0.00047 0.00534 1.94455 A24 1.87616 -0.00190 0.00060 -0.00402 -0.00344 1.87272 A25 1.85845 -0.00109 0.00386 0.00933 0.01336 1.87181 A26 2.10365 -0.00167 -0.00094 0.01234 0.01152 2.11517 A27 2.12352 -0.00124 -0.00053 -0.00765 -0.00824 2.11528 A28 1.67211 -0.00173 0.00280 -0.04356 -0.04139 1.63073 A29 2.00476 0.00321 -0.00057 -0.00528 -0.00583 1.99892 A30 1.65921 0.00018 0.00379 0.03953 0.04312 1.70233 A31 1.67960 0.00077 -0.00083 0.00888 0.00860 1.68820 A32 1.86429 0.00039 -0.00077 -0.00348 -0.00547 1.85882 A33 1.77342 -0.00188 0.00671 -0.00390 0.00348 1.77690 A34 1.48192 0.00042 0.00295 0.02843 0.03116 1.51308 A35 0.85592 -0.00007 -0.00557 -0.00476 -0.01018 0.84574 A36 1.58781 -0.00074 -0.00934 0.04256 0.03230 1.62011 A37 2.34177 -0.00115 0.00259 0.00348 0.00515 2.34692 A38 1.23344 0.00240 0.01282 -0.02388 -0.01061 1.22283 A39 2.30615 -0.00035 -0.00234 -0.00400 -0.00690 2.29925 A40 1.59437 -0.00156 0.01715 -0.03229 -0.01462 1.57975 A41 1.24317 -0.00105 -0.00717 0.05325 0.04578 1.28895 A42 1.85449 0.00262 0.00271 -0.00039 0.00266 1.85716 A43 2.19060 0.00271 -0.00441 -0.00413 -0.00888 2.18172 A44 2.15654 -0.00518 -0.00253 -0.00595 -0.00848 2.14806 A45 1.88549 -0.00015 -0.00182 -0.00115 -0.00500 1.88049 A46 1.74374 0.00032 -0.00661 0.08114 0.07527 1.81901 A47 1.48161 0.00044 0.00808 -0.02026 -0.01229 1.46932 A48 1.88951 -0.00393 -0.00294 -0.00265 -0.00597 1.88354 A49 2.18566 0.00461 -0.00220 0.00833 0.00592 2.19158 A50 2.12724 -0.00083 0.00519 -0.02999 -0.02501 2.10223 A51 1.90915 -0.00190 -0.00172 0.00243 0.00045 1.90961 A52 2.34080 0.00249 0.00114 -0.00416 -0.00292 2.33788 A53 2.03313 -0.00059 0.00061 0.00156 0.00229 2.03542 A54 1.89558 0.00009 0.00145 -0.00136 0.00012 1.89569 A55 2.34558 0.00176 -0.00144 0.00666 0.00520 2.35079 A56 2.04196 -0.00185 0.00000 -0.00536 -0.00535 2.03661 A57 1.87583 0.00311 0.00051 0.00183 0.00225 1.87808 D1 -0.01777 -0.00009 0.00069 -0.01238 -0.01178 -0.02954 D2 -2.96029 -0.00091 -0.00465 -0.01848 -0.02305 -2.98334 D3 2.91605 0.00156 0.00237 0.02241 0.02477 2.94082 D4 -0.56552 0.00127 -0.00745 0.01394 0.00642 -0.55910 D5 2.93195 -0.00039 -0.00077 0.01688 0.01602 2.94797 D6 2.78925 -0.00069 -0.00941 -0.02230 -0.03174 2.75751 D7 0.57024 -0.00134 0.00285 0.01239 0.01548 0.58572 D8 -2.92188 -0.00116 -0.00472 0.00311 -0.00135 -2.92323 D9 -2.77461 -0.00026 0.00843 0.01862 0.02713 -2.74748 D10 -0.50961 0.00068 -0.00229 -0.02176 -0.02420 -0.53381 D11 1.58368 0.00133 -0.00467 -0.01899 -0.02308 1.56060 D12 2.96989 0.00037 0.00056 -0.02075 -0.02039 2.94951 D13 1.00673 0.00137 0.02305 -0.10086 -0.07803 0.92870 D14 -0.93299 -0.00089 0.01757 -0.09769 -0.08049 -1.01348 D15 -0.04611 -0.00033 -0.00375 0.02411 0.02023 -0.02587 D16 -2.22729 0.00085 -0.00624 0.02790 0.02166 -2.20564 D17 -2.14327 0.00008 0.00145 0.02982 0.03085 -2.11242 D18 -2.62017 0.00012 -0.00760 -0.01762 -0.02513 -2.64530 D19 0.01338 0.00083 0.01620 -0.09309 -0.07794 -0.06456 D20 -0.00891 0.00083 -0.02893 -0.02718 -0.05679 -0.06570 D21 0.57906 -0.00218 0.00726 -0.02094 -0.01326 0.56580 D22 -2.89547 -0.00142 0.00101 -0.02445 -0.02303 -2.91850 D23 2.74458 -0.00075 0.00479 -0.02483 -0.01979 2.72480 D24 -1.02001 0.00267 0.02013 -0.12494 -0.10418 -1.12419 D25 0.95292 -0.00157 0.01364 -0.09351 -0.07908 0.87384 D26 1.09954 0.00071 0.02038 -0.11275 -0.09283 1.00671 D27 0.00035 -0.00018 -0.02143 0.12500 0.10318 0.10352 D28 -1.87302 0.00126 -0.01189 0.03397 0.02182 -1.85120 D29 -0.50717 -0.00035 -0.01269 0.09643 0.08405 -0.42311 D30 1.92874 0.00030 0.00550 -0.02319 -0.01870 1.91004 D31 -1.22882 0.00022 0.00776 -0.03655 -0.02934 -1.25816 D32 1.86545 0.00082 -0.00705 0.04898 0.04135 1.90680 D33 -1.96821 0.00092 0.00897 -0.06265 -0.05266 -2.02087 D34 1.18604 0.00055 0.00659 -0.05671 -0.04951 1.13653 D35 0.00160 -0.00039 0.00335 -0.02976 -0.02661 -0.02501 D36 0.01943 0.00002 -0.00055 -0.00075 -0.00162 0.01780 D37 -3.10936 0.00005 -0.00237 0.01003 0.00699 -3.10236 D38 -0.01314 0.00020 -0.00166 0.01802 0.01680 0.00366 D39 3.11830 0.00053 0.00024 0.01336 0.01437 3.13268 Item Value Threshold Converged? Maximum Force 0.009838 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.241601 0.001800 NO RMS Displacement 0.067909 0.001200 NO Predicted change in Energy=-1.436735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497023 -0.661467 0.010712 2 6 0 0.440662 -0.627369 1.418277 3 6 0 1.121765 0.390317 2.069321 4 6 0 1.242546 1.739042 1.453214 5 6 0 1.265995 1.712698 -0.062677 6 6 0 1.198869 0.343958 -0.628435 7 1 0 0.134606 -1.549396 -0.528800 8 1 0 0.022948 -1.484661 1.967565 9 1 0 1.294159 0.370246 3.158417 10 1 0 0.350737 2.348310 1.785942 11 1 0 2.154730 2.257796 1.848678 12 1 0 2.171522 2.261821 -0.427058 13 1 0 0.361738 2.274424 -0.435480 14 1 0 1.435325 0.280912 -1.703519 15 6 0 3.149936 -0.239622 1.495139 16 6 0 3.146736 -0.367672 0.106003 17 6 0 3.206626 -1.621725 2.044614 18 1 0 3.507627 0.633239 2.041947 19 6 0 3.152087 -1.818159 -0.219631 20 1 0 3.555645 0.363161 -0.603429 21 8 0 3.191838 -2.548679 0.983284 22 8 0 3.283773 -2.082316 3.171643 23 8 0 3.144094 -2.465563 -1.254064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409106 0.000000 3 C 2.394666 1.386883 0.000000 4 C 2.898114 2.498827 1.487695 0.000000 5 C 2.496671 2.889690 2.512948 1.516301 0.000000 6 C 1.382743 2.389013 2.699256 2.506278 1.482578 7 H 1.100380 2.175985 3.389278 3.996215 3.484045 8 H 2.175240 1.100524 2.175614 3.484858 3.986245 9 H 3.407038 2.179858 1.102838 2.187232 3.489759 10 H 3.497371 2.999655 2.123329 1.130150 2.158493 11 H 3.827298 3.383408 2.145502 1.121418 2.177214 12 H 3.397235 3.840384 3.291872 2.161415 1.119950 13 H 2.972684 3.444277 3.225140 2.151655 1.127918 14 H 2.169580 3.399991 3.787428 3.482566 2.184272 15 C 3.069109 2.737960 2.199997 2.748637 3.128510 16 C 2.667654 3.018666 2.920560 3.143113 2.809552 17 C 3.521477 3.005262 2.897511 3.937273 4.396032 18 H 3.855635 3.374074 2.398353 2.588436 3.258771 19 C 2.905230 3.384162 3.773443 4.370176 4.006111 20 H 3.283626 3.843379 3.614983 3.387219 2.712224 21 O 3.430670 3.383729 3.755313 4.733406 4.791893 22 O 4.447052 3.643411 3.464578 4.660727 5.379068 23 O 3.444039 4.222429 4.826049 5.350134 4.733341 6 7 8 9 10 6 C 0.000000 7 H 2.174252 0.000000 8 H 3.386127 2.499699 0.000000 9 H 3.788142 4.315687 2.544560 0.000000 10 H 3.250534 4.538376 3.851246 2.585821 0.000000 11 H 3.273001 4.922196 4.308667 2.453333 1.807352 12 H 2.159816 4.322586 4.938291 4.147704 2.867073 13 H 2.112988 3.831697 4.474385 4.172697 2.222678 14 H 1.102584 2.534140 4.311486 4.864805 4.198429 15 C 2.942243 3.860577 3.398730 2.565608 3.823281 16 C 2.200001 3.297329 3.804094 3.646066 4.244569 17 C 3.878168 4.008116 3.187559 2.977590 4.897366 18 H 3.541890 4.769686 4.078483 2.493013 3.601800 19 C 2.942267 3.045162 3.832305 4.433083 5.406418 20 H 2.356987 3.920071 4.743881 4.389289 4.463334 21 O 3.864830 3.554101 3.484654 4.105182 5.718096 22 O 4.967315 4.888203 3.527035 3.158132 5.491203 23 O 3.474006 3.228372 4.591581 5.561840 6.341755 11 12 13 14 15 11 H 0.000000 12 H 2.275802 0.000000 13 H 2.903873 1.809847 0.000000 14 H 4.128403 2.468873 2.595111 0.000000 15 C 2.711553 3.302930 4.221583 3.666368 0.000000 16 C 3.303646 2.854721 3.876866 2.573705 1.395029 17 C 4.024371 4.718319 5.424411 4.561363 1.488404 18 H 2.122939 3.245527 4.327557 4.295007 1.090334 19 C 4.678251 4.201282 4.958011 3.091164 2.330712 20 H 3.400740 2.356228 3.725879 2.390129 2.220796 21 O 4.992665 5.115762 5.769288 4.279116 2.365481 22 O 4.675632 5.749719 6.366380 5.724404 2.494814 23 O 5.737244 4.896733 5.556893 3.265735 3.537367 16 17 18 19 20 16 C 0.000000 17 C 2.309642 0.000000 18 H 2.209060 2.274966 0.000000 19 C 1.486599 2.273403 3.354176 0.000000 20 H 1.097551 3.327720 2.659561 2.251292 0.000000 21 O 2.351265 1.409214 3.368248 1.407922 3.335990 22 O 3.515242 1.219954 2.949671 3.404094 4.506155 23 O 2.500187 3.405473 4.538548 1.220347 2.931617 21 22 23 21 O 0.000000 22 O 2.239389 0.000000 23 O 2.239400 4.444464 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 0.929313 0.834493 1.354240 2 6 0 0.870547 -0.566699 1.491304 3 6 0 1.282171 -1.340478 0.416467 4 6 0 2.384648 -0.882611 -0.471305 5 6 0 2.477153 0.625917 -0.593593 6 6 0 1.427654 1.343479 0.169096 7 1 0 0.439455 1.477100 2.101189 8 1 0 0.345239 -1.008231 2.351684 9 1 0 1.078657 -2.423297 0.368133 10 1 0 3.355149 -1.265778 -0.037083 11 1 0 2.276414 -1.350401 -1.484733 12 1 0 2.461584 0.909702 -1.676880 13 1 0 3.474404 0.949253 -0.177488 14 1 0 1.334832 2.414382 -0.076348 15 6 0 -0.314127 -0.735577 -0.971306 16 6 0 -0.301794 0.658970 -1.005833 17 6 0 -1.536891 -1.126681 -0.218158 18 1 0 0.165247 -1.383650 -1.705493 19 6 0 -1.479311 1.145887 -0.240102 20 1 0 0.137051 1.274013 -1.801920 21 8 0 -2.207664 0.032469 0.220383 22 8 0 -2.055898 -2.195812 0.057307 23 8 0 -1.924462 2.246681 0.041571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674740 0.8296440 0.6332583 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.5570978504 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= 12.704755 Diff= 0.837D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.363107 Diff=-0.131D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.268980 Diff=-0.906D+00 RMSDP= 0.246D-02. It= 4 PL= 0.363D-02 DiagD=F ESCF= -1.412202 Diff=-0.143D+00 RMSDP= 0.289D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.371136 Diff= 0.411D-01 RMSDP= 0.125D-03. It= 6 PL= 0.663D-03 DiagD=F ESCF= -1.371530 Diff=-0.394D-03 RMSDP= 0.121D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= -1.371768 Diff=-0.238D-03 RMSDP= 0.121D-04. It= 8 PL= 0.957D-04 DiagD=F ESCF= -1.371661 Diff= 0.107D-03 RMSDP= 0.806D-05. It= 9 PL= 0.638D-04 DiagD=F ESCF= -1.371663 Diff=-0.128D-05 RMSDP= 0.168D-04. It= 10 PL= 0.698D-05 DiagD=F ESCF= -1.371666 Diff=-0.325D-05 RMSDP= 0.865D-06. It= 11 PL= 0.404D-05 DiagD=F ESCF= -1.371664 Diff= 0.216D-05 RMSDP= 0.520D-06. It= 12 PL= 0.232D-05 DiagD=F ESCF= -1.371664 Diff=-0.498D-08 RMSDP= 0.797D-06. It= 13 PL= 0.608D-06 DiagD=F ESCF= -1.371664 Diff=-0.730D-08 RMSDP= 0.120D-06. It= 14 PL= 0.362D-06 DiagD=F ESCF= -1.371664 Diff= 0.353D-08 RMSDP= 0.867D-07. Energy= -0.050408706229 NIter= 15. Dipole moment= 2.267245 -0.018575 -0.781960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103601 0.002128817 0.002011595 2 6 0.004264823 0.002856852 0.003104702 3 6 -0.010900093 -0.001044538 0.004761469 4 6 -0.001813749 0.001144998 0.003386212 5 6 -0.000387473 0.002925490 0.002654734 6 6 -0.007408235 -0.002302969 -0.010560070 7 1 0.000396761 0.000565676 -0.000584317 8 1 0.000586771 0.000624946 0.000470604 9 1 -0.001854999 -0.003033780 0.000034367 10 1 0.002107471 -0.001289605 0.000971766 11 1 -0.000021727 0.001445087 0.000185349 12 1 0.000870417 -0.000649665 -0.002644752 13 1 0.001315670 0.000035186 -0.002203573 14 1 -0.001133641 -0.002551833 -0.000731627 15 6 0.007544423 -0.004352123 -0.006942609 16 6 0.011881460 0.008055490 -0.004631988 17 6 -0.001751976 0.001535733 0.005948092 18 1 0.000359438 -0.001287827 0.004136211 19 6 -0.001594358 -0.000889610 -0.001857025 20 1 -0.002354478 -0.001582256 0.000404588 21 8 -0.000025307 -0.000161628 0.000900010 22 8 -0.000434721 -0.001799063 0.000077196 23 8 0.000249922 -0.000373379 0.001109065 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881460 RMS 0.003549517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010502852 RMS 0.002192317 Search for a local minimum. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1795904E-02 0.4598159E-02 0.3905701 Update second derivatives using D2CorL and points 17 18 Trust test=-5.31D+00 RLast= 3.25D-01 DXMaxT set to 6.25D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88176. Iteration 1 RMS(Cart)= 0.05955403 RMS(Int)= 0.00117233 Iteration 2 RMS(Cart)= 0.00177695 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005437 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000484 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66282 0.00258 -0.00267 0.00000 -0.00271 2.66012 R2 2.61300 -0.00059 -0.01109 0.00000 -0.01110 2.60190 R3 2.07942 -0.00030 -0.00089 0.00000 -0.00089 2.07852 R4 5.61756 0.00063 -0.00379 0.00000 -0.00379 5.61376 R5 2.62083 -0.00445 -0.00246 0.00000 -0.00246 2.61836 R6 2.07969 -0.00047 -0.00154 0.00000 -0.00154 2.07815 R7 5.66853 -0.00153 0.03763 0.00000 0.03760 5.70613 R8 2.81134 0.00292 0.00071 0.00000 0.00065 2.81199 R9 2.08406 -0.00068 0.00776 0.00000 0.00777 2.09183 R10 4.15739 0.01050 0.00000 0.00000 0.00001 4.15740 R11 2.86539 0.00697 -0.00122 0.00000 -0.00124 2.86415 R12 2.13567 -0.00116 0.00047 0.00000 0.00048 2.13616 R13 2.11917 0.00072 0.00120 0.00000 0.00120 2.12037 R14 5.19417 0.00023 -0.00447 0.00000 -0.00436 5.18981 R15 2.80167 0.00384 0.01714 0.00000 0.01711 2.81877 R16 2.11640 0.00125 -0.00018 0.00000 -0.00018 2.11622 R17 2.13146 -0.00067 0.00296 0.00000 0.00296 2.13442 R18 2.08358 0.00062 -0.00089 0.00000 -0.00089 2.08269 R19 4.15740 0.00785 0.00000 0.00000 0.00000 4.15740 R20 4.84830 0.00077 0.01183 0.00000 0.01176 4.86005 R21 2.63622 0.00568 -0.01036 0.00000 -0.01029 2.62593 R22 2.81268 0.00158 0.00333 0.00000 0.00334 2.81602 R23 2.06043 0.00116 0.00077 0.00000 0.00077 2.06120 R24 2.80927 0.00194 -0.00447 0.00000 -0.00448 2.80478 R25 2.07407 -0.00219 -0.00140 0.00000 -0.00140 2.07267 R26 2.66303 -0.00013 0.00220 0.00000 0.00220 2.66523 R27 2.30538 0.00072 -0.00056 0.00000 -0.00056 2.30482 R28 2.66059 0.00160 -0.00307 0.00000 -0.00308 2.65751 R29 2.30612 -0.00074 0.00028 0.00000 0.00028 2.30640 A1 2.05379 0.00223 0.00145 0.00000 0.00147 2.05526 A2 2.08991 -0.00013 -0.00639 0.00000 -0.00637 2.08355 A3 2.12619 -0.00209 -0.00066 0.00000 -0.00064 2.12555 A4 2.05673 0.00183 0.00761 0.00000 0.00760 2.06433 A5 2.08852 0.00003 -0.00533 0.00000 -0.00532 2.08320 A6 2.12201 -0.00169 -0.00396 0.00000 -0.00395 2.11806 A7 2.10681 -0.00032 0.00245 0.00000 0.00245 2.10926 A8 2.12586 -0.00198 -0.02790 0.00000 -0.02789 2.09796 A9 1.69121 -0.00057 -0.00898 0.00000 -0.00891 1.68229 A10 1.99630 0.00255 0.02825 0.00000 0.02821 2.02452 A11 1.98180 -0.00060 -0.00474 0.00000 -0.00471 1.97709 A12 1.87838 -0.00015 0.01278 0.00000 0.01278 1.89116 A13 1.91704 0.00106 -0.00809 0.00000 -0.00808 1.90897 A14 1.89220 0.00036 -0.00541 0.00000 -0.00547 1.88673 A15 1.92624 0.00006 0.00444 0.00000 0.00445 1.93069 A16 1.56281 -0.00051 0.00300 0.00000 0.00313 1.56593 A17 1.86363 -0.00076 0.00170 0.00000 0.00168 1.86532 A18 2.76845 -0.00007 0.00951 0.00000 0.00948 2.77793 A19 1.33168 0.00116 -0.01543 0.00000 -0.01545 1.31623 A20 1.97887 0.00058 0.00666 0.00000 0.00666 1.98553 A21 1.90631 0.00275 0.00329 0.00000 0.00331 1.90962 A22 1.88534 0.00332 0.00248 0.00000 0.00247 1.88781 A23 1.94455 -0.00280 -0.00471 0.00000 -0.00470 1.93985 A24 1.87272 -0.00172 0.00304 0.00000 0.00304 1.87575 A25 1.87181 -0.00219 -0.01178 0.00000 -0.01179 1.86002 A26 2.11517 -0.00267 -0.01016 0.00000 -0.01017 2.10501 A27 2.11528 -0.00123 0.00727 0.00000 0.00727 2.12255 A28 1.63073 -0.00004 0.03649 0.00000 0.03658 1.66730 A29 1.99892 0.00420 0.00514 0.00000 0.00515 2.00407 A30 1.70233 -0.00191 -0.03802 0.00000 -0.03801 1.66432 A31 1.68820 0.00095 -0.00758 0.00000 -0.00765 1.68055 A32 1.85882 0.00048 0.00483 0.00000 0.00497 1.86379 A33 1.77690 -0.00289 -0.00307 0.00000 -0.00315 1.77375 A34 1.51308 -0.00056 -0.02748 0.00000 -0.02743 1.48565 A35 0.84574 0.00109 0.00898 0.00000 0.00896 0.85470 A36 1.62011 -0.00026 -0.02848 0.00000 -0.02841 1.59170 A37 2.34692 -0.00222 -0.00454 0.00000 -0.00441 2.34251 A38 1.22283 0.00135 0.00935 0.00000 0.00932 1.23215 A39 2.29925 0.00015 0.00608 0.00000 0.00629 2.30554 A40 1.57975 -0.00358 0.01289 0.00000 0.01281 1.59256 A41 1.28895 -0.00111 -0.04037 0.00000 -0.04037 1.24858 A42 1.85716 0.00174 -0.00235 0.00000 -0.00239 1.85477 A43 2.18172 0.00361 0.00783 0.00000 0.00786 2.18958 A44 2.14806 -0.00419 0.00747 0.00000 0.00749 2.15555 A45 1.88049 0.00065 0.00441 0.00000 0.00468 1.88517 A46 1.81901 -0.00236 -0.06637 0.00000 -0.06646 1.75255 A47 1.46932 -0.00211 0.01084 0.00000 0.01085 1.48016 A48 1.88354 -0.00273 0.00526 0.00000 0.00530 1.88884 A49 2.19158 0.00330 -0.00522 0.00000 -0.00521 2.18637 A50 2.10223 0.00155 0.02205 0.00000 0.02207 2.12430 A51 1.90961 -0.00147 -0.00040 0.00000 -0.00037 1.90924 A52 2.33788 0.00262 0.00257 0.00000 0.00256 2.34045 A53 2.03542 -0.00114 -0.00202 0.00000 -0.00203 2.03339 A54 1.89569 0.00062 -0.00010 0.00000 -0.00010 1.89559 A55 2.35079 0.00074 -0.00459 0.00000 -0.00459 2.34620 A56 2.03661 -0.00134 0.00472 0.00000 0.00472 2.04133 A57 1.87808 0.00185 -0.00198 0.00000 -0.00197 1.87611 D1 -0.02954 0.00100 0.01039 0.00000 0.01039 -0.01915 D2 -2.98334 0.00014 0.02033 0.00000 0.02032 -2.96302 D3 2.94082 0.00089 -0.02184 0.00000 -0.02183 2.91898 D4 -0.55910 0.00086 -0.00566 0.00000 -0.00564 -0.56474 D5 2.94797 -0.00100 -0.01413 0.00000 -0.01411 2.93386 D6 2.75751 0.00076 0.02799 0.00000 0.02800 2.78550 D7 0.58572 -0.00120 -0.01365 0.00000 -0.01367 0.57205 D8 -2.92323 0.00014 0.00119 0.00000 0.00112 -2.92211 D9 -2.74748 -0.00011 -0.02392 0.00000 -0.02393 -2.77141 D10 -0.53381 0.00100 0.02134 0.00000 0.02135 -0.51246 D11 1.56060 0.00097 0.02035 0.00000 0.02032 1.58092 D12 2.94951 0.00061 0.01798 0.00000 0.01806 2.96757 D13 0.92870 0.00021 0.06880 0.00000 0.06882 0.99752 D14 -1.01348 -0.00070 0.07097 0.00000 0.07102 -0.94247 D15 -0.02587 0.00026 -0.01784 0.00000 -0.01781 -0.04369 D16 -2.20564 0.00139 -0.01910 0.00000 -0.01909 -2.22473 D17 -2.11242 0.00059 -0.02720 0.00000 -0.02717 -2.13960 D18 -2.64530 0.00200 0.02216 0.00000 0.02217 -2.62313 D19 -0.06456 0.00126 0.06872 0.00000 0.06882 0.00426 D20 -0.06570 0.00107 0.05008 0.00000 0.05011 -0.01559 D21 0.56580 -0.00227 0.01169 0.00000 0.01164 0.57745 D22 -2.91850 -0.00149 0.02031 0.00000 0.02026 -2.89824 D23 2.72480 -0.00037 0.01745 0.00000 0.01743 2.74223 D24 -1.12419 0.00462 0.09186 0.00000 0.09180 -1.03239 D25 0.87384 0.00070 0.06973 0.00000 0.06964 0.94348 D26 1.00671 0.00160 0.08185 0.00000 0.08190 1.08862 D27 0.10352 -0.00161 -0.09098 0.00000 -0.09094 0.01259 D28 -1.85120 0.00210 -0.01924 0.00000 -0.01921 -1.87041 D29 -0.42311 -0.00204 -0.07411 0.00000 -0.07419 -0.49730 D30 1.91004 0.00020 0.01649 0.00000 0.01660 1.92664 D31 -1.25816 0.00046 0.02587 0.00000 0.02592 -1.23224 D32 1.90680 0.00032 -0.03646 0.00000 -0.03640 1.87040 D33 -2.02087 0.00171 0.04643 0.00000 0.04630 -1.97457 D34 1.13653 0.00091 0.04365 0.00000 0.04358 1.18011 D35 -0.02501 0.00018 0.02346 0.00000 0.02350 -0.00151 D36 0.01780 -0.00016 0.00143 0.00000 0.00146 0.01926 D37 -3.10236 -0.00043 -0.00617 0.00000 -0.00610 -3.10846 D38 0.00366 0.00003 -0.01481 0.00000 -0.01487 -0.01120 D39 3.13268 0.00068 -0.01267 0.00000 -0.01277 3.11991 Item Value Threshold Converged? Maximum Force 0.006973 0.000450 NO RMS Force 0.001867 0.000300 NO Maximum Displacement 0.212717 0.001800 NO RMS Displacement 0.059885 0.001200 NO Predicted change in Energy=-5.240707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491991 -0.686432 0.052108 2 6 0 0.447242 -0.613590 1.457182 3 6 0 1.128888 0.417664 2.083043 4 6 0 1.262288 1.749426 1.432756 5 6 0 1.265722 1.679090 -0.081252 6 6 0 1.194654 0.289403 -0.618544 7 1 0 0.143845 -1.599804 -0.452214 8 1 0 0.042874 -1.461838 2.028430 9 1 0 1.292231 0.393643 3.177611 10 1 0 0.388193 2.390900 1.752578 11 1 0 2.191459 2.255011 1.806962 12 1 0 2.163014 2.219801 -0.476953 13 1 0 0.360011 2.236497 -0.461680 14 1 0 1.436062 0.194539 -1.689701 15 6 0 3.148826 -0.244646 1.516301 16 6 0 3.171587 -0.321242 0.129019 17 6 0 3.154343 -1.649882 2.012178 18 1 0 3.492379 0.604255 2.108796 19 6 0 3.173304 -1.754466 -0.256724 20 1 0 3.555221 0.456907 -0.542029 21 8 0 3.153356 -2.534174 0.913454 22 8 0 3.174414 -2.158768 3.120416 23 8 0 3.199079 -2.352998 -1.320071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407672 0.000000 3 C 2.397782 1.385579 0.000000 4 C 2.903954 2.499749 1.488038 0.000000 5 C 2.492416 2.879769 2.508803 1.515644 0.000000 6 C 1.376867 2.383833 2.705429 2.518744 1.491631 7 H 1.099907 2.170360 3.386446 4.002670 3.485307 8 H 2.169979 1.099710 2.171390 3.486261 3.976373 9 H 3.402310 2.165272 1.106949 2.209878 3.503322 10 H 3.517434 3.019554 2.133424 1.130406 2.153988 11 H 3.823583 3.375428 2.140355 1.122054 2.180373 12 H 3.393878 3.835734 3.297073 2.163226 1.119857 13 H 2.970675 3.436952 3.221015 2.154119 1.129487 14 H 2.168244 3.396132 3.791799 3.492507 2.195453 15 C 3.065584 2.727302 2.200000 2.746330 3.130338 16 C 2.705459 3.044921 2.921782 3.103678 2.770896 17 C 3.443577 2.951325 2.895210 3.933306 4.362498 18 H 3.859814 3.343742 2.370985 2.596489 3.302965 19 C 2.902673 3.416210 3.791081 4.334003 3.931789 20 H 3.323191 3.847381 3.574861 3.290581 2.635878 21 O 3.352452 3.362639 3.765602 4.711162 4.722732 22 O 4.333322 3.548435 3.449395 4.666734 5.350041 23 O 3.462462 4.279169 4.852158 5.306514 4.640073 6 7 8 9 10 6 C 0.000000 7 H 2.168172 0.000000 8 H 3.376376 2.486529 0.000000 9 H 3.798839 4.297471 2.514820 0.000000 10 H 3.269387 4.565800 3.878006 2.614773 0.000000 11 H 3.277242 4.914896 4.298887 2.480319 1.809196 12 H 2.164302 4.320536 4.932180 4.177194 2.854833 13 H 2.124244 3.842399 4.469777 4.184445 2.219813 14 H 1.102114 2.533943 4.302216 4.873506 4.215604 15 C 2.943053 3.839455 3.375021 2.571830 3.824007 16 C 2.200000 3.337630 3.833740 3.651979 4.211762 17 C 3.810761 3.890866 3.117188 3.000282 4.903764 18 H 3.580091 4.757030 4.021726 2.455071 3.599301 19 C 2.867641 3.039697 3.886792 4.466259 5.383141 20 H 2.367739 3.984421 4.756618 4.354405 4.362983 21 O 3.762462 3.434422 3.473928 4.142742 5.710220 22 O 4.888027 4.718101 3.388906 3.171859 5.507585 23 O 3.390006 3.264189 4.687030 5.604395 6.312434 11 12 13 14 15 11 H 0.000000 12 H 2.284363 0.000000 13 H 2.915695 1.803144 0.000000 14 H 4.128295 2.470000 2.614482 0.000000 15 C 2.692457 3.319396 4.224449 3.661270 0.000000 16 C 3.226953 2.800236 3.846546 2.566285 1.389581 17 C 4.027090 4.706692 5.388154 4.478648 1.490172 18 H 2.123322 3.326154 4.368442 4.338766 1.090739 19 C 4.615055 4.106578 4.887168 2.978264 2.328900 20 H 3.257420 2.247281 3.658246 2.424216 2.212251 21 O 4.965874 5.051167 5.696760 4.143838 2.367569 22 O 4.708802 5.756376 6.330137 5.630023 2.497539 23 O 5.659274 4.763902 5.464486 3.120064 3.534498 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.208839 2.281389 0.000000 19 C 1.484228 2.271390 3.355751 0.000000 20 H 1.096811 3.335151 2.655660 2.262174 0.000000 21 O 2.347923 1.410378 3.375428 1.406293 3.350596 22 O 3.510693 1.219656 2.959523 3.401256 4.516666 23 O 2.495726 3.405914 4.537455 1.220496 2.937303 21 22 23 21 O 0.000000 22 O 2.238762 0.000000 23 O 2.241328 4.444801 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 0.875448 0.732842 1.417539 2 6 0 0.874769 -0.674449 1.450274 3 6 0 1.321402 -1.357290 0.330418 4 6 0 2.397719 -0.793214 -0.528428 5 6 0 2.429847 0.722088 -0.530759 6 6 0 1.343673 1.347538 0.277944 7 1 0 0.336405 1.290969 2.197105 8 1 0 0.355079 -1.194476 2.268109 9 1 0 1.144683 -2.445838 0.234655 10 1 0 3.392912 -1.165026 -0.142209 11 1 0 2.285705 -1.187694 -1.572863 12 1 0 2.411722 1.093146 -1.587199 13 1 0 3.415194 1.054052 -0.089586 14 1 0 1.197534 2.425558 0.101388 15 6 0 -0.305525 -0.723276 -1.007916 16 6 0 -0.296984 0.666229 -1.019771 17 6 0 -1.509940 -1.126754 -0.228685 18 1 0 0.176920 -1.365253 -1.746038 19 6 0 -1.468697 1.144209 -0.244170 20 1 0 0.181786 1.290127 -1.784314 21 8 0 -2.179097 0.026967 0.229923 22 8 0 -2.012847 -2.199270 0.061755 23 8 0 -1.916583 2.244415 0.036107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621367 0.8439905 0.6429090 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.7629990693 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= 12.647422 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.387124 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.289392 Diff=-0.902D+00 RMSDP= 0.248D-02. It= 4 PL= 0.407D-02 DiagD=F ESCF= -1.433193 Diff=-0.144D+00 RMSDP= 0.315D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.392003 Diff= 0.412D-01 RMSDP= 0.155D-03. It= 6 PL= 0.805D-03 DiagD=F ESCF= -1.392532 Diff=-0.530D-03 RMSDP= 0.188D-03. It= 7 PL= 0.139D-03 DiagD=F ESCF= -1.393002 Diff=-0.469D-03 RMSDP= 0.343D-04. It= 8 PL= 0.803D-04 DiagD=F ESCF= -1.392807 Diff= 0.195D-03 RMSDP= 0.249D-04. 3-point extrapolation. It= 9 PL= 0.558D-04 DiagD=F ESCF= -1.392817 Diff=-0.991D-05 RMSDP= 0.534D-04. It= 10 PL= 0.198D-03 DiagD=F ESCF= -1.392823 Diff=-0.678D-05 RMSDP= 0.307D-04. It= 11 PL= 0.670D-04 DiagD=F ESCF= -1.392811 Diff= 0.127D-04 RMSDP= 0.224D-04. It= 12 PL= 0.441D-04 DiagD=F ESCF= -1.392819 Diff=-0.799D-05 RMSDP= 0.538D-04. It= 13 PL= 0.845D-05 DiagD=F ESCF= -1.392846 Diff=-0.275D-04 RMSDP= 0.225D-05. It= 14 PL= 0.503D-05 DiagD=F ESCF= -1.392828 Diff= 0.183D-04 RMSDP= 0.161D-05. It= 15 PL= 0.373D-05 DiagD=F ESCF= -1.392828 Diff=-0.406D-07 RMSDP= 0.308D-05. It= 16 PL= 0.656D-06 DiagD=F ESCF= -1.392828 Diff=-0.961D-07 RMSDP= 0.361D-06. 4-point extrapolation. It= 17 PL= 0.647D-06 DiagD=F ESCF= -1.392828 Diff= 0.515D-07 RMSDP= 0.263D-06. It= 18 PL= 0.760D-06 DiagD=F ESCF= -1.392828 Diff= 0.179D-08 RMSDP= 0.192D-05. It= 19 PL= 0.966D-06 DiagD=F ESCF= -1.392828 Diff=-0.331D-07 RMSDP= 0.357D-06. It= 20 PL= 0.627D-06 DiagD=F ESCF= -1.392828 Diff= 0.314D-07 RMSDP= 0.263D-06. 3-point extrapolation. It= 21 PL= 0.456D-06 DiagD=F ESCF= -1.392828 Diff=-0.113D-08 RMSDP= 0.675D-06. It= 22 PL= 0.187D-05 DiagD=F ESCF= -1.392828 Diff=-0.540D-09 RMSDP= 0.307D-06. It= 23 PL= 0.526D-06 DiagD=F ESCF= -1.392828 Diff= 0.973D-09 RMSDP= 0.226D-06. It= 24 PL= 0.397D-06 DiagD=F ESCF= -1.392828 Diff=-0.804D-09 RMSDP= 0.631D-06. It= 25 PL= 0.545D-07 DiagD=F ESCF= -1.392828 Diff=-0.357D-08 RMSDP= 0.136D-07. Energy= -0.051186483064 NIter= 26. Dipole moment= 2.212677 -0.042227 -0.797104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759953 -0.002263907 0.000883828 2 6 0.003975778 0.003069504 0.005362593 3 6 -0.014470352 -0.001880300 0.007069824 4 6 -0.001320378 -0.000268249 0.004269651 5 6 -0.001480463 0.000242477 -0.002377214 6 6 -0.006982308 0.009400371 -0.009463254 7 1 -0.000818371 0.000283218 -0.001206556 8 1 -0.000227524 0.000107901 0.001082481 9 1 -0.001167359 -0.000010189 -0.002796281 10 1 0.002355565 -0.002190510 0.001661841 11 1 -0.000378369 0.001879371 -0.000412930 12 1 0.001157155 -0.000684632 -0.002141194 13 1 0.001537179 -0.001420262 -0.001472884 14 1 -0.001285447 -0.002047068 -0.000567602 15 6 0.008348316 -0.005434870 -0.002901511 16 6 0.011601709 0.008840200 -0.006203767 17 6 -0.001287735 0.001025874 0.006230871 18 1 0.001078706 -0.002076929 0.003961131 19 6 -0.000648629 -0.000762491 -0.003935510 20 1 -0.001076755 -0.002781555 -0.000672136 21 8 0.000415190 -0.000323641 0.002115730 22 8 -0.000148753 -0.001656287 0.000330782 23 8 0.000062892 -0.001048026 0.001182106 ------------------------------------------------------------------- Cartesian Forces: Max 0.014470352 RMS 0.003964038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012294930 RMS 0.002402704 Search for a local minimum. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6 1 0.1688259E-02 0.1091380E-01 0.1546903 5 1 0.2882117E-02 0.2149143E-01 0.1341054 4 1 0.2432498E-03 0.4625522E-02 0.5258862E-01 3 1 0.4726242E-04 0.1429171E-02 0.3306982E-01 2 1 0.8774998E-06 0.4851879E-05 0.1808577 Update second derivatives using D2CorL and points 15 14 16 18 17 19 RFO step: Lambda= 1.38423473D-01. Quartic linear search produced a step of -0.00039. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.01935997 RMS(Int)= 0.00058422 Iteration 2 RMS(Cart)= 0.00054832 RMS(Int)= 0.00037526 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00037526 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 0.00534 0.00000 0.04457 0.04464 2.70475 R2 2.60190 0.00465 0.00000 0.01092 0.01142 2.61332 R3 2.07852 0.00058 0.00000 0.00656 0.00656 2.08508 R4 5.61376 -0.00011 0.00000 0.01316 0.01276 5.62653 R5 2.61836 -0.00387 0.00000 -0.02340 -0.02348 2.59488 R6 2.07815 0.00056 0.00000 0.00567 0.00567 2.08382 R7 5.70613 -0.00195 0.00000 -0.01716 -0.01724 5.68889 R8 2.81199 0.00287 0.00000 0.00650 0.00676 2.81874 R9 2.09183 -0.00291 0.00000 -0.02736 -0.02721 2.06462 R10 4.15740 0.01229 0.00000 0.00000 0.00000 4.15740 R11 2.86415 0.00794 0.00000 0.02328 0.02340 2.88755 R12 2.13616 -0.00141 0.00000 -0.02375 -0.02370 2.11245 R13 2.12037 0.00040 0.00000 0.00747 0.00747 2.12784 R14 5.18981 -0.00004 0.00000 -0.02404 -0.02422 5.16559 R15 2.81877 -0.00144 0.00000 -0.00810 -0.00771 2.81106 R16 2.11622 0.00135 0.00000 0.01357 0.01357 2.12979 R17 2.13442 -0.00138 0.00000 -0.01551 -0.01528 2.11914 R18 2.08269 0.00045 0.00000 -0.00833 -0.00833 2.07437 R19 4.15740 0.00898 0.00000 0.00000 0.00000 4.15740 R20 4.86005 -0.00006 0.00000 0.01796 0.01775 4.87780 R21 2.62593 0.00931 0.00000 0.00708 0.00706 2.63299 R22 2.81602 0.00129 0.00000 0.00405 0.00412 2.82014 R23 2.06120 0.00088 0.00000 0.01554 0.01554 2.07674 R24 2.80478 0.00319 0.00000 0.04592 0.04594 2.85072 R25 2.07267 -0.00194 0.00000 -0.04055 -0.04055 2.03213 R26 2.66523 -0.00006 0.00000 -0.00229 -0.00240 2.66283 R27 2.30482 0.00099 0.00000 -0.00006 -0.00006 2.30475 R28 2.65751 0.00341 0.00000 0.02283 0.02269 2.68020 R29 2.30640 -0.00051 0.00000 -0.00469 -0.00469 2.30171 A1 2.05526 0.00186 0.00000 0.01190 0.01113 2.06639 A2 2.08355 0.00023 0.00000 -0.00302 -0.00449 2.07906 A3 2.12555 -0.00178 0.00000 0.00763 0.00619 2.13174 A4 2.06433 0.00031 0.00000 0.00774 0.00786 2.07219 A5 2.08320 0.00095 0.00000 -0.00231 -0.00239 2.08080 A6 2.11806 -0.00108 0.00000 -0.00287 -0.00296 2.11509 A7 2.10926 -0.00005 0.00000 -0.01158 -0.01168 2.09758 A8 2.09796 0.00011 0.00000 0.00766 0.00769 2.10565 A9 1.68229 -0.00032 0.00000 -0.02180 -0.02216 1.66013 A10 2.02452 0.00004 0.00000 0.00963 0.00957 2.03409 A11 1.97709 0.00062 0.00000 0.02096 0.02082 1.99791 A12 1.89116 -0.00101 0.00000 -0.00279 -0.00278 1.88838 A13 1.90897 0.00160 0.00000 0.02246 0.02234 1.93131 A14 1.88673 0.00069 0.00000 0.00413 0.00401 1.89075 A15 1.93069 -0.00084 0.00000 -0.02415 -0.02426 1.90643 A16 1.56593 0.00025 0.00000 -0.00004 -0.00018 1.56576 A17 1.86532 -0.00120 0.00000 -0.02316 -0.02326 1.84205 A18 2.77793 -0.00100 0.00000 0.00315 0.00315 2.78108 A19 1.31623 0.00158 0.00000 0.02164 0.02164 1.33787 A20 1.98553 0.00021 0.00000 0.00311 0.00292 1.98845 A21 1.90962 0.00246 0.00000 0.03533 0.03526 1.94488 A22 1.88781 0.00286 0.00000 0.03033 0.02972 1.91753 A23 1.93985 -0.00248 0.00000 -0.03963 -0.03960 1.90026 A24 1.87575 -0.00188 0.00000 -0.02425 -0.02441 1.85135 A25 1.86002 -0.00122 0.00000 -0.00469 -0.00562 1.85440 A26 2.10501 -0.00177 0.00000 0.00040 -0.00005 2.10495 A27 2.12255 -0.00125 0.00000 -0.04489 -0.04572 2.07683 A28 1.66730 -0.00154 0.00000 -0.03124 -0.03113 1.63617 A29 2.00407 0.00333 0.00000 0.06244 0.06212 2.06618 A30 1.66432 -0.00007 0.00000 -0.01513 -0.01518 1.64914 A31 1.68055 0.00080 0.00000 -0.00473 -0.00540 1.67515 A32 1.86379 0.00040 0.00000 0.01604 0.01607 1.87986 A33 1.77375 -0.00201 0.00000 -0.01536 -0.01560 1.75815 A34 1.48565 0.00030 0.00000 -0.00071 -0.00094 1.48471 A35 0.85470 0.00007 0.00000 0.00032 0.00036 0.85506 A36 1.59170 -0.00069 0.00000 -0.00586 -0.00568 1.58602 A37 2.34251 -0.00128 0.00000 -0.00963 -0.00984 2.33267 A38 1.23215 0.00227 0.00000 0.01847 0.01841 1.25056 A39 2.30554 -0.00028 0.00000 0.00749 0.00735 2.31290 A40 1.59256 -0.00180 0.00000 -0.01905 -0.01923 1.57332 A41 1.24858 -0.00107 0.00000 -0.00804 -0.00785 1.24073 A42 1.85477 0.00253 0.00000 0.04564 0.04580 1.90057 A43 2.18958 0.00281 0.00000 0.00328 0.00312 2.19270 A44 2.15555 -0.00507 0.00000 -0.05256 -0.05281 2.10274 A45 1.88517 -0.00005 0.00000 0.00368 0.00335 1.88852 A46 1.75255 0.00000 0.00000 -0.00344 -0.00340 1.74915 A47 1.48016 0.00008 0.00000 0.02289 0.02270 1.50286 A48 1.88884 -0.00379 0.00000 -0.03943 -0.03926 1.84958 A49 2.18637 0.00445 0.00000 0.04628 0.04590 2.23227 A50 2.12430 -0.00053 0.00000 -0.01664 -0.01700 2.10730 A51 1.90924 -0.00185 0.00000 -0.02370 -0.02380 1.88544 A52 2.34045 0.00250 0.00000 0.03255 0.03245 2.37290 A53 2.03339 -0.00065 0.00000 -0.00920 -0.00927 2.02412 A54 1.89559 0.00015 0.00000 0.00278 0.00265 1.89824 A55 2.34620 0.00164 0.00000 0.01348 0.01347 2.35967 A56 2.04133 -0.00179 0.00000 -0.01644 -0.01644 2.02489 A57 1.87611 0.00296 0.00000 0.01494 0.01462 1.89073 D1 -0.01915 0.00004 0.00000 -0.03888 -0.03863 -0.05779 D2 -2.96302 -0.00079 0.00000 -0.05275 -0.05278 -3.01580 D3 2.91898 0.00148 0.00000 0.05016 0.04996 2.96894 D4 -0.56474 0.00123 0.00000 0.06250 0.06228 -0.50246 D5 2.93386 -0.00046 0.00000 -0.01005 -0.00824 2.92562 D6 2.78550 -0.00052 0.00000 -0.02752 -0.02785 2.75765 D7 0.57205 -0.00133 0.00000 -0.00831 -0.00862 0.56343 D8 -2.92211 -0.00100 0.00000 0.01253 0.01222 -2.90989 D9 -2.77141 -0.00024 0.00000 0.00594 0.00592 -2.76549 D10 -0.51246 0.00072 0.00000 0.02089 0.02088 -0.49158 D11 1.58092 0.00129 0.00000 0.03738 0.03739 1.61832 D12 2.96757 0.00039 0.00000 0.00103 0.00101 2.96858 D13 0.99752 0.00123 0.00000 0.01965 0.01984 1.01735 D14 -0.94247 -0.00087 0.00000 -0.02967 -0.02962 -0.97209 D15 -0.04369 -0.00025 0.00000 0.00219 0.00246 -0.04123 D16 -2.22473 0.00092 0.00000 0.02447 0.02499 -2.19973 D17 -2.13960 0.00015 0.00000 -0.01029 -0.01022 -2.14982 D18 -2.62313 0.00035 0.00000 -0.01033 -0.01033 -2.63345 D19 0.00426 0.00088 0.00000 0.01431 0.01418 0.01844 D20 -0.01559 0.00086 0.00000 0.02512 0.02516 0.00957 D21 0.57745 -0.00219 0.00000 -0.04704 -0.04710 0.53035 D22 -2.89824 -0.00143 0.00000 0.00085 0.00222 -2.89602 D23 2.74223 -0.00071 0.00000 -0.02898 -0.02941 2.71281 D24 -1.03239 0.00291 0.00000 0.02515 0.02479 -1.00760 D25 0.94348 -0.00129 0.00000 -0.01866 -0.01882 0.92466 D26 1.08862 0.00083 0.00000 0.01768 0.01782 1.10644 D27 0.01259 -0.00036 0.00000 -0.02171 -0.02213 -0.00955 D28 -1.87041 0.00136 0.00000 -0.00177 -0.00248 -1.87289 D29 -0.49730 -0.00057 0.00000 -0.01619 -0.01629 -0.51359 D30 1.92664 0.00029 0.00000 0.03285 0.03243 1.95907 D31 -1.23224 0.00025 0.00000 0.00553 0.00513 -1.22710 D32 1.87040 0.00077 0.00000 0.04216 0.04202 1.91242 D33 -1.97457 0.00103 0.00000 -0.00569 -0.00591 -1.98048 D34 1.18011 0.00059 0.00000 0.01316 0.01331 1.19342 D35 -0.00151 -0.00032 0.00000 -0.01652 -0.01644 -0.01795 D36 0.01926 0.00000 0.00000 -0.01669 -0.01640 0.00287 D37 -3.10846 0.00000 0.00000 0.00473 0.00420 -3.10425 D38 -0.01120 0.00018 0.00000 0.02002 0.02019 0.00899 D39 3.11991 0.00055 0.00000 0.00515 0.00534 3.12525 Item Value Threshold Converged? Maximum Force 0.009308 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.071127 0.001800 NO RMS Displacement 0.019258 0.001200 NO Predicted change in Energy=-5.856726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525515 -0.688797 0.044280 2 6 0 0.465036 -0.614174 1.472346 3 6 0 1.123634 0.409262 2.108254 4 6 0 1.257385 1.739872 1.447573 5 6 0 1.262235 1.690651 -0.079654 6 6 0 1.188047 0.314356 -0.639219 7 1 0 0.142712 -1.590791 -0.462980 8 1 0 0.046995 -1.463075 2.038539 9 1 0 1.283246 0.382378 3.188747 10 1 0 0.402000 2.380240 1.775993 11 1 0 2.184940 2.269133 1.804521 12 1 0 2.167798 2.209101 -0.505542 13 1 0 0.369560 2.237708 -0.481403 14 1 0 1.420427 0.170048 -1.702297 15 6 0 3.134886 -0.246061 1.503754 16 6 0 3.167725 -0.283603 0.111329 17 6 0 3.140045 -1.644355 2.025157 18 1 0 3.490284 0.583824 2.130411 19 6 0 3.166435 -1.744519 -0.264714 20 1 0 3.564758 0.456482 -0.560256 21 8 0 3.156895 -2.521027 0.922094 22 8 0 3.171160 -2.169622 3.125433 23 8 0 3.199266 -2.367735 -1.310697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431293 0.000000 3 C 2.413186 1.373154 0.000000 4 C 2.898844 2.483941 1.491613 0.000000 5 C 2.493970 2.890752 2.539312 1.528028 0.000000 6 C 1.382908 2.417358 2.749866 2.528162 1.487550 7 H 1.103379 2.191612 3.402009 3.998253 3.488285 8 H 2.192159 1.102708 2.160939 3.474644 3.988676 9 H 3.407234 2.146768 1.092549 2.207973 3.520577 10 H 3.526057 3.010431 2.125066 1.117862 2.158463 11 H 3.821189 3.373703 2.162809 1.126005 2.176268 12 H 3.375974 3.844778 3.340901 2.205376 1.127038 13 H 2.977430 3.458249 3.258552 2.181060 1.121402 14 H 2.142198 3.406778 3.829571 3.523154 2.229401 15 C 3.022399 2.695291 2.200001 2.733513 3.124877 16 C 2.673938 3.044038 2.940422 3.086972 2.750462 17 C 3.416538 2.919339 2.879264 3.915482 4.367913 18 H 3.842051 3.319694 2.373182 2.605485 3.327710 19 C 2.860854 3.404793 3.800367 4.326359 3.931999 20 H 3.303653 3.858244 3.616941 3.316992 2.656268 21 O 3.324423 3.344393 3.758686 4.694627 4.725618 22 O 4.322706 3.532027 3.446398 4.664964 5.368266 23 O 3.435657 4.277419 4.869208 5.315203 4.662408 6 7 8 9 10 6 C 0.000000 7 H 2.180223 0.000000 8 H 3.410521 2.506606 0.000000 9 H 3.829754 4.304570 2.501398 0.000000 10 H 3.273988 4.566106 3.868596 2.600754 0.000000 11 H 3.284329 4.920495 4.307546 2.507783 1.786627 12 H 2.137250 4.306038 4.945202 4.215105 2.890109 13 H 2.096213 3.835258 4.488870 4.212727 2.262124 14 H 1.097707 2.503801 4.306653 4.897572 4.245073 15 C 2.948997 3.824847 3.361873 2.581222 3.800032 16 C 2.200000 3.345037 3.852823 3.669508 4.185260 17 C 3.840019 3.895857 3.098386 2.984843 4.874047 18 H 3.611614 4.760343 4.006803 2.455945 3.590295 19 C 2.879799 3.034114 3.887813 4.471743 5.368447 20 H 2.382265 3.988883 4.776305 4.389284 4.377435 21 O 3.788596 3.445152 3.469465 4.132558 5.686916 22 O 4.927016 4.731094 3.382448 3.175048 5.494587 23 O 3.418990 3.265699 4.687494 5.610636 6.316298 11 12 13 14 15 11 H 0.000000 12 H 2.310906 0.000000 13 H 2.919254 1.798627 0.000000 14 H 4.157934 2.479621 2.621092 0.000000 15 C 2.705376 3.316677 4.213904 3.659410 0.000000 16 C 3.217021 2.755713 3.812881 2.558923 1.393318 17 C 4.034389 4.711562 5.387842 4.488102 1.492352 18 H 2.156477 3.367305 4.392701 4.375520 1.098961 19 C 4.621089 4.084897 4.871098 2.963235 2.318157 20 H 3.283561 2.241910 3.658999 2.446315 2.222272 21 O 4.966790 5.038906 5.690747 4.140609 2.348251 22 O 4.734974 5.776151 6.346872 5.643235 2.516196 23 O 5.677498 4.760212 5.468552 3.123774 3.525163 16 17 18 19 20 16 C 0.000000 17 C 2.348436 0.000000 18 H 2.221074 2.257992 0.000000 19 C 1.508538 2.292212 3.355992 0.000000 20 H 1.075355 3.358312 2.694709 2.256194 0.000000 21 O 2.379817 1.409108 3.348325 1.418298 3.351012 22 O 3.555545 1.219623 2.945059 3.416699 4.542647 23 O 2.523243 3.413898 4.542864 1.218013 2.944986 21 22 23 21 O 0.000000 22 O 2.231230 0.000000 23 O 2.238448 4.440640 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 0.850953 0.729212 1.400528 2 6 0 0.852657 -0.701656 1.435378 3 6 0 1.306135 -1.388093 0.335963 4 6 0 2.387761 -0.811868 -0.514307 5 6 0 2.444149 0.715114 -0.518173 6 6 0 1.371860 1.360530 0.285841 7 1 0 0.339881 1.285322 2.204886 8 1 0 0.334779 -1.220694 2.259009 9 1 0 1.125678 -2.460976 0.235850 10 1 0 3.368117 -1.198959 -0.141912 11 1 0 2.299938 -1.182427 -1.573958 12 1 0 2.410639 1.125816 -1.567180 13 1 0 3.414812 1.061733 -0.076344 14 1 0 1.194161 2.435391 0.151459 15 6 0 -0.299728 -0.700069 -1.001135 16 6 0 -0.257706 0.692263 -1.032465 17 6 0 -1.504598 -1.130027 -0.232671 18 1 0 0.158253 -1.371234 -1.741072 19 6 0 -1.452510 1.161582 -0.240082 20 1 0 0.187670 1.323019 -1.780913 21 8 0 -2.173668 0.027360 0.212733 22 8 0 -2.032443 -2.193248 0.047368 23 8 0 -1.922360 2.246022 0.054512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577238 0.8463038 0.6408480 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.3198602987 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= 12.593617 Diff= 0.826D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.369365 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.261848 Diff=-0.892D+00 RMSDP= 0.245D-02. It= 4 PL= 0.364D-02 DiagD=F ESCF= -1.402478 Diff=-0.141D+00 RMSDP= 0.323D-03. It= 5 PL= 0.134D-02 DiagD=F ESCF= -1.362651 Diff= 0.398D-01 RMSDP= 0.167D-03. It= 6 PL= 0.707D-03 DiagD=F ESCF= -1.363232 Diff=-0.582D-03 RMSDP= 0.200D-03. It= 7 PL= 0.133D-03 DiagD=F ESCF= -1.363757 Diff=-0.524D-03 RMSDP= 0.421D-04. It= 8 PL= 0.867D-04 DiagD=F ESCF= -1.363563 Diff= 0.194D-03 RMSDP= 0.306D-04. 3-point extrapolation. It= 9 PL= 0.617D-04 DiagD=F ESCF= -1.363578 Diff=-0.148D-04 RMSDP= 0.777D-04. It= 10 PL= 0.250D-03 DiagD=F ESCF= -1.363584 Diff=-0.674D-05 RMSDP= 0.359D-04. It= 11 PL= 0.708D-04 DiagD=F ESCF= -1.363571 Diff= 0.132D-04 RMSDP= 0.263D-04. It= 12 PL= 0.515D-04 DiagD=F ESCF= -1.363582 Diff=-0.109D-04 RMSDP= 0.713D-04. It= 13 PL= 0.520D-05 DiagD=F ESCF= -1.363628 Diff=-0.464D-04 RMSDP= 0.849D-06. It= 14 PL= 0.398D-05 DiagD=F ESCF= -1.363595 Diff= 0.337D-04 RMSDP= 0.464D-06. It= 15 PL= 0.171D-05 DiagD=F ESCF= -1.363595 Diff=-0.391D-08 RMSDP= 0.429D-06. It= 16 PL= 0.296D-06 DiagD=F ESCF= -1.363595 Diff=-0.268D-08 RMSDP= 0.790D-07. Energy= -0.050112159173 NIter= 17. Dipole moment= 2.243062 -0.006516 -0.791241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005093789 0.007146458 0.016242899 2 6 -0.000757637 -0.007959427 -0.019856938 3 6 -0.010842779 0.009064751 -0.005797055 4 6 0.006925903 0.002056585 -0.005736429 5 6 0.004090089 -0.003933104 -0.001673311 6 6 -0.012261412 -0.009801466 0.005647141 7 1 0.002964638 0.001938577 0.001088635 8 1 0.001118785 0.000653881 -0.001533076 9 1 0.000368263 0.000775574 0.006525418 10 1 -0.004801592 0.001318125 0.002276502 11 1 -0.000860292 -0.001907285 -0.000038891 12 1 -0.001755758 0.000316617 0.004224194 13 1 -0.002465613 0.003132732 0.000922024 14 1 -0.000316255 0.003298158 -0.003502678 15 6 0.015437145 0.004090340 0.002835327 16 6 0.007950480 -0.029506420 0.013136076 17 6 0.000526007 0.001955707 -0.009843153 18 1 -0.001446103 -0.003370510 -0.000810959 19 6 0.000770722 0.006546674 0.010778316 20 1 0.002718438 0.008243637 -0.007276254 21 8 -0.000866631 0.003784778 -0.006776463 22 8 -0.001010573 0.002101808 0.000598692 23 8 -0.000392039 0.000053810 -0.001430018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029506420 RMS 0.007049259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019782593 RMS 0.003599033 Search for a local minimum. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1378363E-01 0.2113049E-01 0.6523102 Update second derivatives using D2CorL and points 19 20 Trust test=-1.83D-01 RLast= 2.55D-01 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.61381. Iteration 1 RMS(Cart)= 0.01175455 RMS(Int)= 0.00018906 Iteration 2 RMS(Cart)= 0.00020589 RMS(Int)= 0.00008864 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008864 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70475 -0.01978 -0.02740 0.00000 -0.02741 2.67734 R2 2.61332 -0.00688 -0.00701 0.00000 -0.00713 2.60619 R3 2.08508 -0.00311 -0.00403 0.00000 -0.00403 2.08106 R4 5.62653 0.00046 -0.00784 0.00000 -0.00774 5.61879 R5 2.59488 0.00434 0.01441 0.00000 0.01443 2.60932 R6 2.08382 -0.00171 -0.00348 0.00000 -0.00348 2.08034 R7 5.68889 0.00192 0.01058 0.00000 0.01060 5.69949 R8 2.81874 -0.00429 -0.00415 0.00000 -0.00421 2.81453 R9 2.06462 0.00635 0.01670 0.00000 0.01667 2.08129 R10 4.15740 0.01157 0.00000 0.00000 -0.00001 4.15739 R11 2.88755 -0.00664 -0.01436 0.00000 -0.01439 2.87316 R12 2.11245 0.00391 0.01455 0.00000 0.01454 2.12699 R13 2.12784 -0.00162 -0.00458 0.00000 -0.00458 2.12326 R14 5.16559 -0.00005 0.01487 0.00000 0.01491 5.18050 R15 2.81106 0.00078 0.00473 0.00000 0.00464 2.81571 R16 2.12979 -0.00286 -0.00833 0.00000 -0.00833 2.12146 R17 2.11914 0.00289 0.00938 0.00000 0.00932 2.12847 R18 2.07437 0.00289 0.00511 0.00000 0.00511 2.07948 R19 4.15740 0.01305 0.00000 0.00000 0.00000 4.15740 R20 4.87780 0.00040 -0.01089 0.00000 -0.01085 4.86696 R21 2.63299 -0.00358 -0.00433 0.00000 -0.00433 2.62866 R22 2.82014 -0.00627 -0.00253 0.00000 -0.00255 2.81759 R23 2.07674 -0.00348 -0.00954 0.00000 -0.00954 2.06720 R24 2.85072 -0.01073 -0.02820 0.00000 -0.02820 2.82252 R25 2.03213 0.01122 0.02489 0.00000 0.02489 2.05701 R26 2.66283 -0.00076 0.00147 0.00000 0.00150 2.66433 R27 2.30475 -0.00039 0.00004 0.00000 0.00004 2.30479 R28 2.68020 -0.00897 -0.01393 0.00000 -0.01389 2.66630 R29 2.30171 0.00119 0.00288 0.00000 0.00288 2.30459 A1 2.06639 0.00103 -0.00683 0.00000 -0.00666 2.05974 A2 2.07906 -0.00006 0.00276 0.00000 0.00311 2.08216 A3 2.13174 -0.00138 -0.00380 0.00000 -0.00346 2.12828 A4 2.07219 0.00043 -0.00483 0.00000 -0.00486 2.06733 A5 2.08080 -0.00105 0.00147 0.00000 0.00149 2.08229 A6 2.11509 0.00072 0.00182 0.00000 0.00184 2.11693 A7 2.09758 0.00106 0.00717 0.00000 0.00720 2.10477 A8 2.10565 0.00015 -0.00472 0.00000 -0.00473 2.10092 A9 1.66013 0.00051 0.01360 0.00000 0.01369 1.67382 A10 2.03409 -0.00117 -0.00587 0.00000 -0.00586 2.02823 A11 1.99791 -0.00313 -0.01278 0.00000 -0.01275 1.98516 A12 1.88838 -0.00108 0.00171 0.00000 0.00170 1.89008 A13 1.93131 -0.00005 -0.01371 0.00000 -0.01369 1.91762 A14 1.89075 0.00158 -0.00246 0.00000 -0.00244 1.88831 A15 1.90643 0.00168 0.01489 0.00000 0.01492 1.92135 A16 1.56576 -0.00060 0.00011 0.00000 0.00014 1.56590 A17 1.84205 0.00137 0.01428 0.00000 0.01430 1.85636 A18 2.78108 -0.00155 -0.00193 0.00000 -0.00194 2.77915 A19 1.33787 -0.00138 -0.01328 0.00000 -0.01328 1.32459 A20 1.98845 -0.00065 -0.00179 0.00000 -0.00175 1.98670 A21 1.94488 -0.00383 -0.02164 0.00000 -0.02163 1.92325 A22 1.91753 -0.00250 -0.01824 0.00000 -0.01810 1.89943 A23 1.90026 0.00341 0.02431 0.00000 0.02430 1.92456 A24 1.85135 0.00323 0.01498 0.00000 0.01502 1.86637 A25 1.85440 0.00079 0.00345 0.00000 0.00367 1.85807 A26 2.10495 0.00072 0.00003 0.00000 0.00014 2.10509 A27 2.07683 0.00257 0.02806 0.00000 0.02827 2.10510 A28 1.63617 0.00295 0.01911 0.00000 0.01909 1.65526 A29 2.06618 -0.00422 -0.03813 0.00000 -0.03806 2.02812 A30 1.64914 0.00035 0.00932 0.00000 0.00933 1.65847 A31 1.67515 0.00002 0.00331 0.00000 0.00347 1.67863 A32 1.87986 -0.00138 -0.00987 0.00000 -0.00987 1.86999 A33 1.75815 0.00012 0.00958 0.00000 0.00964 1.76779 A34 1.48471 0.00058 0.00057 0.00000 0.00063 1.48534 A35 0.85506 -0.00008 -0.00022 0.00000 -0.00023 0.85483 A36 1.58602 0.00123 0.00349 0.00000 0.00345 1.58947 A37 2.33267 -0.00098 0.00604 0.00000 0.00609 2.33876 A38 1.25056 0.00088 -0.01130 0.00000 -0.01129 1.23928 A39 2.31290 0.00012 -0.00451 0.00000 -0.00448 2.30842 A40 1.57332 0.00060 0.01181 0.00000 0.01185 1.58517 A41 1.24073 -0.00071 0.00482 0.00000 0.00477 1.24550 A42 1.90057 -0.00492 -0.02811 0.00000 -0.02815 1.87242 A43 2.19270 0.00391 -0.00192 0.00000 -0.00188 2.19083 A44 2.10274 0.00160 0.03241 0.00000 0.03247 2.13522 A45 1.88852 -0.00222 -0.00206 0.00000 -0.00198 1.88654 A46 1.74915 -0.00092 0.00209 0.00000 0.00208 1.75122 A47 1.50286 -0.00339 -0.01393 0.00000 -0.01389 1.48897 A48 1.84958 0.00396 0.02410 0.00000 0.02406 1.87364 A49 2.23227 -0.00077 -0.02818 0.00000 -0.02808 2.20419 A50 2.10730 -0.00020 0.01043 0.00000 0.01052 2.11782 A51 1.88544 0.00215 0.01461 0.00000 0.01463 1.90007 A52 2.37290 -0.00357 -0.01992 0.00000 -0.01990 2.35300 A53 2.02412 0.00146 0.00569 0.00000 0.00571 2.02983 A54 1.89824 0.00092 -0.00163 0.00000 -0.00160 1.89664 A55 2.35967 -0.00135 -0.00827 0.00000 -0.00827 2.35140 A56 2.02489 0.00048 0.01009 0.00000 0.01009 2.03498 A57 1.89073 -0.00206 -0.00897 0.00000 -0.00890 1.88183 D1 -0.05779 0.00236 0.02371 0.00000 0.02366 -0.03412 D2 -3.01580 0.00168 0.03240 0.00000 0.03241 -2.98339 D3 2.96894 -0.00173 -0.03067 0.00000 -0.03063 2.93831 D4 -0.50246 -0.00250 -0.03823 0.00000 -0.03819 -0.54064 D5 2.92562 0.00190 0.00506 0.00000 0.00464 2.93026 D6 2.75765 0.00162 0.01709 0.00000 0.01718 2.77483 D7 0.56343 -0.00014 0.00529 0.00000 0.00536 0.56879 D8 -2.90989 -0.00022 -0.00750 0.00000 -0.00743 -2.91732 D9 -2.76549 0.00036 -0.00363 0.00000 -0.00363 -2.76912 D10 -0.49158 0.00065 -0.01282 0.00000 -0.01282 -0.50440 D11 1.61832 -0.00017 -0.02295 0.00000 -0.02296 1.59536 D12 2.96858 0.00051 -0.00062 0.00000 -0.00061 2.96797 D13 1.01735 -0.00280 -0.01218 0.00000 -0.01222 1.00513 D14 -0.97209 0.00308 0.01818 0.00000 0.01817 -0.95392 D15 -0.04123 0.00013 -0.00151 0.00000 -0.00158 -0.04281 D16 -2.19973 -0.00088 -0.01534 0.00000 -0.01547 -2.21520 D17 -2.14982 0.00243 0.00627 0.00000 0.00626 -2.14356 D18 -2.63345 0.00136 0.00634 0.00000 0.00634 -2.62712 D19 0.01844 -0.00050 -0.00870 0.00000 -0.00867 0.00977 D20 0.00957 -0.00062 -0.01544 0.00000 -0.01545 -0.00589 D21 0.53035 0.00161 0.02891 0.00000 0.02893 0.55928 D22 -2.89602 -0.00168 -0.00136 0.00000 -0.00169 -2.89771 D23 2.71281 -0.00124 0.01806 0.00000 0.01816 2.73097 D24 -1.00760 -0.00088 -0.01522 0.00000 -0.01513 -1.02273 D25 0.92466 0.00239 0.01155 0.00000 0.01160 0.93626 D26 1.10644 0.00028 -0.01094 0.00000 -0.01097 1.09547 D27 -0.00955 0.00057 0.01359 0.00000 0.01368 0.00414 D28 -1.87289 0.00079 0.00152 0.00000 0.00169 -1.87120 D29 -0.51359 0.00026 0.01000 0.00000 0.01003 -0.50357 D30 1.95907 -0.00115 -0.01991 0.00000 -0.01981 1.93926 D31 -1.22710 0.00009 -0.00315 0.00000 -0.00305 -1.23016 D32 1.91242 -0.00237 -0.02579 0.00000 -0.02576 1.88666 D33 -1.98048 0.00269 0.00363 0.00000 0.00368 -1.97680 D34 1.19342 0.00058 -0.00817 0.00000 -0.00821 1.18521 D35 -0.01795 0.00117 0.01009 0.00000 0.01007 -0.00787 D36 0.00287 -0.00119 0.01006 0.00000 0.01000 0.01286 D37 -3.10425 -0.00200 -0.00258 0.00000 -0.00246 -3.10671 D38 0.00899 0.00004 -0.01239 0.00000 -0.01243 -0.00345 D39 3.12525 0.00165 -0.00328 0.00000 -0.00332 3.12192 Item Value Threshold Converged? Maximum Force 0.019783 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.043602 0.001800 NO RMS Displacement 0.011796 0.001200 NO Predicted change in Energy=-6.971401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504884 -0.687433 0.049166 2 6 0 0.454042 -0.613797 1.463123 3 6 0 1.126834 0.414482 2.092868 4 6 0 1.260366 1.745754 1.438533 5 6 0 1.264329 1.683522 -0.080598 6 6 0 1.192135 0.299025 -0.626562 7 1 0 0.143341 -1.596470 -0.456488 8 1 0 0.044360 -1.462248 2.032510 9 1 0 1.288734 0.389367 3.181985 10 1 0 0.393493 2.386815 1.761714 11 1 0 2.189010 2.260524 1.806046 12 1 0 2.164973 2.215724 -0.487906 13 1 0 0.363670 2.236915 -0.469448 14 1 0 1.429888 0.185005 -1.694916 15 6 0 3.143498 -0.245168 1.511559 16 6 0 3.170154 -0.306676 0.122148 17 6 0 3.148797 -1.647805 2.017205 18 1 0 3.491591 0.596561 2.117342 19 6 0 3.170718 -1.750604 -0.259891 20 1 0 3.559105 0.456786 -0.549216 21 8 0 3.154734 -2.529126 0.916723 22 8 0 3.173126 -2.163122 3.122368 23 8 0 3.199202 -2.358737 -1.316599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416786 0.000000 3 C 2.403696 1.380791 0.000000 4 C 2.901982 2.493641 1.489386 0.000000 5 C 2.492995 2.883976 2.520580 1.520411 0.000000 6 C 1.379138 2.396834 2.722663 2.522360 1.490007 7 H 1.101248 2.178782 3.392698 4.001164 3.486582 8 H 2.178549 1.100868 2.167374 3.481776 3.981134 9 H 3.404185 2.158132 1.101372 2.209121 3.509969 10 H 3.520829 3.016040 2.130153 1.125556 2.155712 11 H 3.822742 3.374823 2.149036 1.123580 2.178851 12 H 3.387132 3.839270 3.314001 2.179531 1.122630 13 H 2.973333 3.445223 3.235605 2.164647 1.126336 14 H 2.158379 3.400525 3.806810 3.504737 2.208842 15 C 3.049013 2.715034 2.199998 2.741403 3.128273 16 C 2.693319 3.044635 2.928986 3.097197 2.762999 17 C 3.433041 2.939027 2.889132 3.926484 4.364601 18 H 3.853105 3.334617 2.371883 2.599960 3.312571 19 C 2.886610 3.411954 3.794803 4.331121 3.931881 20 H 3.315955 3.851892 3.591425 3.301028 2.643952 21 O 3.341585 3.355707 3.763047 4.704840 4.723842 22 O 4.329174 3.542163 3.448365 4.666183 5.357161 23 O 3.452234 4.278735 4.859003 5.310055 4.648795 6 7 8 9 10 6 C 0.000000 7 H 2.172969 0.000000 8 H 3.389710 2.494579 0.000000 9 H 3.810843 4.300461 2.509629 0.000000 10 H 3.271172 4.566132 3.874341 2.609296 0.000000 11 H 3.280064 4.917339 4.302307 2.490971 1.800499 12 H 2.153921 4.315183 4.937305 4.191835 2.868486 13 H 2.113399 3.839733 4.477227 4.195490 2.236391 14 H 1.100412 2.522411 4.304281 4.883221 4.227337 15 C 2.945425 3.834080 3.370064 2.575482 3.814767 16 C 2.200000 3.340656 3.841278 3.658800 4.201538 17 C 3.822065 3.892885 3.110015 2.994431 4.892355 18 H 3.592359 4.758652 4.016130 2.455397 3.595789 19 C 2.872319 3.037666 3.887462 4.468539 5.377556 20 H 2.373482 3.986464 4.764602 4.368179 4.368811 21 O 3.772527 3.438610 3.472410 4.138957 5.701311 22 O 4.903160 4.723230 3.386472 3.173277 5.502697 23 O 3.401201 3.264831 4.687563 5.607069 6.314134 11 12 13 14 15 11 H 0.000000 12 H 2.294516 0.000000 13 H 2.917241 1.801522 0.000000 14 H 4.140142 2.474074 2.617045 0.000000 15 C 2.697455 3.318337 4.220494 3.661010 0.000000 16 C 3.223147 2.782994 3.833561 2.563591 1.391027 17 C 4.029990 4.708540 5.388081 4.482598 1.491005 18 H 2.135978 3.341994 4.377915 4.353540 1.093915 19 C 4.617466 4.098203 4.880956 2.972603 2.324890 20 H 3.267704 2.245267 3.658691 2.433117 2.216362 21 O 4.966313 5.046406 5.694440 4.142736 2.360174 22 O 4.719093 5.764091 6.336759 5.635495 2.504822 23 O 5.666478 4.762568 5.466070 3.121574 3.531113 16 17 18 19 20 16 C 0.000000 17 C 2.321707 0.000000 18 H 2.213585 2.272600 0.000000 19 C 1.493613 2.279520 3.356096 0.000000 20 H 1.088525 3.344274 2.671072 2.259895 0.000000 21 O 2.360269 1.409901 3.365245 1.410947 3.350845 22 O 3.528133 1.219643 2.954208 3.407323 4.526967 23 O 2.506350 3.409137 4.539959 1.219537 2.940337 21 22 23 21 O 0.000000 22 O 2.235882 0.000000 23 O 2.240254 4.443352 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 0.865851 0.731305 1.411118 2 6 0 0.866383 -0.685086 1.444566 3 6 0 1.315773 -1.369149 0.332500 4 6 0 2.394034 -0.800153 -0.522993 5 6 0 2.435309 0.719695 -0.525810 6 6 0 1.354376 1.352753 0.281001 7 1 0 0.337541 1.288810 2.200310 8 1 0 0.347512 -1.204921 2.264599 9 1 0 1.137731 -2.451648 0.234953 10 1 0 3.383551 -1.177858 -0.142110 11 1 0 2.291355 -1.185308 -1.573491 12 1 0 2.411148 1.106070 -1.579579 13 1 0 3.414912 1.057569 -0.084391 14 1 0 1.196027 2.429895 0.121012 15 6 0 -0.303217 -0.714360 -1.005452 16 6 0 -0.281919 0.676371 -1.024774 17 6 0 -1.507758 -1.128172 -0.230251 18 1 0 0.170040 -1.367637 -1.744306 19 6 0 -1.462586 1.150867 -0.242624 20 1 0 0.183829 1.303117 -1.783164 21 8 0 -2.177022 0.026909 0.223287 22 8 0 -2.020272 -2.197202 0.056167 23 8 0 -1.919097 2.244980 0.043357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603525 0.8448638 0.6420936 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.5799948355 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= 12.421446 Diff= 0.809D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.434843 Diff=-0.129D+02 RMSDP= 0.512D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.314757 Diff=-0.880D+00 RMSDP= 0.240D-02. It= 4 PL= 0.369D-02 DiagD=F ESCF= -1.451943 Diff=-0.137D+00 RMSDP= 0.276D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -1.412042 Diff= 0.399D-01 RMSDP= 0.118D-03. It= 6 PL= 0.741D-03 DiagD=F ESCF= -1.412398 Diff=-0.356D-03 RMSDP= 0.114D-03. It= 7 PL= 0.539D-04 DiagD=F ESCF= -1.412611 Diff=-0.214D-03 RMSDP= 0.105D-04. It= 8 PL= 0.356D-04 DiagD=F ESCF= -1.412511 Diff= 0.100D-03 RMSDP= 0.713D-05. It= 9 PL= 0.194D-04 DiagD=F ESCF= -1.412512 Diff=-0.854D-06 RMSDP= 0.118D-04. It= 10 PL= 0.407D-05 DiagD=F ESCF= -1.412513 Diff=-0.152D-05 RMSDP= 0.181D-05. It= 11 PL= 0.299D-05 DiagD=F ESCF= -1.412512 Diff= 0.713D-06 RMSDP= 0.132D-05. 3-point extrapolation. It= 12 PL= 0.222D-05 DiagD=F ESCF= -1.412512 Diff=-0.277D-07 RMSDP= 0.292D-05. It= 13 PL= 0.845D-05 DiagD=F ESCF= -1.412512 Diff=-0.176D-07 RMSDP= 0.162D-05. It= 14 PL= 0.263D-05 DiagD=F ESCF= -1.412512 Diff= 0.333D-07 RMSDP= 0.118D-05. It= 15 PL= 0.198D-05 DiagD=F ESCF= -1.412512 Diff=-0.220D-07 RMSDP= 0.292D-05. It= 16 PL= 0.431D-06 DiagD=F ESCF= -1.412512 Diff=-0.800D-07 RMSDP= 0.930D-07. Energy= -0.051909892885 NIter= 17. Dipole moment= 2.223979 -0.027995 -0.795126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397218 0.001379308 0.007123609 2 6 0.002197392 -0.001107512 -0.004678060 3 6 -0.013092761 0.002245486 0.002001232 4 6 0.001848725 0.000637086 0.000331806 5 6 0.000714804 -0.001331307 -0.002056902 6 6 -0.009109300 0.001954603 -0.003563512 7 1 0.000651734 0.000959285 -0.000281181 8 1 0.000290327 0.000326928 0.000056050 9 1 -0.000574373 0.000294868 0.000735162 10 1 -0.000374286 -0.000868950 0.001858490 11 1 -0.000593606 0.000407529 -0.000281865 12 1 -0.000027523 -0.000345752 0.000331345 13 1 0.000014524 0.000329856 -0.000501997 14 1 -0.000909014 0.000056071 -0.001612395 15 6 0.011053354 -0.001829198 -0.000742344 16 6 0.010324937 -0.006238461 0.001118486 17 6 -0.000578285 0.001469583 -0.000080470 18 1 0.000090631 -0.002656651 0.002118035 19 6 -0.000113577 0.002223172 0.001995151 20 1 0.000257904 0.001409953 -0.003058701 21 8 -0.000078539 0.001433707 -0.001418598 22 8 -0.000479924 -0.000179810 0.000391427 23 8 -0.000115928 -0.000569795 0.000215235 ------------------------------------------------------------------- Cartesian Forces: Max 0.013092761 RMS 0.003177405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012040313 RMS 0.001788163 Search for a local minimum. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 8 1 0.7038076E-03 0.3270247E-02 0.2152155 7 1 -0.6736394E-03 0.4596275E-02 0.1465620 6 1 -0.6205524E-04 0.8638575E-03 0.7183505E-01 5 1 -0.8866392E-04 0.7819275E-03 0.1133915 4 1 -0.7340456E-05 0.1738901E-03 0.4221318E-01 3 1 -0.8681011E-04 0.2987110E-03 0.2906157 2 1 0.3568335E-04 0.1158174E-03 0.3081000 Update second derivatives using D2CorL and points 15 14 16 18 17 20 19 21 RFO step: Lambda= 9.39936342D-05. Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.02726117 RMS(Int)= 0.00033955 Iteration 2 RMS(Cart)= 0.00046184 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010762 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000592 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67734 -0.00475 0.00000 -0.00706 -0.00701 2.67033 R2 2.60619 0.00019 0.00000 0.00077 0.00081 2.60700 R3 2.08106 -0.00088 0.00000 -0.00054 -0.00054 2.08052 R4 5.61879 0.00009 0.00000 0.00357 0.00358 5.62237 R5 2.60932 -0.00081 0.00000 -0.00193 -0.00182 2.60750 R6 2.08034 -0.00033 0.00000 0.00054 0.00054 2.08088 R7 5.69949 -0.00050 0.00000 -0.01230 -0.01244 5.68705 R8 2.81453 0.00010 0.00000 0.00001 0.00009 2.81463 R9 2.08129 0.00064 0.00000 0.00015 0.00023 2.08152 R10 4.15739 0.01204 0.00000 0.00000 0.00000 4.15739 R11 2.87316 0.00217 0.00000 0.00723 0.00718 2.88034 R12 2.12699 0.00063 0.00000 0.00277 0.00286 2.12985 R13 2.12326 -0.00040 0.00000 -0.00216 -0.00216 2.12110 R14 5.18050 -0.00003 0.00000 0.01416 0.01433 5.19483 R15 2.81571 -0.00059 0.00000 -0.00017 -0.00021 2.81549 R16 2.12146 -0.00031 0.00000 -0.00003 -0.00003 2.12143 R17 2.12847 0.00027 0.00000 -0.00165 -0.00165 2.12681 R18 2.07948 0.00136 0.00000 0.00416 0.00416 2.08364 R19 4.15740 0.01066 0.00000 0.00000 0.00000 4.15740 R20 4.86696 0.00007 0.00000 0.01410 0.01411 4.88106 R21 2.62866 0.00424 0.00000 0.00671 0.00679 2.63545 R22 2.81759 -0.00178 0.00000 0.00034 0.00039 2.81798 R23 2.06720 -0.00084 0.00000 -0.00348 -0.00348 2.06372 R24 2.82252 -0.00251 0.00000 -0.00565 -0.00565 2.81687 R25 2.05701 0.00297 0.00000 0.00574 0.00574 2.06275 R26 2.66433 -0.00043 0.00000 -0.00033 -0.00037 2.66395 R27 2.30479 0.00042 0.00000 0.00069 0.00069 2.30548 R28 2.66630 -0.00158 0.00000 -0.00101 -0.00109 2.66521 R29 2.30459 0.00009 0.00000 0.00073 0.00073 2.30532 A1 2.05974 0.00151 0.00000 0.00304 0.00298 2.06272 A2 2.08216 0.00006 0.00000 0.00693 0.00695 2.08912 A3 2.12828 -0.00166 0.00000 -0.01080 -0.01078 2.11750 A4 2.06733 0.00039 0.00000 0.00279 0.00267 2.07000 A5 2.08229 0.00015 0.00000 0.00388 0.00392 2.08621 A6 2.11693 -0.00039 0.00000 -0.00466 -0.00463 2.11231 A7 2.10477 0.00041 0.00000 0.00343 0.00338 2.10816 A8 2.10092 0.00012 0.00000 -0.00255 -0.00245 2.09848 A9 1.67382 -0.00003 0.00000 -0.01162 -0.01178 1.66204 A10 2.02823 -0.00046 0.00000 -0.00154 -0.00156 2.02667 A11 1.98516 -0.00089 0.00000 -0.00231 -0.00231 1.98285 A12 1.89008 -0.00101 0.00000 -0.01639 -0.01639 1.87370 A13 1.91762 0.00096 0.00000 0.01163 0.01164 1.92927 A14 1.88831 0.00103 0.00000 0.01399 0.01374 1.90205 A15 1.92135 0.00014 0.00000 -0.00325 -0.00317 1.91818 A16 1.56590 -0.00009 0.00000 -0.00311 -0.00313 1.56276 A17 1.85636 -0.00020 0.00000 -0.00406 -0.00385 1.85250 A18 2.77915 -0.00121 0.00000 -0.01829 -0.01831 2.76084 A19 1.32459 0.00043 0.00000 0.01662 0.01679 1.34138 A20 1.98670 -0.00015 0.00000 0.00162 0.00161 1.98831 A21 1.92325 0.00001 0.00000 -0.00405 -0.00404 1.91921 A22 1.89943 0.00070 0.00000 0.00432 0.00432 1.90375 A23 1.92456 -0.00019 0.00000 -0.00255 -0.00256 1.92199 A24 1.86637 0.00009 0.00000 -0.00116 -0.00117 1.86519 A25 1.85807 -0.00047 0.00000 0.00213 0.00214 1.86021 A26 2.10509 -0.00080 0.00000 -0.00302 -0.00300 2.10209 A27 2.10510 0.00018 0.00000 -0.00086 -0.00091 2.10419 A28 1.65526 0.00021 0.00000 0.00610 0.00599 1.66125 A29 2.02812 0.00038 0.00000 -0.00010 -0.00015 2.02797 A30 1.65847 0.00012 0.00000 -0.00926 -0.00922 1.64925 A31 1.67863 0.00043 0.00000 0.01552 0.01556 1.69419 A32 1.86999 -0.00029 0.00000 -0.00264 -0.00271 1.86728 A33 1.76779 -0.00120 0.00000 -0.02619 -0.02611 1.74167 A34 1.48534 0.00040 0.00000 0.01975 0.01964 1.50498 A35 0.85483 0.00000 0.00000 -0.00296 -0.00295 0.85188 A36 1.58947 0.00008 0.00000 -0.01001 -0.01005 1.57941 A37 2.33876 -0.00118 0.00000 -0.02996 -0.03027 2.30849 A38 1.23928 0.00174 0.00000 0.03636 0.03640 1.27568 A39 2.30842 -0.00015 0.00000 -0.00428 -0.00443 2.30399 A40 1.58517 -0.00087 0.00000 -0.01044 -0.01031 1.57487 A41 1.24550 -0.00090 0.00000 0.00601 0.00612 1.25162 A42 1.87242 -0.00040 0.00000 -0.00335 -0.00357 1.86885 A43 2.19083 0.00327 0.00000 0.01141 0.01148 2.20230 A44 2.13522 -0.00250 0.00000 -0.00540 -0.00535 2.12986 A45 1.88654 -0.00096 0.00000 0.00228 0.00211 1.88866 A46 1.75122 -0.00036 0.00000 -0.03268 -0.03287 1.71835 A47 1.48897 -0.00127 0.00000 0.00743 0.00740 1.49637 A48 1.87364 -0.00073 0.00000 0.00212 0.00211 1.87575 A49 2.20419 0.00236 0.00000 0.00666 0.00660 2.21079 A50 2.11782 -0.00044 0.00000 0.00016 0.00010 2.11792 A51 1.90007 -0.00034 0.00000 0.00031 0.00039 1.90046 A52 2.35300 0.00017 0.00000 0.00224 0.00218 2.35518 A53 2.02983 0.00018 0.00000 -0.00236 -0.00241 2.02741 A54 1.89664 0.00050 0.00000 -0.00025 -0.00026 1.89638 A55 2.35140 0.00044 0.00000 0.00559 0.00558 2.35698 A56 2.03498 -0.00092 0.00000 -0.00518 -0.00519 2.02979 A57 1.88183 0.00098 0.00000 0.00153 0.00147 1.88330 D1 -0.03412 0.00097 0.00000 0.02368 0.02373 -0.01040 D2 -2.98339 0.00017 0.00000 0.01271 0.01266 -2.97073 D3 2.93831 0.00021 0.00000 0.01723 0.01723 2.95554 D4 -0.54064 -0.00027 0.00000 -0.01030 -0.01028 -0.55093 D5 2.93026 0.00052 0.00000 0.00389 0.00387 2.93412 D6 2.77483 0.00032 0.00000 -0.00553 -0.00552 2.76931 D7 0.56879 -0.00088 0.00000 -0.01954 -0.01963 0.54916 D8 -2.91732 -0.00073 0.00000 -0.02208 -0.02205 -2.93937 D9 -2.76912 0.00000 0.00000 -0.00734 -0.00739 -2.77651 D10 -0.50440 0.00071 0.00000 0.00382 0.00389 -0.50051 D11 1.59536 0.00073 0.00000 0.00854 0.00832 1.60368 D12 2.96797 0.00046 0.00000 0.00650 0.00644 2.97441 D13 1.00513 -0.00035 0.00000 0.02167 0.02168 1.02681 D14 -0.95392 0.00068 0.00000 0.03712 0.03704 -0.91688 D15 -0.04281 -0.00009 0.00000 0.00784 0.00781 -0.03499 D16 -2.21520 0.00026 0.00000 0.01319 0.01317 -2.20203 D17 -2.14356 0.00104 0.00000 0.02023 0.02042 -2.12314 D18 -2.62712 0.00078 0.00000 -0.00065 -0.00070 -2.62782 D19 0.00977 0.00033 0.00000 0.01289 0.01293 0.02270 D20 -0.00589 0.00030 0.00000 -0.02569 -0.02535 -0.03124 D21 0.55928 -0.00071 0.00000 -0.00674 -0.00676 0.55252 D22 -2.89771 -0.00149 0.00000 -0.02044 -0.02042 -2.91813 D23 2.73097 -0.00095 0.00000 -0.01290 -0.01291 2.71806 D24 -1.02273 0.00141 0.00000 0.02498 0.02505 -0.99768 D25 0.93626 0.00014 0.00000 0.01410 0.01421 0.95047 D26 1.09547 0.00064 0.00000 0.02144 0.02149 1.11696 D27 0.00414 -0.00002 0.00000 -0.02290 -0.02299 -0.01886 D28 -1.87120 0.00112 0.00000 0.01233 0.01248 -1.85872 D29 -0.50357 -0.00025 0.00000 -0.01586 -0.01588 -0.51945 D30 1.93926 -0.00031 0.00000 0.00281 0.00268 1.94194 D31 -1.23016 0.00015 0.00000 0.01189 0.01196 -1.21820 D32 1.88666 -0.00046 0.00000 -0.02131 -0.02069 1.86597 D33 -1.97680 0.00170 0.00000 0.02612 0.02606 -1.95074 D34 1.18521 0.00062 0.00000 0.01612 0.01603 1.20124 D35 -0.00787 0.00027 0.00000 0.01573 0.01561 0.00773 D36 0.01286 -0.00045 0.00000 -0.00772 -0.00749 0.00537 D37 -3.10671 -0.00082 0.00000 -0.01497 -0.01488 -3.12159 D38 -0.00345 0.00014 0.00000 -0.00447 -0.00455 -0.00800 D39 3.12192 0.00102 0.00000 0.00360 0.00348 3.12541 Item Value Threshold Converged? Maximum Force 0.004749 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.154553 0.001800 NO RMS Displacement 0.027339 0.001200 NO Predicted change in Energy=-3.950688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517655 -0.699208 0.065974 2 6 0 0.482918 -0.622193 1.476522 3 6 0 1.139016 0.420820 2.097480 4 6 0 1.259724 1.748680 1.433677 5 6 0 1.265977 1.671837 -0.088581 6 6 0 1.197984 0.283008 -0.623665 7 1 0 0.156553 -1.608055 -0.439713 8 1 0 0.090161 -1.471537 2.056947 9 1 0 1.293852 0.407945 3.187962 10 1 0 0.381066 2.371611 1.765646 11 1 0 2.177048 2.286586 1.792903 12 1 0 2.170126 2.198547 -0.495212 13 1 0 0.368024 2.220112 -0.488254 14 1 0 1.418589 0.163755 -1.697384 15 6 0 3.156594 -0.239133 1.519698 16 6 0 3.185788 -0.288196 0.126245 17 6 0 3.111739 -1.647887 2.006641 18 1 0 3.524326 0.578046 2.143887 19 6 0 3.165642 -1.724620 -0.271539 20 1 0 3.570487 0.481646 -0.545215 21 8 0 3.114207 -2.515173 0.895303 22 8 0 3.091340 -2.180086 3.104259 23 8 0 3.192169 -2.327211 -1.331912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413076 0.000000 3 C 2.401576 1.379829 0.000000 4 C 2.900592 2.495256 1.489436 0.000000 5 C 2.491130 2.885361 2.521909 1.524209 0.000000 6 C 1.379564 2.396141 2.725270 2.526789 1.489894 7 H 1.100961 2.179540 3.393952 3.999281 3.480202 8 H 2.177893 1.101152 2.163967 3.482261 3.983295 9 H 3.402217 2.155881 1.101495 2.208224 3.511970 10 H 3.512474 3.009457 2.119007 1.127069 2.170463 11 H 3.827641 3.381001 2.156701 1.122439 2.178979 12 H 3.382688 3.832882 3.308407 2.179868 1.122612 13 H 2.975229 3.457202 3.243131 2.170528 1.125461 14 H 2.160051 3.401011 3.813821 3.512943 2.210395 15 C 3.047783 2.701322 2.199998 2.748985 3.132539 16 C 2.700277 3.039787 2.928779 3.093213 2.752009 17 C 3.375715 2.871197 2.859971 3.910872 4.337899 18 H 3.871585 3.337081 2.390937 2.646357 3.358636 19 C 2.859584 3.386454 3.784491 4.313248 3.895912 20 H 3.329828 3.852137 3.591600 3.295606 2.633598 21 O 3.275301 3.293155 3.737200 4.680748 4.681350 22 O 4.248298 3.446799 3.404392 4.645521 5.325739 23 O 3.428922 4.258454 4.850550 5.291098 4.609607 6 7 8 9 10 6 C 0.000000 7 H 2.166688 0.000000 8 H 3.389894 2.501271 0.000000 9 H 3.814878 4.303223 2.502104 0.000000 10 H 3.276953 4.555409 3.865135 2.590781 0.000000 11 H 3.288265 4.922926 4.306774 2.501102 1.798199 12 H 2.151941 4.306713 4.930446 4.188065 2.888281 13 H 2.111763 3.834310 4.492608 4.201865 2.259024 14 H 1.102615 2.512724 4.305102 4.893035 4.235996 15 C 2.950048 3.835816 3.348204 2.582948 3.818380 16 C 2.200001 3.352402 3.835468 3.665807 4.198651 17 C 3.782767 3.836582 3.027138 2.987755 4.865287 18 H 3.627431 4.774507 4.000230 2.468611 3.638684 19 C 2.833062 3.016039 3.865810 4.474324 5.355660 20 H 2.382096 4.004114 4.764330 4.373226 4.368576 21 O 3.716045 3.369399 3.403447 4.136979 5.666411 22 O 4.852736 4.636802 3.256683 3.152122 5.464011 23 O 3.360302 3.244715 4.673222 5.613728 6.290953 11 12 13 14 15 11 H 0.000000 12 H 2.289819 0.000000 13 H 2.912157 1.802244 0.000000 14 H 4.154969 2.480000 2.606585 0.000000 15 C 2.722757 3.312894 4.225621 3.678667 0.000000 16 C 3.228747 2.757113 3.822173 2.579316 1.394622 17 C 4.049618 4.684118 5.358534 4.457421 1.491212 18 H 2.203964 3.380048 4.425696 4.400127 1.092071 19 C 4.618334 4.053680 4.840924 2.941291 2.327076 20 H 3.265927 2.216137 3.644349 2.461546 2.225915 21 O 4.974016 5.004396 5.646120 4.095583 2.360513 22 O 4.744127 5.742583 6.299551 5.598881 2.506470 23 O 5.664103 4.714565 5.419013 3.079621 3.534546 16 17 18 19 20 16 C 0.000000 17 C 2.321666 0.000000 18 H 2.221680 2.268004 0.000000 19 C 1.490621 2.280109 3.356368 0.000000 20 H 1.091563 3.355195 2.691225 2.259736 0.000000 21 O 2.357117 1.409703 3.360828 1.410368 3.356219 22 O 3.529410 1.220007 2.952470 3.407196 4.542363 23 O 2.506760 3.407916 4.542249 1.219923 2.941376 21 22 23 21 O 0.000000 22 O 2.234344 0.000000 23 O 2.236492 4.439756 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 0.819220 0.694047 1.425197 2 6 0 0.827683 -0.718979 1.416730 3 6 0 1.317699 -1.369960 0.303161 4 6 0 2.404082 -0.765305 -0.516951 5 6 0 2.417058 0.758512 -0.484904 6 6 0 1.314754 1.355254 0.320458 7 1 0 0.276823 1.231504 2.218331 8 1 0 0.294619 -1.269679 2.207368 9 1 0 1.165425 -2.454212 0.182745 10 1 0 3.383721 -1.148800 -0.112569 11 1 0 2.342612 -1.124676 -1.578527 12 1 0 2.394001 1.164082 -1.531441 13 1 0 3.383246 1.108563 -0.025986 14 1 0 1.152678 2.438788 0.196171 15 6 0 -0.293966 -0.709223 -1.040696 16 6 0 -0.276855 0.685292 -1.042604 17 6 0 -1.479834 -1.131526 -0.241263 18 1 0 0.161503 -1.360602 -1.789612 19 6 0 -1.452260 1.148394 -0.251457 20 1 0 0.198567 1.330362 -1.783797 21 8 0 -2.151088 0.018400 0.221716 22 8 0 -1.974548 -2.203520 0.066152 23 8 0 -1.916699 2.235824 0.048545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591235 0.8586504 0.6501867 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 422.6777554158 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= 12.492073 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.437610 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.324682 Diff=-0.887D+00 RMSDP= 0.242D-02. It= 4 PL= 0.383D-02 DiagD=F ESCF= -1.463369 Diff=-0.139D+00 RMSDP= 0.287D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.423475 Diff= 0.399D-01 RMSDP= 0.128D-03. It= 6 PL= 0.737D-03 DiagD=F ESCF= -1.423877 Diff=-0.403D-03 RMSDP= 0.136D-03. It= 7 PL= 0.112D-03 DiagD=F ESCF= -1.424155 Diff=-0.278D-03 RMSDP= 0.189D-04. It= 8 PL= 0.632D-04 DiagD=F ESCF= -1.424030 Diff= 0.125D-03 RMSDP= 0.135D-04. It= 9 PL= 0.444D-04 DiagD=F ESCF= -1.424033 Diff=-0.297D-05 RMSDP= 0.263D-04. It= 10 PL= 0.583D-05 DiagD=F ESCF= -1.424040 Diff=-0.707D-05 RMSDP= 0.266D-05. It= 11 PL= 0.446D-05 DiagD=F ESCF= -1.424036 Diff= 0.396D-05 RMSDP= 0.194D-05. 3-point extrapolation. It= 12 PL= 0.325D-05 DiagD=F ESCF= -1.424036 Diff=-0.593D-07 RMSDP= 0.408D-05. It= 13 PL= 0.121D-04 DiagD=F ESCF= -1.424037 Diff=-0.429D-07 RMSDP= 0.240D-05. It= 14 PL= 0.390D-05 DiagD=F ESCF= -1.424036 Diff= 0.798D-07 RMSDP= 0.176D-05. It= 15 PL= 0.290D-05 DiagD=F ESCF= -1.424036 Diff=-0.486D-07 RMSDP= 0.433D-05. It= 16 PL= 0.566D-06 DiagD=F ESCF= -1.424037 Diff=-0.175D-06 RMSDP= 0.151D-06. It= 17 PL= 0.325D-06 DiagD=F ESCF= -1.424037 Diff= 0.119D-06 RMSDP= 0.109D-06. It= 18 PL= 0.236D-06 DiagD=F ESCF= -1.424037 Diff=-0.193D-09 RMSDP= 0.195D-06. It= 19 PL= 0.715D-07 DiagD=F ESCF= -1.424037 Diff=-0.428D-09 RMSDP= 0.285D-07. Energy= -0.052333404505 NIter= 20. Dipole moment= 2.223755 -0.022371 -0.807741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314355 0.000215835 0.003235172 2 6 -0.000213731 -0.001132481 -0.002400485 3 6 -0.010102628 0.003533186 0.002657102 4 6 -0.000193486 -0.000059367 -0.001561011 5 6 0.001066973 -0.000538360 0.000553011 6 6 -0.009547651 0.003147041 -0.003721708 7 1 0.000262024 0.000203844 0.000220780 8 1 0.000117204 0.000126227 -0.000192334 9 1 -0.000040032 0.000180966 0.000718321 10 1 0.000177515 -0.000465414 -0.000158695 11 1 0.000131828 -0.000542428 0.000139428 12 1 -0.000222126 0.000068013 0.000242239 13 1 -0.000264669 0.000730002 -0.000055736 14 1 -0.000602019 0.000071129 0.000046589 15 6 0.009655605 -0.003618851 -0.004718412 16 6 0.010634455 -0.002961436 0.002709567 17 6 0.000304874 0.000596317 0.000152056 18 1 -0.000634003 -0.001011737 0.001686281 19 6 -0.000656020 0.000496960 0.001688632 20 1 0.000138934 -0.000121039 -0.000953770 21 8 0.000192491 0.000700094 -0.000427803 22 8 -0.000113461 0.000262260 0.000287375 23 8 0.000222278 0.000119240 -0.000146598 ------------------------------------------------------------------- Cartesian Forces: Max 0.010634455 RMS 0.002768530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011101197 RMS 0.001485019 Search for a local minimum. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.5824015E-04 0.8041107E-03 0.7242802E-01 Update second derivatives using D2CorL and points 21 22 Trust test= 1.07D+00 RLast= 1.35D-01 DXMaxT set to 7.07D-02 RFO step: Lambda= 3.69061039D-05. Quartic linear search produced a step of 0.09563. Iteration 1 RMS(Cart)= 0.01426288 RMS(Int)= 0.00011018 Iteration 2 RMS(Cart)= 0.00012906 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004706 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000409 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67033 -0.00271 -0.00067 -0.00774 -0.00842 2.66190 R2 2.60700 0.00045 0.00008 0.00143 0.00151 2.60851 R3 2.08052 -0.00036 -0.00005 -0.00022 -0.00027 2.08024 R4 5.62237 0.00041 0.00034 0.02086 0.02118 5.64355 R5 2.60750 0.00023 -0.00017 -0.00341 -0.00358 2.60392 R6 2.08088 -0.00024 0.00005 -0.00093 -0.00088 2.08000 R7 5.68705 -0.00017 -0.00119 0.00779 0.00658 5.69363 R8 2.81463 0.00004 0.00001 0.00464 0.00470 2.81932 R9 2.08152 0.00046 0.00002 0.00120 0.00125 2.08278 R10 4.15739 0.01110 0.00000 0.00000 0.00000 4.15740 R11 2.88034 -0.00120 0.00069 -0.00499 -0.00432 2.87601 R12 2.12985 -0.00034 0.00027 -0.00018 0.00011 2.12996 R13 2.12110 -0.00011 -0.00021 0.00031 0.00010 2.12120 R14 5.19483 -0.00060 0.00137 -0.03792 -0.03657 5.15826 R15 2.81549 -0.00048 -0.00002 -0.00456 -0.00458 2.81091 R16 2.12143 -0.00023 0.00000 -0.00046 -0.00046 2.12097 R17 2.12681 0.00035 -0.00016 0.00168 0.00153 2.12834 R18 2.08364 -0.00017 0.00040 0.00121 0.00161 2.08525 R19 4.15740 0.01101 0.00000 0.00000 0.00000 4.15740 R20 4.88106 0.00016 0.00135 0.01265 0.01396 4.89502 R21 2.63545 0.00064 0.00065 -0.00043 0.00027 2.63573 R22 2.81798 -0.00111 0.00004 -0.00523 -0.00519 2.81280 R23 2.06372 -0.00001 -0.00033 -0.00096 -0.00129 2.06242 R24 2.81687 -0.00101 -0.00054 0.00010 -0.00043 2.81644 R25 2.06275 0.00055 0.00055 0.00302 0.00357 2.06632 R26 2.66395 -0.00046 -0.00004 -0.00305 -0.00312 2.66084 R27 2.30548 0.00015 0.00007 0.00048 0.00054 2.30602 R28 2.66521 -0.00061 -0.00010 -0.00177 -0.00190 2.66331 R29 2.30532 0.00007 0.00007 0.00061 0.00068 2.30600 A1 2.06272 0.00077 0.00028 0.01011 0.01036 2.07308 A2 2.08912 -0.00043 0.00066 -0.00149 -0.00083 2.08829 A3 2.11750 -0.00037 -0.00103 -0.00987 -0.01090 2.10660 A4 2.07000 -0.00042 0.00026 -0.00716 -0.00693 2.06307 A5 2.08621 0.00016 0.00037 0.00406 0.00444 2.09065 A6 2.11231 0.00030 -0.00044 0.00256 0.00213 2.11443 A7 2.10816 0.00006 0.00032 0.00124 0.00156 2.10971 A8 2.09848 -0.00002 -0.00023 0.00383 0.00361 2.10208 A9 1.66204 0.00025 -0.00113 0.00633 0.00513 1.66717 A10 2.02667 -0.00002 -0.00015 -0.00354 -0.00370 2.02296 A11 1.98285 0.00024 -0.00022 0.00709 0.00685 1.98969 A12 1.87370 -0.00013 -0.00157 -0.00034 -0.00189 1.87181 A13 1.92927 -0.00047 0.00111 -0.01343 -0.01233 1.91693 A14 1.90205 -0.00017 0.00131 -0.00081 0.00042 1.90247 A15 1.91818 0.00024 -0.00030 0.00396 0.00367 1.92185 A16 1.56276 0.00021 -0.00030 -0.00100 -0.00136 1.56140 A17 1.85250 0.00029 -0.00037 0.00338 0.00309 1.85559 A18 2.76084 0.00002 -0.00175 0.00854 0.00673 2.76757 A19 1.34138 -0.00052 0.00161 -0.01738 -0.01568 1.32570 A20 1.98831 -0.00032 0.00015 -0.00587 -0.00575 1.98256 A21 1.91921 0.00002 -0.00039 -0.00329 -0.00367 1.91554 A22 1.90375 -0.00022 0.00041 -0.00304 -0.00263 1.90111 A23 1.92199 0.00034 -0.00024 0.00743 0.00719 1.92918 A24 1.86519 0.00029 -0.00011 0.00907 0.00897 1.87416 A25 1.86021 -0.00009 0.00020 -0.00403 -0.00385 1.85636 A26 2.10209 -0.00015 -0.00029 0.00130 0.00106 2.10315 A27 2.10419 -0.00007 -0.00009 -0.01382 -0.01394 2.09025 A28 1.66125 0.00020 0.00057 0.00726 0.00779 1.66904 A29 2.02797 0.00011 -0.00001 0.00962 0.00955 2.03753 A30 1.64925 0.00005 -0.00088 -0.00848 -0.00937 1.63988 A31 1.69419 0.00008 0.00149 0.00991 0.01149 1.70568 A32 1.86728 0.00001 -0.00026 0.01052 0.01031 1.87759 A33 1.74167 -0.00013 -0.00250 -0.01719 -0.01970 1.72197 A34 1.50498 -0.00051 0.00188 -0.01593 -0.01412 1.49086 A35 0.85188 0.00013 -0.00028 0.00311 0.00279 0.85467 A36 1.57941 -0.00004 -0.00096 0.00730 0.00639 1.58581 A37 2.30849 0.00000 -0.00289 -0.00992 -0.01291 2.29559 A38 1.27568 0.00032 0.00348 -0.01413 -0.01070 1.26497 A39 2.30399 0.00010 -0.00042 0.00916 0.00878 2.31277 A40 1.57487 -0.00030 -0.00099 -0.01636 -0.01731 1.55756 A41 1.25162 -0.00111 0.00059 -0.01757 -0.01694 1.23469 A42 1.86885 0.00046 -0.00034 0.00817 0.00782 1.87667 A43 2.20230 0.00164 0.00110 0.01032 0.01127 2.21357 A44 2.12986 -0.00191 -0.00051 -0.00922 -0.00992 2.11994 A45 1.88866 -0.00058 0.00020 -0.01087 -0.01077 1.87789 A46 1.71835 0.00029 -0.00314 -0.00819 -0.01147 1.70688 A47 1.49637 0.00011 0.00071 0.01601 0.01672 1.51309 A48 1.87575 -0.00077 0.00020 -0.00975 -0.00960 1.86615 A49 2.21079 0.00128 0.00063 0.01264 0.01328 2.22406 A50 2.11792 -0.00043 0.00001 -0.00229 -0.00227 2.11565 A51 1.90046 -0.00024 0.00004 -0.00256 -0.00253 1.89793 A52 2.35518 -0.00029 0.00021 -0.00159 -0.00139 2.35379 A53 2.02741 0.00054 -0.00023 0.00424 0.00399 2.03141 A54 1.89638 0.00051 -0.00003 0.00572 0.00570 1.90208 A55 2.35698 -0.00047 0.00053 -0.00328 -0.00277 2.35421 A56 2.02979 -0.00004 -0.00050 -0.00251 -0.00303 2.02676 A57 1.88330 0.00004 0.00014 -0.00149 -0.00137 1.88192 D1 -0.01040 0.00025 0.00227 0.00338 0.00564 -0.00476 D2 -2.97073 0.00001 0.00121 0.00641 0.00763 -2.96310 D3 2.95554 -0.00003 0.00165 -0.00550 -0.00387 2.95167 D4 -0.55093 -0.00006 -0.00098 0.00358 0.00262 -0.54831 D5 2.93412 0.00030 0.00037 0.01155 0.01182 2.94594 D6 2.76931 0.00023 -0.00053 0.01168 0.01114 2.78045 D7 0.54916 -0.00036 -0.00188 -0.01005 -0.01190 0.53726 D8 -2.93937 -0.00028 -0.00211 -0.00557 -0.00767 -2.94705 D9 -2.77651 -0.00013 -0.00071 -0.01299 -0.01369 -2.79020 D10 -0.50051 0.00009 0.00037 0.00371 0.00411 -0.49640 D11 1.60368 -0.00007 0.00080 0.00686 0.00759 1.61127 D12 2.97441 0.00001 0.00062 -0.00196 -0.00128 2.97313 D13 1.02681 0.00006 0.00207 -0.00402 -0.00200 1.02482 D14 -0.91688 -0.00040 0.00354 -0.00933 -0.00572 -0.92260 D15 -0.03499 0.00006 0.00075 0.00286 0.00362 -0.03137 D16 -2.20203 -0.00016 0.00126 -0.00003 0.00124 -2.20079 D17 -2.12314 0.00019 0.00195 -0.00071 0.00129 -2.12184 D18 -2.62782 -0.00011 -0.00007 -0.00359 -0.00371 -2.63152 D19 0.02270 -0.00003 0.00124 -0.00286 -0.00159 0.02111 D20 -0.03124 0.00014 -0.00242 0.02270 0.02037 -0.01087 D21 0.55252 -0.00033 -0.00065 -0.00999 -0.01063 0.54189 D22 -2.91813 -0.00070 -0.00195 -0.02200 -0.02396 -2.94209 D23 2.71806 -0.00028 -0.00123 -0.01288 -0.01414 2.70392 D24 -0.99768 0.00044 0.00240 0.00469 0.00702 -0.99067 D25 0.95047 -0.00044 0.00136 -0.01249 -0.01102 0.93945 D26 1.11696 0.00033 0.00206 0.00578 0.00775 1.12472 D27 -0.01886 0.00010 -0.00220 0.00502 0.00282 -0.01604 D28 -1.85872 0.00034 0.00119 0.02300 0.02410 -1.83462 D29 -0.51945 0.00002 -0.00152 -0.00163 -0.00314 -0.52259 D30 1.94194 -0.00018 0.00026 0.00036 0.00060 1.94254 D31 -1.21820 0.00007 0.00114 0.00653 0.00766 -1.21054 D32 1.86597 0.00014 -0.00198 0.00661 0.00462 1.87059 D33 -1.95074 0.00036 0.00249 0.00559 0.00802 -1.94272 D34 1.20124 0.00044 0.00153 0.01513 0.01663 1.21788 D35 0.00773 -0.00038 0.00149 -0.01233 -0.01077 -0.00303 D36 0.00537 0.00005 -0.00072 -0.00100 -0.00172 0.00365 D37 -3.12159 -0.00014 -0.00142 -0.00581 -0.00725 -3.12885 D38 -0.00800 0.00019 -0.00044 0.00793 0.00750 -0.00049 D39 3.12541 0.00012 0.00033 0.00040 0.00069 3.12610 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.051947 0.001800 NO RMS Displacement 0.014291 0.001200 NO Predicted change in Energy=-1.573526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518523 -0.699765 0.072006 2 6 0 0.482800 -0.634430 1.478656 3 6 0 1.136024 0.408261 2.098981 4 6 0 1.263954 1.736696 1.432104 5 6 0 1.274687 1.667691 -0.088214 6 6 0 1.197854 0.281341 -0.621788 7 1 0 0.164764 -1.607703 -0.440146 8 1 0 0.096024 -1.487996 2.056015 9 1 0 1.290040 0.400458 3.190297 10 1 0 0.388213 2.363393 1.764882 11 1 0 2.185301 2.260960 1.801230 12 1 0 2.183829 2.192546 -0.485325 13 1 0 0.384136 2.231044 -0.485753 14 1 0 1.396375 0.152410 -1.699565 15 6 0 3.157810 -0.227558 1.508967 16 6 0 3.194284 -0.276013 0.115519 17 6 0 3.105458 -1.629964 2.005002 18 1 0 3.505196 0.588877 2.144485 19 6 0 3.157522 -1.715313 -0.269628 20 1 0 3.588315 0.483075 -0.565773 21 8 0 3.103824 -2.501333 0.898960 22 8 0 3.075855 -2.152596 3.107317 23 8 0 3.180196 -2.324789 -1.326563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408619 0.000000 3 C 2.391162 1.377936 0.000000 4 C 2.888231 2.496920 1.491922 0.000000 5 C 2.490442 2.895155 2.527689 1.521921 0.000000 6 C 1.380366 2.400376 2.724429 2.518115 1.487471 7 H 1.100816 2.174904 3.384468 3.987298 3.476203 8 H 2.176260 1.100688 2.163154 3.485967 3.993159 9 H 3.395506 2.156929 1.102158 2.208496 3.514932 10 H 3.502249 3.012942 2.119761 1.127126 2.168824 11 H 3.812382 3.374291 2.149914 1.122491 2.179721 12 H 3.383685 3.839598 3.310620 2.174972 1.122368 13 H 2.986436 3.475569 3.250957 2.167172 1.126271 14 H 2.152973 3.399239 3.816044 3.512100 2.215251 15 C 3.041984 2.705945 2.200000 2.729632 3.112733 16 C 2.709457 3.055937 2.939181 3.083921 2.739406 17 C 3.360651 2.854200 2.835818 3.879917 4.313677 18 H 3.856940 3.327865 2.376483 2.616896 3.335260 19 C 2.848222 3.373268 3.769128 4.289273 3.875912 20 H 3.351044 3.882361 3.622187 3.311455 2.642774 21 O 3.257803 3.269731 3.711876 4.650834 4.658435 22 O 4.226557 3.417792 3.367147 4.606075 5.296246 23 O 3.417777 4.242937 4.835551 5.270473 4.593949 6 7 8 9 10 6 C 0.000000 7 H 2.160730 0.000000 8 H 3.393407 2.499975 0.000000 9 H 3.815059 4.298729 2.505698 0.000000 10 H 3.269045 4.547712 3.873414 2.588091 0.000000 11 H 3.281000 4.906413 4.299379 2.488466 1.800372 12 H 2.154872 4.303552 4.935963 4.185766 2.883896 13 H 2.117070 3.845281 4.513851 4.205360 2.254526 14 H 1.103466 2.490181 4.299561 4.897303 4.231693 15 C 2.939477 3.829121 3.355964 2.590335 3.801209 16 C 2.200000 3.355615 3.851447 3.679404 4.190573 17 C 3.767236 3.824516 3.013212 2.970400 4.836112 18 H 3.615339 4.760648 3.992954 2.456856 3.606743 19 C 2.819742 2.999543 3.851371 4.464869 5.333306 20 H 2.399613 4.013457 4.791136 4.404197 4.382716 21 O 3.699821 3.351098 3.378237 4.118303 5.638256 22 O 4.832926 4.621240 3.228981 3.116746 5.423995 23 O 3.349373 3.223783 4.653405 5.603720 6.271463 11 12 13 14 15 11 H 0.000000 12 H 2.287580 0.000000 13 H 2.911251 1.800105 0.000000 14 H 4.162205 2.501323 2.611262 0.000000 15 C 2.687733 3.283708 4.209145 3.679905 0.000000 16 C 3.208723 2.734194 3.813633 2.590473 1.394767 17 C 4.003436 4.654323 5.340116 4.452150 1.488468 18 H 2.157732 3.351667 4.399532 4.406172 1.091388 19 C 4.587419 4.033109 4.828263 2.938494 2.318796 20 H 3.275978 2.213898 3.650831 2.489864 2.234922 21 O 4.933275 4.979472 5.631122 4.087795 2.354798 22 O 4.688116 5.708157 6.274696 5.589260 2.503441 23 O 5.639326 4.701781 5.411149 3.075331 3.526912 16 17 18 19 20 16 C 0.000000 17 C 2.326203 0.000000 18 H 2.227421 2.258873 0.000000 19 C 1.490394 2.276826 3.355311 0.000000 20 H 1.093450 3.362584 2.713596 2.259689 0.000000 21 O 2.360934 1.408053 3.355865 1.409365 3.359593 22 O 3.533617 1.220295 2.937185 3.406119 4.549832 23 O 2.505450 3.404070 4.543485 1.220281 2.937595 21 22 23 21 O 0.000000 22 O 2.235898 0.000000 23 O 2.233821 4.438449 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 0.811053 0.687021 1.426850 2 6 0 0.812705 -0.721591 1.422628 3 6 0 1.306154 -1.368937 0.310801 4 6 0 2.389109 -0.757621 -0.513414 5 6 0 2.403683 0.763987 -0.486239 6 6 0 1.306409 1.355453 0.325381 7 1 0 0.264170 1.228601 2.213874 8 1 0 0.273150 -1.271353 2.208857 9 1 0 1.160406 -2.454262 0.185981 10 1 0 3.370529 -1.141260 -0.113352 11 1 0 2.315093 -1.124100 -1.571810 12 1 0 2.376247 1.162369 -1.535167 13 1 0 3.377452 1.112063 -0.040029 14 1 0 1.146666 2.442850 0.226967 15 6 0 -0.286605 -0.696772 -1.049828 16 6 0 -0.275145 0.697937 -1.055329 17 6 0 -1.463658 -1.132176 -0.249511 18 1 0 0.180377 -1.357722 -1.782085 19 6 0 -1.446184 1.144583 -0.248825 20 1 0 0.186393 1.355827 -1.796812 21 8 0 -2.138710 0.010498 0.220823 22 8 0 -1.944185 -2.210950 0.057833 23 8 0 -1.916558 2.227413 0.059905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570256 0.8671616 0.6560367 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.4555595799 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= 12.452177 Diff= 0.812D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.444522 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.325778 Diff=-0.881D+00 RMSDP= 0.241D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.463083 Diff=-0.137D+00 RMSDP= 0.286D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -1.423479 Diff= 0.396D-01 RMSDP= 0.129D-03. It= 6 PL= 0.709D-03 DiagD=F ESCF= -1.423878 Diff=-0.399D-03 RMSDP= 0.137D-03. It= 7 PL= 0.643D-04 DiagD=F ESCF= -1.424156 Diff=-0.277D-03 RMSDP= 0.215D-04. It= 8 PL= 0.468D-04 DiagD=F ESCF= -1.424036 Diff= 0.120D-03 RMSDP= 0.155D-04. It= 9 PL= 0.322D-04 DiagD=F ESCF= -1.424040 Diff=-0.383D-05 RMSDP= 0.306D-04. It= 10 PL= 0.715D-05 DiagD=F ESCF= -1.424049 Diff=-0.944D-05 RMSDP= 0.317D-05. It= 11 PL= 0.563D-05 DiagD=F ESCF= -1.424044 Diff= 0.527D-05 RMSDP= 0.231D-05. 3-point extrapolation. It= 12 PL= 0.407D-05 DiagD=F ESCF= -1.424044 Diff=-0.838D-07 RMSDP= 0.529D-05. It= 13 PL= 0.156D-04 DiagD=F ESCF= -1.424044 Diff=-0.489D-07 RMSDP= 0.278D-05. It= 14 PL= 0.477D-05 DiagD=F ESCF= -1.424044 Diff= 0.933D-07 RMSDP= 0.204D-05. It= 15 PL= 0.355D-05 DiagD=F ESCF= -1.424044 Diff=-0.654D-07 RMSDP= 0.542D-05. It= 16 PL= 0.484D-06 DiagD=F ESCF= -1.424044 Diff=-0.269D-06 RMSDP= 0.811D-07. It= 17 PL= 0.249D-06 DiagD=F ESCF= -1.424044 Diff= 0.192D-06 RMSDP= 0.560D-07. Energy= -0.052333688377 NIter= 18. Dipole moment= 2.208318 -0.008916 -0.809886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047376 -0.001426909 -0.002402980 2 6 -0.000130817 -0.000862016 0.000161329 3 6 -0.009562169 0.006967839 0.003594693 4 6 -0.000916636 -0.000614153 0.002042845 5 6 0.000648609 0.001005612 0.000677340 6 6 -0.010627026 0.001767026 -0.004677409 7 1 -0.000437826 -0.000290949 0.000103443 8 1 -0.000272331 -0.000069610 -0.000030699 9 1 -0.000009300 -0.000072681 0.000255962 10 1 0.000325368 -0.000351033 -0.000143029 11 1 -0.000103616 0.000534592 -0.000326103 12 1 0.000036606 -0.000266693 -0.000410085 13 1 -0.000116630 -0.000063188 -0.000336898 14 1 0.000373474 0.001005075 0.000590182 15 6 0.010410954 -0.000521929 -0.003680977 16 6 0.009416532 -0.004130245 0.004295150 17 6 -0.000161191 -0.000230361 0.000983984 18 1 0.000902473 -0.000324991 0.001052129 19 6 0.001157140 -0.000820158 -0.001661343 20 1 -0.000980685 -0.000773402 0.000544360 21 8 -0.000106816 -0.000697730 -0.000319802 22 8 0.000206355 0.000005589 -0.000061612 23 8 -0.000099844 0.000230316 -0.000250479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010627026 RMS 0.002865450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011344993 RMS 0.001541729 Search for a local minimum. Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3170081E-03 0.6953954E-03 0.4558674 Update second derivatives using D2CorL and points 22 23 Trust test= 1.80D-03 RLast= 1.02D-01 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.991 Quartic linear search produced a step of -0.49388. Iteration 1 RMS(Cart)= 0.00706600 RMS(Int)= 0.00002669 Iteration 2 RMS(Cart)= 0.00003085 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66190 0.00162 0.00416 0.00000 0.00416 2.66607 R2 2.60851 -0.00002 -0.00075 0.00000 -0.00075 2.60776 R3 2.08024 0.00033 0.00014 0.00000 0.00014 2.08038 R4 5.64355 0.00022 -0.01046 0.00000 -0.01045 5.63309 R5 2.60392 0.00227 0.00177 0.00000 0.00177 2.60569 R6 2.08000 0.00013 0.00043 0.00000 0.00043 2.08043 R7 5.69363 0.00028 -0.00325 0.00000 -0.00325 5.69038 R8 2.81932 -0.00141 -0.00232 0.00000 -0.00233 2.81699 R9 2.08278 0.00018 -0.00062 0.00000 -0.00062 2.08215 R10 4.15740 0.01124 0.00000 0.00000 -0.00001 4.15739 R11 2.87601 0.00074 0.00214 0.00000 0.00214 2.87815 R12 2.12996 -0.00066 -0.00005 0.00000 -0.00005 2.12991 R13 2.12120 0.00006 -0.00005 0.00000 -0.00005 2.12115 R14 5.15826 0.00025 0.01806 0.00000 0.01807 5.17633 R15 2.81091 0.00097 0.00226 0.00000 0.00226 2.81317 R16 2.12097 0.00005 0.00023 0.00000 0.00023 2.12120 R17 2.12834 0.00005 -0.00076 0.00000 -0.00076 2.12758 R18 2.08525 -0.00063 -0.00079 0.00000 -0.00079 2.08445 R19 4.15740 0.01134 0.00000 0.00000 0.00000 4.15740 R20 4.89502 0.00018 -0.00689 0.00000 -0.00688 4.88814 R21 2.63573 0.00051 -0.00014 0.00000 -0.00015 2.63558 R22 2.81280 0.00102 0.00256 0.00000 0.00256 2.81536 R23 2.06242 0.00066 0.00064 0.00000 0.00064 2.06306 R24 2.81644 0.00062 0.00021 0.00000 0.00021 2.81665 R25 2.06632 -0.00123 -0.00176 0.00000 -0.00176 2.06456 R26 2.66084 0.00143 0.00154 0.00000 0.00155 2.66238 R27 2.30602 -0.00006 -0.00027 0.00000 -0.00027 2.30575 R28 2.66331 0.00053 0.00094 0.00000 0.00094 2.66425 R29 2.30600 0.00010 -0.00033 0.00000 -0.00033 2.30566 A1 2.07308 -0.00121 -0.00512 0.00000 -0.00511 2.06797 A2 2.08829 0.00030 0.00041 0.00000 0.00041 2.08870 A3 2.10660 0.00095 0.00538 0.00000 0.00538 2.11199 A4 2.06307 0.00073 0.00342 0.00000 0.00343 2.06650 A5 2.09065 -0.00049 -0.00219 0.00000 -0.00219 2.08846 A6 2.11443 -0.00021 -0.00105 0.00000 -0.00105 2.11338 A7 2.10971 -0.00015 -0.00077 0.00000 -0.00077 2.10895 A8 2.10208 -0.00015 -0.00178 0.00000 -0.00178 2.10030 A9 1.66717 -0.00056 -0.00253 0.00000 -0.00252 1.66466 A10 2.02296 0.00032 0.00183 0.00000 0.00183 2.02480 A11 1.98969 -0.00028 -0.00338 0.00000 -0.00338 1.98632 A12 1.87181 0.00006 0.00093 0.00000 0.00093 1.87274 A13 1.91693 0.00061 0.00609 0.00000 0.00610 1.92303 A14 1.90247 0.00029 -0.00021 0.00000 -0.00019 1.90228 A15 1.92185 -0.00049 -0.00181 0.00000 -0.00181 1.92004 A16 1.56140 -0.00038 0.00067 0.00000 0.00069 1.56209 A17 1.85559 -0.00016 -0.00153 0.00000 -0.00154 1.85405 A18 2.76757 0.00002 -0.00333 0.00000 -0.00331 2.76426 A19 1.32570 0.00050 0.00774 0.00000 0.00773 1.33342 A20 1.98256 0.00069 0.00284 0.00000 0.00285 1.98541 A21 1.91554 0.00018 0.00181 0.00000 0.00181 1.91735 A22 1.90111 0.00028 0.00130 0.00000 0.00130 1.90241 A23 1.92918 -0.00052 -0.00355 0.00000 -0.00355 1.92563 A24 1.87416 -0.00070 -0.00443 0.00000 -0.00443 1.86973 A25 1.85636 0.00002 0.00190 0.00000 0.00191 1.85827 A26 2.10315 0.00024 -0.00052 0.00000 -0.00053 2.10262 A27 2.09025 0.00093 0.00688 0.00000 0.00689 2.09714 A28 1.66904 0.00015 -0.00385 0.00000 -0.00384 1.66520 A29 2.03753 -0.00110 -0.00472 0.00000 -0.00470 2.03282 A30 1.63988 -0.00031 0.00463 0.00000 0.00463 1.64451 A31 1.70568 -0.00006 -0.00568 0.00000 -0.00570 1.69998 A32 1.87759 -0.00002 -0.00509 0.00000 -0.00511 1.87249 A33 1.72197 0.00055 0.00973 0.00000 0.00973 1.73171 A34 1.49086 0.00052 0.00697 0.00000 0.00699 1.49785 A35 0.85467 -0.00019 -0.00138 0.00000 -0.00137 0.85331 A36 1.58581 0.00027 -0.00316 0.00000 -0.00317 1.58264 A37 2.29559 0.00014 0.00637 0.00000 0.00639 2.30198 A38 1.26497 0.00115 0.00529 0.00000 0.00530 1.27028 A39 2.31277 0.00000 -0.00434 0.00000 -0.00435 2.30842 A40 1.55756 0.00057 0.00855 0.00000 0.00854 1.56610 A41 1.23469 0.00022 0.00837 0.00000 0.00836 1.24304 A42 1.87667 -0.00093 -0.00386 0.00000 -0.00386 1.87281 A43 2.21357 0.00111 -0.00556 0.00000 -0.00553 2.20804 A44 2.11994 -0.00061 0.00490 0.00000 0.00495 2.12489 A45 1.87789 0.00029 0.00532 0.00000 0.00534 1.88323 A46 1.70688 0.00008 0.00567 0.00000 0.00570 1.71258 A47 1.51309 -0.00138 -0.00826 0.00000 -0.00826 1.50483 A48 1.86615 0.00126 0.00474 0.00000 0.00476 1.87091 A49 2.22406 -0.00036 -0.00656 0.00000 -0.00656 2.21750 A50 2.11565 -0.00047 0.00112 0.00000 0.00112 2.11677 A51 1.89793 0.00019 0.00125 0.00000 0.00125 1.89918 A52 2.35379 -0.00008 0.00069 0.00000 0.00069 2.35448 A53 2.03141 -0.00012 -0.00197 0.00000 -0.00197 2.02944 A54 1.90208 -0.00072 -0.00282 0.00000 -0.00282 1.89926 A55 2.35421 0.00000 0.00137 0.00000 0.00137 2.35558 A56 2.02676 0.00073 0.00150 0.00000 0.00150 2.02826 A57 1.88192 0.00020 0.00068 0.00000 0.00068 1.88261 D1 -0.00476 0.00003 -0.00278 0.00000 -0.00278 -0.00754 D2 -2.96310 -0.00016 -0.00377 0.00000 -0.00377 -2.96687 D3 2.95167 0.00036 0.00191 0.00000 0.00192 2.95359 D4 -0.54831 0.00025 -0.00129 0.00000 -0.00130 -0.54961 D5 2.94594 0.00025 -0.00584 0.00000 -0.00581 2.94013 D6 2.78045 -0.00001 -0.00550 0.00000 -0.00550 2.77496 D7 0.53726 0.00011 0.00588 0.00000 0.00587 0.54313 D8 -2.94705 0.00025 0.00379 0.00000 0.00379 -2.94326 D9 -2.79020 0.00028 0.00676 0.00000 0.00676 -2.78344 D10 -0.49640 0.00003 -0.00203 0.00000 -0.00203 -0.49843 D11 1.61127 0.00026 -0.00375 0.00000 -0.00373 1.60753 D12 2.97313 -0.00002 0.00063 0.00000 0.00062 2.97374 D13 1.02482 -0.00036 0.00099 0.00000 0.00100 1.02581 D14 -0.92260 0.00043 0.00283 0.00000 0.00281 -0.91979 D15 -0.03137 0.00030 -0.00179 0.00000 -0.00179 -0.03316 D16 -2.20079 0.00034 -0.00061 0.00000 -0.00062 -2.20141 D17 -2.12184 0.00020 -0.00064 0.00000 -0.00065 -2.12249 D18 -2.63152 0.00000 0.00183 0.00000 0.00184 -2.62968 D19 0.02111 -0.00019 0.00079 0.00000 0.00078 0.02189 D20 -0.01087 -0.00036 -0.01006 0.00000 -0.01008 -0.02094 D21 0.54189 0.00017 0.00525 0.00000 0.00525 0.54714 D22 -2.94209 0.00056 0.01183 0.00000 0.01183 -2.93026 D23 2.70392 0.00051 0.00698 0.00000 0.00699 2.71091 D24 -0.99067 -0.00098 -0.00346 0.00000 -0.00344 -0.99411 D25 0.93945 0.00050 0.00544 0.00000 0.00542 0.94487 D26 1.12472 -0.00076 -0.00383 0.00000 -0.00381 1.12091 D27 -0.01604 -0.00017 -0.00139 0.00000 -0.00140 -0.01743 D28 -1.83462 -0.00088 -0.01190 0.00000 -0.01188 -1.84649 D29 -0.52259 0.00009 0.00155 0.00000 0.00155 -0.52104 D30 1.94254 0.00048 -0.00030 0.00000 -0.00030 1.94225 D31 -1.21054 -0.00011 -0.00378 0.00000 -0.00377 -1.21432 D32 1.87059 0.00008 -0.00228 0.00000 -0.00227 1.86832 D33 -1.94272 -0.00013 -0.00396 0.00000 -0.00394 -1.94667 D34 1.21788 -0.00027 -0.00822 0.00000 -0.00821 1.20967 D35 -0.00303 0.00055 0.00532 0.00000 0.00530 0.00226 D36 0.00365 -0.00019 0.00085 0.00000 0.00086 0.00451 D37 -3.12885 0.00028 0.00358 0.00000 0.00359 -3.12526 D38 -0.00049 -0.00021 -0.00371 0.00000 -0.00371 -0.00420 D39 3.12610 -0.00011 -0.00034 0.00000 -0.00034 3.12576 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.025689 0.001800 NO RMS Displacement 0.007062 0.001200 NO Predicted change in Energy=-7.886954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518069 -0.699473 0.069012 2 6 0 0.482831 -0.628384 1.477601 3 6 0 1.137482 0.414459 2.098244 4 6 0 1.261855 1.742609 1.432888 5 6 0 1.270375 1.669747 -0.088397 6 6 0 1.197905 0.282172 -0.622732 7 1 0 0.160675 -1.607868 -0.439951 8 1 0 0.093095 -1.479871 2.056475 9 1 0 1.291907 0.404142 3.189147 10 1 0 0.384683 2.367457 1.765279 11 1 0 2.181241 2.273625 1.797139 12 1 0 2.177064 2.195529 -0.490205 13 1 0 0.376153 2.225674 -0.487011 14 1 0 1.407353 0.158005 -1.698568 15 6 0 3.157234 -0.233272 1.514263 16 6 0 3.190095 -0.282029 0.120815 17 6 0 3.108601 -1.638824 2.005825 18 1 0 3.514671 0.583563 2.144250 19 6 0 3.161535 -1.719946 -0.270570 20 1 0 3.579529 0.482394 -0.555642 21 8 0 3.108976 -2.508192 0.897169 22 8 0 3.083562 -2.166190 3.105838 23 8 0 3.186093 -2.326033 -1.329206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410823 0.000000 3 C 2.396310 1.378871 0.000000 4 C 2.894330 2.496094 1.490688 0.000000 5 C 2.490772 2.890325 2.524838 1.523053 0.000000 6 C 1.379969 2.398300 2.724860 2.522407 1.488667 7 H 1.100888 2.177196 3.389158 3.993222 3.478187 8 H 2.177070 1.100917 2.163555 3.484141 3.988302 9 H 3.398829 2.156410 1.101827 2.208358 3.513476 10 H 3.507304 3.011222 2.119381 1.127097 2.169646 11 H 3.819932 3.377626 2.153276 1.122465 2.179356 12 H 3.383197 3.836296 3.309533 2.177391 1.122489 13 H 2.980904 3.466515 3.247101 2.168832 1.125869 14 H 2.156486 3.400177 3.815021 3.512572 2.212867 15 C 3.044879 2.703680 2.199997 2.739195 3.122537 16 C 2.704933 3.047968 2.934032 3.088496 2.745637 17 C 3.368157 2.862634 2.847775 3.895230 4.325677 18 H 3.864249 3.332460 2.383641 2.631465 3.346845 19 C 2.853873 3.379803 3.776739 4.301145 3.885832 20 H 3.340590 3.867486 3.607122 3.303636 2.638241 21 O 3.266513 3.281344 3.724414 4.665637 4.669793 22 O 4.237373 3.432172 3.385591 4.625591 5.310857 23 O 3.423311 4.250624 4.842986 5.280692 4.601721 6 7 8 9 10 6 C 0.000000 7 H 2.163680 0.000000 8 H 3.391689 2.500618 0.000000 9 H 3.814988 4.300956 2.503917 0.000000 10 H 3.272971 4.551530 3.869335 2.589414 0.000000 11 H 3.284602 4.914596 4.303062 2.494708 1.799289 12 H 2.153427 4.305134 4.933261 4.186908 2.886069 13 H 2.114449 3.839881 4.503388 4.203656 2.256764 14 H 1.103046 2.501326 4.302355 4.895271 4.233883 15 C 2.944724 3.832471 3.352156 2.586692 3.809703 16 C 2.200001 3.354056 3.843568 3.672684 4.194565 17 C 3.774956 3.830541 3.020117 2.978983 4.850555 18 H 3.621385 4.767574 3.996580 2.462658 3.622530 19 C 2.826365 3.007726 3.858510 4.469553 5.344385 20 H 2.390967 4.008883 4.777956 4.388939 4.375749 21 O 3.707887 3.360202 3.390718 4.127541 5.652198 22 O 4.842770 4.628997 3.242698 3.134258 5.443805 23 O 3.354807 3.234144 4.663203 5.608681 6.281129 11 12 13 14 15 11 H 0.000000 12 H 2.288680 0.000000 13 H 2.911698 1.801166 0.000000 14 H 4.158692 2.490803 2.608927 0.000000 15 C 2.705017 3.298135 4.217336 3.679330 0.000000 16 C 3.218574 2.745517 3.817891 2.584947 1.394689 17 C 4.026265 4.669067 5.349285 4.454814 1.489824 18 H 2.180558 3.365706 4.412523 4.403311 1.091725 19 C 4.602718 4.043311 4.834575 2.939904 2.322897 20 H 3.270978 2.214954 3.647650 2.475855 2.230476 21 O 4.953425 4.991819 5.638596 4.091697 2.357625 22 O 4.715807 5.725195 6.287058 5.594094 2.504938 23 O 5.651603 4.708140 5.415080 3.077464 3.530694 16 17 18 19 20 16 C 0.000000 17 C 2.323962 0.000000 18 H 2.224610 2.263418 0.000000 19 C 1.490504 2.278455 3.355922 0.000000 20 H 1.092518 3.358937 2.702566 2.259709 0.000000 21 O 2.359049 1.408871 3.358385 1.409862 3.357929 22 O 3.531541 1.220152 2.944767 3.406663 4.546144 23 O 2.506098 3.405979 4.542974 1.220104 2.939465 21 22 23 21 O 0.000000 22 O 2.235135 0.000000 23 O 2.235145 4.439108 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 0.815161 0.690527 1.426018 2 6 0 0.820127 -0.720273 1.419749 3 6 0 1.311836 -1.369466 0.307070 4 6 0 2.396486 -0.761499 -0.515162 5 6 0 2.410325 0.761205 -0.485631 6 6 0 1.310598 1.355348 0.322900 7 1 0 0.270520 1.230111 2.216062 8 1 0 0.283771 -1.270460 2.208188 9 1 0 1.162821 -2.454263 0.184458 10 1 0 3.377022 -1.145099 -0.112983 11 1 0 2.328635 -1.124502 -1.575140 12 1 0 2.385047 1.163102 -1.533400 13 1 0 3.380390 1.110250 -0.033167 14 1 0 1.149720 2.440915 0.211668 15 6 0 -0.290276 -0.702943 -1.045325 16 6 0 -0.275976 0.691667 -1.049074 17 6 0 -1.471706 -1.131837 -0.245420 18 1 0 0.171012 -1.359261 -1.785814 19 6 0 -1.449179 1.146501 -0.250122 20 1 0 0.192446 1.343215 -1.790465 21 8 0 -2.144848 0.014454 0.221286 22 8 0 -1.959288 -2.207262 0.061987 23 8 0 -1.916584 2.231634 0.054300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580493 0.8629304 0.6531283 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.0681548649 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= 12.461915 Diff= 0.813D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.446798 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.328191 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.326D-02 DiagD=F ESCF= -1.465051 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.425633 Diff= 0.394D-01 RMSDP= 0.126D-03. It= 6 PL= 0.668D-03 DiagD=F ESCF= -1.426020 Diff=-0.387D-03 RMSDP= 0.131D-03. It= 7 PL= 0.575D-04 DiagD=F ESCF= -1.426279 Diff=-0.259D-03 RMSDP= 0.207D-04. It= 8 PL= 0.434D-04 DiagD=F ESCF= -1.426169 Diff= 0.110D-03 RMSDP= 0.150D-04. It= 9 PL= 0.298D-04 DiagD=F ESCF= -1.426172 Diff=-0.358D-05 RMSDP= 0.316D-04. It= 10 PL= 0.591D-05 DiagD=F ESCF= -1.426182 Diff=-0.988D-05 RMSDP= 0.263D-05. It= 11 PL= 0.519D-05 DiagD=F ESCF= -1.426176 Diff= 0.589D-05 RMSDP= 0.190D-05. 3-point extrapolation. It= 12 PL= 0.365D-05 DiagD=F ESCF= -1.426176 Diff=-0.572D-07 RMSDP= 0.417D-05. It= 13 PL= 0.137D-04 DiagD=F ESCF= -1.426176 Diff=-0.373D-07 RMSDP= 0.233D-05. It= 14 PL= 0.448D-05 DiagD=F ESCF= -1.426176 Diff= 0.703D-07 RMSDP= 0.171D-05. It= 15 PL= 0.311D-05 DiagD=F ESCF= -1.426176 Diff=-0.458D-07 RMSDP= 0.430D-05. It= 16 PL= 0.413D-06 DiagD=F ESCF= -1.426177 Diff=-0.172D-06 RMSDP= 0.126D-06. It= 17 PL= 0.309D-06 DiagD=F ESCF= -1.426176 Diff= 0.118D-06 RMSDP= 0.892D-07. Energy= -0.052412045073 NIter= 18. Dipole moment= 2.215927 -0.015677 -0.808856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130896 -0.000622542 0.000405944 2 6 -0.000165008 -0.000988122 -0.001125694 3 6 -0.009819249 0.005268410 0.003118064 4 6 -0.000548683 -0.000344204 0.000259273 5 6 0.000855593 0.000237189 0.000618134 6 6 -0.010082671 0.002450945 -0.004198625 7 1 -0.000091854 -0.000044626 0.000162157 8 1 -0.000080345 0.000028075 -0.000111161 9 1 -0.000024526 0.000053290 0.000485447 10 1 0.000251375 -0.000406811 -0.000152955 11 1 0.000014622 -0.000007921 -0.000097163 12 1 -0.000091589 -0.000103449 -0.000087783 13 1 -0.000187700 0.000328794 -0.000196434 14 1 -0.000111707 0.000544106 0.000330902 15 6 0.010017044 -0.002051618 -0.004176045 16 6 0.010011130 -0.003546002 0.003504072 17 6 0.000067217 0.000180640 0.000565737 18 1 0.000133797 -0.000667244 0.001355505 19 6 0.000264011 -0.000160269 -0.000001541 20 1 -0.000428897 -0.000458673 -0.000195655 21 8 0.000042028 -0.000000797 -0.000373116 22 8 0.000047066 0.000135118 0.000106536 23 8 0.000059241 0.000175709 -0.000195597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010082671 RMS 0.002732970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011168509 RMS 0.001442792 Search for a local minimum. Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9858837E-06 0.2469086E-05 0.3992910 Update second derivatives using D2CorL and points 23 24 RFO step: Lambda= 7.67348444D-06. Quartic linear search produced a step of 0.00917. Iteration 1 RMS(Cart)= 0.00547400 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66607 -0.00054 0.00004 -0.00084 -0.00080 2.66526 R2 2.60776 0.00021 -0.00001 -0.00019 -0.00020 2.60757 R3 2.08038 -0.00001 0.00000 -0.00008 -0.00008 2.08030 R4 5.63309 0.00031 -0.00010 0.01382 0.01371 5.64681 R5 2.60569 0.00125 0.00002 0.00178 0.00180 2.60749 R6 2.08043 -0.00005 0.00000 0.00001 0.00002 2.08045 R7 5.69038 0.00006 -0.00003 -0.00101 -0.00103 5.68935 R8 2.81699 -0.00070 -0.00002 -0.00263 -0.00265 2.81434 R9 2.08215 0.00032 -0.00001 0.00140 0.00140 2.08355 R10 4.15739 0.01115 0.00000 0.00000 0.00000 4.15739 R11 2.87815 -0.00023 0.00002 0.00034 0.00036 2.87852 R12 2.12991 -0.00050 0.00000 -0.00105 -0.00105 2.12885 R13 2.12115 -0.00002 0.00000 0.00010 0.00009 2.12125 R14 5.17633 -0.00018 0.00017 -0.00346 -0.00330 5.17303 R15 2.81317 0.00025 0.00002 0.00118 0.00121 2.81438 R16 2.12120 -0.00009 0.00000 -0.00004 -0.00004 2.12116 R17 2.12758 0.00020 -0.00001 0.00029 0.00029 2.12787 R18 2.08445 -0.00041 -0.00001 -0.00038 -0.00039 2.08406 R19 4.15740 0.01117 0.00000 0.00000 0.00000 4.15740 R20 4.88814 0.00017 -0.00006 0.00938 0.00931 4.89745 R21 2.63558 0.00057 0.00000 -0.00094 -0.00095 2.63463 R22 2.81536 -0.00004 0.00002 0.00062 0.00064 2.81600 R23 2.06306 0.00033 0.00001 0.00137 0.00138 2.06444 R24 2.81665 -0.00019 0.00000 -0.00001 -0.00001 2.81663 R25 2.06456 -0.00035 -0.00002 -0.00046 -0.00048 2.06408 R26 2.66238 0.00049 0.00001 0.00076 0.00077 2.66315 R27 2.30575 0.00004 0.00000 0.00004 0.00004 2.30579 R28 2.66425 -0.00004 0.00001 -0.00088 -0.00087 2.66338 R29 2.30566 0.00008 0.00000 0.00012 0.00012 2.30578 A1 2.06797 -0.00023 -0.00005 -0.00002 -0.00007 2.06789 A2 2.08870 -0.00006 0.00000 0.00018 0.00019 2.08889 A3 2.11199 0.00030 0.00005 0.00012 0.00017 2.11215 A4 2.06650 0.00016 0.00003 0.00073 0.00076 2.06725 A5 2.08846 -0.00017 -0.00002 -0.00021 -0.00023 2.08822 A6 2.11338 0.00004 -0.00001 -0.00005 -0.00006 2.11332 A7 2.10895 -0.00004 -0.00001 0.00120 0.00119 2.11013 A8 2.10030 -0.00009 -0.00002 -0.00053 -0.00054 2.09976 A9 1.66466 -0.00016 -0.00002 -0.00338 -0.00341 1.66125 A10 2.02480 0.00015 0.00002 -0.00084 -0.00082 2.02398 A11 1.98632 -0.00003 -0.00003 0.00021 0.00017 1.98649 A12 1.87274 -0.00003 0.00001 -0.00172 -0.00171 1.87103 A13 1.92303 0.00007 0.00006 0.00003 0.00009 1.92311 A14 1.90228 0.00006 0.00000 0.00270 0.00270 1.90497 A15 1.92004 -0.00013 -0.00002 -0.00117 -0.00119 1.91885 A16 1.56209 -0.00009 0.00001 -0.00373 -0.00372 1.55837 A17 1.85405 0.00007 -0.00001 -0.00001 -0.00003 1.85403 A18 2.76426 0.00002 -0.00003 0.00026 0.00023 2.76449 A19 1.33342 -0.00001 0.00007 0.00162 0.00169 1.33511 A20 1.98541 0.00019 0.00003 0.00059 0.00060 1.98601 A21 1.91735 0.00010 0.00002 0.00130 0.00132 1.91867 A22 1.90241 0.00003 0.00001 0.00211 0.00213 1.90454 A23 1.92563 -0.00010 -0.00003 -0.00235 -0.00238 1.92325 A24 1.86973 -0.00021 -0.00004 0.00040 0.00036 1.87009 A25 1.85827 -0.00003 0.00002 -0.00222 -0.00221 1.85606 A26 2.10262 0.00005 0.00000 0.00170 0.00169 2.10431 A27 2.09714 0.00044 0.00006 0.00412 0.00418 2.10133 A28 1.66520 0.00017 -0.00004 -0.00209 -0.00212 1.66308 A29 2.03282 -0.00051 -0.00004 -0.00631 -0.00635 2.02647 A30 1.64451 -0.00013 0.00004 -0.00198 -0.00193 1.64258 A31 1.69998 0.00001 -0.00005 0.00555 0.00549 1.70548 A32 1.87249 0.00000 -0.00005 0.00232 0.00227 1.87475 A33 1.73171 0.00022 0.00009 -0.00063 -0.00054 1.73117 A34 1.49785 0.00000 0.00006 -0.00055 -0.00049 1.49735 A35 0.85331 -0.00003 -0.00001 -0.00088 -0.00089 0.85242 A36 1.58264 0.00012 -0.00003 0.00401 0.00399 1.58662 A37 2.30198 0.00007 0.00006 -0.00039 -0.00034 2.30163 A38 1.27028 0.00073 0.00005 0.00104 0.00108 1.27136 A39 2.30842 0.00006 -0.00004 0.00145 0.00140 2.30982 A40 1.56610 0.00014 0.00008 -0.00207 -0.00198 1.56411 A41 1.24304 -0.00044 0.00008 -0.00116 -0.00108 1.24196 A42 1.87281 -0.00024 -0.00004 0.00040 0.00036 1.87317 A43 2.20804 0.00136 -0.00005 0.00651 0.00646 2.21450 A44 2.12489 -0.00125 0.00005 -0.00771 -0.00767 2.11723 A45 1.88323 -0.00015 0.00005 -0.00164 -0.00160 1.88163 A46 1.71258 0.00018 0.00005 0.00617 0.00623 1.71881 A47 1.50483 -0.00065 -0.00008 -0.00594 -0.00601 1.49882 A48 1.87091 0.00025 0.00004 -0.00015 -0.00011 1.87080 A49 2.21750 0.00045 -0.00006 0.00407 0.00401 2.22151 A50 2.11677 -0.00045 0.00001 -0.00306 -0.00305 2.11372 A51 1.89918 -0.00002 0.00001 -0.00064 -0.00063 1.89855 A52 2.35448 -0.00019 0.00001 -0.00066 -0.00066 2.35382 A53 2.02944 0.00020 -0.00002 0.00129 0.00127 2.03071 A54 1.89926 -0.00011 -0.00003 0.00042 0.00039 1.89966 A55 2.35558 -0.00023 0.00001 -0.00172 -0.00171 2.35388 A56 2.02826 0.00035 0.00001 0.00125 0.00127 2.02952 A57 1.88261 0.00012 0.00001 -0.00001 -0.00001 1.88260 D1 -0.00754 0.00014 -0.00003 0.00397 0.00394 -0.00360 D2 -2.96687 -0.00008 -0.00003 0.00117 0.00113 -2.96575 D3 2.95359 0.00017 0.00002 0.00572 0.00573 2.95932 D4 -0.54961 0.00010 -0.00001 0.00351 0.00350 -0.54611 D5 2.94013 0.00027 -0.00005 0.00638 0.00633 2.94646 D6 2.77496 0.00011 -0.00005 0.00173 0.00168 2.77664 D7 0.54313 -0.00012 0.00005 -0.00515 -0.00510 0.53802 D8 -2.94326 -0.00001 0.00003 -0.00588 -0.00584 -2.94910 D9 -2.78344 0.00008 0.00006 -0.00232 -0.00226 -2.78570 D10 -0.49843 0.00006 -0.00002 -0.00058 -0.00060 -0.49904 D11 1.60753 0.00010 -0.00003 0.00174 0.00171 1.60924 D12 2.97374 0.00000 0.00001 0.00008 0.00008 2.97382 D13 1.02581 -0.00015 0.00001 -0.00353 -0.00352 1.02229 D14 -0.91979 0.00002 0.00003 -0.00440 -0.00437 -0.92416 D15 -0.03316 0.00018 -0.00002 0.00723 0.00721 -0.02595 D16 -2.20141 0.00009 -0.00001 0.00887 0.00887 -2.19254 D17 -2.12249 0.00020 -0.00001 0.00738 0.00737 -2.11512 D18 -2.62968 -0.00006 0.00002 -0.00253 -0.00250 -2.63218 D19 0.02189 -0.00011 0.00001 -0.00545 -0.00544 0.01645 D20 -0.02094 -0.00011 -0.00009 -0.00621 -0.00631 -0.02725 D21 0.54714 -0.00008 0.00005 -0.00885 -0.00881 0.53833 D22 -2.93026 -0.00007 0.00011 -0.00968 -0.00957 -2.93983 D23 2.71091 0.00012 0.00006 -0.00852 -0.00846 2.70244 D24 -0.99411 -0.00028 -0.00003 -0.00501 -0.00504 -0.99915 D25 0.94487 0.00003 0.00005 -0.00316 -0.00311 0.94176 D26 1.12091 -0.00022 -0.00003 -0.00389 -0.00392 1.11698 D27 -0.01743 -0.00004 -0.00001 0.00451 0.00450 -0.01293 D28 -1.84649 -0.00028 -0.00011 -0.00171 -0.00182 -1.84832 D29 -0.52104 0.00006 0.00001 0.00342 0.00343 -0.51761 D30 1.94225 0.00015 0.00000 0.00433 0.00433 1.94657 D31 -1.21432 -0.00002 -0.00003 0.00272 0.00269 -1.21163 D32 1.86832 0.00011 -0.00002 0.00803 0.00801 1.87633 D33 -1.94667 0.00012 -0.00004 -0.00033 -0.00036 -1.94703 D34 1.20967 0.00008 -0.00008 0.00358 0.00350 1.21317 D35 0.00226 0.00010 0.00005 0.00026 0.00031 0.00257 D36 0.00451 -0.00007 0.00001 -0.00177 -0.00176 0.00275 D37 -3.12526 0.00007 0.00003 -0.00048 -0.00045 -3.12570 D38 -0.00420 -0.00001 -0.00003 0.00096 0.00093 -0.00327 D39 3.12576 0.00001 0.00000 -0.00215 -0.00215 3.12361 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.019187 0.001800 NO RMS Displacement 0.005477 0.001200 NO Predicted change in Energy=-3.188077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517092 -0.699344 0.068131 2 6 0 0.484694 -0.630532 1.476476 3 6 0 1.136355 0.414563 2.098589 4 6 0 1.260109 1.742149 1.435134 5 6 0 1.273249 1.670604 -0.086373 6 6 0 1.195106 0.283645 -0.623286 7 1 0 0.157505 -1.606287 -0.441789 8 1 0 0.097417 -1.483653 2.054612 9 1 0 1.287768 0.404676 3.190667 10 1 0 0.381937 2.364211 1.768218 11 1 0 2.178238 2.274102 1.801338 12 1 0 2.184512 2.190046 -0.486017 13 1 0 0.385248 2.233308 -0.489790 14 1 0 1.399311 0.168158 -1.700883 15 6 0 3.155302 -0.231739 1.510254 16 6 0 3.187150 -0.284762 0.117440 17 6 0 3.109790 -1.635983 2.006855 18 1 0 3.513391 0.583092 2.143719 19 6 0 3.163007 -1.724029 -0.269229 20 1 0 3.571412 0.476546 -0.565055 21 8 0 3.113627 -2.508823 0.900419 22 8 0 3.086392 -2.158842 3.109078 23 8 0 3.192372 -2.331812 -1.326842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410397 0.000000 3 C 2.397298 1.379823 0.000000 4 C 2.895110 2.496516 1.489286 0.000000 5 C 2.492448 2.891287 2.523973 1.523245 0.000000 6 C 1.379865 2.397792 2.725655 2.523599 1.489307 7 H 1.100848 2.176899 3.390502 3.993820 3.479830 8 H 2.176551 1.100927 2.164382 3.484452 3.989453 9 H 3.400447 2.157553 1.102569 2.207147 3.513087 10 H 3.506271 3.010674 2.116463 1.126540 2.171413 11 H 3.821623 3.377948 2.152154 1.122515 2.178686 12 H 3.381708 3.833591 3.306231 2.178521 1.122469 13 H 2.988161 3.475294 3.251415 2.170703 1.126022 14 H 2.158768 3.401476 3.816524 3.511613 2.209044 15 C 3.042782 2.700430 2.199998 2.737450 3.116127 16 C 2.702503 3.044636 2.935945 3.091630 2.743723 17 C 3.370167 2.860658 2.847385 3.893579 4.322962 18 H 3.864003 3.330331 2.383430 2.631118 3.342787 19 C 2.857386 3.378843 3.779875 4.305840 3.889492 20 H 3.333543 3.862809 3.609480 3.308266 2.633716 21 O 3.272448 3.281937 3.727118 4.668213 4.672083 22 O 4.240141 3.430737 3.383215 4.621161 5.306887 23 O 3.430455 4.252584 4.848027 5.287657 4.608810 6 7 8 9 10 6 C 0.000000 7 H 2.163654 0.000000 8 H 3.391077 2.500133 0.000000 9 H 3.816998 4.303046 2.504665 0.000000 10 H 3.272505 4.549654 3.868983 2.585279 0.000000 11 H 3.287441 4.916544 4.302870 2.493577 1.798865 12 H 2.152239 4.303819 4.930196 4.184460 2.891572 13 H 2.115390 3.846642 4.513604 4.207636 2.261801 14 H 1.102839 2.505206 4.304318 4.898536 4.229936 15 C 2.942784 3.832315 3.348772 2.591620 3.807499 16 C 2.200000 3.352300 3.838805 3.678003 4.196587 17 C 3.777384 3.835717 3.016600 2.980850 4.847647 18 H 3.622213 4.768669 3.993527 2.466036 3.622069 19 C 2.833504 3.012753 3.854329 4.474236 5.347825 20 H 2.384833 4.001018 4.772177 4.396094 4.379519 21 O 3.714873 3.369681 3.388312 4.131281 5.653465 22 O 4.844919 4.635985 3.240641 3.132623 5.437829 23 O 3.365216 3.243474 4.661797 5.614604 6.287334 11 12 13 14 15 11 H 0.000000 12 H 2.288908 0.000000 13 H 2.909595 1.799788 0.000000 14 H 4.160203 2.486055 2.599983 0.000000 15 C 2.705295 3.285205 4.213054 3.681688 0.000000 16 C 3.225090 2.737539 3.815765 2.589944 1.394186 17 C 4.024773 4.659297 5.350493 4.464078 1.490164 18 H 2.181598 3.356148 4.409519 4.407093 1.092454 19 C 4.608912 4.040350 4.839948 2.956456 2.322401 20 H 3.282066 2.205860 3.639164 2.470472 2.231977 21 O 4.956106 4.986465 5.644868 4.107540 2.357700 22 O 4.710193 5.714098 6.288005 5.603294 2.504937 23 O 5.659367 4.708500 5.424106 3.099166 3.529986 16 17 18 19 20 16 C 0.000000 17 C 2.324150 0.000000 18 H 2.228320 2.259629 0.000000 19 C 1.490498 2.278408 3.356768 0.000000 20 H 1.092267 3.360148 2.711489 2.257617 0.000000 21 O 2.359006 1.409279 3.356419 1.409403 3.357024 22 O 3.531603 1.220173 2.938103 3.407035 4.547500 23 O 2.505273 3.406544 4.543624 1.220168 2.934428 21 22 23 21 O 0.000000 22 O 2.236382 0.000000 23 O 2.235671 4.440556 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 0.816501 0.694165 1.426206 2 6 0 0.820209 -0.716213 1.419811 3 6 0 1.315404 -1.367110 0.308494 4 6 0 2.398173 -0.759963 -0.514280 5 6 0 2.408310 0.763062 -0.490482 6 6 0 1.312064 1.358505 0.322985 7 1 0 0.274151 1.234326 2.217376 8 1 0 0.282713 -1.265775 2.207923 9 1 0 1.169888 -2.453495 0.189114 10 1 0 3.377806 -1.142346 -0.110308 11 1 0 2.331348 -1.125877 -1.573375 12 1 0 2.373611 1.162382 -1.538946 13 1 0 3.380803 1.118595 -0.048011 14 1 0 1.159628 2.444982 0.210812 15 6 0 -0.287033 -0.699796 -1.043128 16 6 0 -0.277964 0.694360 -1.044759 17 6 0 -1.467957 -1.134937 -0.245220 18 1 0 0.172426 -1.359315 -1.782985 19 6 0 -1.454943 1.143431 -0.248116 20 1 0 0.189298 1.352121 -1.781008 21 8 0 -2.147371 0.008682 0.220182 22 8 0 -1.950823 -2.213250 0.059584 23 8 0 -1.927838 2.227241 0.052777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579801 0.8623195 0.6525028 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 422.9988573461 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= 12.451652 Diff= 0.812D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.447988 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329183 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.327D-02 DiagD=F ESCF= -1.466223 Diff=-0.137D+00 RMSDP= 0.285D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -1.426702 Diff= 0.395D-01 RMSDP= 0.128D-03. It= 6 PL= 0.665D-03 DiagD=F ESCF= -1.427095 Diff=-0.393D-03 RMSDP= 0.134D-03. It= 7 PL= 0.551D-04 DiagD=F ESCF= -1.427363 Diff=-0.268D-03 RMSDP= 0.216D-04. It= 8 PL= 0.422D-04 DiagD=F ESCF= -1.427250 Diff= 0.113D-03 RMSDP= 0.157D-04. 3-point extrapolation. It= 9 PL= 0.292D-04 DiagD=F ESCF= -1.427254 Diff=-0.391D-05 RMSDP= 0.333D-04. It= 10 PL= 0.108D-03 DiagD=F ESCF= -1.427256 Diff=-0.274D-05 RMSDP= 0.194D-04. It= 11 PL= 0.351D-04 DiagD=F ESCF= -1.427251 Diff= 0.512D-05 RMSDP= 0.142D-04. It= 12 PL= 0.255D-04 DiagD=F ESCF= -1.427254 Diff=-0.317D-05 RMSDP= 0.366D-04. It= 13 PL= 0.404D-05 DiagD=F ESCF= -1.427267 Diff=-0.124D-04 RMSDP= 0.899D-06. It= 14 PL= 0.277D-05 DiagD=F ESCF= -1.427258 Diff= 0.871D-05 RMSDP= 0.591D-06. It= 15 PL= 0.196D-05 DiagD=F ESCF= -1.427258 Diff=-0.574D-08 RMSDP= 0.904D-06. It= 16 PL= 0.319D-06 DiagD=F ESCF= -1.427258 Diff=-0.913D-08 RMSDP= 0.160D-06. It= 17 PL= 0.298D-06 DiagD=F ESCF= -1.427258 Diff= 0.386D-08 RMSDP= 0.117D-06. 3-point extrapolation. It= 18 PL= 0.226D-06 DiagD=F ESCF= -1.427258 Diff=-0.155D-09 RMSDP= 0.308D-06. It= 19 PL= 0.917D-06 DiagD=F ESCF= -1.427258 Diff=-0.782D-10 RMSDP= 0.136D-06. It= 20 PL= 0.251D-06 DiagD=F ESCF= -1.427258 Diff= 0.178D-09 RMSDP= 0.995D-07. Energy= -0.052451795843 NIter= 21. Dipole moment= 2.219357 -0.010912 -0.803863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013331 -0.000409709 -0.000166611 2 6 0.000067273 -0.000015850 -0.000108502 3 6 -0.010301316 0.003334845 0.003315646 4 6 -0.000252449 0.000197680 -0.000505907 5 6 0.000567111 0.000043871 0.000603298 6 6 -0.010376295 0.003190792 -0.003922990 7 1 -0.000051795 -0.000073735 0.000131607 8 1 -0.000056158 0.000087278 -0.000060889 9 1 0.000048402 -0.000109280 0.000000675 10 1 -0.000052239 -0.000045681 -0.000339054 11 1 0.000035000 0.000062139 -0.000060752 12 1 0.000015474 0.000039732 0.000103146 13 1 -0.000222173 0.000188995 0.000087692 14 1 -0.000069032 -0.000052154 0.000268754 15 6 0.010404377 -0.002076597 -0.002964717 16 6 0.009967153 -0.003406946 0.003340093 17 6 0.000170843 0.000073357 0.000165575 18 1 -0.000078053 -0.000613351 0.000580038 19 6 0.000411415 -0.000113035 -0.000288939 20 1 -0.000070572 -0.000230108 -0.000059394 21 8 -0.000107995 -0.000206258 0.000095610 22 8 0.000011146 0.000062006 -0.000203435 23 8 -0.000073446 0.000072008 -0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.010404377 RMS 0.002712783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011285271 RMS 0.001428558 Search for a local minimum. Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1569313E-04 0.8262757E-04 0.1899261 Update second derivatives using D2CorL and points 24 25 Trust test= 1.25D+00 RLast= 4.01D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 3.88923994D-06. Quartic linear search produced a step of 0.32700. Iteration 1 RMS(Cart)= 0.00628577 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66526 -0.00010 -0.00026 -0.00032 -0.00058 2.66468 R2 2.60757 0.00009 -0.00006 0.00042 0.00036 2.60793 R3 2.08030 0.00002 -0.00002 -0.00020 -0.00022 2.08008 R4 5.64681 0.00014 0.00448 0.00643 0.01090 5.65771 R5 2.60749 0.00003 0.00059 -0.00019 0.00040 2.60788 R6 2.08045 -0.00008 0.00001 -0.00007 -0.00007 2.08038 R7 5.68935 0.00006 -0.00034 -0.00866 -0.00899 5.68036 R8 2.81434 0.00023 -0.00087 0.00061 -0.00025 2.81409 R9 2.08355 -0.00002 0.00046 -0.00054 -0.00008 2.08347 R10 4.15739 0.01114 0.00000 0.00000 0.00000 4.15740 R11 2.87852 -0.00067 0.00012 -0.00243 -0.00232 2.87620 R12 2.12885 -0.00012 -0.00034 0.00016 -0.00019 2.12867 R13 2.12125 0.00004 0.00003 0.00049 0.00052 2.12177 R14 5.17303 0.00002 -0.00108 0.00063 -0.00047 5.17256 R15 2.81438 0.00018 0.00040 -0.00101 -0.00061 2.81378 R16 2.12116 -0.00001 -0.00001 -0.00016 -0.00017 2.12099 R17 2.12787 0.00016 0.00009 0.00121 0.00131 2.12918 R18 2.08406 -0.00027 -0.00013 -0.00095 -0.00108 2.08298 R19 4.15740 0.01129 0.00000 0.00000 0.00000 4.15740 R20 4.89745 -0.00002 0.00305 0.00279 0.00584 4.90330 R21 2.63463 0.00056 -0.00031 0.00091 0.00059 2.63522 R22 2.81600 0.00002 0.00021 0.00202 0.00223 2.81823 R23 2.06444 -0.00015 0.00045 -0.00118 -0.00073 2.06371 R24 2.81663 0.00008 0.00000 -0.00013 -0.00014 2.81650 R25 2.06408 -0.00015 -0.00016 -0.00029 -0.00045 2.06364 R26 2.66315 0.00017 0.00025 -0.00019 0.00006 2.66321 R27 2.30579 -0.00021 0.00001 -0.00011 -0.00009 2.30570 R28 2.66338 0.00013 -0.00028 -0.00003 -0.00032 2.66307 R29 2.30578 -0.00003 0.00004 -0.00007 -0.00003 2.30576 A1 2.06789 -0.00017 -0.00002 -0.00034 -0.00037 2.06752 A2 2.08889 -0.00007 0.00006 -0.00115 -0.00108 2.08781 A3 2.11215 0.00025 0.00006 0.00157 0.00163 2.11378 A4 2.06725 0.00014 0.00025 0.00095 0.00120 2.06845 A5 2.08822 -0.00008 -0.00008 -0.00044 -0.00052 2.08770 A6 2.11332 -0.00003 -0.00002 -0.00052 -0.00054 2.11278 A7 2.11013 -0.00012 0.00039 -0.00268 -0.00230 2.10783 A8 2.09976 -0.00010 -0.00018 -0.00177 -0.00195 2.09781 A9 1.66125 0.00003 -0.00111 0.00006 -0.00106 1.66019 A10 2.02398 0.00023 -0.00027 0.00381 0.00355 2.02753 A11 1.98649 0.00008 0.00006 0.00201 0.00205 1.98854 A12 1.87103 0.00012 -0.00056 -0.00081 -0.00135 1.86968 A13 1.92311 0.00007 0.00003 0.00126 0.00129 1.92440 A14 1.90497 -0.00020 0.00088 -0.00042 0.00047 1.90545 A15 1.91885 -0.00011 -0.00039 -0.00060 -0.00099 1.91786 A16 1.55837 0.00003 -0.00122 -0.00264 -0.00387 1.55450 A17 1.85403 0.00003 -0.00001 -0.00174 -0.00175 1.85228 A18 2.76449 0.00017 0.00008 0.00129 0.00134 2.76583 A19 1.33511 0.00006 0.00055 0.00581 0.00636 1.34147 A20 1.98601 0.00007 0.00020 -0.00042 -0.00026 1.98576 A21 1.91867 -0.00006 0.00043 -0.00070 -0.00027 1.91841 A22 1.90454 -0.00031 0.00070 -0.00418 -0.00348 1.90106 A23 1.92325 0.00015 -0.00078 0.00293 0.00216 1.92542 A24 1.87009 -0.00002 0.00012 0.00078 0.00092 1.87101 A25 1.85606 0.00017 -0.00072 0.00168 0.00095 1.85701 A26 2.10431 0.00005 0.00055 0.00185 0.00239 2.10670 A27 2.10133 -0.00010 0.00137 -0.00670 -0.00532 2.09600 A28 1.66308 0.00011 -0.00069 -0.00269 -0.00338 1.65970 A29 2.02647 0.00006 -0.00208 0.00502 0.00295 2.02942 A30 1.64258 -0.00001 -0.00063 0.00018 -0.00045 1.64213 A31 1.70548 -0.00013 0.00180 0.00226 0.00406 1.70953 A32 1.87475 0.00003 0.00074 0.00091 0.00164 1.87640 A33 1.73117 0.00013 -0.00018 0.00075 0.00057 1.73174 A34 1.49735 -0.00004 -0.00016 0.00031 0.00015 1.49750 A35 0.85242 0.00010 -0.00029 0.00080 0.00051 0.85292 A36 1.58662 0.00001 0.00130 0.00268 0.00398 1.59060 A37 2.30163 0.00016 -0.00011 0.00093 0.00081 2.30245 A38 1.27136 0.00040 0.00035 0.00178 0.00214 1.27350 A39 2.30982 0.00003 0.00046 0.00043 0.00085 2.31066 A40 1.56411 0.00012 -0.00065 -0.00144 -0.00208 1.56203 A41 1.24196 -0.00026 -0.00035 0.00097 0.00062 1.24259 A42 1.87317 -0.00028 0.00012 -0.00265 -0.00253 1.87063 A43 2.21450 0.00085 0.00211 0.00653 0.00864 2.22314 A44 2.11723 -0.00063 -0.00251 -0.00482 -0.00734 2.10989 A45 1.88163 -0.00021 -0.00052 -0.00076 -0.00132 1.88031 A46 1.71881 0.00022 0.00204 0.00746 0.00950 1.72831 A47 1.49882 -0.00006 -0.00197 -0.00314 -0.00511 1.49371 A48 1.87080 0.00016 -0.00004 0.00188 0.00184 1.87264 A49 2.22151 0.00014 0.00131 0.00071 0.00202 2.22353 A50 2.11372 -0.00028 -0.00100 -0.00393 -0.00493 2.10879 A51 1.89855 0.00020 -0.00021 0.00145 0.00125 1.89980 A52 2.35382 -0.00006 -0.00021 -0.00080 -0.00102 2.35280 A53 2.03071 -0.00014 0.00041 -0.00065 -0.00023 2.03047 A54 1.89966 -0.00008 0.00013 -0.00041 -0.00028 1.89937 A55 2.35388 -0.00003 -0.00056 -0.00008 -0.00064 2.35323 A56 2.02952 0.00012 0.00041 0.00053 0.00094 2.03047 A57 1.88260 0.00001 0.00000 -0.00027 -0.00028 1.88232 D1 -0.00360 0.00000 0.00129 -0.00063 0.00066 -0.00294 D2 -2.96575 -0.00011 0.00037 -0.00051 -0.00014 -2.96589 D3 2.95932 0.00005 0.00188 0.00003 0.00190 2.96122 D4 -0.54611 0.00007 0.00115 0.00358 0.00473 -0.54137 D5 2.94646 0.00002 0.00207 0.00200 0.00408 2.95054 D6 2.77664 0.00006 0.00055 0.00321 0.00376 2.78040 D7 0.53802 -0.00006 -0.00167 0.00078 -0.00089 0.53713 D8 -2.94910 0.00001 -0.00191 -0.00066 -0.00257 -2.95167 D9 -2.78570 0.00005 -0.00074 0.00067 -0.00007 -2.78577 D10 -0.49904 -0.00002 -0.00020 -0.00561 -0.00581 -0.50485 D11 1.60924 -0.00014 0.00056 -0.00545 -0.00488 1.60436 D12 2.97382 -0.00003 0.00003 -0.00324 -0.00322 2.97060 D13 1.02229 -0.00015 -0.00115 -0.00684 -0.00800 1.01430 D14 -0.92416 0.00010 -0.00143 -0.00453 -0.00596 -0.93012 D15 -0.02595 0.00013 0.00236 0.00902 0.01138 -0.01457 D16 -2.19254 -0.00007 0.00290 0.00602 0.00893 -2.18361 D17 -2.11512 0.00006 0.00241 0.00904 0.01143 -2.10369 D18 -2.63218 0.00004 -0.00082 -0.00283 -0.00364 -2.63582 D19 0.01645 -0.00008 -0.00178 -0.00809 -0.00986 0.00659 D20 -0.02725 -0.00010 -0.00206 -0.01247 -0.01455 -0.04180 D21 0.53833 -0.00009 -0.00288 -0.00812 -0.01100 0.52733 D22 -2.93983 -0.00008 -0.00313 -0.00885 -0.01198 -2.95180 D23 2.70244 0.00000 -0.00277 -0.00708 -0.00985 2.69259 D24 -0.99915 -0.00018 -0.00165 -0.00734 -0.00898 -1.00813 D25 0.94176 0.00002 -0.00102 -0.00251 -0.00351 0.93825 D26 1.11698 -0.00011 -0.00128 -0.00581 -0.00709 1.10989 D27 -0.01293 0.00010 0.00147 0.00756 0.00904 -0.00389 D28 -1.84832 -0.00012 -0.00060 -0.00131 -0.00190 -1.85022 D29 -0.51761 0.00005 0.00112 0.00632 0.00745 -0.51016 D30 1.94657 0.00006 0.00141 0.00076 0.00217 1.94875 D31 -1.21163 0.00001 0.00088 0.00067 0.00154 -1.21009 D32 1.87633 -0.00012 0.00262 0.00203 0.00465 1.88097 D33 -1.94703 0.00017 -0.00012 -0.00089 -0.00101 -1.94805 D34 1.21317 -0.00003 0.00114 -0.00343 -0.00229 1.21088 D35 0.00257 0.00007 0.00010 0.00174 0.00185 0.00442 D36 0.00275 -0.00001 -0.00058 0.00083 0.00025 0.00300 D37 -3.12570 0.00003 -0.00015 0.00092 0.00077 -3.12493 D38 -0.00327 -0.00003 0.00030 -0.00156 -0.00126 -0.00453 D39 3.12361 0.00012 -0.00070 0.00044 -0.00027 3.12334 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.018709 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-1.874385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516075 -0.696747 0.066379 2 6 0 0.485134 -0.630225 1.474560 3 6 0 1.135861 0.414225 2.099193 4 6 0 1.256938 1.742038 1.435995 5 6 0 1.277885 1.673292 -0.084326 6 6 0 1.193053 0.288075 -0.623822 7 1 0 0.155124 -1.602998 -0.443551 8 1 0 0.098709 -1.484681 2.051224 9 1 0 1.284612 0.400946 3.191557 10 1 0 0.374576 2.359456 1.766300 11 1 0 2.170188 2.279903 1.806582 12 1 0 2.193610 2.189385 -0.477813 13 1 0 0.393521 2.242846 -0.488057 14 1 0 1.390212 0.171372 -1.702016 15 6 0 3.154399 -0.229490 1.506630 16 6 0 3.183597 -0.289632 0.113733 17 6 0 3.114089 -1.633659 2.007412 18 1 0 3.512939 0.582523 2.142789 19 6 0 3.165351 -1.730220 -0.268032 20 1 0 3.565419 0.466974 -0.574955 21 8 0 3.119557 -2.510821 0.904363 22 8 0 3.094235 -2.152523 3.111536 23 8 0 3.195902 -2.340744 -1.324016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410090 0.000000 3 C 2.398067 1.380032 0.000000 4 C 2.893509 2.494955 1.489154 0.000000 5 C 2.494023 2.892192 2.524516 1.522019 0.000000 6 C 1.380055 2.397422 2.726536 2.522089 1.488986 7 H 1.100730 2.175855 3.390661 3.991986 3.481912 8 H 2.175923 1.100891 2.164215 3.483061 3.990467 9 H 3.400341 2.156516 1.102526 2.209365 3.514303 10 H 3.500019 3.005916 2.115253 1.126441 2.170624 11 H 3.824244 3.379126 2.153186 1.122791 2.177089 12 H 3.382311 3.831560 3.303178 2.177184 1.122379 13 H 2.993931 3.480631 3.254041 2.167549 1.126716 14 H 2.155219 3.398876 3.817442 3.511675 2.210271 15 C 3.041941 2.699369 2.199999 2.737201 3.110149 16 C 2.698826 3.041309 2.937804 3.096461 2.742998 17 C 3.375661 2.863952 2.848796 3.894979 4.322377 18 H 3.863832 3.329398 2.383427 2.633168 3.338455 19 C 2.863312 3.380854 3.784339 4.313040 3.896173 20 H 3.326267 3.859082 3.613392 3.316442 2.632248 21 O 3.281950 3.286633 3.730759 4.673199 4.677186 22 O 4.247254 3.435766 3.383527 4.620682 5.305612 23 O 3.437644 4.255134 4.853039 5.295880 4.618236 6 7 8 9 10 6 C 0.000000 7 H 2.164706 0.000000 8 H 3.390593 2.498216 0.000000 9 H 3.818147 4.301808 2.502462 0.000000 10 H 3.266988 4.542317 3.864540 2.587525 0.000000 11 H 3.290750 4.919401 4.303831 2.496574 1.797825 12 H 2.153465 4.305667 4.927818 4.181993 2.893761 13 H 2.116320 3.853483 4.519880 4.210249 2.257451 14 H 1.102267 2.501513 4.300849 4.900093 4.224742 15 C 2.941697 3.832152 3.348034 2.594712 3.807556 16 C 2.200000 3.347708 3.833869 3.681854 4.199910 17 C 3.782438 3.842348 3.019376 2.981410 4.848509 18 H 3.622528 4.768708 3.992328 2.469479 3.626094 19 C 2.844303 3.018022 3.852730 4.477477 5.352791 20 H 2.379604 3.991511 4.766954 4.403754 4.386849 21 O 3.725666 3.380663 3.390248 4.132393 5.656629 22 O 4.850145 4.645320 3.247068 3.130709 5.437293 23 O 3.378220 3.250511 4.660225 5.617855 6.292997 11 12 13 14 15 11 H 0.000000 12 H 2.286307 0.000000 13 H 2.902290 1.800911 0.000000 14 H 4.167076 2.493290 2.599633 0.000000 15 C 2.712138 3.272932 4.208761 3.683539 0.000000 16 C 3.239637 2.734141 3.815772 2.593395 1.394501 17 C 4.030788 4.651805 5.353144 4.470990 1.491342 18 H 2.190231 3.345173 4.405540 4.411070 1.092068 19 C 4.623360 4.043709 4.849401 2.970434 2.324164 20 H 3.302287 2.204086 3.636235 2.467624 2.233158 21 O 4.966522 4.985953 5.653977 4.120437 2.359748 22 O 4.712023 5.704972 6.290483 5.610210 2.505473 23 O 5.674779 4.716219 5.437045 3.116750 3.531526 16 17 18 19 20 16 C 0.000000 17 C 2.323201 0.000000 18 H 2.232977 2.255853 0.000000 19 C 1.490426 2.278069 3.358817 0.000000 20 H 1.092031 3.359312 2.720705 2.254310 0.000000 21 O 2.358575 1.409312 3.355179 1.409236 3.354763 22 O 3.530604 1.220123 2.931597 3.406593 4.546866 23 O 2.504862 3.406622 4.545849 1.220154 2.929320 21 22 23 21 O 0.000000 22 O 2.236209 0.000000 23 O 2.236163 4.440707 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 0.820884 0.700145 1.424283 2 6 0 0.823478 -0.709939 1.420996 3 6 0 1.318098 -1.365228 0.311746 4 6 0 2.400955 -0.758998 -0.511349 5 6 0 2.407470 0.762956 -0.498984 6 6 0 1.316597 1.361298 0.318979 7 1 0 0.280061 1.241381 2.215598 8 1 0 0.285909 -1.256824 2.210868 9 1 0 1.172262 -2.452232 0.198980 10 1 0 3.379938 -1.136502 -0.101528 11 1 0 2.340835 -1.132067 -1.568640 12 1 0 2.365707 1.154031 -1.550198 13 1 0 3.383820 1.120651 -0.065067 14 1 0 1.165632 2.447842 0.211157 15 6 0 -0.283882 -0.698598 -1.040755 16 6 0 -0.280934 0.695899 -1.039381 17 6 0 -1.466445 -1.137375 -0.245068 18 1 0 0.172814 -1.361778 -1.778478 19 6 0 -1.462136 1.140690 -0.246732 20 1 0 0.182501 1.358904 -1.772990 21 8 0 -2.151349 0.003344 0.219504 22 8 0 -1.946430 -2.217553 0.057472 23 8 0 -1.938969 2.223145 0.052761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585064 0.8604948 0.6512734 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 422.8526272898 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= 12.451237 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.448260 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329549 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.329D-02 DiagD=F ESCF= -1.466519 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.427021 Diff= 0.395D-01 RMSDP= 0.127D-03. It= 6 PL= 0.654D-03 DiagD=F ESCF= -1.427409 Diff=-0.388D-03 RMSDP= 0.132D-03. It= 7 PL= 0.534D-04 DiagD=F ESCF= -1.427670 Diff=-0.261D-03 RMSDP= 0.209D-04. It= 8 PL= 0.406D-04 DiagD=F ESCF= -1.427559 Diff= 0.111D-03 RMSDP= 0.151D-04. It= 9 PL= 0.278D-04 DiagD=F ESCF= -1.427562 Diff=-0.363D-05 RMSDP= 0.318D-04. It= 10 PL= 0.585D-05 DiagD=F ESCF= -1.427572 Diff=-0.997D-05 RMSDP= 0.267D-05. It= 11 PL= 0.502D-05 DiagD=F ESCF= -1.427566 Diff= 0.593D-05 RMSDP= 0.193D-05. 3-point extrapolation. It= 12 PL= 0.353D-05 DiagD=F ESCF= -1.427566 Diff=-0.588D-07 RMSDP= 0.424D-05. It= 13 PL= 0.133D-04 DiagD=F ESCF= -1.427566 Diff=-0.381D-07 RMSDP= 0.236D-05. It= 14 PL= 0.432D-05 DiagD=F ESCF= -1.427566 Diff= 0.719D-07 RMSDP= 0.173D-05. It= 15 PL= 0.301D-05 DiagD=F ESCF= -1.427566 Diff=-0.470D-07 RMSDP= 0.437D-05. It= 16 PL= 0.443D-06 DiagD=F ESCF= -1.427567 Diff=-0.178D-06 RMSDP= 0.122D-06. It= 17 PL= 0.302D-06 DiagD=F ESCF= -1.427566 Diff= 0.123D-06 RMSDP= 0.869D-07. Energy= -0.052463126930 NIter= 18. Dipole moment= 2.222907 -0.004867 -0.800257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029942 0.000054324 0.000054520 2 6 0.000020450 -0.000139801 0.000349263 3 6 -0.010387675 0.002865964 0.002756008 4 6 0.000185358 0.000642889 0.000788221 5 6 -0.000238695 0.000140993 0.000102363 6 6 -0.010596522 0.002404346 -0.003880858 7 1 -0.000040212 -0.000029001 -0.000055548 8 1 -0.000076357 0.000044795 -0.000007178 9 1 0.000252665 0.000142019 -0.000073540 10 1 -0.000229250 0.000048914 -0.000315402 11 1 0.000041533 -0.000173763 0.000026413 12 1 -0.000003703 -0.000087622 -0.000102861 13 1 0.000149873 -0.000024609 -0.000155272 14 1 0.000321277 0.000298852 -0.000156746 15 6 0.010276934 -0.003935674 -0.003120736 16 6 0.010321902 -0.002666041 0.003536319 17 6 0.000096211 0.000379950 0.000024438 18 1 -0.000095830 -0.000006290 0.000093120 19 6 -0.000084653 -0.000035270 0.000039267 20 1 0.000123269 0.000136167 0.000002498 21 8 -0.000034135 -0.000100843 0.000126356 22 8 -0.000009838 0.000014632 -0.000107834 23 8 -0.000022545 0.000025069 0.000077191 ------------------------------------------------------------------- Cartesian Forces: Max 0.010596522 RMS 0.002734587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011372461 RMS 0.001436358 Search for a local minimum. Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1482055E-04 0.7198929E-04 0.2058716 Update second derivatives using D2CorL and points 25 26 Trust test= 6.05D-01 RLast= 4.83D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 1.15030589D-06. Quartic linear search produced a step of -0.28312. Iteration 1 RMS(Cart)= 0.00148481 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66468 0.00023 0.00016 0.00004 0.00020 2.66489 R2 2.60793 0.00007 -0.00010 -0.00014 -0.00024 2.60768 R3 2.08008 0.00006 0.00006 0.00003 0.00009 2.08017 R4 5.65771 0.00006 -0.00309 0.00649 0.00340 5.66112 R5 2.60788 -0.00011 -0.00011 0.00040 0.00029 2.60818 R6 2.08038 -0.00001 0.00002 -0.00010 -0.00008 2.08030 R7 5.68036 0.00019 0.00255 -0.00124 0.00130 5.68166 R8 2.81409 0.00009 0.00007 0.00016 0.00023 2.81433 R9 2.08347 0.00000 0.00002 -0.00040 -0.00037 2.08310 R10 4.15740 0.01127 0.00000 0.00000 0.00000 4.15740 R11 2.87620 0.00020 0.00066 -0.00043 0.00023 2.87642 R12 2.12867 0.00000 0.00005 -0.00011 -0.00006 2.12861 R13 2.12177 -0.00004 -0.00015 -0.00008 -0.00022 2.12154 R14 5.17256 -0.00001 0.00013 0.00042 0.00056 5.17312 R15 2.81378 0.00008 0.00017 0.00060 0.00077 2.81454 R16 2.12099 -0.00001 0.00005 0.00011 0.00016 2.12114 R17 2.12918 -0.00011 -0.00037 0.00014 -0.00023 2.12895 R18 2.08298 0.00018 0.00031 -0.00026 0.00005 2.08303 R19 4.15740 0.01137 0.00000 0.00000 0.00000 4.15740 R20 4.90330 -0.00014 -0.00165 -0.00188 -0.00353 4.89976 R21 2.63522 0.00007 -0.00017 0.00091 0.00074 2.63596 R22 2.81823 -0.00036 -0.00063 -0.00025 -0.00088 2.81734 R23 2.06371 0.00002 0.00021 -0.00037 -0.00017 2.06354 R24 2.81650 0.00006 0.00004 0.00024 0.00028 2.81677 R25 2.06364 0.00014 0.00013 0.00008 0.00020 2.06384 R26 2.66321 -0.00007 -0.00002 -0.00022 -0.00023 2.66298 R27 2.30570 -0.00010 0.00003 -0.00003 0.00000 2.30570 R28 2.66307 0.00007 0.00009 0.00021 0.00029 2.66336 R29 2.30576 -0.00008 0.00001 -0.00004 -0.00003 2.30573 A1 2.06752 0.00002 0.00011 -0.00047 -0.00036 2.06716 A2 2.08781 0.00002 0.00031 -0.00008 0.00023 2.08803 A3 2.11378 -0.00004 -0.00046 0.00075 0.00028 2.11407 A4 2.06845 -0.00003 -0.00034 0.00017 -0.00017 2.06829 A5 2.08770 0.00001 0.00015 -0.00012 0.00003 2.08773 A6 2.11278 0.00003 0.00015 0.00015 0.00031 2.11309 A7 2.10783 0.00013 0.00065 0.00017 0.00082 2.10865 A8 2.09781 0.00011 0.00055 0.00132 0.00187 2.09968 A9 1.66019 0.00008 0.00030 0.00004 0.00034 1.66054 A10 2.02753 -0.00023 -0.00101 -0.00124 -0.00225 2.02528 A11 1.98854 -0.00016 -0.00058 -0.00068 -0.00126 1.98728 A12 1.86968 0.00011 0.00038 0.00054 0.00092 1.87059 A13 1.92440 -0.00010 -0.00036 -0.00015 -0.00051 1.92389 A14 1.90545 -0.00008 -0.00013 -0.00060 -0.00073 1.90471 A15 1.91786 0.00010 0.00028 0.00005 0.00033 1.91819 A16 1.55450 -0.00008 0.00109 -0.00199 -0.00089 1.55361 A17 1.85228 0.00015 0.00050 0.00096 0.00146 1.85374 A18 2.76583 0.00014 -0.00038 0.00155 0.00117 2.76701 A19 1.34147 -0.00015 -0.00180 0.00109 -0.00071 1.34076 A20 1.98576 0.00012 0.00007 0.00056 0.00064 1.98640 A21 1.91841 0.00006 0.00008 0.00021 0.00028 1.91869 A22 1.90106 0.00028 0.00099 0.00104 0.00202 1.90308 A23 1.92542 -0.00020 -0.00061 -0.00126 -0.00187 1.92355 A24 1.87101 -0.00011 -0.00026 0.00042 0.00016 1.87117 A25 1.85701 -0.00016 -0.00027 -0.00104 -0.00131 1.85570 A26 2.10670 -0.00009 -0.00068 0.00081 0.00013 2.10683 A27 2.09600 0.00046 0.00151 0.00315 0.00466 2.10066 A28 1.65970 0.00007 0.00096 0.00038 0.00133 1.66103 A29 2.02942 -0.00034 -0.00084 -0.00313 -0.00397 2.02545 A30 1.64213 -0.00011 0.00013 -0.00112 -0.00100 1.64113 A31 1.70953 -0.00008 -0.00115 -0.00177 -0.00293 1.70661 A32 1.87640 -0.00001 -0.00047 0.00073 0.00026 1.87666 A33 1.73174 -0.00005 -0.00016 0.00021 0.00005 1.73179 A34 1.49750 -0.00005 -0.00004 -0.00214 -0.00218 1.49532 A35 0.85292 -0.00003 -0.00014 -0.00027 -0.00042 0.85250 A36 1.59060 0.00001 -0.00113 0.00121 0.00009 1.59069 A37 2.30245 -0.00001 -0.00023 0.00029 0.00006 2.30251 A38 1.27350 -0.00009 -0.00060 -0.00124 -0.00185 1.27165 A39 2.31066 0.00001 -0.00024 0.00088 0.00065 2.31131 A40 1.56203 -0.00004 0.00059 0.00009 0.00067 1.56271 A41 1.24259 -0.00012 -0.00018 -0.00297 -0.00315 1.23944 A42 1.87063 0.00016 0.00072 -0.00001 0.00070 1.87134 A43 2.22314 0.00002 -0.00245 0.00282 0.00037 2.22351 A44 2.10989 -0.00014 0.00208 -0.00231 -0.00024 2.10965 A45 1.88031 0.00003 0.00037 -0.00108 -0.00070 1.87961 A46 1.72831 -0.00007 -0.00269 0.00145 -0.00124 1.72707 A47 1.49371 0.00019 0.00145 0.00111 0.00255 1.49626 A48 1.87264 -0.00019 -0.00052 -0.00046 -0.00098 1.87166 A49 2.22353 -0.00003 -0.00057 0.00057 -0.00001 2.22353 A50 2.10879 0.00016 0.00139 -0.00074 0.00065 2.10945 A51 1.89980 0.00006 -0.00035 0.00038 0.00003 1.89983 A52 2.35280 0.00001 0.00029 -0.00014 0.00015 2.35295 A53 2.03047 -0.00007 0.00007 -0.00024 -0.00017 2.03030 A54 1.89937 0.00005 0.00008 0.00032 0.00040 1.89977 A55 2.35323 0.00000 0.00018 -0.00017 0.00001 2.35325 A56 2.03047 -0.00004 -0.00027 -0.00013 -0.00040 2.03007 A57 1.88232 -0.00007 0.00008 -0.00023 -0.00015 1.88217 D1 -0.00294 0.00003 -0.00019 0.00011 -0.00008 -0.00302 D2 -2.96589 -0.00003 0.00004 -0.00122 -0.00118 -2.96707 D3 2.96122 0.00005 -0.00054 0.00145 0.00091 2.96214 D4 -0.54137 0.00001 -0.00134 0.00155 0.00021 -0.54116 D5 2.95054 -0.00005 -0.00116 -0.00057 -0.00173 2.94881 D6 2.78040 -0.00001 -0.00106 0.00028 -0.00078 2.77961 D7 0.53713 0.00005 0.00025 0.00057 0.00082 0.53795 D8 -2.95167 0.00004 0.00073 0.00115 0.00187 -2.94980 D9 -2.78577 0.00012 0.00002 0.00189 0.00191 -2.78386 D10 -0.50485 -0.00005 0.00165 -0.00250 -0.00086 -0.50570 D11 1.60436 -0.00018 0.00138 -0.00330 -0.00192 1.60244 D12 2.97060 -0.00010 0.00091 -0.00354 -0.00262 2.96798 D13 1.01430 0.00006 0.00226 -0.00102 0.00124 1.01554 D14 -0.93012 -0.00009 0.00169 -0.00131 0.00038 -0.92974 D15 -0.01457 -0.00001 -0.00322 0.00379 0.00057 -0.01400 D16 -2.18361 0.00012 -0.00253 0.00487 0.00234 -2.18127 D17 -2.10369 0.00001 -0.00324 0.00397 0.00074 -2.10295 D18 -2.63582 0.00003 0.00103 -0.00163 -0.00060 -2.63642 D19 0.00659 0.00008 0.00279 -0.00157 0.00123 0.00781 D20 -0.04180 -0.00018 0.00412 -0.00784 -0.00372 -0.04552 D21 0.52733 -0.00002 0.00311 -0.00338 -0.00026 0.52707 D22 -2.95180 0.00019 0.00339 -0.00015 0.00323 -2.94858 D23 2.69259 0.00000 0.00279 -0.00366 -0.00088 2.69172 D24 -1.00813 0.00011 0.00254 -0.00128 0.00126 -1.00687 D25 0.93825 -0.00012 0.00099 -0.00151 -0.00051 0.93774 D26 1.10989 0.00002 0.00201 -0.00057 0.00143 1.11132 D27 -0.00389 -0.00005 -0.00256 0.00099 -0.00157 -0.00546 D28 -1.85022 0.00010 0.00054 -0.00001 0.00053 -1.84969 D29 -0.51016 -0.00009 -0.00211 0.00065 -0.00146 -0.51162 D30 1.94875 -0.00010 -0.00062 0.00022 -0.00040 1.94835 D31 -1.21009 0.00001 -0.00044 0.00049 0.00005 -1.21004 D32 1.88097 0.00006 -0.00132 0.00130 -0.00002 1.88096 D33 -1.94805 -0.00002 0.00029 0.00050 0.00079 -1.94726 D34 1.21088 -0.00003 0.00065 -0.00078 -0.00013 1.21075 D35 0.00442 -0.00006 -0.00052 -0.00023 -0.00076 0.00366 D36 0.00300 0.00007 -0.00007 0.00050 0.00043 0.00344 D37 -3.12493 -0.00001 -0.00022 0.00029 0.00007 -3.12486 D38 -0.00453 -0.00001 0.00036 -0.00018 0.00018 -0.00436 D39 3.12334 0.00000 0.00008 0.00083 0.00091 3.12425 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005903 0.001800 NO RMS Displacement 0.001485 0.001200 NO Predicted change in Energy=-6.865995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515404 -0.697958 0.066868 2 6 0 0.484687 -0.630953 1.475138 3 6 0 1.135737 0.413853 2.099183 4 6 0 1.256483 1.742178 1.436672 5 6 0 1.277490 1.672359 -0.083719 6 6 0 1.192331 0.286752 -0.623285 7 1 0 0.153531 -1.603947 -0.442977 8 1 0 0.097334 -1.484719 2.052117 9 1 0 1.287252 0.402063 3.190984 10 1 0 0.373635 2.359514 1.765727 11 1 0 2.170054 2.279238 1.807279 12 1 0 2.194295 2.186287 -0.477759 13 1 0 0.395239 2.243102 -0.490038 14 1 0 1.393336 0.173813 -1.701196 15 6 0 3.154325 -0.229430 1.506322 16 6 0 3.184035 -0.288572 0.113001 17 6 0 3.114465 -1.633186 2.006905 18 1 0 3.510524 0.582773 2.143401 19 6 0 3.165113 -1.729380 -0.268470 20 1 0 3.567136 0.468152 -0.575019 21 8 0 3.119453 -2.510253 0.903936 22 8 0 3.094869 -2.152252 3.110936 23 8 0 3.194259 -2.340141 -1.324340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410198 0.000000 3 C 2.398174 1.380187 0.000000 4 C 2.894792 2.495776 1.489277 0.000000 5 C 2.494364 2.892027 2.523686 1.522138 0.000000 6 C 1.379926 2.397149 2.726021 2.523055 1.489392 7 H 1.100777 2.176131 3.390991 3.993261 3.482317 8 H 2.176003 1.100847 2.164503 3.483571 3.990201 9 H 3.400867 2.157628 1.102327 2.207819 3.512467 10 H 3.500622 3.006604 2.116031 1.126411 2.170158 11 H 3.824996 3.379348 2.152831 1.122673 2.177348 12 H 3.381444 3.830588 3.301923 2.177560 1.122461 13 H 2.995733 3.482831 3.255542 2.169073 1.126592 14 H 2.157962 3.400351 3.816654 3.510657 2.208006 15 C 3.042277 2.699844 2.199999 2.737497 3.109266 16 C 2.700244 3.042881 2.938340 3.097016 2.742054 17 C 3.375428 2.864084 2.848552 3.894912 4.321089 18 H 3.863031 3.327972 2.381198 2.631423 3.336720 19 C 2.863083 3.381035 3.783860 4.313014 3.894750 20 H 3.329400 3.861692 3.614693 3.318005 2.633243 21 O 3.281184 3.286340 3.730166 4.673075 4.675739 22 O 4.246759 3.435584 3.383303 4.620542 5.304369 23 O 3.436348 4.254430 4.852061 5.295610 4.616632 6 7 8 9 10 6 C 0.000000 7 H 2.164800 0.000000 8 H 3.390414 2.498573 0.000000 9 H 3.817192 4.302914 2.504570 0.000000 10 H 3.267106 4.542669 3.864776 2.587985 0.000000 11 H 3.291441 4.920279 4.303893 2.493545 1.798691 12 H 2.152520 4.304858 4.926845 4.179217 2.894483 13 H 2.116700 3.854923 4.521941 4.211298 2.258870 14 H 1.102292 2.506125 4.303220 4.898650 4.223343 15 C 2.941273 3.833252 3.349453 2.592842 3.808170 16 C 2.200000 3.350116 3.836491 3.680862 4.200263 17 C 3.781357 3.843163 3.021120 2.980434 4.848914 18 H 3.621630 4.768700 3.991582 2.464351 3.624847 19 C 2.842983 3.019241 3.854381 4.476297 5.352509 20 H 2.382212 3.995464 4.770228 4.402842 4.388028 21 O 3.724170 3.381162 3.391643 4.131481 5.656574 22 O 4.849000 4.645687 3.248372 3.130242 5.437898 23 O 3.376352 3.250355 4.660810 5.616449 6.292152 11 12 13 14 15 11 H 0.000000 12 H 2.287056 0.000000 13 H 2.903263 1.799994 0.000000 14 H 4.164793 2.487647 2.597125 0.000000 15 C 2.711601 3.270156 4.208494 3.681284 0.000000 16 C 3.239195 2.730112 3.814500 2.590697 1.394892 17 C 4.029743 4.648510 5.352992 4.469624 1.490874 18 H 2.188112 3.342783 4.404168 4.408022 1.091981 19 C 4.622542 4.039646 4.847877 2.968845 2.323758 20 H 3.302607 2.201396 3.635739 2.465830 2.233609 21 O 4.965543 4.982218 5.653220 4.119515 2.359288 22 O 4.710936 5.701990 6.290799 5.609136 2.505108 23 O 5.674037 4.712237 5.434766 3.115334 3.531195 16 17 18 19 20 16 C 0.000000 17 C 2.323726 0.000000 18 H 2.233464 2.255209 0.000000 19 C 1.490572 2.277971 3.358941 0.000000 20 H 1.092139 3.359593 2.721424 2.254937 0.000000 21 O 2.359157 1.409189 3.355000 1.409392 3.355388 22 O 3.531129 1.220122 2.930743 3.406485 4.547066 23 O 2.504992 3.406368 4.546281 1.220139 2.930363 21 22 23 21 O 0.000000 22 O 2.235982 0.000000 23 O 2.236012 4.440366 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 0.820082 0.700183 1.425075 2 6 0 0.823397 -0.710007 1.421613 3 6 0 1.318213 -1.364777 0.311951 4 6 0 2.401333 -0.759086 -0.511418 5 6 0 2.406440 0.762992 -0.498821 6 6 0 1.315354 1.361231 0.319672 7 1 0 0.279918 1.241286 2.216998 8 1 0 0.287182 -1.257272 2.212080 9 1 0 1.172486 -2.451290 0.196286 10 1 0 3.380751 -1.134960 -0.101221 11 1 0 2.340323 -1.132356 -1.568462 12 1 0 2.362026 1.154521 -1.549845 13 1 0 3.382728 1.123658 -0.067552 14 1 0 1.165101 2.447344 0.206391 15 6 0 -0.283825 -0.698634 -1.040721 16 6 0 -0.280731 0.696254 -1.040592 17 6 0 -1.466020 -1.137437 -0.245376 18 1 0 0.174349 -1.362797 -1.776511 19 6 0 -1.461791 1.140529 -0.247168 20 1 0 0.181762 1.358618 -1.775537 21 8 0 -2.150879 0.003062 0.219428 22 8 0 -1.945927 -2.217599 0.057337 23 8 0 -1.938363 2.222758 0.053495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583048 0.8607072 0.6515036 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 422.8660551587 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= 12.450942 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448686 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329817 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.333D-02 DiagD=F ESCF= -1.466690 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.141D-02 DiagD=F ESCF= -1.427216 Diff= 0.395D-01 RMSDP= 0.126D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.427604 Diff=-0.387D-03 RMSDP= 0.132D-03. It= 7 PL= 0.530D-04 DiagD=F ESCF= -1.427865 Diff=-0.261D-03 RMSDP= 0.208D-04. It= 8 PL= 0.406D-04 DiagD=F ESCF= -1.427753 Diff= 0.112D-03 RMSDP= 0.151D-04. It= 9 PL= 0.278D-04 DiagD=F ESCF= -1.427757 Diff=-0.360D-05 RMSDP= 0.305D-04. It= 10 PL= 0.615D-05 DiagD=F ESCF= -1.427766 Diff=-0.930D-05 RMSDP= 0.294D-05. It= 11 PL= 0.485D-05 DiagD=F ESCF= -1.427760 Diff= 0.532D-05 RMSDP= 0.214D-05. 3-point extrapolation. It= 12 PL= 0.351D-05 DiagD=F ESCF= -1.427761 Diff=-0.719D-07 RMSDP= 0.489D-05. It= 13 PL= 0.135D-04 DiagD=F ESCF= -1.427761 Diff=-0.422D-07 RMSDP= 0.258D-05. It= 14 PL= 0.411D-05 DiagD=F ESCF= -1.427761 Diff= 0.805D-07 RMSDP= 0.189D-05. It= 15 PL= 0.309D-05 DiagD=F ESCF= -1.427761 Diff=-0.562D-07 RMSDP= 0.496D-05. It= 16 PL= 0.440D-06 DiagD=F ESCF= -1.427761 Diff=-0.226D-06 RMSDP= 0.922D-07. It= 17 PL= 0.255D-06 DiagD=F ESCF= -1.427761 Diff= 0.160D-06 RMSDP= 0.645D-07. Energy= -0.052470265398 NIter= 18. Dipole moment= 2.222591 -0.004228 -0.801158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039398 0.000062014 -0.000027545 2 6 0.000072705 0.000127851 0.000341851 3 6 -0.010396986 0.002922483 0.002710177 4 6 -0.000009107 0.000328335 0.000270628 5 6 0.000000054 0.000053813 -0.000025586 6 6 -0.010209205 0.002996345 -0.003782622 7 1 0.000017744 -0.000012026 -0.000023464 8 1 -0.000014847 0.000021530 0.000011103 9 1 0.000088587 -0.000061027 0.000097467 10 1 -0.000155701 0.000025312 -0.000215100 11 1 0.000007680 -0.000059442 0.000023344 12 1 0.000027781 0.000004008 0.000002798 13 1 0.000024736 -0.000053954 0.000026253 14 1 0.000018437 -0.000098668 -0.000123780 15 6 0.010249092 -0.003528379 -0.003497859 16 6 0.010271965 -0.002954713 0.004090831 17 6 0.000020860 0.000176052 0.000034676 18 1 0.000080817 0.000041046 0.000070105 19 6 -0.000074141 -0.000049780 0.000004361 20 1 0.000002371 0.000045316 0.000054749 21 8 -0.000001476 -0.000021646 -0.000056864 22 8 0.000005731 0.000005629 -0.000010934 23 8 0.000012301 0.000029903 0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396986 RMS 0.002725953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011366666 RMS 0.001431842 Search for a local minimum. Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.5431663E-06 0.1034699E-04 0.5249509E-01 Update second derivatives using D2CorL and points 26 27 Trust test= 1.04D+00 RLast= 1.44D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 4.40837456D-07. Quartic linear search produced a step of 0.04087. Iteration 1 RMS(Cart)= 0.00107768 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66489 0.00011 0.00001 0.00034 0.00035 2.66524 R2 2.60768 0.00003 -0.00001 0.00007 0.00006 2.60774 R3 2.08017 0.00001 0.00000 0.00006 0.00007 2.08024 R4 5.66112 -0.00002 0.00014 -0.00043 -0.00029 5.66082 R5 2.60818 -0.00031 0.00001 -0.00066 -0.00065 2.60753 R6 2.08030 -0.00001 0.00000 -0.00005 -0.00005 2.08024 R7 5.68166 0.00005 0.00005 -0.00198 -0.00193 5.67973 R8 2.81433 0.00015 0.00001 0.00016 0.00017 2.81450 R9 2.08310 0.00008 -0.00002 0.00015 0.00013 2.08323 R10 4.15740 0.01125 0.00000 0.00000 0.00000 4.15740 R11 2.87642 0.00003 0.00001 0.00055 0.00056 2.87698 R12 2.12861 0.00004 0.00000 0.00039 0.00039 2.12899 R13 2.12154 -0.00001 -0.00001 -0.00034 -0.00035 2.12119 R14 5.17312 0.00005 0.00002 0.00277 0.00279 5.17591 R15 2.81454 0.00004 0.00003 -0.00001 0.00002 2.81456 R16 2.12114 0.00002 0.00001 -0.00001 0.00000 2.12114 R17 2.12895 -0.00004 -0.00001 -0.00013 -0.00014 2.12881 R18 2.08303 0.00013 0.00000 0.00047 0.00047 2.08351 R19 4.15740 0.01137 0.00000 0.00000 0.00000 4.15740 R20 4.89976 -0.00001 -0.00014 -0.00218 -0.00233 4.89744 R21 2.63596 -0.00030 0.00003 -0.00066 -0.00063 2.63533 R22 2.81734 -0.00013 -0.00004 -0.00062 -0.00065 2.81669 R23 2.06354 0.00010 -0.00001 0.00071 0.00070 2.06425 R24 2.81677 0.00001 0.00001 0.00006 0.00007 2.81685 R25 2.06384 0.00000 0.00001 0.00006 0.00007 2.06391 R26 2.66298 0.00003 -0.00001 0.00040 0.00039 2.66337 R27 2.30570 -0.00001 0.00000 -0.00004 -0.00004 2.30566 R28 2.66336 -0.00006 0.00001 -0.00003 -0.00002 2.66335 R29 2.30573 -0.00004 0.00000 -0.00005 -0.00005 2.30568 A1 2.06716 0.00001 -0.00001 0.00020 0.00018 2.06735 A2 2.08803 0.00001 0.00001 -0.00007 -0.00006 2.08798 A3 2.11407 -0.00003 0.00001 -0.00033 -0.00032 2.11375 A4 2.06829 -0.00003 -0.00001 -0.00055 -0.00056 2.06773 A5 2.08773 0.00003 0.00000 0.00017 0.00017 2.08790 A6 2.11309 0.00000 0.00001 0.00040 0.00041 2.11350 A7 2.10865 0.00007 0.00003 0.00050 0.00054 2.10919 A8 2.09968 -0.00007 0.00008 -0.00063 -0.00056 2.09912 A9 1.66054 0.00003 0.00001 -0.00013 -0.00011 1.66042 A10 2.02528 0.00001 -0.00009 0.00022 0.00013 2.02541 A11 1.98728 -0.00003 -0.00005 -0.00070 -0.00076 1.98653 A12 1.87059 0.00009 0.00004 0.00022 0.00026 1.87085 A13 1.92389 -0.00006 -0.00002 -0.00063 -0.00065 1.92324 A14 1.90471 -0.00008 -0.00003 -0.00109 -0.00112 1.90360 A15 1.91819 0.00004 0.00001 0.00085 0.00086 1.91905 A16 1.55361 -0.00004 -0.00004 -0.00089 -0.00093 1.55268 A17 1.85374 0.00004 0.00006 0.00148 0.00154 1.85527 A18 2.76701 0.00011 0.00005 0.00054 0.00058 2.76758 A19 1.34076 -0.00003 -0.00003 0.00089 0.00086 1.34162 A20 1.98640 -0.00003 0.00003 0.00018 0.00021 1.98661 A21 1.91869 0.00001 0.00001 -0.00022 -0.00020 1.91849 A22 1.90308 -0.00001 0.00008 -0.00034 -0.00026 1.90282 A23 1.92355 0.00002 -0.00008 0.00004 -0.00004 1.92351 A24 1.87117 -0.00001 0.00001 -0.00006 -0.00006 1.87111 A25 1.85570 0.00003 -0.00005 0.00042 0.00036 1.85606 A26 2.10683 -0.00002 0.00001 -0.00028 -0.00027 2.10656 A27 2.10066 -0.00007 0.00019 -0.00065 -0.00046 2.10020 A28 1.66103 -0.00003 0.00005 0.00049 0.00055 1.66158 A29 2.02545 0.00009 -0.00016 0.00102 0.00085 2.02630 A30 1.64113 -0.00001 -0.00004 -0.00017 -0.00021 1.64092 A31 1.70661 0.00002 -0.00012 -0.00061 -0.00073 1.70588 A32 1.87666 0.00002 0.00001 -0.00002 -0.00001 1.87665 A33 1.73179 -0.00003 0.00000 0.00095 0.00095 1.73275 A34 1.49532 0.00004 -0.00009 -0.00016 -0.00025 1.49507 A35 0.85250 0.00004 -0.00002 0.00001 -0.00001 0.85249 A36 1.59069 0.00002 0.00000 -0.00024 -0.00024 1.59045 A37 2.30251 0.00001 0.00000 0.00059 0.00059 2.30310 A38 1.27165 0.00002 -0.00008 0.00032 0.00025 1.27190 A39 2.31131 0.00005 0.00003 0.00030 0.00033 2.31164 A40 1.56271 -0.00006 0.00003 0.00067 0.00069 1.56340 A41 1.23944 0.00003 -0.00013 -0.00047 -0.00059 1.23884 A42 1.87134 0.00005 0.00003 0.00042 0.00045 1.87179 A43 2.22351 0.00000 0.00002 -0.00016 -0.00015 2.22336 A44 2.10965 -0.00007 -0.00001 -0.00059 -0.00060 2.10906 A45 1.87961 0.00004 -0.00003 -0.00001 -0.00004 1.87957 A46 1.72707 -0.00005 -0.00005 -0.00055 -0.00060 1.72647 A47 1.49626 0.00000 0.00010 0.00025 0.00035 1.49661 A48 1.87166 0.00002 -0.00004 -0.00009 -0.00013 1.87153 A49 2.22353 -0.00008 0.00000 -0.00041 -0.00041 2.22312 A50 2.10945 0.00007 0.00003 0.00064 0.00066 2.11011 A51 1.89983 0.00001 0.00000 -0.00016 -0.00016 1.89966 A52 2.35295 0.00000 0.00001 0.00015 0.00015 2.35310 A53 2.03030 0.00000 -0.00001 0.00001 0.00001 2.03031 A54 1.89977 -0.00001 0.00002 -0.00003 -0.00001 1.89976 A55 2.35325 -0.00001 0.00000 -0.00028 -0.00028 2.35296 A56 2.03007 0.00002 -0.00002 0.00031 0.00029 2.03036 A57 1.88217 -0.00007 -0.00001 -0.00014 -0.00015 1.88202 D1 -0.00302 0.00002 0.00000 0.00092 0.00092 -0.00210 D2 -2.96707 0.00001 -0.00005 0.00080 0.00075 -2.96632 D3 2.96214 -0.00002 0.00004 -0.00035 -0.00031 2.96183 D4 -0.54116 -0.00003 0.00001 -0.00087 -0.00086 -0.54202 D5 2.94881 -0.00007 -0.00007 -0.00137 -0.00144 2.94738 D6 2.77961 0.00001 -0.00003 0.00039 0.00036 2.77998 D7 0.53795 0.00003 0.00003 0.00067 0.00071 0.53866 D8 -2.94980 0.00005 0.00008 0.00101 0.00109 -2.94871 D9 -2.78386 0.00005 0.00008 0.00077 0.00085 -2.78302 D10 -0.50570 -0.00006 -0.00003 -0.00190 -0.00193 -0.50764 D11 1.60244 -0.00012 -0.00008 -0.00355 -0.00363 1.59881 D12 2.96798 -0.00007 -0.00011 -0.00206 -0.00216 2.96582 D13 1.01554 0.00005 0.00005 0.00156 0.00161 1.01715 D14 -0.92974 -0.00001 0.00002 0.00072 0.00073 -0.92901 D15 -0.01400 0.00001 0.00002 0.00143 0.00145 -0.01255 D16 -2.18127 0.00000 0.00010 0.00141 0.00151 -2.17976 D17 -2.10295 -0.00003 0.00003 0.00238 0.00240 -2.10054 D18 -2.63642 0.00000 -0.00002 -0.00056 -0.00058 -2.63701 D19 0.00781 0.00000 0.00005 0.00049 0.00054 0.00835 D20 -0.04552 -0.00012 -0.00015 -0.00803 -0.00819 -0.05371 D21 0.52707 -0.00002 -0.00001 -0.00046 -0.00047 0.52660 D22 -2.94858 -0.00002 0.00013 -0.00028 -0.00015 -2.94872 D23 2.69172 -0.00001 -0.00004 -0.00057 -0.00061 2.69111 D24 -1.00687 0.00005 0.00005 0.00132 0.00137 -1.00549 D25 0.93774 0.00007 -0.00002 0.00100 0.00098 0.93872 D26 1.11132 0.00003 0.00006 0.00108 0.00114 1.11247 D27 -0.00546 0.00002 -0.00006 -0.00118 -0.00125 -0.00671 D28 -1.84969 0.00005 0.00002 -0.00052 -0.00050 -1.85019 D29 -0.51162 -0.00002 -0.00006 -0.00062 -0.00068 -0.51230 D30 1.94835 -0.00002 -0.00002 -0.00026 -0.00028 1.94807 D31 -1.21004 0.00000 0.00000 -0.00045 -0.00045 -1.21049 D32 1.88096 0.00003 0.00000 -0.00030 -0.00030 1.88066 D33 -1.94726 -0.00006 0.00003 -0.00021 -0.00018 -1.94744 D34 1.21075 -0.00001 -0.00001 0.00016 0.00016 1.21091 D35 0.00366 -0.00003 -0.00003 -0.00046 -0.00050 0.00317 D36 0.00344 0.00003 0.00002 0.00045 0.00047 0.00390 D37 -3.12486 0.00001 0.00000 0.00059 0.00060 -3.12426 D38 -0.00436 0.00000 0.00001 -0.00001 0.00000 -0.00435 D39 3.12425 -0.00004 0.00004 -0.00031 -0.00027 3.12398 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004681 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-1.851360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514857 -0.697499 0.067498 2 6 0 0.484607 -0.630451 1.475960 3 6 0 1.135897 0.414401 2.098919 4 6 0 1.255849 1.743020 1.436647 5 6 0 1.277896 1.672287 -0.083983 6 6 0 1.192417 0.286513 -0.623092 7 1 0 0.153081 -1.603680 -0.442153 8 1 0 0.097364 -1.484036 2.053225 9 1 0 1.288743 0.402119 3.190600 10 1 0 0.371158 2.359182 1.763649 11 1 0 2.168615 2.280269 1.808396 12 1 0 2.195332 2.185515 -0.477459 13 1 0 0.396129 2.243168 -0.490951 14 1 0 1.393900 0.172134 -1.701018 15 6 0 3.154120 -0.230226 1.506272 16 6 0 3.184191 -0.288488 0.113257 17 6 0 3.114704 -1.633753 2.006507 18 1 0 3.510674 0.581773 2.144050 19 6 0 3.164865 -1.729136 -0.268948 20 1 0 3.567488 0.469000 -0.573870 21 8 0 3.119265 -2.510569 0.903076 22 8 0 3.095870 -2.153184 3.110356 23 8 0 3.193963 -2.339065 -1.325271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410382 0.000000 3 C 2.397641 1.379845 0.000000 4 C 2.894784 2.495942 1.489369 0.000000 5 C 2.494205 2.892288 2.523390 1.522434 0.000000 6 C 1.379957 2.397465 2.725600 2.523483 1.489401 7 H 1.100813 2.176291 3.390520 3.993293 3.482162 8 H 2.176247 1.100818 2.164418 3.483698 3.990450 9 H 3.400268 2.157040 1.102397 2.208042 3.512312 10 H 3.498696 3.005585 2.116460 1.126616 2.169733 11 H 3.825277 3.379155 2.152295 1.122486 2.178100 12 H 3.381234 3.830417 3.301056 2.177667 1.122459 13 H 2.995578 3.483426 3.255622 2.169078 1.126518 14 H 2.157922 3.400610 3.816383 3.511650 2.208782 15 C 3.042059 2.699518 2.199999 2.738975 3.109450 16 C 2.700875 3.043297 2.938097 3.097885 2.741806 17 C 3.375727 2.864525 2.849412 3.896496 4.321332 18 H 3.863098 3.327599 2.381095 2.633088 3.337461 19 C 2.863566 3.381656 3.783947 4.313846 3.894167 20 H 3.330259 3.861962 3.613781 3.317979 2.632512 21 O 3.281517 3.287015 3.730850 4.674403 4.675597 22 O 4.247309 3.436373 3.384818 4.622488 5.305003 23 O 3.436880 4.255216 4.852039 5.296026 4.615522 6 7 8 9 10 6 C 0.000000 7 H 2.164668 0.000000 8 H 3.390672 2.498865 0.000000 9 H 3.816659 4.302307 2.504114 0.000000 10 H 3.266031 4.540638 3.863825 2.590028 0.000000 11 H 3.292440 4.920610 4.303489 2.492410 1.799744 12 H 2.152500 4.304653 4.926605 4.178165 2.894881 13 H 2.116609 3.854828 4.522626 4.211892 2.257721 14 H 1.102544 2.505572 4.303283 4.898150 4.222926 15 C 2.941002 3.832619 3.348874 2.591612 3.810007 16 C 2.200000 3.350498 3.836837 3.679634 4.200846 17 C 3.781190 3.842922 3.021413 2.980098 4.850727 18 H 3.621957 4.768446 3.990802 2.462625 3.627733 19 C 2.842325 3.019367 3.855143 4.475551 5.352625 20 H 2.382580 3.996439 4.770507 4.400953 4.387859 21 O 3.723654 3.380878 3.392418 4.131263 5.657487 22 O 4.849112 4.645673 3.249049 3.130770 5.440508 23 O 3.375336 3.250792 4.661998 5.615785 6.291516 11 12 13 14 15 11 H 0.000000 12 H 2.287974 0.000000 13 H 2.903460 1.800176 0.000000 14 H 4.166582 2.488593 2.597882 0.000000 15 C 2.713869 3.269598 4.208693 3.680622 0.000000 16 C 3.240896 2.729008 3.814137 2.590156 1.394558 17 C 4.031613 4.647811 5.353360 4.468572 1.490529 18 H 2.190588 3.342817 4.404981 4.408298 1.092352 19 C 4.624198 4.038313 4.847101 2.966811 2.323414 20 H 3.303443 2.199667 3.634840 2.466389 2.233111 21 O 4.967441 4.981239 5.653035 4.117655 2.359031 22 O 4.712793 5.701553 6.291735 5.608309 2.504845 23 O 5.675337 4.710401 5.433306 3.112479 3.530782 16 17 18 19 20 16 C 0.000000 17 C 2.323567 0.000000 18 H 2.233398 2.254832 0.000000 19 C 1.490611 2.278006 3.358935 0.000000 20 H 1.092176 3.359305 2.720852 2.255412 0.000000 21 O 2.359168 1.409393 3.354966 1.409382 3.355608 22 O 3.530934 1.220101 2.930154 3.406505 4.546625 23 O 2.504860 3.406536 4.546184 1.220114 2.930760 21 22 23 21 O 0.000000 22 O 2.236148 0.000000 23 O 2.236185 4.440603 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 0.820733 0.699263 1.425343 2 6 0 0.823932 -0.711109 1.421298 3 6 0 1.318686 -1.364621 0.311293 4 6 0 2.402369 -0.759018 -0.511567 5 6 0 2.406041 0.763361 -0.499170 6 6 0 1.314973 1.360963 0.319829 7 1 0 0.280358 1.240046 2.217390 8 1 0 0.287891 -1.258801 2.211547 9 1 0 1.171910 -2.450960 0.194654 10 1 0 3.381954 -1.132804 -0.099305 11 1 0 2.341854 -1.133333 -1.568071 12 1 0 2.360569 1.154495 -1.550294 13 1 0 3.382215 1.124706 -0.068409 14 1 0 1.163160 2.447167 0.207064 15 6 0 -0.284437 -0.698605 -1.040157 16 6 0 -0.280922 0.695948 -1.040641 17 6 0 -1.466574 -1.137246 -0.245284 18 1 0 0.173342 -1.363324 -1.776242 19 6 0 -1.461574 1.140754 -0.246834 20 1 0 0.181963 1.357514 -1.776111 21 8 0 -2.151026 0.003586 0.219922 22 8 0 -1.947086 -2.217267 0.056890 23 8 0 -1.937463 2.223325 0.053578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583305 0.8605685 0.6514115 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 422.8564536969 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= 12.450065 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448757 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329846 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= -1.466746 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.427265 Diff= 0.395D-01 RMSDP= 0.127D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.427655 Diff=-0.390D-03 RMSDP= 0.133D-03. It= 7 PL= 0.542D-04 DiagD=F ESCF= -1.427919 Diff=-0.265D-03 RMSDP= 0.213D-04. It= 8 PL= 0.413D-04 DiagD=F ESCF= -1.427807 Diff= 0.113D-03 RMSDP= 0.154D-04. It= 9 PL= 0.285D-04 DiagD=F ESCF= -1.427810 Diff=-0.377D-05 RMSDP= 0.316D-04. It= 10 PL= 0.615D-05 DiagD=F ESCF= -1.427820 Diff=-0.992D-05 RMSDP= 0.292D-05. It= 11 PL= 0.490D-05 DiagD=F ESCF= -1.427815 Diff= 0.574D-05 RMSDP= 0.212D-05. 3-point extrapolation. It= 12 PL= 0.347D-05 DiagD=F ESCF= -1.427815 Diff=-0.708D-07 RMSDP= 0.480D-05. It= 13 PL= 0.133D-04 DiagD=F ESCF= -1.427815 Diff=-0.425D-07 RMSDP= 0.256D-05. It= 14 PL= 0.407D-05 DiagD=F ESCF= -1.427815 Diff= 0.810D-07 RMSDP= 0.188D-05. It= 15 PL= 0.306D-05 DiagD=F ESCF= -1.427815 Diff=-0.557D-07 RMSDP= 0.489D-05. It= 16 PL= 0.444D-06 DiagD=F ESCF= -1.427815 Diff=-0.220D-06 RMSDP= 0.101D-06. It= 17 PL= 0.272D-06 DiagD=F ESCF= -1.427815 Diff= 0.155D-06 RMSDP= 0.711D-07. Energy= -0.052472253525 NIter= 18. Dipole moment= 2.221635 -0.005538 -0.801431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022714 -0.000042034 -0.000006813 2 6 -0.000076970 -0.000009917 -0.000086269 3 6 -0.010295653 0.003199706 0.003126456 4 6 -0.000194263 0.000034995 0.000043433 5 6 0.000116877 0.000089275 0.000058607 6 6 -0.010267293 0.002933370 -0.003805694 7 1 -0.000005190 0.000007536 -0.000000048 8 1 -0.000005366 0.000005863 0.000004048 9 1 0.000060187 0.000004552 0.000093349 10 1 0.000036506 -0.000028910 -0.000141682 11 1 0.000012211 0.000050011 -0.000018001 12 1 0.000004221 0.000021530 -0.000010003 13 1 0.000015352 -0.000024205 0.000000987 14 1 -0.000023123 -0.000000430 0.000042845 15 6 0.010448614 -0.003034007 -0.003055042 16 6 0.010254417 -0.002975295 0.003837525 17 6 -0.000045065 -0.000100505 -0.000022920 18 1 -0.000021863 -0.000086622 -0.000071283 19 6 -0.000018503 -0.000013622 0.000001205 20 1 -0.000017271 -0.000013644 0.000018166 21 8 0.000002473 0.000031578 -0.000002425 22 8 -0.000000545 -0.000019951 -0.000005901 23 8 -0.000002467 -0.000029272 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448614 RMS 0.002721666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011340949 RMS 0.001429864 Search for a local minimum. Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2643473E-06 0.5202991E-05 0.5080681E-01 Update second derivatives using D2CorL and points 27 28 Trust test= 1.07D+00 RLast= 1.24D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 3.10167437D-07. Quartic linear search produced a step of 0.08143. Iteration 1 RMS(Cart)= 0.00211332 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66524 -0.00001 0.00003 -0.00010 -0.00007 2.66516 R2 2.60774 0.00000 0.00000 -0.00001 0.00000 2.60774 R3 2.08024 0.00000 0.00001 -0.00002 -0.00002 2.08022 R4 5.66082 0.00000 -0.00002 0.00312 0.00310 5.66392 R5 2.60753 0.00006 -0.00005 0.00010 0.00004 2.60757 R6 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 R7 5.67973 0.00003 -0.00016 -0.00373 -0.00388 5.67585 R8 2.81450 0.00010 0.00001 0.00043 0.00044 2.81494 R9 2.08323 0.00006 0.00001 0.00003 0.00004 2.08327 R10 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R11 2.87698 -0.00006 0.00005 -0.00018 -0.00014 2.87685 R12 2.12899 -0.00010 0.00003 -0.00025 -0.00022 2.12877 R13 2.12119 0.00003 -0.00003 0.00002 -0.00001 2.12118 R14 5.17591 0.00001 0.00023 0.00152 0.00175 5.17766 R15 2.81456 0.00003 0.00000 -0.00005 -0.00004 2.81451 R16 2.12114 0.00002 0.00000 0.00003 0.00003 2.12117 R17 2.12881 -0.00002 -0.00001 -0.00011 -0.00012 2.12869 R18 2.08351 -0.00005 0.00004 0.00007 0.00010 2.08361 R19 4.15740 0.01134 0.00000 0.00000 0.00000 4.15740 R20 4.89744 0.00003 -0.00019 -0.00215 -0.00234 4.89510 R21 2.63533 -0.00003 -0.00005 0.00010 0.00005 2.63538 R22 2.81669 0.00010 -0.00005 0.00022 0.00017 2.81686 R23 2.06425 -0.00011 0.00006 -0.00039 -0.00033 2.06392 R24 2.81685 0.00003 0.00001 0.00000 0.00001 2.81686 R25 2.06391 -0.00003 0.00001 -0.00010 -0.00009 2.06382 R26 2.66337 -0.00003 0.00003 -0.00010 -0.00007 2.66329 R27 2.30566 0.00000 0.00000 0.00001 0.00000 2.30566 R28 2.66335 -0.00004 0.00000 -0.00012 -0.00012 2.66322 R29 2.30568 0.00002 0.00000 -0.00001 -0.00001 2.30567 A1 2.06735 0.00000 0.00001 -0.00001 0.00000 2.06734 A2 2.08798 0.00000 0.00000 0.00012 0.00012 2.08809 A3 2.11375 0.00000 -0.00003 -0.00002 -0.00004 2.11371 A4 2.06773 0.00002 -0.00005 0.00002 -0.00003 2.06770 A5 2.08790 0.00000 0.00001 0.00012 0.00014 2.08804 A6 2.11350 -0.00001 0.00003 -0.00019 -0.00015 2.11334 A7 2.10919 -0.00007 0.00004 -0.00103 -0.00099 2.10820 A8 2.09912 0.00004 -0.00005 0.00117 0.00112 2.10024 A9 1.66042 0.00001 -0.00001 0.00088 0.00087 1.66129 A10 2.02541 0.00003 0.00001 -0.00023 -0.00022 2.02519 A11 1.98653 0.00004 -0.00006 0.00016 0.00009 1.98662 A12 1.87085 0.00005 0.00002 0.00087 0.00090 1.87175 A13 1.92324 0.00003 -0.00005 0.00005 -0.00001 1.92323 A14 1.90360 -0.00006 -0.00009 -0.00102 -0.00111 1.90248 A15 1.91905 -0.00005 0.00007 -0.00018 -0.00011 1.91894 A16 1.55268 0.00000 -0.00008 -0.00179 -0.00186 1.55081 A17 1.85527 -0.00002 0.00013 0.00013 0.00025 1.85553 A18 2.76758 0.00007 0.00005 0.00174 0.00178 2.76936 A19 1.34162 0.00004 0.00007 0.00221 0.00228 1.34390 A20 1.98661 -0.00002 0.00002 -0.00014 -0.00012 1.98649 A21 1.91849 0.00001 -0.00002 0.00042 0.00040 1.91889 A22 1.90282 0.00000 -0.00002 -0.00021 -0.00023 1.90258 A23 1.92351 0.00004 0.00000 0.00005 0.00005 1.92356 A24 1.87111 -0.00003 0.00000 0.00006 0.00006 1.87117 A25 1.85606 -0.00001 0.00003 -0.00020 -0.00017 1.85589 A26 2.10656 0.00002 -0.00002 0.00054 0.00052 2.10708 A27 2.10020 -0.00002 -0.00004 -0.00045 -0.00048 2.09972 A28 1.66158 0.00002 0.00004 0.00008 0.00013 1.66170 A29 2.02630 0.00000 0.00007 0.00015 0.00022 2.02652 A30 1.64092 -0.00002 -0.00002 -0.00054 -0.00056 1.64036 A31 1.70588 0.00000 -0.00006 -0.00026 -0.00032 1.70555 A32 1.87665 0.00002 0.00000 0.00024 0.00023 1.87689 A33 1.73275 -0.00004 0.00008 -0.00176 -0.00168 1.73106 A34 1.49507 0.00002 -0.00002 0.00080 0.00078 1.49585 A35 0.85249 0.00004 0.00000 0.00004 0.00004 0.85253 A36 1.59045 -0.00001 -0.00002 0.00092 0.00090 1.59134 A37 2.30310 -0.00002 0.00005 -0.00185 -0.00180 2.30130 A38 1.27190 0.00003 0.00002 0.00074 0.00076 1.27266 A39 2.31164 0.00003 0.00003 0.00052 0.00055 2.31219 A40 1.56340 -0.00002 0.00006 -0.00173 -0.00167 1.56173 A41 1.23884 0.00000 -0.00005 0.00047 0.00042 1.23926 A42 1.87179 -0.00005 0.00004 -0.00044 -0.00040 1.87139 A43 2.22336 0.00002 -0.00001 0.00107 0.00105 2.22442 A44 2.10906 0.00004 -0.00005 -0.00042 -0.00046 2.10859 A45 1.87957 0.00001 0.00000 -0.00026 -0.00027 1.87930 A46 1.72647 -0.00003 -0.00005 -0.00013 -0.00018 1.72629 A47 1.49661 -0.00002 0.00003 -0.00037 -0.00034 1.49627 A48 1.87153 0.00003 -0.00001 0.00028 0.00027 1.87180 A49 2.22312 -0.00001 -0.00003 0.00013 0.00010 2.22322 A50 2.11011 0.00000 0.00005 -0.00009 -0.00004 2.11007 A51 1.89966 0.00001 -0.00001 0.00027 0.00025 1.89992 A52 2.35310 0.00002 0.00001 -0.00009 -0.00008 2.35302 A53 2.03031 -0.00003 0.00000 -0.00017 -0.00017 2.03014 A54 1.89976 0.00000 0.00000 -0.00007 -0.00007 1.89969 A55 2.35296 0.00003 -0.00002 0.00012 0.00010 2.35306 A56 2.03036 -0.00003 0.00002 -0.00005 -0.00003 2.03033 A57 1.88202 0.00001 -0.00001 -0.00004 -0.00005 1.88197 D1 -0.00210 -0.00002 0.00007 -0.00006 0.00001 -0.00209 D2 -2.96632 -0.00001 0.00006 0.00025 0.00031 -2.96601 D3 2.96183 0.00000 -0.00003 0.00050 0.00047 2.96230 D4 -0.54202 0.00000 -0.00007 0.00066 0.00059 -0.54142 D5 2.94738 0.00000 -0.00012 -0.00019 -0.00031 2.94707 D6 2.77998 -0.00002 0.00003 0.00008 0.00011 2.78008 D7 0.53866 0.00001 0.00006 0.00174 0.00180 0.54046 D8 -2.94871 0.00003 0.00009 0.00137 0.00146 -2.94724 D9 -2.78302 0.00000 0.00007 0.00146 0.00153 -2.78149 D10 -0.50764 -0.00003 -0.00016 -0.00431 -0.00446 -0.51210 D11 1.59881 -0.00004 -0.00030 -0.00489 -0.00518 1.59363 D12 2.96582 -0.00005 -0.00018 -0.00423 -0.00441 2.96141 D13 1.01715 -0.00005 0.00013 -0.00225 -0.00212 1.01503 D14 -0.92901 0.00002 0.00006 -0.00113 -0.00107 -0.93008 D15 -0.01255 0.00005 0.00012 0.00486 0.00498 -0.00757 D16 -2.17976 0.00001 0.00012 0.00457 0.00470 -2.17507 D17 -2.10054 0.00000 0.00020 0.00437 0.00456 -2.09598 D18 -2.63701 -0.00004 -0.00005 -0.00243 -0.00247 -2.63948 D19 0.00835 -0.00003 0.00004 -0.00306 -0.00301 0.00534 D20 -0.05371 -0.00005 -0.00067 -0.00893 -0.00961 -0.06332 D21 0.52660 -0.00002 -0.00004 -0.00329 -0.00333 0.52327 D22 -2.94872 -0.00002 -0.00001 -0.00259 -0.00261 -2.95133 D23 2.69111 0.00001 -0.00005 -0.00281 -0.00286 2.68825 D24 -1.00549 -0.00001 0.00011 -0.00185 -0.00174 -1.00724 D25 0.93872 0.00001 0.00008 -0.00168 -0.00160 0.93712 D26 1.11247 0.00001 0.00009 -0.00138 -0.00128 1.11118 D27 -0.00671 0.00001 -0.00010 0.00225 0.00214 -0.00457 D28 -1.85019 0.00003 -0.00004 0.00239 0.00235 -1.84785 D29 -0.51230 0.00000 -0.00006 0.00194 0.00189 -0.51041 D30 1.94807 0.00002 -0.00002 -0.00095 -0.00098 1.94710 D31 -1.21049 0.00000 -0.00004 -0.00086 -0.00090 -1.21139 D32 1.88066 -0.00005 -0.00002 -0.00062 -0.00064 1.88002 D33 -1.94744 0.00001 -0.00001 0.00009 0.00008 -1.94736 D34 1.21091 0.00000 0.00001 -0.00013 -0.00012 1.21079 D35 0.00317 0.00002 -0.00004 -0.00016 -0.00020 0.00296 D36 0.00390 -0.00002 0.00004 0.00027 0.00031 0.00421 D37 -3.12426 -0.00001 0.00005 0.00020 0.00025 -3.12401 D38 -0.00435 0.00001 0.00000 -0.00007 -0.00007 -0.00443 D39 3.12398 0.00001 -0.00002 0.00011 0.00009 3.12406 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008227 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-1.294633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514836 -0.697269 0.067279 2 6 0 0.484910 -0.631059 1.475751 3 6 0 1.136594 0.413305 2.099164 4 6 0 1.253993 1.742628 1.437326 5 6 0 1.279462 1.672434 -0.083203 6 6 0 1.192482 0.286995 -0.622867 7 1 0 0.152357 -1.602826 -0.442962 8 1 0 0.097887 -1.484937 2.052728 9 1 0 1.291486 0.400802 3.190576 10 1 0 0.366804 2.356525 1.761399 11 1 0 2.164412 2.282474 1.811049 12 1 0 2.198573 2.184153 -0.474769 13 1 0 0.399661 2.245100 -0.491743 14 1 0 1.393722 0.172604 -1.700894 15 6 0 3.155176 -0.229151 1.505386 16 6 0 3.184415 -0.288857 0.112386 17 6 0 3.115228 -1.632428 2.006547 18 1 0 3.511972 0.582674 2.142951 19 6 0 3.163491 -1.729775 -0.268739 20 1 0 3.567361 0.467774 -0.575804 21 8 0 3.118063 -2.510178 0.903901 22 8 0 3.097034 -2.151082 3.110775 23 8 0 3.191065 -2.340611 -1.324570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410344 0.000000 3 C 2.397606 1.379867 0.000000 4 C 2.894214 2.495467 1.489601 0.000000 5 C 2.494552 2.892703 2.523597 1.522361 0.000000 6 C 1.379957 2.397432 2.725534 2.523301 1.489377 7 H 1.100804 2.176322 3.390562 3.992636 3.482401 8 H 2.176298 1.100816 2.164346 3.483170 3.990904 9 H 3.400577 2.157760 1.102419 2.208118 3.512096 10 H 3.495370 3.003532 2.117254 1.126497 2.168751 11 H 3.826317 3.379620 2.152490 1.122482 2.177952 12 H 3.381032 3.829699 3.299824 2.177908 1.122473 13 H 2.997217 3.485770 3.257506 2.168794 1.126456 14 H 2.157674 3.400425 3.816346 3.511827 2.208952 15 C 3.042808 2.700506 2.200000 2.739898 3.107723 16 C 2.701015 3.043550 2.938348 3.099827 2.741124 17 C 3.375991 2.864098 2.847560 3.896051 4.319630 18 H 3.863869 3.328875 2.381811 2.634743 3.335781 19 C 2.862577 3.380121 3.782601 4.314443 3.893457 20 H 3.329983 3.862359 3.614838 3.321087 2.632174 21 O 3.280756 3.285056 3.728488 4.673933 4.674298 22 O 4.247844 3.436127 3.382715 4.621494 5.303238 23 O 3.435116 4.252957 4.850450 5.296523 4.615165 6 7 8 9 10 6 C 0.000000 7 H 2.164635 0.000000 8 H 3.390677 2.499067 0.000000 9 H 3.816425 4.302875 2.505072 0.000000 10 H 3.263345 4.536700 3.861867 2.592766 0.000000 11 H 3.294015 4.921837 4.303756 2.491141 1.799817 12 H 2.152525 4.304558 4.925784 4.175871 2.895779 13 H 2.116586 3.856173 4.525326 4.213818 2.256135 14 H 1.102599 2.505101 4.303058 4.897857 4.220373 15 C 2.940755 3.834053 3.350164 2.590376 3.811336 16 C 2.200000 3.350865 3.836951 3.678867 4.201930 17 C 3.780867 3.844421 3.021296 2.976908 4.850327 18 H 3.621769 4.769734 3.992384 2.461940 3.631006 19 C 2.842120 3.018840 3.853191 4.473323 5.351706 20 H 2.382215 3.995908 4.770693 4.401103 4.390155 21 O 3.723313 3.381233 3.390042 4.127840 5.655927 22 O 4.848879 4.647661 3.249322 3.127057 5.439990 23 O 3.375061 3.248893 4.658978 5.613403 6.289892 11 12 13 14 15 11 H 0.000000 12 H 2.288187 0.000000 13 H 2.901481 1.800024 0.000000 14 H 4.168844 2.489478 2.597199 0.000000 15 C 2.717224 3.264987 4.207529 3.680266 0.000000 16 C 3.246168 2.726246 3.813235 2.589887 1.394585 17 C 4.033452 4.643650 5.352661 4.468428 1.490619 18 H 2.194401 3.337995 4.403606 4.407980 1.092178 19 C 4.628371 4.036378 4.846454 2.966850 2.323673 20 H 3.310359 2.197669 3.633218 2.465291 2.233148 21 O 4.970098 4.978246 5.652450 4.117721 2.359289 22 O 4.713331 5.697159 6.291293 5.608293 2.504890 23 O 5.679704 4.709638 5.432705 3.112605 3.531034 16 17 18 19 20 16 C 0.000000 17 C 2.323320 0.000000 18 H 2.233843 2.254482 0.000000 19 C 1.490616 2.277878 3.359331 0.000000 20 H 1.092128 3.359139 2.721746 2.255354 0.000000 21 O 2.359060 1.409354 3.355017 1.409317 3.355532 22 O 3.530701 1.220103 2.929553 3.406321 4.546480 23 O 2.504911 3.406408 4.546678 1.220107 2.930746 21 22 23 21 O 0.000000 22 O 2.235997 0.000000 23 O 2.236105 4.440388 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 0.820558 0.701050 1.424587 2 6 0 0.822912 -0.709290 1.422117 3 6 0 1.317217 -1.364311 0.312773 4 6 0 2.402967 -0.760014 -0.508740 5 6 0 2.405199 0.762326 -0.501016 6 6 0 1.315104 1.361217 0.318294 7 1 0 0.280975 1.243149 2.216261 8 1 0 0.286405 -1.255910 2.212791 9 1 0 1.169207 -2.450444 0.195581 10 1 0 3.382086 -1.130397 -0.092642 11 1 0 2.345985 -1.137514 -1.564302 12 1 0 2.357620 1.150616 -1.553116 13 1 0 3.381809 1.125653 -0.073082 14 1 0 1.163410 2.447401 0.204642 15 6 0 -0.284019 -0.698627 -1.041076 16 6 0 -0.281301 0.695955 -1.041456 17 6 0 -1.465822 -1.137460 -0.245644 18 1 0 0.173629 -1.363837 -1.776540 19 6 0 -1.461509 1.140414 -0.246784 20 1 0 0.181208 1.357898 -1.776752 21 8 0 -2.150266 0.003034 0.220286 22 8 0 -1.946069 -2.217592 0.056562 23 8 0 -1.937436 2.222787 0.054255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582876 0.8608499 0.6516231 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 422.8809281499 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= 12.450159 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448822 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329906 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.333D-02 DiagD=F ESCF= -1.466785 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.141D-02 DiagD=F ESCF= -1.427308 Diff= 0.395D-01 RMSDP= 0.126D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.427696 Diff=-0.388D-03 RMSDP= 0.132D-03. It= 7 PL= 0.530D-04 DiagD=F ESCF= -1.427958 Diff=-0.262D-03 RMSDP= 0.209D-04. It= 8 PL= 0.405D-04 DiagD=F ESCF= -1.427846 Diff= 0.112D-03 RMSDP= 0.151D-04. It= 9 PL= 0.278D-04 DiagD=F ESCF= -1.427850 Diff=-0.362D-05 RMSDP= 0.306D-04. It= 10 PL= 0.619D-05 DiagD=F ESCF= -1.427859 Diff=-0.931D-05 RMSDP= 0.296D-05. It= 11 PL= 0.489D-05 DiagD=F ESCF= -1.427854 Diff= 0.532D-05 RMSDP= 0.215D-05. 3-point extrapolation. It= 12 PL= 0.352D-05 DiagD=F ESCF= -1.427854 Diff=-0.729D-07 RMSDP= 0.493D-05. It= 13 PL= 0.136D-04 DiagD=F ESCF= -1.427854 Diff=-0.426D-07 RMSDP= 0.259D-05. It= 14 PL= 0.412D-05 DiagD=F ESCF= -1.427854 Diff= 0.814D-07 RMSDP= 0.190D-05. It= 15 PL= 0.310D-05 DiagD=F ESCF= -1.427854 Diff=-0.570D-07 RMSDP= 0.501D-05. It= 16 PL= 0.447D-06 DiagD=F ESCF= -1.427854 Diff=-0.230D-06 RMSDP= 0.878D-07. It= 17 PL= 0.236D-06 DiagD=F ESCF= -1.427854 Diff= 0.164D-06 RMSDP= 0.611D-07. Energy= -0.052473690305 NIter= 18. Dipole moment= 2.220818 -0.004419 -0.801805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038989 0.000030493 0.000014932 2 6 -0.000026862 -0.000075618 0.000024212 3 6 -0.010287271 0.003486855 0.003026312 4 6 -0.000035451 -0.000045666 0.000062102 5 6 0.000089102 0.000011285 -0.000026820 6 6 -0.010204310 0.002888708 -0.003887343 7 1 0.000003636 -0.000004388 0.000005075 8 1 0.000002257 -0.000015036 -0.000009125 9 1 -0.000027369 -0.000043992 0.000057772 10 1 -0.000007271 -0.000060243 0.000013605 11 1 0.000011635 0.000026970 -0.000001714 12 1 0.000004220 0.000015684 0.000008548 13 1 -0.000020238 -0.000002296 -0.000031524 14 1 -0.000030291 0.000041952 0.000061909 15 6 0.010348254 -0.003311134 -0.003164557 16 6 0.010219369 -0.002894849 0.003856315 17 6 -0.000040954 -0.000097796 0.000047218 18 1 -0.000004658 0.000045701 -0.000085376 19 6 -0.000005456 0.000018313 0.000021256 20 1 0.000030683 0.000000629 0.000003097 21 8 0.000015708 0.000022201 0.000004358 22 8 -0.000001062 -0.000014411 0.000030211 23 8 0.000005318 -0.000023363 -0.000030461 ------------------------------------------------------------------- Cartesian Forces: Max 0.010348254 RMS 0.002720169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011296960 RMS 0.001429099 Search for a local minimum. Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2817529E-06 0.6688247E-05 0.4212656E-01 Update second derivatives using D2CorL and points 28 29 Trust test= 1.11D+00 RLast= 1.92D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 1.57122826D-07. Quartic linear search produced a step of 0.12018. Iteration 1 RMS(Cart)= 0.00251810 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66516 0.00002 -0.00001 0.00003 0.00002 2.66518 R2 2.60774 0.00003 0.00000 -0.00002 -0.00002 2.60772 R3 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 R4 5.66392 0.00000 0.00037 0.00164 0.00201 5.66593 R5 2.60757 0.00008 0.00001 0.00022 0.00022 2.60779 R6 2.08024 0.00001 0.00000 -0.00002 -0.00002 2.08022 R7 5.67585 -0.00002 -0.00047 -0.00442 -0.00488 5.67097 R8 2.81494 -0.00006 0.00005 -0.00026 -0.00020 2.81473 R9 2.08327 0.00003 0.00000 0.00017 0.00018 2.08345 R10 4.15740 0.01129 0.00000 0.00000 0.00000 4.15740 R11 2.87685 0.00005 -0.00002 0.00023 0.00021 2.87706 R12 2.12877 -0.00001 -0.00003 0.00023 0.00020 2.12897 R13 2.12118 0.00002 0.00000 -0.00004 -0.00004 2.12115 R14 5.17766 -0.00001 0.00021 0.00093 0.00114 5.17880 R15 2.81451 0.00002 -0.00001 0.00016 0.00016 2.81467 R16 2.12117 0.00001 0.00000 -0.00003 -0.00003 2.12114 R17 2.12869 0.00003 -0.00001 0.00002 0.00001 2.12870 R18 2.08361 -0.00007 0.00001 -0.00017 -0.00016 2.08345 R19 4.15740 0.01130 0.00000 0.00000 0.00000 4.15740 R20 4.89510 0.00003 -0.00028 -0.00013 -0.00041 4.89469 R21 2.63538 -0.00007 0.00001 -0.00012 -0.00011 2.63527 R22 2.81686 0.00010 0.00002 0.00018 0.00020 2.81707 R23 2.06392 -0.00002 -0.00004 -0.00026 -0.00030 2.06362 R24 2.81686 0.00001 0.00000 0.00020 0.00020 2.81706 R25 2.06382 0.00001 -0.00001 0.00012 0.00011 2.06393 R26 2.66329 -0.00002 -0.00001 -0.00012 -0.00013 2.66317 R27 2.30566 0.00003 0.00000 0.00000 0.00000 2.30566 R28 2.66322 0.00001 -0.00001 0.00002 0.00001 2.66323 R29 2.30567 0.00004 0.00000 0.00002 0.00002 2.30569 A1 2.06734 0.00002 0.00000 0.00014 0.00013 2.06748 A2 2.08809 -0.00001 0.00001 -0.00004 -0.00003 2.08807 A3 2.11371 0.00000 -0.00001 -0.00013 -0.00013 2.11358 A4 2.06770 -0.00002 0.00000 -0.00011 -0.00011 2.06758 A5 2.08804 0.00000 0.00002 -0.00009 -0.00007 2.08797 A6 2.11334 0.00003 -0.00002 0.00017 0.00015 2.11349 A7 2.10820 0.00000 -0.00012 -0.00039 -0.00051 2.10769 A8 2.10024 -0.00005 0.00013 -0.00098 -0.00084 2.09940 A9 1.66129 -0.00002 0.00010 0.00026 0.00036 1.66166 A10 2.02519 0.00005 -0.00003 0.00117 0.00115 2.02633 A11 1.98662 0.00002 0.00001 -0.00013 -0.00013 1.98649 A12 1.87175 -0.00002 0.00011 -0.00071 -0.00060 1.87115 A13 1.92323 0.00001 0.00000 0.00068 0.00068 1.92391 A14 1.90248 0.00003 -0.00013 0.00008 -0.00006 1.90243 A15 1.91894 -0.00002 -0.00001 -0.00003 -0.00005 1.91889 A16 1.55081 -0.00001 -0.00022 -0.00174 -0.00197 1.54885 A17 1.85553 -0.00001 0.00003 0.00012 0.00015 1.85568 A18 2.76936 -0.00002 0.00021 0.00019 0.00039 2.76975 A19 1.34390 0.00002 0.00027 0.00258 0.00285 1.34675 A20 1.98649 -0.00001 -0.00001 0.00014 0.00013 1.98661 A21 1.91889 -0.00001 0.00005 -0.00045 -0.00040 1.91848 A22 1.90258 0.00003 -0.00003 -0.00013 -0.00016 1.90243 A23 1.92356 0.00003 0.00001 0.00045 0.00046 1.92402 A24 1.87117 -0.00003 0.00001 -0.00021 -0.00020 1.87097 A25 1.85589 0.00000 -0.00002 0.00019 0.00017 1.85606 A26 2.10708 -0.00001 0.00006 0.00001 0.00007 2.10715 A27 2.09972 0.00003 -0.00006 0.00045 0.00040 2.10012 A28 1.66170 -0.00001 0.00002 -0.00002 -0.00001 1.66169 A29 2.02652 -0.00003 0.00003 -0.00054 -0.00051 2.02602 A30 1.64036 0.00000 -0.00007 -0.00010 -0.00017 1.64020 A31 1.70555 0.00003 -0.00004 0.00034 0.00030 1.70585 A32 1.87689 0.00001 0.00003 0.00060 0.00063 1.87752 A33 1.73106 -0.00001 -0.00020 -0.00098 -0.00118 1.72988 A34 1.49585 -0.00001 0.00009 0.00024 0.00033 1.49618 A35 0.85253 0.00000 0.00000 0.00022 0.00022 0.85275 A36 1.59134 0.00001 0.00011 0.00151 0.00161 1.59296 A37 2.30130 -0.00002 -0.00022 -0.00105 -0.00126 2.30003 A38 1.27266 -0.00005 0.00009 -0.00054 -0.00045 1.27221 A39 2.31219 0.00002 0.00007 0.00066 0.00072 2.31291 A40 1.56173 -0.00004 -0.00020 -0.00213 -0.00233 1.55940 A41 1.23926 0.00004 0.00005 0.00119 0.00124 1.24050 A42 1.87139 0.00003 -0.00005 0.00016 0.00011 1.87150 A43 2.22442 -0.00009 0.00013 0.00013 0.00025 2.22467 A44 2.10859 0.00007 -0.00006 -0.00029 -0.00035 2.10824 A45 1.87930 0.00002 -0.00003 -0.00052 -0.00056 1.87875 A46 1.72629 0.00000 -0.00002 0.00120 0.00118 1.72747 A47 1.49627 0.00006 -0.00004 0.00067 0.00063 1.49690 A48 1.87180 -0.00001 0.00003 -0.00016 -0.00012 1.87168 A49 2.22322 -0.00001 0.00001 0.00035 0.00036 2.22358 A50 2.11007 -0.00001 0.00000 -0.00077 -0.00078 2.10929 A51 1.89992 -0.00004 0.00003 -0.00010 -0.00007 1.89985 A52 2.35302 0.00002 -0.00001 -0.00003 -0.00004 2.35298 A53 2.03014 0.00002 -0.00002 0.00013 0.00011 2.03024 A54 1.89969 0.00001 -0.00001 0.00005 0.00004 1.89973 A55 2.35306 0.00000 0.00001 0.00001 0.00003 2.35309 A56 2.03033 -0.00001 0.00000 -0.00007 -0.00007 2.03026 A57 1.88197 0.00001 -0.00001 0.00005 0.00004 1.88202 D1 -0.00209 0.00003 0.00000 0.00107 0.00107 -0.00101 D2 -2.96601 0.00002 0.00004 0.00125 0.00129 -2.96472 D3 2.96230 0.00000 0.00006 0.00085 0.00091 2.96321 D4 -0.54142 -0.00002 0.00007 -0.00011 -0.00004 -0.54146 D5 2.94707 0.00001 -0.00004 0.00024 0.00020 2.94727 D6 2.78008 0.00001 0.00001 0.00010 0.00012 2.78020 D7 0.54046 -0.00001 0.00022 0.00065 0.00087 0.54133 D8 -2.94724 0.00000 0.00018 0.00021 0.00038 -2.94686 D9 -2.78149 0.00000 0.00018 0.00045 0.00063 -2.78086 D10 -0.51210 -0.00002 -0.00054 -0.00316 -0.00370 -0.51580 D11 1.59363 0.00001 -0.00062 -0.00365 -0.00427 1.58936 D12 2.96141 -0.00001 -0.00053 -0.00234 -0.00287 2.95854 D13 1.01503 0.00001 -0.00025 -0.00218 -0.00243 1.01259 D14 -0.93008 -0.00002 -0.00013 -0.00214 -0.00227 -0.93235 D15 -0.00757 0.00002 0.00060 0.00378 0.00438 -0.00319 D16 -2.17507 0.00000 0.00056 0.00342 0.00399 -2.17108 D17 -2.09598 0.00002 0.00055 0.00472 0.00526 -2.09072 D18 -2.63948 -0.00002 -0.00030 -0.00109 -0.00139 -2.64087 D19 0.00534 -0.00002 -0.00036 -0.00279 -0.00315 0.00219 D20 -0.06332 -0.00002 -0.00115 -0.00823 -0.00939 -0.07271 D21 0.52327 0.00000 -0.00040 -0.00245 -0.00285 0.52042 D22 -2.95133 -0.00002 -0.00031 -0.00260 -0.00291 -2.95424 D23 2.68825 0.00000 -0.00034 -0.00258 -0.00292 2.68533 D24 -1.00724 0.00000 -0.00021 -0.00204 -0.00224 -1.00948 D25 0.93712 0.00000 -0.00019 -0.00188 -0.00207 0.93505 D26 1.11118 -0.00001 -0.00015 -0.00205 -0.00220 1.10898 D27 -0.00457 -0.00001 0.00026 0.00246 0.00272 -0.00185 D28 -1.84785 0.00000 0.00028 0.00138 0.00167 -1.84618 D29 -0.51041 0.00001 0.00023 0.00208 0.00231 -0.50810 D30 1.94710 0.00002 -0.00012 0.00005 -0.00007 1.94703 D31 -1.21139 0.00001 -0.00011 -0.00019 -0.00030 -1.21169 D32 1.88002 0.00004 -0.00008 0.00148 0.00140 1.88141 D33 -1.94736 -0.00002 0.00001 -0.00061 -0.00059 -1.94795 D34 1.21079 0.00000 -0.00001 -0.00023 -0.00025 1.21054 D35 0.00296 0.00000 -0.00002 -0.00074 -0.00077 0.00219 D36 0.00421 0.00000 0.00004 -0.00020 -0.00016 0.00405 D37 -3.12401 0.00001 0.00003 -0.00001 0.00002 -3.12399 D38 -0.00443 0.00000 -0.00001 0.00057 0.00056 -0.00387 D39 3.12406 -0.00001 0.00001 0.00027 0.00028 3.12435 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008083 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-6.577758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514301 -0.696304 0.066577 2 6 0 0.485156 -0.631493 1.475140 3 6 0 1.137078 0.412532 2.099132 4 6 0 1.252446 1.742425 1.438326 5 6 0 1.280920 1.672976 -0.082295 6 6 0 1.192394 0.287981 -0.623078 7 1 0 0.150912 -1.601104 -0.444360 8 1 0 0.098810 -1.486131 2.051429 9 1 0 1.292556 0.398089 3.190532 10 1 0 0.362527 2.353288 1.761017 11 1 0 2.160443 2.285023 1.813891 12 1 0 2.201727 2.183578 -0.471288 13 1 0 0.402847 2.247342 -0.492176 14 1 0 1.392918 0.174868 -1.701286 15 6 0 3.155714 -0.228269 1.503750 16 6 0 3.184195 -0.289973 0.110882 17 6 0 3.116317 -1.630876 2.007150 18 1 0 3.512610 0.584264 2.140083 19 6 0 3.162424 -1.731574 -0.268021 20 1 0 3.568286 0.464730 -0.578878 21 8 0 3.118286 -2.510207 0.905848 22 8 0 3.099314 -2.147787 3.112216 23 8 0 3.188806 -2.344084 -1.322925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410354 0.000000 3 C 2.397633 1.379984 0.000000 4 C 2.893778 2.495110 1.489493 0.000000 5 C 2.494665 2.892996 2.523496 1.522473 0.000000 6 C 1.379946 2.397527 2.725619 2.523569 1.489461 7 H 1.100806 2.176315 3.390664 3.992126 3.482472 8 H 2.176257 1.100807 2.164531 3.482864 3.991255 9 H 3.400363 2.157430 1.102514 2.208862 3.512388 10 H 3.492016 3.000947 2.116786 1.126605 2.168887 11 H 3.827688 3.380445 2.152873 1.122462 2.178000 12 H 3.380891 3.828815 3.298051 2.177700 1.122459 13 H 2.998279 3.487807 3.258910 2.168778 1.126459 14 H 2.157834 3.400579 3.816427 3.511999 2.208620 15 C 3.043285 2.700979 2.199999 2.740501 3.105660 16 C 2.701000 3.043460 2.938935 3.102323 2.740975 17 C 3.377829 2.864403 2.846289 3.895732 4.318552 18 H 3.863825 3.329519 2.382084 2.634795 3.332372 19 C 2.862918 3.378840 3.781883 4.316053 3.894293 20 H 3.330382 3.863469 3.617353 3.326370 2.634103 21 O 3.282584 3.284361 3.727132 4.674374 4.674544 22 O 4.250295 3.437002 3.381116 4.620235 5.301857 23 O 3.434949 4.251101 4.849639 5.298448 4.616921 6 7 8 9 10 6 C 0.000000 7 H 2.164548 0.000000 8 H 3.390632 2.498979 0.000000 9 H 3.816513 4.302623 2.504570 0.000000 10 H 3.261607 4.532735 3.859407 2.594468 0.000000 11 H 3.296075 4.923403 4.304458 2.491764 1.799988 12 H 2.152923 4.304694 4.924746 4.174145 2.897351 13 H 2.116510 3.856980 4.527823 4.215881 2.256043 14 H 1.102514 2.505298 4.303080 4.897937 4.218384 15 C 2.940159 3.835185 3.350646 2.590157 3.812153 16 C 2.200000 3.350846 3.836159 3.679127 4.203758 17 C 3.781744 3.847650 3.021300 2.973751 4.849484 18 H 3.620255 4.770346 3.993548 2.463077 3.632652 19 C 2.843535 3.019491 3.850432 4.471405 5.351871 20 H 2.382868 3.995525 4.770916 4.403617 4.395299 21 O 3.725122 3.384500 3.387966 4.124470 5.655007 22 O 4.849920 4.652007 3.250551 3.122818 5.438328 23 O 3.376864 3.248491 4.655150 5.611290 6.289980 11 12 13 14 15 11 H 0.000000 12 H 2.287802 0.000000 13 H 2.899743 1.800131 0.000000 14 H 4.171129 2.490378 2.595638 0.000000 15 C 2.720916 3.260042 4.206025 3.679976 0.000000 16 C 3.252524 2.724449 3.812813 2.590117 1.394525 17 C 4.035505 4.639955 5.352580 4.470269 1.490728 18 H 2.197120 3.330988 4.400596 4.406452 1.092019 19 C 4.633722 4.036418 4.847400 2.969835 2.323606 20 H 3.319764 2.198522 3.633900 2.464964 2.233340 21 O 4.973554 4.976766 5.653526 4.121125 2.359265 22 O 4.713483 5.692792 6.291242 5.610375 2.504973 23 O 5.685576 4.711617 5.434418 3.116647 3.530986 16 17 18 19 20 16 C 0.000000 17 C 2.323458 0.000000 18 H 2.233787 2.254233 0.000000 19 C 1.490723 2.277865 3.359271 0.000000 20 H 1.092187 3.359075 2.722157 2.255019 0.000000 21 O 2.359185 1.409288 3.354785 1.409322 3.355170 22 O 3.530818 1.220105 2.929156 3.406350 4.546356 23 O 2.505034 3.406365 4.546702 1.220117 2.930367 21 22 23 21 O 0.000000 22 O 2.236016 0.000000 23 O 2.236068 4.440385 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 0.821810 0.703920 1.423542 2 6 0 0.822482 -0.706434 1.423127 3 6 0 1.316264 -1.363576 0.314660 4 6 0 2.403541 -0.761579 -0.506326 5 6 0 2.404865 0.760891 -0.503643 6 6 0 1.316100 1.362042 0.315931 7 1 0 0.283450 1.247788 2.214838 8 1 0 0.285006 -1.251190 2.214416 9 1 0 1.166243 -2.449751 0.199535 10 1 0 3.381651 -1.129979 -0.085828 11 1 0 2.350024 -1.142552 -1.560800 12 1 0 2.355283 1.145241 -1.557081 13 1 0 3.382073 1.126053 -0.078634 14 1 0 1.165932 2.448185 0.200690 15 6 0 -0.283548 -0.698153 -1.040998 16 6 0 -0.282028 0.696371 -1.041592 17 6 0 -1.465189 -1.138070 -0.245721 18 1 0 0.174634 -1.363206 -1.776035 19 6 0 -1.462404 1.139793 -0.246392 20 1 0 0.178329 1.358948 -1.777756 21 8 0 -2.150478 0.001818 0.220248 22 8 0 -1.944705 -2.218648 0.056062 23 8 0 -1.939065 2.221734 0.055081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582711 0.8607334 0.6515538 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 422.8663313211 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= 12.450562 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448806 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329921 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.331D-02 DiagD=F ESCF= -1.466802 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.427326 Diff= 0.395D-01 RMSDP= 0.126D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.427713 Diff=-0.387D-03 RMSDP= 0.132D-03. It= 7 PL= 0.527D-04 DiagD=F ESCF= -1.427973 Diff=-0.261D-03 RMSDP= 0.208D-04. It= 8 PL= 0.403D-04 DiagD=F ESCF= -1.427862 Diff= 0.111D-03 RMSDP= 0.150D-04. It= 9 PL= 0.277D-04 DiagD=F ESCF= -1.427866 Diff=-0.360D-05 RMSDP= 0.306D-04. It= 10 PL= 0.614D-05 DiagD=F ESCF= -1.427875 Diff=-0.935D-05 RMSDP= 0.290D-05. It= 11 PL= 0.483D-05 DiagD=F ESCF= -1.427870 Diff= 0.538D-05 RMSDP= 0.211D-05. 3-point extrapolation. It= 12 PL= 0.347D-05 DiagD=F ESCF= -1.427870 Diff=-0.702D-07 RMSDP= 0.480D-05. It= 13 PL= 0.133D-04 DiagD=F ESCF= -1.427870 Diff=-0.416D-07 RMSDP= 0.255D-05. It= 14 PL= 0.406D-05 DiagD=F ESCF= -1.427870 Diff= 0.794D-07 RMSDP= 0.187D-05. It= 15 PL= 0.304D-05 DiagD=F ESCF= -1.427870 Diff=-0.551D-07 RMSDP= 0.487D-05. It= 16 PL= 0.430D-06 DiagD=F ESCF= -1.427870 Diff=-0.219D-06 RMSDP= 0.963D-07. It= 17 PL= 0.257D-06 DiagD=F ESCF= -1.427870 Diff= 0.154D-06 RMSDP= 0.678D-07. Energy= -0.052474275563 NIter= 18. Dipole moment= 2.220654 -0.002538 -0.801817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034266 -0.000019726 0.000039300 2 6 0.000037218 -0.000022866 -0.000043184 3 6 -0.010305873 0.003280622 0.003078188 4 6 -0.000092918 -0.000014152 0.000032975 5 6 0.000047657 0.000005103 0.000058442 6 6 -0.010120334 0.003032053 -0.003787911 7 1 0.000001148 -0.000008894 0.000005680 8 1 -0.000004158 -0.000003646 -0.000000675 9 1 -0.000005436 0.000052236 -0.000011270 10 1 0.000050115 -0.000048262 -0.000005521 11 1 0.000009880 -0.000022042 0.000011743 12 1 0.000000455 -0.000022845 -0.000038290 13 1 -0.000004075 0.000012604 -0.000032272 14 1 -0.000020292 -0.000008170 0.000017959 15 6 0.010290245 -0.003425912 -0.003076463 16 6 0.010209298 -0.002963185 0.003738709 17 6 -0.000036386 -0.000009639 0.000009512 18 1 0.000023162 0.000154832 -0.000049100 19 6 0.000022699 0.000021192 0.000004467 20 1 -0.000046435 0.000024495 0.000042877 21 8 -0.000010144 -0.000005374 -0.000021013 22 8 -0.000009373 -0.000011352 0.000026139 23 8 -0.000002186 0.000002928 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305873 RMS 0.002709513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011258637 RMS 0.001423578 Search for a local minimum. Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1447507E-06 0.6163524E-05 0.2348505E-01 Update second derivatives using D2CorL and points 29 30 Trust test= 8.90D-01 RLast= 1.85D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 6.21339406D-08. Quartic linear search produced a step of -0.10514. Iteration 1 RMS(Cart)= 0.00079409 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66518 -0.00003 0.00000 0.00004 0.00004 2.66522 R2 2.60772 0.00004 0.00000 0.00003 0.00003 2.60775 R3 2.08022 0.00000 0.00000 0.00001 0.00001 2.08023 R4 5.66593 0.00001 -0.00021 0.00112 0.00091 5.66683 R5 2.60779 0.00002 -0.00002 0.00004 0.00002 2.60781 R6 2.08022 0.00000 0.00000 0.00002 0.00003 2.08025 R7 5.67097 -0.00002 0.00051 -0.00124 -0.00073 5.67024 R8 2.81473 -0.00003 0.00002 -0.00010 -0.00008 2.81466 R9 2.08345 -0.00002 -0.00002 0.00003 0.00002 2.08346 R10 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R11 2.87706 0.00001 -0.00002 -0.00003 -0.00005 2.87701 R12 2.12897 -0.00006 -0.00002 -0.00012 -0.00014 2.12884 R13 2.12115 0.00000 0.00000 0.00004 0.00005 2.12119 R14 5.17880 -0.00002 -0.00012 0.00025 0.00013 5.17892 R15 2.81467 -0.00004 -0.00002 0.00002 0.00000 2.81467 R16 2.12114 0.00000 0.00000 0.00002 0.00002 2.12117 R17 2.12870 0.00001 0.00000 0.00004 0.00004 2.12874 R18 2.08345 -0.00002 0.00002 -0.00010 -0.00008 2.08337 R19 4.15740 0.01125 0.00000 0.00000 0.00000 4.15740 R20 4.89469 0.00001 0.00004 0.00002 0.00006 4.89475 R21 2.63527 -0.00005 0.00001 -0.00018 -0.00017 2.63510 R22 2.81707 0.00002 -0.00002 -0.00003 -0.00005 2.81702 R23 2.06362 0.00009 0.00003 0.00008 0.00012 2.06373 R24 2.81706 -0.00003 -0.00002 -0.00006 -0.00008 2.81698 R25 2.06393 -0.00003 -0.00001 -0.00003 -0.00004 2.06389 R26 2.66317 0.00003 0.00001 0.00005 0.00006 2.66323 R27 2.30566 0.00003 0.00000 0.00001 0.00001 2.30567 R28 2.66323 0.00001 0.00000 0.00005 0.00005 2.66328 R29 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 A1 2.06748 0.00000 -0.00001 0.00001 0.00000 2.06748 A2 2.08807 -0.00001 0.00000 -0.00007 -0.00006 2.08800 A3 2.11358 0.00001 0.00001 0.00000 0.00002 2.11360 A4 2.06758 0.00000 0.00001 -0.00001 0.00000 2.06758 A5 2.08797 0.00000 0.00001 -0.00009 -0.00008 2.08789 A6 2.11349 0.00001 -0.00002 0.00012 0.00010 2.11359 A7 2.10769 0.00001 0.00005 -0.00014 -0.00009 2.10761 A8 2.09940 0.00004 0.00009 0.00032 0.00041 2.09980 A9 1.66166 -0.00001 -0.00004 -0.00008 -0.00012 1.66153 A10 2.02633 -0.00005 -0.00012 -0.00020 -0.00032 2.02602 A11 1.98649 0.00001 0.00001 0.00005 0.00007 1.98656 A12 1.87115 0.00000 0.00006 -0.00005 0.00002 1.87117 A13 1.92391 -0.00003 -0.00007 -0.00022 -0.00029 1.92361 A14 1.90243 0.00001 0.00001 0.00012 0.00013 1.90256 A15 1.91889 0.00001 0.00000 -0.00003 -0.00002 1.91886 A16 1.54885 -0.00001 0.00021 -0.00080 -0.00059 1.54826 A17 1.85568 0.00001 -0.00002 0.00013 0.00011 1.85579 A18 2.76975 0.00000 -0.00004 0.00028 0.00024 2.76999 A19 1.34675 -0.00002 -0.00030 0.00058 0.00028 1.34703 A20 1.98661 0.00000 -0.00001 0.00000 -0.00001 1.98660 A21 1.91848 0.00005 0.00004 0.00029 0.00033 1.91882 A22 1.90243 0.00004 0.00002 0.00012 0.00014 1.90256 A23 1.92402 -0.00004 -0.00005 -0.00017 -0.00022 1.92380 A24 1.87097 -0.00002 0.00002 -0.00016 -0.00014 1.87083 A25 1.85606 -0.00002 -0.00002 -0.00010 -0.00012 1.85595 A26 2.10715 0.00001 -0.00001 0.00014 0.00013 2.10728 A27 2.10012 -0.00002 -0.00004 -0.00021 -0.00026 2.09986 A28 1.66169 -0.00001 0.00000 -0.00016 -0.00016 1.66153 A29 2.02602 0.00001 0.00005 0.00005 0.00010 2.02612 A30 1.64020 0.00000 0.00002 -0.00003 -0.00001 1.64018 A31 1.70585 0.00001 -0.00003 0.00028 0.00025 1.70610 A32 1.87752 0.00001 -0.00007 0.00034 0.00027 1.87779 A33 1.72988 -0.00003 0.00012 -0.00092 -0.00080 1.72909 A34 1.49618 0.00000 -0.00004 0.00014 0.00011 1.49629 A35 0.85275 -0.00002 -0.00002 -0.00010 -0.00012 0.85263 A36 1.59296 0.00001 -0.00017 0.00075 0.00059 1.59354 A37 2.30003 -0.00003 0.00013 -0.00093 -0.00080 2.29924 A38 1.27221 -0.00006 0.00005 -0.00051 -0.00047 1.27174 A39 2.31291 0.00000 -0.00008 0.00034 0.00027 2.31317 A40 1.55940 0.00000 0.00024 -0.00107 -0.00083 1.55857 A41 1.24050 0.00003 -0.00013 0.00052 0.00039 1.24089 A42 1.87150 0.00002 -0.00001 0.00009 0.00008 1.87158 A43 2.22467 -0.00012 -0.00003 -0.00043 -0.00046 2.22422 A44 2.10824 0.00012 0.00004 0.00051 0.00054 2.10879 A45 1.87875 0.00000 0.00006 -0.00027 -0.00022 1.87853 A46 1.72747 -0.00001 -0.00012 0.00049 0.00036 1.72783 A47 1.49690 -0.00008 -0.00007 -0.00064 -0.00070 1.49619 A48 1.87168 0.00002 0.00001 0.00005 0.00007 1.87175 A49 2.22358 -0.00004 -0.00004 0.00015 0.00011 2.22369 A50 2.10929 0.00007 0.00008 0.00002 0.00010 2.10939 A51 1.89985 -0.00003 0.00001 -0.00013 -0.00012 1.89973 A52 2.35298 0.00001 0.00000 0.00012 0.00012 2.35311 A53 2.03024 0.00002 -0.00001 0.00001 0.00000 2.03024 A54 1.89973 0.00000 0.00000 -0.00009 -0.00009 1.89963 A55 2.35309 0.00000 0.00000 0.00012 0.00012 2.35321 A56 2.03026 0.00001 0.00001 -0.00003 -0.00002 2.03024 A57 1.88202 0.00000 0.00000 0.00007 0.00006 1.88208 D1 -0.00101 0.00001 -0.00011 0.00070 0.00059 -0.00042 D2 -2.96472 -0.00001 -0.00014 0.00059 0.00046 -2.96427 D3 2.96321 0.00000 -0.00010 0.00037 0.00028 2.96349 D4 -0.54146 0.00000 0.00000 0.00001 0.00001 -0.54145 D5 2.94727 0.00000 -0.00002 0.00008 0.00006 2.94733 D6 2.78020 0.00001 -0.00001 0.00035 0.00033 2.78053 D7 0.54133 -0.00002 -0.00009 -0.00010 -0.00020 0.54113 D8 -2.94686 -0.00002 -0.00004 -0.00021 -0.00025 -2.94711 D9 -2.78086 0.00000 -0.00007 -0.00001 -0.00008 -2.78094 D10 -0.51580 0.00000 0.00039 -0.00124 -0.00085 -0.51665 D11 1.58936 0.00002 0.00045 -0.00108 -0.00063 1.58873 D12 2.95854 -0.00001 0.00030 -0.00124 -0.00094 2.95761 D13 1.01259 0.00001 0.00026 -0.00106 -0.00080 1.01179 D14 -0.93235 0.00001 0.00024 -0.00089 -0.00065 -0.93300 D15 -0.00319 0.00001 -0.00046 0.00182 0.00136 -0.00183 D16 -2.17108 0.00003 -0.00042 0.00182 0.00140 -2.16968 D17 -2.09072 0.00000 -0.00055 0.00176 0.00120 -2.08952 D18 -2.64087 -0.00003 0.00015 -0.00093 -0.00078 -2.64165 D19 0.00219 0.00000 0.00033 -0.00143 -0.00110 0.00109 D20 -0.07271 0.00000 0.00099 -0.00298 -0.00199 -0.07470 D21 0.52042 -0.00002 0.00030 -0.00133 -0.00103 0.51939 D22 -2.95424 -0.00002 0.00031 -0.00146 -0.00115 -2.95539 D23 2.68533 0.00001 0.00031 -0.00108 -0.00077 2.68455 D24 -1.00948 0.00000 0.00024 -0.00115 -0.00091 -1.01039 D25 0.93505 0.00001 0.00022 -0.00097 -0.00076 0.93429 D26 1.10898 0.00001 0.00023 -0.00103 -0.00080 1.10818 D27 -0.00185 0.00000 -0.00029 0.00129 0.00101 -0.00085 D28 -1.84618 0.00000 -0.00018 0.00083 0.00066 -1.84552 D29 -0.50810 0.00000 -0.00024 0.00108 0.00083 -0.50727 D30 1.94703 0.00002 0.00001 0.00007 0.00008 1.94711 D31 -1.21169 0.00002 0.00003 0.00033 0.00036 -1.21132 D32 1.88141 0.00002 -0.00015 0.00068 0.00053 1.88195 D33 -1.94795 0.00002 0.00006 0.00009 0.00015 -1.94780 D34 1.21054 0.00000 0.00003 -0.00005 -0.00002 1.21052 D35 0.00219 0.00002 0.00008 0.00000 0.00008 0.00228 D36 0.00405 0.00000 0.00002 -0.00004 -0.00002 0.00402 D37 -3.12399 0.00000 0.00000 -0.00025 -0.00025 -3.12424 D38 -0.00387 -0.00001 -0.00006 0.00003 -0.00003 -0.00390 D39 3.12435 0.00000 -0.00003 0.00014 0.00011 3.12446 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002585 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-2.586085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514388 -0.696124 0.066319 2 6 0 0.485602 -0.631920 1.474938 3 6 0 1.137233 0.412145 2.099191 4 6 0 1.251969 1.742214 1.438723 5 6 0 1.281424 1.673177 -0.081872 6 6 0 1.192453 0.288378 -0.623084 7 1 0 0.151001 -1.600803 -0.444850 8 1 0 0.099664 -1.486978 2.050902 9 1 0 1.293025 0.397822 3.190556 10 1 0 0.361568 2.352384 1.761141 11 1 0 2.159532 2.285110 1.814981 12 1 0 2.202717 2.183243 -0.470456 13 1 0 0.403939 2.248067 -0.492329 14 1 0 1.392504 0.175487 -1.701359 15 6 0 3.155918 -0.227945 1.503211 16 6 0 3.184191 -0.290325 0.110457 17 6 0 3.116216 -1.630235 2.007396 18 1 0 3.512815 0.585317 2.138715 19 6 0 3.162123 -1.732038 -0.267832 20 1 0 3.567717 0.464157 -0.579823 21 8 0 3.117904 -2.510078 0.906460 22 8 0 3.098914 -2.146647 3.112694 23 8 0 3.188167 -2.345114 -1.322414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410375 0.000000 3 C 2.397659 1.379995 0.000000 4 C 2.893616 2.495023 1.489452 0.000000 5 C 2.494773 2.893175 2.523496 1.522447 0.000000 6 C 1.379961 2.397557 2.725647 2.523535 1.489461 7 H 1.100812 2.176299 3.390687 3.991960 3.482608 8 H 2.176238 1.100822 2.164614 3.482851 3.991474 9 H 3.400567 2.157695 1.102522 2.208619 3.512187 10 H 3.491300 3.000561 2.116710 1.126532 2.168907 11 H 3.827803 3.380345 2.152642 1.122487 2.177978 12 H 3.380730 3.828600 3.297746 2.177932 1.122472 13 H 2.998758 3.488715 3.259495 2.168872 1.126479 14 H 2.157656 3.400476 3.816458 3.512051 2.208654 15 C 3.043276 2.700848 2.199999 2.740567 3.104913 16 C 2.700828 3.043169 2.939144 3.103061 2.740959 17 C 3.377847 2.863612 2.845367 3.895153 4.317874 18 H 3.863611 3.329607 2.382213 2.634355 3.330699 19 C 2.862739 3.378056 3.781600 4.316416 3.894496 20 H 3.329651 3.863012 3.617606 3.327258 2.633785 21 O 3.282463 3.283239 3.726265 4.674078 4.674300 22 O 4.250199 3.435992 3.379762 4.619158 5.300903 23 O 3.434653 4.250184 4.849349 5.298961 4.617497 6 7 8 9 10 6 C 0.000000 7 H 2.164577 0.000000 8 H 3.390616 2.498873 0.000000 9 H 3.816536 4.302895 2.505074 0.000000 10 H 3.261138 4.531934 3.859178 2.594446 0.000000 11 H 3.296414 4.923551 4.304342 2.490963 1.800027 12 H 2.152775 4.304555 4.924489 4.173521 2.898010 13 H 2.116420 3.857465 4.528926 4.216340 2.256281 14 H 1.102471 2.505065 4.302869 4.897976 4.217893 15 C 2.939883 3.835258 3.350495 2.590191 3.812219 16 C 2.200000 3.350517 3.835572 3.679276 4.204268 17 C 3.781714 3.847970 3.020265 2.972694 4.848708 18 H 3.619363 4.770296 3.993961 2.463533 3.632553 19 C 2.843920 3.019174 3.849056 4.471049 5.351854 20 H 2.382153 3.994525 4.770224 4.403906 4.396010 21 O 3.725348 3.384573 3.386186 4.123489 5.654326 22 O 4.849739 4.652338 3.249318 3.121157 5.437006 23 O 3.377457 3.247844 4.653440 5.610897 6.290028 11 12 13 14 15 11 H 0.000000 12 H 2.288114 0.000000 13 H 2.899511 1.800079 0.000000 14 H 4.171749 2.490512 2.595112 0.000000 15 C 2.721292 3.258494 4.205497 3.679899 0.000000 16 C 3.253950 2.723837 3.812688 2.590328 1.394437 17 C 4.035119 4.638625 5.352224 4.470646 1.490703 18 H 2.196696 3.328288 4.399119 4.405662 1.092080 19 C 4.634736 4.036204 4.847599 2.970724 2.323559 20 H 3.321738 2.197827 3.633110 2.464290 2.233297 21 O 4.973702 4.976015 5.653509 4.121891 2.359170 22 O 4.712426 5.691228 6.290675 5.610637 2.505015 23 O 5.686854 4.712002 5.434913 3.117921 3.530949 16 17 18 19 20 16 C 0.000000 17 C 2.323436 0.000000 18 H 2.233512 2.254597 0.000000 19 C 1.490680 2.277967 3.359254 0.000000 20 H 1.092164 3.359172 2.721791 2.255021 0.000000 21 O 2.359092 1.409321 3.354978 1.409348 3.355211 22 O 3.530811 1.220108 2.929774 3.406442 4.546510 23 O 2.505054 3.406445 4.546674 1.220117 2.930445 21 22 23 21 O 0.000000 22 O 2.236048 0.000000 23 O 2.236075 4.440443 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 0.821588 0.704733 1.423261 2 6 0 0.821725 -0.705642 1.423216 3 6 0 1.315925 -1.363264 0.315205 4 6 0 2.403722 -0.761693 -0.505330 5 6 0 2.404676 0.760753 -0.504066 6 6 0 1.316145 1.362383 0.315469 7 1 0 0.283160 1.248955 2.214276 8 1 0 0.283643 -1.249918 2.214441 9 1 0 1.165986 -2.449449 0.199995 10 1 0 3.381507 -1.129578 -0.083820 11 1 0 2.350855 -1.143645 -1.559509 12 1 0 2.354468 1.144465 -1.557720 13 1 0 3.381929 1.126700 -0.079785 14 1 0 1.166308 2.448527 0.200219 15 6 0 -0.283170 -0.697798 -1.041277 16 6 0 -0.282278 0.696639 -1.041671 17 6 0 -1.464480 -1.138470 -0.245974 18 1 0 0.175853 -1.362181 -1.776486 19 6 0 -1.462788 1.139497 -0.246434 20 1 0 0.178251 1.359609 -1.777337 21 8 0 -2.150271 0.001101 0.220133 22 8 0 -1.943341 -2.219292 0.055986 23 8 0 -1.939933 2.221150 0.055298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582739 0.8608741 0.6516227 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 422.8793889352 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= 12.450092 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448862 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329922 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= -1.466800 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.141D-02 DiagD=F ESCF= -1.427331 Diff= 0.395D-01 RMSDP= 0.127D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.427720 Diff=-0.389D-03 RMSDP= 0.133D-03. It= 7 PL= 0.533D-04 DiagD=F ESCF= -1.427984 Diff=-0.264D-03 RMSDP= 0.212D-04. It= 8 PL= 0.407D-04 DiagD=F ESCF= -1.427871 Diff= 0.112D-03 RMSDP= 0.153D-04. It= 9 PL= 0.280D-04 DiagD=F ESCF= -1.427875 Diff=-0.373D-05 RMSDP= 0.313D-04. It= 10 PL= 0.613D-05 DiagD=F ESCF= -1.427885 Diff=-0.975D-05 RMSDP= 0.292D-05. It= 11 PL= 0.485D-05 DiagD=F ESCF= -1.427879 Diff= 0.563D-05 RMSDP= 0.213D-05. 3-point extrapolation. It= 12 PL= 0.348D-05 DiagD=F ESCF= -1.427879 Diff=-0.712D-07 RMSDP= 0.483D-05. It= 13 PL= 0.134D-04 DiagD=F ESCF= -1.427879 Diff=-0.424D-07 RMSDP= 0.257D-05. It= 14 PL= 0.408D-05 DiagD=F ESCF= -1.427879 Diff= 0.808D-07 RMSDP= 0.188D-05. It= 15 PL= 0.307D-05 DiagD=F ESCF= -1.427879 Diff=-0.558D-07 RMSDP= 0.490D-05. It= 16 PL= 0.448D-06 DiagD=F ESCF= -1.427879 Diff=-0.222D-06 RMSDP= 0.991D-07. It= 17 PL= 0.262D-06 DiagD=F ESCF= -1.427879 Diff= 0.156D-06 RMSDP= 0.698D-07. Energy= -0.052474625571 NIter= 18. Dipole moment= 2.220622 -0.001499 -0.801975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007665 -0.000005815 0.000043076 2 6 0.000025044 0.000004403 -0.000005247 3 6 -0.010354238 0.003244486 0.003070439 4 6 -0.000008734 0.000007251 0.000006818 5 6 0.000019944 -0.000010859 0.000003201 6 6 -0.010210820 0.002984957 -0.003755794 7 1 -0.000002905 0.000000113 0.000003160 8 1 0.000002171 0.000008700 0.000002076 9 1 -0.000017842 0.000008982 -0.000017783 10 1 0.000019898 -0.000022534 -0.000002357 11 1 -0.000003244 0.000001204 -0.000001224 12 1 -0.000000755 -0.000009785 -0.000003500 13 1 -0.000000966 0.000017960 -0.000009840 14 1 0.000001143 0.000004963 -0.000012666 15 6 0.010327199 -0.003361772 -0.003000515 16 6 0.010205243 -0.002945453 0.003660623 17 6 -0.000026915 -0.000023021 -0.000015031 18 1 0.000011327 0.000094720 -0.000037604 19 6 0.000005824 -0.000015441 0.000031231 20 1 -0.000001783 0.000025129 0.000035711 21 8 -0.000002082 -0.000014546 -0.000012290 22 8 0.000000275 -0.000003184 0.000013429 23 8 0.000004551 0.000009543 0.000004087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010354238 RMS 0.002712402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011271839 RMS 0.001425005 Search for a local minimum. Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1787093E-06 0.1008863E-05 0.1771393 Update second derivatives using D2CorL and points 30 31 Trust test= 1.35D+00 RLast= 5.43D-03 DXMaxT set to 7.07D-02 RFO step: Lambda= 2.45287371D-08. Quartic linear search produced a step of 0.48493. Iteration 1 RMS(Cart)= 0.00051854 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66522 -0.00002 0.00002 -0.00006 -0.00004 2.66518 R2 2.60775 0.00002 0.00001 0.00000 0.00001 2.60776 R3 2.08023 0.00000 0.00001 0.00001 0.00001 2.08025 R4 5.66683 0.00001 0.00044 0.00046 0.00089 5.66773 R5 2.60781 -0.00003 0.00001 -0.00003 -0.00002 2.60779 R6 2.08025 -0.00001 0.00001 -0.00001 0.00000 2.08025 R7 5.67024 -0.00002 -0.00035 -0.00045 -0.00080 5.66943 R8 2.81466 0.00001 -0.00004 0.00006 0.00003 2.81468 R9 2.08346 -0.00002 0.00001 -0.00005 -0.00004 2.08342 R10 4.15740 0.01127 0.00000 0.00000 0.00000 4.15740 R11 2.87701 0.00000 -0.00002 0.00004 0.00001 2.87702 R12 2.12884 -0.00002 -0.00007 -0.00002 -0.00009 2.12875 R13 2.12119 0.00000 0.00002 -0.00001 0.00001 2.12120 R14 5.17892 -0.00001 0.00006 -0.00009 -0.00003 5.17889 R15 2.81467 -0.00002 0.00000 -0.00001 -0.00001 2.81466 R16 2.12117 0.00000 0.00001 -0.00001 0.00000 2.12116 R17 2.12874 0.00001 0.00002 -0.00003 -0.00001 2.12872 R18 2.08337 0.00001 -0.00004 0.00005 0.00001 2.08338 R19 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R20 4.89475 0.00001 0.00003 0.00031 0.00034 4.89509 R21 2.63510 0.00002 -0.00008 0.00010 0.00002 2.63512 R22 2.81702 0.00003 -0.00002 0.00001 -0.00001 2.81701 R23 2.06373 0.00005 0.00006 0.00011 0.00017 2.06390 R24 2.81698 0.00001 -0.00004 0.00003 -0.00001 2.81697 R25 2.06389 -0.00001 -0.00002 -0.00002 -0.00004 2.06385 R26 2.66323 0.00001 0.00003 0.00000 0.00003 2.66326 R27 2.30567 0.00001 0.00000 0.00001 0.00001 2.30568 R28 2.66328 0.00000 0.00002 -0.00005 -0.00003 2.66326 R29 2.30569 -0.00001 0.00000 0.00000 0.00000 2.30568 A1 2.06748 0.00001 0.00000 0.00011 0.00011 2.06758 A2 2.08800 -0.00001 -0.00003 -0.00005 -0.00009 2.08792 A3 2.11360 0.00000 0.00001 -0.00002 -0.00001 2.11359 A4 2.06758 0.00000 0.00000 -0.00003 -0.00003 2.06754 A5 2.08789 0.00001 -0.00004 0.00009 0.00005 2.08794 A6 2.11359 -0.00001 0.00005 -0.00006 -0.00001 2.11358 A7 2.10761 0.00000 -0.00004 -0.00008 -0.00012 2.10748 A8 2.09980 0.00001 0.00020 -0.00010 0.00009 2.09990 A9 1.66153 0.00000 -0.00006 0.00002 -0.00004 1.66149 A10 2.02602 -0.00001 -0.00015 0.00013 -0.00002 2.02599 A11 1.98656 0.00000 0.00003 0.00008 0.00011 1.98667 A12 1.87117 0.00000 0.00001 -0.00012 -0.00011 1.87106 A13 1.92361 0.00000 -0.00014 0.00014 0.00000 1.92362 A14 1.90256 0.00000 0.00006 -0.00001 0.00005 1.90261 A15 1.91886 0.00000 -0.00001 -0.00003 -0.00005 1.91882 A16 1.54826 0.00000 -0.00029 -0.00011 -0.00040 1.54786 A17 1.85579 0.00000 0.00006 -0.00008 -0.00002 1.85577 A18 2.76999 0.00000 0.00012 0.00001 0.00012 2.77011 A19 1.34703 0.00000 0.00014 0.00030 0.00044 1.34747 A20 1.98660 0.00000 -0.00001 -0.00006 -0.00007 1.98653 A21 1.91882 0.00001 0.00016 -0.00010 0.00007 1.91888 A22 1.90256 0.00001 0.00007 0.00009 0.00016 1.90272 A23 1.92380 -0.00001 -0.00011 0.00002 -0.00008 1.92372 A24 1.87083 0.00000 -0.00007 0.00010 0.00004 1.87087 A25 1.85595 -0.00001 -0.00006 -0.00005 -0.00011 1.85584 A26 2.10728 0.00000 0.00006 0.00001 0.00007 2.10735 A27 2.09986 0.00001 -0.00012 0.00019 0.00007 2.09993 A28 1.66153 0.00000 -0.00008 0.00009 0.00001 1.66154 A29 2.02612 0.00000 0.00005 -0.00018 -0.00013 2.02599 A30 1.64018 0.00000 -0.00001 -0.00011 -0.00011 1.64007 A31 1.70610 0.00000 0.00012 -0.00007 0.00006 1.70616 A32 1.87779 0.00000 0.00013 0.00015 0.00028 1.87807 A33 1.72909 -0.00001 -0.00039 -0.00011 -0.00050 1.72859 A34 1.49629 0.00000 0.00005 -0.00011 -0.00006 1.49623 A35 0.85263 0.00000 -0.00006 0.00003 -0.00003 0.85260 A36 1.59354 0.00000 0.00028 0.00006 0.00035 1.59389 A37 2.29924 0.00000 -0.00039 -0.00009 -0.00047 2.29876 A38 1.27174 -0.00004 -0.00023 -0.00035 -0.00058 1.27117 A39 2.31317 0.00000 0.00013 0.00009 0.00022 2.31340 A40 1.55857 0.00000 -0.00040 -0.00011 -0.00051 1.55807 A41 1.24089 0.00002 0.00019 0.00016 0.00034 1.24123 A42 1.87158 0.00000 0.00004 0.00002 0.00006 1.87164 A43 2.22422 -0.00008 -0.00022 -0.00055 -0.00077 2.22345 A44 2.10879 0.00008 0.00026 0.00058 0.00085 2.10963 A45 1.87853 -0.00001 -0.00010 -0.00015 -0.00025 1.87828 A46 1.72783 0.00001 0.00018 0.00014 0.00031 1.72814 A47 1.49619 0.00000 -0.00034 0.00021 -0.00013 1.49607 A48 1.87175 -0.00001 0.00003 -0.00009 -0.00006 1.87169 A49 2.22369 -0.00004 0.00005 -0.00021 -0.00016 2.22353 A50 2.10939 0.00005 0.00005 0.00023 0.00027 2.10967 A51 1.89973 0.00000 -0.00006 0.00001 -0.00005 1.89968 A52 2.35311 0.00000 0.00006 -0.00006 0.00000 2.35311 A53 2.03024 0.00000 0.00000 0.00004 0.00004 2.03029 A54 1.89963 0.00002 -0.00005 0.00009 0.00004 1.89967 A55 2.35321 -0.00002 0.00006 -0.00014 -0.00009 2.35312 A56 2.03024 0.00000 -0.00001 0.00005 0.00004 2.03028 A57 1.88208 -0.00001 0.00003 -0.00003 0.00000 1.88208 D1 -0.00042 0.00000 0.00029 -0.00001 0.00028 -0.00014 D2 -2.96427 0.00000 0.00022 0.00004 0.00026 -2.96400 D3 2.96349 0.00001 0.00014 0.00023 0.00037 2.96386 D4 -0.54145 0.00001 0.00001 0.00008 0.00008 -0.54137 D5 2.94733 0.00000 0.00003 0.00003 0.00006 2.94739 D6 2.78053 0.00000 0.00016 -0.00016 0.00000 2.78054 D7 0.54113 -0.00001 -0.00010 0.00003 -0.00006 0.54107 D8 -2.94711 -0.00001 -0.00012 -0.00011 -0.00023 -2.94734 D9 -2.78094 0.00000 -0.00004 0.00000 -0.00004 -2.78098 D10 -0.51665 0.00000 -0.00041 -0.00019 -0.00060 -0.51725 D11 1.58873 0.00000 -0.00031 -0.00023 -0.00054 1.58819 D12 2.95761 0.00000 -0.00045 -0.00001 -0.00046 2.95715 D13 1.01179 0.00001 -0.00039 0.00002 -0.00037 1.01143 D14 -0.93300 0.00000 -0.00031 0.00000 -0.00031 -0.93332 D15 -0.00183 0.00000 0.00066 0.00027 0.00092 -0.00091 D16 -2.16968 0.00001 0.00068 0.00036 0.00103 -2.16865 D17 -2.08952 0.00000 0.00058 0.00037 0.00095 -2.08857 D18 -2.64165 0.00000 -0.00038 -0.00007 -0.00044 -2.64209 D19 0.00109 0.00000 -0.00053 -0.00002 -0.00056 0.00054 D20 -0.07470 0.00000 -0.00097 -0.00060 -0.00157 -0.07627 D21 0.51939 -0.00002 -0.00050 -0.00025 -0.00075 0.51864 D22 -2.95539 -0.00001 -0.00056 -0.00013 -0.00069 -2.95608 D23 2.68455 -0.00001 -0.00038 -0.00040 -0.00078 2.68377 D24 -1.01039 0.00001 -0.00044 0.00015 -0.00029 -1.01069 D25 0.93429 0.00000 -0.00037 0.00006 -0.00030 0.93399 D26 1.10818 0.00001 -0.00039 0.00016 -0.00023 1.10795 D27 -0.00085 0.00000 0.00049 -0.00006 0.00043 -0.00042 D28 -1.84552 0.00000 0.00032 -0.00012 0.00020 -1.84532 D29 -0.50727 0.00000 0.00040 -0.00006 0.00035 -0.50692 D30 1.94711 0.00001 0.00004 0.00023 0.00027 1.94738 D31 -1.21132 0.00000 0.00018 0.00006 0.00024 -1.21109 D32 1.88195 0.00001 0.00026 0.00017 0.00043 1.88238 D33 -1.94780 0.00002 0.00007 0.00031 0.00039 -1.94741 D34 1.21052 0.00001 -0.00001 0.00058 0.00057 1.21109 D35 0.00228 0.00001 0.00004 0.00018 0.00022 0.00250 D36 0.00402 0.00000 -0.00001 0.00001 -0.00001 0.00402 D37 -3.12424 0.00000 -0.00012 0.00014 0.00002 -3.12422 D38 -0.00390 0.00000 -0.00002 -0.00011 -0.00013 -0.00403 D39 3.12446 0.00000 0.00005 -0.00032 -0.00027 3.12419 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002301 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.451095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514318 -0.696019 0.066397 2 6 0 0.485749 -0.632137 1.475015 3 6 0 1.137328 0.411898 2.099352 4 6 0 1.251721 1.742040 1.438939 5 6 0 1.281783 1.673207 -0.081660 6 6 0 1.192374 0.288497 -0.623010 7 1 0 0.150643 -1.600547 -0.444850 8 1 0 0.100028 -1.487351 2.050894 9 1 0 1.293169 0.397580 3.190688 10 1 0 0.360961 2.351715 1.761142 11 1 0 2.158895 2.285345 1.815561 12 1 0 2.203520 2.182772 -0.469846 13 1 0 0.404868 2.248632 -0.492567 14 1 0 1.392177 0.175823 -1.701361 15 6 0 3.155967 -0.227829 1.502828 16 6 0 3.184190 -0.290510 0.110078 17 6 0 3.116015 -1.629967 2.007395 18 1 0 3.512827 0.586221 2.137498 19 6 0 3.162147 -1.732322 -0.267810 20 1 0 3.567531 0.464001 -0.580240 21 8 0 3.117702 -2.510074 0.906647 22 8 0 3.098551 -2.146077 3.112836 23 8 0 3.188518 -2.345604 -1.322262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410355 0.000000 3 C 2.397608 1.379986 0.000000 4 C 2.893401 2.494941 1.489466 0.000000 5 C 2.494826 2.893357 2.523604 1.522453 0.000000 6 C 1.379969 2.397623 2.725713 2.523479 1.489455 7 H 1.100820 2.176234 3.390640 3.991732 3.482650 8 H 2.176251 1.100822 2.164598 3.482794 3.991673 9 H 3.400553 2.157726 1.102500 2.208600 3.512209 10 H 3.490611 3.000136 2.116607 1.126487 2.168919 11 H 3.827890 3.380398 2.152659 1.122492 2.177954 12 H 3.380591 3.828437 3.297504 2.177987 1.122472 13 H 2.999232 3.489520 3.260082 2.168989 1.126472 14 H 2.157710 3.400555 3.816556 3.512015 2.208569 15 C 3.043164 2.700797 2.199999 2.740551 3.104369 16 C 2.700845 3.043246 2.939427 3.103477 2.740821 17 C 3.377655 2.863109 2.844797 3.894761 4.317350 18 H 3.863244 3.329637 2.382192 2.633724 3.329227 19 C 2.862973 3.378010 3.781670 4.316702 3.894618 20 H 3.329548 3.863026 3.617846 3.327678 2.633515 21 O 3.282442 3.282814 3.725902 4.673938 4.674098 22 O 4.249908 3.435289 3.378873 4.618459 5.300224 23 O 3.435236 4.250375 4.849602 5.299458 4.617962 6 7 8 9 10 6 C 0.000000 7 H 2.164586 0.000000 8 H 3.390667 2.498822 0.000000 9 H 3.816590 4.302908 2.505132 0.000000 10 H 3.260721 4.531116 3.858817 2.594467 0.000000 11 H 3.296695 4.923687 4.304364 2.490805 1.799982 12 H 2.152708 4.304466 4.924288 4.173147 2.898426 13 H 2.116437 3.857860 4.529866 4.216852 2.256493 14 H 1.102478 2.505138 4.302931 4.898074 4.217446 15 C 2.939640 3.835333 3.350453 2.590372 3.812196 16 C 2.200000 3.350605 3.835525 3.679618 4.204520 17 C 3.781525 3.848091 3.019671 2.972187 4.848171 18 H 3.618501 4.770195 3.994296 2.464077 3.632200 19 C 2.844273 3.019581 3.848763 4.471104 5.351883 20 H 2.382016 3.994473 4.770138 4.404206 4.396320 21 O 3.725419 3.384853 3.385502 4.123132 5.653917 22 O 4.849455 4.652408 3.248505 3.120201 5.436139 23 O 3.378170 3.248638 4.653338 5.611072 6.290252 11 12 13 14 15 11 H 0.000000 12 H 2.288143 0.000000 13 H 2.899210 1.800001 0.000000 14 H 4.172132 2.490532 2.594706 0.000000 15 C 2.721764 3.257237 4.205117 3.679772 0.000000 16 C 3.254985 2.723077 3.812486 2.590384 1.394445 17 C 4.035164 4.637493 5.351977 4.470723 1.490696 18 H 2.196314 3.325883 4.397756 4.404818 1.092169 19 C 4.635580 4.035808 4.847793 2.971343 2.323509 20 H 3.322862 2.197017 3.632496 2.464168 2.233201 21 O 4.974081 4.975265 5.653543 4.122279 2.359139 22 O 4.712046 5.689958 6.290336 5.610653 2.505015 23 O 5.687860 4.712008 5.435449 3.118998 3.530888 16 17 18 19 20 16 C 0.000000 17 C 2.323490 0.000000 18 H 2.233179 2.255189 0.000000 19 C 1.490674 2.277973 3.359185 0.000000 20 H 1.092143 3.359229 2.721034 2.255168 0.000000 21 O 2.359112 1.409339 3.355318 1.409334 3.355339 22 O 3.530867 1.220113 2.930592 3.406465 4.546566 23 O 2.505001 3.406466 4.546506 1.220115 2.930551 21 22 23 21 O 0.000000 22 O 2.236097 0.000000 23 O 2.236091 4.440496 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 0.821493 0.704751 1.423343 2 6 0 0.821617 -0.705604 1.423137 3 6 0 1.316022 -1.363057 0.315131 4 6 0 2.403927 -0.761175 -0.505058 5 6 0 2.404321 0.761278 -0.504250 6 6 0 1.315926 1.362656 0.315638 7 1 0 0.283184 1.248810 2.214563 8 1 0 0.283411 -1.250012 2.214189 9 1 0 1.166353 -2.449240 0.199753 10 1 0 3.381587 -1.128616 -0.082992 11 1 0 2.351729 -1.143416 -1.559172 12 1 0 2.353362 1.144726 -1.557964 13 1 0 3.381627 1.127876 -0.080673 14 1 0 1.166123 2.448834 0.200592 15 6 0 -0.282853 -0.697342 -1.041489 16 6 0 -0.282557 0.697103 -1.041526 17 6 0 -1.463827 -1.138806 -0.246137 18 1 0 0.177090 -1.360726 -1.777157 19 6 0 -1.463324 1.139166 -0.246241 20 1 0 0.177943 1.360308 -1.776966 21 8 0 -2.150164 0.000356 0.220219 22 8 0 -1.942075 -2.219949 0.055667 23 8 0 -1.941121 2.220547 0.055433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582508 0.8609222 0.6516482 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 422.8828232174 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= 12.450018 Diff= 0.811D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.448877 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.329931 Diff=-0.881D+00 RMSDP= 0.240D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= -1.466810 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.427337 Diff= 0.395D-01 RMSDP= 0.127D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.427725 Diff=-0.389D-03 RMSDP= 0.133D-03. It= 7 PL= 0.530D-04 DiagD=F ESCF= -1.427988 Diff=-0.263D-03 RMSDP= 0.210D-04. It= 8 PL= 0.405D-04 DiagD=F ESCF= -1.427876 Diff= 0.112D-03 RMSDP= 0.152D-04. It= 9 PL= 0.279D-04 DiagD=F ESCF= -1.427879 Diff=-0.368D-05 RMSDP= 0.311D-04. It= 10 PL= 0.611D-05 DiagD=F ESCF= -1.427889 Diff=-0.961D-05 RMSDP= 0.292D-05. It= 11 PL= 0.484D-05 DiagD=F ESCF= -1.427884 Diff= 0.554D-05 RMSDP= 0.212D-05. 3-point extrapolation. It= 12 PL= 0.346D-05 DiagD=F ESCF= -1.427884 Diff=-0.709D-07 RMSDP= 0.482D-05. It= 13 PL= 0.133D-04 DiagD=F ESCF= -1.427884 Diff=-0.422D-07 RMSDP= 0.256D-05. It= 14 PL= 0.406D-05 DiagD=F ESCF= -1.427884 Diff= 0.804D-07 RMSDP= 0.188D-05. It= 15 PL= 0.305D-05 DiagD=F ESCF= -1.427884 Diff=-0.557D-07 RMSDP= 0.490D-05. It= 16 PL= 0.438D-06 DiagD=F ESCF= -1.427884 Diff=-0.221D-06 RMSDP= 0.977D-07. It= 17 PL= 0.260D-06 DiagD=F ESCF= -1.427884 Diff= 0.156D-06 RMSDP= 0.689D-07. Energy= -0.052474787385 NIter= 18. Dipole moment= 2.220685 -0.000485 -0.801875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004033 -0.000013388 -0.000003372 2 6 0.000027226 0.000010967 0.000013491 3 6 -0.010360825 0.003267757 0.003041211 4 6 0.000011730 0.000016722 0.000004364 5 6 0.000019025 -0.000022288 0.000013936 6 6 -0.010230659 0.002968981 -0.003752533 7 1 0.000003759 0.000002031 -0.000001024 8 1 -0.000001397 0.000007843 -0.000001169 9 1 -0.000008047 0.000000817 -0.000008425 10 1 -0.000004515 -0.000002442 -0.000001621 11 1 -0.000003584 0.000000085 -0.000002221 12 1 0.000003441 -0.000000549 0.000004364 13 1 -0.000009311 0.000017196 0.000005686 14 1 -0.000002217 -0.000006121 -0.000007693 15 6 0.010340783 -0.003282466 -0.003005744 16 6 0.010182865 -0.002976008 0.003699714 17 6 0.000009617 0.000011339 -0.000001697 18 1 -0.000002440 -0.000002254 -0.000015641 19 6 0.000015924 0.000002888 0.000000029 20 1 0.000016030 0.000012412 0.000013329 21 8 -0.000005423 -0.000008507 0.000006186 22 8 -0.000002324 -0.000002922 -0.000005297 23 8 -0.000003690 -0.000002093 0.000004127 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360825 RMS 0.002712873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011269684 RMS 0.001425226 Search for a local minimum. Step number 32 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3218608E-07 0.3671120E-06 0.8767373E-01 Update second derivatives using D2CorL and points 31 32 Trust test= 1.12D+00 RLast= 3.95D-03 DXMaxT set to 7.07D-02 RFO step: Lambda= 6.03407963D-09. Quartic linear search produced a step of 0.13481. Iteration 1 RMS(Cart)= 0.00034068 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66518 0.00000 -0.00001 0.00001 0.00000 2.66519 R2 2.60776 -0.00001 0.00000 -0.00002 -0.00002 2.60774 R3 2.08025 0.00000 0.00000 -0.00001 0.00000 2.08024 R4 5.66773 0.00001 0.00012 0.00050 0.00062 5.66834 R5 2.60779 -0.00002 0.00000 -0.00003 -0.00003 2.60776 R6 2.08025 -0.00001 0.00000 -0.00001 -0.00001 2.08025 R7 5.66943 0.00000 -0.00011 -0.00032 -0.00043 5.66901 R8 2.81468 0.00000 0.00000 -0.00004 -0.00004 2.81464 R9 2.08342 -0.00001 -0.00001 -0.00001 -0.00002 2.08341 R10 4.15740 0.01127 0.00000 0.00000 0.00000 4.15740 R11 2.87702 -0.00001 0.00000 -0.00003 -0.00003 2.87699 R12 2.12875 0.00000 -0.00001 -0.00001 -0.00002 2.12873 R13 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12119 R14 5.17889 0.00000 0.00000 0.00011 0.00010 5.17900 R15 2.81466 0.00001 0.00000 0.00003 0.00002 2.81469 R16 2.12116 0.00000 0.00000 0.00001 0.00001 2.12117 R17 2.12872 0.00001 0.00000 0.00003 0.00003 2.12875 R18 2.08338 0.00001 0.00000 0.00002 0.00002 2.08340 R19 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R20 4.89509 0.00000 0.00005 0.00012 0.00016 4.89526 R21 2.63512 0.00003 0.00000 0.00006 0.00006 2.63518 R22 2.81701 -0.00001 0.00000 -0.00004 -0.00004 2.81696 R23 2.06390 -0.00001 0.00002 -0.00004 -0.00002 2.06388 R24 2.81697 0.00000 0.00000 0.00000 0.00000 2.81696 R25 2.06385 0.00001 -0.00001 0.00002 0.00002 2.06387 R26 2.66326 0.00000 0.00000 0.00001 0.00001 2.66328 R27 2.30568 0.00000 0.00000 0.00000 0.00000 2.30568 R28 2.66326 0.00001 0.00000 0.00002 0.00002 2.66328 R29 2.30568 0.00000 0.00000 0.00000 0.00000 2.30568 A1 2.06758 0.00000 0.00001 -0.00005 -0.00004 2.06755 A2 2.08792 0.00001 -0.00001 0.00005 0.00004 2.08795 A3 2.11359 0.00000 0.00000 -0.00001 -0.00001 2.11357 A4 2.06754 0.00001 0.00000 0.00005 0.00005 2.06759 A5 2.08794 0.00000 0.00001 -0.00001 -0.00001 2.08793 A6 2.11358 0.00000 0.00000 0.00000 0.00000 2.11358 A7 2.10748 0.00001 -0.00002 0.00004 0.00002 2.10751 A8 2.09990 0.00000 0.00001 0.00001 0.00002 2.09992 A9 1.66149 0.00000 -0.00001 -0.00010 -0.00010 1.66139 A10 2.02599 0.00000 0.00000 -0.00006 -0.00006 2.02593 A11 1.98667 -0.00001 0.00001 -0.00008 -0.00007 1.98660 A12 1.87106 0.00000 -0.00001 -0.00004 -0.00005 1.87101 A13 1.92362 0.00001 0.00000 0.00004 0.00004 1.92365 A14 1.90261 0.00000 0.00001 0.00003 0.00004 1.90265 A15 1.91882 0.00000 -0.00001 0.00002 0.00001 1.91883 A16 1.54786 0.00000 -0.00005 -0.00027 -0.00033 1.54753 A17 1.85577 0.00000 0.00000 0.00003 0.00003 1.85580 A18 2.77011 0.00000 0.00002 0.00007 0.00009 2.77020 A19 1.34747 0.00000 0.00006 0.00027 0.00033 1.34780 A20 1.98653 0.00001 -0.00001 0.00009 0.00008 1.98661 A21 1.91888 0.00000 0.00001 -0.00001 0.00000 1.91888 A22 1.90272 -0.00002 0.00002 -0.00013 -0.00011 1.90261 A23 1.92372 0.00000 -0.00001 -0.00001 -0.00002 1.92370 A24 1.87087 0.00001 0.00000 0.00003 0.00003 1.87090 A25 1.85584 0.00000 -0.00001 0.00003 0.00002 1.85586 A26 2.10735 0.00000 0.00001 0.00007 0.00008 2.10744 A27 2.09993 0.00000 0.00001 -0.00007 -0.00006 2.09987 A28 1.66154 0.00000 0.00000 -0.00007 -0.00006 1.66148 A29 2.02599 0.00001 -0.00002 0.00004 0.00002 2.02601 A30 1.64007 0.00000 -0.00002 -0.00009 -0.00011 1.63996 A31 1.70616 0.00000 0.00001 0.00005 0.00006 1.70622 A32 1.87807 0.00000 0.00004 0.00006 0.00010 1.87817 A33 1.72859 0.00001 -0.00007 -0.00004 -0.00011 1.72848 A34 1.49623 0.00000 -0.00001 -0.00005 -0.00006 1.49617 A35 0.85260 0.00000 0.00000 -0.00005 -0.00005 0.85255 A36 1.59389 0.00000 0.00005 0.00019 0.00023 1.59412 A37 2.29876 0.00001 -0.00006 -0.00005 -0.00011 2.29865 A38 1.27117 -0.00001 -0.00008 -0.00020 -0.00027 1.27089 A39 2.31340 0.00000 0.00003 0.00004 0.00007 2.31347 A40 1.55807 0.00000 -0.00007 -0.00012 -0.00019 1.55788 A41 1.24123 0.00001 0.00005 0.00006 0.00011 1.24134 A42 1.87164 0.00000 0.00001 0.00003 0.00003 1.87168 A43 2.22345 -0.00001 -0.00010 -0.00005 -0.00016 2.22329 A44 2.10963 0.00001 0.00011 0.00004 0.00016 2.10979 A45 1.87828 -0.00001 -0.00003 -0.00008 -0.00011 1.87817 A46 1.72814 0.00001 0.00004 0.00028 0.00033 1.72847 A47 1.49607 0.00003 -0.00002 0.00016 0.00014 1.49621 A48 1.87169 -0.00001 -0.00001 -0.00003 -0.00004 1.87165 A49 2.22353 -0.00002 -0.00002 -0.00011 -0.00013 2.22340 A50 2.10967 0.00001 0.00004 0.00000 0.00003 2.10970 A51 1.89968 0.00000 -0.00001 0.00000 -0.00001 1.89967 A52 2.35311 0.00000 0.00000 0.00004 0.00004 2.35315 A53 2.03029 -0.00001 0.00001 -0.00004 -0.00003 2.03026 A54 1.89967 0.00000 0.00001 0.00001 0.00001 1.89969 A55 2.35312 0.00000 -0.00001 0.00003 0.00002 2.35314 A56 2.03028 -0.00001 0.00001 -0.00004 -0.00003 2.03025 A57 1.88208 0.00000 0.00000 0.00000 0.00000 1.88208 D1 -0.00014 0.00000 0.00004 0.00020 0.00024 0.00010 D2 -2.96400 -0.00001 0.00004 -0.00001 0.00002 -2.96398 D3 2.96386 0.00000 0.00005 0.00011 0.00016 2.96402 D4 -0.54137 0.00001 0.00001 0.00014 0.00015 -0.54122 D5 2.94739 0.00000 0.00001 0.00001 0.00002 2.94741 D6 2.78054 0.00001 0.00000 0.00023 0.00023 2.78076 D7 0.54107 -0.00001 -0.00001 -0.00010 -0.00011 0.54096 D8 -2.94734 -0.00001 -0.00003 -0.00015 -0.00018 -2.94752 D9 -2.78098 0.00000 -0.00001 0.00012 0.00011 -2.78087 D10 -0.51725 0.00001 -0.00008 -0.00028 -0.00036 -0.51761 D11 1.58819 0.00000 -0.00007 -0.00032 -0.00039 1.58780 D12 2.95715 0.00000 -0.00006 -0.00025 -0.00031 2.95683 D13 1.01143 0.00000 -0.00005 -0.00022 -0.00027 1.01116 D14 -0.93332 0.00000 -0.00004 -0.00025 -0.00029 -0.93360 D15 -0.00091 0.00000 0.00012 0.00055 0.00068 -0.00023 D16 -2.16865 0.00000 0.00014 0.00051 0.00065 -2.16800 D17 -2.08857 0.00001 0.00013 0.00063 0.00076 -2.08781 D18 -2.64209 0.00001 -0.00006 -0.00017 -0.00023 -2.64232 D19 0.00054 0.00000 -0.00007 -0.00033 -0.00041 0.00013 D20 -0.07627 0.00000 -0.00021 -0.00104 -0.00125 -0.07751 D21 0.51864 -0.00001 -0.00010 -0.00051 -0.00061 0.51803 D22 -2.95608 0.00000 -0.00009 -0.00040 -0.00050 -2.95658 D23 2.68377 -0.00001 -0.00011 -0.00047 -0.00057 2.68320 D24 -1.01069 0.00000 -0.00004 -0.00029 -0.00033 -1.01102 D25 0.93399 -0.00001 -0.00004 -0.00024 -0.00028 0.93371 D26 1.10795 -0.00001 -0.00003 -0.00024 -0.00027 1.10767 D27 -0.00042 0.00000 0.00006 0.00027 0.00033 -0.00009 D28 -1.84532 -0.00001 0.00003 0.00000 0.00003 -1.84529 D29 -0.50692 0.00000 0.00005 0.00023 0.00027 -0.50665 D30 1.94738 0.00000 0.00004 0.00003 0.00007 1.94745 D31 -1.21109 0.00000 0.00003 0.00012 0.00015 -1.21094 D32 1.88238 0.00000 0.00006 0.00024 0.00030 1.88268 D33 -1.94741 0.00001 0.00005 0.00003 0.00008 -1.94733 D34 1.21109 0.00000 0.00008 -0.00010 -0.00003 1.21106 D35 0.00250 0.00000 0.00003 0.00004 0.00007 0.00257 D36 0.00402 0.00000 0.00000 0.00005 0.00005 0.00407 D37 -3.12422 0.00000 0.00000 -0.00001 -0.00001 -3.12423 D38 -0.00403 0.00000 -0.00002 -0.00006 -0.00008 -0.00411 D39 3.12419 0.00000 -0.00004 0.00004 0.00001 3.12419 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.879489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.38 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,13) 2.9992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.38 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,10) 3.0001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4895 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1025 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2 -DE/DX = 0.0113 ! ! R11 R(4,5) 1.5225 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1265 -DE/DX = 0.0 ! ! R13 R(4,11) 1.1225 -DE/DX = 0.0 ! ! R14 R(4,15) 2.7406 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4895 -DE/DX = 0.0 ! ! R16 R(5,12) 1.1225 -DE/DX = 0.0 ! ! R17 R(5,13) 1.1265 -DE/DX = 0.0 ! ! R18 R(6,14) 1.1025 -DE/DX = 0.0 ! ! R19 R(6,16) 2.2 -DE/DX = 0.0113 ! ! R20 R(9,15) 2.5904 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3944 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4907 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0922 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4907 -DE/DX = 0.0 ! ! R25 R(16,20) 1.0921 -DE/DX = 0.0 ! ! R26 R(17,21) 1.4093 -DE/DX = 0.0 ! ! R27 R(17,22) 1.2201 -DE/DX = 0.0 ! ! R28 R(19,21) 1.4093 -DE/DX = 0.0 ! ! R29 R(19,23) 1.2201 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4639 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6288 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4616 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6302 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.0993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7499 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3153 -DE/DX = 0.0 ! ! A9 A(2,3,15) 95.1965 -DE/DX = 0.0 ! ! A10 A(4,3,9) 116.0809 -DE/DX = 0.0 ! ! A11 A(3,4,5) 113.8278 -DE/DX = 0.0 ! ! A12 A(3,4,10) 107.204 -DE/DX = 0.0 ! ! A13 A(3,4,11) 110.2151 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.0116 -DE/DX = 0.0 ! ! A15 A(5,4,11) 109.9402 -DE/DX = 0.0 ! ! A16 A(5,4,15) 88.6859 -DE/DX = 0.0 ! ! A17 A(10,4,11) 106.3279 -DE/DX = 0.0 ! ! A18 A(10,4,15) 158.7158 -DE/DX = 0.0 ! ! A19 A(11,4,15) 77.2044 -DE/DX = 0.0 ! ! A20 A(4,5,6) 113.8197 -DE/DX = 0.0 ! ! A21 A(4,5,12) 109.9439 -DE/DX = 0.0 ! ! A22 A(4,5,13) 109.0179 -DE/DX = 0.0 ! ! A23 A(6,5,12) 110.2209 -DE/DX = 0.0 ! ! A24 A(6,5,13) 107.1928 -DE/DX = 0.0 ! ! A25 A(12,5,13) 106.3319 -DE/DX = 0.0 ! ! A26 A(1,6,5) 120.7425 -DE/DX = 0.0 ! ! A27 A(1,6,14) 120.317 -DE/DX = 0.0 ! ! A28 A(1,6,16) 95.1994 -DE/DX = 0.0 ! ! A29 A(5,6,14) 116.0807 -DE/DX = 0.0 ! ! A30 A(5,6,16) 93.969 -DE/DX = 0.0 ! ! A31 A(14,6,16) 97.7558 -DE/DX = 0.0 ! ! A32 A(3,15,16) 107.6054 -DE/DX = 0.0 ! ! A33 A(3,15,17) 99.041 -DE/DX = 0.0 ! ! A34 A(3,15,18) 85.7278 -DE/DX = 0.0 ! ! A35 A(4,15,9) 48.8504 -DE/DX = 0.0 ! ! A36 A(4,15,16) 91.323 -DE/DX = 0.0 ! ! A37 A(4,15,17) 131.7094 -DE/DX = 0.0 ! ! A38 A(4,15,18) 72.8325 -DE/DX = 0.0 ! ! A39 A(9,15,16) 132.5478 -DE/DX = 0.0 ! ! A40 A(9,15,17) 89.2707 -DE/DX = 0.0 ! ! A41 A(9,15,18) 71.1174 -DE/DX = 0.0 ! ! A42 A(16,15,17) 107.2372 -DE/DX = 0.0 ! ! A43 A(16,15,18) 127.394 -DE/DX = 0.0 ! ! A44 A(17,15,18) 120.8731 -DE/DX = 0.0 ! ! A45 A(6,16,15) 107.6176 -DE/DX = 0.0 ! ! A46 A(6,16,19) 99.0153 -DE/DX = 0.0 ! ! A47 A(6,16,20) 85.7183 -DE/DX = 0.0 ! ! A48 A(15,16,19) 107.2397 -DE/DX = 0.0 ! ! A49 A(15,16,20) 127.3988 -DE/DX = 0.0 ! ! A50 A(19,16,20) 120.875 -DE/DX = 0.0 ! ! A51 A(15,17,21) 108.8437 -DE/DX = 0.0 ! ! A52 A(15,17,22) 134.8232 -DE/DX = 0.0 ! ! A53 A(21,17,22) 116.3269 -DE/DX = 0.0 ! ! A54 A(16,19,21) 108.8434 -DE/DX = 0.0 ! ! A55 A(16,19,23) 134.8239 -DE/DX = 0.0 ! ! A56 A(21,19,23) 116.3267 -DE/DX = 0.0 ! ! A57 A(17,21,19) 107.8354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0083 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8248 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.8165 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -31.0181 -DE/DX = 0.0 ! ! D5 D(2,1,6,14) 168.873 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 159.313 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 31.001 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -168.8703 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -159.3382 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -29.6364 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 90.9965 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 169.432 -DE/DX = 0.0 ! ! D13 D(2,3,15,16) 57.9505 -DE/DX = 0.0 ! ! D14 D(2,3,15,17) -53.4751 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -0.0519 -DE/DX = 0.0 ! ! D16 D(3,4,5,12) -124.2543 -DE/DX = 0.0 ! ! D17 D(10,4,5,6) -119.666 -DE/DX = 0.0 ! ! D18 D(5,4,15,9) -151.3807 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 0.0308 -DE/DX = 0.0 ! ! D20 D(10,4,15,9) -4.3697 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 29.7158 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) -169.3712 -DE/DX = 0.0 ! ! D23 D(12,5,6,1) 153.7689 -DE/DX = 0.0 ! ! D24 D(1,6,16,15) -57.908 -DE/DX = 0.0 ! ! D25 D(1,6,16,19) 53.5136 -DE/DX = 0.0 ! ! D26 D(5,6,16,15) 63.4807 -DE/DX = 0.0 ! ! D27 D(3,15,16,6) -0.024 -DE/DX = 0.0 ! ! D28 D(3,15,16,19) -105.729 -DE/DX = 0.0 ! ! D29 D(4,15,16,6) -29.0443 -DE/DX = 0.0 ! ! D30 D(3,15,17,21) 111.5765 -DE/DX = 0.0 ! ! D31 D(3,15,17,22) -69.3903 -DE/DX = 0.0 ! ! D32 D(4,15,17,21) 107.8522 -DE/DX = 0.0 ! ! D33 D(6,16,19,21) -111.5786 -DE/DX = 0.0 ! ! D34 D(6,16,19,23) 69.3901 -DE/DX = 0.0 ! ! D35 D(15,16,19,21) 0.143 -DE/DX = 0.0 ! ! D36 D(15,17,21,19) 0.2302 -DE/DX = 0.0 ! ! D37 D(22,17,21,19) -179.0047 -DE/DX = 0.0 ! ! D38 D(16,19,21,17) -0.2308 -DE/DX = 0.0 ! ! D39 D(23,19,21,17) 179.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514318 -0.696019 0.066397 2 6 0 0.485749 -0.632137 1.475015 3 6 0 1.137328 0.411898 2.099352 4 6 0 1.251721 1.742040 1.438939 5 6 0 1.281783 1.673207 -0.081660 6 6 0 1.192374 0.288497 -0.623010 7 1 0 0.150643 -1.600547 -0.444850 8 1 0 0.100028 -1.487351 2.050894 9 1 0 1.293169 0.397580 3.190688 10 1 0 0.360961 2.351715 1.761142 11 1 0 2.158895 2.285345 1.815561 12 1 0 2.203520 2.182772 -0.469846 13 1 0 0.404868 2.248632 -0.492567 14 1 0 1.392177 0.175823 -1.701361 15 6 0 3.155967 -0.227829 1.502828 16 6 0 3.184190 -0.290510 0.110078 17 6 0 3.116015 -1.629967 2.007395 18 1 0 3.512827 0.586221 2.137498 19 6 0 3.162147 -1.732322 -0.267810 20 1 0 3.567531 0.464001 -0.580240 21 8 0 3.117702 -2.510074 0.906647 22 8 0 3.098551 -2.146077 3.112836 23 8 0 3.188518 -2.345604 -1.322262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410355 0.000000 3 C 2.397608 1.379986 0.000000 4 C 2.893401 2.494941 1.489466 0.000000 5 C 2.494826 2.893357 2.523604 1.522453 0.000000 6 C 1.379969 2.397623 2.725713 2.523479 1.489455 7 H 1.100820 2.176234 3.390640 3.991732 3.482650 8 H 2.176251 1.100822 2.164598 3.482794 3.991673 9 H 3.400553 2.157726 1.102500 2.208600 3.512209 10 H 3.490611 3.000136 2.116607 1.126487 2.168919 11 H 3.827890 3.380398 2.152659 1.122492 2.177954 12 H 3.380591 3.828437 3.297504 2.177987 1.122472 13 H 2.999232 3.489520 3.260082 2.168989 1.126472 14 H 2.157710 3.400555 3.816556 3.512015 2.208569 15 C 3.043164 2.700797 2.199999 2.740551 3.104369 16 C 2.700845 3.043246 2.939427 3.103477 2.740821 17 C 3.377655 2.863109 2.844797 3.894761 4.317350 18 H 3.863244 3.329637 2.382192 2.633724 3.329227 19 C 2.862973 3.378010 3.781670 4.316702 3.894618 20 H 3.329548 3.863026 3.617846 3.327678 2.633515 21 O 3.282442 3.282814 3.725902 4.673938 4.674098 22 O 4.249908 3.435289 3.378873 4.618459 5.300224 23 O 3.435236 4.250375 4.849602 5.299458 4.617962 6 7 8 9 10 6 C 0.000000 7 H 2.164586 0.000000 8 H 3.390667 2.498822 0.000000 9 H 3.816590 4.302908 2.505132 0.000000 10 H 3.260721 4.531116 3.858817 2.594467 0.000000 11 H 3.296695 4.923687 4.304364 2.490805 1.799982 12 H 2.152708 4.304466 4.924288 4.173147 2.898426 13 H 2.116437 3.857860 4.529866 4.216852 2.256493 14 H 1.102478 2.505138 4.302931 4.898074 4.217446 15 C 2.939640 3.835333 3.350453 2.590372 3.812196 16 C 2.200000 3.350605 3.835525 3.679618 4.204520 17 C 3.781525 3.848091 3.019671 2.972187 4.848171 18 H 3.618501 4.770195 3.994296 2.464077 3.632200 19 C 2.844273 3.019581 3.848763 4.471104 5.351883 20 H 2.382016 3.994473 4.770138 4.404206 4.396320 21 O 3.725419 3.384853 3.385502 4.123132 5.653917 22 O 4.849455 4.652408 3.248505 3.120201 5.436139 23 O 3.378170 3.248638 4.653338 5.611072 6.290252 11 12 13 14 15 11 H 0.000000 12 H 2.288143 0.000000 13 H 2.899210 1.800001 0.000000 14 H 4.172132 2.490532 2.594706 0.000000 15 C 2.721764 3.257237 4.205117 3.679772 0.000000 16 C 3.254985 2.723077 3.812486 2.590384 1.394445 17 C 4.035164 4.637493 5.351977 4.470723 1.490696 18 H 2.196314 3.325883 4.397756 4.404818 1.092169 19 C 4.635580 4.035808 4.847793 2.971343 2.323509 20 H 3.322862 2.197017 3.632496 2.464168 2.233201 21 O 4.974081 4.975265 5.653543 4.122279 2.359139 22 O 4.712046 5.689958 6.290336 5.610653 2.505015 23 O 5.687860 4.712008 5.435449 3.118998 3.530888 16 17 18 19 20 16 C 0.000000 17 C 2.323490 0.000000 18 H 2.233179 2.255189 0.000000 19 C 1.490674 2.277973 3.359185 0.000000 20 H 1.092143 3.359229 2.721034 2.255168 0.000000 21 O 2.359112 1.409339 3.355318 1.409334 3.355339 22 O 3.530867 1.220113 2.930592 3.406465 4.546566 23 O 2.505001 3.406466 4.546506 1.220115 2.930551 21 22 23 21 O 0.000000 22 O 2.236097 0.000000 23 O 2.236091 4.440496 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 0.821493 0.704751 1.423343 2 6 0 0.821617 -0.705604 1.423137 3 6 0 1.316022 -1.363057 0.315131 4 6 0 2.403927 -0.761175 -0.505058 5 6 0 2.404321 0.761278 -0.504250 6 6 0 1.315926 1.362656 0.315638 7 1 0 0.283184 1.248810 2.214563 8 1 0 0.283411 -1.250012 2.214189 9 1 0 1.166353 -2.449240 0.199753 10 1 0 3.381587 -1.128616 -0.082992 11 1 0 2.351729 -1.143416 -1.559172 12 1 0 2.353362 1.144726 -1.557964 13 1 0 3.381627 1.127876 -0.080673 14 1 0 1.166123 2.448834 0.200592 15 6 0 -0.282853 -0.697342 -1.041489 16 6 0 -0.282557 0.697103 -1.041526 17 6 0 -1.463827 -1.138806 -0.246137 18 1 0 0.177090 -1.360726 -1.777157 19 6 0 -1.463324 1.139166 -0.246241 20 1 0 0.177943 1.360308 -1.776966 21 8 0 -2.150164 0.000356 0.220219 22 8 0 -1.942075 -2.219949 0.055667 23 8 0 -1.941121 2.220547 0.055433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582508 0.8609222 0.6516482 ********************************************************************** 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 -- -1.55545 -1.45834 -1.44328 -1.36882 -1.23467 Alpha occ. eigenvalues -- -1.19123 -1.18532 -0.97060 -0.89564 -0.86707 Alpha occ. eigenvalues -- -0.83309 -0.81394 -0.68212 -0.66113 -0.64650 Alpha occ. eigenvalues -- -0.64452 -0.63033 -0.60005 -0.58858 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54822 -0.54306 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47831 -0.47232 -0.45791 -0.45409 -0.44481 Alpha occ. eigenvalues -- -0.43103 -0.42489 -0.37136 -0.34394 Alpha virt. eigenvalues -- -0.03719 -0.01907 0.03058 0.05419 0.06702 Alpha virt. eigenvalues -- 0.06768 0.09046 0.10408 0.11490 0.11691 Alpha virt. eigenvalues -- 0.11831 0.12960 0.13626 0.13842 0.14088 Alpha virt. eigenvalues -- 0.14372 0.14589 0.15078 0.15319 0.15492 Alpha virt. eigenvalues -- 0.16057 0.16378 0.17800 0.18486 0.19343 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.099788 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847827 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847827 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.900395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861436 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198800 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198811 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678448 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822564 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678442 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.822562 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258288 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261914 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261929 Mulliken atomic charges: 1 1 C -0.149931 2 C -0.149923 3 C -0.099742 4 C -0.138274 5 C -0.138273 6 C -0.099788 7 H 0.152173 8 H 0.152173 9 H 0.138557 10 H 0.099603 11 H 0.088496 12 H 0.088518 13 H 0.099605 14 H 0.138564 15 C -0.198800 16 C -0.198811 17 C 0.321552 18 H 0.177436 19 C 0.321558 20 H 0.177438 21 O -0.258288 22 O -0.261914 23 O -0.261929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002242 2 C 0.002250 3 C 0.038815 4 C 0.049826 5 C 0.049850 6 C 0.038776 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.021364 16 C -0.021374 17 C 0.321552 18 H 0.000000 19 C 0.321558 20 H 0.000000 21 O -0.258288 22 O -0.261914 23 O -0.261929 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,5,B12,4,A11,3,D10,0 H,6,B13,1,A12,2,D11,0 C,3,B14,2,A13,1,D12,0 C,15,B15,3,A14,2,D13,0 C,15,B16,3,A15,2,D14,0 H,15,B17,3,A16,2,D15,0 C,16,B18,15,A17,3,D16,0 H,16,B19,15,A18,3,D17,0 O,19,B20,16,A19,15,D18,0 O,17,B21,15,A20,3,D19,0 O,19,B22,16,A21,15,D20,0 Variables: B1=1.4103546 B2=1.37998554 B3=1.48946608 B4=1.5224529 B5=1.37996911 B6=1.10081958 B7=1.100822 B8=1.10250047 B9=1.12648686 B10=1.12249211 B11=1.12247217 B12=1.12647199 B13=1.10247783 B14=2.19999897 B15=1.39444545 B16=1.49069576 B17=1.09216881 B18=1.4906738 B19=1.09214252 B20=1.40933417 B21=1.22011296 B22=1.22011515 A1=118.46157842 A2=120.74993897 A3=113.82779456 A4=118.46388288 A5=121.09965912 A6=119.63017004 A7=120.3153094 A8=107.20403398 A9=110.21505802 A10=109.94391228 A11=109.01788155 A12=120.31702541 A13=95.19653703 A14=107.60537321 A15=99.04102128 A16=85.7278048 A17=107.23973935 A18=127.39877031 A19=108.84335922 A20=134.82323723 A21=134.82385291 D1=31.00102697 D2=-29.63637343 D3=-0.00827404 D4=159.31296225 D5=-169.82484214 D6=-168.87025293 D7=90.99652638 D8=-153.68597387 D9=-124.25432739 D10=119.54718392 D11=168.87303927 D12=-66.74089535 D13=57.95053003 D14=-53.4750634 D15=-174.08260818 D16=-105.72899257 D17=98.26551094 D18=0.14304257 D19=-69.3902533 D20=-178.88829978 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcf c,modredundant) am1 geom=connectivity||ENDO Cyclohexa-1,3-diene Maleic Anhydride TS initial optimisation||0,1|C,0.5143183793,-0.6960193314,0 .0663974041|C,0.4857489101,-0.6321367311,1.4750147737|C,1.1373280935,0 .4118978236,2.0993516179|C,1.2517213261,1.7420402898,1.4389393226|C,1. 2817833817,1.6732067021,-0.0816595834|C,1.192373792,0.2884971161,-0.62 3010296|H,0.1506429088,-1.6005468681,-0.444849937|H,0.1000276924,-1.48 73510127,2.0508938856|H,1.2931693604,0.3975804451,3.1906883182|H,0.360 9609036,2.3517153056,1.7611424962|H,2.1588952208,2.285344886,1.8155613 982|H,2.2035201955,2.1827716647,-0.46984584|H,0.40486824,2.2486315164, -0.4925674416|H,1.392177053,0.1758226988,-1.7013611237|C,3.1559674253, -0.2278292502,1.5028283791|C,3.1841903885,-0.290509615,0.1100783128|C, 3.1160150366,-1.6299669956,2.0073949216|H,3.5128273113,0.5862214953,2. 1374976811|C,3.1621474803,-1.7323221041,-0.2678095565|H,3.5675308212,0 .4640008666,-0.5802399711|O,3.1177023878,-2.5100740769,0.9066474677|O, 3.0985507113,-2.146077209,3.1128364075|O,3.1885178678,-2.3456042014,-1 .3222623272||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0524748|RMSD=0.0 00e+000|RMSF=2.713e-003|Thermal=0.|Dipole=-0.5253113,2.2990152,-0.1141 195|PG=C01 [X(C10H10O3)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 11:10:06 2010.