Entering Link 1 = C:\G03W\l1.exe PID= 1672. 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 23-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\wyc08\Comp Lab module3\endo_TS_opt.chk ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,14=-1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20,27=202/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31683 -0.89746 0.13418 C 1.53215 -0.79581 -1.18855 H 0.38049 -1.14466 0.63631 H 0.80804 -0.94309 -1.991 O 3.63918 -0.31955 -0.1267 C 2.56086 -0.62312 0.9238 C 2.95428 -0.43665 -1.49624 O 3.4596 -0.27108 -2.63677 O 2.67733 -0.64213 2.17666 C -0.29967 -0.0716 0.82712 C 0.12311 0.16174 -1.92084 H -0.46688 -0.16353 1.91011 H -0.92053 -1.84875 0.18596 H 0.2897 0.25364 -3.00387 C -1.0711 -0.81919 -0.06351 H -2.09246 -0.55469 0.11474 C -0.85921 -0.70286 -1.43711 H -1.78701 -0.38781 -1.86702 H -0.61388 -1.68076 -1.79549 C 0.68271 0.79242 0.34345 H 1.29086 1.38174 1.04511 C 0.89388 0.90941 -1.03065 H 1.66826 1.59076 -1.41172 ----------- endo_TS_opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10268 0.77413 -0.75158 C -0.10295 -0.77457 -0.75086 H -0.02645 1.18135 -1.79355 H -0.02702 -1.18287 -1.79243 O -2.20532 0.00009 0.108 C -1.45332 1.14294 -0.18283 C -1.45441 -1.1424 -0.18234 O -2.00237 -2.20935 0.03973 O -2.00169 2.20955 0.03995 C 1.07383 1.28965 0.08973 C 1.0738 -1.28976 0.09061 H 1.06509 2.40702 0.12802 H 2.41605 1.1524 -1.62566 H 1.06513 -2.40721 0.12909 C 2.35417 0.76259 -0.57834 H 3.24198 1.15107 -0.01845 C 2.35389 -0.76359 -0.57754 H 3.24153 -1.15142 -0.01686 H 2.41641 -1.15466 -1.62437 C 0.99423 0.6725 1.45719 H 0.94871 1.31608 2.34024 C 0.99426 -0.67144 1.45783 H 0.94865 -1.31443 2.34131 Iteration 1 RMS(Cart)= 0.09304150 RMS(Int)= 0.14073497 Iteration 2 RMS(Cart)= 0.07206543 RMS(Int)= 0.06638088 Iteration 3 RMS(Cart)= 0.03450360 RMS(Int)= 0.02757983 Iteration 4 RMS(Cart)= 0.00984847 RMS(Int)= 0.02456880 Iteration 5 RMS(Cart)= 0.00039050 RMS(Int)= 0.02456697 Iteration 6 RMS(Cart)= 0.00000620 RMS(Int)= 0.02456697 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.02456697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.452 1.344 1.5487 estimate D2E/DX2 ! ! R2 R(1,3) 1.0671 1.0909 1.1213 estimate D2E/DX2 ! ! R3 R(1,6) 1.5025 1.4988 1.5112 estimate D2E/DX2 ! ! R4 R(2,4) 1.0756 1.0909 1.1213 estimate D2E/DX2 ! ! R5 R(2,7) 1.5026 1.4987 1.5116 estimate D2E/DX2 ! ! R6 R(3,10) 1.7434 1.2847 2.1838 estimate D2E/DX2 ! ! R7 R(4,11) 1.7513 1.3018 2.1838 estimate D2E/DX2 ! ! R8 R(5,6) 1.4738 1.5357 1.3986 estimate D2E/DX2 ! ! R9 R(5,7) 1.4732 1.5357 1.3977 estimate D2E/DX2 ! ! R10 R(6,9) 1.2391 1.2584 1.2198 estimate D2E/DX2 ! ! R11 R(7,8) 1.2391 1.2584 1.2198 estimate D2E/DX2 ! ! R12 R(10,12) 1.1089 1.0997 1.1181 estimate D2E/DX2 ! ! R13 R(10,15) 1.4634 1.3954 1.5373 estimate D2E/DX2 ! ! R14 R(10,20) 1.4407 1.3948 1.5024 estimate D2E/DX2 ! ! R15 R(11,14) 1.1089 1.0996 1.1182 estimate D2E/DX2 ! ! R16 R(11,17) 1.4679 1.3952 1.5369 estimate D2E/DX2 ! ! R17 R(11,22) 1.4446 1.3948 1.5026 estimate D2E/DX2 ! ! R18 R(13,15) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R19 R(15,16) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R20 R(15,17) 1.4592 1.3947 1.5262 estimate D2E/DX2 ! ! R21 R(17,18) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R22 R(17,19) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R23 R(20,21) 1.0967 1.0998 1.0936 estimate D2E/DX2 ! ! R24 R(20,22) 1.357 1.3951 1.3439 estimate D2E/DX2 ! ! R25 R(22,23) 1.0966 1.0996 1.0936 estimate D2E/DX2 ! ! R26 R(1,10) 1.7579 1.943 1.5355 estimate D2E/DX2 ! ! R27 R(2,11) 1.7116 1.8543 1.5357 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.1416 127.4219 111.3216 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.2238 111.8196 104.1067 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0542 120.7585 108.775 estimate D2E/DX2 ! ! A4 A(1,2,4) 124.838 127.4035 111.327 estimate D2E/DX2 ! ! A5 A(1,2,7) 108.2719 111.8518 104.1028 estimate D2E/DX2 ! ! A6 A(4,2,7) 118.4104 120.7447 108.741 estimate D2E/DX2 ! ! A7 A(1,3,10) 72.9988 109.4823 41.488 estimate D2E/DX2 ! ! A8 A(2,4,11) 69.9046 101.246 41.4967 estimate D2E/DX2 ! ! A9 A(6,5,7) 108.5834 106.3677 109.6257 estimate D2E/DX2 ! ! A10 A(1,6,5) 107.4657 104.9874 111.0619 estimate D2E/DX2 ! ! A11 A(1,6,9) 130.2456 126.7678 133.1501 estimate D2E/DX2 ! ! A12 A(5,6,9) 122.2793 128.2449 115.7726 estimate D2E/DX2 ! ! A13 A(2,7,5) 107.4513 104.9736 111.0732 estimate D2E/DX2 ! ! A14 A(2,7,8) 130.2133 126.773 133.0735 estimate D2E/DX2 ! ! A15 A(5,7,8) 122.3324 128.2533 115.8377 estimate D2E/DX2 ! ! A16 A(3,10,12) 95.1136 99.0295 94.3101 estimate D2E/DX2 ! ! A17 A(3,10,15) 81.0341 75.5462 91.5955 estimate D2E/DX2 ! ! A18 A(3,10,20) 118.8325 95.337 137.5497 estimate D2E/DX2 ! ! A19 A(12,10,15) 116.3521 119.9811 111.3473 estimate D2E/DX2 ! ! A20 A(12,10,20) 117.788 120.0249 112.2682 estimate D2E/DX2 ! ! A21 A(15,10,20) 119.1105 119.994 107.388 estimate D2E/DX2 ! ! A22 A(4,11,14) 89.3263 86.4534 94.2825 estimate D2E/DX2 ! ! A23 A(4,11,17) 84.2616 82.1367 91.6177 estimate D2E/DX2 ! ! A24 A(4,11,22) 121.5538 101.454 137.5391 estimate D2E/DX2 ! ! A25 A(14,11,17) 116.4522 119.9972 111.3197 estimate D2E/DX2 ! ! A26 A(14,11,22) 118.4145 120.0043 112.3035 estimate D2E/DX2 ! ! A27 A(17,11,22) 118.3374 119.9985 107.3845 estimate D2E/DX2 ! ! A28 A(10,15,13) 107.936 106.7925 109.4685 estimate D2E/DX2 ! ! A29 A(10,15,16) 107.586 106.7944 108.9203 estimate D2E/DX2 ! ! A30 A(10,15,17) 115.7184 119.9942 110.0265 estimate D2E/DX2 ! ! A31 A(13,15,16) 108.7308 109.4712 107.6604 estimate D2E/DX2 ! ! A32 A(13,15,17) 108.1754 106.7679 110.4136 estimate D2E/DX2 ! ! A33 A(16,15,17) 108.5255 106.7659 110.303 estimate D2E/DX2 ! ! A34 A(11,17,15) 116.295 120.0086 110.0445 estimate D2E/DX2 ! ! A35 A(11,17,18) 107.4906 106.7829 108.9146 estimate D2E/DX2 ! ! A36 A(11,17,19) 107.7026 106.7865 109.4831 estimate D2E/DX2 ! ! A37 A(15,17,18) 108.3044 106.7699 110.2814 estimate D2E/DX2 ! ! A38 A(15,17,19) 108.0524 106.7663 110.42 estimate D2E/DX2 ! ! A39 A(18,17,19) 108.8126 109.4712 107.6481 estimate D2E/DX2 ! ! A40 A(10,20,21) 119.1561 120.0113 119.6964 estimate D2E/DX2 ! ! A41 A(10,20,22) 118.5377 120.0047 114.2813 estimate D2E/DX2 ! ! A42 A(21,20,22) 122.3041 119.984 126.0212 estimate D2E/DX2 ! ! A43 A(11,22,20) 118.9487 120.0 114.2707 estimate D2E/DX2 ! ! A44 A(11,22,23) 118.9441 120.008 119.6901 estimate D2E/DX2 ! ! A45 A(20,22,23) 122.1059 119.992 126.0382 estimate D2E/DX2 ! ! A46 A(2,1,10) 114.4258 116.8805 109.6099 estimate D2E/DX2 ! ! A47 A(3,1,10) 71.516 38.5608 109.58 estimate D2E/DX2 ! ! A48 A(6,1,10) 114.6744 115.1414 113.3695 estimate D2E/DX2 ! ! A49 A(1,2,11) 109.2934 107.8171 109.6094 estimate D2E/DX2 ! ! A50 A(4,2,11) 73.9264 43.5159 109.5691 estimate D2E/DX2 ! ! A51 A(7,2,11) 117.7006 121.0785 113.4141 estimate D2E/DX2 ! ! A52 A(1,10,12) 114.4023 116.2436 110.3834 estimate D2E/DX2 ! ! A53 A(1,10,15) 98.1786 90.2632 106.554 estimate D2E/DX2 ! ! A54 A(1,10,20) 83.348 63.4917 108.6745 estimate D2E/DX2 ! ! A55 A(2,11,14) 110.1295 108.4809 110.3765 estimate D2E/DX2 ! ! A56 A(2,11,17) 100.4507 94.4782 106.5694 estimate D2E/DX2 ! ! A57 A(2,11,22) 85.4347 66.7259 108.6609 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.4 -0.0188 -0.0087 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -147.5678 179.9769 -116.9912 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 147.2373 179.9795 117.0133 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0695 -0.0248 0.0308 estimate D2E/DX2 ! ! D5 D(2,1,3,10) -107.6049 -87.3322 -121.414 estimate D2E/DX2 ! ! D6 D(6,1,3,10) 108.3681 92.6696 124.4424 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.4272 0.0519 -1.0663 estimate D2E/DX2 ! ! D8 D(2,1,6,9) -179.3096 -179.948 -179.5384 estimate D2E/DX2 ! ! D9 D(3,1,6,5) 148.3867 -179.9497 117.7111 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -30.4957 0.0504 -60.761 estimate D2E/DX2 ! ! D11 D(1,2,4,11) 102.6145 75.7634 121.4094 estimate D2E/DX2 ! ! D12 D(7,2,4,11) -113.2125 -104.2319 -124.4683 estimate D2E/DX2 ! ! D13 D(1,2,7,5) 0.3143 -0.0132 1.0135 estimate D2E/DX2 ! ! D14 D(1,2,7,8) 179.6833 179.9872 179.4783 estimate D2E/DX2 ! ! D15 D(4,2,7,5) -149.2919 179.9828 -117.752 estimate D2E/DX2 ! ! D16 D(4,2,7,8) 30.077 -0.0168 60.7128 estimate D2E/DX2 ! ! D17 D(1,3,10,12) -126.088 -126.2419 -125.8499 estimate D2E/DX2 ! ! D18 D(1,3,10,15) 117.996 114.9705 122.6013 estimate D2E/DX2 ! ! D19 D(1,3,10,20) -0.3865 -4.6608 4.3473 estimate D2E/DX2 ! ! D20 D(2,4,11,14) 126.8163 129.6568 125.8908 estimate D2E/DX2 ! ! D21 D(2,4,11,17) -116.5101 -109.3971 -122.5878 estimate D2E/DX2 ! ! D22 D(2,4,11,22) 3.3651 9.7462 -4.318 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 0.6244 -0.057 1.7612 estimate D2E/DX2 ! ! D24 D(7,5,6,9) 179.6154 179.9429 -179.4766 estimate D2E/DX2 ! ! D25 D(6,5,7,2) -0.5823 0.0439 -1.7395 estimate D2E/DX2 ! ! D26 D(6,5,7,8) 179.9881 -179.9565 179.5064 estimate D2E/DX2 ! ! D27 D(3,10,15,13) 31.9593 33.68 35.0944 estimate D2E/DX2 ! ! D28 D(3,10,15,16) 149.1314 150.7302 152.5667 estimate D2E/DX2 ! ! D29 D(3,10,15,17) -89.3608 -87.7954 -86.4126 estimate D2E/DX2 ! ! D30 D(12,10,15,13) -59.3324 -58.5211 -60.1617 estimate D2E/DX2 ! ! D31 D(12,10,15,16) 57.8397 58.5292 57.3106 estimate D2E/DX2 ! ! D32 D(12,10,15,17) 179.3475 -179.9964 178.3312 estimate D2E/DX2 ! ! D33 D(20,10,15,13) 150.0552 121.5095 176.5585 estimate D2E/DX2 ! ! D34 D(20,10,15,16) -92.7727 -121.4403 -65.9692 estimate D2E/DX2 ! ! D35 D(20,10,15,17) 28.7351 0.0341 55.0515 estimate D2E/DX2 ! ! D36 D(3,10,20,21) -114.062 -103.6222 -125.323 estimate D2E/DX2 ! ! D37 D(3,10,20,22) 66.4493 76.3904 55.0344 estimate D2E/DX2 ! ! D38 D(12,10,20,21) -0.1645 0.0311 -0.7143 estimate D2E/DX2 ! ! D39 D(12,10,20,22) -179.6532 -179.9563 179.6431 estimate D2E/DX2 ! ! D40 D(15,10,20,21) 150.0311 -179.9995 121.998 estimate D2E/DX2 ! ! D41 D(15,10,20,22) -29.4576 0.0131 -57.6446 estimate D2E/DX2 ! ! D42 D(4,11,17,15) 94.3342 98.7603 86.3988 estimate D2E/DX2 ! ! D43 D(4,11,17,18) -144.1319 -139.7597 -152.5996 estimate D2E/DX2 ! ! D44 D(4,11,17,19) -27.0352 -22.718 -35.1371 estimate D2E/DX2 ! ! D45 D(14,11,17,15) -179.2891 -179.9729 -178.3678 estimate D2E/DX2 ! ! D46 D(14,11,17,18) -57.7552 -58.4929 -57.3662 estimate D2E/DX2 ! ! D47 D(14,11,17,19) 59.3415 58.5488 60.0963 estimate D2E/DX2 ! ! D48 D(22,11,17,15) -28.5775 0.0323 -55.0637 estimate D2E/DX2 ! ! D49 D(22,11,17,18) 92.9564 121.5124 65.9379 estimate D2E/DX2 ! ! D50 D(22,11,17,19) -149.9469 -121.4459 -176.5996 estimate D2E/DX2 ! ! D51 D(4,11,22,20) -71.9825 -87.4513 -55.0423 estimate D2E/DX2 ! ! D52 D(4,11,22,23) 108.4127 92.523 125.3031 estimate D2E/DX2 ! ! D53 D(14,11,22,20) 179.5629 -179.9798 -179.6411 estimate D2E/DX2 ! ! D54 D(14,11,22,23) -0.0419 -0.0056 0.7042 estimate D2E/DX2 ! ! D55 D(17,11,22,20) 29.4295 0.0149 57.661 estimate D2E/DX2 ! ! D56 D(17,11,22,23) -150.1753 179.9892 -121.9936 estimate D2E/DX2 ! ! D57 D(10,15,17,11) 0.0494 -0.0568 0.0089 estimate D2E/DX2 ! ! D58 D(10,15,17,18) -121.0525 -121.5433 -120.1694 estimate D2E/DX2 ! ! D59 D(10,15,17,19) 121.2331 121.4314 120.9845 estimate D2E/DX2 ! ! D60 D(13,15,17,11) -121.142 -121.5443 -120.9325 estimate D2E/DX2 ! ! D61 D(13,15,17,18) 117.7561 116.9692 118.8892 estimate D2E/DX2 ! ! D62 D(13,15,17,19) 0.0417 -0.0561 0.0431 estimate D2E/DX2 ! ! D63 D(16,15,17,11) 121.0527 121.4316 120.1966 estimate D2E/DX2 ! ! D64 D(16,15,17,18) -0.0492 -0.0549 0.0182 estimate D2E/DX2 ! ! D65 D(16,15,17,19) -117.7637 -117.0802 -118.8278 estimate D2E/DX2 ! ! D66 D(10,20,22,11) -0.2012 -0.0376 -0.0047 estimate D2E/DX2 ! ! D67 D(10,20,22,23) 179.3906 179.9881 179.6243 estimate D2E/DX2 ! ! D68 D(21,20,22,11) -179.6729 179.975 -179.6208 estimate D2E/DX2 ! ! D69 D(21,20,22,23) -0.0811 0.0007 0.0081 estimate D2E/DX2 ! ! D70 D(3,1,2,11) 83.0681 44.491 121.3773 estimate D2E/DX2 ! ! D71 D(6,1,2,11) -129.2946 -135.5107 -121.6008 estimate D2E/DX2 ! ! D72 D(10,1,2,4) -83.5471 -44.2933 -121.4053 estimate D2E/DX2 ! ! D73 D(10,1,2,7) 129.2851 135.7023 121.6122 estimate D2E/DX2 ! ! D74 D(10,1,2,11) -0.079 0.2165 -0.0193 estimate D2E/DX2 ! ! D75 D(10,1,6,5) -129.5033 -136.4909 -120.1159 estimate D2E/DX2 ! ! D76 D(10,1,6,9) 51.6143 43.5091 61.4121 estimate D2E/DX2 ! ! D77 D(2,1,10,12) -179.1193 179.8314 -177.9902 estimate D2E/DX2 ! ! D78 D(2,1,10,15) 56.988 55.8161 60.9741 estimate D2E/DX2 ! ! D79 D(2,1,10,20) -61.571 -67.9879 -54.4649 estimate D2E/DX2 ! ! D80 D(3,1,10,12) 62.1109 62.6322 59.5705 estimate D2E/DX2 ! ! D81 D(3,1,10,15) -61.7818 -61.3831 -61.4652 estimate D2E/DX2 ! ! D82 D(3,1,10,20) 179.6591 174.8129 -176.9042 estimate D2E/DX2 ! ! D83 D(6,1,10,12) -53.2011 -45.8845 -62.1536 estimate D2E/DX2 ! ! D84 D(6,1,10,15) -177.0938 -169.8998 176.8107 estimate D2E/DX2 ! ! D85 D(6,1,10,20) 64.3472 66.2962 61.3717 estimate D2E/DX2 ! ! D86 D(11,2,7,5) 124.8099 128.7881 120.0835 estimate D2E/DX2 ! ! D87 D(11,2,7,8) -55.8212 -51.2115 -61.4517 estimate D2E/DX2 ! ! D88 D(1,2,11,14) 179.5678 179.8616 178.042 estimate D2E/DX2 ! ! D89 D(1,2,11,17) -57.0625 -56.4322 -60.9501 estimate D2E/DX2 ! ! D90 D(1,2,11,22) 60.9379 64.3813 54.4862 estimate D2E/DX2 ! ! D91 D(4,2,11,14) -58.4938 -54.1144 -59.5195 estimate D2E/DX2 ! ! D92 D(4,2,11,17) 64.8759 69.5917 61.4884 estimate D2E/DX2 ! ! D93 D(4,2,11,22) -177.1237 -169.5947 176.9247 estimate D2E/DX2 ! ! D94 D(7,2,11,14) 55.5827 49.3055 62.1835 estimate D2E/DX2 ! ! D95 D(7,2,11,17) 178.9524 173.0116 -176.8086 estimate D2E/DX2 ! ! D96 D(7,2,11,22) -63.0472 -66.1748 -61.3723 estimate D2E/DX2 ! ! D97 D(1,10,15,13) 63.1461 62.3531 60.2559 estimate D2E/DX2 ! ! D98 D(1,10,15,16) -179.6818 179.4033 177.7282 estimate D2E/DX2 ! ! D99 D(1,10,15,17) -58.174 -59.1223 -61.2512 estimate D2E/DX2 ! ! D100 D(1,10,20,21) -114.2879 -106.3769 -123.1046 estimate D2E/DX2 ! ! D101 D(1,10,20,22) 66.2234 73.6357 57.2528 estimate D2E/DX2 ! ! D102 D(2,11,17,15) 61.8529 65.6745 61.2292 estimate D2E/DX2 ! ! D103 D(2,11,17,18) -176.6132 -172.8454 -177.7692 estimate D2E/DX2 ! ! D104 D(2,11,17,19) -59.5165 -55.8037 -60.3067 estimate D2E/DX2 ! ! D105 D(2,11,22,20) -69.9909 -81.3478 -57.2457 estimate D2E/DX2 ! ! D106 D(2,11,22,23) 110.4043 98.6265 123.0996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299313 -1.015623 0.206598 2 6 0 1.516382 -0.891070 -1.223681 3 1 0 0.624107 -1.722309 0.634840 4 1 0 1.031828 -1.491299 -1.973287 5 8 0 3.585459 -0.367206 -0.128127 6 6 0 2.586108 -0.683923 0.907795 7 6 0 2.943991 -0.480406 -1.449510 8 8 0 3.557638 -0.266698 -2.504575 9 8 0 2.859293 -0.672298 2.116367 10 6 0 -0.107782 -0.149272 0.806466 11 6 0 0.289156 0.092990 -1.898361 12 1 0 -0.264433 -0.232045 1.901091 13 1 0 -1.148339 -1.845747 0.201819 14 1 0 0.446191 0.203840 -2.990456 15 6 0 -1.118410 -0.779488 -0.043868 16 1 0 -2.086189 -0.333719 0.206803 17 6 0 -0.906581 -0.649482 -1.481752 18 1 0 -1.775559 -0.142268 -1.912789 19 1 0 -0.838437 -1.655844 -1.906942 20 6 0 0.601394 1.004342 0.314813 21 1 0 0.957539 1.756883 1.028670 22 6 0 0.795405 1.124579 -1.022868 23 1 0 1.318456 1.983032 -1.461109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452009 0.000000 3 H 1.067099 2.222884 0.000000 4 H 2.247157 1.075628 2.649892 0.000000 5 O 2.399781 2.399115 3.344851 3.345031 0.000000 6 C 1.502512 2.393828 2.236559 3.371687 1.473820 7 C 2.394601 1.502568 3.356888 2.225447 1.473210 8 O 3.607129 2.489429 4.536556 2.856857 2.378735 9 O 2.489704 3.606548 2.879843 4.553642 2.378687 10 C 1.757931 2.703639 1.743433 3.290406 3.815886 11 C 2.584626 1.711622 3.134423 1.751327 3.769764 12 H 2.435283 3.656476 2.147971 4.275140 4.354040 13 H 2.584595 3.169258 1.828745 3.099975 4.970291 14 H 3.526479 2.337868 4.109072 2.061819 4.286493 15 C 2.442105 2.889037 2.094259 2.975375 4.722654 16 H 3.453494 3.916049 3.075241 3.976784 5.681628 17 C 2.801884 2.448615 2.823814 2.169722 4.700043 18 H 3.835282 3.445642 3.839966 3.115279 5.654744 19 H 3.073583 2.568442 2.933276 1.878661 4.939193 20 C 2.139874 2.607059 2.745461 3.413049 3.313907 21 H 2.911941 3.520944 3.517251 4.423568 3.571540 22 C 2.519122 2.150110 3.298804 2.793208 3.287915 23 H 3.431260 2.890677 4.313314 3.523558 3.527004 6 7 8 9 10 6 C 0.000000 7 C 2.392986 0.000000 8 O 3.572424 1.239112 0.000000 9 O 1.239117 3.572040 4.690981 0.000000 10 C 2.748301 3.809513 4.940858 3.285259 0.000000 11 C 3.708651 2.752889 3.343628 4.827971 2.744510 12 H 3.052280 4.645664 5.832609 3.161934 1.108872 13 H 3.974208 4.619330 5.653688 4.593864 2.079996 14 H 4.534724 3.013587 3.184115 5.715795 3.853334 15 C 3.825996 4.309104 5.308810 4.527717 1.463423 16 H 4.737551 5.297886 6.261697 5.312143 2.075503 17 C 4.232020 3.854417 4.595862 5.208530 2.474718 18 H 5.222377 4.754273 5.367372 6.164160 3.189965 19 H 4.538158 3.987187 4.648911 5.552259 3.188447 20 C 2.672256 3.287107 4.278302 3.339883 1.440652 21 H 2.936729 3.884949 4.831068 3.271188 2.194928 22 C 3.194488 2.715588 3.429437 4.164516 2.405183 23 H 3.785669 2.951444 3.341264 4.714158 3.423853 11 12 13 14 15 11 C 0.000000 12 H 3.853303 0.000000 13 H 3.199351 2.504566 0.000000 14 H 1.108882 4.962078 4.115088 0.000000 15 C 2.486283 2.193590 1.094608 3.478116 0.000000 16 H 3.202508 2.489930 1.779274 4.113925 1.094597 17 C 1.467860 3.468463 2.079401 2.198712 1.459207 18 H 2.078125 4.103321 2.786900 2.493457 2.081048 19 H 2.080856 4.105825 2.139854 2.506531 2.077843 20 C 2.413751 2.189655 3.346243 3.404364 2.503682 21 H 3.432606 2.492021 4.254098 4.338985 3.448634 22 C 1.444629 3.393115 3.755108 2.200252 2.871690 23 H 2.196112 4.326257 4.848707 2.503053 3.946949 16 17 18 19 20 16 H 0.000000 17 C 2.083842 0.000000 18 H 2.150770 1.094614 0.000000 19 H 2.787977 1.094621 1.780209 0.000000 20 C 3.004194 2.869977 3.453525 3.753119 0.000000 21 H 3.782904 3.945599 4.441709 4.846654 1.096699 22 C 3.455765 2.500924 3.001119 3.343917 1.357015 23 H 4.443071 3.446933 3.780720 4.253514 2.150793 21 22 23 21 H 0.000000 22 C 2.152883 0.000000 23 H 2.525945 1.096621 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 -0.037487 0.684777 -0.659113 2 6 0 -0.135301 -0.763879 -0.646570 3 1 0 0.576342 1.222118 -1.346993 4 1 0 0.386263 -1.420809 -1.319912 5 8 0 -2.265631 0.112351 0.024005 6 6 0 -1.363753 1.248972 -0.234560 7 6 0 -1.525149 -1.138491 -0.215640 8 8 0 -2.044854 -2.254163 -0.072184 9 8 0 -1.731896 2.426163 -0.115809 10 6 0 1.346643 1.327487 0.213485 11 6 0 1.175413 -1.411512 0.243515 12 1 0 1.412500 2.434397 0.216655 13 1 0 2.372291 0.947718 -1.555754 14 1 0 1.109951 -2.518176 0.268534 15 6 0 2.399273 0.616196 -0.512906 16 1 0 3.358936 0.909363 -0.075593 17 6 0 2.307475 -0.840019 -0.495704 18 1 0 3.225231 -1.237100 -0.050472 19 1 0 2.238394 -1.187803 -1.531305 20 6 0 0.719625 0.688734 1.342342 21 1 0 0.334148 1.308582 2.160844 22 6 0 0.637244 -0.665693 1.357553 23 1 0 0.181086 -1.212535 2.191496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755413 0.9257266 0.6474428 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.7169240925 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.107D+01 DiagD=T ESCF= 28.340347 Diff= 0.240D+02 RMSDP= 0.188D+00. It= 2 PL= 0.125D+00 DiagD=T ESCF= 3.285185 Diff=-0.251D+02 RMSDP= 0.841D-02. It= 3 PL= 0.515D-01 DiagD=T ESCF= 1.345064 Diff=-0.194D+01 RMSDP= 0.477D-02. It= 4 PL= 0.144D-01 DiagD=F ESCF= 0.892382 Diff=-0.453D+00 RMSDP= 0.797D-03. It= 5 PL= 0.605D-02 DiagD=F ESCF= 1.031469 Diff= 0.139D+00 RMSDP= 0.347D-03. It= 6 PL= 0.370D-02 DiagD=F ESCF= 1.028906 Diff=-0.256D-02 RMSDP= 0.372D-03. It= 7 PL= 0.638D-03 DiagD=F ESCF= 1.026985 Diff=-0.192D-02 RMSDP= 0.400D-04. It= 8 PL= 0.219D-03 DiagD=F ESCF= 1.027857 Diff= 0.872D-03 RMSDP= 0.216D-04. It= 9 PL= 0.124D-03 DiagD=F ESCF= 1.027848 Diff=-0.851D-05 RMSDP= 0.296D-04. It= 10 PL= 0.199D-04 DiagD=F ESCF= 1.027838 Diff=-0.104D-04 RMSDP= 0.280D-05. It= 11 PL= 0.871D-05 DiagD=F ESCF= 1.027843 Diff= 0.525D-05 RMSDP= 0.155D-05. It= 12 PL= 0.455D-05 DiagD=F ESCF= 1.027843 Diff=-0.404D-07 RMSDP= 0.197D-05. 4-point extrapolation. It= 13 PL= 0.180D-05 DiagD=F ESCF= 1.027843 Diff=-0.448D-07 RMSDP= 0.295D-06. It= 14 PL= 0.368D-05 DiagD=F ESCF= 1.027843 Diff=-0.186D-07 RMSDP= 0.169D-06. It= 15 PL= 0.506D-06 DiagD=F ESCF= 1.027843 Diff= 0.360D-07 RMSDP= 0.128D-06. It= 16 PL= 0.263D-06 DiagD=F ESCF= 1.027843 Diff=-0.235D-09 RMSDP= 0.659D-07. Energy= 0.037773278252 NIter= 17. Dipole moment= 2.428387 -0.122365 -0.529476 ********************************************************************** 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 -- -1.61336 -1.45424 -1.42847 -1.35090 -1.24641 Alpha occ. eigenvalues -- -1.23803 -1.17114 -0.96877 -0.90745 -0.88748 Alpha occ. eigenvalues -- -0.81834 -0.80886 -0.69410 -0.66955 -0.66243 Alpha occ. eigenvalues -- -0.63125 -0.62512 -0.60772 -0.58349 -0.57238 Alpha occ. eigenvalues -- -0.56586 -0.54263 -0.54000 -0.53642 -0.52413 Alpha occ. eigenvalues -- -0.49407 -0.46897 -0.46239 -0.45990 -0.45196 Alpha occ. eigenvalues -- -0.42412 -0.42291 -0.37996 -0.34628 Alpha virt. eigenvalues -- 0.00288 0.00830 0.02624 0.04985 0.05689 Alpha virt. eigenvalues -- 0.07224 0.09430 0.09959 0.10679 0.10734 Alpha virt. eigenvalues -- 0.11267 0.12499 0.12728 0.12838 0.13434 Alpha virt. eigenvalues -- 0.14169 0.14285 0.14373 0.15204 0.15425 Alpha virt. eigenvalues -- 0.15477 0.15927 0.17263 0.18439 0.18668 Alpha virt. eigenvalues -- 0.19522 0.22142 0.22547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215673 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826813 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826850 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.648523 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 3.648582 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.264036 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.266043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.039405 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.042122 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852821 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857804 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.156897 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897604 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.156055 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897379 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.911487 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.190415 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848380 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201443 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849789 Mulliken atomic charges: 1 1 C -0.226751 2 C -0.215673 3 H 0.173187 4 H 0.173150 5 O -0.265262 6 C 0.351477 7 C 0.351418 8 O -0.264036 9 O -0.266043 10 C -0.039405 11 C -0.042122 12 H 0.147179 13 H 0.090135 14 H 0.142196 15 C -0.156897 16 H 0.102396 17 C -0.156055 18 H 0.102621 19 H 0.088513 20 C -0.190415 21 H 0.151620 22 C -0.201443 23 H 0.150211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053564 2 C -0.042524 3 H 0.000000 4 H 0.000000 5 O -0.265262 6 C 0.351477 7 C 0.351418 8 O -0.264036 9 O -0.266043 10 C 0.107774 11 C 0.100074 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.035634 16 H 0.000000 17 C 0.035079 18 H 0.000000 19 H 0.000000 20 C -0.038795 21 H 0.000000 22 C -0.051231 23 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007706540 -0.021040892 0.052938604 2 6 0.004098141 -0.001182489 -0.045157333 3 1 0.023182374 -0.070211818 0.009476856 4 1 0.026535446 -0.064153370 -0.011449961 5 8 -0.042776233 -0.012113807 -0.007872072 6 6 0.018426855 0.001921223 -0.015710830 7 6 0.012780094 0.003734576 0.021091119 8 8 -0.012872664 -0.006375668 0.053421307 9 8 0.003661393 0.004013236 -0.054564284 10 6 0.065922777 0.013829484 -0.003792908 11 6 0.066952440 0.010100929 0.021241642 12 1 0.002747419 -0.001010188 -0.000784513 13 1 -0.010680371 -0.024353850 0.008306626 14 1 -0.002307177 0.004113061 -0.000605170 15 6 -0.037392209 0.005475771 0.026521219 16 1 -0.023232899 0.006412287 0.008023867 17 6 -0.024645633 0.009221649 -0.036183717 18 1 -0.019721837 0.008441581 -0.013206818 19 1 -0.006477973 -0.022126324 -0.014488218 20 6 -0.027888726 0.076040874 -0.002671953 21 1 0.003358516 -0.000110091 0.001249419 22 6 -0.030587331 0.079155387 0.004672491 23 1 0.003211057 0.000218439 -0.000455373 ------------------------------------------------------------------- Cartesian Forces: Max 0.079155387 RMS 0.028374027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054298821 RMS 0.015751384 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.06802 0.00730 0.00780 0.01119 0.01469 Eigenvalues --- 0.01867 0.02015 0.02142 0.02536 0.02904 Eigenvalues --- 0.02965 0.03602 0.03820 0.04199 0.04699 Eigenvalues --- 0.04943 0.05067 0.05283 0.05726 0.05909 Eigenvalues --- 0.06350 0.06454 0.00729 0.07513 0.08157 Eigenvalues --- 0.08668 0.08738 0.08828 0.10162 0.10959 Eigenvalues --- 0.12245 0.13026 0.13439 0.14270 0.15997 Eigenvalues --- 0.15999 0.19122 0.20238 0.24941 0.24996 Eigenvalues --- 0.26440 0.29837 0.30515 0.30553 0.31248 Eigenvalues --- 0.32182 0.32227 0.32717 0.32719 0.33706 Eigenvalues --- 0.34050 0.34058 0.34265 0.34284 0.34285 Eigenvalues --- 0.34286 0.34814 0.35056 0.36473 0.38097 Eigenvalues --- 0.48211 0.87371 0.873921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06245 0.01098 0.00322 0.01020 0.00329 R6 R7 R8 R9 R10 1 0.27118 0.26516 -0.03955 -0.03990 -0.01152 R11 R12 R13 R14 R15 1 -0.01152 0.00549 0.04248 0.03044 0.00554 R16 R17 R18 R19 R20 1 0.04221 0.03100 0.01470 0.01469 0.03925 R21 R22 R23 R24 R25 1 0.01470 0.01471 -0.00183 -0.01827 -0.00178 R26 R27 A1 A2 A3 1 -0.12452 -0.09640 -0.04516 -0.02092 -0.03000 A4 A5 A6 A7 A8 1 -0.04638 -0.02079 -0.02797 -0.18239 -0.16040 A9 A10 A11 A12 A13 1 0.01017 0.01576 0.01809 -0.03393 0.01573 A14 A15 A16 A17 A18 1 0.01793 -0.03369 -0.01255 0.04058 0.11312 A19 A20 A21 A22 A23 1 -0.02235 -0.02088 -0.03231 0.02196 0.02157 A24 A25 A26 A27 A28 1 0.09754 -0.02245 -0.02118 -0.03219 0.00743 A29 A30 A31 A32 A33 1 0.00536 -0.02683 -0.00480 0.00909 0.01030 A34 A35 A36 A37 A38 1 -0.02706 0.00603 0.00693 0.01004 0.00943 A39 A40 A41 A42 A43 1 -0.00482 -0.00144 -0.01467 0.01610 -0.01421 A44 A45 A46 A47 A48 1 -0.00167 0.01588 -0.01792 0.19154 -0.00608 A49 A50 A51 A52 A53 1 0.00570 0.17784 -0.02219 -0.01549 0.04110 A54 A55 A56 A57 D1 1 0.12219 0.00543 0.02970 0.11381 -0.00184 D2 D3 D4 D5 D6 1 0.17198 -0.17354 0.00028 -0.09582 0.09323 D7 D8 D9 D10 D11 1 -0.00302 0.00208 -0.17436 -0.16925 0.12883 D12 D13 D14 D15 D16 1 -0.05968 0.00253 -0.00109 0.17060 0.16698 D17 D18 D19 D20 D21 1 0.00089 0.02093 0.02272 -0.00881 -0.03539 D22 D23 D24 D25 D26 1 -0.03680 0.00477 0.00081 -0.00457 -0.00165 D27 D28 D29 D30 D31 1 0.00455 0.00562 0.00513 -0.00457 -0.00350 D32 D33 D34 D35 D36 1 -0.00399 0.15309 0.15416 0.15367 -0.05948 D37 D38 D39 D40 D41 1 -0.05917 -0.00177 -0.00146 -0.16216 -0.16185 D42 D43 D44 D45 D46 1 -0.03522 -0.03569 -0.03461 0.00334 0.00287 D47 D48 D49 D50 D51 1 0.00396 -0.15334 -0.15381 -0.15273 0.08988 D52 D53 D54 D55 D56 1 0.09011 0.00091 0.00114 0.16116 0.16138 D57 D58 D59 D60 D61 1 0.00083 0.00366 -0.00121 0.00236 0.00520 D62 D63 D64 D65 D66 1 0.00032 -0.00259 0.00025 -0.00463 -0.00043 D67 D68 D69 D70 D71 1 -0.00074 0.00000 -0.00031 0.21131 0.03961 D72 D73 D74 D75 D76 1 -0.21392 -0.04010 -0.00077 0.04414 0.04925 D77 D78 D79 D80 D81 1 0.00656 0.01429 0.03699 -0.00994 -0.00220 D82 D83 D84 D85 D86 1 0.02049 -0.04459 -0.03685 -0.01416 -0.02456 D87 D88 D89 D90 D91 1 -0.02819 -0.00569 -0.01260 -0.02617 -0.01443 D92 D93 D94 D95 D96 1 -0.02134 -0.03491 0.03507 0.02816 0.01459 D97 D98 D99 D100 D101 1 -0.00638 -0.00531 -0.00581 -0.04610 -0.04579 D102 D103 D104 D105 D106 1 -0.01228 -0.01275 -0.01167 0.06698 0.06720 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06245 0.06245 0.10740 0.06802 2 R2 0.01098 0.01098 -0.00006 0.00730 3 R3 0.00322 0.00322 0.00399 0.00780 4 R4 0.01020 0.01020 -0.00147 0.01119 5 R5 0.00329 0.00329 -0.00019 0.01469 6 R6 0.27118 0.27118 0.00772 0.01867 7 R7 0.26516 0.26516 -0.00022 0.02015 8 R8 -0.03955 -0.03955 -0.00066 0.02142 9 R9 -0.03990 -0.03990 0.00366 0.02536 10 R10 -0.01152 -0.01152 0.01362 0.02904 11 R11 -0.01152 -0.01152 -0.00393 0.02965 12 R12 0.00549 0.00549 0.00056 0.03602 13 R13 0.04248 0.04248 0.00014 0.03820 14 R14 0.03044 0.03044 -0.00923 0.04199 15 R15 0.00554 0.00554 -0.00086 0.04699 16 R16 0.04221 0.04221 0.00003 0.04943 17 R17 0.03100 0.03100 0.00013 0.05067 18 R18 0.01470 0.01470 -0.00252 0.05283 19 R19 0.01469 0.01469 0.00292 0.05726 20 R20 0.03925 0.03925 0.00508 0.05909 21 R21 0.01470 0.01470 -0.00039 0.06350 22 R22 0.01471 0.01471 -0.00779 0.06454 23 R23 -0.00183 -0.00183 -0.00025 0.00729 24 R24 -0.01827 -0.01827 -0.00045 0.07513 25 R25 -0.00178 -0.00178 -0.00161 0.08157 26 R26 -0.12452 -0.12452 0.01281 0.08668 27 R27 -0.09640 -0.09640 0.00888 0.08738 28 A1 -0.04516 -0.04516 0.01175 0.08828 29 A2 -0.02092 -0.02092 -0.01334 0.10162 30 A3 -0.03000 -0.03000 0.00488 0.10959 31 A4 -0.04638 -0.04638 0.00529 0.12245 32 A5 -0.02079 -0.02079 0.01995 0.13026 33 A6 -0.02797 -0.02797 0.01807 0.13439 34 A7 -0.18239 -0.18239 0.00476 0.14270 35 A8 -0.16040 -0.16040 0.00071 0.15997 36 A9 0.01017 0.01017 0.00007 0.15999 37 A10 0.01576 0.01576 -0.00008 0.19122 38 A11 0.01809 0.01809 0.01181 0.20238 39 A12 -0.03393 -0.03393 0.01628 0.24941 40 A13 0.01573 0.01573 0.00059 0.24996 41 A14 0.01793 0.01793 -0.01562 0.26440 42 A15 -0.03369 -0.03369 -0.00208 0.29837 43 A16 -0.01255 -0.01255 -0.01008 0.30515 44 A17 0.04058 0.04058 0.00480 0.30553 45 A18 0.11312 0.11312 -0.00228 0.31248 46 A19 -0.02235 -0.02235 0.00294 0.32182 47 A20 -0.02088 -0.02088 0.00361 0.32227 48 A21 -0.03231 -0.03231 0.00044 0.32717 49 A22 0.02196 0.02196 -0.00052 0.32719 50 A23 0.02157 0.02157 -0.05603 0.33706 51 A24 0.09754 0.09754 0.00136 0.34050 52 A25 -0.02245 -0.02245 0.00134 0.34058 53 A26 -0.02118 -0.02118 0.01982 0.34265 54 A27 -0.03219 -0.03219 -0.00031 0.34284 55 A28 0.00743 0.00743 0.00082 0.34285 56 A29 0.00536 0.00536 0.00050 0.34286 57 A30 -0.02683 -0.02683 -0.00143 0.34814 58 A31 -0.00480 -0.00480 -0.00062 0.35056 59 A32 0.00909 0.00909 0.01555 0.36473 60 A33 0.01030 0.01030 0.03377 0.38097 61 A34 -0.02706 -0.02706 -0.00374 0.48211 62 A35 0.00603 0.00603 -0.03625 0.87371 63 A36 0.00693 0.00693 -0.00205 0.87392 64 A37 0.01004 0.01004 0.000001000.00000 65 A38 0.00943 0.00943 0.000001000.00000 66 A39 -0.00482 -0.00482 0.000001000.00000 67 A40 -0.00144 -0.00144 0.000001000.00000 68 A41 -0.01467 -0.01467 0.000001000.00000 69 A42 0.01610 0.01610 0.000001000.00000 70 A43 -0.01421 -0.01421 0.000001000.00000 71 A44 -0.00167 -0.00167 0.000001000.00000 72 A45 0.01588 0.01588 0.000001000.00000 73 A46 -0.01792 -0.01792 0.000001000.00000 74 A47 0.19154 0.19154 0.000001000.00000 75 A48 -0.00608 -0.00608 0.000001000.00000 76 A49 0.00570 0.00570 0.000001000.00000 77 A50 0.17784 0.17784 0.000001000.00000 78 A51 -0.02219 -0.02219 0.000001000.00000 79 A52 -0.01549 -0.01549 0.000001000.00000 80 A53 0.04110 0.04110 0.000001000.00000 81 A54 0.12219 0.12219 0.000001000.00000 82 A55 0.00543 0.00543 0.000001000.00000 83 A56 0.02970 0.02970 0.000001000.00000 84 A57 0.11381 0.11381 0.000001000.00000 85 D1 -0.00184 -0.00184 0.000001000.00000 86 D2 0.17198 0.17198 0.000001000.00000 87 D3 -0.17354 -0.17354 0.000001000.00000 88 D4 0.00028 0.00028 0.000001000.00000 89 D5 -0.09582 -0.09582 0.000001000.00000 90 D6 0.09323 0.09323 0.000001000.00000 91 D7 -0.00302 -0.00302 0.000001000.00000 92 D8 0.00208 0.00208 0.000001000.00000 93 D9 -0.17436 -0.17436 0.000001000.00000 94 D10 -0.16925 -0.16925 0.000001000.00000 95 D11 0.12883 0.12883 0.000001000.00000 96 D12 -0.05968 -0.05968 0.000001000.00000 97 D13 0.00253 0.00253 0.000001000.00000 98 D14 -0.00109 -0.00109 0.000001000.00000 99 D15 0.17060 0.17060 0.000001000.00000 100 D16 0.16698 0.16698 0.000001000.00000 101 D17 0.00089 0.00089 0.000001000.00000 102 D18 0.02093 0.02093 0.000001000.00000 103 D19 0.02272 0.02272 0.000001000.00000 104 D20 -0.00881 -0.00881 0.000001000.00000 105 D21 -0.03539 -0.03539 0.000001000.00000 106 D22 -0.03680 -0.03680 0.000001000.00000 107 D23 0.00477 0.00477 0.000001000.00000 108 D24 0.00081 0.00081 0.000001000.00000 109 D25 -0.00457 -0.00457 0.000001000.00000 110 D26 -0.00165 -0.00165 0.000001000.00000 111 D27 0.00455 0.00455 0.000001000.00000 112 D28 0.00562 0.00562 0.000001000.00000 113 D29 0.00513 0.00513 0.000001000.00000 114 D30 -0.00457 -0.00457 0.000001000.00000 115 D31 -0.00350 -0.00350 0.000001000.00000 116 D32 -0.00399 -0.00399 0.000001000.00000 117 D33 0.15309 0.15309 0.000001000.00000 118 D34 0.15416 0.15416 0.000001000.00000 119 D35 0.15367 0.15367 0.000001000.00000 120 D36 -0.05948 -0.05948 0.000001000.00000 121 D37 -0.05917 -0.05917 0.000001000.00000 122 D38 -0.00177 -0.00177 0.000001000.00000 123 D39 -0.00146 -0.00146 0.000001000.00000 124 D40 -0.16216 -0.16216 0.000001000.00000 125 D41 -0.16185 -0.16185 0.000001000.00000 126 D42 -0.03522 -0.03522 0.000001000.00000 127 D43 -0.03569 -0.03569 0.000001000.00000 128 D44 -0.03461 -0.03461 0.000001000.00000 129 D45 0.00334 0.00334 0.000001000.00000 130 D46 0.00287 0.00287 0.000001000.00000 131 D47 0.00396 0.00396 0.000001000.00000 132 D48 -0.15334 -0.15334 0.000001000.00000 133 D49 -0.15381 -0.15381 0.000001000.00000 134 D50 -0.15273 -0.15273 0.000001000.00000 135 D51 0.08988 0.08988 0.000001000.00000 136 D52 0.09011 0.09011 0.000001000.00000 137 D53 0.00091 0.00091 0.000001000.00000 138 D54 0.00114 0.00114 0.000001000.00000 139 D55 0.16116 0.16116 0.000001000.00000 140 D56 0.16138 0.16138 0.000001000.00000 141 D57 0.00083 0.00083 0.000001000.00000 142 D58 0.00366 0.00366 0.000001000.00000 143 D59 -0.00121 -0.00121 0.000001000.00000 144 D60 0.00236 0.00236 0.000001000.00000 145 D61 0.00520 0.00520 0.000001000.00000 146 D62 0.00032 0.00032 0.000001000.00000 147 D63 -0.00259 -0.00259 0.000001000.00000 148 D64 0.00025 0.00025 0.000001000.00000 149 D65 -0.00463 -0.00463 0.000001000.00000 150 D66 -0.00043 -0.00043 0.000001000.00000 151 D67 -0.00074 -0.00074 0.000001000.00000 152 D68 0.00000 0.00000 0.000001000.00000 153 D69 -0.00031 -0.00031 0.000001000.00000 154 D70 0.21131 0.21131 0.000001000.00000 155 D71 0.03961 0.03961 0.000001000.00000 156 D72 -0.21392 -0.21392 0.000001000.00000 157 D73 -0.04010 -0.04010 0.000001000.00000 158 D74 -0.00077 -0.00077 0.000001000.00000 159 D75 0.04414 0.04414 0.000001000.00000 160 D76 0.04925 0.04925 0.000001000.00000 161 D77 0.00656 0.00656 0.000001000.00000 162 D78 0.01429 0.01429 0.000001000.00000 163 D79 0.03699 0.03699 0.000001000.00000 164 D80 -0.00994 -0.00994 0.000001000.00000 165 D81 -0.00220 -0.00220 0.000001000.00000 166 D82 0.02049 0.02049 0.000001000.00000 167 D83 -0.04459 -0.04459 0.000001000.00000 168 D84 -0.03685 -0.03685 0.000001000.00000 169 D85 -0.01416 -0.01416 0.000001000.00000 170 D86 -0.02456 -0.02456 0.000001000.00000 171 D87 -0.02819 -0.02819 0.000001000.00000 172 D88 -0.00569 -0.00569 0.000001000.00000 173 D89 -0.01260 -0.01260 0.000001000.00000 174 D90 -0.02617 -0.02617 0.000001000.00000 175 D91 -0.01443 -0.01443 0.000001000.00000 176 D92 -0.02134 -0.02134 0.000001000.00000 177 D93 -0.03491 -0.03491 0.000001000.00000 178 D94 0.03507 0.03507 0.000001000.00000 179 D95 0.02816 0.02816 0.000001000.00000 180 D96 0.01459 0.01459 0.000001000.00000 181 D97 -0.00638 -0.00638 0.000001000.00000 182 D98 -0.00531 -0.00531 0.000001000.00000 183 D99 -0.00581 -0.00581 0.000001000.00000 184 D100 -0.04610 -0.04610 0.000001000.00000 185 D101 -0.04579 -0.04579 0.000001000.00000 186 D102 -0.01228 -0.01228 0.000001000.00000 187 D103 -0.01275 -0.01275 0.000001000.00000 188 D104 -0.01167 -0.01167 0.000001000.00000 189 D105 0.06698 0.06698 0.000001000.00000 190 D106 0.06720 0.06720 0.000001000.00000 RFO step: Lambda0=1.466710214D-01 Lambda=-3.37132912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.01558019 RMS(Int)= 0.00039423 Iteration 2 RMS(Cart)= 0.00029314 RMS(Int)= 0.00024680 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74390 0.02344 0.00000 -0.01213 -0.01216 2.73174 R2 2.01652 0.01124 0.00000 0.00016 0.00081 2.01733 R3 2.83934 -0.01876 0.00000 -0.00611 -0.00606 2.83328 R4 2.03264 0.00957 0.00000 0.00004 0.00058 2.03322 R5 2.83944 -0.01786 0.00000 -0.00568 -0.00564 2.83380 R6 3.29461 0.04290 0.00000 -0.06334 -0.06337 3.23124 R7 3.30953 0.04015 0.00000 -0.06410 -0.06411 3.24542 R8 2.78512 -0.05308 0.00000 -0.00328 -0.00339 2.78173 R9 2.78396 -0.05321 0.00000 -0.00307 -0.00318 2.78078 R10 2.34159 -0.05237 0.00000 -0.00261 -0.00261 2.33898 R11 2.34158 -0.05296 0.00000 -0.00267 -0.00267 2.33891 R12 2.09546 -0.00109 0.00000 -0.00201 -0.00201 2.09346 R13 2.76547 0.05276 0.00000 0.00128 0.00134 2.76681 R14 2.72244 0.04914 0.00000 0.00248 0.00254 2.72498 R15 2.09548 0.00068 0.00000 -0.00151 -0.00151 2.09397 R16 2.77385 0.05011 0.00000 0.00078 0.00078 2.77463 R17 2.72995 0.04666 0.00000 0.00122 0.00125 2.73121 R18 2.06851 0.02588 0.00000 0.00261 0.00261 2.07112 R19 2.06849 0.02499 0.00000 0.00237 0.00237 2.07086 R20 2.75750 0.05430 0.00000 0.00314 0.00321 2.76071 R21 2.06852 0.02477 0.00000 0.00230 0.00230 2.07082 R22 2.06853 0.02557 0.00000 0.00252 0.00252 2.07106 R23 2.07246 0.00183 0.00000 0.00107 0.00107 2.07353 R24 2.56439 -0.00318 0.00000 0.00419 0.00429 2.56868 R25 2.07231 0.00188 0.00000 0.00107 0.00107 2.07339 R26 3.32201 0.02733 0.00000 0.05802 0.05764 3.37965 R27 3.23450 0.02794 0.00000 0.04803 0.04761 3.28211 A1 2.14923 0.00868 0.00000 0.02137 0.02042 2.16965 A2 1.88886 -0.01483 0.00000 0.00201 0.00194 1.89081 A3 2.09534 0.00188 0.00000 0.01041 0.00947 2.10481 A4 2.17883 0.00899 0.00000 0.02223 0.02120 2.20004 A5 1.88970 -0.01692 0.00000 0.00046 0.00042 1.89012 A6 2.06665 0.00276 0.00000 0.00955 0.00882 2.07547 A7 1.27407 -0.00584 0.00000 0.05728 0.05755 1.33162 A8 1.22007 -0.00365 0.00000 0.05108 0.05117 1.27124 A9 1.89514 0.00780 0.00000 -0.00246 -0.00254 1.89259 A10 1.87563 0.01151 0.00000 -0.00034 -0.00024 1.87539 A11 2.27321 0.01324 0.00000 -0.00107 -0.00112 2.27210 A12 2.13418 -0.02473 0.00000 0.00144 0.00139 2.13557 A13 1.87538 0.01242 0.00000 0.00037 0.00046 1.87584 A14 2.27265 0.01247 0.00000 -0.00149 -0.00154 2.27111 A15 2.13510 -0.02490 0.00000 0.00111 0.00107 2.13617 A16 1.66005 -0.00522 0.00000 -0.00064 -0.00037 1.65967 A17 1.41431 0.00360 0.00000 -0.00882 -0.00852 1.40579 A18 2.07402 0.02125 0.00000 -0.02127 -0.02169 2.05233 A19 2.03073 -0.00209 0.00000 0.00633 0.00633 2.03705 A20 2.05579 -0.00748 0.00000 0.00056 0.00033 2.05612 A21 2.07887 -0.00056 0.00000 0.01004 0.00963 2.08850 A22 1.55904 -0.00048 0.00000 -0.00989 -0.00968 1.54936 A23 1.47064 -0.00072 0.00000 -0.00427 -0.00397 1.46667 A24 2.12151 0.02000 0.00000 -0.01676 -0.01717 2.10435 A25 2.03247 -0.00318 0.00000 0.00515 0.00513 2.03760 A26 2.06672 -0.00889 0.00000 0.00007 -0.00020 2.06652 A27 2.06538 0.00196 0.00000 0.01153 0.01120 2.07658 A28 1.88384 0.00608 0.00000 0.00060 0.00064 1.88447 A29 1.87773 0.00298 0.00000 0.00044 0.00045 1.87818 A30 2.01967 -0.01231 0.00000 0.00269 0.00260 2.02226 A31 1.89771 -0.00551 0.00000 -0.00272 -0.00273 1.89498 A32 1.88802 0.00181 0.00000 -0.00316 -0.00318 1.88484 A33 1.89413 0.00692 0.00000 0.00181 0.00189 1.89602 A34 2.02973 -0.01089 0.00000 0.00319 0.00302 2.03275 A35 1.87606 0.00113 0.00000 -0.00088 -0.00083 1.87523 A36 1.87977 0.00661 0.00000 0.00121 0.00126 1.88102 A37 1.89027 0.00763 0.00000 0.00242 0.00252 1.89279 A38 1.88587 0.00045 0.00000 -0.00387 -0.00386 1.88201 A39 1.89914 -0.00499 0.00000 -0.00243 -0.00245 1.89669 A40 2.07967 -0.00031 0.00000 0.00119 0.00120 2.08087 A41 2.06887 0.00118 0.00000 0.00381 0.00368 2.07255 A42 2.13461 -0.00078 0.00000 -0.00488 -0.00486 2.12975 A43 2.07605 -0.00170 0.00000 0.00151 0.00134 2.07739 A44 2.07597 0.00094 0.00000 0.00223 0.00226 2.07823 A45 2.13115 0.00084 0.00000 -0.00364 -0.00362 2.12753 A46 1.99711 -0.00388 0.00000 -0.00006 -0.00012 1.99699 A47 1.24819 0.00900 0.00000 -0.05737 -0.05684 1.19135 A48 2.00145 0.00828 0.00000 0.00172 0.00169 2.00314 A49 1.90753 0.00309 0.00000 -0.00291 -0.00287 1.90466 A50 1.29026 0.00749 0.00000 -0.05390 -0.05332 1.23694 A51 2.05426 0.00442 0.00000 0.00523 0.00512 2.05939 A52 1.99670 -0.00610 0.00000 -0.00034 -0.00046 1.99624 A53 1.71354 0.00242 0.00000 -0.01089 -0.01103 1.70251 A54 1.45470 0.02443 0.00000 -0.02132 -0.02091 1.43379 A55 1.92212 -0.00184 0.00000 -0.00417 -0.00426 1.91786 A56 1.75319 -0.00121 0.00000 -0.00903 -0.00918 1.74401 A57 1.49112 0.02397 0.00000 -0.01899 -0.01862 1.47250 D1 -0.00698 -0.00112 0.00000 -0.00128 -0.00123 -0.00821 D2 -2.57554 0.00834 0.00000 -0.05950 -0.05988 -2.63542 D3 2.56978 -0.00882 0.00000 0.05854 0.05898 2.62875 D4 0.00121 0.00064 0.00000 0.00032 0.00032 0.00154 D5 -1.87806 0.00069 0.00000 0.03635 0.03731 -1.84075 D6 1.89138 0.01384 0.00000 -0.02827 -0.02819 1.86319 D7 -0.00746 -0.00122 0.00000 0.00178 0.00179 -0.00567 D8 -3.12954 -0.00168 0.00000 -0.00032 -0.00033 -3.12987 D9 2.58984 -0.00580 0.00000 0.06372 0.06364 2.65348 D10 -0.53225 -0.00626 0.00000 0.06162 0.06152 -0.47073 D11 1.79096 0.00739 0.00000 -0.04163 -0.04271 1.74825 D12 -1.97593 -0.00830 0.00000 0.01989 0.01968 -1.95625 D13 0.00549 0.00015 0.00000 -0.00231 -0.00232 0.00317 D14 3.13606 -0.00019 0.00000 -0.00339 -0.00343 3.13264 D15 -2.60564 0.00596 0.00000 -0.06127 -0.06107 -2.66671 D16 0.52494 0.00561 0.00000 -0.06236 -0.06218 0.46276 D17 -2.20065 0.00029 0.00000 -0.00033 -0.00037 -2.20102 D18 2.05942 0.00163 0.00000 -0.00662 -0.00666 2.05276 D19 -0.00675 -0.00218 0.00000 -0.01086 -0.01087 -0.01762 D20 2.21336 0.00116 0.00000 0.00576 0.00593 2.21929 D21 -2.03349 -0.00194 0.00000 0.01239 0.01257 -2.02092 D22 0.05873 0.00468 0.00000 0.01944 0.01942 0.07815 D23 0.01090 0.00144 0.00000 -0.00325 -0.00326 0.00764 D24 3.13488 0.00232 0.00000 -0.00139 -0.00138 3.13350 D25 -0.01016 -0.00103 0.00000 0.00344 0.00345 -0.00671 D26 3.14138 -0.00098 0.00000 0.00444 0.00448 -3.13733 D27 0.55779 -0.00457 0.00000 -0.00699 -0.00658 0.55121 D28 2.60283 -0.00629 0.00000 -0.00964 -0.00922 2.59361 D29 -1.55964 -0.00328 0.00000 -0.00516 -0.00468 -1.56432 D30 -1.03555 -0.00078 0.00000 -0.00100 -0.00097 -1.03652 D31 1.00949 -0.00250 0.00000 -0.00365 -0.00361 1.00588 D32 3.13020 0.00052 0.00000 0.00083 0.00093 3.13113 D33 2.61896 0.02178 0.00000 -0.03510 -0.03523 2.58373 D34 -1.61919 0.02006 0.00000 -0.03775 -0.03787 -1.65706 D35 0.50152 0.02308 0.00000 -0.03327 -0.03333 0.46819 D36 -1.99076 0.00227 0.00000 0.03139 0.03130 -1.95946 D37 1.15976 -0.00946 0.00000 0.01674 0.01656 1.17631 D38 -0.00287 0.00612 0.00000 0.01351 0.01357 0.01069 D39 -3.13554 -0.00561 0.00000 -0.00114 -0.00118 -3.13672 D40 2.61854 -0.01516 0.00000 0.04983 0.04997 2.66851 D41 -0.51413 -0.02689 0.00000 0.03517 0.03522 -0.47891 D42 1.64644 0.00068 0.00000 0.01536 0.01494 1.66138 D43 -2.51558 0.00417 0.00000 0.01999 0.01962 -2.49596 D44 -0.47185 0.00234 0.00000 0.01732 0.01697 -0.45488 D45 -3.12919 0.00020 0.00000 0.00140 0.00131 -3.12788 D46 -1.00802 0.00369 0.00000 0.00603 0.00598 -1.00203 D47 1.03570 0.00185 0.00000 0.00336 0.00333 1.03904 D48 -0.49877 -0.02253 0.00000 0.03461 0.03468 -0.46410 D49 1.62239 -0.01904 0.00000 0.03923 0.03935 1.66175 D50 -2.61707 -0.02088 0.00000 0.03656 0.03670 -2.58037 D51 -1.25633 0.01250 0.00000 -0.02631 -0.02610 -1.28243 D52 1.89216 0.00015 0.00000 -0.04226 -0.04213 1.85002 D53 3.13396 0.00503 0.00000 0.00053 0.00059 3.13456 D54 -0.00073 -0.00732 0.00000 -0.01542 -0.01545 -0.01618 D55 0.51364 0.02644 0.00000 -0.03491 -0.03497 0.47867 D56 -2.62105 0.01410 0.00000 -0.05086 -0.05101 -2.67206 D57 0.00086 -0.00096 0.00000 -0.00171 -0.00169 -0.00083 D58 -2.11276 -0.00092 0.00000 -0.00462 -0.00465 -2.11741 D59 2.11592 0.00061 0.00000 -0.00096 -0.00100 2.11492 D60 -2.11433 -0.00193 0.00000 -0.00190 -0.00184 -2.11617 D61 2.05523 -0.00188 0.00000 -0.00481 -0.00480 2.05044 D62 0.00073 -0.00035 0.00000 -0.00115 -0.00115 -0.00042 D63 2.11277 -0.00018 0.00000 0.00208 0.00213 2.11489 D64 -0.00086 -0.00013 0.00000 -0.00083 -0.00083 -0.00168 D65 -2.05536 0.00140 0.00000 0.00284 0.00282 -2.05254 D66 -0.00351 0.00028 0.00000 -0.00023 -0.00021 -0.00372 D67 3.13096 0.01303 0.00000 0.01627 0.01633 -3.13590 D68 -3.13588 -0.01185 0.00000 -0.01541 -0.01542 3.13188 D69 -0.00142 0.00091 0.00000 0.00110 0.00112 -0.00030 D70 1.44981 0.01273 0.00000 -0.06443 -0.06467 1.38514 D71 -2.25662 0.00503 0.00000 -0.00461 -0.00447 -2.26109 D72 -1.45817 -0.01335 0.00000 0.06254 0.06285 -1.39532 D73 2.25645 -0.00389 0.00000 0.00432 0.00420 2.26065 D74 -0.00138 0.00050 0.00000 -0.00061 -0.00060 -0.00198 D75 -2.26026 0.01018 0.00000 -0.00123 -0.00108 -2.26134 D76 0.90084 0.00973 0.00000 -0.00333 -0.00320 0.89764 D77 -3.12622 0.00917 0.00000 0.00382 0.00389 -3.12233 D78 0.99463 0.01303 0.00000 0.00341 0.00359 0.99822 D79 -1.07462 0.01129 0.00000 -0.00521 -0.00508 -1.07970 D80 1.08404 -0.00395 0.00000 -0.00063 -0.00084 1.08320 D81 -1.07830 -0.00009 0.00000 -0.00105 -0.00114 -1.07943 D82 3.13564 -0.00184 0.00000 -0.00966 -0.00981 3.12583 D83 -0.92853 -0.00793 0.00000 0.00815 0.00806 -0.92048 D84 -3.09087 -0.00406 0.00000 0.00773 0.00776 -3.08311 D85 1.12307 -0.00581 0.00000 -0.00088 -0.00091 1.12216 D86 2.17834 -0.00689 0.00000 -0.00189 -0.00196 2.17638 D87 -0.97426 -0.00724 0.00000 -0.00297 -0.00307 -0.97734 D88 3.13405 -0.00843 0.00000 -0.00178 -0.00189 3.13216 D89 -0.99593 -0.01365 0.00000 -0.00280 -0.00299 -0.99891 D90 1.06357 -0.00768 0.00000 0.00570 0.00554 1.06910 D91 -1.02091 0.00252 0.00000 0.00972 0.00997 -1.01094 D92 1.13230 -0.00269 0.00000 0.00871 0.00887 1.14117 D93 -3.09139 0.00328 0.00000 0.01721 0.01739 -3.07400 D94 0.97010 0.00864 0.00000 -0.00395 -0.00394 0.96616 D95 3.12331 0.00342 0.00000 -0.00496 -0.00503 3.11828 D96 -1.10038 0.00939 0.00000 0.00354 0.00349 -1.09689 D97 1.10211 -0.00758 0.00000 -0.00573 -0.00598 1.09612 D98 -3.13604 -0.00930 0.00000 -0.00838 -0.00862 3.13853 D99 -1.01533 -0.00628 0.00000 -0.00390 -0.00408 -1.01941 D100 -1.99470 0.00103 0.00000 0.02503 0.02493 -1.96977 D101 1.15582 -0.01070 0.00000 0.01038 0.01019 1.16600 D102 1.07954 0.00479 0.00000 0.01003 0.01018 1.08971 D103 -3.08248 0.00828 0.00000 0.01466 0.01485 -3.06763 D104 -1.03876 0.00644 0.00000 0.01199 0.01220 -1.02656 D105 -1.22157 0.01501 0.00000 -0.01463 -0.01440 -1.23598 D106 1.92692 0.00267 0.00000 -0.03058 -0.03044 1.89647 Item Value Threshold Converged? Maximum Force 0.054299 0.000450 NO RMS Force 0.015751 0.000300 NO Maximum Displacement 0.089251 0.001800 NO RMS Displacement 0.015580 0.001200 NO Predicted change in Energy= 1.914687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308746 -1.015272 0.202121 2 6 0 1.525031 -0.890677 -1.221740 3 1 0 0.600410 -1.678262 0.647446 4 1 0 1.014808 -1.444070 -1.990545 5 8 0 3.590694 -0.365321 -0.127828 6 6 0 2.591398 -0.684960 0.904697 7 6 0 2.949835 -0.481089 -1.447406 8 8 0 3.561823 -0.270932 -2.502487 9 8 0 2.860485 -0.674570 2.112785 10 6 0 -0.126494 -0.139275 0.811386 11 6 0 0.273604 0.102658 -1.902730 12 1 0 -0.280680 -0.219399 1.905483 13 1 0 -1.137989 -1.854471 0.202997 14 1 0 0.432951 0.214579 -2.993566 15 6 0 -1.123857 -0.786543 -0.043016 16 1 0 -2.101433 -0.358147 0.205399 17 6 0 -0.909965 -0.657828 -1.482432 18 1 0 -1.787241 -0.169102 -1.921047 19 1 0 -0.824927 -1.667268 -1.900665 20 6 0 0.604854 1.000856 0.316832 21 1 0 0.990775 1.740179 1.029893 22 6 0 0.800220 1.121245 -1.022943 23 1 0 1.353480 1.964637 -1.454699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445574 0.000000 3 H 1.067525 2.229141 0.000000 4 H 2.253453 1.075933 2.680591 0.000000 5 O 2.395535 2.395747 3.356585 3.356873 0.000000 6 C 1.499305 2.387718 2.239836 3.382944 1.472029 7 C 2.387355 1.499584 3.367703 2.228600 1.471525 8 O 3.597958 2.484536 4.546715 2.850547 2.376709 9 O 2.484876 3.598500 2.874467 4.564643 2.376802 10 C 1.788432 2.725022 1.709897 3.294826 3.840665 11 C 2.598401 1.736816 3.127599 1.717400 3.791090 12 H 2.461936 3.672973 2.118315 4.284524 4.375292 13 H 2.586652 3.170244 1.802946 3.100740 4.968646 14 H 3.534398 2.356607 4.107050 2.023790 4.303496 15 C 2.455599 2.901180 2.060339 2.966328 4.734090 16 H 3.472916 3.933389 3.039418 3.963881 5.701876 17 C 2.808588 2.459956 2.803373 2.140352 4.709187 18 H 3.848245 3.461336 3.817801 3.079262 5.672418 19 H 3.065839 2.566385 2.919687 1.855403 4.933125 20 C 2.138549 2.606113 2.699444 3.386696 3.313518 21 H 2.894620 3.503810 3.461848 4.388971 3.540202 22 C 2.514773 2.147720 3.266093 2.750117 3.286009 23 H 3.409826 2.869934 4.272803 3.467148 3.492051 6 7 8 9 10 6 C 0.000000 7 C 2.387976 0.000000 8 O 3.566798 1.237696 0.000000 9 O 1.237737 3.566564 4.685673 0.000000 10 C 2.773701 3.831811 4.960118 3.301852 0.000000 11 C 3.724803 2.776742 3.363282 4.839463 2.754094 12 H 3.076874 4.663322 5.847879 3.180734 1.107810 13 H 3.970953 4.617391 5.649377 4.585548 2.082104 14 H 4.545825 3.034678 3.204172 5.723490 3.862105 15 C 3.835571 4.319789 5.316996 4.531556 1.464135 16 H 4.755890 5.316218 6.277955 5.325305 2.077380 17 C 4.237767 3.864003 4.602944 5.209814 2.478775 18 H 5.236738 4.770908 5.381536 6.174841 3.197681 19 H 4.528384 3.982623 4.642792 5.538546 3.190265 20 C 2.670939 3.287496 4.278980 3.334722 1.441996 21 H 2.908430 3.861212 4.809633 3.240290 2.197358 22 C 3.191628 2.714496 3.428361 4.159619 2.410907 23 H 3.757600 2.920613 3.312463 4.686515 3.428106 11 12 13 14 15 11 C 0.000000 12 H 3.861792 0.000000 13 H 3.202660 2.511354 0.000000 14 H 1.108080 4.969738 4.119081 0.000000 15 C 2.490404 2.197555 1.095989 3.483051 0.000000 16 H 3.208947 2.494931 1.779667 4.121224 1.095850 17 C 1.468272 3.473643 2.079572 2.201827 1.460903 18 H 2.078767 4.112736 2.788111 2.495348 2.085261 19 H 2.083125 4.108442 2.135051 2.513571 2.077474 20 C 2.417218 2.190207 3.347140 3.406834 2.512513 21 H 3.434544 2.494635 4.258744 4.338992 3.465130 22 C 1.445292 3.397256 3.756922 2.200065 2.881316 23 H 2.198598 4.327970 4.851903 2.505632 3.962201 16 17 18 19 20 16 H 0.000000 17 C 2.087625 0.000000 18 H 2.157829 1.095833 0.000000 19 H 2.789044 1.095956 1.780721 0.000000 20 C 3.030395 2.878065 3.478365 3.752393 0.000000 21 H 3.826815 3.959170 4.480042 4.847230 1.097265 22 C 3.480949 2.510172 3.027630 3.344742 1.359286 23 H 4.481927 3.464286 3.825501 4.258530 2.151195 21 22 23 21 H 0.000000 22 C 2.152563 0.000000 23 H 2.520940 1.097188 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 -0.043467 0.679285 -0.658896 2 6 0 -0.144346 -0.762697 -0.644911 3 1 0 0.605763 1.230885 -1.302206 4 1 0 0.405338 -1.442038 -1.272586 5 8 0 -2.270079 0.117434 0.023095 6 6 0 -1.365093 1.248644 -0.238122 7 6 0 -1.532949 -1.133331 -0.216933 8 8 0 -2.053896 -2.247303 -0.077037 9 8 0 -1.726626 2.426709 -0.122152 10 6 0 1.368464 1.330271 0.224935 11 6 0 1.188453 -1.417762 0.255682 12 1 0 1.434533 2.436097 0.230069 13 1 0 2.366596 0.942299 -1.560665 14 1 0 1.118043 -2.523275 0.282632 15 6 0 2.407074 0.612281 -0.516327 16 1 0 3.376111 0.903474 -0.095541 17 6 0 2.309924 -0.845292 -0.499569 18 1 0 3.234338 -1.249563 -0.071933 19 1 0 2.224119 -1.187862 -1.537067 20 6 0 0.715971 0.690186 1.340236 21 1 0 0.300646 1.309383 2.145277 22 6 0 0.629271 -0.666237 1.356316 23 1 0 0.139502 -1.206209 2.176302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2767837 0.9215499 0.6454061 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.4431328491 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= 15.294513 Diff= 0.110D+02 RMSDP= 0.188D+00. It= 2 PL= 0.527D-01 DiagD=T ESCF= 2.444850 Diff=-0.128D+02 RMSDP= 0.513D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 1.572705 Diff=-0.872D+00 RMSDP= 0.240D-02. It= 4 PL= 0.523D-02 DiagD=F ESCF= 1.436944 Diff=-0.136D+00 RMSDP= 0.304D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= 1.476001 Diff= 0.391D-01 RMSDP= 0.125D-03. It= 6 PL= 0.865D-03 DiagD=F ESCF= 1.475613 Diff=-0.387D-03 RMSDP= 0.128D-03. It= 7 PL= 0.896D-04 DiagD=F ESCF= 1.475363 Diff=-0.250D-03 RMSDP= 0.114D-04. It= 8 PL= 0.250D-04 DiagD=F ESCF= 1.475484 Diff= 0.121D-03 RMSDP= 0.614D-05. It= 9 PL= 0.158D-04 DiagD=F ESCF= 1.475484 Diff=-0.663D-06 RMSDP= 0.640D-05. It= 10 PL= 0.583D-05 DiagD=F ESCF= 1.475483 Diff=-0.528D-06 RMSDP= 0.164D-05. It= 11 PL= 0.310D-05 DiagD=F ESCF= 1.475483 Diff= 0.124D-06 RMSDP= 0.108D-05. 3-point extrapolation. It= 12 PL= 0.186D-05 DiagD=F ESCF= 1.475483 Diff=-0.192D-07 RMSDP= 0.186D-05. It= 13 PL= 0.741D-05 DiagD=F ESCF= 1.475483 Diff=-0.251D-07 RMSDP= 0.158D-05. It= 14 PL= 0.279D-05 DiagD=F ESCF= 1.475483 Diff= 0.423D-07 RMSDP= 0.105D-05. It= 15 PL= 0.179D-05 DiagD=F ESCF= 1.475483 Diff=-0.180D-07 RMSDP= 0.200D-05. It= 16 PL= 0.354D-06 DiagD=F ESCF= 1.475483 Diff=-0.402D-07 RMSDP= 0.457D-07. Energy= 0.054224078195 NIter= 17. Dipole moment= 2.499497 -0.130299 -0.516042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011671866 -0.023990622 0.049766362 2 6 0.005962474 -0.003117625 -0.042420444 3 1 0.024237000 -0.071675418 0.010589117 4 1 0.027966233 -0.066146344 -0.012817952 5 8 -0.041410590 -0.012200488 -0.007769777 6 6 0.016957203 0.002059699 -0.016829168 7 6 0.011427072 0.003500864 0.021630153 8 8 -0.010812158 -0.005481608 0.050301412 9 8 0.004825228 0.004114053 -0.050864366 10 6 0.061914593 0.021607860 -0.005032979 11 6 0.064011115 0.016167152 0.023238463 12 1 0.002497532 -0.001099280 -0.000538134 13 1 -0.010791491 -0.023762589 0.008113897 14 1 -0.002594342 0.004257492 -0.000886695 15 6 -0.036638751 0.006768467 0.025477280 16 1 -0.022368272 0.005953611 0.007564122 17 6 -0.024377169 0.010098471 -0.034619404 18 1 -0.019116849 0.007786638 -0.012604655 19 1 -0.006430487 -0.021565650 -0.014152108 20 6 -0.029541294 0.071641038 -0.002067133 21 1 0.002578785 -0.000564988 0.001201425 22 6 -0.032319556 0.075828528 0.003355561 23 1 0.002351856 -0.000179262 -0.000634977 ------------------------------------------------------------------- Cartesian Forces: Max 0.075828528 RMS 0.027782103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052158113 RMS 0.015362041 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.01119 0.00730 0.00815 0.00728 0.01120 Eigenvalues --- 0.01465 0.01930 0.02012 0.02121 0.02500 Eigenvalues --- 0.02867 0.03097 0.03473 0.03799 0.04055 Eigenvalues --- 0.04630 0.04828 0.05059 0.05267 0.05801 Eigenvalues --- 0.06018 0.06346 0.06487 0.07643 0.08229 Eigenvalues --- 0.08588 0.08741 0.08820 0.10360 0.10726 Eigenvalues --- 0.11434 0.12294 0.13365 0.14244 0.15997 Eigenvalues --- 0.15999 0.19177 0.20305 0.24938 0.24996 Eigenvalues --- 0.26199 0.29912 0.30531 0.30549 0.31187 Eigenvalues --- 0.32207 0.32265 0.32717 0.32719 0.33727 Eigenvalues --- 0.34050 0.34059 0.34264 0.34284 0.34285 Eigenvalues --- 0.34286 0.34816 0.35106 0.36485 0.38068 Eigenvalues --- 0.48154 0.87379 0.873921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06323 0.00709 0.00266 0.00710 0.00276 R6 R7 R8 R9 R10 1 0.27252 0.26619 -0.03967 -0.04001 -0.01184 R11 R12 R13 R14 R15 1 -0.01185 0.00546 0.04284 0.03041 0.00554 R16 R17 R18 R19 R20 1 0.04304 0.03119 0.01507 0.01505 0.03976 R21 R22 R23 R24 R25 1 0.01506 0.01508 -0.00180 -0.01936 -0.00175 R26 R27 A1 A2 A3 1 -0.12099 -0.09288 -0.03973 -0.02086 -0.02402 A4 A5 A6 A7 A8 1 -0.03973 -0.02081 -0.02360 -0.18445 -0.16125 A9 A10 A11 A12 A13 1 0.01074 0.01544 0.01860 -0.03411 0.01546 A14 A15 A16 A17 A18 1 0.01839 -0.03389 -0.01437 0.03836 0.11631 A19 A20 A21 A22 A23 1 -0.02207 -0.01960 -0.02833 0.02064 0.01927 A24 A25 A26 A27 A28 1 0.10050 -0.02213 -0.01949 -0.02882 0.00735 A29 A30 A31 A32 A33 1 0.00533 -0.02645 -0.00492 0.00897 0.01031 A34 A35 A36 A37 A38 1 -0.02612 0.00576 0.00674 0.00992 0.00911 A39 A40 A41 A42 A43 1 -0.00483 -0.00192 -0.01361 0.01553 -0.01298 A44 A45 A46 A47 A48 1 -0.00226 0.01524 -0.01743 0.18848 -0.00592 A49 A50 A51 A52 A53 1 0.00574 0.17448 -0.02176 -0.01474 0.04149 A54 A55 A56 A57 D1 1 0.12013 0.00598 0.03013 0.11216 -0.00239 D2 D3 D4 D5 D6 1 0.17316 -0.17523 0.00032 -0.10014 0.09248 D7 D8 D9 D10 D11 1 -0.00295 0.00237 -0.17360 -0.16827 0.13421 D12 D13 D14 D15 D16 1 -0.05793 0.00240 -0.00120 0.16896 0.16537 D17 D18 D19 D20 D21 1 0.00102 0.02070 0.02232 -0.00966 -0.03612 D22 D23 D24 D25 D26 1 -0.03572 0.00456 0.00033 -0.00433 -0.00148 D27 D28 D29 D30 D31 1 0.00165 0.00252 0.00218 -0.00479 -0.00392 D32 D33 D34 D35 D36 1 -0.00425 0.15444 0.15531 0.15498 -0.05815 D37 D38 D39 D40 D41 1 -0.05819 -0.00122 -0.00126 -0.16286 -0.16290 D42 D43 D44 D45 D46 1 -0.03262 -0.03288 -0.03206 0.00376 0.00349 D47 D48 D49 D50 D51 1 0.00431 -0.15457 -0.15483 -0.15401 0.08864 D52 D53 D54 D55 D56 1 0.08839 0.00053 0.00028 0.16225 0.16201 D57 D58 D59 D60 D61 1 0.00072 0.00345 -0.00111 0.00213 0.00486 D62 D63 D64 D65 D66 1 0.00030 -0.00257 0.00017 -0.00439 -0.00063 D67 D68 D69 D70 D71 1 -0.00028 -0.00074 -0.00038 0.21194 0.03910 D72 D73 D74 D75 D76 1 -0.21522 -0.03967 -0.00089 0.04367 0.04899 D77 D78 D79 D80 D81 1 0.00655 0.01335 0.03651 -0.00878 -0.00198 D82 D83 D84 D85 D86 1 0.02119 -0.04419 -0.03739 -0.01422 -0.02461 D87 D88 D89 D90 D91 1 -0.02820 -0.00515 -0.01150 -0.02496 -0.01584 D92 D93 D94 D95 D96 1 -0.02219 -0.03565 0.03537 0.02902 0.01556 D97 D98 D99 D100 D101 1 -0.00502 -0.00415 -0.00448 -0.04485 -0.04489 D102 D103 D104 D105 D106 1 -0.01319 -0.01346 -0.01264 0.06608 0.06584 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06323 0.06323 0.10771 0.01119 2 R2 0.00709 0.00709 0.00009 0.00730 3 R3 0.00266 0.00266 0.00275 0.00815 4 R4 0.00710 0.00710 -0.00047 0.00728 5 R5 0.00276 0.00276 -0.00140 0.01120 6 R6 0.27252 0.27252 -0.00019 0.01465 7 R7 0.26619 0.26619 0.00592 0.01930 8 R8 -0.03967 -0.03967 -0.00046 0.02012 9 R9 -0.04001 -0.04001 -0.00136 0.02121 10 R10 -0.01184 -0.01184 -0.00214 0.02500 11 R11 -0.01185 -0.01185 0.00143 0.02867 12 R12 0.00546 0.00546 -0.01682 0.03097 13 R13 0.04284 0.04284 0.00125 0.03473 14 R14 0.03041 0.03041 0.00019 0.03799 15 R15 0.00554 0.00554 -0.01047 0.04055 16 R16 0.04304 0.04304 -0.00084 0.04630 17 R17 0.03119 0.03119 -0.00179 0.04828 18 R18 0.01507 0.01507 -0.00014 0.05059 19 R19 0.01505 0.01505 -0.00330 0.05267 20 R20 0.03976 0.03976 0.00221 0.05801 21 R21 0.01506 0.01506 0.00362 0.06018 22 R22 0.01508 0.01508 -0.01109 0.06346 23 R23 -0.00180 -0.00180 0.00297 0.06487 24 R24 -0.01936 -0.01936 -0.00205 0.07643 25 R25 -0.00175 -0.00175 0.00486 0.08229 26 R26 -0.12099 -0.12099 0.02706 0.08588 27 R27 -0.09288 -0.09288 0.00335 0.08741 28 A1 -0.03973 -0.03973 0.00423 0.08820 29 A2 -0.02086 -0.02086 -0.01326 0.10360 30 A3 -0.02402 -0.02402 0.01605 0.10726 31 A4 -0.03973 -0.03973 0.01642 0.11434 32 A5 -0.02081 -0.02081 0.00228 0.12294 33 A6 -0.02360 -0.02360 0.00064 0.13365 34 A7 -0.18445 -0.18445 0.00267 0.14244 35 A8 -0.16125 -0.16125 0.00041 0.15997 36 A9 0.01074 0.01074 0.00013 0.15999 37 A10 0.01544 0.01544 0.00006 0.19177 38 A11 0.01860 0.01860 0.01075 0.20305 39 A12 -0.03411 -0.03411 0.01643 0.24938 40 A13 0.01546 0.01546 0.00031 0.24996 41 A14 0.01839 0.01839 -0.01284 0.26199 42 A15 -0.03389 -0.03389 -0.00236 0.29912 43 A16 -0.01437 -0.01437 0.00893 0.30531 44 A17 0.03836 0.03836 0.00784 0.30549 45 A18 0.11631 0.11631 -0.00218 0.31187 46 A19 -0.02207 -0.02207 0.00179 0.32207 47 A20 -0.01960 -0.01960 0.00228 0.32265 48 A21 -0.02833 -0.02833 0.00025 0.32717 49 A22 0.02064 0.02064 -0.00063 0.32719 50 A23 0.01927 0.01927 -0.05086 0.33727 51 A24 0.10050 0.10050 0.00185 0.34050 52 A25 -0.02213 -0.02213 0.00209 0.34059 53 A26 -0.01949 -0.01949 0.01740 0.34264 54 A27 -0.02882 -0.02882 -0.00149 0.34284 55 A28 0.00735 0.00735 -0.00088 0.34285 56 A29 0.00533 0.00533 0.00227 0.34286 57 A30 -0.02645 -0.02645 -0.00106 0.34816 58 A31 -0.00492 -0.00492 -0.00064 0.35106 59 A32 0.00897 0.00897 0.01557 0.36485 60 A33 0.01031 0.01031 0.03430 0.38068 61 A34 -0.02612 -0.02612 -0.00371 0.48154 62 A35 0.00576 0.00576 -0.03361 0.87379 63 A36 0.00674 0.00674 -0.00351 0.87392 64 A37 0.00992 0.00992 0.000001000.00000 65 A38 0.00911 0.00911 0.000001000.00000 66 A39 -0.00483 -0.00483 0.000001000.00000 67 A40 -0.00192 -0.00192 0.000001000.00000 68 A41 -0.01361 -0.01361 0.000001000.00000 69 A42 0.01553 0.01553 0.000001000.00000 70 A43 -0.01298 -0.01298 0.000001000.00000 71 A44 -0.00226 -0.00226 0.000001000.00000 72 A45 0.01524 0.01524 0.000001000.00000 73 A46 -0.01743 -0.01743 0.000001000.00000 74 A47 0.18848 0.18848 0.000001000.00000 75 A48 -0.00592 -0.00592 0.000001000.00000 76 A49 0.00574 0.00574 0.000001000.00000 77 A50 0.17448 0.17448 0.000001000.00000 78 A51 -0.02176 -0.02176 0.000001000.00000 79 A52 -0.01474 -0.01474 0.000001000.00000 80 A53 0.04149 0.04149 0.000001000.00000 81 A54 0.12013 0.12013 0.000001000.00000 82 A55 0.00598 0.00598 0.000001000.00000 83 A56 0.03013 0.03013 0.000001000.00000 84 A57 0.11216 0.11216 0.000001000.00000 85 D1 -0.00239 -0.00239 0.000001000.00000 86 D2 0.17316 0.17316 0.000001000.00000 87 D3 -0.17523 -0.17523 0.000001000.00000 88 D4 0.00032 0.00032 0.000001000.00000 89 D5 -0.10014 -0.10014 0.000001000.00000 90 D6 0.09248 0.09248 0.000001000.00000 91 D7 -0.00295 -0.00295 0.000001000.00000 92 D8 0.00237 0.00237 0.000001000.00000 93 D9 -0.17360 -0.17360 0.000001000.00000 94 D10 -0.16827 -0.16827 0.000001000.00000 95 D11 0.13421 0.13421 0.000001000.00000 96 D12 -0.05793 -0.05793 0.000001000.00000 97 D13 0.00240 0.00240 0.000001000.00000 98 D14 -0.00120 -0.00120 0.000001000.00000 99 D15 0.16896 0.16896 0.000001000.00000 100 D16 0.16537 0.16537 0.000001000.00000 101 D17 0.00102 0.00102 0.000001000.00000 102 D18 0.02070 0.02070 0.000001000.00000 103 D19 0.02232 0.02232 0.000001000.00000 104 D20 -0.00966 -0.00966 0.000001000.00000 105 D21 -0.03612 -0.03612 0.000001000.00000 106 D22 -0.03572 -0.03572 0.000001000.00000 107 D23 0.00456 0.00456 0.000001000.00000 108 D24 0.00033 0.00033 0.000001000.00000 109 D25 -0.00433 -0.00433 0.000001000.00000 110 D26 -0.00148 -0.00148 0.000001000.00000 111 D27 0.00165 0.00165 0.000001000.00000 112 D28 0.00252 0.00252 0.000001000.00000 113 D29 0.00218 0.00218 0.000001000.00000 114 D30 -0.00479 -0.00479 0.000001000.00000 115 D31 -0.00392 -0.00392 0.000001000.00000 116 D32 -0.00425 -0.00425 0.000001000.00000 117 D33 0.15444 0.15444 0.000001000.00000 118 D34 0.15531 0.15531 0.000001000.00000 119 D35 0.15498 0.15498 0.000001000.00000 120 D36 -0.05815 -0.05815 0.000001000.00000 121 D37 -0.05819 -0.05819 0.000001000.00000 122 D38 -0.00122 -0.00122 0.000001000.00000 123 D39 -0.00126 -0.00126 0.000001000.00000 124 D40 -0.16286 -0.16286 0.000001000.00000 125 D41 -0.16290 -0.16290 0.000001000.00000 126 D42 -0.03262 -0.03262 0.000001000.00000 127 D43 -0.03288 -0.03288 0.000001000.00000 128 D44 -0.03206 -0.03206 0.000001000.00000 129 D45 0.00376 0.00376 0.000001000.00000 130 D46 0.00349 0.00349 0.000001000.00000 131 D47 0.00431 0.00431 0.000001000.00000 132 D48 -0.15457 -0.15457 0.000001000.00000 133 D49 -0.15483 -0.15483 0.000001000.00000 134 D50 -0.15401 -0.15401 0.000001000.00000 135 D51 0.08864 0.08864 0.000001000.00000 136 D52 0.08839 0.08839 0.000001000.00000 137 D53 0.00053 0.00053 0.000001000.00000 138 D54 0.00028 0.00028 0.000001000.00000 139 D55 0.16225 0.16225 0.000001000.00000 140 D56 0.16201 0.16201 0.000001000.00000 141 D57 0.00072 0.00072 0.000001000.00000 142 D58 0.00345 0.00345 0.000001000.00000 143 D59 -0.00111 -0.00111 0.000001000.00000 144 D60 0.00213 0.00213 0.000001000.00000 145 D61 0.00486 0.00486 0.000001000.00000 146 D62 0.00030 0.00030 0.000001000.00000 147 D63 -0.00257 -0.00257 0.000001000.00000 148 D64 0.00017 0.00017 0.000001000.00000 149 D65 -0.00439 -0.00439 0.000001000.00000 150 D66 -0.00063 -0.00063 0.000001000.00000 151 D67 -0.00028 -0.00028 0.000001000.00000 152 D68 -0.00074 -0.00074 0.000001000.00000 153 D69 -0.00038 -0.00038 0.000001000.00000 154 D70 0.21194 0.21194 0.000001000.00000 155 D71 0.03910 0.03910 0.000001000.00000 156 D72 -0.21522 -0.21522 0.000001000.00000 157 D73 -0.03967 -0.03967 0.000001000.00000 158 D74 -0.00089 -0.00089 0.000001000.00000 159 D75 0.04367 0.04367 0.000001000.00000 160 D76 0.04899 0.04899 0.000001000.00000 161 D77 0.00655 0.00655 0.000001000.00000 162 D78 0.01335 0.01335 0.000001000.00000 163 D79 0.03651 0.03651 0.000001000.00000 164 D80 -0.00878 -0.00878 0.000001000.00000 165 D81 -0.00198 -0.00198 0.000001000.00000 166 D82 0.02119 0.02119 0.000001000.00000 167 D83 -0.04419 -0.04419 0.000001000.00000 168 D84 -0.03739 -0.03739 0.000001000.00000 169 D85 -0.01422 -0.01422 0.000001000.00000 170 D86 -0.02461 -0.02461 0.000001000.00000 171 D87 -0.02820 -0.02820 0.000001000.00000 172 D88 -0.00515 -0.00515 0.000001000.00000 173 D89 -0.01150 -0.01150 0.000001000.00000 174 D90 -0.02496 -0.02496 0.000001000.00000 175 D91 -0.01584 -0.01584 0.000001000.00000 176 D92 -0.02219 -0.02219 0.000001000.00000 177 D93 -0.03565 -0.03565 0.000001000.00000 178 D94 0.03537 0.03537 0.000001000.00000 179 D95 0.02902 0.02902 0.000001000.00000 180 D96 0.01556 0.01556 0.000001000.00000 181 D97 -0.00502 -0.00502 0.000001000.00000 182 D98 -0.00415 -0.00415 0.000001000.00000 183 D99 -0.00448 -0.00448 0.000001000.00000 184 D100 -0.04485 -0.04485 0.000001000.00000 185 D101 -0.04489 -0.04489 0.000001000.00000 186 D102 -0.01319 -0.01319 0.000001000.00000 187 D103 -0.01346 -0.01346 0.000001000.00000 188 D104 -0.01264 -0.01264 0.000001000.00000 189 D105 0.06608 0.06608 0.000001000.00000 190 D106 0.06584 0.06584 0.000001000.00000 RFO step: Lambda0=1.134478650D-01 Lambda=-3.49554984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.01471712 RMS(Int)= 0.00041600 Iteration 2 RMS(Cart)= 0.00029716 RMS(Int)= 0.00026844 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73174 0.02270 0.00000 -0.01206 -0.01203 2.71971 R2 2.01733 0.01026 0.00000 0.00114 0.00184 2.01917 R3 2.83328 -0.01764 0.00000 -0.00696 -0.00692 2.82636 R4 2.03322 0.00886 0.00000 0.00079 0.00137 2.03459 R5 2.83380 -0.01648 0.00000 -0.00621 -0.00618 2.82763 R6 3.23124 0.04572 0.00000 -0.05145 -0.05136 3.17988 R7 3.24542 0.04285 0.00000 -0.05313 -0.05304 3.19238 R8 2.78173 -0.05144 0.00000 -0.00695 -0.00704 2.77469 R9 2.78078 -0.05169 0.00000 -0.00681 -0.00691 2.77387 R10 2.33898 -0.04856 0.00000 -0.00330 -0.00330 2.33569 R11 2.33891 -0.04916 0.00000 -0.00339 -0.00339 2.33552 R12 2.09346 -0.00080 0.00000 -0.00206 -0.00206 2.09139 R13 2.76681 0.05061 0.00000 0.00393 0.00399 2.77081 R14 2.72498 0.04262 0.00000 0.00164 0.00166 2.72664 R15 2.09397 0.00093 0.00000 -0.00142 -0.00142 2.09255 R16 2.77463 0.04838 0.00000 0.00334 0.00333 2.77797 R17 2.73121 0.04103 0.00000 0.00058 0.00058 2.73179 R18 2.07112 0.02511 0.00000 0.00419 0.00419 2.07531 R19 2.07086 0.02400 0.00000 0.00368 0.00368 2.07454 R20 2.76071 0.05216 0.00000 0.00634 0.00640 2.76711 R21 2.07082 0.02382 0.00000 0.00363 0.00363 2.07446 R22 2.07106 0.02476 0.00000 0.00404 0.00404 2.07510 R23 2.07353 0.00131 0.00000 0.00092 0.00092 2.07445 R24 2.56868 -0.00333 0.00000 0.00447 0.00449 2.57317 R25 2.07339 0.00130 0.00000 0.00087 0.00087 2.07426 R26 3.37965 0.03088 0.00000 0.07299 0.07250 3.45214 R27 3.28211 0.03088 0.00000 0.06089 0.06038 3.34249 A1 2.16965 0.00873 0.00000 0.02192 0.02076 2.19041 A2 1.89081 -0.01437 0.00000 0.00103 0.00095 1.89176 A3 2.10481 0.00223 0.00000 0.00850 0.00761 2.11242 A4 2.20004 0.00949 0.00000 0.02246 0.02129 2.22133 A5 1.89012 -0.01639 0.00000 -0.00083 -0.00086 1.88926 A6 2.07547 0.00266 0.00000 0.00780 0.00713 2.08259 A7 1.33162 -0.00543 0.00000 0.06110 0.06136 1.39298 A8 1.27124 -0.00342 0.00000 0.05385 0.05395 1.32519 A9 1.89259 0.00792 0.00000 -0.00277 -0.00283 1.88977 A10 1.87539 0.01101 0.00000 0.00090 0.00100 1.87639 A11 2.27210 0.01366 0.00000 0.00020 0.00015 2.27225 A12 2.13557 -0.02466 0.00000 -0.00107 -0.00111 2.13445 A13 1.87584 0.01182 0.00000 0.00167 0.00175 1.87758 A14 2.27111 0.01295 0.00000 -0.00029 -0.00033 2.27079 A15 2.13617 -0.02477 0.00000 -0.00140 -0.00144 2.13474 A16 1.65967 -0.00520 0.00000 -0.00065 -0.00035 1.65933 A17 1.40579 0.00416 0.00000 -0.00481 -0.00457 1.40122 A18 2.05233 0.02090 0.00000 -0.01927 -0.01974 2.03259 A19 2.03705 -0.00206 0.00000 0.00574 0.00577 2.04283 A20 2.05612 -0.00717 0.00000 -0.00106 -0.00127 2.05485 A21 2.08850 -0.00030 0.00000 0.00828 0.00803 2.09653 A22 1.54936 -0.00046 0.00000 -0.00953 -0.00927 1.54009 A23 1.46667 -0.00015 0.00000 -0.00087 -0.00068 1.46599 A24 2.10435 0.01984 0.00000 -0.01408 -0.01453 2.08982 A25 2.03760 -0.00300 0.00000 0.00433 0.00436 2.04196 A26 2.06652 -0.00832 0.00000 -0.00177 -0.00200 2.06453 A27 2.07658 0.00170 0.00000 0.00991 0.00973 2.08631 A28 1.88447 0.00634 0.00000 0.00247 0.00251 1.88699 A29 1.87818 0.00277 0.00000 0.00035 0.00036 1.87855 A30 2.02226 -0.01219 0.00000 0.00109 0.00100 2.02326 A31 1.89498 -0.00550 0.00000 -0.00404 -0.00405 1.89093 A32 1.88484 0.00175 0.00000 -0.00289 -0.00296 1.88188 A33 1.89602 0.00683 0.00000 0.00261 0.00272 1.89874 A34 2.03275 -0.01068 0.00000 0.00161 0.00145 2.03420 A35 1.87523 0.00112 0.00000 -0.00090 -0.00085 1.87438 A36 1.88102 0.00666 0.00000 0.00294 0.00298 1.88400 A37 1.89279 0.00729 0.00000 0.00309 0.00322 1.89600 A38 1.88201 0.00052 0.00000 -0.00358 -0.00361 1.87840 A39 1.89669 -0.00494 0.00000 -0.00357 -0.00360 1.89309 A40 2.08087 -0.00113 0.00000 0.00082 0.00081 2.08168 A41 2.07255 0.00182 0.00000 0.00369 0.00359 2.07614 A42 2.12975 -0.00075 0.00000 -0.00459 -0.00460 2.12515 A43 2.07739 -0.00105 0.00000 0.00079 0.00066 2.07805 A44 2.07823 0.00021 0.00000 0.00225 0.00225 2.08047 A45 2.12753 0.00074 0.00000 -0.00319 -0.00320 2.12434 A46 1.99699 -0.00455 0.00000 -0.00301 -0.00300 1.99399 A47 1.19135 0.00925 0.00000 -0.05673 -0.05618 1.13517 A48 2.00314 0.00832 0.00000 0.00280 0.00274 2.00588 A49 1.90466 0.00238 0.00000 -0.00404 -0.00396 1.90069 A50 1.23694 0.00790 0.00000 -0.05273 -0.05213 1.18481 A51 2.05939 0.00439 0.00000 0.00557 0.00543 2.06482 A52 1.99624 -0.00638 0.00000 -0.00210 -0.00219 1.99404 A53 1.70251 0.00255 0.00000 -0.00965 -0.00987 1.69264 A54 1.43379 0.02474 0.00000 -0.01480 -0.01441 1.41938 A55 1.91786 -0.00219 0.00000 -0.00530 -0.00537 1.91249 A56 1.74401 -0.00104 0.00000 -0.00805 -0.00829 1.73572 A57 1.47250 0.02447 0.00000 -0.01211 -0.01176 1.46074 D1 -0.00821 -0.00134 0.00000 -0.00240 -0.00237 -0.01058 D2 -2.63542 0.00774 0.00000 -0.06278 -0.06327 -2.69870 D3 2.62875 -0.00842 0.00000 0.06109 0.06161 2.69036 D4 0.00154 0.00066 0.00000 0.00070 0.00071 0.00224 D5 -1.84075 0.00203 0.00000 0.04255 0.04363 -1.79712 D6 1.86319 0.01394 0.00000 -0.02693 -0.02676 1.83643 D7 -0.00567 -0.00143 0.00000 0.00029 0.00031 -0.00535 D8 -3.12987 -0.00186 0.00000 -0.00189 -0.00187 -3.13174 D9 2.65348 -0.00571 0.00000 0.06569 0.06551 2.71899 D10 -0.47073 -0.00614 0.00000 0.06351 0.06333 -0.40740 D11 1.74825 0.00624 0.00000 -0.04577 -0.04694 1.70131 D12 -1.95625 -0.00825 0.00000 0.01876 0.01849 -1.93776 D13 0.00317 0.00033 0.00000 -0.00144 -0.00147 0.00170 D14 3.13264 0.00007 0.00000 -0.00265 -0.00271 3.12993 D15 -2.66671 0.00575 0.00000 -0.06209 -0.06183 -2.72853 D16 0.46276 0.00549 0.00000 -0.06330 -0.06307 0.39969 D17 -2.20102 0.00026 0.00000 -0.00097 -0.00106 -2.20208 D18 2.05276 0.00154 0.00000 -0.00680 -0.00690 2.04586 D19 -0.01762 -0.00221 0.00000 -0.01191 -0.01198 -0.02960 D20 2.21929 0.00118 0.00000 0.00707 0.00729 2.22658 D21 -2.02092 -0.00178 0.00000 0.01273 0.01296 -2.00796 D22 0.07815 0.00458 0.00000 0.02075 0.02079 0.09894 D23 0.00764 0.00172 0.00000 -0.00121 -0.00125 0.00639 D24 3.13350 0.00253 0.00000 0.00078 0.00074 3.13424 D25 -0.00671 -0.00129 0.00000 0.00163 0.00167 -0.00504 D26 -3.13733 -0.00135 0.00000 0.00272 0.00279 -3.13454 D27 0.55121 -0.00425 0.00000 -0.00508 -0.00465 0.54656 D28 2.59361 -0.00594 0.00000 -0.00835 -0.00790 2.58571 D29 -1.56432 -0.00316 0.00000 -0.00395 -0.00340 -1.56772 D30 -1.03652 -0.00078 0.00000 -0.00104 -0.00102 -1.03754 D31 1.00588 -0.00248 0.00000 -0.00430 -0.00427 1.00161 D32 3.13113 0.00030 0.00000 0.00010 0.00023 3.13136 D33 2.58373 0.02216 0.00000 -0.02920 -0.02931 2.55441 D34 -1.65706 0.02046 0.00000 -0.03246 -0.03257 -1.68962 D35 0.46819 0.02324 0.00000 -0.02806 -0.02807 0.44012 D36 -1.95946 0.00233 0.00000 0.03246 0.03235 -1.92711 D37 1.17631 -0.00883 0.00000 0.01660 0.01636 1.19268 D38 0.01069 0.00607 0.00000 0.01545 0.01550 0.02620 D39 -3.13672 -0.00508 0.00000 -0.00042 -0.00048 -3.13721 D40 2.66851 -0.01571 0.00000 0.04577 0.04590 2.71441 D41 -0.47891 -0.02687 0.00000 0.02991 0.02992 -0.44899 D42 1.66138 0.00074 0.00000 0.01459 0.01409 1.67547 D43 -2.49596 0.00390 0.00000 0.01902 0.01862 -2.47734 D44 -0.45488 0.00213 0.00000 0.01589 0.01551 -0.43938 D45 -3.12788 0.00057 0.00000 0.00276 0.00262 -3.12526 D46 -1.00203 0.00373 0.00000 0.00719 0.00714 -0.99489 D47 1.03904 0.00195 0.00000 0.00406 0.00403 1.04307 D48 -0.46410 -0.02264 0.00000 0.02930 0.02932 -0.43478 D49 1.66175 -0.01948 0.00000 0.03374 0.03385 1.69559 D50 -2.58037 -0.02126 0.00000 0.03060 0.03073 -2.54963 D51 -1.28243 0.01207 0.00000 -0.02498 -0.02469 -1.30712 D52 1.85002 0.00018 0.00000 -0.04294 -0.04277 1.80725 D53 3.13456 0.00444 0.00000 0.00004 0.00013 3.13468 D54 -0.01618 -0.00745 0.00000 -0.01791 -0.01795 -0.03413 D55 0.47867 0.02652 0.00000 -0.02868 -0.02870 0.44997 D56 -2.67206 0.01463 0.00000 -0.04663 -0.04678 -2.71884 D57 -0.00083 -0.00086 0.00000 -0.00183 -0.00181 -0.00264 D58 -2.11741 -0.00066 0.00000 -0.00419 -0.00424 -2.12165 D59 2.11492 0.00100 0.00000 0.00032 0.00026 2.11517 D60 -2.11617 -0.00223 0.00000 -0.00357 -0.00349 -2.11966 D61 2.05044 -0.00203 0.00000 -0.00594 -0.00592 2.04452 D62 -0.00042 -0.00037 0.00000 -0.00142 -0.00142 -0.00185 D63 2.11489 -0.00037 0.00000 0.00139 0.00146 2.11636 D64 -0.00168 -0.00016 0.00000 -0.00097 -0.00096 -0.00265 D65 -2.05254 0.00149 0.00000 0.00355 0.00353 -2.04901 D66 -0.00372 0.00010 0.00000 -0.00094 -0.00092 -0.00464 D67 -3.13590 0.01234 0.00000 0.01752 0.01760 -3.11829 D68 3.13188 -0.01139 0.00000 -0.01725 -0.01730 3.11458 D69 -0.00030 0.00085 0.00000 0.00121 0.00122 0.00092 D70 1.38514 0.01230 0.00000 -0.06641 -0.06675 1.31839 D71 -2.26109 0.00522 0.00000 -0.00293 -0.00277 -2.26386 D72 -1.39532 -0.01312 0.00000 0.06336 0.06374 -1.33159 D73 2.26065 -0.00404 0.00000 0.00298 0.00283 2.26348 D74 -0.00198 0.00053 0.00000 -0.00065 -0.00065 -0.00262 D75 -2.26134 0.01053 0.00000 0.00126 0.00138 -2.25996 D76 0.89764 0.01010 0.00000 -0.00092 -0.00080 0.89684 D77 -3.12233 0.00921 0.00000 0.00518 0.00527 -3.11706 D78 0.99822 0.01302 0.00000 0.00544 0.00563 1.00385 D79 -1.07970 0.01168 0.00000 -0.00264 -0.00251 -1.08221 D80 1.08320 -0.00422 0.00000 -0.00302 -0.00326 1.07994 D81 -1.07943 -0.00042 0.00000 -0.00276 -0.00291 -1.08234 D82 3.12583 -0.00175 0.00000 -0.01084 -0.01104 3.11479 D83 -0.92048 -0.00785 0.00000 0.00644 0.00637 -0.91411 D84 -3.08311 -0.00404 0.00000 0.00670 0.00672 -3.07638 D85 1.12216 -0.00538 0.00000 -0.00138 -0.00141 1.12075 D86 2.17638 -0.00736 0.00000 -0.00341 -0.00348 2.17290 D87 -0.97734 -0.00762 0.00000 -0.00462 -0.00472 -0.98206 D88 3.13216 -0.00855 0.00000 -0.00297 -0.00308 3.12907 D89 -0.99891 -0.01356 0.00000 -0.00475 -0.00492 -1.00383 D90 1.06910 -0.00825 0.00000 0.00368 0.00355 1.07266 D91 -1.01094 0.00270 0.00000 0.01194 0.01217 -0.99877 D92 1.14117 -0.00231 0.00000 0.01015 0.01033 1.15151 D93 -3.07400 0.00300 0.00000 0.01858 0.01881 -3.05519 D94 0.96616 0.00848 0.00000 -0.00263 -0.00264 0.96352 D95 3.11828 0.00347 0.00000 -0.00442 -0.00448 3.11380 D96 -1.09689 0.00878 0.00000 0.00402 0.00399 -1.09290 D97 1.09612 -0.00779 0.00000 -0.00742 -0.00767 1.08845 D98 3.13853 -0.00948 0.00000 -0.01068 -0.01092 3.12760 D99 -1.01941 -0.00670 0.00000 -0.00629 -0.00642 -1.02583 D100 -1.96977 0.00113 0.00000 0.02554 0.02543 -1.94434 D101 1.16600 -0.01003 0.00000 0.00967 0.00944 1.17544 D102 1.08971 0.00534 0.00000 0.01252 0.01263 1.10234 D103 -3.06763 0.00850 0.00000 0.01695 0.01716 -3.05047 D104 -1.02656 0.00672 0.00000 0.01382 0.01404 -1.01251 D105 -1.23598 0.01440 0.00000 -0.01268 -0.01243 -1.24841 D106 1.89647 0.00251 0.00000 -0.03063 -0.03051 1.86596 Item Value Threshold Converged? Maximum Force 0.052158 0.000450 NO RMS Force 0.015362 0.000300 NO Maximum Displacement 0.086017 0.001800 NO RMS Displacement 0.014726 0.001200 NO Predicted change in Energy= 1.108293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323412 -1.020146 0.198025 2 6 0 1.538270 -0.894913 -1.219533 3 1 0 0.583480 -1.636140 0.661425 4 1 0 1.004003 -1.398551 -2.006999 5 8 0 3.600543 -0.369966 -0.127894 6 6 0 2.602379 -0.690889 0.900014 7 6 0 2.960205 -0.486425 -1.443585 8 8 0 3.572228 -0.278149 -2.496914 9 8 0 2.870022 -0.679914 2.106630 10 6 0 -0.145879 -0.127587 0.815847 11 6 0 0.257752 0.113667 -1.906252 12 1 0 -0.297350 -0.203625 1.909509 13 1 0 -1.132489 -1.862752 0.204989 14 1 0 0.419640 0.228157 -2.995685 15 6 0 -1.131982 -0.792593 -0.041620 16 1 0 -2.119108 -0.380663 0.205484 17 6 0 -0.915398 -0.665171 -1.484188 18 1 0 -1.800305 -0.194038 -1.931448 19 1 0 -0.815049 -1.678131 -1.896077 20 6 0 0.601662 1.001852 0.318418 21 1 0 1.013729 1.728490 1.030637 22 6 0 0.798440 1.122725 -1.023517 23 1 0 1.378326 1.951731 -1.449332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439207 0.000000 3 H 1.068498 2.235854 0.000000 4 H 2.259943 1.076660 2.711784 0.000000 5 O 2.390457 2.391697 3.365841 3.366162 0.000000 6 C 1.495645 2.380426 2.241958 3.392096 1.468304 7 C 2.378830 1.496315 3.376645 2.230725 1.467869 8 O 3.587538 2.479735 4.555421 2.844486 2.370968 9 O 2.480027 3.589310 2.869017 4.573883 2.371249 10 C 1.826796 2.750985 1.682719 3.302429 3.871056 11 C 2.617086 1.768769 3.124241 1.689332 3.817159 12 H 2.494545 3.693005 2.094200 4.296557 4.401391 13 H 2.596436 3.177882 1.790038 3.110140 4.974014 14 H 3.546102 2.380616 4.108150 1.991271 4.324363 15 C 2.477533 2.920308 2.036824 2.965187 4.752142 16 H 3.501419 3.958730 3.014645 3.960428 5.729368 17 C 2.822785 2.478571 2.791607 2.120207 4.724447 18 H 3.869717 3.484843 3.805927 3.052982 5.696746 19 H 3.064510 2.570847 2.915212 1.843751 4.933074 20 C 2.150324 2.615387 2.660260 3.366212 3.327817 21 H 2.888624 3.495805 3.412062 4.359554 3.526658 22 C 2.521836 2.157923 3.239841 2.714097 3.298795 23 H 3.398360 2.860379 4.237911 3.416943 3.474869 6 7 8 9 10 6 C 0.000000 7 C 2.379559 0.000000 8 O 3.556695 1.235902 0.000000 9 O 1.235992 3.556627 4.674090 0.000000 10 C 2.806656 3.857662 4.982106 3.326687 0.000000 11 C 3.744290 2.806674 3.389418 4.853549 2.762416 12 H 3.108848 4.683468 5.864789 3.209042 1.106717 13 H 3.975621 4.621928 5.652045 4.586441 2.087425 14 H 4.559107 3.061716 3.231707 5.732589 3.869643 15 C 3.852593 4.336501 5.331296 4.543535 1.466247 16 H 4.782368 5.341351 6.301172 5.347459 2.080918 17 C 4.249686 3.879935 4.616730 5.217623 2.484213 18 H 5.258104 4.794367 5.402864 6.193069 3.207673 19 H 4.524553 3.984652 4.644261 5.531532 3.194762 20 C 2.684491 3.298841 4.288212 3.342379 1.442874 21 H 2.897287 3.849207 4.797513 3.225523 2.199056 22 C 3.200525 2.727461 3.439076 4.163986 2.416253 23 H 3.741813 2.906368 3.298939 4.668573 3.431879 11 12 13 14 15 11 C 0.000000 12 H 3.868958 0.000000 13 H 3.208791 2.521021 0.000000 14 H 1.107330 4.976086 4.126175 0.000000 15 C 2.495901 2.202362 1.098206 3.489408 0.000000 16 H 3.217647 2.500769 1.780450 4.130785 1.097799 17 C 1.470037 3.480257 2.081982 2.205671 1.464291 18 H 2.081085 4.124550 2.791943 2.497800 2.091979 19 H 2.088432 4.113959 2.132916 2.523397 2.079335 20 C 2.419980 2.189284 3.350538 3.408081 2.520949 21 H 3.435763 2.494877 4.264383 4.337650 3.479895 22 C 1.445600 3.400383 3.761753 2.198450 2.891210 23 H 2.200668 4.328424 4.857082 2.506191 3.976760 16 17 18 19 20 16 H 0.000000 17 C 2.094004 0.000000 18 H 2.168627 1.097756 0.000000 19 H 2.792946 1.098094 1.781716 0.000000 20 C 3.053963 2.886144 3.501642 3.754114 0.000000 21 H 3.865756 3.971837 4.515401 4.849242 1.097751 22 C 3.504669 2.519132 3.051504 3.348059 1.361662 23 H 4.517801 3.480023 3.865288 4.264548 2.151840 21 22 23 21 H 0.000000 22 C 2.152406 0.000000 23 H 2.516547 1.097651 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 -0.055948 0.674350 -0.662210 2 6 0 -0.157881 -0.761155 -0.646344 3 1 0 0.624827 1.241505 -1.259343 4 1 0 0.416996 -1.462113 -1.227180 5 8 0 -2.277820 0.120310 0.023798 6 6 0 -1.372451 1.245549 -0.240894 7 6 0 -1.543661 -1.127724 -0.217159 8 8 0 -2.066205 -2.239012 -0.077727 9 8 0 -1.730571 2.422778 -0.124465 10 6 0 1.392087 1.333595 0.235438 11 6 0 1.205299 -1.422324 0.266419 12 1 0 1.457196 2.438361 0.244108 13 1 0 2.361674 0.940608 -1.570885 14 1 0 1.130818 -2.526732 0.296698 15 6 0 2.416961 0.611283 -0.524681 16 1 0 3.396088 0.902030 -0.122265 17 6 0 2.315287 -0.849385 -0.508614 18 1 0 3.247425 -1.261388 -0.100644 19 1 0 2.211572 -1.186901 -1.548391 20 6 0 0.724085 0.691625 1.341573 21 1 0 0.284422 1.309860 2.135007 22 6 0 0.634266 -0.666963 1.358715 23 1 0 0.117488 -1.200946 2.166577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781231 0.9128295 0.6420038 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.7465110046 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= 15.584586 Diff= 0.112D+02 RMSDP= 0.188D+00. It= 2 PL= 0.528D-01 DiagD=T ESCF= 2.744471 Diff=-0.128D+02 RMSDP= 0.514D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= 1.871721 Diff=-0.873D+00 RMSDP= 0.241D-02. It= 4 PL= 0.521D-02 DiagD=F ESCF= 1.735407 Diff=-0.136D+00 RMSDP= 0.314D-03. It= 5 PL= 0.162D-02 DiagD=F ESCF= 1.774482 Diff= 0.391D-01 RMSDP= 0.137D-03. It= 6 PL= 0.856D-03 DiagD=F ESCF= 1.774048 Diff=-0.433D-03 RMSDP= 0.149D-03. It= 7 PL= 0.902D-04 DiagD=F ESCF= 1.773735 Diff=-0.313D-03 RMSDP= 0.194D-04. It= 8 PL= 0.336D-04 DiagD=F ESCF= 1.773879 Diff= 0.144D-03 RMSDP= 0.125D-04. It= 9 PL= 0.248D-04 DiagD=F ESCF= 1.773876 Diff=-0.254D-05 RMSDP= 0.161D-04. It= 10 PL= 0.766D-05 DiagD=F ESCF= 1.773873 Diff=-0.300D-05 RMSDP= 0.355D-05. 4-point extrapolation. It= 11 PL= 0.546D-05 DiagD=F ESCF= 1.773874 Diff= 0.958D-06 RMSDP= 0.246D-05. It= 12 PL= 0.536D-05 DiagD=F ESCF= 1.773874 Diff= 0.849D-08 RMSDP= 0.196D-04. It= 13 PL= 0.915D-05 DiagD=F ESCF= 1.773871 Diff=-0.308D-05 RMSDP= 0.462D-05. It= 14 PL= 0.693D-05 DiagD=F ESCF= 1.773874 Diff= 0.320D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 15 PL= 0.482D-05 DiagD=F ESCF= 1.773874 Diff=-0.164D-06 RMSDP= 0.712D-05. It= 16 PL= 0.198D-04 DiagD=F ESCF= 1.773874 Diff=-0.100D-06 RMSDP= 0.401D-05. It= 17 PL= 0.615D-05 DiagD=F ESCF= 1.773874 Diff= 0.186D-06 RMSDP= 0.278D-05. It= 18 PL= 0.435D-05 DiagD=F ESCF= 1.773874 Diff=-0.123D-06 RMSDP= 0.630D-05. It= 19 PL= 0.442D-06 DiagD=F ESCF= 1.773874 Diff=-0.374D-06 RMSDP= 0.458D-07. It= 20 PL= 0.285D-06 DiagD=F ESCF= 1.773874 Diff= 0.259D-06 RMSDP= 0.290D-07. Energy= 0.065189945486 NIter= 21. Dipole moment= 2.584789 -0.137221 -0.496293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015676127 -0.025938551 0.043774064 2 6 0.007586315 -0.004738612 -0.037199256 3 1 0.024552761 -0.071243424 0.011499246 4 1 0.028634554 -0.066556324 -0.013944388 5 8 -0.039143840 -0.011868158 -0.007499786 6 6 0.014927725 0.002419764 -0.017453926 7 6 0.009798257 0.003464331 0.021611294 8 8 -0.008512500 -0.004568777 0.046057857 9 8 0.005850532 0.004046749 -0.046058203 10 6 0.055716814 0.029497650 -0.006398739 11 6 0.058823943 0.022525096 0.024995129 12 1 0.002244655 -0.001390341 -0.000259610 13 1 -0.010450904 -0.022345221 0.007793386 14 1 -0.002776380 0.004116194 -0.001131047 15 6 -0.034165227 0.007791188 0.023779349 16 1 -0.020863375 0.005440853 0.006907832 17 6 -0.022835407 0.010631722 -0.031995477 18 1 -0.017952709 0.007009030 -0.011651484 19 1 -0.006076493 -0.020254519 -0.013464374 20 6 -0.030869373 0.064150398 -0.000897445 21 1 0.001798159 -0.000860616 0.001162293 22 6 -0.033456527 0.069097102 0.001182662 23 1 0.001492894 -0.000425533 -0.000809376 ------------------------------------------------------------------- Cartesian Forces: Max 0.071243424 RMS 0.026419178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049121522 RMS 0.014534265 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00459 0.00728 0.00730 0.00818 0.01117 Eigenvalues --- 0.01462 0.01942 0.02008 0.02101 0.02469 Eigenvalues --- 0.02782 0.03182 0.03335 0.03790 0.03927 Eigenvalues --- 0.04577 0.04772 0.05051 0.05262 0.05837 Eigenvalues --- 0.06070 0.06331 0.06621 0.07746 0.08365 Eigenvalues --- 0.08739 0.08767 0.08847 0.10515 0.10682 Eigenvalues --- 0.11393 0.12332 0.13474 0.14243 0.15991 Eigenvalues --- 0.15994 0.19231 0.20395 0.24920 0.24997 Eigenvalues --- 0.26202 0.30011 0.30532 0.30621 0.31153 Eigenvalues --- 0.32230 0.32300 0.32717 0.32719 0.33763 Eigenvalues --- 0.34050 0.34059 0.34269 0.34284 0.34285 Eigenvalues --- 0.34286 0.34816 0.35155 0.36495 0.38111 Eigenvalues --- 0.48154 0.87385 0.873921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06451 0.00322 0.00144 0.00408 0.00169 R6 R7 R8 R9 R10 1 0.27589 0.26892 -0.04182 -0.04213 -0.01287 R11 R12 R13 R14 R15 1 -0.01289 0.00537 0.04487 0.03156 0.00555 R16 R17 R18 R19 R20 1 0.04548 0.03239 0.01635 0.01626 0.04211 R21 R22 R23 R24 R25 1 0.01625 0.01633 -0.00172 -0.02037 -0.00167 R26 R27 A1 A2 A3 1 -0.11263 -0.08510 -0.03248 -0.02133 -0.01817 A4 A5 A6 A7 A8 1 -0.03135 -0.02161 -0.01947 -0.18550 -0.16111 A9 A10 A11 A12 A13 1 0.01125 0.01573 0.01964 -0.03543 0.01592 A14 A15 A16 A17 A18 1 0.01931 -0.03528 -0.01675 0.03696 0.12103 A19 A20 A21 A22 A23 1 -0.02199 -0.01913 -0.02499 0.01879 0.01777 A24 A25 A26 A27 A28 1 0.10498 -0.02221 -0.01877 -0.02590 0.00776 A29 A30 A31 A32 A33 1 0.00554 -0.02679 -0.00563 0.00896 0.01081 A34 A35 A36 A37 A38 1 -0.02583 0.00556 0.00711 0.01034 0.00879 A39 A40 A41 A42 A43 1 -0.00539 -0.00232 -0.01268 0.01495 -0.01227 A44 A45 A46 A47 A48 1 -0.00258 0.01478 -0.01801 0.18488 -0.00552 A49 A50 A51 A52 A53 1 0.00542 0.17056 -0.02124 -0.01469 0.04237 A54 A55 A56 A57 D1 1 0.12005 0.00617 0.03084 0.11251 -0.00318 D2 D3 D4 D5 D6 1 0.17279 -0.17556 0.00042 -0.10286 0.09097 D7 D8 D9 D10 D11 1 -0.00295 0.00243 -0.17040 -0.16503 0.13855 D12 D13 D14 D15 D16 1 -0.05547 0.00221 -0.00161 0.16537 0.16155 D17 D18 D19 D20 D21 1 0.00113 0.02048 0.02135 -0.01012 -0.03664 D22 D23 D24 D25 D26 1 -0.03351 0.00442 0.00010 -0.00411 -0.00112 D27 D28 D29 D30 D31 1 -0.00190 -0.00154 -0.00138 -0.00529 -0.00493 D32 D33 D34 D35 D36 1 -0.00477 0.15704 0.15739 0.15756 -0.05489 D37 D38 D39 D40 D41 1 -0.05699 0.00093 -0.00118 -0.16322 -0.16533 D42 D43 D44 D45 D46 1 -0.02913 -0.02885 -0.02860 0.00474 0.00503 D47 D48 D49 D50 D51 1 0.00527 -0.15693 -0.15664 -0.15640 0.08708 D52 D53 D54 D55 D56 1 0.08442 0.00025 -0.00241 0.16490 0.16223 D57 D58 D59 D60 D61 1 0.00038 0.00295 -0.00095 0.00146 0.00403 D62 D63 D64 D65 D66 1 0.00013 -0.00259 -0.00002 -0.00392 -0.00095 D67 D68 D69 D70 D71 1 0.00208 -0.00335 -0.00032 0.21161 0.03923 D72 D73 D74 D75 D76 1 -0.21585 -0.03987 -0.00105 0.04470 0.05007 D77 D78 D79 D80 D81 1 0.00718 0.01339 0.03668 -0.00806 -0.00185 D82 D83 D84 D85 D86 1 0.02144 -0.04443 -0.03823 -0.01494 -0.02567 D87 D88 D89 D90 D91 1 -0.02949 -0.00502 -0.01133 -0.02414 -0.01640 D92 D93 D94 D95 D96 1 -0.02271 -0.03552 0.03647 0.03016 0.01735 D97 D98 D99 D100 D101 1 -0.00458 -0.00423 -0.00406 -0.04216 -0.04426 D102 D103 D104 D105 D106 1 -0.01306 -0.01277 -0.01253 0.06575 0.06308 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.06451 0.10645 0.00459 2 R2 0.00322 0.00322 -0.00051 0.00728 3 R3 0.00144 0.00144 0.00010 0.00730 4 R4 0.00408 0.00408 0.00223 0.00818 5 R5 0.00169 0.00169 -0.00117 0.01117 6 R6 0.27589 0.27589 -0.00024 0.01462 7 R7 0.26892 0.26892 0.00445 0.01942 8 R8 -0.04182 -0.04182 -0.00065 0.02008 9 R9 -0.04213 -0.04213 0.00153 0.02101 10 R10 -0.01287 -0.01287 -0.00316 0.02469 11 R11 -0.01289 -0.01289 0.00066 0.02782 12 R12 0.00537 0.00537 -0.01600 0.03182 13 R13 0.04487 0.04487 0.00387 0.03335 14 R14 0.03156 0.03156 0.00026 0.03790 15 R15 0.00555 0.00555 -0.00906 0.03927 16 R16 0.04548 0.04548 -0.00054 0.04577 17 R17 0.03239 0.03239 -0.00238 0.04772 18 R18 0.01635 0.01635 -0.00018 0.05051 19 R19 0.01626 0.01626 -0.00319 0.05262 20 R20 0.04211 0.04211 0.00158 0.05837 21 R21 0.01625 0.01625 -0.00118 0.06070 22 R22 0.01633 0.01633 -0.01204 0.06331 23 R23 -0.00172 -0.00172 0.00250 0.06621 24 R24 -0.02037 -0.02037 0.00299 0.07746 25 R25 -0.00167 -0.00167 0.00365 0.08365 26 R26 -0.11263 -0.11263 0.02271 0.08739 27 R27 -0.08510 -0.08510 0.01548 0.08767 28 A1 -0.03248 -0.03248 0.00965 0.08847 29 A2 -0.02133 -0.02133 0.00841 0.10515 30 A3 -0.01817 -0.01817 0.01972 0.10682 31 A4 -0.03135 -0.03135 0.01389 0.11393 32 A5 -0.02161 -0.02161 0.00252 0.12332 33 A6 -0.01947 -0.01947 0.00035 0.13474 34 A7 -0.18550 -0.18550 0.00206 0.14243 35 A8 -0.16111 -0.16111 0.00005 0.15991 36 A9 0.01125 0.01125 0.00007 0.15994 37 A10 0.01573 0.01573 0.00011 0.19231 38 A11 0.01964 0.01964 0.00992 0.20395 39 A12 -0.03543 -0.03543 0.01602 0.24920 40 A13 0.01592 0.01592 0.00010 0.24997 41 A14 0.01931 0.01931 -0.01091 0.26202 42 A15 -0.03528 -0.03528 -0.00221 0.30011 43 A16 -0.01675 -0.01675 0.00038 0.30532 44 A17 0.03696 0.03696 -0.01240 0.30621 45 A18 0.12103 0.12103 0.00204 0.31153 46 A19 -0.02199 -0.02199 0.00116 0.32230 47 A20 -0.01913 -0.01913 0.00175 0.32300 48 A21 -0.02499 -0.02499 0.00041 0.32717 49 A22 0.01879 0.01879 -0.00050 0.32719 50 A23 0.01777 0.01777 -0.04564 0.33763 51 A24 0.10498 0.10498 0.00156 0.34050 52 A25 -0.02221 -0.02221 0.00187 0.34059 53 A26 -0.01877 -0.01877 0.01647 0.34269 54 A27 -0.02590 -0.02590 -0.00153 0.34284 55 A28 0.00776 0.00776 -0.00060 0.34285 56 A29 0.00554 0.00554 0.00225 0.34286 57 A30 -0.02679 -0.02679 -0.00102 0.34816 58 A31 -0.00563 -0.00563 -0.00019 0.35155 59 A32 0.00896 0.00896 0.01446 0.36495 60 A33 0.01081 0.01081 0.03089 0.38111 61 A34 -0.02583 -0.02583 -0.00282 0.48154 62 A35 0.00556 0.00556 -0.02972 0.87385 63 A36 0.00711 0.00711 -0.00613 0.87392 64 A37 0.01034 0.01034 0.000001000.00000 65 A38 0.00879 0.00879 0.000001000.00000 66 A39 -0.00539 -0.00539 0.000001000.00000 67 A40 -0.00232 -0.00232 0.000001000.00000 68 A41 -0.01268 -0.01268 0.000001000.00000 69 A42 0.01495 0.01495 0.000001000.00000 70 A43 -0.01227 -0.01227 0.000001000.00000 71 A44 -0.00258 -0.00258 0.000001000.00000 72 A45 0.01478 0.01478 0.000001000.00000 73 A46 -0.01801 -0.01801 0.000001000.00000 74 A47 0.18488 0.18488 0.000001000.00000 75 A48 -0.00552 -0.00552 0.000001000.00000 76 A49 0.00542 0.00542 0.000001000.00000 77 A50 0.17056 0.17056 0.000001000.00000 78 A51 -0.02124 -0.02124 0.000001000.00000 79 A52 -0.01469 -0.01469 0.000001000.00000 80 A53 0.04237 0.04237 0.000001000.00000 81 A54 0.12005 0.12005 0.000001000.00000 82 A55 0.00617 0.00617 0.000001000.00000 83 A56 0.03084 0.03084 0.000001000.00000 84 A57 0.11251 0.11251 0.000001000.00000 85 D1 -0.00318 -0.00318 0.000001000.00000 86 D2 0.17279 0.17279 0.000001000.00000 87 D3 -0.17556 -0.17556 0.000001000.00000 88 D4 0.00042 0.00042 0.000001000.00000 89 D5 -0.10286 -0.10286 0.000001000.00000 90 D6 0.09097 0.09097 0.000001000.00000 91 D7 -0.00295 -0.00295 0.000001000.00000 92 D8 0.00243 0.00243 0.000001000.00000 93 D9 -0.17040 -0.17040 0.000001000.00000 94 D10 -0.16503 -0.16503 0.000001000.00000 95 D11 0.13855 0.13855 0.000001000.00000 96 D12 -0.05547 -0.05547 0.000001000.00000 97 D13 0.00221 0.00221 0.000001000.00000 98 D14 -0.00161 -0.00161 0.000001000.00000 99 D15 0.16537 0.16537 0.000001000.00000 100 D16 0.16155 0.16155 0.000001000.00000 101 D17 0.00113 0.00113 0.000001000.00000 102 D18 0.02048 0.02048 0.000001000.00000 103 D19 0.02135 0.02135 0.000001000.00000 104 D20 -0.01012 -0.01012 0.000001000.00000 105 D21 -0.03664 -0.03664 0.000001000.00000 106 D22 -0.03351 -0.03351 0.000001000.00000 107 D23 0.00442 0.00442 0.000001000.00000 108 D24 0.00010 0.00010 0.000001000.00000 109 D25 -0.00411 -0.00411 0.000001000.00000 110 D26 -0.00112 -0.00112 0.000001000.00000 111 D27 -0.00190 -0.00190 0.000001000.00000 112 D28 -0.00154 -0.00154 0.000001000.00000 113 D29 -0.00138 -0.00138 0.000001000.00000 114 D30 -0.00529 -0.00529 0.000001000.00000 115 D31 -0.00493 -0.00493 0.000001000.00000 116 D32 -0.00477 -0.00477 0.000001000.00000 117 D33 0.15704 0.15704 0.000001000.00000 118 D34 0.15739 0.15739 0.000001000.00000 119 D35 0.15756 0.15756 0.000001000.00000 120 D36 -0.05489 -0.05489 0.000001000.00000 121 D37 -0.05699 -0.05699 0.000001000.00000 122 D38 0.00093 0.00093 0.000001000.00000 123 D39 -0.00118 -0.00118 0.000001000.00000 124 D40 -0.16322 -0.16322 0.000001000.00000 125 D41 -0.16533 -0.16533 0.000001000.00000 126 D42 -0.02913 -0.02913 0.000001000.00000 127 D43 -0.02885 -0.02885 0.000001000.00000 128 D44 -0.02860 -0.02860 0.000001000.00000 129 D45 0.00474 0.00474 0.000001000.00000 130 D46 0.00503 0.00503 0.000001000.00000 131 D47 0.00527 0.00527 0.000001000.00000 132 D48 -0.15693 -0.15693 0.000001000.00000 133 D49 -0.15664 -0.15664 0.000001000.00000 134 D50 -0.15640 -0.15640 0.000001000.00000 135 D51 0.08708 0.08708 0.000001000.00000 136 D52 0.08442 0.08442 0.000001000.00000 137 D53 0.00025 0.00025 0.000001000.00000 138 D54 -0.00241 -0.00241 0.000001000.00000 139 D55 0.16490 0.16490 0.000001000.00000 140 D56 0.16223 0.16223 0.000001000.00000 141 D57 0.00038 0.00038 0.000001000.00000 142 D58 0.00295 0.00295 0.000001000.00000 143 D59 -0.00095 -0.00095 0.000001000.00000 144 D60 0.00146 0.00146 0.000001000.00000 145 D61 0.00403 0.00403 0.000001000.00000 146 D62 0.00013 0.00013 0.000001000.00000 147 D63 -0.00259 -0.00259 0.000001000.00000 148 D64 -0.00002 -0.00002 0.000001000.00000 149 D65 -0.00392 -0.00392 0.000001000.00000 150 D66 -0.00095 -0.00095 0.000001000.00000 151 D67 0.00208 0.00208 0.000001000.00000 152 D68 -0.00335 -0.00335 0.000001000.00000 153 D69 -0.00032 -0.00032 0.000001000.00000 154 D70 0.21161 0.21161 0.000001000.00000 155 D71 0.03923 0.03923 0.000001000.00000 156 D72 -0.21585 -0.21585 0.000001000.00000 157 D73 -0.03987 -0.03987 0.000001000.00000 158 D74 -0.00105 -0.00105 0.000001000.00000 159 D75 0.04470 0.04470 0.000001000.00000 160 D76 0.05007 0.05007 0.000001000.00000 161 D77 0.00718 0.00718 0.000001000.00000 162 D78 0.01339 0.01339 0.000001000.00000 163 D79 0.03668 0.03668 0.000001000.00000 164 D80 -0.00806 -0.00806 0.000001000.00000 165 D81 -0.00185 -0.00185 0.000001000.00000 166 D82 0.02144 0.02144 0.000001000.00000 167 D83 -0.04443 -0.04443 0.000001000.00000 168 D84 -0.03823 -0.03823 0.000001000.00000 169 D85 -0.01494 -0.01494 0.000001000.00000 170 D86 -0.02567 -0.02567 0.000001000.00000 171 D87 -0.02949 -0.02949 0.000001000.00000 172 D88 -0.00502 -0.00502 0.000001000.00000 173 D89 -0.01133 -0.01133 0.000001000.00000 174 D90 -0.02414 -0.02414 0.000001000.00000 175 D91 -0.01640 -0.01640 0.000001000.00000 176 D92 -0.02271 -0.02271 0.000001000.00000 177 D93 -0.03552 -0.03552 0.000001000.00000 178 D94 0.03647 0.03647 0.000001000.00000 179 D95 0.03016 0.03016 0.000001000.00000 180 D96 0.01735 0.01735 0.000001000.00000 181 D97 -0.00458 -0.00458 0.000001000.00000 182 D98 -0.00423 -0.00423 0.000001000.00000 183 D99 -0.00406 -0.00406 0.000001000.00000 184 D100 -0.04216 -0.04216 0.000001000.00000 185 D101 -0.04426 -0.04426 0.000001000.00000 186 D102 -0.01306 -0.01306 0.000001000.00000 187 D103 -0.01277 -0.01277 0.000001000.00000 188 D104 -0.01253 -0.01253 0.000001000.00000 189 D105 0.06575 0.06575 0.000001000.00000 190 D106 0.06308 0.06308 0.000001000.00000 RFO step: Lambda0=1.087667526D-01 Lambda=-3.23962727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.01442507 RMS(Int)= 0.00040904 Iteration 2 RMS(Cart)= 0.00028717 RMS(Int)= 0.00026830 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71971 0.02031 0.00000 -0.01341 -0.01338 2.70632 R2 2.01917 0.00938 0.00000 0.00218 0.00290 2.02207 R3 2.82636 -0.01613 0.00000 -0.00623 -0.00619 2.82017 R4 2.03459 0.00821 0.00000 0.00159 0.00218 2.03677 R5 2.82763 -0.01467 0.00000 -0.00534 -0.00531 2.82231 R6 3.17988 0.04735 0.00000 -0.04905 -0.04890 3.13098 R7 3.19238 0.04447 0.00000 -0.05064 -0.05051 3.14186 R8 2.77469 -0.04871 0.00000 -0.00594 -0.00603 2.76867 R9 2.77387 -0.04912 0.00000 -0.00591 -0.00600 2.76787 R10 2.33569 -0.04366 0.00000 -0.00240 -0.00240 2.33329 R11 2.33552 -0.04424 0.00000 -0.00249 -0.00249 2.33303 R12 2.09139 -0.00047 0.00000 -0.00192 -0.00192 2.08947 R13 2.77081 0.04628 0.00000 0.00181 0.00187 2.77267 R14 2.72664 0.03419 0.00000 -0.00205 -0.00204 2.72460 R15 2.09255 0.00113 0.00000 -0.00134 -0.00134 2.09121 R16 2.77797 0.04459 0.00000 0.00128 0.00128 2.77924 R17 2.73179 0.03344 0.00000 -0.00276 -0.00276 2.72903 R18 2.07531 0.02353 0.00000 0.00343 0.00343 2.07874 R19 2.07454 0.02236 0.00000 0.00294 0.00294 2.07748 R20 2.76711 0.04842 0.00000 0.00458 0.00463 2.77174 R21 2.07446 0.02223 0.00000 0.00291 0.00291 2.07736 R22 2.07510 0.02318 0.00000 0.00329 0.00329 2.07839 R23 2.07445 0.00086 0.00000 0.00075 0.00075 2.07520 R24 2.57317 -0.00305 0.00000 0.00485 0.00487 2.57804 R25 2.07426 0.00078 0.00000 0.00067 0.00067 2.07493 R26 3.45214 0.03335 0.00000 0.07528 0.07474 3.52688 R27 3.34249 0.03274 0.00000 0.06229 0.06175 3.40424 A1 2.19041 0.00836 0.00000 0.01949 0.01826 2.20867 A2 1.89176 -0.01347 0.00000 0.00134 0.00126 1.89302 A3 2.11242 0.00257 0.00000 0.00659 0.00574 2.11816 A4 2.22133 0.00954 0.00000 0.01990 0.01867 2.24000 A5 1.88926 -0.01536 0.00000 -0.00032 -0.00035 1.88891 A6 2.08259 0.00251 0.00000 0.00621 0.00559 2.08818 A7 1.39298 -0.00509 0.00000 0.06253 0.06281 1.45580 A8 1.32519 -0.00331 0.00000 0.05441 0.05451 1.37970 A9 1.88977 0.00772 0.00000 -0.00290 -0.00295 1.88681 A10 1.87639 0.01022 0.00000 0.00063 0.00072 1.87711 A11 2.27225 0.01390 0.00000 0.00030 0.00026 2.27250 A12 2.13445 -0.02412 0.00000 -0.00091 -0.00096 2.13349 A13 1.87758 0.01088 0.00000 0.00125 0.00131 1.87890 A14 2.27079 0.01328 0.00000 -0.00010 -0.00013 2.27065 A15 2.13474 -0.02415 0.00000 -0.00116 -0.00119 2.13355 A16 1.65933 -0.00503 0.00000 0.00022 0.00053 1.65985 A17 1.40122 0.00444 0.00000 -0.00380 -0.00358 1.39764 A18 2.03259 0.01984 0.00000 -0.02199 -0.02246 2.01012 A19 2.04283 -0.00196 0.00000 0.00579 0.00582 2.04865 A20 2.05485 -0.00658 0.00000 -0.00072 -0.00094 2.05392 A21 2.09653 -0.00012 0.00000 0.00746 0.00720 2.10373 A22 1.54009 -0.00043 0.00000 -0.00873 -0.00846 1.53163 A23 1.46599 0.00031 0.00000 0.00019 0.00035 1.46634 A24 2.08982 0.01898 0.00000 -0.01640 -0.01683 2.07299 A25 2.04196 -0.00274 0.00000 0.00451 0.00453 2.04649 A26 2.06453 -0.00745 0.00000 -0.00144 -0.00168 2.06285 A27 2.08631 0.00132 0.00000 0.00888 0.00870 2.09501 A28 1.88699 0.00622 0.00000 0.00238 0.00243 1.88941 A29 1.87855 0.00249 0.00000 -0.00004 -0.00003 1.87852 A30 2.02326 -0.01163 0.00000 0.00147 0.00138 2.02464 A31 1.89093 -0.00528 0.00000 -0.00368 -0.00369 1.88724 A32 1.88188 0.00173 0.00000 -0.00271 -0.00277 1.87911 A33 1.89874 0.00649 0.00000 0.00217 0.00229 1.90103 A34 2.03420 -0.01015 0.00000 0.00179 0.00162 2.03582 A35 1.87438 0.00110 0.00000 -0.00097 -0.00092 1.87347 A36 1.88400 0.00636 0.00000 0.00275 0.00280 1.88680 A37 1.89600 0.00673 0.00000 0.00248 0.00261 1.89861 A38 1.87840 0.00067 0.00000 -0.00320 -0.00323 1.87516 A39 1.89309 -0.00472 0.00000 -0.00325 -0.00327 1.88982 A40 2.08168 -0.00180 0.00000 0.00042 0.00043 2.08211 A41 2.07614 0.00233 0.00000 0.00373 0.00362 2.07976 A42 2.12515 -0.00073 0.00000 -0.00441 -0.00441 2.12074 A43 2.07805 -0.00038 0.00000 0.00111 0.00097 2.07902 A44 2.08047 -0.00047 0.00000 0.00174 0.00175 2.08222 A45 2.12434 0.00059 0.00000 -0.00325 -0.00324 2.12110 A46 1.99399 -0.00494 0.00000 -0.00315 -0.00314 1.99085 A47 1.13517 0.00927 0.00000 -0.05585 -0.05533 1.07984 A48 2.00588 0.00791 0.00000 0.00237 0.00229 2.00816 A49 1.90069 0.00169 0.00000 -0.00432 -0.00425 1.89644 A50 1.18481 0.00813 0.00000 -0.05133 -0.05077 1.13403 A51 2.06482 0.00405 0.00000 0.00509 0.00494 2.06976 A52 1.99404 -0.00639 0.00000 -0.00216 -0.00224 1.99180 A53 1.69264 0.00254 0.00000 -0.01013 -0.01035 1.68229 A54 1.41938 0.02404 0.00000 -0.01512 -0.01475 1.40463 A55 1.91249 -0.00240 0.00000 -0.00547 -0.00554 1.90695 A56 1.73572 -0.00087 0.00000 -0.00828 -0.00851 1.72721 A57 1.46074 0.02397 0.00000 -0.01227 -0.01193 1.44881 D1 -0.01058 -0.00155 0.00000 -0.00258 -0.00256 -0.01314 D2 -2.69870 0.00682 0.00000 -0.06420 -0.06469 -2.76339 D3 2.69036 -0.00773 0.00000 0.06242 0.06293 2.75329 D4 0.00224 0.00064 0.00000 0.00080 0.00080 0.00305 D5 -1.79712 0.00310 0.00000 0.04500 0.04601 -1.75111 D6 1.83643 0.01335 0.00000 -0.02699 -0.02675 1.80968 D7 -0.00535 -0.00157 0.00000 -0.00032 -0.00030 -0.00565 D8 -3.13174 -0.00197 0.00000 -0.00232 -0.00230 -3.13404 D9 2.71899 -0.00542 0.00000 0.06518 0.06499 2.78398 D10 -0.40740 -0.00582 0.00000 0.06318 0.06299 -0.34441 D11 1.70131 0.00504 0.00000 -0.04843 -0.04952 1.65179 D12 -1.93776 -0.00780 0.00000 0.01829 0.01797 -1.91978 D13 0.00170 0.00048 0.00000 -0.00098 -0.00101 0.00069 D14 3.12993 0.00028 0.00000 -0.00201 -0.00207 3.12786 D15 -2.72853 0.00543 0.00000 -0.06123 -0.06096 -2.78950 D16 0.39969 0.00523 0.00000 -0.06225 -0.06202 0.33767 D17 -2.20208 0.00018 0.00000 -0.00158 -0.00167 -2.20376 D18 2.04586 0.00137 0.00000 -0.00737 -0.00745 2.03840 D19 -0.02960 -0.00217 0.00000 -0.01218 -0.01224 -0.04184 D20 2.22658 0.00118 0.00000 0.00761 0.00783 2.23441 D21 -2.00796 -0.00155 0.00000 0.01332 0.01353 -1.99443 D22 0.09894 0.00430 0.00000 0.02027 0.02030 0.11924 D23 0.00639 0.00193 0.00000 -0.00031 -0.00035 0.00604 D24 3.13424 0.00266 0.00000 0.00151 0.00147 3.13571 D25 -0.00504 -0.00151 0.00000 0.00079 0.00083 -0.00421 D26 -3.13454 -0.00165 0.00000 0.00171 0.00177 -3.13276 D27 0.54656 -0.00381 0.00000 -0.00305 -0.00261 0.54395 D28 2.58571 -0.00545 0.00000 -0.00615 -0.00570 2.58002 D29 -1.56772 -0.00297 0.00000 -0.00235 -0.00179 -1.56952 D30 -1.03754 -0.00068 0.00000 -0.00042 -0.00040 -1.03794 D31 1.00161 -0.00231 0.00000 -0.00352 -0.00349 0.99812 D32 3.13136 0.00016 0.00000 0.00028 0.00041 3.13178 D33 2.55441 0.02166 0.00000 -0.03006 -0.03018 2.52423 D34 -1.68962 0.02002 0.00000 -0.03315 -0.03326 -1.72289 D35 0.44012 0.02250 0.00000 -0.02935 -0.02936 0.41076 D36 -1.92711 0.00226 0.00000 0.03095 0.03081 -1.89629 D37 1.19268 -0.00802 0.00000 0.01693 0.01666 1.20934 D38 0.02620 0.00573 0.00000 0.01385 0.01390 0.04010 D39 -3.13721 -0.00454 0.00000 -0.00018 -0.00025 -3.13745 D40 2.71441 -0.01558 0.00000 0.04533 0.04547 2.75988 D41 -0.44899 -0.02586 0.00000 0.03131 0.03132 -0.41767 D42 1.67547 0.00077 0.00000 0.01326 0.01276 1.68824 D43 -2.47734 0.00352 0.00000 0.01697 0.01658 -2.46076 D44 -0.43938 0.00185 0.00000 0.01409 0.01371 -0.42567 D45 -3.12526 0.00086 0.00000 0.00280 0.00266 -3.12260 D46 -0.99489 0.00361 0.00000 0.00651 0.00647 -0.98842 D47 1.04307 0.00193 0.00000 0.00363 0.00360 1.04667 D48 -0.43478 -0.02189 0.00000 0.03041 0.03042 -0.40436 D49 1.69559 -0.01915 0.00000 0.03412 0.03423 1.72982 D50 -2.54963 -0.02082 0.00000 0.03123 0.03136 -2.51827 D51 -1.30712 0.01132 0.00000 -0.02495 -0.02464 -1.33176 D52 1.80725 0.00025 0.00000 -0.04106 -0.04086 1.76639 D53 3.13468 0.00383 0.00000 -0.00029 -0.00021 3.13448 D54 -0.03413 -0.00724 0.00000 -0.01639 -0.01643 -0.05056 D55 0.44997 0.02563 0.00000 -0.02982 -0.02984 0.42013 D56 -2.71884 0.01456 0.00000 -0.04592 -0.04606 -2.76491 D57 -0.00264 -0.00074 0.00000 -0.00162 -0.00160 -0.00425 D58 -2.12165 -0.00041 0.00000 -0.00356 -0.00361 -2.12526 D59 2.11517 0.00123 0.00000 0.00069 0.00063 2.11580 D60 -2.11966 -0.00234 0.00000 -0.00364 -0.00356 -2.12322 D61 2.04452 -0.00200 0.00000 -0.00558 -0.00556 2.03895 D62 -0.00185 -0.00037 0.00000 -0.00132 -0.00133 -0.00317 D63 2.11636 -0.00052 0.00000 0.00103 0.00111 2.11746 D64 -0.00265 -0.00019 0.00000 -0.00091 -0.00090 -0.00355 D65 -2.04901 0.00144 0.00000 0.00335 0.00334 -2.04568 D66 -0.00464 -0.00007 0.00000 -0.00109 -0.00107 -0.00570 D67 -3.11829 0.01131 0.00000 0.01535 0.01545 -3.10284 D68 3.11458 -0.01062 0.00000 -0.01541 -0.01547 3.09911 D69 0.00092 0.00076 0.00000 0.00103 0.00104 0.00197 D70 1.31839 0.01151 0.00000 -0.06738 -0.06770 1.25068 D71 -2.26386 0.00533 0.00000 -0.00238 -0.00221 -2.26607 D72 -1.33159 -0.01253 0.00000 0.06426 0.06461 -1.26698 D73 2.26348 -0.00415 0.00000 0.00263 0.00248 2.26596 D74 -0.00262 0.00054 0.00000 -0.00054 -0.00054 -0.00316 D75 -2.25996 0.01053 0.00000 0.00091 0.00104 -2.25892 D76 0.89684 0.01013 0.00000 -0.00109 -0.00096 0.89587 D77 -3.11706 0.00890 0.00000 0.00475 0.00484 -3.11222 D78 1.00385 0.01251 0.00000 0.00519 0.00537 1.00922 D79 -1.08221 0.01160 0.00000 -0.00263 -0.00251 -1.08472 D80 1.07994 -0.00430 0.00000 -0.00401 -0.00424 1.07569 D81 -1.08234 -0.00069 0.00000 -0.00357 -0.00372 -1.08605 D82 3.11479 -0.00160 0.00000 -0.01139 -0.01159 3.10320 D83 -0.91411 -0.00764 0.00000 0.00592 0.00585 -0.90826 D84 -3.07638 -0.00403 0.00000 0.00636 0.00638 -3.07001 D85 1.12075 -0.00494 0.00000 -0.00145 -0.00150 1.11925 D86 2.17290 -0.00757 0.00000 -0.00328 -0.00336 2.16954 D87 -0.98206 -0.00777 0.00000 -0.00430 -0.00441 -0.98647 D88 3.12907 -0.00834 0.00000 -0.00299 -0.00311 3.12596 D89 -1.00383 -0.01298 0.00000 -0.00460 -0.00476 -1.00860 D90 1.07266 -0.00851 0.00000 0.00310 0.00298 1.07564 D91 -0.99877 0.00275 0.00000 0.01253 0.01275 -0.98602 D92 1.15151 -0.00188 0.00000 0.01091 0.01110 1.16260 D93 -3.05519 0.00259 0.00000 0.01862 0.01884 -3.03635 D94 0.96352 0.00815 0.00000 -0.00270 -0.00271 0.96081 D95 3.11380 0.00352 0.00000 -0.00431 -0.00436 3.10943 D96 -1.09290 0.00799 0.00000 0.00339 0.00338 -1.08951 D97 1.08845 -0.00762 0.00000 -0.00723 -0.00748 1.08098 D98 3.12760 -0.00925 0.00000 -0.01033 -0.01056 3.11704 D99 -1.02583 -0.00678 0.00000 -0.00653 -0.00666 -1.03249 D100 -1.94434 0.00116 0.00000 0.02398 0.02389 -1.92045 D101 1.17544 -0.00912 0.00000 0.00996 0.00974 1.18518 D102 1.10234 0.00559 0.00000 0.01286 0.01296 1.11530 D103 -3.05047 0.00834 0.00000 0.01657 0.01677 -3.03370 D104 -1.01251 0.00666 0.00000 0.01368 0.01390 -0.99861 D105 -1.24841 0.01333 0.00000 -0.01312 -0.01289 -1.26130 D106 1.86596 0.00226 0.00000 -0.02922 -0.02912 1.83685 Item Value Threshold Converged? Maximum Force 0.049122 0.000450 NO RMS Force 0.014534 0.000300 NO Maximum Displacement 0.085517 0.001800 NO RMS Displacement 0.014431 0.001200 NO Predicted change in Energy= 1.121461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338236 -1.025462 0.193413 2 6 0 1.551599 -0.899793 -1.217142 3 1 0 0.568646 -1.593228 0.673358 4 1 0 0.994500 -1.353298 -2.020670 5 8 0 3.611175 -0.375328 -0.128245 6 6 0 2.613542 -0.696904 0.895415 7 6 0 2.970939 -0.492142 -1.440410 8 8 0 3.582750 -0.285203 -2.492582 9 8 0 2.879450 -0.684820 2.101106 10 6 0 -0.166020 -0.115399 0.819707 11 6 0 0.241414 0.124765 -1.909167 12 1 0 -0.315148 -0.187544 1.912928 13 1 0 -1.126391 -1.869280 0.206856 14 1 0 0.405775 0.241850 -2.997231 15 6 0 -1.139406 -0.797518 -0.040532 16 1 0 -2.135341 -0.401874 0.204741 17 6 0 -0.920164 -0.671527 -1.485314 18 1 0 -1.812087 -0.217885 -1.940427 19 1 0 -0.804631 -1.687266 -1.890977 20 6 0 0.597302 1.001069 0.320090 21 1 0 1.034017 1.714711 1.031374 22 6 0 0.795686 1.122332 -1.024190 23 1 0 1.400685 1.936712 -1.444163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432125 0.000000 3 H 1.070034 2.240767 0.000000 4 H 2.264464 1.077814 2.738011 0.000000 5 O 2.385873 2.388015 3.373845 3.374120 0.000000 6 C 1.492368 2.373138 2.243726 3.399368 1.465116 7 C 2.370555 1.493505 3.383994 2.232623 1.464692 8 O 3.577765 2.475893 4.562776 2.839466 2.366224 9 O 2.476018 3.580526 2.864173 4.581368 2.366688 10 C 1.866345 2.777452 1.656844 3.308617 3.902996 11 C 2.635694 1.801445 3.118976 1.662601 3.844095 12 H 2.528342 3.713405 2.072094 4.306664 4.429183 13 H 2.605109 3.184227 1.779600 3.118699 4.978826 14 H 3.557495 2.405198 4.106977 1.960807 4.345869 15 C 2.499079 2.938771 2.015002 2.963679 4.770110 16 H 3.529125 3.982863 2.991733 3.956459 5.756217 17 C 2.836153 2.496724 2.779559 2.101750 4.739451 18 H 3.889728 3.507495 3.793590 3.028619 5.720189 19 H 3.061788 2.574098 2.910420 1.834455 4.932316 20 C 2.161447 2.624316 2.618395 3.343646 3.343487 21 H 2.881540 3.487025 3.359643 4.327726 3.514929 22 C 2.527832 2.167400 3.210526 2.676050 3.312503 23 H 3.385267 2.849575 4.199603 3.364746 3.458820 6 7 8 9 10 6 C 0.000000 7 C 2.371864 0.000000 8 O 3.547871 1.234586 0.000000 9 O 1.234724 3.547932 4.664364 0.000000 10 C 2.840747 3.884659 5.005334 3.352776 0.000000 11 C 3.764015 2.837361 3.416574 4.867951 2.769555 12 H 3.141975 4.704893 5.883168 3.238542 1.105701 13 H 3.979406 4.625808 5.654403 4.586708 2.091411 14 H 4.572547 3.089094 3.259697 5.742022 3.876028 15 C 3.869203 4.352912 5.345444 4.555273 1.467235 16 H 4.807906 5.365516 6.323427 5.368835 2.082901 17 C 4.260937 3.895494 4.630342 5.224906 2.488199 18 H 5.278035 4.816905 5.423438 6.209874 3.215335 19 H 4.519812 3.985757 4.645085 5.523954 3.197874 20 C 2.698024 3.311071 4.298665 3.349990 1.441797 21 H 2.886048 3.838174 4.786853 3.210560 2.198679 22 C 3.209221 2.740710 3.450370 4.168374 2.420085 23 H 3.725666 2.892239 3.285955 4.650603 3.433779 11 12 13 14 15 11 C 0.000000 12 H 3.875010 0.000000 13 H 3.213200 2.529235 0.000000 14 H 1.106620 4.981342 4.131655 0.000000 15 C 2.499813 2.206235 1.100020 3.494272 0.000000 16 H 3.224115 2.505382 1.780805 4.138149 1.099354 17 C 1.470712 3.485445 2.083406 2.208680 1.466743 18 H 2.082127 4.134016 2.794299 2.499421 2.097158 19 H 2.092366 4.118063 2.130155 2.531870 2.080354 20 C 2.421601 2.186892 3.350051 3.408476 2.526087 21 H 3.435538 2.493182 4.265229 4.335166 3.490564 22 C 1.444140 3.402409 3.762923 2.195488 2.897928 23 H 2.200748 4.327425 4.857732 2.504880 3.987262 16 17 18 19 20 16 H 0.000000 17 C 2.098965 0.000000 18 H 2.177175 1.099294 0.000000 19 H 2.795542 1.099834 1.782272 0.000000 20 C 3.073905 2.891325 3.521497 3.752516 0.000000 21 H 3.899754 3.980787 4.546079 4.847082 1.098148 22 C 3.524825 2.524818 3.071832 3.347562 1.364239 23 H 4.548775 3.491554 3.900061 4.265709 2.152543 21 22 23 21 H 0.000000 22 C 2.152453 0.000000 23 H 2.512372 1.098006 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 -0.068685 0.668966 -0.665878 2 6 0 -0.172076 -0.759310 -0.648025 3 1 0 0.641984 1.249553 -1.216190 4 1 0 0.426226 -1.479725 -1.181619 5 8 0 -2.286305 0.123718 0.024961 6 6 0 -1.379753 1.243028 -0.243131 7 6 0 -1.555148 -1.122195 -0.216770 8 8 0 -2.079257 -2.231228 -0.076917 9 8 0 -1.733776 2.420068 -0.125709 10 6 0 1.417091 1.335970 0.245615 11 6 0 1.222285 -1.426547 0.277047 12 1 0 1.481963 2.439703 0.257429 13 1 0 2.355783 0.937729 -1.580381 14 1 0 1.143486 -2.529838 0.310884 15 6 0 2.426138 0.609054 -0.532971 16 1 0 3.414873 0.898474 -0.149279 17 6 0 2.319440 -0.853719 -0.517380 18 1 0 3.258601 -1.272993 -0.129266 19 1 0 2.197415 -1.186419 -1.558560 20 6 0 0.734109 0.693419 1.340805 21 1 0 0.272097 1.311063 2.122463 22 6 0 0.640568 -0.667486 1.359162 23 1 0 0.098457 -1.195090 2.155006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797097 0.9043284 0.6384931 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.1075521391 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= 15.874966 Diff= 0.115D+02 RMSDP= 0.188D+00. It= 2 PL= 0.527D-01 DiagD=T ESCF= 3.047687 Diff=-0.128D+02 RMSDP= 0.514D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 2.173973 Diff=-0.874D+00 RMSDP= 0.243D-02. It= 4 PL= 0.519D-02 DiagD=F ESCF= 2.036344 Diff=-0.138D+00 RMSDP= 0.337D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= 2.075556 Diff= 0.392D-01 RMSDP= 0.163D-03. It= 6 PL= 0.856D-03 DiagD=F ESCF= 2.075000 Diff=-0.556D-03 RMSDP= 0.197D-03. It= 7 PL= 0.120D-03 DiagD=F ESCF= 2.074500 Diff=-0.499D-03 RMSDP= 0.356D-04. It= 8 PL= 0.544D-04 DiagD=F ESCF= 2.074706 Diff= 0.206D-03 RMSDP= 0.251D-04. It= 9 PL= 0.413D-04 DiagD=F ESCF= 2.074696 Diff=-0.100D-04 RMSDP= 0.403D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= 2.074679 Diff=-0.174D-04 RMSDP= 0.690D-05. 4-point extrapolation. It= 11 PL= 0.100D-04 DiagD=F ESCF= 2.074686 Diff= 0.742D-05 RMSDP= 0.500D-05. It= 12 PL= 0.103D-04 DiagD=F ESCF= 2.074687 Diff= 0.366D-06 RMSDP= 0.471D-04. It= 13 PL= 0.180D-04 DiagD=F ESCF= 2.074669 Diff=-0.177D-04 RMSDP= 0.100D-04. It= 14 PL= 0.145D-04 DiagD=F ESCF= 2.074687 Diff= 0.182D-04 RMSDP= 0.722D-05. 3-point extrapolation. It= 15 PL= 0.106D-04 DiagD=F ESCF= 2.074686 Diff=-0.820D-06 RMSDP= 0.183D-04. It= 16 PL= 0.446D-04 DiagD=F ESCF= 2.074686 Diff=-0.370D-06 RMSDP= 0.853D-05. It= 17 PL= 0.127D-04 DiagD=F ESCF= 2.074687 Diff= 0.723D-06 RMSDP= 0.617D-05. It= 18 PL= 0.925D-05 DiagD=F ESCF= 2.074686 Diff=-0.598D-06 RMSDP= 0.161D-04. It= 19 PL= 0.902D-06 DiagD=F ESCF= 2.074684 Diff=-0.236D-05 RMSDP= 0.610D-07. It= 20 PL= 0.678D-06 DiagD=F ESCF= 2.074685 Diff= 0.171D-05 RMSDP= 0.516D-07. It= 21 PL= 0.290D-06 DiagD=F ESCF= 2.074685 Diff=-0.855D-10 RMSDP= 0.421D-07. Energy= 0.076244780601 NIter= 22. Dipole moment= 2.673915 -0.146323 -0.471598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021823703 -0.029491614 0.036834762 2 6 0.011448657 -0.008272171 -0.030716238 3 1 0.024916631 -0.069867450 0.012346275 4 1 0.029210579 -0.066115375 -0.014945706 5 8 -0.037052272 -0.011533747 -0.007271435 6 6 0.013190576 0.002803375 -0.017460480 7 6 0.008601432 0.003576648 0.021161738 8 8 -0.006710266 -0.003875774 0.042682859 9 8 0.006665411 0.003944976 -0.042233895 10 6 0.048267037 0.037942792 -0.006143288 11 6 0.052365376 0.030124522 0.025100518 12 1 0.001906252 -0.001674174 0.000153131 13 1 -0.010191734 -0.021313308 0.007566564 14 1 -0.002959511 0.003981908 -0.001523132 15 6 -0.032527689 0.008137693 0.022386564 16 1 -0.019738614 0.005061646 0.006402076 17 6 -0.021913269 0.010635999 -0.030010963 18 1 -0.017085829 0.006410338 -0.010931105 19 1 -0.005779077 -0.019295581 -0.012942287 20 6 -0.032148465 0.057203311 0.001405879 21 1 0.001163508 -0.000966941 0.001126910 22 6 -0.034238893 0.063061491 -0.002051741 23 1 0.000786455 -0.000478563 -0.000937005 ------------------------------------------------------------------- Cartesian Forces: Max 0.069867450 RMS 0.025268766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049572320 RMS 0.013973417 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00769 0.00730 0.00728 0.00818 0.01111 Eigenvalues --- 0.01458 0.01939 0.02002 0.02077 0.02431 Eigenvalues --- 0.02706 0.03138 0.03222 0.03769 0.03782 Eigenvalues --- 0.04525 0.04715 0.05043 0.05251 0.05847 Eigenvalues --- 0.06091 0.06323 0.06753 0.07804 0.08526 Eigenvalues --- 0.08581 0.08780 0.08861 0.10458 0.10666 Eigenvalues --- 0.11316 0.12375 0.13591 0.14246 0.15977 Eigenvalues --- 0.15988 0.19288 0.20498 0.24911 0.24997 Eigenvalues --- 0.26166 0.30092 0.30523 0.30664 0.31111 Eigenvalues --- 0.32236 0.32323 0.32715 0.32719 0.33704 Eigenvalues --- 0.34050 0.34058 0.34260 0.34284 0.34285 Eigenvalues --- 0.34286 0.34815 0.35201 0.36477 0.38116 Eigenvalues --- 0.48097 0.87372 0.873921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06621 -0.00047 -0.00039 0.00126 0.00012 R6 R7 R8 R9 R10 1 0.28201 0.27404 -0.04596 -0.04626 -0.01453 R11 R12 R13 R14 R15 1 -0.01458 0.00523 0.04837 0.03321 0.00557 R16 R17 R18 R19 R20 1 0.04940 0.03407 0.01848 0.01826 0.04622 R21 R22 R23 R24 R25 1 0.01825 0.01843 -0.00161 -0.02145 -0.00158 R26 R27 A1 A2 A3 1 -0.09860 -0.07251 -0.02400 -0.02232 -0.01252 A4 A5 A6 A7 A8 1 -0.02152 -0.02314 -0.01571 -0.18516 -0.15974 A9 A10 A11 A12 A13 1 0.01172 0.01664 0.02128 -0.03797 0.01707 A14 A15 A16 A17 A18 1 0.02078 -0.03790 -0.01958 0.03639 0.12680 A19 A20 A21 A22 A23 1 -0.02186 -0.01931 -0.02135 0.01655 0.01703 A24 A25 A26 A27 A28 1 0.11058 -0.02239 -0.01874 -0.02260 0.00868 A29 A30 A31 A32 A33 1 0.00589 -0.02778 -0.00693 0.00889 0.01189 A34 A35 A36 A37 A38 1 -0.02609 0.00539 0.00801 0.01136 0.00836 A39 A40 A41 A42 A43 1 -0.00647 -0.00281 -0.01166 0.01427 -0.01176 A44 A45 A46 A47 A48 1 -0.00287 0.01434 -0.01951 0.18077 -0.00495 A49 A50 A51 A52 A53 1 0.00483 0.16627 -0.02077 -0.01534 0.04331 A54 A55 A56 A57 D1 1 0.12194 0.00592 0.03147 0.11494 -0.00432 D2 D3 D4 D5 D6 1 0.17001 -0.17371 0.00062 -0.10283 0.08877 D7 D8 D9 D10 D11 1 -0.00308 0.00227 -0.16477 -0.15943 0.14080 D12 D13 D14 D15 D16 1 -0.05235 0.00198 -0.00233 0.15984 0.15553 D17 D18 D19 D20 D21 1 0.00100 0.01983 0.01953 -0.01002 -0.03663 D22 D23 D24 D25 D26 1 -0.02990 0.00440 0.00007 -0.00394 -0.00058 D27 D28 D29 D30 D31 1 -0.00579 -0.00629 -0.00518 -0.00596 -0.00646 D32 D33 D34 D35 D36 1 -0.00535 0.16090 0.16039 0.16151 -0.04971 D37 D38 D39 D40 D41 1 -0.05552 0.00467 -0.00114 -0.16328 -0.16909 D42 D43 D44 D45 D46 1 -0.02510 -0.02384 -0.02448 0.00619 0.00745 D47 D48 D49 D50 D51 1 0.00680 -0.16050 -0.15924 -0.15988 0.08525 D52 D53 D54 D55 D56 1 0.07827 -0.00005 -0.00704 0.16905 0.16207 D57 D58 D59 D60 D61 1 -0.00012 0.00214 -0.00074 0.00043 0.00268 D62 D63 D64 D65 D66 1 -0.00019 -0.00256 -0.00031 -0.00318 -0.00142 D67 D68 D69 D70 D71 1 0.00618 -0.00775 -0.00014 0.20963 0.04024 D72 D73 D74 D75 D76 1 -0.21524 -0.04090 -0.00129 0.04715 0.05249 D77 D78 D79 D80 D81 1 0.00860 0.01443 0.03771 -0.00812 -0.00228 D82 D83 D84 D85 D86 1 0.02100 -0.04531 -0.03947 -0.01619 -0.02782 D87 D88 D89 D90 D91 1 -0.03213 -0.00539 -0.01204 -0.02372 -0.01594 D92 D93 D94 D95 D96 1 -0.02259 -0.03426 0.03833 0.03168 0.02001 D97 D98 D99 D100 D101 1 -0.00509 -0.00559 -0.00448 -0.03809 -0.04391 D102 D103 D104 D105 D106 1 -0.01185 -0.01059 -0.01123 0.06601 0.05903 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06621 0.06621 0.10627 0.00769 2 R2 -0.00047 -0.00047 0.00010 0.00730 3 R3 -0.00039 -0.00039 -0.00074 0.00728 4 R4 0.00126 0.00126 0.00224 0.00818 5 R5 0.00012 0.00012 -0.00129 0.01111 6 R6 0.28201 0.28201 -0.00027 0.01458 7 R7 0.27404 0.27404 0.00436 0.01939 8 R8 -0.04596 -0.04596 -0.00109 0.02002 9 R9 -0.04626 -0.04626 0.00202 0.02077 10 R10 -0.01453 -0.01453 -0.00500 0.02431 11 R11 -0.01458 -0.01458 0.00008 0.02706 12 R12 0.00523 0.00523 -0.01290 0.03138 13 R13 0.04837 0.04837 0.01336 0.03222 14 R14 0.03321 0.03321 -0.00795 0.03769 15 R15 0.00557 0.00557 -0.00008 0.03782 16 R16 0.04940 0.04940 -0.00024 0.04525 17 R17 0.03407 0.03407 -0.00310 0.04715 18 R18 0.01848 0.01848 -0.00023 0.05043 19 R19 0.01826 0.01826 -0.00365 0.05251 20 R20 0.04622 0.04622 0.00021 0.05847 21 R21 0.01825 0.01825 0.00244 0.06091 22 R22 0.01843 0.01843 0.01413 0.06323 23 R23 -0.00161 -0.00161 0.00280 0.06753 24 R24 -0.02145 -0.02145 0.00593 0.07804 25 R25 -0.00158 -0.00158 0.03040 0.08526 26 R26 -0.09860 -0.09860 0.01366 0.08581 27 R27 -0.07251 -0.07251 0.00059 0.08780 28 A1 -0.02400 -0.02400 0.00241 0.08861 29 A2 -0.02232 -0.02232 0.01271 0.10458 30 A3 -0.01252 -0.01252 -0.01383 0.10666 31 A4 -0.02152 -0.02152 0.00677 0.11316 32 A5 -0.02314 -0.02314 0.00275 0.12375 33 A6 -0.01571 -0.01571 -0.00008 0.13591 34 A7 -0.18516 -0.18516 0.00134 0.14246 35 A8 -0.15974 -0.15974 0.00000 0.15977 36 A9 0.01172 0.01172 -0.00024 0.15988 37 A10 0.01664 0.01664 0.00016 0.19288 38 A11 0.02128 0.02128 0.00907 0.20498 39 A12 -0.03797 -0.03797 0.01584 0.24911 40 A13 0.01707 0.01707 0.00001 0.24997 41 A14 0.02078 0.02078 -0.00957 0.26166 42 A15 -0.03790 -0.03790 -0.00179 0.30092 43 A16 -0.01958 -0.01958 -0.00032 0.30523 44 A17 0.03639 0.03639 -0.01318 0.30664 45 A18 0.12680 0.12680 0.00140 0.31111 46 A19 -0.02186 -0.02186 0.00212 0.32236 47 A20 -0.01931 -0.01931 0.00199 0.32323 48 A21 -0.02135 -0.02135 0.00116 0.32715 49 A22 0.01655 0.01655 -0.00039 0.32719 50 A23 0.01703 0.01703 -0.04299 0.33704 51 A24 0.11058 0.11058 0.00078 0.34050 52 A25 -0.02239 -0.02239 0.00090 0.34058 53 A26 -0.01874 -0.01874 0.01293 0.34260 54 A27 -0.02260 -0.02260 -0.00060 0.34284 55 A28 0.00868 0.00868 -0.00021 0.34285 56 A29 0.00589 0.00589 0.00090 0.34286 57 A30 -0.02778 -0.02778 -0.00096 0.34815 58 A31 -0.00693 -0.00693 0.00013 0.35201 59 A32 0.00889 0.00889 0.01224 0.36477 60 A33 0.01189 0.01189 0.02557 0.38116 61 A34 -0.02609 -0.02609 -0.00186 0.48097 62 A35 0.00539 0.00539 -0.02735 0.87372 63 A36 0.00801 0.00801 -0.00160 0.87392 64 A37 0.01136 0.01136 0.000001000.00000 65 A38 0.00836 0.00836 0.000001000.00000 66 A39 -0.00647 -0.00647 0.000001000.00000 67 A40 -0.00281 -0.00281 0.000001000.00000 68 A41 -0.01166 -0.01166 0.000001000.00000 69 A42 0.01427 0.01427 0.000001000.00000 70 A43 -0.01176 -0.01176 0.000001000.00000 71 A44 -0.00287 -0.00287 0.000001000.00000 72 A45 0.01434 0.01434 0.000001000.00000 73 A46 -0.01951 -0.01951 0.000001000.00000 74 A47 0.18077 0.18077 0.000001000.00000 75 A48 -0.00495 -0.00495 0.000001000.00000 76 A49 0.00483 0.00483 0.000001000.00000 77 A50 0.16627 0.16627 0.000001000.00000 78 A51 -0.02077 -0.02077 0.000001000.00000 79 A52 -0.01534 -0.01534 0.000001000.00000 80 A53 0.04331 0.04331 0.000001000.00000 81 A54 0.12194 0.12194 0.000001000.00000 82 A55 0.00592 0.00592 0.000001000.00000 83 A56 0.03147 0.03147 0.000001000.00000 84 A57 0.11494 0.11494 0.000001000.00000 85 D1 -0.00432 -0.00432 0.000001000.00000 86 D2 0.17001 0.17001 0.000001000.00000 87 D3 -0.17371 -0.17371 0.000001000.00000 88 D4 0.00062 0.00062 0.000001000.00000 89 D5 -0.10283 -0.10283 0.000001000.00000 90 D6 0.08877 0.08877 0.000001000.00000 91 D7 -0.00308 -0.00308 0.000001000.00000 92 D8 0.00227 0.00227 0.000001000.00000 93 D9 -0.16477 -0.16477 0.000001000.00000 94 D10 -0.15943 -0.15943 0.000001000.00000 95 D11 0.14080 0.14080 0.000001000.00000 96 D12 -0.05235 -0.05235 0.000001000.00000 97 D13 0.00198 0.00198 0.000001000.00000 98 D14 -0.00233 -0.00233 0.000001000.00000 99 D15 0.15984 0.15984 0.000001000.00000 100 D16 0.15553 0.15553 0.000001000.00000 101 D17 0.00100 0.00100 0.000001000.00000 102 D18 0.01983 0.01983 0.000001000.00000 103 D19 0.01953 0.01953 0.000001000.00000 104 D20 -0.01002 -0.01002 0.000001000.00000 105 D21 -0.03663 -0.03663 0.000001000.00000 106 D22 -0.02990 -0.02990 0.000001000.00000 107 D23 0.00440 0.00440 0.000001000.00000 108 D24 0.00007 0.00007 0.000001000.00000 109 D25 -0.00394 -0.00394 0.000001000.00000 110 D26 -0.00058 -0.00058 0.000001000.00000 111 D27 -0.00579 -0.00579 0.000001000.00000 112 D28 -0.00629 -0.00629 0.000001000.00000 113 D29 -0.00518 -0.00518 0.000001000.00000 114 D30 -0.00596 -0.00596 0.000001000.00000 115 D31 -0.00646 -0.00646 0.000001000.00000 116 D32 -0.00535 -0.00535 0.000001000.00000 117 D33 0.16090 0.16090 0.000001000.00000 118 D34 0.16039 0.16039 0.000001000.00000 119 D35 0.16151 0.16151 0.000001000.00000 120 D36 -0.04971 -0.04971 0.000001000.00000 121 D37 -0.05552 -0.05552 0.000001000.00000 122 D38 0.00467 0.00467 0.000001000.00000 123 D39 -0.00114 -0.00114 0.000001000.00000 124 D40 -0.16328 -0.16328 0.000001000.00000 125 D41 -0.16909 -0.16909 0.000001000.00000 126 D42 -0.02510 -0.02510 0.000001000.00000 127 D43 -0.02384 -0.02384 0.000001000.00000 128 D44 -0.02448 -0.02448 0.000001000.00000 129 D45 0.00619 0.00619 0.000001000.00000 130 D46 0.00745 0.00745 0.000001000.00000 131 D47 0.00680 0.00680 0.000001000.00000 132 D48 -0.16050 -0.16050 0.000001000.00000 133 D49 -0.15924 -0.15924 0.000001000.00000 134 D50 -0.15988 -0.15988 0.000001000.00000 135 D51 0.08525 0.08525 0.000001000.00000 136 D52 0.07827 0.07827 0.000001000.00000 137 D53 -0.00005 -0.00005 0.000001000.00000 138 D54 -0.00704 -0.00704 0.000001000.00000 139 D55 0.16905 0.16905 0.000001000.00000 140 D56 0.16207 0.16207 0.000001000.00000 141 D57 -0.00012 -0.00012 0.000001000.00000 142 D58 0.00214 0.00214 0.000001000.00000 143 D59 -0.00074 -0.00074 0.000001000.00000 144 D60 0.00043 0.00043 0.000001000.00000 145 D61 0.00268 0.00268 0.000001000.00000 146 D62 -0.00019 -0.00019 0.000001000.00000 147 D63 -0.00256 -0.00256 0.000001000.00000 148 D64 -0.00031 -0.00031 0.000001000.00000 149 D65 -0.00318 -0.00318 0.000001000.00000 150 D66 -0.00142 -0.00142 0.000001000.00000 151 D67 0.00618 0.00618 0.000001000.00000 152 D68 -0.00775 -0.00775 0.000001000.00000 153 D69 -0.00014 -0.00014 0.000001000.00000 154 D70 0.20963 0.20963 0.000001000.00000 155 D71 0.04024 0.04024 0.000001000.00000 156 D72 -0.21524 -0.21524 0.000001000.00000 157 D73 -0.04090 -0.04090 0.000001000.00000 158 D74 -0.00129 -0.00129 0.000001000.00000 159 D75 0.04715 0.04715 0.000001000.00000 160 D76 0.05249 0.05249 0.000001000.00000 161 D77 0.00860 0.00860 0.000001000.00000 162 D78 0.01443 0.01443 0.000001000.00000 163 D79 0.03771 0.03771 0.000001000.00000 164 D80 -0.00812 -0.00812 0.000001000.00000 165 D81 -0.00228 -0.00228 0.000001000.00000 166 D82 0.02100 0.02100 0.000001000.00000 167 D83 -0.04531 -0.04531 0.000001000.00000 168 D84 -0.03947 -0.03947 0.000001000.00000 169 D85 -0.01619 -0.01619 0.000001000.00000 170 D86 -0.02782 -0.02782 0.000001000.00000 171 D87 -0.03213 -0.03213 0.000001000.00000 172 D88 -0.00539 -0.00539 0.000001000.00000 173 D89 -0.01204 -0.01204 0.000001000.00000 174 D90 -0.02372 -0.02372 0.000001000.00000 175 D91 -0.01594 -0.01594 0.000001000.00000 176 D92 -0.02259 -0.02259 0.000001000.00000 177 D93 -0.03426 -0.03426 0.000001000.00000 178 D94 0.03833 0.03833 0.000001000.00000 179 D95 0.03168 0.03168 0.000001000.00000 180 D96 0.02001 0.02001 0.000001000.00000 181 D97 -0.00509 -0.00509 0.000001000.00000 182 D98 -0.00559 -0.00559 0.000001000.00000 183 D99 -0.00448 -0.00448 0.000001000.00000 184 D100 -0.03809 -0.03809 0.000001000.00000 185 D101 -0.04391 -0.04391 0.000001000.00000 186 D102 -0.01185 -0.01185 0.000001000.00000 187 D103 -0.01059 -0.01059 0.000001000.00000 188 D104 -0.01123 -0.01123 0.000001000.00000 189 D105 0.06601 0.06601 0.000001000.00000 190 D106 0.05903 0.05903 0.000001000.00000 RFO step: Lambda0=1.101882765D-01 Lambda=-3.28345701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.01430078 RMS(Int)= 0.00039971 Iteration 2 RMS(Cart)= 0.00027551 RMS(Int)= 0.00026564 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70632 0.01787 0.00000 -0.01537 -0.01533 2.69099 R2 2.02207 0.00866 0.00000 0.00310 0.00388 2.02595 R3 2.82017 -0.01468 0.00000 -0.00508 -0.00504 2.81512 R4 2.03677 0.00770 0.00000 0.00228 0.00291 2.03968 R5 2.82231 -0.01297 0.00000 -0.00416 -0.00414 2.81818 R6 3.13098 0.04957 0.00000 -0.04627 -0.04608 3.08490 R7 3.14186 0.04675 0.00000 -0.04754 -0.04739 3.09447 R8 2.76867 -0.04633 0.00000 -0.00374 -0.00381 2.76486 R9 2.76787 -0.04692 0.00000 -0.00382 -0.00390 2.76397 R10 2.33329 -0.03977 0.00000 -0.00131 -0.00131 2.33198 R11 2.33303 -0.04035 0.00000 -0.00140 -0.00140 2.33163 R12 2.08947 0.00000 0.00000 -0.00158 -0.00158 2.08789 R13 2.77267 0.04343 0.00000 0.00013 0.00019 2.77286 R14 2.72460 0.02672 0.00000 -0.00560 -0.00559 2.71901 R15 2.09121 0.00148 0.00000 -0.00111 -0.00111 2.09010 R16 2.77924 0.04217 0.00000 -0.00037 -0.00039 2.77885 R17 2.72903 0.02669 0.00000 -0.00602 -0.00603 2.72300 R18 2.07874 0.02235 0.00000 0.00245 0.00245 2.08119 R19 2.07748 0.02113 0.00000 0.00199 0.00199 2.07946 R20 2.77174 0.04584 0.00000 0.00278 0.00282 2.77457 R21 2.07736 0.02103 0.00000 0.00197 0.00197 2.07933 R22 2.07839 0.02199 0.00000 0.00231 0.00231 2.08070 R23 2.07520 0.00056 0.00000 0.00066 0.00066 2.07586 R24 2.57804 -0.00143 0.00000 0.00622 0.00623 2.58427 R25 2.07493 0.00044 0.00000 0.00057 0.00057 2.07550 R26 3.52688 0.03746 0.00000 0.07847 0.07789 3.60477 R27 3.40424 0.03635 0.00000 0.06520 0.06464 3.46888 A1 2.20867 0.00806 0.00000 0.01652 0.01524 2.22391 A2 1.89302 -0.01269 0.00000 0.00199 0.00192 1.89494 A3 2.11816 0.00290 0.00000 0.00457 0.00379 2.12195 A4 2.24000 0.00963 0.00000 0.01674 0.01545 2.25545 A5 1.88891 -0.01445 0.00000 0.00060 0.00058 1.88949 A6 2.08818 0.00240 0.00000 0.00461 0.00407 2.09225 A7 1.45580 -0.00413 0.00000 0.06451 0.06484 1.52064 A8 1.37970 -0.00257 0.00000 0.05565 0.05578 1.43548 A9 1.88681 0.00737 0.00000 -0.00321 -0.00325 1.88356 A10 1.87711 0.00961 0.00000 0.00007 0.00015 1.87726 A11 2.27250 0.01407 0.00000 -0.00007 -0.00011 2.27239 A12 2.13349 -0.02367 0.00000 0.00002 -0.00002 2.13347 A13 1.87890 0.01015 0.00000 0.00053 0.00059 1.87949 A14 2.27065 0.01348 0.00000 -0.00041 -0.00044 2.27021 A15 2.13355 -0.02362 0.00000 -0.00013 -0.00016 2.13339 A16 1.65985 -0.00475 0.00000 0.00165 0.00196 1.66181 A17 1.39764 0.00472 0.00000 -0.00276 -0.00257 1.39507 A18 2.01012 0.01861 0.00000 -0.02538 -0.02585 1.98427 A19 2.04865 -0.00198 0.00000 0.00551 0.00553 2.05417 A20 2.05392 -0.00602 0.00000 -0.00009 -0.00030 2.05362 A21 2.10373 0.00021 0.00000 0.00659 0.00631 2.11004 A22 1.53163 -0.00024 0.00000 -0.00744 -0.00717 1.52446 A23 1.46634 0.00072 0.00000 0.00128 0.00141 1.46775 A24 2.07299 0.01790 0.00000 -0.01948 -0.01990 2.05309 A25 2.04649 -0.00259 0.00000 0.00449 0.00451 2.05100 A26 2.06285 -0.00667 0.00000 -0.00085 -0.00109 2.06176 A27 2.09501 0.00117 0.00000 0.00782 0.00763 2.10263 A28 1.88941 0.00615 0.00000 0.00225 0.00229 1.89171 A29 1.87852 0.00226 0.00000 -0.00048 -0.00046 1.87805 A30 2.02464 -0.01122 0.00000 0.00197 0.00187 2.02651 A31 1.88724 -0.00510 0.00000 -0.00320 -0.00322 1.88402 A32 1.87911 0.00171 0.00000 -0.00249 -0.00255 1.87656 A33 1.90103 0.00626 0.00000 0.00157 0.00169 1.90272 A34 2.03582 -0.00976 0.00000 0.00206 0.00188 2.03770 A35 1.87347 0.00107 0.00000 -0.00107 -0.00101 1.87246 A36 1.88680 0.00615 0.00000 0.00252 0.00257 1.88936 A37 1.89861 0.00632 0.00000 0.00174 0.00188 1.90049 A38 1.87516 0.00077 0.00000 -0.00280 -0.00283 1.87233 A39 1.88982 -0.00454 0.00000 -0.00282 -0.00284 1.88698 A40 2.08211 -0.00228 0.00000 0.00030 0.00033 2.08243 A41 2.07976 0.00275 0.00000 0.00368 0.00357 2.08333 A42 2.12074 -0.00078 0.00000 -0.00435 -0.00432 2.11642 A43 2.07902 0.00020 0.00000 0.00141 0.00127 2.08029 A44 2.08222 -0.00098 0.00000 0.00146 0.00149 2.08371 A45 2.12110 0.00038 0.00000 -0.00339 -0.00337 2.11772 A46 1.99085 -0.00524 0.00000 -0.00310 -0.00308 1.98777 A47 1.07984 0.00886 0.00000 -0.05532 -0.05486 1.02499 A48 2.00816 0.00767 0.00000 0.00232 0.00222 2.01039 A49 1.89644 0.00115 0.00000 -0.00459 -0.00453 1.89191 A50 1.13403 0.00793 0.00000 -0.05038 -0.04987 1.08416 A51 2.06976 0.00389 0.00000 0.00510 0.00494 2.07470 A52 1.99180 -0.00637 0.00000 -0.00186 -0.00195 1.98985 A53 1.68229 0.00251 0.00000 -0.01042 -0.01062 1.67167 A54 1.40463 0.02337 0.00000 -0.01592 -0.01557 1.38906 A55 1.90695 -0.00255 0.00000 -0.00543 -0.00551 1.90145 A56 1.72721 -0.00078 0.00000 -0.00832 -0.00854 1.71867 A57 1.44881 0.02345 0.00000 -0.01300 -0.01268 1.43614 D1 -0.01314 -0.00171 0.00000 -0.00266 -0.00265 -0.01578 D2 -2.76339 0.00568 0.00000 -0.06503 -0.06548 -2.82887 D3 2.75329 -0.00676 0.00000 0.06319 0.06366 2.81696 D4 0.00305 0.00063 0.00000 0.00082 0.00083 0.00387 D5 -1.75111 0.00434 0.00000 0.04709 0.04801 -1.70310 D6 1.80968 0.01273 0.00000 -0.02647 -0.02617 1.78352 D7 -0.00565 -0.00172 0.00000 -0.00091 -0.00089 -0.00655 D8 -3.13404 -0.00208 0.00000 -0.00265 -0.00263 -3.13667 D9 2.78398 -0.00488 0.00000 0.06397 0.06376 2.84774 D10 -0.34441 -0.00525 0.00000 0.06223 0.06203 -0.28238 D11 1.65179 0.00364 0.00000 -0.05097 -0.05196 1.59983 D12 -1.91978 -0.00738 0.00000 0.01723 0.01687 -1.90291 D13 0.00069 0.00064 0.00000 -0.00043 -0.00045 0.00024 D14 3.12786 0.00049 0.00000 -0.00134 -0.00140 3.12646 D15 -2.78950 0.00491 0.00000 -0.05974 -0.05948 -2.84898 D16 0.33767 0.00476 0.00000 -0.06065 -0.06043 0.27725 D17 -2.20376 0.00005 0.00000 -0.00216 -0.00226 -2.20601 D18 2.03840 0.00129 0.00000 -0.00747 -0.00754 2.03086 D19 -0.04184 -0.00218 0.00000 -0.01197 -0.01202 -0.05386 D20 2.23441 0.00127 0.00000 0.00810 0.00834 2.24275 D21 -1.99443 -0.00138 0.00000 0.01355 0.01376 -1.98067 D22 0.11924 0.00414 0.00000 0.01928 0.01930 0.13854 D23 0.00604 0.00216 0.00000 0.00062 0.00058 0.00662 D24 3.13571 0.00281 0.00000 0.00219 0.00215 3.13785 D25 -0.00421 -0.00174 0.00000 -0.00013 -0.00009 -0.00431 D26 -3.13276 -0.00194 0.00000 0.00070 0.00076 -3.13200 D27 0.54395 -0.00322 0.00000 -0.00041 0.00003 0.54399 D28 2.58002 -0.00482 0.00000 -0.00326 -0.00280 2.57722 D29 -1.56952 -0.00255 0.00000 -0.00024 0.00032 -1.56920 D30 -1.03794 -0.00058 0.00000 0.00006 0.00008 -1.03786 D31 0.99812 -0.00218 0.00000 -0.00278 -0.00276 0.99537 D32 3.13178 0.00008 0.00000 0.00024 0.00036 3.13214 D33 2.52423 0.02111 0.00000 -0.03106 -0.03118 2.49305 D34 -1.72289 0.01951 0.00000 -0.03391 -0.03402 -1.75690 D35 0.41076 0.02177 0.00000 -0.03089 -0.03090 0.37987 D36 -1.89629 0.00216 0.00000 0.02863 0.02847 -1.86782 D37 1.20934 -0.00730 0.00000 0.01713 0.01684 1.22618 D38 0.04010 0.00540 0.00000 0.01194 0.01199 0.05209 D39 -3.13745 -0.00406 0.00000 0.00044 0.00036 -3.13709 D40 2.75988 -0.01540 0.00000 0.04447 0.04460 2.80448 D41 -0.41767 -0.02487 0.00000 0.03297 0.03297 -0.38470 D42 1.68824 0.00054 0.00000 0.01122 0.01072 1.69896 D43 -2.46076 0.00299 0.00000 0.01408 0.01368 -2.44709 D44 -0.42567 0.00139 0.00000 0.01151 0.01113 -0.41454 D45 -3.12260 0.00105 0.00000 0.00275 0.00260 -3.12000 D46 -0.98842 0.00350 0.00000 0.00560 0.00556 -0.98286 D47 1.04667 0.00190 0.00000 0.00304 0.00302 1.04969 D48 -0.40436 -0.02116 0.00000 0.03167 0.03167 -0.37269 D49 1.72982 -0.01871 0.00000 0.03453 0.03463 1.76445 D50 -2.51827 -0.02031 0.00000 0.03196 0.03209 -2.48618 D51 -1.33176 0.01071 0.00000 -0.02465 -0.02430 -1.35606 D52 1.76639 0.00036 0.00000 -0.03825 -0.03802 1.72837 D53 3.13448 0.00334 0.00000 -0.00068 -0.00059 3.13389 D54 -0.05056 -0.00700 0.00000 -0.01428 -0.01431 -0.06487 D55 0.42013 0.02476 0.00000 -0.03116 -0.03118 0.38895 D56 -2.76491 0.01442 0.00000 -0.04476 -0.04491 -2.80981 D57 -0.00425 -0.00065 0.00000 -0.00138 -0.00136 -0.00561 D58 -2.12526 -0.00021 0.00000 -0.00282 -0.00286 -2.12812 D59 2.11580 0.00140 0.00000 0.00111 0.00105 2.11685 D60 -2.12322 -0.00242 0.00000 -0.00372 -0.00364 -2.12686 D61 2.03895 -0.00198 0.00000 -0.00516 -0.00514 2.03382 D62 -0.00317 -0.00037 0.00000 -0.00123 -0.00123 -0.00441 D63 2.11746 -0.00065 0.00000 0.00060 0.00067 2.11813 D64 -0.00355 -0.00021 0.00000 -0.00084 -0.00083 -0.00438 D65 -2.04568 0.00140 0.00000 0.00309 0.00308 -2.04260 D66 -0.00570 -0.00022 0.00000 -0.00125 -0.00122 -0.00692 D67 -3.10284 0.01040 0.00000 0.01254 0.01265 -3.09020 D68 3.09911 -0.00993 0.00000 -0.01290 -0.01298 3.08613 D69 0.00197 0.00069 0.00000 0.00088 0.00089 0.00286 D70 1.25068 0.01027 0.00000 -0.06868 -0.06896 1.18173 D71 -2.26607 0.00522 0.00000 -0.00283 -0.00265 -2.26872 D72 -1.26698 -0.01142 0.00000 0.06556 0.06585 -1.20113 D73 2.26596 -0.00404 0.00000 0.00319 0.00301 2.26897 D74 -0.00316 0.00055 0.00000 -0.00047 -0.00046 -0.00362 D75 -2.25892 0.01033 0.00000 -0.00029 -0.00016 -2.25908 D76 0.89587 0.00997 0.00000 -0.00203 -0.00189 0.89398 D77 -3.11222 0.00857 0.00000 0.00396 0.00406 -3.10817 D78 1.00922 0.01214 0.00000 0.00468 0.00486 1.01408 D79 -1.08472 0.01149 0.00000 -0.00283 -0.00272 -1.08743 D80 1.07569 -0.00443 0.00000 -0.00475 -0.00498 1.07071 D81 -1.08605 -0.00086 0.00000 -0.00403 -0.00418 -1.09023 D82 3.10320 -0.00151 0.00000 -0.01154 -0.01175 3.09144 D83 -0.90826 -0.00736 0.00000 0.00606 0.00598 -0.90228 D84 -3.07001 -0.00379 0.00000 0.00678 0.00679 -3.06322 D85 1.11925 -0.00444 0.00000 -0.00073 -0.00079 1.11846 D86 2.16954 -0.00756 0.00000 -0.00228 -0.00236 2.16718 D87 -0.98647 -0.00772 0.00000 -0.00319 -0.00331 -0.98978 D88 3.12596 -0.00813 0.00000 -0.00268 -0.00280 3.12316 D89 -1.00860 -0.01254 0.00000 -0.00415 -0.00431 -1.01291 D90 1.07564 -0.00869 0.00000 0.00275 0.00263 1.07827 D91 -0.98602 0.00286 0.00000 0.01287 0.01309 -0.97293 D92 1.16260 -0.00155 0.00000 0.01140 0.01158 1.17418 D93 -3.03635 0.00231 0.00000 0.01830 0.01853 -3.01782 D94 0.96081 0.00776 0.00000 -0.00341 -0.00341 0.95740 D95 3.10943 0.00334 0.00000 -0.00488 -0.00492 3.10451 D96 -1.08951 0.00720 0.00000 0.00202 0.00203 -1.08749 D97 1.08098 -0.00750 0.00000 -0.00676 -0.00701 1.07397 D98 3.11704 -0.00909 0.00000 -0.00960 -0.00984 3.10720 D99 -1.03249 -0.00683 0.00000 -0.00659 -0.00672 -1.03921 D100 -1.92045 0.00117 0.00000 0.02198 0.02190 -1.89855 D101 1.18518 -0.00830 0.00000 0.01048 0.01027 1.19545 D102 1.11530 0.00579 0.00000 0.01281 0.01291 1.12821 D103 -3.03370 0.00824 0.00000 0.01567 0.01587 -3.01783 D104 -0.99861 0.00665 0.00000 0.01311 0.01333 -0.98528 D105 -1.26130 0.01242 0.00000 -0.01369 -0.01348 -1.27478 D106 1.83685 0.00207 0.00000 -0.02729 -0.02720 1.80965 Item Value Threshold Converged? Maximum Force 0.049572 0.000450 NO RMS Force 0.013973 0.000300 NO Maximum Displacement 0.085143 0.001800 NO RMS Displacement 0.014304 0.001200 NO Predicted change in Energy= 1.073619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353822 -1.030741 0.188257 2 6 0 1.565678 -0.904923 -1.214276 3 1 0 0.556314 -1.549254 0.682721 4 1 0 0.986585 -1.308242 -2.030969 5 8 0 3.623976 -0.381928 -0.128654 6 6 0 2.625602 -0.703242 0.891480 7 6 0 2.982947 -0.498415 -1.438158 8 8 0 3.593536 -0.292715 -2.490414 9 8 0 2.888542 -0.690077 2.097100 10 6 0 -0.187109 -0.102695 0.823127 11 6 0 0.224258 0.136101 -1.911756 12 1 0 -0.334715 -0.171301 1.915938 13 1 0 -1.119862 -1.874047 0.208528 14 1 0 0.390748 0.255606 -2.998636 15 6 0 -1.146382 -0.801418 -0.039804 16 1 0 -2.150323 -0.421894 0.203003 17 6 0 -0.924643 -0.676930 -1.485852 18 1 0 -1.823014 -0.240686 -1.947756 19 1 0 -0.794023 -1.694572 -1.885443 20 6 0 0.591621 0.998559 0.322056 21 1 0 1.051204 1.699391 1.032209 22 6 0 0.791766 1.120186 -1.025275 23 1 0 1.420003 1.920203 -1.439489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424013 0.000000 3 H 1.072086 2.243340 0.000000 4 H 2.266459 1.079353 2.758139 0.000000 5 O 2.382224 2.385097 3.381054 3.381226 0.000000 6 C 1.489699 2.366077 2.245276 3.404866 1.463102 7 C 2.362763 1.491316 3.389828 2.234437 1.462630 8 O 3.568793 2.472961 4.568631 2.835239 2.363640 9 O 2.472873 3.572302 2.859710 4.586996 2.364276 10 C 1.907563 2.804789 1.632459 3.313120 3.938048 11 C 2.654711 1.835652 3.111590 1.637523 3.873744 12 H 2.564112 3.734693 2.052684 4.314689 4.460488 13 H 2.613558 3.189937 1.771981 3.126116 4.984387 14 H 3.569102 2.431302 4.103330 1.933138 4.370012 15 C 2.521035 2.957256 1.995113 2.961614 4.789591 16 H 3.556676 4.006328 2.971019 3.951764 5.783954 17 C 2.849425 2.515439 2.767108 2.085306 4.755938 18 H 3.908839 3.530217 3.780603 3.006733 5.744456 19 H 3.058454 2.577246 2.905167 1.827838 4.932348 20 C 2.171845 2.632935 2.573456 3.318743 3.362151 21 H 2.873579 3.477618 3.304656 4.293378 3.506943 22 C 2.532796 2.176173 3.177829 2.635648 3.328917 23 H 3.370758 2.837830 4.157748 3.310674 3.446098 6 7 8 9 10 6 C 0.000000 7 C 2.365769 0.000000 8 O 3.541558 1.233845 0.000000 9 O 1.234031 3.541708 4.658348 0.000000 10 C 2.876920 3.913982 5.030799 3.380481 0.000000 11 C 3.785377 2.870065 3.445398 4.883841 2.775938 12 H 3.177412 4.729042 5.904391 3.269760 1.104866 13 H 3.983178 4.630009 5.656945 4.586479 2.094146 14 H 4.587696 3.118194 3.288889 5.753244 3.881774 15 C 3.886488 4.370190 5.360139 4.567206 1.467334 16 H 4.833489 5.389780 6.345321 5.389776 2.083423 17 C 4.272778 3.911956 4.644428 5.232408 2.491001 18 H 5.297678 4.839770 5.443914 6.225879 3.220717 19 H 4.515293 3.987024 4.645629 5.516425 3.199808 20 C 2.712462 3.325316 4.311481 3.358291 1.438837 21 H 2.875966 3.829451 4.779206 3.196774 2.196508 22 C 3.218974 2.755289 3.463068 4.174056 2.422855 23 H 3.710707 2.879672 3.275011 4.634397 3.434291 11 12 13 14 15 11 C 0.000000 12 H 3.880488 0.000000 13 H 3.216047 2.535951 0.000000 14 H 1.106033 4.986139 4.135610 0.000000 15 C 2.502359 2.209248 1.101319 3.497822 0.000000 16 H 3.228343 2.508660 1.780626 4.143253 1.100405 17 C 1.470506 3.489391 2.083776 2.210972 1.468237 18 H 2.081967 4.141011 2.794969 2.500280 2.100602 19 H 2.094983 4.120900 2.126758 2.538913 2.080448 20 C 2.422541 2.183375 3.345732 3.408712 2.528144 21 H 3.434333 2.490228 4.261623 4.332254 3.497519 22 C 1.440950 3.404061 3.760588 2.191453 2.901747 23 H 2.199059 4.325773 4.854195 2.502236 3.994080 16 17 18 19 20 16 H 0.000000 17 C 2.102276 0.000000 18 H 2.183055 1.100334 0.000000 19 H 2.796581 1.101058 1.782271 0.000000 20 C 3.090326 2.893933 3.538111 3.747801 0.000000 21 H 3.929021 3.986415 4.572222 4.841130 1.098499 22 C 3.541549 2.527414 3.088692 3.343274 1.367535 23 H 4.574978 3.499231 3.930004 4.262322 2.153761 21 22 23 21 H 0.000000 22 C 2.153143 0.000000 23 H 2.508796 1.098309 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 -0.082264 0.663038 -0.669237 2 6 0 -0.187488 -0.756943 -0.649405 3 1 0 0.656811 1.254559 -1.172465 4 1 0 0.432831 -1.494227 -1.135839 5 8 0 -2.296777 0.127654 0.026673 6 6 0 -1.387718 1.241525 -0.244565 7 6 0 -1.568088 -1.117179 -0.215588 8 8 0 -2.092839 -2.224980 -0.074911 9 8 0 -1.736115 2.419408 -0.126055 10 6 0 1.443804 1.337606 0.255354 11 6 0 1.240106 -1.430662 0.287449 12 1 0 1.509527 2.440421 0.269796 13 1 0 2.348911 0.933839 -1.589422 14 1 0 1.157111 -2.532943 0.324814 15 6 0 2.434888 0.605736 -0.541634 16 1 0 3.432709 0.892865 -0.177215 17 6 0 2.322897 -0.858142 -0.526292 18 1 0 3.268470 -1.283922 -0.158410 19 1 0 2.181979 -1.186248 -1.567838 20 6 0 0.746551 0.695720 1.337977 21 1 0 0.264570 1.312955 2.108310 22 6 0 0.648859 -0.668179 1.357676 23 1 0 0.083638 -1.189079 2.142195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809738 0.8956662 0.6345472 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.4466106119 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= 16.155335 Diff= 0.118D+02 RMSDP= 0.188D+00. It= 2 PL= 0.526D-01 DiagD=T ESCF= 3.339835 Diff=-0.128D+02 RMSDP= 0.515D-02. It= 3 PL= 0.165D-01 DiagD=F ESCF= 2.464423 Diff=-0.875D+00 RMSDP= 0.247D-02. It= 4 PL= 0.516D-02 DiagD=F ESCF= 2.324351 Diff=-0.140D+00 RMSDP= 0.384D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= 2.363734 Diff= 0.394D-01 RMSDP= 0.215D-03. It= 6 PL= 0.856D-03 DiagD=F ESCF= 2.362875 Diff=-0.859D-03 RMSDP= 0.294D-03. It= 7 PL= 0.182D-03 DiagD=F ESCF= 2.361846 Diff=-0.103D-02 RMSDP= 0.661D-04. It= 8 PL= 0.979D-04 DiagD=F ESCF= 2.362222 Diff= 0.376D-03 RMSDP= 0.494D-04. 3-point extrapolation. It= 9 PL= 0.768D-04 DiagD=F ESCF= 2.362184 Diff=-0.381D-04 RMSDP= 0.103D-03. It= 10 PL= 0.278D-03 DiagD=F ESCF= 2.362156 Diff=-0.286D-04 RMSDP= 0.606D-04. It= 11 PL= 0.928D-04 DiagD=F ESCF= 2.362209 Diff= 0.535D-04 RMSDP= 0.456D-04. It= 12 PL= 0.675D-04 DiagD=F ESCF= 2.362177 Diff=-0.323D-04 RMSDP= 0.128D-03. It= 13 PL= 0.107D-04 DiagD=F ESCF= 2.362029 Diff=-0.148D-03 RMSDP= 0.303D-05. It= 14 PL= 0.610D-05 DiagD=F ESCF= 2.362134 Diff= 0.106D-03 RMSDP= 0.226D-05. It= 15 PL= 0.437D-05 DiagD=F ESCF= 2.362134 Diff=-0.819D-07 RMSDP= 0.400D-05. It= 16 PL= 0.176D-05 DiagD=F ESCF= 2.362134 Diff=-0.168D-06 RMSDP= 0.706D-06. It= 17 PL= 0.124D-05 DiagD=F ESCF= 2.362134 Diff= 0.753D-07 RMSDP= 0.531D-06. 3-point extrapolation. It= 18 PL= 0.901D-06 DiagD=F ESCF= 2.362134 Diff=-0.436D-08 RMSDP= 0.144D-05. It= 19 PL= 0.377D-05 DiagD=F ESCF= 2.362134 Diff=-0.183D-08 RMSDP= 0.608D-06. It= 20 PL= 0.104D-05 DiagD=F ESCF= 2.362134 Diff= 0.356D-08 RMSDP= 0.458D-06. It= 21 PL= 0.771D-06 DiagD=F ESCF= 2.362134 Diff=-0.312D-08 RMSDP= 0.127D-05. It= 22 PL= 0.711D-07 DiagD=F ESCF= 2.362134 Diff=-0.147D-07 RMSDP= 0.368D-07. Energy= 0.086808535564 NIter= 23. Dipole moment= 2.761503 -0.157968 -0.440877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030197001 -0.034595730 0.028674295 2 6 0.017772105 -0.013940767 -0.022597093 3 1 0.025374494 -0.067516100 0.013064298 4 1 0.029683939 -0.064676303 -0.015740575 5 8 -0.035533660 -0.011269968 -0.007153695 6 6 0.011822878 0.003250925 -0.016987751 7 6 0.007890468 0.003836014 0.020449222 8 8 -0.005463221 -0.003424338 0.040534878 9 8 0.007323615 0.003843656 -0.039769960 10 6 0.039569409 0.047578903 -0.004590655 11 6 0.044291686 0.039622197 0.023875114 12 1 0.001530267 -0.001947059 0.000591770 13 1 -0.009969187 -0.020719566 0.007459263 14 1 -0.003109554 0.003807466 -0.001954339 15 6 -0.031334324 0.007898776 0.021392448 16 1 -0.019047792 0.004819509 0.006084048 17 6 -0.021199576 0.010194094 -0.028618206 18 1 -0.016560776 0.006003629 -0.010495279 19 1 -0.005490523 -0.018743194 -0.012611198 20 6 -0.033774602 0.050189559 0.005160730 21 1 0.000679335 -0.000937664 0.001053760 22 6 -0.034878468 0.057128385 -0.006840650 23 1 0.000226487 -0.000402424 -0.000980427 ------------------------------------------------------------------- Cartesian Forces: Max 0.067516100 RMS 0.024492669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052383993 RMS 0.013700878 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03218 0.00729 0.00730 0.00819 0.01104 Eigenvalues --- 0.01453 0.01935 0.01995 0.02059 0.02451 Eigenvalues --- 0.02642 0.03026 0.03418 0.03665 0.03774 Eigenvalues --- 0.04477 0.04674 0.05035 0.05246 0.05819 Eigenvalues --- 0.06099 0.06449 0.06895 0.07860 0.08804 Eigenvalues --- 0.08820 0.08884 0.09597 0.10742 0.11236 Eigenvalues --- 0.12192 0.12434 0.13732 0.14259 0.15960 Eigenvalues --- 0.15982 0.19348 0.20624 0.24994 0.24997 Eigenvalues --- 0.26159 0.30155 0.30516 0.30750 0.31072 Eigenvalues --- 0.32248 0.32348 0.32717 0.32719 0.33870 Eigenvalues --- 0.34050 0.34058 0.34283 0.34284 0.34285 Eigenvalues --- 0.34286 0.34814 0.35246 0.36480 0.38148 Eigenvalues --- 0.48052 0.87372 0.873921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07542 0.01136 -0.00592 0.00883 -0.00125 R6 R7 R8 R9 R10 1 -0.07157 -0.07360 0.00401 0.00196 0.00482 R11 R12 R13 R14 R15 1 0.00450 -0.00047 -0.01296 -0.07527 -0.00001 R16 R17 R18 R19 R20 1 -0.01205 -0.07039 0.00155 -0.00016 -0.00151 R21 R22 R23 R24 R25 1 -0.00004 0.00098 0.00039 0.03680 -0.00019 R26 R27 A1 A2 A3 1 0.34397 0.29754 0.03408 0.01297 0.01285 A4 A5 A6 A7 A8 1 0.03865 0.01049 0.00896 0.22944 0.19592 A9 A10 A11 A12 A13 1 -0.01219 -0.00571 0.00242 0.00332 -0.00570 A14 A15 A16 A17 A18 1 0.00158 0.00415 0.01838 -0.00333 -0.11428 A19 A20 A21 A22 A23 1 0.01077 0.00964 0.01988 -0.01073 0.00978 A24 A25 A26 A27 A28 1 -0.09130 0.01252 0.00796 0.01741 0.00931 A29 A30 A31 A32 A33 1 -0.00861 0.00856 -0.00577 -0.00086 -0.00349 A34 A35 A36 A37 A38 1 0.00867 -0.00708 0.00826 -0.00563 -0.00055 A39 A40 A41 A42 A43 1 -0.00447 -0.00094 0.01416 -0.01308 0.01305 A44 A45 A46 A47 A48 1 0.00052 -0.01376 -0.01595 -0.17634 0.01236 A49 A50 A51 A52 A53 1 -0.02280 -0.15666 0.01975 -0.00608 -0.03490 A54 A55 A56 A57 D1 1 -0.06033 -0.01932 -0.02758 -0.04875 -0.00864 D2 D3 D4 D5 D6 1 -0.21017 0.20490 0.00337 0.16094 -0.07832 D7 D8 D9 D10 D11 1 -0.01520 -0.01762 0.18793 0.18550 -0.17669 D12 D13 D14 D15 D16 1 0.04599 0.00973 0.01195 -0.17619 -0.17396 D17 D18 D19 D20 D21 1 -0.00694 -0.01503 -0.03041 0.02529 0.03842 D22 D23 D24 D25 D26 1 0.04562 0.02098 0.02317 -0.01906 -0.02105 D27 D28 D29 D30 D31 1 0.02555 0.01905 0.01363 0.00814 0.00165 D32 D33 D34 D35 D36 1 -0.00377 -0.10871 -0.11521 -0.12063 0.05875 D37 D38 D39 D40 D41 1 0.06200 0.00710 0.01035 0.12417 0.12742 D42 D43 D44 D45 D46 1 0.02132 0.01427 0.00956 0.01234 0.00528 D47 D48 D49 D50 D51 1 0.00057 0.11932 0.11226 0.10756 -0.07829 D52 D53 D54 D55 D56 1 -0.08223 -0.00861 -0.01254 -0.11726 -0.12119 D57 D58 D59 D60 D61 1 -0.00121 0.00653 0.01502 -0.01840 -0.01066 D62 D63 D64 D65 D66 1 -0.00217 -0.00926 -0.00153 0.00697 -0.00682 D67 D68 D69 D70 D71 1 -0.00331 -0.00314 0.00036 -0.22653 -0.01299 D72 D73 D74 D75 D76 1 0.21995 0.01842 0.00206 -0.01477 -0.01719 D77 D78 D79 D80 D81 1 0.00246 0.01346 -0.01154 -0.01738 -0.00638 D82 D83 D84 D85 D86 1 -0.03138 0.01749 0.02849 0.00349 0.00289 D87 D88 D89 D90 D91 1 0.00511 -0.00800 -0.01554 -0.00053 0.04001 D92 D93 D94 D95 D96 1 0.03246 0.04747 -0.01746 -0.02500 -0.00999 D97 D98 D99 D100 D101 1 -0.01803 -0.02453 -0.02995 0.04348 0.04673 D102 D103 D104 D105 D106 1 0.04841 0.04135 0.03665 -0.05556 -0.05950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06796 -0.07542 -0.02809 -0.03218 2 R2 -0.00402 0.01136 -0.00119 0.00729 3 R3 -0.00274 -0.00592 0.00120 0.00730 4 R4 -0.00138 0.00883 0.00467 0.00819 5 R5 -0.00183 -0.00125 -0.00276 0.01104 6 R6 0.29170 -0.07157 -0.00032 0.01453 7 R7 0.28242 -0.07360 0.00873 0.01935 8 R8 -0.05194 0.00401 -0.00235 0.01995 9 R9 -0.05226 0.00196 0.00314 0.02059 10 R10 -0.01672 0.00482 -0.00711 0.02451 11 R11 -0.01681 0.00450 -0.00033 0.02642 12 R12 0.00509 -0.00047 -0.00444 0.03026 13 R13 0.05332 -0.01296 0.03228 0.03418 14 R14 0.03484 -0.07527 0.02607 0.03665 15 R15 0.00566 -0.00001 0.00144 0.03774 16 R16 0.05478 -0.01205 0.00005 0.04477 17 R17 0.03571 -0.07039 -0.00753 0.04674 18 R18 0.02144 0.00155 -0.00042 0.05035 19 R19 0.02103 -0.00016 -0.00792 0.05246 20 R20 0.05212 -0.00151 -0.00624 0.05819 21 R21 0.02100 -0.00004 0.00937 0.06099 22 R22 0.02133 0.00098 0.02514 0.06449 23 R23 -0.00149 0.00039 0.00507 0.06895 24 R24 -0.02233 0.03680 0.00637 0.07860 25 R25 -0.00148 -0.00019 -0.00058 0.08804 26 R26 -0.07714 0.34397 0.00368 0.08820 27 R27 -0.05356 0.29754 -0.00173 0.08884 28 A1 -0.01457 0.03408 0.05975 0.09597 29 A2 -0.02377 0.01297 -0.00286 0.10742 30 A3 -0.00728 0.01285 0.02935 0.11236 31 A4 -0.01038 0.03865 0.09549 0.12192 32 A5 -0.02530 0.01049 0.02675 0.12434 33 A6 -0.01256 0.00896 0.00550 0.13732 34 A7 -0.18276 0.22944 -0.00155 0.14259 35 A8 -0.15667 0.19592 -0.00035 0.15960 36 A9 0.01208 -0.01219 -0.00306 0.15982 37 A10 0.01811 -0.00571 0.00055 0.19348 38 A11 0.02354 0.00242 0.01876 0.20624 39 A12 -0.04170 0.00332 0.03551 0.24994 40 A13 0.01884 -0.00570 0.01128 0.24997 41 A14 0.02282 0.00158 -0.02107 0.26159 42 A15 -0.04172 0.00415 -0.00194 0.30155 43 A16 -0.02273 0.01838 -0.00100 0.30516 44 A17 0.03682 -0.00333 -0.03050 0.30750 45 A18 0.13318 -0.11428 0.00198 0.31072 46 A19 -0.02168 0.01077 0.00635 0.32248 47 A20 -0.02007 0.00964 0.00464 0.32348 48 A21 -0.01728 0.01988 0.00288 0.32717 49 A22 0.01403 -0.01073 -0.00058 0.32719 50 A23 0.01722 0.00978 -0.08922 0.33870 51 A24 0.11690 -0.09130 -0.00122 0.34050 52 A25 -0.02267 0.01252 -0.00107 0.34058 53 A26 -0.01933 0.00796 0.03626 0.34283 54 A27 -0.01881 0.01741 0.00959 0.34284 55 A28 0.01018 0.00931 0.00482 0.34285 56 A29 0.00631 -0.00861 0.00962 0.34286 57 A30 -0.02937 0.00856 -0.00364 0.34814 58 A31 -0.00882 -0.00577 0.00136 0.35246 59 A32 0.00877 -0.00086 0.02454 0.36480 60 A33 0.01355 -0.00349 0.03996 0.38148 61 A34 -0.02688 0.00867 0.00337 0.48052 62 A35 0.00522 -0.00708 -0.05257 0.87372 63 A36 0.00948 0.00826 -0.00378 0.87392 64 A37 0.01292 -0.00563 0.000001000.00000 65 A38 0.00783 -0.00055 0.000001000.00000 66 A39 -0.00807 -0.00447 0.000001000.00000 67 A40 -0.00345 -0.00094 0.000001000.00000 68 A41 -0.01047 0.01416 0.000001000.00000 69 A42 0.01344 -0.01308 0.000001000.00000 70 A43 -0.01135 0.01305 0.000001000.00000 71 A44 -0.00317 0.00052 0.000001000.00000 72 A45 0.01382 -0.01376 0.000001000.00000 73 A46 -0.02197 -0.01595 0.000001000.00000 74 A47 0.17581 -0.17634 0.000001000.00000 75 A48 -0.00413 0.01236 0.000001000.00000 76 A49 0.00394 -0.02280 0.000001000.00000 77 A50 0.16137 -0.15666 0.000001000.00000 78 A51 -0.02029 0.01975 0.000001000.00000 79 A52 -0.01665 -0.00608 0.000001000.00000 80 A53 0.04423 -0.03490 0.000001000.00000 81 A54 0.12571 -0.06033 0.000001000.00000 82 A55 0.00523 -0.01932 0.000001000.00000 83 A56 0.03199 -0.02758 0.000001000.00000 84 A57 0.11941 -0.04875 0.000001000.00000 85 D1 -0.00589 -0.00864 0.000001000.00000 86 D2 0.16399 -0.21017 0.000001000.00000 87 D3 -0.16892 0.20490 0.000001000.00000 88 D4 0.00096 0.00337 0.000001000.00000 89 D5 -0.09909 0.16094 0.000001000.00000 90 D6 0.08581 -0.07832 0.000001000.00000 91 D7 -0.00346 -0.01520 0.000001000.00000 92 D8 0.00183 -0.01762 0.000001000.00000 93 D9 -0.15641 0.18793 0.000001000.00000 94 D10 -0.15112 0.18550 0.000001000.00000 95 D11 0.14003 -0.17669 0.000001000.00000 96 D12 -0.04864 0.04599 0.000001000.00000 97 D13 0.00177 0.00973 0.000001000.00000 98 D14 -0.00334 0.01195 0.000001000.00000 99 D15 0.15216 -0.17619 0.000001000.00000 100 D16 0.14706 -0.17396 0.000001000.00000 101 D17 0.00046 -0.00694 0.000001000.00000 102 D18 0.01859 -0.01503 0.000001000.00000 103 D19 0.01678 -0.03041 0.000001000.00000 104 D20 -0.00917 0.02529 0.000001000.00000 105 D21 -0.03594 0.03842 0.000001000.00000 106 D22 -0.02480 0.04562 0.000001000.00000 107 D23 0.00465 0.02098 0.000001000.00000 108 D24 0.00035 0.02317 0.000001000.00000 109 D25 -0.00396 -0.01906 0.000001000.00000 110 D26 0.00003 -0.02105 0.000001000.00000 111 D27 -0.00972 0.02555 0.000001000.00000 112 D28 -0.01144 0.01905 0.000001000.00000 113 D29 -0.00897 0.01363 0.000001000.00000 114 D30 -0.00674 0.00814 0.000001000.00000 115 D31 -0.00846 0.00165 0.000001000.00000 116 D32 -0.00599 -0.00377 0.000001000.00000 117 D33 0.16591 -0.10871 0.000001000.00000 118 D34 0.16419 -0.11521 0.000001000.00000 119 D35 0.16666 -0.12063 0.000001000.00000 120 D36 -0.04268 0.05875 0.000001000.00000 121 D37 -0.05366 0.06200 0.000001000.00000 122 D38 0.00999 0.00710 0.000001000.00000 123 D39 -0.00099 0.01035 0.000001000.00000 124 D40 -0.16295 0.12417 0.000001000.00000 125 D41 -0.17393 0.12742 0.000001000.00000 126 D42 -0.02069 0.02132 0.000001000.00000 127 D43 -0.01806 0.01427 0.000001000.00000 128 D44 -0.01993 0.00956 0.000001000.00000 129 D45 0.00813 0.01234 0.000001000.00000 130 D46 0.01075 0.00528 0.000001000.00000 131 D47 0.00889 0.00057 0.000001000.00000 132 D48 -0.16515 0.11932 0.000001000.00000 133 D49 -0.16252 0.11226 0.000001000.00000 134 D50 -0.16439 0.10756 0.000001000.00000 135 D51 0.08311 -0.07829 0.000001000.00000 136 D52 0.07003 -0.08223 0.000001000.00000 137 D53 -0.00049 -0.00861 0.000001000.00000 138 D54 -0.01358 -0.01254 0.000001000.00000 139 D55 0.17456 -0.11726 0.000001000.00000 140 D56 0.16147 -0.12119 0.000001000.00000 141 D57 -0.00078 -0.00121 0.000001000.00000 142 D58 0.00105 0.00653 0.000001000.00000 143 D59 -0.00040 0.01502 0.000001000.00000 144 D60 -0.00104 -0.01840 0.000001000.00000 145 D61 0.00079 -0.01066 0.000001000.00000 146 D62 -0.00066 -0.00217 0.000001000.00000 147 D63 -0.00255 -0.00926 0.000001000.00000 148 D64 -0.00072 -0.00153 0.000001000.00000 149 D65 -0.00217 0.00697 0.000001000.00000 150 D66 -0.00211 -0.00682 0.000001000.00000 151 D67 0.01183 -0.00331 0.000001000.00000 152 D68 -0.01380 -0.00314 0.000001000.00000 153 D69 0.00014 0.00036 0.000001000.00000 154 D70 0.20507 -0.22653 0.000001000.00000 155 D71 0.04205 -0.01299 0.000001000.00000 156 D72 -0.21258 0.21995 0.000001000.00000 157 D73 -0.04270 0.01842 0.000001000.00000 158 D74 -0.00162 0.00206 0.000001000.00000 159 D75 0.05094 -0.01477 0.000001000.00000 160 D76 0.05623 -0.01719 0.000001000.00000 161 D77 0.01077 0.00246 0.000001000.00000 162 D78 0.01647 0.01346 0.000001000.00000 163 D79 0.03964 -0.01154 0.000001000.00000 164 D80 -0.00915 -0.01738 0.000001000.00000 165 D81 -0.00345 -0.00638 0.000001000.00000 166 D82 0.01971 -0.03138 0.000001000.00000 167 D83 -0.04676 0.01749 0.000001000.00000 168 D84 -0.04106 0.02849 0.000001000.00000 169 D85 -0.01790 0.00349 0.000001000.00000 170 D86 -0.03099 0.00289 0.000001000.00000 171 D87 -0.03610 0.00511 0.000001000.00000 172 D88 -0.00623 -0.00800 0.000001000.00000 173 D89 -0.01358 -0.01554 0.000001000.00000 174 D90 -0.02368 -0.00053 0.000001000.00000 175 D91 -0.01430 0.04001 0.000001000.00000 176 D92 -0.02166 0.03246 0.000001000.00000 177 D93 -0.03175 0.04747 0.000001000.00000 178 D94 0.04089 -0.01746 0.000001000.00000 179 D95 0.03354 -0.02500 0.000001000.00000 180 D96 0.02344 -0.00999 0.000001000.00000 181 D97 -0.00650 -0.01803 0.000001000.00000 182 D98 -0.00822 -0.02453 0.000001000.00000 183 D99 -0.00574 -0.02995 0.000001000.00000 184 D100 -0.03272 0.04348 0.000001000.00000 185 D101 -0.04370 0.04673 0.000001000.00000 186 D102 -0.00951 0.04841 0.000001000.00000 187 D103 -0.00688 0.04135 0.000001000.00000 188 D104 -0.00874 0.03665 0.000001000.00000 189 D105 0.06677 -0.05556 0.000001000.00000 190 D106 0.05369 -0.05950 0.000001000.00000 RFO step: Lambda0=1.628505641D-02 Lambda=-1.16621059D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.02776968 RMS(Int)= 0.00035446 Iteration 2 RMS(Cart)= 0.00023645 RMS(Int)= 0.00022107 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69099 0.01489 0.00000 -0.00383 -0.00335 2.68765 R2 2.02595 0.00826 0.00000 0.00756 0.00747 2.03342 R3 2.81512 -0.01347 0.00000 -0.01090 -0.01090 2.80422 R4 2.03968 0.00752 0.00000 0.00662 0.00659 2.04627 R5 2.81818 -0.01155 0.00000 -0.00818 -0.00819 2.80999 R6 3.08490 0.05238 0.00000 0.06300 0.06357 3.14847 R7 3.09447 0.04970 0.00000 0.05719 0.05764 3.15211 R8 2.76486 -0.04477 0.00000 -0.03356 -0.03355 2.73131 R9 2.76397 -0.04555 0.00000 -0.03434 -0.03433 2.72964 R10 2.33198 -0.03725 0.00000 -0.01179 -0.01179 2.32019 R11 2.33163 -0.03784 0.00000 -0.01205 -0.01205 2.31958 R12 2.08789 0.00050 0.00000 0.00029 0.00029 2.08819 R13 2.77286 0.04169 0.00000 0.02819 0.02818 2.80104 R14 2.71901 0.01942 0.00000 -0.00369 -0.00392 2.71509 R15 2.09010 0.00186 0.00000 0.00143 0.00143 2.09153 R16 2.77885 0.04075 0.00000 0.02797 0.02800 2.80686 R17 2.72300 0.02003 0.00000 -0.00286 -0.00314 2.71986 R18 2.08119 0.02162 0.00000 0.01627 0.01627 2.09746 R19 2.07946 0.02038 0.00000 0.01500 0.01500 2.09446 R20 2.77457 0.04438 0.00000 0.03376 0.03379 2.80836 R21 2.07933 0.02031 0.00000 0.01497 0.01497 2.09430 R22 2.08070 0.02125 0.00000 0.01587 0.01587 2.09657 R23 2.07586 0.00037 0.00000 0.00041 0.00041 2.07627 R24 2.58427 0.00160 0.00000 0.00673 0.00620 2.59047 R25 2.07550 0.00021 0.00000 0.00018 0.00018 2.07568 R26 3.60477 0.04314 0.00000 0.14017 0.13990 3.74467 R27 3.46888 0.04176 0.00000 0.12554 0.12534 3.59422 A1 2.22391 0.00779 0.00000 0.01775 0.01676 2.24067 A2 1.89494 -0.01206 0.00000 -0.00698 -0.00710 1.88785 A3 2.12195 0.00325 0.00000 0.00365 0.00355 2.12550 A4 2.25545 0.00973 0.00000 0.02105 0.02035 2.27579 A5 1.88949 -0.01372 0.00000 -0.01011 -0.01016 1.87933 A6 2.09225 0.00237 0.00000 0.00153 0.00145 2.09371 A7 1.52064 -0.00260 0.00000 0.04857 0.04820 1.56884 A8 1.43548 -0.00119 0.00000 0.04213 0.04180 1.47728 A9 1.88356 0.00683 0.00000 -0.00039 -0.00032 1.88324 A10 1.87726 0.00925 0.00000 0.00822 0.00826 1.88553 A11 2.27239 0.01424 0.00000 0.01301 0.01299 2.28539 A12 2.13347 -0.02348 0.00000 -0.02123 -0.02125 2.11222 A13 1.87949 0.00968 0.00000 0.00919 0.00921 1.88870 A14 2.27021 0.01365 0.00000 0.01200 0.01199 2.28219 A15 2.13339 -0.02333 0.00000 -0.02120 -0.02122 2.11217 A16 1.66181 -0.00436 0.00000 -0.00333 -0.00318 1.65863 A17 1.39507 0.00496 0.00000 0.01138 0.01106 1.40613 A18 1.98427 0.01724 0.00000 0.00211 0.00210 1.98637 A19 2.05417 -0.00212 0.00000 -0.00021 -0.00023 2.05394 A20 2.05362 -0.00549 0.00000 -0.00723 -0.00735 2.04626 A21 2.11004 0.00069 0.00000 0.00403 0.00418 2.11421 A22 1.52446 0.00009 0.00000 -0.00391 -0.00368 1.52079 A23 1.46775 0.00104 0.00000 0.00943 0.00904 1.47680 A24 2.05309 0.01660 0.00000 0.00703 0.00698 2.06007 A25 2.05100 -0.00254 0.00000 -0.00121 -0.00125 2.04975 A26 2.06176 -0.00595 0.00000 -0.00839 -0.00854 2.05322 A27 2.10263 0.00124 0.00000 0.00461 0.00475 2.10739 A28 1.89171 0.00610 0.00000 0.00997 0.01003 1.90174 A29 1.87805 0.00206 0.00000 0.00018 0.00024 1.87829 A30 2.02651 -0.01096 0.00000 -0.00997 -0.01013 2.01638 A31 1.88402 -0.00498 0.00000 -0.00900 -0.00903 1.87498 A32 1.87656 0.00171 0.00000 0.00100 0.00096 1.87751 A33 1.90272 0.00615 0.00000 0.00751 0.00768 1.91040 A34 2.03770 -0.00954 0.00000 -0.00870 -0.00881 2.02889 A35 1.87246 0.00103 0.00000 -0.00070 -0.00065 1.87180 A36 1.88936 0.00603 0.00000 0.00976 0.00981 1.89917 A37 1.90049 0.00609 0.00000 0.00711 0.00726 1.90775 A38 1.87233 0.00085 0.00000 0.00015 0.00009 1.87241 A39 1.88698 -0.00441 0.00000 -0.00795 -0.00797 1.87901 A40 2.08243 -0.00257 0.00000 -0.00165 -0.00168 2.08076 A41 2.08333 0.00312 0.00000 0.00364 0.00359 2.08692 A42 2.11642 -0.00092 0.00000 -0.00263 -0.00267 2.11375 A43 2.08029 0.00076 0.00000 0.00006 -0.00006 2.08023 A44 2.08371 -0.00134 0.00000 0.00026 0.00024 2.08396 A45 2.11772 0.00008 0.00000 -0.00131 -0.00135 2.11637 A46 1.98777 -0.00543 0.00000 -0.01631 -0.01603 1.97173 A47 1.02499 0.00804 0.00000 -0.02638 -0.02625 0.99873 A48 2.01039 0.00763 0.00000 0.00689 0.00673 2.01711 A49 1.89191 0.00074 0.00000 -0.00805 -0.00783 1.88408 A50 1.08416 0.00730 0.00000 -0.02263 -0.02251 1.06165 A51 2.07470 0.00394 0.00000 0.00413 0.00402 2.07872 A52 1.98985 -0.00634 0.00000 -0.01199 -0.01175 1.97810 A53 1.67167 0.00242 0.00000 -0.00222 -0.00238 1.66929 A54 1.38906 0.02273 0.00000 0.02463 0.02441 1.41347 A55 1.90145 -0.00266 0.00000 -0.00956 -0.00935 1.89210 A56 1.71867 -0.00081 0.00000 -0.00410 -0.00429 1.71438 A57 1.43614 0.02289 0.00000 0.02781 0.02764 1.46377 D1 -0.01578 -0.00179 0.00000 -0.00655 -0.00661 -0.02239 D2 -2.82887 0.00430 0.00000 -0.04870 -0.04918 -2.87805 D3 2.81696 -0.00546 0.00000 0.04428 0.04468 2.86164 D4 0.00387 0.00062 0.00000 0.00212 0.00210 0.00597 D5 -1.70310 0.00580 0.00000 0.04946 0.05005 -1.65305 D6 1.78352 0.01211 0.00000 -0.00615 -0.00626 1.77726 D7 -0.00655 -0.00187 0.00000 -0.00681 -0.00673 -0.01328 D8 -3.13667 -0.00221 0.00000 -0.00748 -0.00737 3.13915 D9 2.84774 -0.00411 0.00000 0.04361 0.04346 2.89119 D10 -0.28238 -0.00444 0.00000 0.04295 0.04282 -0.23956 D11 1.59983 0.00195 0.00000 -0.03994 -0.04059 1.55924 D12 -1.90291 -0.00701 0.00000 0.00518 0.00517 -1.89774 D13 0.00024 0.00079 0.00000 0.00329 0.00321 0.00345 D14 3.12646 0.00068 0.00000 0.00202 0.00187 3.12833 D15 -2.84898 0.00418 0.00000 -0.03885 -0.03861 -2.88759 D16 0.27725 0.00407 0.00000 -0.04012 -0.03995 0.23730 D17 -2.20601 -0.00012 0.00000 -0.00315 -0.00349 -2.20950 D18 2.03086 0.00131 0.00000 -0.00357 -0.00386 2.02700 D19 -0.05386 -0.00220 0.00000 -0.01267 -0.01306 -0.06692 D20 2.24275 0.00145 0.00000 0.01006 0.01034 2.25309 D21 -1.98067 -0.00125 0.00000 0.00838 0.00861 -1.97205 D22 0.13854 0.00404 0.00000 0.02025 0.02061 0.15915 D23 0.00662 0.00241 0.00000 0.00880 0.00869 0.01531 D24 3.13785 0.00299 0.00000 0.00965 0.00950 -3.13583 D25 -0.00431 -0.00198 0.00000 -0.00750 -0.00739 -0.01170 D26 -3.13200 -0.00224 0.00000 -0.00668 -0.00653 -3.13852 D27 0.54399 -0.00250 0.00000 0.00216 0.00215 0.54613 D28 2.57722 -0.00408 0.00000 -0.00315 -0.00313 2.57409 D29 -1.56920 -0.00196 0.00000 -0.00003 0.00014 -1.56905 D30 -1.03786 -0.00048 0.00000 -0.00002 -0.00004 -1.03790 D31 0.99537 -0.00206 0.00000 -0.00532 -0.00531 0.99005 D32 3.13214 0.00006 0.00000 -0.00221 -0.00204 3.13010 D33 2.49305 0.02048 0.00000 0.01133 0.01124 2.50429 D34 -1.75690 0.01890 0.00000 0.00603 0.00596 -1.75094 D35 0.37987 0.02102 0.00000 0.00914 0.00923 0.38910 D36 -1.86782 0.00204 0.00000 0.02325 0.02308 -1.84474 D37 1.22618 -0.00670 0.00000 0.00805 0.00763 1.23382 D38 0.05209 0.00510 0.00000 0.01565 0.01561 0.06769 D39 -3.13709 -0.00364 0.00000 0.00045 0.00016 -3.13693 D40 2.80448 -0.01512 0.00000 0.00581 0.00590 2.81038 D41 -0.38470 -0.02387 0.00000 -0.00939 -0.00955 -0.39425 D42 1.69896 0.00006 0.00000 0.00665 0.00643 1.70539 D43 -2.44709 0.00231 0.00000 0.00944 0.00939 -2.43770 D44 -0.41454 0.00077 0.00000 0.00476 0.00473 -0.40981 D45 -3.12000 0.00113 0.00000 0.00744 0.00727 -3.11273 D46 -0.98286 0.00338 0.00000 0.01023 0.01023 -0.97263 D47 1.04969 0.00184 0.00000 0.00555 0.00557 1.05526 D48 -0.37269 -0.02039 0.00000 -0.00836 -0.00847 -0.38116 D49 1.76445 -0.01813 0.00000 -0.00557 -0.00551 1.75894 D50 -2.48618 -0.01968 0.00000 -0.01025 -0.01017 -2.49636 D51 -1.35606 0.01025 0.00000 -0.00697 -0.00656 -1.36262 D52 1.72837 0.00054 0.00000 -0.02638 -0.02621 1.70216 D53 3.13389 0.00298 0.00000 -0.00102 -0.00073 3.13316 D54 -0.06487 -0.00673 0.00000 -0.02042 -0.02037 -0.08525 D55 0.38895 0.02385 0.00000 0.01327 0.01343 0.40238 D56 -2.80981 0.01415 0.00000 -0.00613 -0.00622 -2.81603 D57 -0.00561 -0.00058 0.00000 -0.00170 -0.00169 -0.00730 D58 -2.12812 -0.00005 0.00000 -0.00027 -0.00034 -2.12845 D59 2.11685 0.00152 0.00000 0.00531 0.00523 2.12207 D60 -2.12686 -0.00248 0.00000 -0.00873 -0.00864 -2.13550 D61 2.03382 -0.00194 0.00000 -0.00731 -0.00729 2.02653 D62 -0.00441 -0.00038 0.00000 -0.00173 -0.00172 -0.00613 D63 2.11813 -0.00077 0.00000 -0.00260 -0.00253 2.11560 D64 -0.00438 -0.00023 0.00000 -0.00118 -0.00118 -0.00556 D65 -2.04260 0.00133 0.00000 0.00441 0.00438 -2.03822 D66 -0.00692 -0.00033 0.00000 -0.00319 -0.00320 -0.01013 D67 -3.09020 0.00962 0.00000 0.01655 0.01676 -3.07343 D68 3.08613 -0.00929 0.00000 -0.01867 -0.01892 3.06721 D69 0.00286 0.00066 0.00000 0.00107 0.00105 0.00391 D70 1.18173 0.00856 0.00000 -0.04100 -0.04167 1.14005 D71 -2.26872 0.00488 0.00000 0.00983 0.00961 -2.25910 D72 -1.20113 -0.00980 0.00000 0.03452 0.03517 -1.16596 D73 2.26897 -0.00371 0.00000 -0.00763 -0.00741 2.26156 D74 -0.00362 0.00055 0.00000 0.00008 0.00010 -0.00352 D75 -2.25908 0.00996 0.00000 0.01609 0.01594 -2.24314 D76 0.89398 0.00962 0.00000 0.01543 0.01531 0.90929 D77 -3.10817 0.00825 0.00000 0.01062 0.01064 -3.09753 D78 1.01408 0.01194 0.00000 0.01723 0.01716 1.03124 D79 -1.08743 0.01140 0.00000 0.01256 0.01222 -1.07522 D80 1.07071 -0.00460 0.00000 -0.01346 -0.01342 1.05729 D81 -1.09023 -0.00091 0.00000 -0.00684 -0.00690 -1.09713 D82 3.09144 -0.00146 0.00000 -0.01152 -0.01184 3.07961 D83 -0.90228 -0.00701 0.00000 -0.00799 -0.00789 -0.91016 D84 -3.06322 -0.00332 0.00000 -0.00137 -0.00137 -3.06458 D85 1.11846 -0.00386 0.00000 -0.00604 -0.00631 1.11215 D86 2.16718 -0.00735 0.00000 -0.01362 -0.01344 2.15374 D87 -0.98978 -0.00747 0.00000 -0.01489 -0.01478 -1.00456 D88 3.12316 -0.00793 0.00000 -0.00957 -0.00953 3.11363 D89 -1.01291 -0.01228 0.00000 -0.01684 -0.01674 -1.02965 D90 1.07827 -0.00881 0.00000 -0.00926 -0.00894 1.06933 D91 -0.97293 0.00302 0.00000 0.01683 0.01680 -0.95614 D92 1.17418 -0.00133 0.00000 0.00956 0.00959 1.18377 D93 -3.01782 0.00214 0.00000 0.01714 0.01738 -3.00043 D94 0.95740 0.00729 0.00000 0.00835 0.00828 0.96568 D95 3.10451 0.00294 0.00000 0.00108 0.00107 3.10558 D96 -1.08749 0.00641 0.00000 0.00866 0.00887 -1.07862 D97 1.07397 -0.00744 0.00000 -0.01610 -0.01591 1.05806 D98 3.10720 -0.00902 0.00000 -0.02141 -0.02119 3.08601 D99 -1.03921 -0.00690 0.00000 -0.01829 -0.01792 -1.05713 D100 -1.89855 0.00117 0.00000 0.01718 0.01703 -1.88152 D101 1.19545 -0.00758 0.00000 0.00197 0.00159 1.19704 D102 1.12821 0.00595 0.00000 0.02217 0.02183 1.15004 D103 -3.01783 0.00821 0.00000 0.02496 0.02479 -2.99304 D104 -0.98528 0.00666 0.00000 0.02028 0.02013 -0.96516 D105 -1.27478 0.01166 0.00000 0.00233 0.00263 -1.27215 D106 1.80965 0.00196 0.00000 -0.01708 -0.01702 1.79263 Item Value Threshold Converged? Maximum Force 0.052384 0.000450 NO RMS Force 0.013701 0.000300 NO Maximum Displacement 0.118573 0.001800 NO RMS Displacement 0.027736 0.001200 NO Predicted change in Energy=-3.075134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393690 -1.063887 0.189004 2 6 0 1.601743 -0.935143 -1.212035 3 1 0 0.579955 -1.546028 0.702067 4 1 0 1.013908 -1.299687 -2.045161 5 8 0 3.652540 -0.420158 -0.130657 6 6 0 2.665824 -0.733539 0.877914 7 6 0 3.016372 -0.528381 -1.422960 8 8 0 3.642961 -0.313742 -2.456396 9 8 0 2.951288 -0.708349 2.071793 10 6 0 -0.204657 -0.081562 0.827001 11 6 0 0.210953 0.156399 -1.913295 12 1 0 -0.347086 -0.140943 1.921194 13 1 0 -1.143964 -1.883359 0.219242 14 1 0 0.381871 0.285610 -2.999145 15 6 0 -1.172209 -0.802963 -0.033510 16 1 0 -2.185765 -0.430114 0.215709 17 6 0 -0.944854 -0.678386 -1.496842 18 1 0 -1.848831 -0.248876 -1.972838 19 1 0 -0.808428 -1.703875 -1.897661 20 6 0 0.555015 1.028436 0.321936 21 1 0 1.014772 1.730623 1.030975 22 6 0 0.756336 1.151911 -1.028383 23 1 0 1.385095 1.952980 -1.440017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422241 0.000000 3 H 1.076039 2.254111 0.000000 4 H 2.278448 1.082839 2.792178 0.000000 5 O 2.370437 2.374943 3.376654 3.376577 0.000000 6 C 1.483931 2.353889 2.245420 3.404954 1.445348 7 C 2.349103 1.486983 3.389317 2.234257 1.444461 8 O 3.552474 2.470049 4.569072 2.837801 2.328191 9 O 2.469294 3.557560 2.863752 4.588293 2.329291 10 C 1.981594 2.854706 1.666098 3.349335 3.988699 11 C 2.703262 1.901979 3.142377 1.668026 3.918512 12 H 2.623473 3.774363 2.078447 4.350513 4.503894 13 H 2.666859 3.238298 1.821759 3.181919 5.026911 14 H 3.606828 2.484368 4.134381 1.955178 4.407221 15 C 2.588712 3.016819 2.040416 3.012073 4.840886 16 H 3.635228 4.079059 3.021757 4.013178 5.848579 17 C 2.908517 2.575304 2.813013 2.126833 4.803037 18 H 3.981425 3.599478 3.838843 3.050362 5.804140 19 H 3.100497 2.621060 2.951459 1.872441 4.966937 20 C 2.258066 2.702655 2.602496 3.351699 3.449336 21 H 2.943090 3.532978 3.321699 4.318031 3.596257 22 C 2.607300 2.259255 3.210054 2.666555 3.415451 23 H 3.428596 2.905196 4.180889 3.329237 3.533768 6 7 8 9 10 6 C 0.000000 7 C 2.336449 0.000000 8 O 3.499806 1.227466 0.000000 9 O 1.227792 3.499989 4.597676 0.000000 10 C 2.944032 3.954364 5.063473 3.449979 0.000000 11 C 3.822202 2.929117 3.506375 4.913059 2.781830 12 H 3.243028 4.758815 5.925675 3.350209 1.105020 13 H 4.033660 4.673455 5.704155 4.645824 2.120882 14 H 4.613750 3.176087 3.359837 5.770985 3.888216 15 C 3.945378 4.421557 5.412538 4.630818 1.482247 16 H 4.905966 5.455009 6.413091 5.469166 2.102370 17 C 4.321978 3.964753 4.701250 5.283557 2.510844 18 H 5.361323 4.904149 5.513420 6.293751 3.251216 19 H 4.551461 4.029419 4.696756 5.557257 3.228037 20 C 2.805206 3.395087 4.365315 3.438102 1.436763 21 H 2.970100 3.889897 4.821676 3.283593 2.193770 22 C 3.291661 2.843736 3.538355 4.229595 2.426400 23 H 3.772328 2.969598 3.356935 4.676371 3.435993 11 12 13 14 15 11 C 0.000000 12 H 3.886274 0.000000 13 H 3.247172 2.562747 0.000000 14 H 1.106788 4.992300 4.170206 0.000000 15 C 2.523312 2.222604 1.109927 3.520674 0.000000 16 H 3.258974 2.524488 1.788096 4.176159 1.108343 17 C 1.485324 3.511288 2.106312 2.224051 1.486119 18 H 2.100119 4.174970 2.823755 2.512969 2.127398 19 H 2.121320 4.152018 2.150832 2.566735 2.102151 20 C 2.423857 2.176892 3.372777 3.407542 2.542374 21 H 3.434098 2.479900 4.287180 4.327874 3.512132 22 C 1.439291 3.404265 3.792173 2.185087 2.920718 23 H 2.197796 4.322349 4.885364 2.493484 4.014135 16 17 18 19 20 16 H 0.000000 17 C 2.129397 0.000000 18 H 2.221736 1.108254 0.000000 19 H 2.825926 1.109457 1.790282 0.000000 20 C 3.106530 2.910464 3.560335 3.775064 0.000000 21 H 3.946755 4.004162 4.597992 4.867930 1.098717 22 C 3.564622 2.542340 3.105011 3.370408 1.370816 23 H 4.601261 3.515107 3.948461 4.288773 2.155990 21 22 23 21 H 0.000000 22 C 2.154681 0.000000 23 H 2.508462 1.098404 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 -0.126508 0.663413 -0.691616 2 6 0 -0.221363 -0.755479 -0.668893 3 1 0 0.618620 1.275629 -1.168936 4 1 0 0.406408 -1.508189 -1.129189 5 8 0 -2.316099 0.116131 0.033055 6 6 0 -1.426659 1.221234 -0.243849 7 6 0 -1.591612 -1.109172 -0.212343 8 8 0 -2.126059 -2.202682 -0.053360 9 8 0 -1.799146 2.383051 -0.106343 10 6 0 1.471070 1.347070 0.260787 11 6 0 1.276140 -1.427749 0.291869 12 1 0 1.527447 2.450386 0.284998 13 1 0 2.352732 0.958977 -1.628709 14 1 0 1.194617 -2.530512 0.339247 15 6 0 2.459318 0.625257 -0.575519 16 1 0 3.470285 0.924023 -0.233309 17 6 0 2.349693 -0.856744 -0.561142 18 1 0 3.309133 -1.291800 -0.217012 19 1 0 2.187498 -1.185402 -1.608315 20 6 0 0.813738 0.697816 1.361093 21 1 0 0.341396 1.310872 2.140987 22 6 0 0.721487 -0.669726 1.382427 23 1 0 0.170475 -1.191508 2.176544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835920 0.8628152 0.6240866 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.3510116010 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= 15.425811 Diff= 0.111D+02 RMSDP= 0.188D+00. It= 2 PL= 0.527D-01 DiagD=T ESCF= 2.557145 Diff=-0.129D+02 RMSDP= 0.521D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= 1.667975 Diff=-0.889D+00 RMSDP= 0.257D-02. It= 4 PL= 0.481D-02 DiagD=F ESCF= 1.520650 Diff=-0.147D+00 RMSDP= 0.479D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= 1.560285 Diff= 0.396D-01 RMSDP= 0.308D-03. It= 6 PL= 0.982D-03 DiagD=F ESCF= 1.558660 Diff=-0.162D-02 RMSDP= 0.484D-03. It= 7 PL= 0.269D-03 DiagD=F ESCF= 1.556035 Diff=-0.262D-02 RMSDP= 0.109D-03. It= 8 PL= 0.205D-03 DiagD=F ESCF= 1.557028 Diff= 0.993D-03 RMSDP= 0.839D-04. 3-point extrapolation. It= 9 PL= 0.145D-03 DiagD=F ESCF= 1.556918 Diff=-0.110D-03 RMSDP= 0.217D-03. It= 10 PL= 0.570D-03 DiagD=F ESCF= 1.556869 Diff=-0.491D-04 RMSDP= 0.960D-04. It= 11 PL= 0.160D-03 DiagD=F ESCF= 1.556968 Diff= 0.990D-04 RMSDP= 0.742D-04. It= 12 PL= 0.130D-03 DiagD=F ESCF= 1.556882 Diff=-0.857D-04 RMSDP= 0.240D-03. It= 13 PL= 0.145D-04 DiagD=F ESCF= 1.556369 Diff=-0.513D-03 RMSDP= 0.336D-05. It= 14 PL= 0.166D-04 DiagD=F ESCF= 1.556755 Diff= 0.386D-03 RMSDP= 0.248D-05. It= 15 PL= 0.702D-05 DiagD=F ESCF= 1.556755 Diff=-0.101D-06 RMSDP= 0.298D-05. It= 16 PL= 0.384D-05 DiagD=F ESCF= 1.556755 Diff=-0.110D-06 RMSDP= 0.113D-05. It= 17 PL= 0.264D-05 DiagD=F ESCF= 1.556755 Diff= 0.115D-07 RMSDP= 0.874D-06. 3-point extrapolation. It= 18 PL= 0.204D-05 DiagD=F ESCF= 1.556755 Diff=-0.120D-07 RMSDP= 0.264D-05. It= 19 PL= 0.878D-05 DiagD=F ESCF= 1.556755 Diff=-0.381D-08 RMSDP= 0.972D-06. It= 20 PL= 0.215D-05 DiagD=F ESCF= 1.556755 Diff= 0.799D-08 RMSDP= 0.752D-06. It= 21 PL= 0.170D-05 DiagD=F ESCF= 1.556755 Diff=-0.875D-08 RMSDP= 0.239D-05. It= 22 PL= 0.151D-06 DiagD=F ESCF= 1.556755 Diff=-0.509D-07 RMSDP= 0.477D-07. Energy= 0.057210803296 NIter= 23. Dipole moment= 2.816488 -0.155195 -0.407964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025988999 -0.028729838 0.008329969 2 6 0.012905608 -0.013479474 -0.005049842 3 1 0.022449597 -0.056066263 0.010530186 4 1 0.025975220 -0.054896578 -0.012057112 5 8 -0.024044143 -0.007487122 -0.005080013 6 6 0.006410883 0.003322219 -0.015937686 7 6 0.003176018 0.003609252 0.018105679 8 8 -0.000067132 -0.001537939 0.025386384 9 8 0.007832502 0.002970342 -0.024020576 10 6 0.023154343 0.051876192 -0.011524061 11 6 0.024910175 0.044053956 0.026971885 12 1 0.001680771 -0.003469710 -0.000542223 13 1 -0.007250736 -0.012862963 0.005809157 14 1 -0.002569401 0.001300236 -0.000291928 15 6 -0.017265129 0.009866828 0.015244587 16 1 -0.012208820 0.003461388 0.003783827 17 6 -0.010648676 0.011044214 -0.018584280 18 1 -0.010765234 0.003998342 -0.006604816 19 1 -0.003857165 -0.011528359 -0.009262459 20 6 -0.034081744 0.024739484 0.011323111 21 1 0.000555976 -0.000833286 0.000926015 22 6 -0.032320063 0.031006184 -0.016541969 23 1 0.000038152 -0.000357106 -0.000913837 ------------------------------------------------------------------- Cartesian Forces: Max 0.056066263 RMS 0.019053104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045112146 RMS 0.009819008 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.09120 0.00730 0.00731 0.00823 0.01089 Eigenvalues --- 0.01455 0.01949 0.01990 0.02057 0.02464 Eigenvalues --- 0.02617 0.02900 0.03485 0.03799 0.03883 Eigenvalues --- 0.04521 0.04927 0.05031 0.05285 0.05909 Eigenvalues --- 0.06144 0.06644 0.07040 0.07833 0.08736 Eigenvalues --- 0.08817 0.08834 0.10139 0.10872 0.11348 Eigenvalues --- 0.11881 0.12518 0.13741 0.14325 0.15929 Eigenvalues --- 0.15968 0.19373 0.20708 0.24865 0.24997 Eigenvalues --- 0.26445 0.30386 0.30487 0.31027 0.31190 Eigenvalues --- 0.32282 0.32391 0.32719 0.32721 0.34048 Eigenvalues --- 0.34058 0.34071 0.34284 0.34285 0.34286 Eigenvalues --- 0.34397 0.34810 0.35301 0.36750 0.43163 Eigenvalues --- 0.48394 0.87392 0.877331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11968 0.01783 0.00747 0.01320 0.01447 R6 R7 R8 R9 R10 1 -0.00437 -0.00601 0.00074 -0.00366 0.01526 R11 R12 R13 R14 R15 1 0.01550 -0.00650 -0.06316 -0.14743 -0.00821 R16 R17 R18 R19 R20 1 -0.06212 -0.14258 -0.00807 -0.00734 -0.02910 R21 R22 R23 R24 R25 1 -0.00698 -0.00781 0.00071 0.04759 -0.00031 R26 R27 A1 A2 A3 1 0.36748 0.32344 0.01937 0.01544 0.01186 A4 A5 A6 A7 A8 1 0.02251 0.01526 0.00925 0.21144 0.18019 A9 A10 A11 A12 A13 1 -0.01778 -0.00565 0.01922 -0.01353 -0.00753 A14 A15 A16 A17 A18 1 0.01834 -0.01078 0.01209 -0.00052 -0.12302 A19 A20 A21 A22 A23 1 0.01357 0.01981 0.01250 -0.01065 0.01098 A24 A25 A26 A27 A28 1 -0.10264 0.01394 0.01865 0.01081 -0.00084 A29 A30 A31 A32 A33 1 -0.00997 0.01545 -0.00113 0.00096 -0.00538 A34 A35 A36 A37 A38 1 0.01275 -0.00700 -0.00104 -0.00748 0.00300 A39 A40 A41 A42 A43 1 -0.00102 -0.00357 0.01682 -0.01316 0.01781 A44 A45 A46 A47 A48 1 -0.00331 -0.01471 -0.01617 -0.15392 0.00167 A49 A50 A51 A52 A53 1 -0.02353 -0.13434 0.00683 -0.01509 -0.03509 A54 A55 A56 A57 D1 1 -0.06475 -0.02600 -0.02669 -0.05431 -0.00956 D2 D3 D4 D5 D6 1 -0.20189 0.19400 0.00167 0.14806 -0.08079 D7 D8 D9 D10 D11 1 -0.01137 -0.01669 0.17732 0.17200 -0.16164 D12 D13 D14 D15 D16 1 0.05165 0.00861 0.01063 -0.16236 -0.16034 D17 D18 D19 D20 D21 1 -0.00533 -0.01737 -0.02313 0.02133 0.03565 D22 D23 D24 D25 D26 1 0.03152 0.01634 0.02126 -0.01549 -0.01760 D27 D28 D29 D30 D31 1 0.03084 0.02368 0.01955 0.01948 0.01233 D32 D33 D34 D35 D36 1 0.00819 -0.11259 -0.11975 -0.12388 0.05794 D37 D38 D39 D40 D41 1 0.05911 0.00004 0.00120 0.13019 0.13136 D42 D43 D44 D45 D46 1 0.01135 0.00479 -0.00067 0.00299 -0.00356 D47 D48 D49 D50 D51 1 -0.00902 0.12366 0.11710 0.11165 -0.07204 D52 D53 D54 D55 D56 1 -0.07585 -0.00336 -0.00718 -0.12318 -0.12700 D57 D58 D59 D60 D61 1 -0.00145 0.00465 0.00812 -0.01147 -0.00537 D62 D63 D64 D65 D66 1 -0.00189 -0.00781 -0.00170 0.00177 -0.00543 D67 D68 D69 D70 D71 1 -0.00210 -0.00386 -0.00053 -0.20483 -0.00127 D72 D73 D74 D75 D76 1 0.19636 0.00404 0.00110 -0.00398 -0.00931 D77 D78 D79 D80 D81 1 -0.00444 0.00632 -0.00941 -0.02045 -0.00970 D82 D83 D84 D85 D86 1 -0.02543 0.00431 0.01506 -0.00067 -0.00511 D87 D88 D89 D90 D91 1 -0.00309 -0.00070 -0.00807 -0.00176 0.03756 D92 D93 D94 D95 D96 1 0.03019 0.03651 -0.00609 -0.01346 -0.00715 D97 D98 D99 D100 D101 1 -0.01630 -0.02346 -0.02759 0.04814 0.04930 D102 D103 D104 D105 D106 1 0.04570 0.03915 0.03369 -0.05974 -0.06355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06828 -0.11968 -0.01163 -0.09120 2 R2 -0.00550 0.01783 -0.00006 0.00730 3 R3 -0.00566 0.00747 -0.00044 0.00731 4 R4 -0.00250 0.01320 0.00291 0.00823 5 R5 -0.00397 0.01447 -0.00118 0.01089 6 R6 0.30964 -0.00437 -0.00019 0.01455 7 R7 0.29867 -0.00601 0.00533 0.01949 8 R8 -0.06088 0.00074 -0.00169 0.01990 9 R9 -0.06135 -0.00366 0.00158 0.02057 10 R10 -0.01989 0.01526 -0.00338 0.02464 11 R11 -0.02004 0.01550 -0.00070 0.02617 12 R12 0.00519 -0.00650 -0.00363 0.02900 13 R13 0.06077 -0.06316 0.00023 0.03485 14 R14 0.03423 -0.14743 -0.00687 0.03799 15 R15 0.00606 -0.00821 0.02413 0.03883 16 R16 0.06250 -0.06212 0.00144 0.04521 17 R17 0.03500 -0.14258 -0.00241 0.04927 18 R18 0.02579 -0.00807 0.00024 0.05031 19 R19 0.02505 -0.00734 -0.00309 0.05285 20 R20 0.06104 -0.02910 0.00437 0.05909 21 R21 0.02501 -0.00698 -0.00196 0.06144 22 R22 0.02557 -0.00781 0.01710 0.06644 23 R23 -0.00139 0.00071 0.00324 0.07040 24 R24 -0.02149 0.04759 0.00351 0.07833 25 R25 -0.00144 -0.00031 -0.00171 0.08736 26 R26 -0.04020 0.36748 -0.00201 0.08817 27 R27 -0.01974 0.32344 0.00161 0.08834 28 A1 -0.00453 0.01937 0.02862 0.10139 29 A2 -0.02579 0.01544 0.02185 0.10872 30 A3 -0.00472 0.01186 -0.01422 0.11348 31 A4 -0.00006 0.02251 0.08407 0.11881 32 A5 -0.02829 0.01526 0.02431 0.12518 33 A6 -0.01086 0.00925 -0.00089 0.13741 34 A7 -0.17385 0.21144 0.00010 0.14325 35 A8 -0.14808 0.18019 -0.00011 0.15929 36 A9 0.01226 -0.01778 -0.00204 0.15968 37 A10 0.02031 -0.00565 0.00040 0.19373 38 A11 0.02709 0.01922 0.01430 0.20708 39 A12 -0.04743 -0.01353 0.02884 0.24865 40 A13 0.02141 -0.00753 -0.00014 0.24997 41 A14 0.02603 0.01834 -0.01073 0.26445 42 A15 -0.04751 -0.01078 -0.00066 0.30386 43 A16 -0.02476 0.01209 -0.00125 0.30487 44 A17 0.03898 -0.00052 0.01749 0.31027 45 A18 0.13688 -0.12302 0.00002 0.31190 46 A19 -0.02243 0.01357 0.00545 0.32282 47 A20 -0.02174 0.01981 0.00374 0.32391 48 A21 -0.01788 0.01250 -0.00109 0.32719 49 A22 0.01221 -0.01065 -0.00278 0.32721 50 A23 0.01926 0.01098 0.00930 0.34048 51 A24 0.12137 -0.10264 0.00428 0.34058 52 A25 -0.02386 0.01394 -0.03846 0.34071 53 A26 -0.02174 0.01865 -0.00099 0.34284 54 A27 -0.01942 0.01081 -0.00133 0.34285 55 A28 0.01272 -0.00084 0.00046 0.34286 56 A29 0.00658 -0.00997 0.04078 0.34397 57 A30 -0.03201 0.01545 -0.00226 0.34810 58 A31 -0.01127 -0.00113 0.00172 0.35301 59 A32 0.00975 0.00096 -0.01334 0.36750 60 A33 0.01499 -0.00538 0.04370 0.43163 61 A34 -0.02888 0.01275 -0.00252 0.48394 62 A35 0.00501 -0.00700 -0.00052 0.87392 63 A36 0.01202 -0.00104 -0.03307 0.87733 64 A37 0.01423 -0.00748 0.000001000.00000 65 A38 0.00841 0.00300 0.000001000.00000 66 A39 -0.01018 -0.00102 0.000001000.00000 67 A40 -0.00392 -0.00357 0.000001000.00000 68 A41 -0.00973 0.01682 0.000001000.00000 69 A42 0.01277 -0.01316 0.000001000.00000 70 A43 -0.01191 0.01781 0.000001000.00000 71 A44 -0.00307 -0.00331 0.000001000.00000 72 A45 0.01367 -0.01471 0.000001000.00000 73 A46 -0.02638 -0.01617 0.000001000.00000 74 A47 0.16888 -0.15392 0.000001000.00000 75 A48 -0.00270 0.00167 0.000001000.00000 76 A49 0.00163 -0.02353 0.000001000.00000 77 A50 0.15470 -0.13434 0.000001000.00000 78 A51 -0.01904 0.00683 0.000001000.00000 79 A52 -0.01915 -0.01509 0.000001000.00000 80 A53 0.04509 -0.03509 0.000001000.00000 81 A54 0.13138 -0.06475 0.000001000.00000 82 A55 0.00368 -0.02600 0.000001000.00000 83 A56 0.03222 -0.02669 0.000001000.00000 84 A57 0.12588 -0.05431 0.000001000.00000 85 D1 -0.00795 -0.00956 0.000001000.00000 86 D2 0.15427 -0.20189 0.000001000.00000 87 D3 -0.16085 0.19400 0.000001000.00000 88 D4 0.00137 0.00167 0.000001000.00000 89 D5 -0.09090 0.14806 0.000001000.00000 90 D6 0.08315 -0.08079 0.000001000.00000 91 D7 -0.00509 -0.01137 0.000001000.00000 92 D8 -0.00002 -0.01669 0.000001000.00000 93 D9 -0.14552 0.17732 0.000001000.00000 94 D10 -0.14046 0.17200 0.000001000.00000 95 D11 0.13500 -0.16164 0.000001000.00000 96 D12 -0.04593 0.05165 0.000001000.00000 97 D13 0.00263 0.00861 0.000001000.00000 98 D14 -0.00284 0.01063 0.000001000.00000 99 D15 0.14226 -0.16236 0.000001000.00000 100 D16 0.13679 -0.16034 0.000001000.00000 101 D17 -0.00042 -0.00533 0.000001000.00000 102 D18 0.01829 -0.01737 0.000001000.00000 103 D19 0.01317 -0.02313 0.000001000.00000 104 D20 -0.00717 0.02133 0.000001000.00000 105 D21 -0.03495 0.03565 0.000001000.00000 106 D22 -0.01937 0.03152 0.000001000.00000 107 D23 0.00697 0.01634 0.000001000.00000 108 D24 0.00301 0.02126 0.000001000.00000 109 D25 -0.00595 -0.01549 0.000001000.00000 110 D26 -0.00187 -0.01760 0.000001000.00000 111 D27 -0.01134 0.03084 0.000001000.00000 112 D28 -0.01443 0.02368 0.000001000.00000 113 D29 -0.01170 0.01955 0.000001000.00000 114 D30 -0.00704 0.01948 0.000001000.00000 115 D31 -0.01014 0.01233 0.000001000.00000 116 D32 -0.00741 0.00819 0.000001000.00000 117 D33 0.17043 -0.11259 0.000001000.00000 118 D34 0.16734 -0.11975 0.000001000.00000 119 D35 0.17007 -0.12388 0.000001000.00000 120 D36 -0.03627 0.05794 0.000001000.00000 121 D37 -0.05147 0.05911 0.000001000.00000 122 D38 0.01366 0.00004 0.000001000.00000 123 D39 -0.00154 0.00120 0.000001000.00000 124 D40 -0.16322 0.13019 0.000001000.00000 125 D41 -0.17842 0.13136 0.000001000.00000 126 D42 -0.01669 0.01135 0.000001000.00000 127 D43 -0.01390 0.00479 0.000001000.00000 128 D44 -0.01702 -0.00067 0.000001000.00000 129 D45 0.01102 0.00299 0.000001000.00000 130 D46 0.01381 -0.00356 0.000001000.00000 131 D47 0.01069 -0.00902 0.000001000.00000 132 D48 -0.16831 0.12366 0.000001000.00000 133 D49 -0.16552 0.11710 0.000001000.00000 134 D50 -0.16865 0.11165 0.000001000.00000 135 D51 0.08091 -0.07204 0.000001000.00000 136 D52 0.06250 -0.07585 0.000001000.00000 137 D53 -0.00002 -0.00336 0.000001000.00000 138 D54 -0.01842 -0.00718 0.000001000.00000 139 D55 0.18014 -0.12318 0.000001000.00000 140 D56 0.16174 -0.12700 0.000001000.00000 141 D57 -0.00138 -0.00145 0.000001000.00000 142 D58 0.00131 0.00465 0.000001000.00000 143 D59 0.00131 0.00812 0.000001000.00000 144 D60 -0.00379 -0.01147 0.000001000.00000 145 D61 -0.00111 -0.00537 0.000001000.00000 146 D62 -0.00110 -0.00189 0.000001000.00000 147 D63 -0.00375 -0.00781 0.000001000.00000 148 D64 -0.00107 -0.00170 0.000001000.00000 149 D65 -0.00106 0.00177 0.000001000.00000 150 D66 -0.00311 -0.00543 0.000001000.00000 151 D67 0.01643 -0.00210 0.000001000.00000 152 D68 -0.01925 -0.00386 0.000001000.00000 153 D69 0.00030 -0.00053 0.000001000.00000 154 D70 0.19647 -0.20483 0.000001000.00000 155 D71 0.04357 -0.00127 0.000001000.00000 156 D72 -0.20577 0.19636 0.000001000.00000 157 D73 -0.04356 0.00404 0.000001000.00000 158 D74 -0.00135 0.00110 0.000001000.00000 159 D75 0.05504 -0.00398 0.000001000.00000 160 D76 0.06011 -0.00931 0.000001000.00000 161 D77 0.01287 -0.00444 0.000001000.00000 162 D78 0.02038 0.00632 0.000001000.00000 163 D79 0.04144 -0.00941 0.000001000.00000 164 D80 -0.01133 -0.02045 0.000001000.00000 165 D81 -0.00382 -0.00970 0.000001000.00000 166 D82 0.01724 -0.02543 0.000001000.00000 167 D83 -0.04901 0.00431 0.000001000.00000 168 D84 -0.04150 0.01506 0.000001000.00000 169 D85 -0.02044 -0.00067 0.000001000.00000 170 D86 -0.03406 -0.00511 0.000001000.00000 171 D87 -0.03953 -0.00309 0.000001000.00000 172 D88 -0.00800 -0.00070 0.000001000.00000 173 D89 -0.01764 -0.00807 0.000001000.00000 174 D90 -0.02539 -0.00176 0.000001000.00000 175 D91 -0.01085 0.03756 0.000001000.00000 176 D92 -0.02050 0.03019 0.000001000.00000 177 D93 -0.02825 0.03651 0.000001000.00000 178 D94 0.04354 -0.00609 0.000001000.00000 179 D95 0.03389 -0.01346 0.000001000.00000 180 D96 0.02614 -0.00715 0.000001000.00000 181 D97 -0.00956 -0.01630 0.000001000.00000 182 D98 -0.01265 -0.02346 0.000001000.00000 183 D99 -0.00992 -0.02759 0.000001000.00000 184 D100 -0.02856 0.04814 0.000001000.00000 185 D101 -0.04376 0.04930 0.000001000.00000 186 D102 -0.00441 0.04570 0.000001000.00000 187 D103 -0.00162 0.03915 0.000001000.00000 188 D104 -0.00475 0.03369 0.000001000.00000 189 D105 0.06786 -0.05974 0.000001000.00000 190 D106 0.04945 -0.06355 0.000001000.00000 RFO step: Lambda0=1.458739442D-03 Lambda=-7.44889505D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02829997 RMS(Int)= 0.00028777 Iteration 2 RMS(Cart)= 0.00027618 RMS(Int)= 0.00016142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68765 0.00165 0.00000 -0.01236 -0.01174 2.67590 R2 2.03342 0.00651 0.00000 0.00791 0.00757 2.04099 R3 2.80422 -0.00734 0.00000 -0.00412 -0.00408 2.80014 R4 2.04627 0.00576 0.00000 0.00648 0.00616 2.05243 R5 2.80999 -0.00549 0.00000 -0.00083 -0.00079 2.80920 R6 3.14847 0.04511 0.00000 0.12285 0.12318 3.27164 R7 3.15211 0.04310 0.00000 0.11650 0.11674 3.26885 R8 2.73131 -0.03227 0.00000 -0.03753 -0.03762 2.69369 R9 2.72964 -0.03321 0.00000 -0.03909 -0.03918 2.69046 R10 2.32019 -0.02148 0.00000 -0.00780 -0.00780 2.31239 R11 2.31958 -0.02168 0.00000 -0.00777 -0.00777 2.31181 R12 2.08819 -0.00057 0.00000 -0.00236 -0.00236 2.08582 R13 2.80104 0.02061 0.00000 0.00832 0.00822 2.80926 R14 2.71509 -0.00089 0.00000 -0.02596 -0.02608 2.68900 R15 2.09153 0.00004 0.00000 -0.00226 -0.00226 2.08926 R16 2.80686 0.02019 0.00000 0.00804 0.00798 2.81484 R17 2.71986 -0.00043 0.00000 -0.02595 -0.02613 2.69373 R18 2.09746 0.01366 0.00000 0.01232 0.01232 2.10978 R19 2.09446 0.01318 0.00000 0.01240 0.01240 2.10686 R20 2.80836 0.02684 0.00000 0.02299 0.02281 2.83116 R21 2.09430 0.01317 0.00000 0.01245 0.01245 2.10675 R22 2.09657 0.01353 0.00000 0.01238 0.01238 2.10895 R23 2.07627 0.00030 0.00000 0.00051 0.00051 2.07678 R24 2.59047 0.00411 0.00000 0.00612 0.00581 2.59627 R25 2.07568 0.00010 0.00000 0.00015 0.00015 2.07583 R26 3.74467 0.03655 0.00000 0.11637 0.11639 3.86106 R27 3.59422 0.03558 0.00000 0.10787 0.10807 3.70229 A1 2.24067 0.00507 0.00000 0.01033 0.01041 2.25108 A2 1.88785 -0.00783 0.00000 -0.00843 -0.00857 1.87928 A3 2.12550 0.00219 0.00000 0.00204 0.00198 2.12748 A4 2.27579 0.00648 0.00000 0.01187 0.01189 2.28769 A5 1.87933 -0.00895 0.00000 -0.01041 -0.01054 1.86880 A6 2.09371 0.00146 0.00000 0.00065 0.00072 2.09443 A7 1.56884 -0.00284 0.00000 0.00522 0.00484 1.57368 A8 1.47728 -0.00153 0.00000 0.00489 0.00465 1.48192 A9 1.88324 0.00363 0.00000 -0.00140 -0.00139 1.88185 A10 1.88553 0.00647 0.00000 0.00996 0.01009 1.89562 A11 2.28539 0.01257 0.00000 0.02148 0.02142 2.30681 A12 2.11222 -0.01903 0.00000 -0.03143 -0.03149 2.08073 A13 1.88870 0.00664 0.00000 0.01019 0.01031 1.89901 A14 2.28219 0.01208 0.00000 0.02044 0.02039 2.30258 A15 2.11217 -0.01872 0.00000 -0.03067 -0.03073 2.08144 A16 1.65863 -0.00372 0.00000 -0.01100 -0.01104 1.64758 A17 1.40613 0.00424 0.00000 0.01632 0.01610 1.42223 A18 1.98637 0.01241 0.00000 0.01968 0.01989 2.00626 A19 2.05394 -0.00138 0.00000 -0.00170 -0.00187 2.05208 A20 2.04626 -0.00336 0.00000 -0.00490 -0.00486 2.04140 A21 2.11421 -0.00043 0.00000 -0.00329 -0.00352 2.11069 A22 1.52079 -0.00004 0.00000 -0.00308 -0.00312 1.51767 A23 1.47680 0.00144 0.00000 0.01129 0.01111 1.48791 A24 2.06007 0.01174 0.00000 0.02001 0.02019 2.08026 A25 2.04975 -0.00183 0.00000 -0.00407 -0.00426 2.04550 A26 2.05322 -0.00370 0.00000 -0.00591 -0.00600 2.04722 A27 2.10739 -0.00004 0.00000 -0.00200 -0.00223 2.10516 A28 1.90174 0.00374 0.00000 0.00491 0.00496 1.90670 A29 1.87829 0.00129 0.00000 0.00073 0.00081 1.87910 A30 2.01638 -0.00718 0.00000 -0.00921 -0.00937 2.00701 A31 1.87498 -0.00338 0.00000 -0.00725 -0.00728 1.86770 A32 1.87751 0.00147 0.00000 0.00275 0.00281 1.88032 A33 1.91040 0.00416 0.00000 0.00792 0.00798 1.91838 A34 2.02889 -0.00644 0.00000 -0.00922 -0.00933 2.01956 A35 1.87180 0.00066 0.00000 0.00023 0.00028 1.87208 A36 1.89917 0.00379 0.00000 0.00527 0.00532 1.90450 A37 1.90775 0.00415 0.00000 0.00774 0.00779 1.91554 A38 1.87241 0.00097 0.00000 0.00264 0.00268 1.87509 A39 1.87901 -0.00305 0.00000 -0.00682 -0.00685 1.87216 A40 2.08076 -0.00204 0.00000 -0.00271 -0.00273 2.07803 A41 2.08692 0.00226 0.00000 0.00201 0.00189 2.08882 A42 2.11375 -0.00057 0.00000 -0.00037 -0.00042 2.11333 A43 2.08023 0.00063 0.00000 -0.00073 -0.00092 2.07930 A44 2.08396 -0.00123 0.00000 -0.00154 -0.00155 2.08240 A45 2.11637 0.00012 0.00000 0.00075 0.00073 2.11710 A46 1.97173 -0.00467 0.00000 -0.01740 -0.01728 1.95445 A47 0.99873 0.00708 0.00000 0.01235 0.01223 1.01096 A48 2.01711 0.00452 0.00000 -0.00123 -0.00151 2.01560 A49 1.88408 -0.00015 0.00000 -0.00665 -0.00653 1.87755 A50 1.06165 0.00650 0.00000 0.01327 0.01304 1.07469 A51 2.07872 0.00186 0.00000 -0.00647 -0.00662 2.07210 A52 1.97810 -0.00529 0.00000 -0.01714 -0.01699 1.96111 A53 1.66929 0.00209 0.00000 0.00499 0.00517 1.67446 A54 1.41347 0.01668 0.00000 0.03744 0.03716 1.45063 A55 1.89210 -0.00242 0.00000 -0.01062 -0.01045 1.88165 A56 1.71438 -0.00015 0.00000 0.00239 0.00251 1.71689 A57 1.46377 0.01681 0.00000 0.03864 0.03837 1.50214 D1 -0.02239 -0.00155 0.00000 -0.00788 -0.00796 -0.03035 D2 -2.87805 0.00285 0.00000 -0.01570 -0.01582 -2.89387 D3 2.86164 -0.00404 0.00000 0.00891 0.00893 2.87057 D4 0.00597 0.00037 0.00000 0.00110 0.00107 0.00705 D5 -1.65305 0.00423 0.00000 0.02123 0.02107 -1.63198 D6 1.77726 0.00820 0.00000 0.00349 0.00315 1.78040 D7 -0.01328 -0.00141 0.00000 -0.00395 -0.00389 -0.01718 D8 3.13915 -0.00175 0.00000 -0.00514 -0.00509 3.13406 D9 2.89119 -0.00305 0.00000 0.01313 0.01320 2.90440 D10 -0.23956 -0.00338 0.00000 0.01194 0.01201 -0.22756 D11 1.55924 0.00168 0.00000 -0.00489 -0.00472 1.55452 D12 -1.89774 -0.00442 0.00000 0.00258 0.00282 -1.89492 D13 0.00345 0.00072 0.00000 0.00202 0.00197 0.00542 D14 3.12833 0.00055 0.00000 -0.00076 -0.00088 3.12745 D15 -2.88759 0.00336 0.00000 -0.00728 -0.00730 -2.89488 D16 0.23730 0.00319 0.00000 -0.01006 -0.01015 0.22715 D17 -2.20950 -0.00015 0.00000 -0.00248 -0.00273 -2.21223 D18 2.02700 0.00067 0.00000 -0.00253 -0.00251 2.02449 D19 -0.06692 -0.00139 0.00000 -0.00691 -0.00719 -0.07412 D20 2.25309 0.00103 0.00000 0.00558 0.00572 2.25880 D21 -1.97205 -0.00097 0.00000 0.00068 0.00065 -1.97141 D22 0.15915 0.00242 0.00000 0.00925 0.00946 0.16861 D23 0.01531 0.00193 0.00000 0.00520 0.00513 0.02044 D24 -3.13583 0.00244 0.00000 0.00661 0.00650 -3.12933 D25 -0.01170 -0.00165 0.00000 -0.00448 -0.00441 -0.01611 D26 -3.13852 -0.00182 0.00000 -0.00256 -0.00250 -3.14102 D27 0.54613 -0.00157 0.00000 0.00058 0.00042 0.54655 D28 2.57409 -0.00291 0.00000 -0.00500 -0.00515 2.56894 D29 -1.56905 -0.00140 0.00000 -0.00042 -0.00055 -1.56960 D30 -1.03790 0.00024 0.00000 0.00433 0.00431 -1.03359 D31 0.99005 -0.00110 0.00000 -0.00126 -0.00125 0.98880 D32 3.13010 0.00041 0.00000 0.00333 0.00334 3.13344 D33 2.50429 0.01540 0.00000 0.03294 0.03285 2.53713 D34 -1.75094 0.01406 0.00000 0.02735 0.02728 -1.72366 D35 0.38910 0.01557 0.00000 0.03194 0.03188 0.42098 D36 -1.84474 0.00171 0.00000 0.01762 0.01756 -1.82719 D37 1.23382 -0.00461 0.00000 -0.00159 -0.00180 1.23202 D38 0.06769 0.00340 0.00000 0.01398 0.01393 0.08162 D39 -3.13693 -0.00291 0.00000 -0.00523 -0.00543 3.14083 D40 2.81038 -0.01126 0.00000 -0.01381 -0.01378 2.79659 D41 -0.39425 -0.01758 0.00000 -0.03302 -0.03314 -0.42739 D42 1.70539 -0.00024 0.00000 0.00013 0.00029 1.70568 D43 -2.43770 0.00130 0.00000 0.00414 0.00430 -2.43339 D44 -0.40981 0.00001 0.00000 -0.00104 -0.00086 -0.41067 D45 -3.11273 0.00076 0.00000 0.00325 0.00324 -3.10949 D46 -0.97263 0.00230 0.00000 0.00725 0.00725 -0.96538 D47 1.05526 0.00101 0.00000 0.00207 0.00209 1.05734 D48 -0.38116 -0.01506 0.00000 -0.03025 -0.03023 -0.41139 D49 1.75894 -0.01352 0.00000 -0.02625 -0.02621 1.73273 D50 -2.49636 -0.01481 0.00000 -0.03143 -0.03138 -2.52774 D51 -1.36262 0.00743 0.00000 0.00758 0.00770 -1.35492 D52 1.70216 0.00040 0.00000 -0.01453 -0.01455 1.68761 D53 3.13316 0.00225 0.00000 0.00244 0.00263 3.13579 D54 -0.08525 -0.00478 0.00000 -0.01967 -0.01962 -0.10486 D55 0.40238 0.01767 0.00000 0.03559 0.03573 0.43811 D56 -2.81603 0.01064 0.00000 0.01347 0.01348 -2.80255 D57 -0.00730 -0.00050 0.00000 -0.00209 -0.00210 -0.00940 D58 -2.12845 -0.00006 0.00000 -0.00196 -0.00194 -2.13040 D59 2.12207 0.00085 0.00000 0.00061 0.00059 2.12267 D60 -2.13550 -0.00164 0.00000 -0.00437 -0.00436 -2.13986 D61 2.02653 -0.00121 0.00000 -0.00424 -0.00421 2.02232 D62 -0.00613 -0.00030 0.00000 -0.00167 -0.00167 -0.00780 D63 2.11560 -0.00065 0.00000 -0.00149 -0.00152 2.11408 D64 -0.00556 -0.00022 0.00000 -0.00136 -0.00136 -0.00692 D65 -2.03822 0.00069 0.00000 0.00121 0.00118 -2.03704 D66 -0.01013 -0.00034 0.00000 -0.00243 -0.00245 -0.01258 D67 -3.07343 0.00689 0.00000 0.02022 0.02036 -3.05307 D68 3.06721 -0.00683 0.00000 -0.02210 -0.02230 3.04492 D69 0.00391 0.00040 0.00000 0.00055 0.00052 0.00443 D70 1.14005 0.00676 0.00000 0.00412 0.00380 1.14386 D71 -2.25910 0.00428 0.00000 0.02092 0.02070 -2.23841 D72 -1.16596 -0.00800 0.00000 -0.01299 -0.01267 -1.17863 D73 2.26156 -0.00359 0.00000 -0.02081 -0.02053 2.24103 D74 -0.00352 0.00032 0.00000 -0.00099 -0.00091 -0.00442 D75 -2.24314 0.00811 0.00000 0.02791 0.02769 -2.21544 D76 0.90929 0.00777 0.00000 0.02671 0.02650 0.93579 D77 -3.09753 0.00539 0.00000 0.00748 0.00743 -3.09009 D78 1.03124 0.00792 0.00000 0.01346 0.01340 1.04463 D79 -1.07522 0.00827 0.00000 0.01665 0.01618 -1.05904 D80 1.05729 -0.00366 0.00000 -0.01466 -0.01444 1.04286 D81 -1.09713 -0.00114 0.00000 -0.00868 -0.00847 -1.10560 D82 3.07961 -0.00079 0.00000 -0.00549 -0.00569 3.07392 D83 -0.91016 -0.00584 0.00000 -0.02083 -0.02063 -0.93079 D84 -3.06458 -0.00332 0.00000 -0.01484 -0.01466 -3.07925 D85 1.11215 -0.00297 0.00000 -0.01166 -0.01188 1.10027 D86 2.15374 -0.00592 0.00000 -0.02099 -0.02066 2.13308 D87 -1.00456 -0.00608 0.00000 -0.02377 -0.02351 -1.02808 D88 3.11363 -0.00508 0.00000 -0.00480 -0.00474 3.10889 D89 -1.02965 -0.00814 0.00000 -0.01228 -0.01228 -1.04192 D90 1.06933 -0.00641 0.00000 -0.01036 -0.01006 1.05927 D91 -0.95614 0.00233 0.00000 0.01165 0.01155 -0.94459 D92 1.18377 -0.00073 0.00000 0.00416 0.00401 1.18778 D93 -3.00043 0.00100 0.00000 0.00609 0.00622 -2.99421 D94 0.96568 0.00590 0.00000 0.02011 0.01996 0.98564 D95 3.10558 0.00284 0.00000 0.01263 0.01243 3.11801 D96 -1.07862 0.00456 0.00000 0.01455 0.01464 -1.06398 D97 1.05806 -0.00533 0.00000 -0.01371 -0.01348 1.04458 D98 3.08601 -0.00666 0.00000 -0.01929 -0.01904 3.06697 D99 -1.05713 -0.00516 0.00000 -0.01471 -0.01445 -1.07157 D100 -1.88152 0.00128 0.00000 0.01505 0.01490 -1.86662 D101 1.19704 -0.00504 0.00000 -0.00417 -0.00446 1.19258 D102 1.15004 0.00452 0.00000 0.01611 0.01587 1.16591 D103 -2.99304 0.00605 0.00000 0.02012 0.01988 -2.97316 D104 -0.96516 0.00477 0.00000 0.01494 0.01472 -0.95044 D105 -1.27215 0.00798 0.00000 0.01004 0.01025 -1.26190 D106 1.79263 0.00094 0.00000 -0.01207 -0.01200 1.78062 Item Value Threshold Converged? Maximum Force 0.045112 0.000450 NO RMS Force 0.009819 0.000300 NO Maximum Displacement 0.129931 0.001800 NO RMS Displacement 0.028223 0.001200 NO Predicted change in Energy=-3.000953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428297 -1.103989 0.187841 2 6 0 1.631849 -0.971633 -1.207214 3 1 0 0.615182 -1.582713 0.713356 4 1 0 1.049580 -1.331122 -2.050622 5 8 0 3.672352 -0.442183 -0.131382 6 6 0 2.701334 -0.758753 0.862996 7 6 0 3.043863 -0.550615 -1.404270 8 8 0 3.695250 -0.321623 -2.414149 9 8 0 3.020044 -0.717114 2.043691 10 6 0 -0.213244 -0.066465 0.823049 11 6 0 0.202362 0.170239 -1.907948 12 1 0 -0.348078 -0.122603 1.917114 13 1 0 -1.171335 -1.877238 0.228286 14 1 0 0.376922 0.304069 -2.991438 15 6 0 -1.192429 -0.791065 -0.029079 16 1 0 -2.209503 -0.414365 0.229121 17 6 0 -0.961558 -0.667022 -1.504166 18 1 0 -1.865673 -0.233963 -1.991925 19 1 0 -0.828259 -1.698186 -1.909631 20 6 0 0.509790 1.050452 0.318539 21 1 0 0.964095 1.756702 1.027473 22 6 0 0.711291 1.175442 -1.034733 23 1 0 1.334395 1.980715 -1.446971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416026 0.000000 3 H 1.080045 2.257348 0.000000 4 H 2.281607 1.086097 2.809195 0.000000 5 O 2.361287 2.366724 3.370561 3.369366 0.000000 6 C 1.481771 2.339847 2.247961 3.397803 1.425440 7 C 2.334758 1.486563 3.383498 2.236990 1.423728 8 O 3.538577 2.477262 4.567106 2.854962 2.286063 9 O 2.475381 3.544044 2.881391 4.585099 2.287365 10 C 2.043184 2.888886 1.731280 3.384090 4.018701 11 C 2.742062 1.959167 3.180330 1.729803 3.946147 12 H 2.666273 3.795048 2.123400 4.376859 4.523530 13 H 2.712496 3.276985 1.874482 3.228642 5.064588 14 H 3.632607 2.526997 4.164399 2.002861 4.426812 15 C 2.648240 3.065477 2.108406 3.066740 4.878347 16 H 3.702819 4.138791 3.094894 4.081579 5.892957 17 C 2.960613 2.628065 2.870889 2.187308 4.838202 18 H 4.044572 3.659589 3.910539 3.115429 5.845912 19 H 3.137595 2.659587 2.996151 1.918566 4.999521 20 C 2.345710 2.770517 2.664686 3.402380 3.525930 21 H 3.017286 3.589364 3.372255 4.360806 3.675961 22 C 2.684137 2.342457 3.266875 2.725680 3.492940 23 H 3.492395 2.976964 4.228747 3.378428 3.614864 6 7 8 9 10 6 C 0.000000 7 C 2.302421 0.000000 8 O 3.452337 1.223355 0.000000 9 O 1.223664 3.452062 4.525998 0.000000 10 C 2.995934 3.975436 5.081425 3.516740 0.000000 11 C 3.845259 2.974466 3.563486 4.933780 2.772563 12 H 3.288581 4.766556 5.928571 3.422530 1.103771 13 H 4.080617 4.710952 5.752048 4.712669 2.133209 14 H 4.624839 3.219030 3.425792 5.777667 3.877616 15 C 3.994775 4.460396 5.458785 4.695400 1.486597 16 H 4.963538 5.503124 6.470053 5.543689 2.111595 17 C 4.362183 4.008356 4.757439 5.333193 2.517254 18 H 5.411426 4.954709 5.577618 6.355302 3.268434 19 H 4.585632 4.070091 4.755166 5.603633 3.241650 20 C 2.893531 3.457313 4.415578 3.521622 1.422960 21 H 3.061464 3.944936 4.860392 3.373335 2.179875 22 C 3.361957 2.925187 3.612202 4.288217 2.418358 23 H 3.835251 3.054788 3.436543 4.722755 3.426240 11 12 13 14 15 11 C 0.000000 12 H 3.875544 0.000000 13 H 3.262316 2.570727 0.000000 14 H 1.105591 4.980117 4.185908 0.000000 15 C 2.529762 2.224284 1.116447 3.526719 0.000000 16 H 3.275045 2.529693 1.793820 4.192582 1.114904 17 C 1.489549 3.518225 2.123680 2.224079 1.498188 18 H 2.108839 4.194769 2.848122 2.513511 2.148577 19 H 2.133822 4.166175 2.172660 2.575227 2.119425 20 C 2.413821 2.160426 3.377233 3.395687 2.531714 21 H 3.422543 2.458668 4.290022 4.313533 3.501145 22 C 1.425463 3.394199 3.802415 2.167899 2.915928 23 H 2.184449 4.309493 4.895812 2.472504 4.009740 16 17 18 19 20 16 H 0.000000 17 C 2.150694 0.000000 18 H 2.254731 1.114843 0.000000 19 H 2.851366 1.116006 1.796371 0.000000 20 C 3.090022 2.904623 3.553982 3.782873 0.000000 21 H 3.927164 3.998972 4.592069 4.875999 1.098986 22 C 3.557506 2.532482 3.089236 3.375411 1.373889 23 H 4.594007 3.505022 3.929657 4.292486 2.159256 21 22 23 21 H 0.000000 22 C 2.157422 0.000000 23 H 2.512007 1.098482 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 -0.167484 0.663030 -0.722387 2 6 0 -0.249618 -0.750398 -0.697780 3 1 0 0.565788 1.292640 -1.204468 4 1 0 0.371386 -1.509533 -1.164337 5 8 0 -2.327278 0.101753 0.049580 6 6 0 -1.462976 1.197407 -0.240946 7 6 0 -1.608594 -1.100156 -0.207147 8 8 0 -2.159948 -2.176952 -0.025166 9 8 0 -1.870953 2.339500 -0.078062 10 6 0 1.486757 1.350212 0.260399 11 6 0 1.307375 -1.416411 0.287376 12 1 0 1.529838 2.452743 0.290054 13 1 0 2.360288 0.986677 -1.651503 14 1 0 1.229378 -2.518067 0.338381 15 6 0 2.477630 0.645559 -0.594940 16 1 0 3.494753 0.958288 -0.262267 17 6 0 2.374120 -0.849007 -0.583753 18 1 0 3.342225 -1.291255 -0.251995 19 1 0 2.201800 -1.180135 -1.635480 20 6 0 0.885973 0.697826 1.373173 21 1 0 0.427142 1.306430 2.164908 22 6 0 0.802039 -0.673340 1.393914 23 1 0 0.271507 -1.200526 2.198446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946963 0.8345459 0.6157599 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 423.2511318693 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= 14.622122 Diff= 0.103D+02 RMSDP= 0.188D+00. It= 2 PL= 0.522D-01 DiagD=T ESCF= 1.726350 Diff=-0.129D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= 0.832222 Diff=-0.894D+00 RMSDP= 0.259D-02. It= 4 PL= 0.453D-02 DiagD=F ESCF= 0.682986 Diff=-0.149D+00 RMSDP= 0.487D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= 0.723072 Diff= 0.401D-01 RMSDP= 0.318D-03. It= 6 PL= 0.113D-02 DiagD=F ESCF= 0.721341 Diff=-0.173D-02 RMSDP= 0.525D-03. It= 7 PL= 0.256D-03 DiagD=F ESCF= 0.718300 Diff=-0.304D-02 RMSDP= 0.113D-03. It= 8 PL= 0.267D-03 DiagD=F ESCF= 0.719525 Diff= 0.123D-02 RMSDP= 0.868D-04. 3-point extrapolation. It= 9 PL= 0.197D-03 DiagD=F ESCF= 0.719407 Diff=-0.118D-03 RMSDP= 0.242D-03. It= 10 PL= 0.817D-03 DiagD=F ESCF= 0.719362 Diff=-0.448D-04 RMSDP= 0.972D-04. It= 11 PL= 0.216D-03 DiagD=F ESCF= 0.719454 Diff= 0.923D-04 RMSDP= 0.759D-04. It= 12 PL= 0.176D-03 DiagD=F ESCF= 0.719365 Diff=-0.899D-04 RMSDP= 0.263D-03. It= 13 PL= 0.198D-04 DiagD=F ESCF= 0.718757 Diff=-0.608D-03 RMSDP= 0.232D-05. It= 14 PL= 0.154D-04 DiagD=F ESCF= 0.719227 Diff= 0.470D-03 RMSDP= 0.140D-05. It= 15 PL= 0.494D-05 DiagD=F ESCF= 0.719227 Diff=-0.337D-07 RMSDP= 0.935D-06. It= 16 PL= 0.251D-05 DiagD=F ESCF= 0.719227 Diff=-0.137D-07 RMSDP= 0.287D-06. It= 17 PL= 0.138D-05 DiagD=F ESCF= 0.719227 Diff= 0.214D-08 RMSDP= 0.204D-06. It= 18 PL= 0.977D-06 DiagD=F ESCF= 0.719227 Diff=-0.717D-09 RMSDP= 0.434D-06. It= 19 PL= 0.182D-06 DiagD=F ESCF= 0.719227 Diff=-0.209D-08 RMSDP= 0.464D-07. Energy= 0.026431635928 NIter= 20. Dipole moment= 2.795449 -0.145071 -0.424145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019607639 -0.023433869 -0.001780552 2 6 0.010007116 -0.013029218 0.003189649 3 1 0.019541893 -0.044361047 0.007453313 4 1 0.021954157 -0.044183302 -0.007717793 5 8 -0.010574708 -0.003522752 -0.002423326 6 6 0.001355750 0.002497408 -0.007447353 7 6 0.000225749 0.003359268 0.008412348 8 8 0.001770773 -0.000402272 0.012898888 9 8 0.005861827 0.001782677 -0.011750515 10 6 0.008561950 0.050755248 -0.010268593 11 6 0.008514235 0.045001197 0.020685417 12 1 0.001899441 -0.005203949 0.000039420 13 1 -0.005560710 -0.007388609 0.004254556 14 1 -0.001191815 -0.001233404 -0.000657899 15 6 -0.010231074 0.006256763 0.010304156 16 1 -0.007102478 0.002489132 0.001859047 17 6 -0.006170212 0.006854499 -0.012526878 18 1 -0.006503886 0.002518397 -0.003450546 19 1 -0.003119537 -0.006471123 -0.006621423 20 6 -0.027119472 0.010699944 0.017728850 21 1 0.000993192 0.000018375 0.000545713 22 6 -0.023080495 0.016559590 -0.022406089 23 1 0.000360666 0.000437050 -0.000320390 ------------------------------------------------------------------- Cartesian Forces: Max 0.050755248 RMS 0.014909373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037261180 RMS 0.006851169 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10115 0.00730 0.00732 0.00830 0.01072 Eigenvalues --- 0.01461 0.01956 0.01996 0.02074 0.02482 Eigenvalues --- 0.02624 0.02875 0.03494 0.03834 0.04024 Eigenvalues --- 0.04585 0.04901 0.05032 0.05311 0.05869 Eigenvalues --- 0.06093 0.06882 0.07111 0.07792 0.08419 Eigenvalues --- 0.08665 0.08674 0.08757 0.10071 0.10983 Eigenvalues --- 0.11522 0.12584 0.13643 0.14377 0.15884 Eigenvalues --- 0.15961 0.19355 0.20938 0.24873 0.24997 Eigenvalues --- 0.26630 0.30419 0.30648 0.31141 0.31352 Eigenvalues --- 0.32276 0.32440 0.32719 0.32724 0.34045 Eigenvalues --- 0.34057 0.34228 0.34284 0.34285 0.34286 Eigenvalues --- 0.34672 0.34806 0.35331 0.36727 0.43405 Eigenvalues --- 0.48577 0.87392 0.878431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12351 0.01942 0.01424 0.01460 0.02092 R6 R7 R8 R9 R10 1 0.05180 0.04996 0.01026 0.00543 0.01785 R11 R12 R13 R14 R15 1 0.01821 -0.00484 -0.05959 -0.15852 -0.00684 R16 R17 R18 R19 R20 1 -0.05818 -0.15329 -0.00655 -0.00603 -0.02355 R21 R22 R23 R24 R25 1 -0.00562 -0.00624 0.00282 0.06567 0.00178 R26 R27 A1 A2 A3 1 0.40063 0.36122 0.01628 0.01845 0.00707 A4 A5 A6 A7 A8 1 0.01988 0.01878 0.00509 0.20027 0.17319 A9 A10 A11 A12 A13 1 -0.01640 -0.00957 0.02504 -0.01542 -0.01160 A14 A15 A16 A17 A18 1 0.02345 -0.01179 0.00606 0.00155 -0.11917 A19 A20 A21 A22 A23 1 0.01245 0.02279 0.01361 -0.01151 0.01090 A24 A25 A26 A27 A28 1 -0.10183 0.01240 0.02186 0.01244 0.00023 A29 A30 A31 A32 A33 1 -0.00977 0.01541 -0.00246 0.00053 -0.00500 A34 A35 A36 A37 A38 1 0.01171 -0.00649 0.00059 -0.00669 0.00265 A39 A40 A41 A42 A43 1 -0.00269 -0.00013 0.01724 -0.01706 0.01788 A44 A45 A46 A47 A48 1 0.00032 -0.01860 -0.01692 -0.14122 -0.00402 A49 A50 A51 A52 A53 1 -0.02273 -0.12351 0.00011 -0.02150 -0.03367 A54 A55 A56 A57 D1 1 -0.05937 -0.03017 -0.02634 -0.04994 -0.00948 D2 D3 D4 D5 D6 1 -0.19456 0.18653 0.00145 0.14234 -0.07978 D7 D8 D9 D10 D11 1 -0.01083 -0.01706 0.16973 0.16351 -0.15249 D12 D13 D14 D15 D16 1 0.05455 0.00846 0.01171 -0.15463 -0.15137 D17 D18 D19 D20 D21 1 -0.00626 -0.01808 -0.02218 0.02065 0.03343 D22 D23 D24 D25 D26 1 0.02833 0.01564 0.02119 -0.01497 -0.01821 D27 D28 D29 D30 D31 1 0.03272 0.02463 0.02120 0.02682 0.01873 D32 D33 D34 D35 D36 1 0.01530 -0.10443 -0.11252 -0.11595 0.05651 D37 D38 D39 D40 D41 1 0.05629 -0.00399 -0.00422 0.12407 0.12385 D42 D43 D44 D45 D46 1 0.00525 -0.00051 -0.00685 -0.00375 -0.00951 D47 D48 D49 D50 D51 1 -0.01585 0.11629 0.11053 0.10419 -0.06468 D52 D53 D54 D55 D56 1 -0.07029 0.00214 -0.00347 -0.11571 -0.12131 D57 D58 D59 D60 D61 1 -0.00184 0.00359 0.00885 -0.01285 -0.00742 D62 D63 D64 D65 D66 1 -0.00216 -0.00754 -0.00211 0.00315 -0.00562 D67 D68 D69 D70 D71 1 -0.00107 -0.00499 -0.00044 -0.19223 0.00378 D72 D73 D74 D75 D76 1 0.18318 -0.00190 0.00043 -0.00045 -0.00668 D77 D78 D79 D80 D81 1 -0.00674 0.00619 -0.00725 -0.02398 -0.01105 D82 D83 D84 D85 D86 1 -0.02449 0.00102 0.01396 0.00052 -0.00620 D87 D88 D89 D90 D91 1 -0.00294 0.00283 -0.00711 -0.00122 0.03771 D92 D93 D94 D95 D96 1 0.02777 0.03366 -0.00341 -0.01335 -0.00746 D97 D98 D99 D100 D101 1 -0.01596 -0.02404 -0.02747 0.04819 0.04796 D102 D103 D104 D105 D106 1 0.04404 0.03828 0.03194 -0.05584 -0.06144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06420 -0.12351 0.00624 -0.10115 2 R2 -0.00437 0.01942 0.00062 0.00730 3 R3 -0.00525 0.01424 0.00036 0.00732 4 R4 -0.00198 0.01460 0.00275 0.00830 5 R5 -0.00306 0.02092 -0.00090 0.01072 6 R6 0.32095 0.05180 0.00007 0.01461 7 R7 0.30934 0.04996 -0.00746 0.01956 8 R8 -0.06412 0.01026 -0.00136 0.01996 9 R9 -0.06484 0.00543 0.00187 0.02074 10 R10 -0.01986 0.01785 -0.00434 0.02482 11 R11 -0.01998 0.01821 -0.00220 0.02624 12 R12 0.00459 -0.00484 -0.00444 0.02875 13 R13 0.05802 -0.05959 0.00047 0.03494 14 R14 0.02721 -0.15852 -0.00288 0.03834 15 R15 0.00536 -0.00684 0.03046 0.04024 16 R16 0.05966 -0.05818 0.00247 0.04585 17 R17 0.02766 -0.15329 -0.01233 0.04901 18 R18 0.02617 -0.00655 0.00181 0.05032 19 R19 0.02557 -0.00603 0.00138 0.05311 20 R20 0.06067 -0.02355 0.01098 0.05869 21 R21 0.02555 -0.00562 -0.01312 0.06093 22 R22 0.02600 -0.00624 -0.01003 0.06882 23 R23 -0.00130 0.00282 0.00238 0.07111 24 R24 -0.01986 0.06567 0.00320 0.07792 25 R25 -0.00141 0.00178 0.06165 0.08419 26 R26 -0.02401 0.40063 0.01020 0.08665 27 R27 -0.00408 0.36122 -0.01315 0.08674 28 A1 -0.00086 0.01628 -0.00588 0.08757 29 A2 -0.02624 0.01845 0.00068 0.10071 30 A3 -0.00464 0.00707 0.01107 0.10983 31 A4 0.00141 0.01988 0.01583 0.11522 32 A5 -0.02892 0.01878 0.00964 0.12584 33 A6 -0.00973 0.00509 0.00406 0.13643 34 A7 -0.17007 0.20027 0.00123 0.14377 35 A8 -0.14463 0.17319 -0.00047 0.15884 36 A9 0.01151 -0.01640 -0.00298 0.15961 37 A10 0.02120 -0.00957 0.00013 0.19355 38 A11 0.02961 0.02504 0.01056 0.20938 39 A12 -0.05084 -0.01542 -0.01733 0.24873 40 A13 0.02229 -0.01160 0.00067 0.24997 41 A14 0.02841 0.02345 -0.00552 0.26630 42 A15 -0.05078 -0.01179 0.00061 0.30419 43 A16 -0.02579 0.00606 0.00102 0.30648 44 A17 0.04068 0.00155 0.01072 0.31141 45 A18 0.13601 -0.11917 -0.00183 0.31352 46 A19 -0.02276 0.01245 0.00351 0.32276 47 A20 -0.02119 0.02279 0.00353 0.32440 48 A21 -0.02244 0.01361 -0.00010 0.32719 49 A22 0.01142 -0.01151 -0.00081 0.32724 50 A23 0.02101 0.01090 0.00281 0.34045 51 A24 0.12080 -0.10183 0.00126 0.34057 52 A25 -0.02470 0.01240 -0.00334 0.34228 53 A26 -0.02224 0.02186 -0.00016 0.34284 54 A27 -0.02357 0.01244 -0.00051 0.34285 55 A28 0.01264 0.00023 0.00010 0.34286 56 A29 0.00665 -0.00977 -0.03171 0.34672 57 A30 -0.03235 0.01541 -0.00453 0.34806 58 A31 -0.01170 -0.00246 -0.00159 0.35331 59 A32 0.01073 0.00053 -0.00823 0.36727 60 A33 0.01495 -0.00500 0.02584 0.43405 61 A34 -0.02950 0.01171 -0.00257 0.48577 62 A35 0.00505 -0.00649 -0.00024 0.87392 63 A36 0.01215 0.00059 -0.01651 0.87843 64 A37 0.01423 -0.00669 0.000001000.00000 65 A38 0.00946 0.00265 0.000001000.00000 66 A39 -0.01065 -0.00269 0.000001000.00000 67 A40 -0.00397 -0.00013 0.000001000.00000 68 A41 -0.01001 0.01724 0.000001000.00000 69 A42 0.01271 -0.01706 0.000001000.00000 70 A43 -0.01269 0.01788 0.000001000.00000 71 A44 -0.00300 0.00032 0.000001000.00000 72 A45 0.01385 -0.01860 0.000001000.00000 73 A46 -0.02837 -0.01692 0.000001000.00000 74 A47 0.16723 -0.14122 0.000001000.00000 75 A48 -0.00431 -0.00402 0.000001000.00000 76 A49 0.00037 -0.02273 0.000001000.00000 77 A50 0.15307 -0.12351 0.000001000.00000 78 A51 -0.02037 0.00011 0.000001000.00000 79 A52 -0.02117 -0.02150 0.000001000.00000 80 A53 0.04580 -0.03367 0.000001000.00000 81 A54 0.13265 -0.05937 0.000001000.00000 82 A55 0.00238 -0.03017 0.000001000.00000 83 A56 0.03276 -0.02634 0.000001000.00000 84 A57 0.12713 -0.04994 0.000001000.00000 85 D1 -0.00896 -0.00948 0.000001000.00000 86 D2 0.15068 -0.19456 0.000001000.00000 87 D3 -0.15840 0.18653 0.000001000.00000 88 D4 0.00124 0.00145 0.000001000.00000 89 D5 -0.08962 0.14234 0.000001000.00000 90 D6 0.08093 -0.07978 0.000001000.00000 91 D7 -0.00539 -0.01083 0.000001000.00000 92 D8 -0.00088 -0.01706 0.000001000.00000 93 D9 -0.14107 0.16973 0.000001000.00000 94 D10 -0.13656 0.16351 0.000001000.00000 95 D11 0.13452 -0.15249 0.000001000.00000 96 D12 -0.04433 0.05455 0.000001000.00000 97 D13 0.00305 0.00846 0.000001000.00000 98 D14 -0.00265 0.01171 0.000001000.00000 99 D15 0.13898 -0.15463 0.000001000.00000 100 D16 0.13328 -0.15137 0.000001000.00000 101 D17 -0.00071 -0.00626 0.000001000.00000 102 D18 0.01860 -0.01808 0.000001000.00000 103 D19 0.01175 -0.02218 0.000001000.00000 104 D20 -0.00644 0.02065 0.000001000.00000 105 D21 -0.03493 0.03343 0.000001000.00000 106 D22 -0.01852 0.02833 0.000001000.00000 107 D23 0.00763 0.01564 0.000001000.00000 108 D24 0.00425 0.02119 0.000001000.00000 109 D25 -0.00662 -0.01497 0.000001000.00000 110 D26 -0.00266 -0.01821 0.000001000.00000 111 D27 -0.01070 0.03272 0.000001000.00000 112 D28 -0.01431 0.02463 0.000001000.00000 113 D29 -0.01188 0.02120 0.000001000.00000 114 D30 -0.00585 0.02682 0.000001000.00000 115 D31 -0.00945 0.01873 0.000001000.00000 116 D32 -0.00703 0.01530 0.000001000.00000 117 D33 0.17014 -0.10443 0.000001000.00000 118 D34 0.16654 -0.11252 0.000001000.00000 119 D35 0.16896 -0.11595 0.000001000.00000 120 D36 -0.03397 0.05651 0.000001000.00000 121 D37 -0.05072 0.05629 0.000001000.00000 122 D38 0.01364 -0.00399 0.000001000.00000 123 D39 -0.00311 -0.00422 0.000001000.00000 124 D40 -0.16168 0.12407 0.000001000.00000 125 D41 -0.17844 0.12385 0.000001000.00000 126 D42 -0.01600 0.00525 0.000001000.00000 127 D43 -0.01364 -0.00051 0.000001000.00000 128 D44 -0.01722 -0.00685 0.000001000.00000 129 D45 0.01135 -0.00375 0.000001000.00000 130 D46 0.01370 -0.00951 0.000001000.00000 131 D47 0.01013 -0.01585 0.000001000.00000 132 D48 -0.16721 0.11629 0.000001000.00000 133 D49 -0.16485 0.11053 0.000001000.00000 134 D50 -0.16843 0.10419 0.000001000.00000 135 D51 0.08006 -0.06468 0.000001000.00000 136 D52 0.06006 -0.07029 0.000001000.00000 137 D53 0.00120 0.00214 0.000001000.00000 138 D54 -0.01881 -0.00347 0.000001000.00000 139 D55 0.18053 -0.11571 0.000001000.00000 140 D56 0.16052 -0.12131 0.000001000.00000 141 D57 -0.00167 -0.00184 0.000001000.00000 142 D58 0.00163 0.00359 0.000001000.00000 143 D59 0.00149 0.00885 0.000001000.00000 144 D60 -0.00438 -0.01285 0.000001000.00000 145 D61 -0.00109 -0.00742 0.000001000.00000 146 D62 -0.00122 -0.00216 0.000001000.00000 147 D63 -0.00448 -0.00754 0.000001000.00000 148 D64 -0.00118 -0.00211 0.000001000.00000 149 D65 -0.00132 0.00315 0.000001000.00000 150 D66 -0.00332 -0.00562 0.000001000.00000 151 D67 0.01813 -0.00107 0.000001000.00000 152 D68 -0.02125 -0.00499 0.000001000.00000 153 D69 0.00019 -0.00044 0.000001000.00000 154 D70 0.19438 -0.19223 0.000001000.00000 155 D71 0.04494 0.00378 0.000001000.00000 156 D72 -0.20439 0.18318 0.000001000.00000 157 D73 -0.04474 -0.00190 0.000001000.00000 158 D74 -0.00105 0.00043 0.000001000.00000 159 D75 0.05710 -0.00045 0.000001000.00000 160 D76 0.06162 -0.00668 0.000001000.00000 161 D77 0.01239 -0.00674 0.000001000.00000 162 D78 0.02128 0.00619 0.000001000.00000 163 D79 0.04094 -0.00725 0.000001000.00000 164 D80 -0.01244 -0.02398 0.000001000.00000 165 D81 -0.00356 -0.01105 0.000001000.00000 166 D82 0.01610 -0.02449 0.000001000.00000 167 D83 -0.05089 0.00102 0.000001000.00000 168 D84 -0.04200 0.01396 0.000001000.00000 169 D85 -0.02234 0.00052 0.000001000.00000 170 D86 -0.03498 -0.00620 0.000001000.00000 171 D87 -0.04068 -0.00294 0.000001000.00000 172 D88 -0.00783 0.00283 0.000001000.00000 173 D89 -0.01903 -0.00711 0.000001000.00000 174 D90 -0.02608 -0.00122 0.000001000.00000 175 D91 -0.00922 0.03771 0.000001000.00000 176 D92 -0.02042 0.02777 0.000001000.00000 177 D93 -0.02747 0.03366 0.000001000.00000 178 D94 0.04517 -0.00341 0.000001000.00000 179 D95 0.03397 -0.01335 0.000001000.00000 180 D96 0.02692 -0.00746 0.000001000.00000 181 D97 -0.01056 -0.01596 0.000001000.00000 182 D98 -0.01416 -0.02404 0.000001000.00000 183 D99 -0.01174 -0.02747 0.000001000.00000 184 D100 -0.02727 0.04819 0.000001000.00000 185 D101 -0.04403 0.04796 0.000001000.00000 186 D102 -0.00238 0.04404 0.000001000.00000 187 D103 -0.00003 0.03828 0.000001000.00000 188 D104 -0.00361 0.03194 0.000001000.00000 189 D105 0.06791 -0.05584 0.000001000.00000 190 D106 0.04790 -0.06144 0.000001000.00000 RFO step: Lambda0=3.830144661D-04 Lambda=-5.50606110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02418058 RMS(Int)= 0.00022234 Iteration 2 RMS(Cart)= 0.00021971 RMS(Int)= 0.00010388 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67590 -0.00074 0.00000 -0.00220 -0.00188 2.67402 R2 2.04099 0.00479 0.00000 0.00495 0.00494 2.04593 R3 2.80014 -0.00208 0.00000 0.00414 0.00419 2.80433 R4 2.05243 0.00418 0.00000 0.00401 0.00388 2.05630 R5 2.80920 -0.00097 0.00000 0.00515 0.00519 2.81439 R6 3.27164 0.03726 0.00000 0.14140 0.14158 3.41323 R7 3.26885 0.03596 0.00000 0.13697 0.13710 3.40596 R8 2.69369 -0.01581 0.00000 -0.01196 -0.01208 2.68161 R9 2.69046 -0.01647 0.00000 -0.01289 -0.01301 2.67745 R10 2.31239 -0.00975 0.00000 -0.00271 -0.00271 2.30968 R11 2.31181 -0.00978 0.00000 -0.00257 -0.00257 2.30924 R12 2.08582 0.00007 0.00000 0.00058 0.00058 2.08640 R13 2.80926 0.01194 0.00000 0.01172 0.01169 2.82095 R14 2.68900 -0.00603 0.00000 -0.01404 -0.01405 2.67496 R15 2.08926 0.00031 0.00000 0.00041 0.00041 2.08967 R16 2.81484 0.01181 0.00000 0.01162 0.01156 2.82640 R17 2.69373 -0.00560 0.00000 -0.01413 -0.01418 2.67956 R18 2.10978 0.00806 0.00000 0.00847 0.00847 2.11825 R19 2.10686 0.00775 0.00000 0.00837 0.00837 2.11524 R20 2.83116 0.01654 0.00000 0.01991 0.01979 2.85096 R21 2.10675 0.00776 0.00000 0.00843 0.00843 2.11517 R22 2.10895 0.00801 0.00000 0.00857 0.00857 2.11752 R23 2.07678 0.00077 0.00000 0.00226 0.00226 2.07904 R24 2.59627 0.00996 0.00000 0.01632 0.01627 2.61254 R25 2.07583 0.00065 0.00000 0.00211 0.00211 2.07794 R26 3.86106 0.03005 0.00000 0.07506 0.07494 3.93600 R27 3.70229 0.03001 0.00000 0.07769 0.07772 3.78001 A1 2.25108 0.00298 0.00000 0.00414 0.00420 2.25528 A2 1.87928 -0.00366 0.00000 -0.00310 -0.00322 1.87606 A3 2.12748 0.00035 0.00000 -0.00431 -0.00436 2.12312 A4 2.28769 0.00358 0.00000 0.00241 0.00214 2.28983 A5 1.86880 -0.00434 0.00000 -0.00360 -0.00370 1.86510 A6 2.09443 0.00011 0.00000 -0.00379 -0.00361 2.09082 A7 1.57368 -0.00238 0.00000 -0.02752 -0.02750 1.54617 A8 1.48192 -0.00109 0.00000 -0.02128 -0.02133 1.46060 A9 1.88185 0.00191 0.00000 0.00171 0.00167 1.88352 A10 1.89562 0.00297 0.00000 0.00243 0.00256 1.89818 A11 2.30681 0.00887 0.00000 0.01674 0.01668 2.32348 A12 2.08073 -0.01184 0.00000 -0.01917 -0.01923 2.06150 A13 1.89901 0.00309 0.00000 0.00255 0.00267 1.90169 A14 2.30258 0.00837 0.00000 0.01552 0.01545 2.31803 A15 2.08144 -0.01147 0.00000 -0.01809 -0.01815 2.06328 A16 1.64758 -0.00304 0.00000 -0.01572 -0.01574 1.63185 A17 1.42223 0.00328 0.00000 0.01476 0.01480 1.43703 A18 2.00626 0.00784 0.00000 0.02616 0.02619 2.03245 A19 2.05208 -0.00114 0.00000 -0.00466 -0.00475 2.04733 A20 2.04140 -0.00174 0.00000 -0.00111 -0.00098 2.04042 A21 2.11069 -0.00062 0.00000 -0.00549 -0.00597 2.10472 A22 1.51767 -0.00007 0.00000 -0.00312 -0.00320 1.51447 A23 1.48791 0.00137 0.00000 0.00841 0.00848 1.49639 A24 2.08026 0.00700 0.00000 0.02145 0.02153 2.10179 A25 2.04550 -0.00156 0.00000 -0.00693 -0.00703 2.03847 A26 2.04722 -0.00203 0.00000 -0.00186 -0.00187 2.04535 A27 2.10516 -0.00028 0.00000 -0.00395 -0.00436 2.10080 A28 1.90670 0.00226 0.00000 0.00414 0.00416 1.91086 A29 1.87910 0.00073 0.00000 0.00138 0.00143 1.88052 A30 2.00701 -0.00413 0.00000 -0.00694 -0.00702 1.99999 A31 1.86770 -0.00220 0.00000 -0.00610 -0.00612 1.86159 A32 1.88032 0.00085 0.00000 0.00240 0.00246 1.88278 A33 1.91838 0.00256 0.00000 0.00501 0.00502 1.92340 A34 2.01956 -0.00398 0.00000 -0.00819 -0.00831 2.01124 A35 1.87208 0.00039 0.00000 0.00135 0.00140 1.87348 A36 1.90450 0.00247 0.00000 0.00500 0.00505 1.90954 A37 1.91554 0.00267 0.00000 0.00554 0.00557 1.92111 A38 1.87509 0.00058 0.00000 0.00245 0.00251 1.87761 A39 1.87216 -0.00208 0.00000 -0.00625 -0.00627 1.86589 A40 2.07803 -0.00046 0.00000 0.00271 0.00274 2.08076 A41 2.08882 0.00092 0.00000 -0.00150 -0.00166 2.08716 A42 2.11333 -0.00077 0.00000 -0.00236 -0.00233 2.11100 A43 2.07930 -0.00013 0.00000 -0.00320 -0.00342 2.07588 A44 2.08240 0.00005 0.00000 0.00323 0.00327 2.08567 A45 2.11710 -0.00034 0.00000 -0.00160 -0.00156 2.11554 A46 1.95445 -0.00340 0.00000 -0.01307 -0.01314 1.94132 A47 1.01096 0.00577 0.00000 0.03807 0.03803 1.04899 A48 2.01560 0.00126 0.00000 -0.00946 -0.00966 2.00594 A49 1.87755 -0.00037 0.00000 -0.00317 -0.00309 1.87446 A50 1.07469 0.00517 0.00000 0.03514 0.03504 1.10973 A51 2.07210 -0.00035 0.00000 -0.01442 -0.01457 2.05753 A52 1.96111 -0.00429 0.00000 -0.01865 -0.01872 1.94239 A53 1.67446 0.00159 0.00000 0.00878 0.00893 1.68339 A54 1.45063 0.01124 0.00000 0.03673 0.03675 1.48738 A55 1.88165 -0.00210 0.00000 -0.01053 -0.01052 1.87112 A56 1.71689 0.00012 0.00000 0.00543 0.00552 1.72241 A57 1.50214 0.01112 0.00000 0.03501 0.03497 1.53711 D1 -0.03035 -0.00113 0.00000 -0.00565 -0.00566 -0.03601 D2 -2.89387 0.00185 0.00000 0.01618 0.01616 -2.87771 D3 2.87057 -0.00280 0.00000 -0.02177 -0.02177 2.84880 D4 0.00705 0.00019 0.00000 0.00006 0.00005 0.00710 D5 -1.63198 0.00207 0.00000 -0.00857 -0.00877 -1.64075 D6 1.78040 0.00434 0.00000 0.00920 0.00896 1.78936 D7 -0.01718 -0.00088 0.00000 -0.00022 -0.00020 -0.01737 D8 3.13406 -0.00117 0.00000 -0.00125 -0.00126 3.13280 D9 2.90440 -0.00191 0.00000 -0.01356 -0.01341 2.89098 D10 -0.22756 -0.00220 0.00000 -0.01459 -0.01448 -0.24203 D11 1.55452 0.00202 0.00000 0.02505 0.02515 1.57967 D12 -1.89492 -0.00175 0.00000 0.00108 0.00115 -1.89376 D13 0.00542 0.00052 0.00000 0.00006 0.00005 0.00547 D14 3.12745 0.00034 0.00000 -0.00183 -0.00191 3.12555 D15 -2.89488 0.00234 0.00000 0.01782 0.01780 -2.87708 D16 0.22715 0.00216 0.00000 0.01593 0.01584 0.24299 D17 -2.21223 -0.00026 0.00000 -0.00140 -0.00151 -2.21374 D18 2.02449 0.00048 0.00000 0.00115 0.00126 2.02575 D19 -0.07412 -0.00108 0.00000 -0.00199 -0.00216 -0.07627 D20 2.25880 0.00078 0.00000 0.00084 0.00094 2.25975 D21 -1.97141 -0.00092 0.00000 -0.00664 -0.00664 -1.97804 D22 0.16861 0.00140 0.00000 -0.00060 -0.00053 0.16808 D23 0.02044 0.00125 0.00000 0.00030 0.00027 0.02072 D24 -3.12933 0.00162 0.00000 0.00138 0.00136 -3.12798 D25 -0.01611 -0.00111 0.00000 -0.00024 -0.00021 -0.01633 D26 -3.14102 -0.00118 0.00000 0.00098 0.00102 -3.14001 D27 0.54655 -0.00052 0.00000 0.00126 0.00126 0.54781 D28 2.56894 -0.00154 0.00000 -0.00303 -0.00301 2.56593 D29 -1.56960 -0.00048 0.00000 -0.00020 -0.00021 -1.56981 D30 -1.03359 0.00106 0.00000 0.01078 0.01079 -1.02280 D31 0.98880 0.00004 0.00000 0.00649 0.00651 0.99531 D32 3.13344 0.00110 0.00000 0.00931 0.00932 -3.14043 D33 2.53713 0.01052 0.00000 0.04001 0.03993 2.57706 D34 -1.72366 0.00950 0.00000 0.03572 0.03565 -1.68801 D35 0.42098 0.01057 0.00000 0.03854 0.03845 0.45943 D36 -1.82719 0.00146 0.00000 0.00895 0.00896 -1.81823 D37 1.23202 -0.00282 0.00000 -0.00674 -0.00678 1.22524 D38 0.08162 0.00182 0.00000 0.00603 0.00609 0.08771 D39 3.14083 -0.00246 0.00000 -0.00966 -0.00964 3.13118 D40 2.79659 -0.00745 0.00000 -0.02386 -0.02382 2.77278 D41 -0.42739 -0.01173 0.00000 -0.03954 -0.03955 -0.46694 D42 1.70568 -0.00099 0.00000 -0.00680 -0.00670 1.69898 D43 -2.43339 0.00008 0.00000 -0.00411 -0.00403 -2.43742 D44 -0.41067 -0.00089 0.00000 -0.00816 -0.00807 -0.41874 D45 -3.10949 -0.00013 0.00000 -0.00497 -0.00498 -3.11447 D46 -0.96538 0.00094 0.00000 -0.00228 -0.00231 -0.96769 D47 1.05734 -0.00003 0.00000 -0.00633 -0.00635 1.05099 D48 -0.41139 -0.01013 0.00000 -0.03671 -0.03666 -0.44804 D49 1.73273 -0.00906 0.00000 -0.03402 -0.03399 1.69874 D50 -2.52774 -0.01002 0.00000 -0.03807 -0.03803 -2.56576 D51 -1.35492 0.00508 0.00000 0.01682 0.01680 -1.33813 D52 1.68761 0.00028 0.00000 -0.00095 -0.00100 1.68660 D53 3.13579 0.00199 0.00000 0.00817 0.00816 -3.13923 D54 -0.10486 -0.00282 0.00000 -0.00960 -0.00964 -0.11450 D55 0.43811 0.01188 0.00000 0.04118 0.04122 0.47933 D56 -2.80255 0.00707 0.00000 0.02341 0.02342 -2.77913 D57 -0.00940 -0.00044 0.00000 -0.00196 -0.00198 -0.01138 D58 -2.13040 -0.00020 0.00000 -0.00223 -0.00221 -2.13261 D59 2.12267 0.00053 0.00000 0.00089 0.00088 2.12355 D60 -2.13986 -0.00123 0.00000 -0.00446 -0.00447 -2.14434 D61 2.02232 -0.00098 0.00000 -0.00473 -0.00471 2.01761 D62 -0.00780 -0.00026 0.00000 -0.00161 -0.00161 -0.00941 D63 2.11408 -0.00045 0.00000 -0.00123 -0.00127 2.11281 D64 -0.00692 -0.00021 0.00000 -0.00150 -0.00150 -0.00842 D65 -2.03704 0.00052 0.00000 0.00162 0.00160 -2.03545 D66 -0.01258 -0.00029 0.00000 -0.00164 -0.00162 -0.01420 D67 -3.05307 0.00459 0.00000 0.01622 0.01622 -3.03685 D68 3.04492 -0.00464 0.00000 -0.01740 -0.01738 3.02753 D69 0.00443 0.00024 0.00000 0.00045 0.00045 0.00488 D70 1.14386 0.00535 0.00000 0.03835 0.03834 1.18219 D71 -2.23841 0.00368 0.00000 0.02223 0.02223 -2.21618 D72 -1.17863 -0.00640 0.00000 -0.04581 -0.04574 -1.22437 D73 2.24103 -0.00341 0.00000 -0.02398 -0.02392 2.21712 D74 -0.00442 0.00008 0.00000 -0.00182 -0.00174 -0.00617 D75 -2.21544 0.00572 0.00000 0.02674 0.02665 -2.18880 D76 0.93579 0.00542 0.00000 0.02571 0.02559 0.96138 D77 -3.09009 0.00264 0.00000 0.00111 0.00110 -3.08900 D78 1.04463 0.00474 0.00000 0.00888 0.00891 1.05355 D79 -1.05904 0.00494 0.00000 0.01329 0.01300 -1.04604 D80 1.04286 -0.00295 0.00000 -0.01287 -0.01274 1.03012 D81 -1.10560 -0.00085 0.00000 -0.00510 -0.00493 -1.11052 D82 3.07392 -0.00065 0.00000 -0.00069 -0.00084 3.07308 D83 -0.93079 -0.00422 0.00000 -0.02175 -0.02154 -0.95233 D84 -3.07925 -0.00212 0.00000 -0.01399 -0.01373 -3.09297 D85 1.10027 -0.00192 0.00000 -0.00957 -0.00964 1.09063 D86 2.13308 -0.00385 0.00000 -0.01733 -0.01708 2.11600 D87 -1.02808 -0.00404 0.00000 -0.01923 -0.01903 -1.04711 D88 3.10889 -0.00232 0.00000 0.00238 0.00233 3.11123 D89 -1.04192 -0.00478 0.00000 -0.00675 -0.00685 -1.04877 D90 1.05927 -0.00362 0.00000 -0.00615 -0.00608 1.05319 D91 -0.94459 0.00183 0.00000 0.00586 0.00587 -0.93872 D92 1.18778 -0.00064 0.00000 -0.00326 -0.00331 1.18447 D93 -2.99421 0.00053 0.00000 -0.00266 -0.00254 -2.99675 D94 0.98564 0.00407 0.00000 0.02011 0.01990 1.00554 D95 3.11801 0.00160 0.00000 0.01098 0.01072 3.12873 D96 -1.06398 0.00277 0.00000 0.01158 0.01149 -1.05249 D97 1.04458 -0.00351 0.00000 -0.00776 -0.00775 1.03683 D98 3.06697 -0.00453 0.00000 -0.01204 -0.01202 3.05495 D99 -1.07157 -0.00347 0.00000 -0.00922 -0.00922 -1.08080 D100 -1.86662 0.00115 0.00000 0.00873 0.00865 -1.85798 D101 1.19258 -0.00313 0.00000 -0.00696 -0.00709 1.18549 D102 1.16591 0.00293 0.00000 0.00694 0.00689 1.17280 D103 -2.97316 0.00400 0.00000 0.00964 0.00955 -2.96361 D104 -0.95044 0.00303 0.00000 0.00558 0.00552 -0.94492 D105 -1.26190 0.00520 0.00000 0.01431 0.01441 -1.24750 D106 1.78062 0.00040 0.00000 -0.00346 -0.00339 1.77723 Item Value Threshold Converged? Maximum Force 0.037261 0.000450 NO RMS Force 0.006851 0.000300 NO Maximum Displacement 0.109122 0.001800 NO RMS Displacement 0.024160 0.001200 NO Predicted change in Energy=-2.197970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453022 -1.138612 0.189808 2 6 0 1.654109 -1.002490 -1.204233 3 1 0 0.653760 -1.640458 0.720361 4 1 0 1.086754 -1.383886 -2.050822 5 8 0 3.686686 -0.446310 -0.129110 6 6 0 2.725341 -0.775067 0.861561 7 6 0 3.063535 -0.561297 -1.396354 8 8 0 3.729669 -0.319395 -2.391854 9 8 0 3.065437 -0.721736 2.034311 10 6 0 -0.212616 -0.058773 0.820542 11 6 0 0.200124 0.178590 -1.905771 12 1 0 -0.339367 -0.120633 1.915573 13 1 0 -1.202426 -1.869010 0.233640 14 1 0 0.378475 0.308577 -2.989331 15 6 0 -1.209521 -0.778565 -0.025907 16 1 0 -2.225647 -0.391905 0.240349 17 6 0 -0.977713 -0.654633 -1.511494 18 1 0 -1.879554 -0.212430 -2.005432 19 1 0 -0.855764 -1.689914 -1.922512 20 6 0 0.476975 1.070788 0.318278 21 1 0 0.924723 1.784872 1.025386 22 6 0 0.677875 1.197938 -1.043623 23 1 0 1.292653 2.011316 -1.455429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415032 0.000000 3 H 1.082661 2.260921 0.000000 4 H 2.283579 1.088148 2.816517 0.000000 5 O 2.360137 2.365713 3.368417 3.366255 0.000000 6 C 1.483986 2.338112 2.249508 3.396705 1.419047 7 C 2.333014 1.489310 3.384093 2.238894 1.416844 8 O 3.538251 2.486968 4.570810 2.869572 2.266708 9 O 2.485128 3.543845 2.895980 4.587149 2.267642 10 C 2.082841 2.911182 1.806203 3.418920 4.031945 11 C 2.774208 2.000295 3.226653 1.802355 3.962719 12 H 2.688346 3.805891 2.173638 4.400218 4.527239 13 H 2.754416 3.313326 1.932501 3.270238 5.104810 14 H 3.654577 2.555918 4.199564 2.060798 4.437903 15 C 2.695422 3.104669 2.184397 3.120828 4.908552 16 H 3.754029 4.184751 3.174946 4.147950 5.924115 17 C 3.006183 2.672434 2.935086 2.254930 4.869395 18 H 4.096700 3.708489 3.985836 3.189569 5.878632 19 H 3.177471 2.699618 3.043991 1.970658 5.039513 20 C 2.418806 2.828811 2.746594 3.465529 3.578266 21 H 3.086106 3.643157 3.449543 4.419314 3.733560 22 C 2.753484 2.412615 3.341963 2.801329 3.548638 23 H 3.557326 3.045780 4.298569 3.453155 3.678375 6 7 8 9 10 6 C 0.000000 7 C 2.293088 0.000000 8 O 3.435262 1.221995 0.000000 9 O 1.222232 3.434415 4.493775 0.000000 10 C 3.024294 3.987521 5.092055 3.557863 0.000000 11 C 3.865788 3.001010 3.597493 4.954276 2.767576 12 H 3.306306 4.768940 5.928784 3.459496 1.104077 13 H 4.125331 4.750307 5.798283 4.772139 2.145025 14 H 4.638043 3.240957 3.461478 5.789498 3.872914 15 C 4.033702 4.492698 5.495829 4.745840 1.492781 16 H 5.004498 5.539218 6.511493 5.596665 2.121295 17 C 4.399831 4.043966 4.800715 5.378132 2.525631 18 H 5.453556 4.992676 5.623535 6.405611 3.284573 19 H 4.627345 4.112362 4.808825 5.654169 3.255549 20 C 2.959306 3.506274 4.456169 3.585812 1.415526 21 H 3.134063 3.992975 4.896243 3.447270 2.175898 22 C 3.422659 2.985080 3.665170 4.342727 2.418142 23 H 3.896790 3.123756 3.499736 4.773952 3.425076 11 12 13 14 15 11 C 0.000000 12 H 3.870821 0.000000 13 H 3.276720 2.574994 0.000000 14 H 1.105807 4.975701 4.198652 0.000000 15 C 2.537150 2.226969 1.120931 3.533481 0.000000 16 H 3.288717 2.537325 1.796904 4.207489 1.119335 17 C 1.495666 3.526674 2.137919 2.225090 1.508662 18 H 2.118464 4.213654 2.866392 2.517579 2.165172 19 H 2.146273 4.178541 2.191173 2.579809 2.133731 20 C 2.412273 2.153427 3.386734 3.395725 2.526428 21 H 3.420068 2.453835 4.301451 4.312284 3.497345 22 C 1.417962 3.395623 3.817474 2.160181 2.916260 23 H 2.180667 4.309564 4.912769 2.467366 4.010965 16 17 18 19 20 16 H 0.000000 17 C 2.166868 0.000000 18 H 2.279369 1.119301 0.000000 19 H 2.870431 1.120542 1.799439 0.000000 20 C 3.074038 2.905385 3.549579 3.797211 0.000000 21 H 3.908897 4.000776 4.586834 4.892277 1.100180 22 C 3.550581 2.528220 3.074843 3.385880 1.382499 23 H 4.585800 3.502141 3.912857 4.304993 2.167016 21 22 23 21 H 0.000000 22 C 2.164769 0.000000 23 H 2.518153 1.099599 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 -0.198355 0.666357 -0.750913 2 6 0 -0.269988 -0.746645 -0.726224 3 1 0 0.511189 1.307031 -1.259084 4 1 0 0.334650 -1.503697 -1.221555 5 8 0 -2.335443 0.089797 0.068038 6 6 0 -1.489934 1.187436 -0.238550 7 6 0 -1.618897 -1.101767 -0.204328 8 8 0 -2.177638 -2.170213 -0.005574 9 8 0 -1.922245 2.316014 -0.056150 10 6 0 1.488483 1.353775 0.259166 11 6 0 1.326765 -1.408992 0.280185 12 1 0 1.517320 2.457130 0.286773 13 1 0 2.377832 1.011338 -1.662533 14 1 0 1.251097 -2.511297 0.324975 15 6 0 2.493006 0.663908 -0.603046 16 1 0 3.510513 0.988225 -0.267770 17 6 0 2.397601 -0.841720 -0.596473 18 1 0 3.369968 -1.286806 -0.265965 19 1 0 2.229148 -1.174764 -1.653033 20 6 0 0.935160 0.699031 1.385602 21 1 0 0.487393 1.300900 2.190371 22 6 0 0.860299 -0.681314 1.404245 23 1 0 0.348658 -1.213261 2.219336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938029 0.8146862 0.6083509 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 420.9910848352 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= 14.068913 Diff= 0.973D+01 RMSDP= 0.188D+00. It= 2 PL= 0.521D-01 DiagD=T ESCF= 1.116959 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= 0.221338 Diff=-0.896D+00 RMSDP= 0.251D-02. It= 4 PL= 0.443D-02 DiagD=F ESCF= 0.076622 Diff=-0.145D+00 RMSDP= 0.376D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= 0.117486 Diff= 0.409D-01 RMSDP= 0.213D-03. It= 6 PL= 0.809D-03 DiagD=F ESCF= 0.116628 Diff=-0.858D-03 RMSDP= 0.310D-03. It= 7 PL= 0.169D-03 DiagD=F ESCF= 0.115498 Diff=-0.113D-02 RMSDP= 0.693D-04. It= 8 PL= 0.172D-03 DiagD=F ESCF= 0.115933 Diff= 0.435D-03 RMSDP= 0.531D-04. 3-point extrapolation. It= 9 PL= 0.126D-03 DiagD=F ESCF= 0.115889 Diff=-0.443D-04 RMSDP= 0.143D-03. It= 10 PL= 0.512D-03 DiagD=F ESCF= 0.115871 Diff=-0.182D-04 RMSDP= 0.599D-04. It= 11 PL= 0.140D-03 DiagD=F ESCF= 0.115908 Diff= 0.371D-04 RMSDP= 0.465D-04. It= 12 PL= 0.112D-03 DiagD=F ESCF= 0.115874 Diff=-0.340D-04 RMSDP= 0.153D-03. It= 13 PL= 0.128D-04 DiagD=F ESCF= 0.115666 Diff=-0.208D-03 RMSDP= 0.216D-05. It= 14 PL= 0.959D-05 DiagD=F ESCF= 0.115823 Diff= 0.158D-03 RMSDP= 0.133D-05. It= 15 PL= 0.445D-05 DiagD=F ESCF= 0.115823 Diff=-0.301D-07 RMSDP= 0.160D-05. It= 16 PL= 0.216D-05 DiagD=F ESCF= 0.115823 Diff=-0.323D-07 RMSDP= 0.501D-06. It= 17 PL= 0.133D-05 DiagD=F ESCF= 0.115823 Diff= 0.701D-08 RMSDP= 0.383D-06. 3-point extrapolation. It= 18 PL= 0.101D-05 DiagD=F ESCF= 0.115823 Diff=-0.229D-08 RMSDP= 0.104D-05. It= 19 PL= 0.410D-05 DiagD=F ESCF= 0.115823 Diff=-0.966D-09 RMSDP= 0.433D-06. It= 20 PL= 0.109D-05 DiagD=F ESCF= 0.115823 Diff= 0.187D-08 RMSDP= 0.333D-06. It= 21 PL= 0.871D-06 DiagD=F ESCF= 0.115823 Diff=-0.172D-08 RMSDP= 0.947D-06. It= 22 PL= 0.143D-06 DiagD=F ESCF= 0.115823 Diff=-0.844D-08 RMSDP= 0.467D-07. Energy= 0.004256512384 NIter= 23. Dipole moment= 2.749148 -0.130974 -0.459790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015036008 -0.017139189 -0.006553291 2 6 0.007832354 -0.010452276 0.007714448 3 1 0.016442569 -0.035667959 0.004560213 4 1 0.017975986 -0.035856084 -0.004069712 5 8 -0.006302271 -0.002200892 -0.001463762 6 6 -0.000776689 0.002457004 -0.005644045 7 6 -0.001673571 0.002908496 0.005770621 8 8 0.001114082 -0.000241480 0.008098816 9 8 0.003714284 0.000971653 -0.007455610 10 6 0.000138553 0.046838866 -0.011389626 11 6 -0.001668894 0.042176827 0.017593313 12 1 0.002361604 -0.006113709 -0.000582063 13 1 -0.003888097 -0.003392812 0.003142500 14 1 -0.000105146 -0.002960410 0.000094673 15 6 -0.003226206 0.004427502 0.006857383 16 1 -0.003441902 0.001990106 0.000536254 17 6 -0.000885128 0.004739723 -0.007421006 18 1 -0.003421772 0.001708929 -0.001150951 19 1 -0.002147340 -0.002735253 -0.004629564 20 6 -0.020473682 0.002516406 0.013389832 21 1 0.000812254 -0.000238589 -0.000307107 22 6 -0.017381980 0.006222989 -0.017473005 23 1 -0.000035017 0.000040151 0.000381690 ------------------------------------------------------------------- Cartesian Forces: Max 0.046838866 RMS 0.012173160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029668514 RMS 0.004976601 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.10464 0.00730 0.00733 0.00839 0.01060 Eigenvalues --- 0.01466 0.01972 0.02004 0.02102 0.02506 Eigenvalues --- 0.02658 0.02924 0.03513 0.03555 0.03859 Eigenvalues --- 0.04653 0.04825 0.05030 0.05297 0.05848 Eigenvalues --- 0.06028 0.06987 0.07096 0.07734 0.07905 Eigenvalues --- 0.08466 0.08619 0.08693 0.09800 0.10796 Eigenvalues --- 0.11484 0.12561 0.13478 0.14396 0.15842 Eigenvalues --- 0.15950 0.19309 0.20896 0.24865 0.24996 Eigenvalues --- 0.26788 0.30407 0.30855 0.31307 0.31506 Eigenvalues --- 0.32300 0.32563 0.32719 0.32724 0.34048 Eigenvalues --- 0.34057 0.34156 0.34284 0.34285 0.34286 Eigenvalues --- 0.34363 0.34805 0.35350 0.36737 0.43982 Eigenvalues --- 0.48657 0.87392 0.878221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12968 0.01806 0.01395 0.01309 0.02078 R6 R7 R8 R9 R10 1 0.11026 0.10723 0.00769 0.00259 0.01769 R11 R12 R13 R14 R15 1 0.01814 -0.00547 -0.06347 -0.16891 -0.00768 R16 R17 R18 R19 R20 1 -0.06210 -0.16399 -0.00624 -0.00552 -0.02349 R21 R22 R23 R24 R25 1 -0.00511 -0.00586 0.00273 0.06830 0.00162 R26 R27 A1 A2 A3 1 0.42976 0.39216 0.01950 0.01823 0.00579 A4 A5 A6 A7 A8 1 0.02225 0.01888 0.00424 0.18411 0.16080 A9 A10 A11 A12 A13 1 -0.01783 -0.00868 0.02915 -0.02042 -0.01093 A14 A15 A16 A17 A18 1 0.02733 -0.01635 -0.00272 0.00501 -0.10755 A19 A20 A21 A22 A23 1 0.01067 0.02457 0.01382 -0.01444 0.01214 A24 A25 A26 A27 A28 1 -0.09290 0.00958 0.02338 0.01329 0.00030 A29 A30 A31 A32 A33 1 -0.00964 0.01429 -0.00390 0.00160 -0.00382 A34 A35 A36 A37 A38 1 0.00998 -0.00623 0.00099 -0.00537 0.00395 A39 A40 A41 A42 A43 1 -0.00431 0.00157 0.01707 -0.01919 0.01726 A44 A45 A46 A47 A48 1 0.00213 -0.02067 -0.02045 -0.12583 -0.01168 A49 A50 A51 A52 A53 1 -0.02294 -0.10965 -0.00898 -0.02873 -0.03049 A54 A55 A56 A57 D1 1 -0.04851 -0.03423 -0.02412 -0.03977 -0.01246 D2 D3 D4 D5 D6 1 -0.19002 0.17907 0.00150 0.13645 -0.08069 D7 D8 D9 D10 D11 1 -0.01055 -0.01696 0.16566 0.15926 -0.13886 D12 D13 D14 D15 D16 1 0.06015 0.00806 0.01039 -0.14862 -0.14630 D17 D18 D19 D20 D21 1 -0.00830 -0.01939 -0.02278 0.02059 0.03064 D22 D23 D24 D25 D26 1 0.02731 0.01513 0.02070 -0.01442 -0.01696 D27 D28 D29 D30 D31 1 0.03147 0.02176 0.01927 0.03340 0.02369 D32 D33 D34 D35 D36 1 0.02120 -0.08946 -0.09918 -0.10167 0.06109 D37 D38 D39 D40 D41 1 0.05374 -0.00165 -0.00900 0.11726 0.10991 D42 D43 D44 D45 D46 1 0.00382 -0.00113 -0.00908 -0.00741 -0.01237 D47 D48 D49 D50 D51 1 -0.02032 0.10309 0.09813 0.09018 -0.05792 D52 D53 D54 D55 D56 1 -0.07161 0.00628 -0.00741 -0.10100 -0.11469 D57 D58 D59 D60 D61 1 -0.00284 0.00238 0.00815 -0.01399 -0.00877 D62 D63 D64 D65 D66 1 -0.00300 -0.00819 -0.00296 0.00281 -0.00654 D67 D68 D69 D70 D71 1 0.00576 -0.01278 -0.00049 -0.17667 0.01486 D72 D73 D74 D75 D76 1 0.16339 -0.01418 -0.00083 0.01014 0.00373 D77 D78 D79 D80 D81 1 -0.00752 0.00767 -0.00320 -0.02873 -0.01353 D82 D83 D84 D85 D86 1 -0.02441 -0.00828 0.00691 -0.00396 -0.01304 D87 D88 D89 D90 D91 1 -0.01072 0.00615 -0.00695 -0.00097 0.03875 D92 D93 D94 D95 D96 1 0.02566 0.03163 0.00570 -0.00740 -0.00142 D97 D98 D99 D100 D101 1 -0.01630 -0.02602 -0.02851 0.05289 0.04554 D102 D103 D104 D105 D106 1 0.04451 0.03956 0.03161 -0.05040 -0.06409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06239 -0.12968 0.01624 -0.10464 2 R2 -0.00247 0.01806 0.00070 0.00730 3 R3 -0.00259 0.01395 -0.00004 0.00733 4 R4 -0.00106 0.01309 0.00214 0.00839 5 R5 -0.00070 0.02078 -0.00069 0.01060 6 R6 0.32100 0.11026 0.00019 0.01466 7 R7 0.31001 0.10723 -0.00896 0.01972 8 R8 -0.05846 0.00769 -0.00064 0.02004 9 R9 -0.05916 0.00259 0.00235 0.02102 10 R10 -0.01778 0.01769 -0.00579 0.02506 11 R11 -0.01785 0.01814 -0.00246 0.02658 12 R12 0.00473 -0.00547 -0.00762 0.02924 13 R13 0.05417 -0.06347 0.03373 0.03513 14 R14 0.02487 -0.16891 0.01313 0.03555 15 R15 0.00529 -0.00768 0.00087 0.03859 16 R16 0.05548 -0.06210 0.00242 0.04653 17 R17 0.02502 -0.16399 -0.00826 0.04825 18 R18 0.02409 -0.00624 0.00107 0.05030 19 R19 0.02362 -0.00552 0.00264 0.05297 20 R20 0.05640 -0.02349 0.00790 0.05848 21 R21 0.02361 -0.00511 -0.01190 0.06028 22 R22 0.02398 -0.00586 0.00169 0.06987 23 R23 -0.00103 0.00273 0.00199 0.07096 24 R24 -0.01671 0.06830 -0.00940 0.07734 25 R25 -0.00112 0.00162 0.03937 0.07905 26 R26 -0.03238 0.42976 0.00301 0.08466 27 R27 -0.00992 0.39216 0.00125 0.08619 28 A1 -0.00326 0.01950 0.00134 0.08693 29 A2 -0.02475 0.01823 0.00362 0.09800 30 A3 -0.00689 0.00579 0.00465 0.10796 31 A4 -0.00438 0.02225 0.00936 0.11484 32 A5 -0.02697 0.01888 0.00331 0.12561 33 A6 -0.00992 0.00424 0.00266 0.13478 34 A7 -0.17219 0.18411 0.00078 0.14396 35 A8 -0.14674 0.16080 -0.00037 0.15842 36 A9 0.01121 -0.01783 -0.00227 0.15950 37 A10 0.01972 -0.00868 -0.00003 0.19309 38 A11 0.02866 0.02915 0.00672 0.20896 39 A12 -0.04841 -0.02042 -0.01056 0.24865 40 A13 0.02065 -0.01093 0.00026 0.24996 41 A14 0.02748 0.02733 -0.00318 0.26788 42 A15 -0.04821 -0.01635 0.00042 0.30407 43 A16 -0.02563 -0.00272 0.00070 0.30855 44 A17 0.04103 0.00501 0.00637 0.31307 45 A18 0.13267 -0.10755 -0.00088 0.31506 46 A19 -0.02304 0.01067 0.00068 0.32300 47 A20 -0.01914 0.02457 0.00019 0.32563 48 A21 -0.02772 0.01382 -0.00021 0.32719 49 A22 0.01158 -0.01444 -0.00091 0.32724 50 A23 0.02160 0.01214 0.00092 0.34048 51 A24 0.11713 -0.09290 0.00014 0.34057 52 A25 -0.02507 0.00958 -0.01250 0.34156 53 A26 -0.02098 0.02338 -0.00023 0.34284 54 A27 -0.02829 0.01329 -0.00059 0.34285 55 A28 0.01161 0.00030 0.00010 0.34286 56 A29 0.00660 -0.00964 0.01506 0.34363 57 A30 -0.03105 0.01429 -0.00082 0.34805 58 A31 -0.01080 -0.00390 0.00052 0.35350 59 A32 0.01121 0.00160 -0.00445 0.36737 60 A33 0.01348 -0.00382 0.01174 0.43982 61 A34 -0.02905 0.00998 -0.00100 0.48657 62 A35 0.00531 -0.00623 -0.00019 0.87392 63 A36 0.01143 0.00099 -0.00986 0.87822 64 A37 0.01302 -0.00537 0.000001000.00000 65 A38 0.01022 0.00395 0.000001000.00000 66 A39 -0.01002 -0.00431 0.000001000.00000 67 A40 -0.00271 0.00157 0.000001000.00000 68 A41 -0.01138 0.01707 0.000001000.00000 69 A42 0.01276 -0.01919 0.000001000.00000 70 A43 -0.01388 0.01726 0.000001000.00000 71 A44 -0.00189 0.00213 0.000001000.00000 72 A45 0.01386 -0.02067 0.000001000.00000 73 A46 -0.02771 -0.02045 0.000001000.00000 74 A47 0.17050 -0.12583 0.000001000.00000 75 A48 -0.00701 -0.01168 0.000001000.00000 76 A49 0.00068 -0.02294 0.000001000.00000 77 A50 0.15582 -0.10965 0.000001000.00000 78 A51 -0.02250 -0.00898 0.000001000.00000 79 A52 -0.02196 -0.02873 0.000001000.00000 80 A53 0.04625 -0.03049 0.000001000.00000 81 A54 0.13043 -0.04851 0.000001000.00000 82 A55 0.00190 -0.03423 0.000001000.00000 83 A56 0.03328 -0.02412 0.000001000.00000 84 A57 0.12396 -0.03977 0.000001000.00000 85 D1 -0.00819 -0.01246 0.000001000.00000 86 D2 0.15555 -0.19002 0.000001000.00000 87 D3 -0.16288 0.17907 0.000001000.00000 88 D4 0.00085 0.00150 0.000001000.00000 89 D5 -0.09576 0.13645 0.000001000.00000 90 D6 0.08016 -0.08069 0.000001000.00000 91 D7 -0.00468 -0.01055 0.000001000.00000 92 D8 -0.00060 -0.01696 0.000001000.00000 93 D9 -0.14426 0.16566 0.000001000.00000 94 D10 -0.14018 0.15926 0.000001000.00000 95 D11 0.13882 -0.13886 0.000001000.00000 96 D12 -0.04450 0.06015 0.000001000.00000 97 D13 0.00300 0.00806 0.000001000.00000 98 D14 -0.00247 0.01039 0.000001000.00000 99 D15 0.14282 -0.14862 0.000001000.00000 100 D16 0.13735 -0.14630 0.000001000.00000 101 D17 -0.00025 -0.00830 0.000001000.00000 102 D18 0.01993 -0.01939 0.000001000.00000 103 D19 0.01261 -0.02278 0.000001000.00000 104 D20 -0.00722 0.02059 0.000001000.00000 105 D21 -0.03599 0.03064 0.000001000.00000 106 D22 -0.02155 0.02731 0.000001000.00000 107 D23 0.00689 0.01513 0.000001000.00000 108 D24 0.00389 0.02070 0.000001000.00000 109 D25 -0.00613 -0.01442 0.000001000.00000 110 D26 -0.00250 -0.01696 0.000001000.00000 111 D27 -0.00861 0.03147 0.000001000.00000 112 D28 -0.01170 0.02176 0.000001000.00000 113 D29 -0.01039 0.01927 0.000001000.00000 114 D30 -0.00385 0.03340 0.000001000.00000 115 D31 -0.00693 0.02369 0.000001000.00000 116 D32 -0.00562 0.02120 0.000001000.00000 117 D33 0.16704 -0.08946 0.000001000.00000 118 D34 0.16395 -0.09918 0.000001000.00000 119 D35 0.16527 -0.10167 0.000001000.00000 120 D36 -0.03640 0.06109 0.000001000.00000 121 D37 -0.05094 0.05374 0.000001000.00000 122 D38 0.01049 -0.00165 0.000001000.00000 123 D39 -0.00406 -0.00900 0.000001000.00000 124 D40 -0.16072 0.11726 0.000001000.00000 125 D41 -0.17527 0.10991 0.000001000.00000 126 D42 -0.01800 0.00382 0.000001000.00000 127 D43 -0.01676 -0.00113 0.000001000.00000 128 D44 -0.01981 -0.00908 0.000001000.00000 129 D45 0.00935 -0.00741 0.000001000.00000 130 D46 0.01059 -0.01237 0.000001000.00000 131 D47 0.00754 -0.02032 0.000001000.00000 132 D48 -0.16379 0.10309 0.000001000.00000 133 D49 -0.16255 0.09813 0.000001000.00000 134 D50 -0.16559 0.09018 0.000001000.00000 135 D51 0.08055 -0.05792 0.000001000.00000 136 D52 0.06335 -0.07161 0.000001000.00000 137 D53 0.00231 0.00628 0.000001000.00000 138 D54 -0.01489 -0.00741 0.000001000.00000 139 D55 0.17719 -0.10100 0.000001000.00000 140 D56 0.15999 -0.11469 0.000001000.00000 141 D57 -0.00159 -0.00284 0.000001000.00000 142 D58 0.00214 0.00238 0.000001000.00000 143 D59 0.00140 0.00815 0.000001000.00000 144 D60 -0.00409 -0.01399 0.000001000.00000 145 D61 -0.00035 -0.00877 0.000001000.00000 146 D62 -0.00109 -0.00300 0.000001000.00000 147 D63 -0.00482 -0.00819 0.000001000.00000 148 D64 -0.00108 -0.00296 0.000001000.00000 149 D65 -0.00182 0.00281 0.000001000.00000 150 D66 -0.00285 -0.00654 0.000001000.00000 151 D67 0.01579 0.00576 0.000001000.00000 152 D68 -0.01857 -0.01278 0.000001000.00000 153 D69 0.00007 -0.00049 0.000001000.00000 154 D70 0.19941 -0.17667 0.000001000.00000 155 D71 0.04472 0.01486 0.000001000.00000 156 D72 -0.20846 0.16339 0.000001000.00000 157 D73 -0.04472 -0.01418 0.000001000.00000 158 D74 -0.00085 -0.00083 0.000001000.00000 159 D75 0.05573 0.01014 0.000001000.00000 160 D76 0.05981 0.00373 0.000001000.00000 161 D77 0.01001 -0.00752 0.000001000.00000 162 D78 0.01994 0.00767 0.000001000.00000 163 D79 0.03857 -0.00320 0.000001000.00000 164 D80 -0.01195 -0.02873 0.000001000.00000 165 D81 -0.00202 -0.01353 0.000001000.00000 166 D82 0.01660 -0.02441 0.000001000.00000 167 D83 -0.05047 -0.00828 0.000001000.00000 168 D84 -0.04054 0.00691 0.000001000.00000 169 D85 -0.02191 -0.00396 0.000001000.00000 170 D86 -0.03273 -0.01304 0.000001000.00000 171 D87 -0.03820 -0.01072 0.000001000.00000 172 D88 -0.00621 0.00615 0.000001000.00000 173 D89 -0.01810 -0.00695 0.000001000.00000 174 D90 -0.02555 -0.00097 0.000001000.00000 175 D91 -0.00982 0.03875 0.000001000.00000 176 D92 -0.02171 0.02566 0.000001000.00000 177 D93 -0.02917 0.03163 0.000001000.00000 178 D94 0.04407 0.00570 0.000001000.00000 179 D95 0.03218 -0.00740 0.000001000.00000 180 D96 0.02472 -0.00142 0.000001000.00000 181 D97 -0.00954 -0.01630 0.000001000.00000 182 D98 -0.01263 -0.02602 0.000001000.00000 183 D99 -0.01131 -0.02851 0.000001000.00000 184 D100 -0.02951 0.05289 0.000001000.00000 185 D101 -0.04405 0.04554 0.000001000.00000 186 D102 -0.00373 0.04451 0.000001000.00000 187 D103 -0.00249 0.03956 0.000001000.00000 188 D104 -0.00554 0.03161 0.000001000.00000 189 D105 0.06735 -0.05040 0.000001000.00000 190 D106 0.05014 -0.06409 0.000001000.00000 RFO step: Lambda0=2.461984757D-03 Lambda=-4.03217770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.01968262 RMS(Int)= 0.00024702 Iteration 2 RMS(Cart)= 0.00022422 RMS(Int)= 0.00013495 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67402 -0.00630 0.00000 -0.00701 -0.00680 2.66723 R2 2.04593 0.00307 0.00000 0.00171 0.00208 2.04801 R3 2.80433 -0.00255 0.00000 -0.00371 -0.00366 2.80067 R4 2.05630 0.00248 0.00000 0.00074 0.00089 2.05719 R5 2.81439 -0.00178 0.00000 -0.00360 -0.00355 2.81083 R6 3.41323 0.02967 0.00000 0.13369 0.13382 3.54705 R7 3.40596 0.02885 0.00000 0.13058 0.13068 3.53664 R8 2.68161 -0.01038 0.00000 -0.01084 -0.01097 2.67064 R9 2.67745 -0.01082 0.00000 -0.01112 -0.01125 2.66620 R10 2.30968 -0.00608 0.00000 -0.00382 -0.00382 2.30586 R11 2.30924 -0.00604 0.00000 -0.00367 -0.00367 2.30557 R12 2.08640 -0.00051 0.00000 -0.00098 -0.00098 2.08542 R13 2.82095 0.00277 0.00000 0.00059 0.00059 2.82154 R14 2.67496 -0.00964 0.00000 -0.01101 -0.01097 2.66399 R15 2.08967 -0.00046 0.00000 -0.00120 -0.00120 2.08847 R16 2.82640 0.00266 0.00000 0.00011 0.00003 2.82643 R17 2.67956 -0.00938 0.00000 -0.01169 -0.01170 2.66786 R18 2.11825 0.00400 0.00000 0.00355 0.00355 2.12180 R19 2.11524 0.00394 0.00000 0.00383 0.00383 2.11907 R20 2.85096 0.00745 0.00000 0.00887 0.00878 2.85974 R21 2.11517 0.00394 0.00000 0.00379 0.00379 2.11897 R22 2.11752 0.00399 0.00000 0.00364 0.00364 2.12116 R23 2.07904 -0.00002 0.00000 -0.00039 -0.00039 2.07865 R24 2.61254 0.00528 0.00000 0.00317 0.00321 2.61576 R25 2.07794 -0.00013 0.00000 -0.00048 -0.00048 2.07746 R26 3.93600 0.02242 0.00000 0.03074 0.03047 3.96647 R27 3.78001 0.02302 0.00000 0.04074 0.04055 3.82056 A1 2.25528 0.00175 0.00000 -0.00004 -0.00036 2.25493 A2 1.87606 -0.00163 0.00000 -0.00221 -0.00232 1.87374 A3 2.12312 -0.00037 0.00000 -0.00504 -0.00506 2.11806 A4 2.28983 0.00184 0.00000 -0.00407 -0.00477 2.28506 A5 1.86510 -0.00200 0.00000 -0.00185 -0.00194 1.86315 A6 2.09082 -0.00033 0.00000 -0.00319 -0.00297 2.08785 A7 1.54617 -0.00251 0.00000 -0.04755 -0.04723 1.49895 A8 1.46060 -0.00128 0.00000 -0.03771 -0.03763 1.42297 A9 1.88352 -0.00012 0.00000 -0.00147 -0.00153 1.88200 A10 1.89818 0.00186 0.00000 0.00287 0.00301 1.90119 A11 2.32348 0.00571 0.00000 0.00953 0.00946 2.33294 A12 2.06150 -0.00757 0.00000 -0.01240 -0.01247 2.04902 A13 1.90169 0.00187 0.00000 0.00267 0.00280 1.90449 A14 2.31803 0.00542 0.00000 0.00901 0.00895 2.32698 A15 2.06328 -0.00729 0.00000 -0.01171 -0.01178 2.05150 A16 1.63185 -0.00272 0.00000 -0.01858 -0.01849 1.61336 A17 1.43703 0.00219 0.00000 0.00822 0.00841 1.44545 A18 2.03245 0.00518 0.00000 0.03118 0.03094 2.06339 A19 2.04733 -0.00090 0.00000 -0.00575 -0.00580 2.04153 A20 2.04042 -0.00059 0.00000 0.00063 0.00080 2.04122 A21 2.10472 -0.00073 0.00000 -0.00530 -0.00576 2.09896 A22 1.51447 -0.00031 0.00000 -0.00417 -0.00418 1.51029 A23 1.49639 0.00089 0.00000 0.00184 0.00202 1.49841 A24 2.10179 0.00430 0.00000 0.02360 0.02347 2.12526 A25 2.03847 -0.00122 0.00000 -0.00740 -0.00743 2.03103 A26 2.04535 -0.00083 0.00000 -0.00008 -0.00006 2.04529 A27 2.10080 -0.00044 0.00000 -0.00381 -0.00415 2.09664 A28 1.91086 0.00112 0.00000 0.00119 0.00121 1.91207 A29 1.88052 0.00042 0.00000 0.00109 0.00112 1.88164 A30 1.99999 -0.00246 0.00000 -0.00623 -0.00629 1.99370 A31 1.86159 -0.00129 0.00000 -0.00259 -0.00261 1.85898 A32 1.88278 0.00088 0.00000 0.00408 0.00410 1.88688 A33 1.92340 0.00139 0.00000 0.00261 0.00263 1.92603 A34 2.01124 -0.00257 0.00000 -0.00754 -0.00768 2.00357 A35 1.87348 0.00026 0.00000 0.00125 0.00129 1.87477 A36 1.90954 0.00134 0.00000 0.00181 0.00187 1.91142 A37 1.92111 0.00151 0.00000 0.00332 0.00337 1.92449 A38 1.87761 0.00078 0.00000 0.00436 0.00440 1.88200 A39 1.86589 -0.00127 0.00000 -0.00304 -0.00307 1.86282 A40 2.08076 0.00021 0.00000 0.00518 0.00521 2.08597 A41 2.08716 0.00046 0.00000 -0.00360 -0.00375 2.08341 A42 2.11100 -0.00091 0.00000 -0.00275 -0.00271 2.10829 A43 2.07588 -0.00009 0.00000 -0.00416 -0.00437 2.07152 A44 2.08567 0.00047 0.00000 0.00517 0.00523 2.09090 A45 2.11554 -0.00072 0.00000 -0.00250 -0.00245 2.11309 A46 1.94132 -0.00268 0.00000 -0.01038 -0.01054 1.93077 A47 1.04899 0.00510 0.00000 0.05251 0.05265 1.10164 A48 2.00594 -0.00043 0.00000 -0.01493 -0.01518 1.99077 A49 1.87446 -0.00057 0.00000 -0.00121 -0.00114 1.87332 A50 1.10973 0.00451 0.00000 0.04709 0.04724 1.15697 A51 2.05753 -0.00147 0.00000 -0.01940 -0.01965 2.03788 A52 1.94239 -0.00370 0.00000 -0.01943 -0.01963 1.92276 A53 1.68339 0.00099 0.00000 0.00700 0.00699 1.69038 A54 1.48738 0.00778 0.00000 0.03603 0.03627 1.52365 A55 1.87112 -0.00201 0.00000 -0.01054 -0.01062 1.86050 A56 1.72241 -0.00002 0.00000 0.00309 0.00302 1.72543 A57 1.53711 0.00752 0.00000 0.03228 0.03241 1.56952 D1 -0.03601 -0.00079 0.00000 -0.00345 -0.00339 -0.03940 D2 -2.87771 0.00137 0.00000 0.03255 0.03248 -2.84523 D3 2.84880 -0.00207 0.00000 -0.03625 -0.03612 2.81268 D4 0.00710 0.00009 0.00000 -0.00025 -0.00025 0.00685 D5 -1.64075 0.00066 0.00000 -0.02642 -0.02641 -1.66716 D6 1.78936 0.00219 0.00000 0.00993 0.00984 1.79921 D7 -0.01737 -0.00061 0.00000 0.00045 0.00047 -0.01691 D8 3.13280 -0.00086 0.00000 0.00087 0.00084 3.13364 D9 2.89098 -0.00138 0.00000 -0.02850 -0.02837 2.86261 D10 -0.24203 -0.00163 0.00000 -0.02807 -0.02799 -0.27003 D11 1.57967 0.00222 0.00000 0.04129 0.04105 1.62072 D12 -1.89376 -0.00032 0.00000 0.00161 0.00146 -1.89231 D13 0.00547 0.00043 0.00000 -0.00007 -0.00008 0.00539 D14 3.12555 0.00030 0.00000 -0.00213 -0.00222 3.12332 D15 -2.87708 0.00180 0.00000 0.03124 0.03134 -2.84574 D16 0.24299 0.00167 0.00000 0.02918 0.02920 0.27219 D17 -2.21374 -0.00015 0.00000 0.00058 0.00052 -2.21321 D18 2.02575 0.00043 0.00000 0.00416 0.00423 2.02998 D19 -0.07627 -0.00055 0.00000 0.00178 0.00162 -0.07465 D20 2.25975 0.00042 0.00000 -0.00287 -0.00271 2.25704 D21 -1.97804 -0.00086 0.00000 -0.01004 -0.00994 -1.98798 D22 0.16808 0.00045 0.00000 -0.00651 -0.00644 0.16164 D23 0.02072 0.00089 0.00000 -0.00049 -0.00052 0.02020 D24 -3.12798 0.00116 0.00000 -0.00073 -0.00072 -3.12869 D25 -0.01633 -0.00082 0.00000 0.00035 0.00038 -0.01595 D26 -3.14001 -0.00087 0.00000 0.00181 0.00188 -3.13813 D27 0.54781 -0.00017 0.00000 -0.00175 -0.00152 0.54630 D28 2.56593 -0.00088 0.00000 -0.00360 -0.00336 2.56257 D29 -1.56981 -0.00045 0.00000 -0.00363 -0.00339 -1.57320 D30 -1.02280 0.00166 0.00000 0.01429 0.01431 -1.00849 D31 0.99531 0.00095 0.00000 0.01243 0.01246 1.00778 D32 -3.14043 0.00138 0.00000 0.01240 0.01244 -3.12799 D33 2.57706 0.00709 0.00000 0.03886 0.03879 2.61585 D34 -1.68801 0.00638 0.00000 0.03701 0.03694 -1.65107 D35 0.45943 0.00682 0.00000 0.03698 0.03691 0.49635 D36 -1.81823 0.00117 0.00000 0.00359 0.00361 -1.81462 D37 1.22524 -0.00172 0.00000 -0.01001 -0.01002 1.21522 D38 0.08771 0.00083 0.00000 0.00160 0.00169 0.08941 D39 3.13118 -0.00205 0.00000 -0.01200 -0.01193 3.11925 D40 2.77278 -0.00466 0.00000 -0.02449 -0.02444 2.74833 D41 -0.46694 -0.00754 0.00000 -0.03809 -0.03807 -0.50501 D42 1.69898 -0.00084 0.00000 -0.00667 -0.00680 1.69218 D43 -2.43742 -0.00042 0.00000 -0.00653 -0.00665 -2.44407 D44 -0.41874 -0.00109 0.00000 -0.00850 -0.00860 -0.42734 D45 -3.11447 -0.00058 0.00000 -0.00949 -0.00953 -3.12400 D46 -0.96769 -0.00016 0.00000 -0.00934 -0.00938 -0.97707 D47 1.05099 -0.00083 0.00000 -0.01132 -0.01133 1.03966 D48 -0.44804 -0.00643 0.00000 -0.03497 -0.03494 -0.48298 D49 1.69874 -0.00601 0.00000 -0.03483 -0.03479 1.66395 D50 -2.56576 -0.00668 0.00000 -0.03680 -0.03674 -2.60251 D51 -1.33813 0.00354 0.00000 0.02105 0.02105 -1.31707 D52 1.68660 0.00029 0.00000 0.00657 0.00655 1.69316 D53 -3.13923 0.00169 0.00000 0.01098 0.01093 -3.12830 D54 -0.11450 -0.00155 0.00000 -0.00351 -0.00357 -0.11807 D55 0.47933 0.00767 0.00000 0.03848 0.03849 0.51782 D56 -2.77913 0.00442 0.00000 0.02400 0.02399 -2.75514 D57 -0.01138 -0.00037 0.00000 -0.00174 -0.00175 -0.01313 D58 -2.13261 -0.00005 0.00000 -0.00055 -0.00055 -2.13316 D59 2.12355 0.00022 0.00000 -0.00115 -0.00118 2.12237 D60 -2.14434 -0.00082 0.00000 -0.00213 -0.00213 -2.14647 D61 2.01761 -0.00049 0.00000 -0.00095 -0.00092 2.01669 D62 -0.00941 -0.00022 0.00000 -0.00155 -0.00156 -0.01097 D63 2.11281 -0.00053 0.00000 -0.00277 -0.00278 2.11003 D64 -0.00842 -0.00020 0.00000 -0.00158 -0.00157 -0.00999 D65 -2.03545 0.00007 0.00000 -0.00218 -0.00221 -2.03765 D66 -0.01420 -0.00021 0.00000 -0.00064 -0.00060 -0.01479 D67 -3.03685 0.00301 0.00000 0.01357 0.01357 -3.02329 D68 3.02753 -0.00308 0.00000 -0.01403 -0.01395 3.01358 D69 0.00488 0.00014 0.00000 0.00019 0.00021 0.00509 D70 1.18219 0.00476 0.00000 0.05809 0.05819 1.24038 D71 -2.21618 0.00348 0.00000 0.02529 0.02545 -2.19073 D72 -1.22437 -0.00561 0.00000 -0.06388 -0.06385 -1.28823 D73 2.21712 -0.00346 0.00000 -0.02788 -0.02798 2.18913 D74 -0.00617 -0.00006 0.00000 -0.00234 -0.00228 -0.00845 D75 -2.18880 0.00446 0.00000 0.02618 0.02619 -2.16261 D76 0.96138 0.00421 0.00000 0.02661 0.02657 0.98794 D77 -3.08900 0.00127 0.00000 -0.00132 -0.00128 -3.09027 D78 1.05355 0.00319 0.00000 0.00895 0.00907 1.06262 D79 -1.04604 0.00332 0.00000 0.01154 0.01141 -1.03463 D80 1.03012 -0.00231 0.00000 -0.01000 -0.01001 1.02011 D81 -1.11052 -0.00039 0.00000 0.00028 0.00034 -1.11018 D82 3.07308 -0.00027 0.00000 0.00287 0.00268 3.07576 D83 -0.95233 -0.00337 0.00000 -0.02383 -0.02361 -0.97594 D84 -3.09297 -0.00145 0.00000 -0.01356 -0.01326 -3.10624 D85 1.09063 -0.00132 0.00000 -0.01097 -0.01092 1.07970 D86 2.11600 -0.00290 0.00000 -0.01614 -0.01593 2.10006 D87 -1.04711 -0.00303 0.00000 -0.01821 -0.01808 -1.06519 D88 3.11123 -0.00097 0.00000 0.00516 0.00504 3.11626 D89 -1.04877 -0.00307 0.00000 -0.00554 -0.00572 -1.05449 D90 1.05319 -0.00234 0.00000 -0.00416 -0.00425 1.04894 D91 -0.93872 0.00135 0.00000 0.00155 0.00170 -0.93702 D92 1.18447 -0.00076 0.00000 -0.00915 -0.00906 1.17541 D93 -2.99675 -0.00002 0.00000 -0.00777 -0.00759 -3.00434 D94 1.00554 0.00312 0.00000 0.02172 0.02147 1.02702 D95 3.12873 0.00102 0.00000 0.01102 0.01071 3.13945 D96 -1.05249 0.00175 0.00000 0.01239 0.01219 -1.04030 D97 1.03683 -0.00249 0.00000 -0.00674 -0.00693 1.02990 D98 3.05495 -0.00320 0.00000 -0.00859 -0.00878 3.04617 D99 -1.08080 -0.00277 0.00000 -0.00863 -0.00880 -1.08960 D100 -1.85798 0.00108 0.00000 0.00496 0.00489 -1.85309 D101 1.18549 -0.00181 0.00000 -0.00864 -0.00874 1.17676 D102 1.17280 0.00229 0.00000 0.00404 0.00410 1.17690 D103 -2.96361 0.00271 0.00000 0.00419 0.00425 -2.95935 D104 -0.94492 0.00205 0.00000 0.00221 0.00230 -0.94263 D105 -1.24750 0.00329 0.00000 0.01614 0.01624 -1.23126 D106 1.77723 0.00005 0.00000 0.00166 0.00174 1.77897 Item Value Threshold Converged? Maximum Force 0.029669 0.000450 NO RMS Force 0.004977 0.000300 NO Maximum Displacement 0.121905 0.001800 NO RMS Displacement 0.019694 0.001200 NO Predicted change in Energy=-1.476364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464746 -1.166960 0.190039 2 6 0 1.663836 -1.027574 -1.200316 3 1 0 0.687511 -1.704968 0.720130 4 1 0 1.116802 -1.444095 -2.044326 5 8 0 3.683734 -0.440029 -0.126739 6 6 0 2.730655 -0.783570 0.858589 7 6 0 3.064764 -0.564500 -1.388482 8 8 0 3.737364 -0.310920 -2.374300 9 8 0 3.082029 -0.721650 2.025471 10 6 0 -0.203014 -0.055274 0.813254 11 6 0 0.203240 0.182867 -1.899590 12 1 0 -0.320551 -0.127105 1.908181 13 1 0 -1.219195 -1.857780 0.238327 14 1 0 0.385951 0.304947 -2.982694 15 6 0 -1.214077 -0.766162 -0.024430 16 1 0 -2.226326 -0.368007 0.248107 17 6 0 -0.983528 -0.642167 -1.514924 18 1 0 -1.881785 -0.189583 -2.010539 19 1 0 -0.871480 -1.677940 -1.932727 20 6 0 0.455820 1.087049 0.314906 21 1 0 0.896629 1.808564 1.018501 22 6 0 0.654211 1.215424 -1.048972 23 1 0 1.259191 2.036401 -1.459528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 H 1.083763 2.258359 0.000000 4 H 2.278213 1.088618 2.809726 0.000000 5 O 2.356414 2.361730 3.360745 3.357742 0.000000 6 C 1.482051 2.331680 2.245570 3.386404 1.413242 7 C 2.326960 1.487429 3.376128 2.235704 1.410890 8 O 3.531774 2.488242 4.562945 2.874075 2.251905 9 O 2.486507 3.537027 2.899059 4.576821 2.252413 10 C 2.098967 2.912895 1.877018 3.440422 4.017267 11 C 2.789261 2.021754 3.265175 1.871510 3.955356 12 H 2.687117 3.796233 2.217500 4.407126 4.502569 13 H 2.771841 3.327282 1.972565 3.292192 5.116836 14 H 3.660129 2.566218 4.223932 2.115142 4.425703 15 C 2.717117 3.119844 2.247612 3.157938 4.909724 16 H 3.776997 4.203131 3.240480 4.194010 5.922374 17 C 3.029248 2.693706 2.986198 2.309706 4.873526 18 H 4.122751 3.732307 4.044035 3.250610 5.881023 19 H 3.197684 2.717945 3.077147 2.005094 5.054106 20 C 2.472667 2.868245 2.830767 3.522721 3.598118 21 H 3.140517 3.681770 3.532373 4.473162 3.759748 22 C 2.804972 2.464404 3.414604 2.877110 3.573381 23 H 3.608995 3.101430 4.367558 3.532155 3.713145 6 7 8 9 10 6 C 0.000000 7 C 2.282312 0.000000 8 O 3.418835 1.220054 0.000000 9 O 1.220209 3.417611 4.467230 0.000000 10 C 3.023059 3.973075 5.074685 3.564412 0.000000 11 C 3.863856 3.001351 3.599889 4.950927 2.753412 12 H 3.292788 4.745488 5.902551 3.456124 1.103558 13 H 4.140045 4.761448 5.812579 4.794289 2.147602 14 H 4.630115 3.236278 3.461416 5.779658 3.858220 15 C 4.042393 4.495530 5.499627 4.760315 1.493092 16 H 5.011690 5.541901 6.515049 5.609163 2.123908 17 C 4.410070 4.051011 4.809893 5.391610 2.524690 18 H 5.464368 4.999587 5.632217 6.419651 3.287875 19 H 4.643999 4.126738 4.827543 5.675566 3.258881 20 C 2.994943 3.526434 4.467066 3.618618 1.409721 21 H 3.179368 4.015695 4.906433 3.491696 2.173760 22 C 3.456355 3.015653 3.686740 4.370212 2.411928 23 H 3.935875 3.166991 3.533846 4.803623 3.417409 11 12 13 14 15 11 C 0.000000 12 H 3.856107 0.000000 13 H 3.279978 2.567335 0.000000 14 H 1.105170 4.960491 4.198674 0.000000 15 C 2.534891 2.223008 1.122808 3.529687 0.000000 16 H 3.289203 2.538869 1.798286 4.208911 1.121361 17 C 1.495683 3.524553 2.146426 2.219650 1.513308 18 H 2.120933 4.218734 2.877379 2.516400 2.173225 19 H 2.149121 4.178658 2.206066 2.572043 2.142501 20 C 2.405273 2.148359 3.388740 3.389798 2.517557 21 H 3.411588 2.453543 4.304354 4.304790 3.488839 22 C 1.411772 3.390767 3.822483 2.154115 2.909789 23 H 2.178136 4.303232 4.918308 2.465870 4.003863 16 17 18 19 20 16 H 0.000000 17 C 2.174394 0.000000 18 H 2.291730 1.121308 0.000000 19 H 2.882285 1.122470 1.800549 0.000000 20 C 3.052140 2.900033 3.535800 3.802466 0.000000 21 H 3.883789 3.994911 4.570258 4.898129 1.099973 22 C 3.533718 2.519910 3.054494 3.388261 1.384198 23 H 4.565744 3.493935 3.889003 4.308132 2.166862 21 22 23 21 H 0.000000 22 C 2.164492 0.000000 23 H 2.514754 1.099344 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 -0.219069 0.668930 -0.776061 2 6 0 -0.281574 -0.740922 -0.752358 3 1 0 0.459590 1.315402 -1.320155 4 1 0 0.300743 -1.489630 -1.286616 5 8 0 -2.331430 0.079457 0.085994 6 6 0 -1.502086 1.177529 -0.235995 7 6 0 -1.615882 -1.101704 -0.202902 8 8 0 -2.174468 -2.165626 0.008246 9 8 0 -1.948969 2.295664 -0.038564 10 6 0 1.475282 1.351394 0.257904 11 6 0 1.332792 -1.398293 0.271935 12 1 0 1.488776 2.454650 0.279906 13 1 0 2.381592 1.033649 -1.662989 14 1 0 1.257838 -2.500394 0.305914 15 6 0 2.492547 0.678771 -0.603532 16 1 0 3.506808 1.011920 -0.260403 17 6 0 2.406390 -0.832081 -0.602056 18 1 0 3.380232 -1.276300 -0.267938 19 1 0 2.244223 -1.168135 -1.660691 20 6 0 0.962657 0.695822 1.395778 21 1 0 0.524119 1.289262 2.211532 22 6 0 0.897563 -0.686761 1.410970 23 1 0 0.403302 -1.222489 2.233928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957334 0.8077643 0.6078277 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 420.3958271044 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= 13.615494 Diff= 0.928D+01 RMSDP= 0.188D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 0.699198 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -0.189783 Diff=-0.889D+00 RMSDP= 0.245D-02. It= 4 PL= 0.444D-02 DiagD=F ESCF= -0.330318 Diff=-0.141D+00 RMSDP= 0.305D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -0.289727 Diff= 0.406D-01 RMSDP= 0.137D-03. It= 6 PL= 0.786D-03 DiagD=F ESCF= -0.290161 Diff=-0.435D-03 RMSDP= 0.152D-03. It= 7 PL= 0.114D-03 DiagD=F ESCF= -0.290490 Diff=-0.329D-03 RMSDP= 0.247D-04. It= 8 PL= 0.600D-04 DiagD=F ESCF= -0.290343 Diff= 0.147D-03 RMSDP= 0.184D-04. It= 9 PL= 0.413D-04 DiagD=F ESCF= -0.290349 Diff=-0.548D-05 RMSDP= 0.383D-04. It= 10 PL= 0.163D-04 DiagD=F ESCF= -0.290364 Diff=-0.150D-04 RMSDP= 0.503D-05. It= 11 PL= 0.119D-04 DiagD=F ESCF= -0.290356 Diff= 0.813D-05 RMSDP= 0.381D-05. 3-point extrapolation. It= 12 PL= 0.875D-05 DiagD=F ESCF= -0.290356 Diff=-0.229D-06 RMSDP= 0.105D-04. It= 13 PL= 0.361D-04 DiagD=F ESCF= -0.290356 Diff=-0.887D-07 RMSDP= 0.430D-05. It= 14 PL= 0.955D-05 DiagD=F ESCF= -0.290356 Diff= 0.181D-06 RMSDP= 0.331D-05. It= 15 PL= 0.752D-05 DiagD=F ESCF= -0.290356 Diff=-0.173D-06 RMSDP= 0.110D-04. It= 16 PL= 0.881D-06 DiagD=F ESCF= -0.290357 Diff=-0.107D-05 RMSDP= 0.953D-07. It= 17 PL= 0.395D-06 DiagD=F ESCF= -0.290356 Diff= 0.820D-06 RMSDP= 0.606D-07. Energy= -0.010670610071 NIter= 18. Dipole moment= 2.698281 -0.115374 -0.495696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006226502 -0.013263719 -0.003041627 2 6 0.002067114 -0.007519265 0.002876831 3 1 0.013783189 -0.030467155 0.002963079 4 1 0.014879509 -0.030608673 -0.002432037 5 8 -0.001756466 -0.000689269 -0.000522855 6 6 -0.001186075 0.002401422 -0.002991670 7 6 -0.001628969 0.002840846 0.002893832 8 8 0.002563288 0.000627784 0.002393527 9 8 0.003373465 0.000690628 -0.001423185 10 6 -0.002621544 0.040216591 -0.009002308 11 6 -0.004200718 0.036323518 0.012437976 12 1 0.002737278 -0.006424512 -0.000242842 13 1 -0.003090972 -0.001715360 0.002385133 14 1 0.000896055 -0.003696151 -0.000153435 15 6 -0.000971914 0.001902018 0.004590304 16 1 -0.001914664 0.001695622 -0.000119641 17 6 0.000335966 0.002106781 -0.004869982 18 1 -0.002197768 0.001294501 -0.000077902 19 1 -0.001775842 -0.001222583 -0.003505363 20 6 -0.014497523 0.001373303 0.011102340 21 1 0.000811946 0.000004288 -0.000024701 22 6 -0.011918153 0.003783546 -0.013394272 23 1 0.000086298 0.000345839 0.000158798 ------------------------------------------------------------------- Cartesian Forces: Max 0.040216591 RMS 0.009842394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023876284 RMS 0.003666119 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.10290 0.00729 0.00733 0.00842 0.01052 Eigenvalues --- 0.01473 0.01943 0.02009 0.02132 0.02375 Eigenvalues --- 0.02670 0.02738 0.03075 0.03600 0.03884 Eigenvalues --- 0.04719 0.04838 0.05035 0.05293 0.05838 Eigenvalues --- 0.06013 0.06981 0.07013 0.07652 0.08015 Eigenvalues --- 0.08291 0.08566 0.08628 0.09526 0.10622 Eigenvalues --- 0.11439 0.12568 0.13290 0.14402 0.15802 Eigenvalues --- 0.15926 0.19248 0.20841 0.24873 0.24996 Eigenvalues --- 0.26898 0.30391 0.31000 0.31390 0.31595 Eigenvalues --- 0.32286 0.32635 0.32719 0.32733 0.34047 Eigenvalues --- 0.34057 0.34218 0.34284 0.34285 0.34286 Eigenvalues --- 0.34484 0.34803 0.35341 0.36746 0.43941 Eigenvalues --- 0.48678 0.87392 0.877941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13234 0.01542 0.01239 0.01066 0.01919 R6 R7 R8 R9 R10 1 0.13123 0.12814 0.00576 0.00056 0.01680 R11 R12 R13 R14 R15 1 0.01730 -0.00577 -0.06473 -0.17188 -0.00806 R16 R17 R18 R19 R20 1 -0.06340 -0.16727 -0.00613 -0.00540 -0.02390 R21 R22 R23 R24 R25 1 -0.00501 -0.00574 0.00252 0.06835 0.00140 R26 R27 A1 A2 A3 1 0.44001 0.40328 0.02423 0.01790 0.00644 A4 A5 A6 A7 A8 1 0.02608 0.01883 0.00516 0.17548 0.15426 A9 A10 A11 A12 A13 1 -0.01887 -0.00789 0.03010 -0.02217 -0.01028 A14 A15 A16 A17 A18 1 0.02821 -0.01789 -0.00724 0.00561 -0.10150 A19 A20 A21 A22 A23 1 0.00957 0.02608 0.01499 -0.01661 0.01188 A24 A25 A26 A27 A28 1 -0.08807 0.00797 0.02473 0.01468 0.00008 A29 A30 A31 A32 A33 1 -0.00977 0.01417 -0.00422 0.00198 -0.00343 A34 A35 A36 A37 A38 1 0.00978 -0.00635 0.00080 -0.00498 0.00443 A39 A40 A41 A42 A43 1 -0.00470 0.00225 0.01739 -0.02054 0.01722 A44 A45 A46 A47 A48 1 0.00287 -0.02193 -0.02083 -0.12094 -0.01478 A49 A50 A51 A52 A53 1 -0.02231 -0.10555 -0.01243 -0.03079 -0.02855 A54 A55 A56 A57 D1 1 -0.04623 -0.03526 -0.02251 -0.03755 -0.01408 D2 D3 D4 D5 D6 1 -0.18729 0.17474 0.00153 0.13194 -0.08204 D7 D8 D9 D10 D11 1 -0.01025 -0.01626 0.16402 0.15802 -0.13047 D12 D13 D14 D15 D16 1 0.06393 0.00770 0.00955 -0.14654 -0.14470 D17 D18 D19 D20 D21 1 -0.00969 -0.02011 -0.02305 0.02001 0.02866 D22 D23 D24 D25 D26 1 0.02676 0.01460 0.01979 -0.01386 -0.01607 D27 D28 D29 D30 D31 1 0.02956 0.01926 0.01713 0.03615 0.02586 D32 D33 D34 D35 D36 1 0.02373 -0.08332 -0.09362 -0.09575 0.06342 D37 D38 D39 D40 D41 1 0.05293 -0.00040 -0.01089 0.11466 0.10416 D42 D43 D44 D45 D46 1 0.00444 -0.00019 -0.00877 -0.00920 -0.01383 D47 D48 D49 D50 D51 1 -0.02241 0.09755 0.09293 0.08434 -0.05551 D52 D53 D54 D55 D56 1 -0.07282 0.00813 -0.00917 -0.09480 -0.11210 D57 D58 D59 D60 D61 1 -0.00325 0.00191 0.00769 -0.01432 -0.00916 D62 D63 D64 D65 D66 1 -0.00337 -0.00852 -0.00336 0.00242 -0.00704 D67 D68 D69 D70 D71 1 0.00851 -0.01614 -0.00059 -0.17033 0.01849 D72 D73 D74 D75 D76 1 0.15499 -0.01822 -0.00126 0.01304 0.00703 D77 D78 D79 D80 D81 1 -0.00811 0.00706 -0.00245 -0.02972 -0.01455 D82 D83 D84 D85 D86 1 -0.02406 -0.01085 0.00432 -0.00519 -0.01477 D87 D88 D89 D90 D91 1 -0.01292 0.00821 -0.00567 0.00045 0.03797 D92 D93 D94 D95 D96 1 0.02409 0.03021 0.00882 -0.00506 0.00106 D97 D98 D99 D100 D101 1 -0.01470 -0.02499 -0.02712 0.05497 0.04448 D102 D103 D104 D105 D106 1 0.04307 0.03844 0.02986 -0.04805 -0.06535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06118 -0.13234 0.01333 -0.10290 2 R2 -0.00012 0.01542 0.00127 0.00729 3 R3 -0.00116 0.01239 0.00038 0.00733 4 R4 0.00025 0.01066 0.00259 0.00842 5 R5 0.00022 0.01919 -0.00065 0.01052 6 R6 0.31147 0.13123 -0.00010 0.01473 7 R7 0.30160 0.12814 -0.01775 0.01943 8 R8 -0.05240 0.00576 0.00116 0.02009 9 R9 -0.05295 0.00056 0.00448 0.02132 10 R10 -0.01583 0.01680 0.02268 0.02375 11 R11 -0.01586 0.01730 -0.01496 0.02670 12 R12 0.00476 -0.00577 0.01419 0.02738 13 R13 0.04900 -0.06473 0.00768 0.03075 14 R14 0.02502 -0.17188 -0.00052 0.03600 15 R15 0.00512 -0.00806 0.00014 0.03884 16 R16 0.04984 -0.06340 0.00119 0.04719 17 R17 0.02482 -0.16727 -0.00313 0.04838 18 R18 0.02100 -0.00613 0.00059 0.05035 19 R19 0.02071 -0.00540 0.00148 0.05293 20 R20 0.04992 -0.02390 0.00302 0.05838 21 R21 0.02071 -0.00501 -0.00809 0.06013 22 R22 0.02094 -0.00574 0.00528 0.06981 23 R23 -0.00129 0.00252 0.00163 0.07013 24 R24 -0.01664 0.06835 -0.00502 0.07652 25 R25 -0.00135 0.00140 0.02369 0.08015 26 R26 -0.05527 0.44001 0.00368 0.08291 27 R27 -0.02964 0.40328 -0.00043 0.08566 28 A1 -0.00905 0.02423 -0.00067 0.08628 29 A2 -0.02331 0.01790 0.00419 0.09526 30 A3 -0.00920 0.00644 0.00251 0.10622 31 A4 -0.01346 0.02608 0.00583 0.11439 32 A5 -0.02491 0.01883 0.00148 0.12568 33 A6 -0.01015 0.00516 0.00165 0.13290 34 A7 -0.17639 0.17548 0.00053 0.14402 35 A8 -0.15132 0.15426 -0.00021 0.15802 36 A9 0.01063 -0.01887 -0.00133 0.15926 37 A10 0.01838 -0.00789 -0.00004 0.19248 38 A11 0.02570 0.03010 0.00418 0.20841 39 A12 -0.04411 -0.02217 -0.00634 0.24873 40 A13 0.01909 -0.01028 0.00011 0.24996 41 A14 0.02473 0.02821 -0.00129 0.26898 42 A15 -0.04390 -0.01789 0.00027 0.30391 43 A16 -0.02414 -0.00724 -0.00020 0.31000 44 A17 0.04031 0.00561 0.00440 0.31390 45 A18 0.12877 -0.10150 0.00004 0.31595 46 A19 -0.02304 0.00957 0.00078 0.32286 47 A20 -0.01710 0.02608 0.00087 0.32635 48 A21 -0.03239 0.01499 -0.00007 0.32719 49 A22 0.01261 -0.01661 -0.00061 0.32733 50 A23 0.02127 0.01188 0.00045 0.34047 51 A24 0.11291 -0.08807 0.00016 0.34057 52 A25 -0.02480 0.00797 -0.00227 0.34218 53 A26 -0.01954 0.02473 -0.00020 0.34284 54 A27 -0.03240 0.01468 -0.00028 0.34285 55 A28 0.01003 0.00008 0.00010 0.34286 56 A29 0.00645 -0.00977 -0.00952 0.34484 57 A30 -0.02950 0.01417 -0.00060 0.34803 58 A31 -0.00905 -0.00422 0.00026 0.35341 59 A32 0.01158 0.00198 -0.00244 0.36746 60 A33 0.01162 -0.00343 0.00769 0.43941 61 A34 -0.02832 0.00978 0.00080 0.48678 62 A35 0.00552 -0.00635 0.00000 0.87392 63 A36 0.01008 0.00080 -0.00212 0.87794 64 A37 0.01140 -0.00498 0.000001000.00000 65 A38 0.01091 0.00443 0.000001000.00000 66 A39 -0.00857 -0.00470 0.000001000.00000 67 A40 -0.00150 0.00225 0.000001000.00000 68 A41 -0.01298 0.01739 0.000001000.00000 69 A42 0.01335 -0.02054 0.000001000.00000 70 A43 -0.01498 0.01722 0.000001000.00000 71 A44 -0.00089 0.00287 0.000001000.00000 72 A45 0.01429 -0.02193 0.000001000.00000 73 A46 -0.02607 -0.02083 0.000001000.00000 74 A47 0.17567 -0.12094 0.000001000.00000 75 A48 -0.00952 -0.01478 0.000001000.00000 76 A49 0.00167 -0.02231 0.000001000.00000 77 A50 0.16054 -0.10555 0.000001000.00000 78 A51 -0.02437 -0.01243 0.000001000.00000 79 A52 -0.02161 -0.03079 0.000001000.00000 80 A53 0.04599 -0.02855 0.000001000.00000 81 A54 0.12747 -0.04623 0.000001000.00000 82 A55 0.00229 -0.03526 0.000001000.00000 83 A56 0.03320 -0.02251 0.000001000.00000 84 A57 0.11973 -0.03755 0.000001000.00000 85 D1 -0.00639 -0.01408 0.000001000.00000 86 D2 0.16339 -0.18729 0.000001000.00000 87 D3 -0.16932 0.17474 0.000001000.00000 88 D4 0.00047 0.00153 0.000001000.00000 89 D5 -0.10375 0.13194 0.000001000.00000 90 D6 0.08096 -0.08204 0.000001000.00000 91 D7 -0.00394 -0.01025 0.000001000.00000 92 D8 0.00005 -0.01626 0.000001000.00000 93 D9 -0.15113 0.16402 0.000001000.00000 94 D10 -0.14714 0.15802 0.000001000.00000 95 D11 0.14348 -0.13047 0.000001000.00000 96 D12 -0.04669 0.06393 0.000001000.00000 97 D13 0.00293 0.00770 0.000001000.00000 98 D14 -0.00233 0.00955 0.000001000.00000 99 D15 0.15012 -0.14654 0.000001000.00000 100 D16 0.14486 -0.14470 0.000001000.00000 101 D17 0.00066 -0.00969 0.000001000.00000 102 D18 0.02164 -0.02011 0.000001000.00000 103 D19 0.01468 -0.02305 0.000001000.00000 104 D20 -0.00848 0.02001 0.000001000.00000 105 D21 -0.03711 0.02866 0.000001000.00000 106 D22 -0.02595 0.02676 0.000001000.00000 107 D23 0.00608 0.01460 0.000001000.00000 108 D24 0.00318 0.01979 0.000001000.00000 109 D25 -0.00558 -0.01386 0.000001000.00000 110 D26 -0.00216 -0.01607 0.000001000.00000 111 D27 -0.00623 0.02956 0.000001000.00000 112 D28 -0.00815 0.01926 0.000001000.00000 113 D29 -0.00832 0.01713 0.000001000.00000 114 D30 -0.00264 0.03615 0.000001000.00000 115 D31 -0.00456 0.02586 0.000001000.00000 116 D32 -0.00473 0.02373 0.000001000.00000 117 D33 0.16290 -0.08332 0.000001000.00000 118 D34 0.16098 -0.09362 0.000001000.00000 119 D35 0.16082 -0.09575 0.000001000.00000 120 D36 -0.04143 0.06342 0.000001000.00000 121 D37 -0.05200 0.05293 0.000001000.00000 122 D38 0.00656 -0.00040 0.000001000.00000 123 D39 -0.00401 -0.01089 0.000001000.00000 124 D40 -0.16054 0.11466 0.000001000.00000 125 D41 -0.17111 0.10416 0.000001000.00000 126 D42 -0.02071 0.00444 0.000001000.00000 127 D43 -0.02091 -0.00019 0.000001000.00000 128 D44 -0.02282 -0.00877 0.000001000.00000 129 D45 0.00731 -0.00920 0.000001000.00000 130 D46 0.00710 -0.01383 0.000001000.00000 131 D47 0.00520 -0.02241 0.000001000.00000 132 D48 -0.15974 0.09755 0.000001000.00000 133 D49 -0.15995 0.09293 0.000001000.00000 134 D50 -0.16186 0.08434 0.000001000.00000 135 D51 0.08174 -0.05551 0.000001000.00000 136 D52 0.06942 -0.07282 0.000001000.00000 137 D53 0.00268 0.00813 0.000001000.00000 138 D54 -0.00964 -0.00917 0.000001000.00000 139 D55 0.17254 -0.09480 0.000001000.00000 140 D56 0.16022 -0.11210 0.000001000.00000 141 D57 -0.00129 -0.00325 0.000001000.00000 142 D58 0.00298 0.00191 0.000001000.00000 143 D59 0.00085 0.00769 0.000001000.00000 144 D60 -0.00295 -0.01432 0.000001000.00000 145 D61 0.00132 -0.00916 0.000001000.00000 146 D62 -0.00081 -0.00337 0.000001000.00000 147 D63 -0.00510 -0.00852 0.000001000.00000 148 D64 -0.00083 -0.00336 0.000001000.00000 149 D65 -0.00296 0.00242 0.000001000.00000 150 D66 -0.00205 -0.00704 0.000001000.00000 151 D67 0.01165 0.00851 0.000001000.00000 152 D68 -0.01376 -0.01614 0.000001000.00000 153 D69 -0.00006 -0.00059 0.000001000.00000 154 D70 0.20681 -0.17033 0.000001000.00000 155 D71 0.04389 0.01849 0.000001000.00000 156 D72 -0.21386 0.15499 0.000001000.00000 157 D73 -0.04408 -0.01822 0.000001000.00000 158 D74 -0.00066 -0.00126 0.000001000.00000 159 D75 0.05285 0.01304 0.000001000.00000 160 D76 0.05684 0.00703 0.000001000.00000 161 D77 0.00769 -0.00811 0.000001000.00000 162 D78 0.01833 0.00706 0.000001000.00000 163 D79 0.03603 -0.00245 0.000001000.00000 164 D80 -0.01045 -0.02972 0.000001000.00000 165 D81 0.00019 -0.01455 0.000001000.00000 166 D82 0.01790 -0.02406 0.000001000.00000 167 D83 -0.04902 -0.01085 0.000001000.00000 168 D84 -0.03838 0.00432 0.000001000.00000 169 D85 -0.02067 -0.00519 0.000001000.00000 170 D86 -0.02932 -0.01477 0.000001000.00000 171 D87 -0.03458 -0.01292 0.000001000.00000 172 D88 -0.00493 0.00821 0.000001000.00000 173 D89 -0.01683 -0.00567 0.000001000.00000 174 D90 -0.02518 0.00045 0.000001000.00000 175 D91 -0.01142 0.03797 0.000001000.00000 176 D92 -0.02331 0.02409 0.000001000.00000 177 D93 -0.03166 0.03021 0.000001000.00000 178 D94 0.04178 0.00882 0.000001000.00000 179 D95 0.02989 -0.00506 0.000001000.00000 180 D96 0.02154 0.00106 0.000001000.00000 181 D97 -0.00833 -0.01470 0.000001000.00000 182 D98 -0.01025 -0.02499 0.000001000.00000 183 D99 -0.01041 -0.02712 0.000001000.00000 184 D100 -0.03369 0.05497 0.000001000.00000 185 D101 -0.04426 0.04448 0.000001000.00000 186 D102 -0.00602 0.04307 0.000001000.00000 187 D103 -0.00623 0.03844 0.000001000.00000 188 D104 -0.00814 0.02986 0.000001000.00000 189 D105 0.06678 -0.04805 0.000001000.00000 190 D106 0.05446 -0.06535 0.000001000.00000 RFO step: Lambda0=1.699640084D-03 Lambda=-3.19386937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.01839213 RMS(Int)= 0.00028603 Iteration 2 RMS(Cart)= 0.00028617 RMS(Int)= 0.00016641 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 -0.00197 0.00000 0.00598 0.00626 2.67349 R2 2.04801 0.00242 0.00000 0.00284 0.00325 2.05126 R3 2.80067 0.00098 0.00000 0.00726 0.00733 2.80800 R4 2.05719 0.00193 0.00000 0.00170 0.00189 2.05908 R5 2.81083 0.00144 0.00000 0.00685 0.00690 2.81773 R6 3.54705 0.02388 0.00000 0.13607 0.13623 3.68328 R7 3.53664 0.02322 0.00000 0.13249 0.13264 3.66928 R8 2.67064 -0.00362 0.00000 0.00247 0.00231 2.67295 R9 2.66620 -0.00389 0.00000 0.00237 0.00220 2.66840 R10 2.30586 -0.00035 0.00000 0.00199 0.00199 2.30785 R11 2.30557 -0.00039 0.00000 0.00203 0.00203 2.30759 R12 2.08542 -0.00011 0.00000 0.00023 0.00023 2.08565 R13 2.82154 0.00131 0.00000 -0.00002 -0.00002 2.82151 R14 2.66399 -0.00658 0.00000 -0.00567 -0.00564 2.65835 R15 2.08847 -0.00011 0.00000 0.00000 0.00000 2.08847 R16 2.82643 0.00135 0.00000 -0.00004 -0.00013 2.82630 R17 2.66786 -0.00623 0.00000 -0.00541 -0.00542 2.66245 R18 2.12180 0.00224 0.00000 0.00167 0.00167 2.12347 R19 2.11907 0.00230 0.00000 0.00226 0.00226 2.12133 R20 2.85974 0.00463 0.00000 0.00603 0.00592 2.86566 R21 2.11897 0.00232 0.00000 0.00228 0.00228 2.12125 R22 2.12116 0.00226 0.00000 0.00182 0.00182 2.12298 R23 2.07865 0.00031 0.00000 0.00085 0.00085 2.07950 R24 2.61576 0.00529 0.00000 0.00597 0.00600 2.62175 R25 2.07746 0.00025 0.00000 0.00083 0.00083 2.07829 R26 3.96647 0.01613 0.00000 0.02348 0.02321 3.98969 R27 3.82056 0.01687 0.00000 0.03414 0.03386 3.85442 A1 2.25493 0.00085 0.00000 -0.00259 -0.00303 2.25190 A2 1.87374 -0.00061 0.00000 -0.00071 -0.00087 1.87287 A3 2.11806 -0.00053 0.00000 -0.00445 -0.00425 2.11381 A4 2.28506 0.00070 0.00000 -0.00767 -0.00848 2.27657 A5 1.86315 -0.00082 0.00000 0.00015 0.00006 1.86321 A6 2.08785 -0.00038 0.00000 -0.00215 -0.00175 2.08610 A7 1.49895 -0.00297 0.00000 -0.05170 -0.05133 1.44762 A8 1.42297 -0.00189 0.00000 -0.04177 -0.04171 1.38126 A9 1.88200 0.00062 0.00000 0.00300 0.00293 1.88492 A10 1.90119 0.00039 0.00000 -0.00105 -0.00087 1.90032 A11 2.33294 0.00404 0.00000 0.00800 0.00791 2.34085 A12 2.04902 -0.00444 0.00000 -0.00695 -0.00703 2.04199 A13 1.90449 0.00040 0.00000 -0.00136 -0.00122 1.90327 A14 2.32698 0.00387 0.00000 0.00787 0.00780 2.33478 A15 2.05150 -0.00427 0.00000 -0.00650 -0.00658 2.04492 A16 1.61336 -0.00256 0.00000 -0.02219 -0.02209 1.59127 A17 1.44545 0.00132 0.00000 0.00351 0.00371 1.44916 A18 2.06339 0.00391 0.00000 0.02728 0.02698 2.09038 A19 2.04153 -0.00051 0.00000 -0.00412 -0.00420 2.03732 A20 2.04122 -0.00012 0.00000 0.00334 0.00358 2.04480 A21 2.09896 -0.00075 0.00000 -0.00439 -0.00464 2.09432 A22 1.51029 -0.00059 0.00000 -0.00727 -0.00725 1.50304 A23 1.49841 0.00044 0.00000 -0.00209 -0.00191 1.49651 A24 2.12526 0.00306 0.00000 0.01902 0.01881 2.14407 A25 2.03103 -0.00073 0.00000 -0.00498 -0.00503 2.02600 A26 2.04529 -0.00028 0.00000 0.00264 0.00273 2.04802 A27 2.09664 -0.00058 0.00000 -0.00357 -0.00371 2.09293 A28 1.91207 0.00065 0.00000 0.00165 0.00166 1.91372 A29 1.88164 0.00018 0.00000 0.00031 0.00032 1.88196 A30 1.99370 -0.00124 0.00000 -0.00363 -0.00366 1.99004 A31 1.85898 -0.00080 0.00000 -0.00211 -0.00212 1.85686 A32 1.88688 0.00063 0.00000 0.00410 0.00408 1.89096 A33 1.92603 0.00061 0.00000 -0.00027 -0.00023 1.92580 A34 2.00357 -0.00151 0.00000 -0.00544 -0.00555 1.99802 A35 1.87477 0.00018 0.00000 0.00123 0.00126 1.87602 A36 1.91142 0.00085 0.00000 0.00220 0.00224 1.91365 A37 1.92449 0.00072 0.00000 0.00021 0.00027 1.92476 A38 1.88200 0.00063 0.00000 0.00460 0.00460 1.88660 A39 1.86282 -0.00084 0.00000 -0.00271 -0.00273 1.86009 A40 2.08597 0.00031 0.00000 0.00473 0.00474 2.09071 A41 2.08341 0.00003 0.00000 -0.00425 -0.00436 2.07905 A42 2.10829 -0.00053 0.00000 -0.00163 -0.00160 2.10669 A43 2.07152 -0.00021 0.00000 -0.00341 -0.00355 2.06797 A44 2.09090 0.00045 0.00000 0.00430 0.00434 2.09524 A45 2.11309 -0.00050 0.00000 -0.00222 -0.00218 2.11091 A46 1.93077 -0.00216 0.00000 -0.01021 -0.01037 1.92040 A47 1.10164 0.00484 0.00000 0.05666 0.05686 1.15851 A48 1.99077 -0.00139 0.00000 -0.02231 -0.02267 1.96810 A49 1.87332 -0.00057 0.00000 -0.00107 -0.00098 1.87234 A50 1.15697 0.00425 0.00000 0.05079 0.05106 1.20803 A51 2.03788 -0.00210 0.00000 -0.02654 -0.02688 2.01099 A52 1.92276 -0.00328 0.00000 -0.02336 -0.02358 1.89918 A53 1.69038 0.00046 0.00000 0.00249 0.00239 1.69277 A54 1.52365 0.00577 0.00000 0.03215 0.03243 1.55608 A55 1.86050 -0.00189 0.00000 -0.01382 -0.01392 1.84658 A56 1.72543 -0.00023 0.00000 -0.00113 -0.00126 1.72417 A57 1.56952 0.00539 0.00000 0.02729 0.02744 1.59696 D1 -0.03940 -0.00057 0.00000 -0.00293 -0.00283 -0.04223 D2 -2.84523 0.00129 0.00000 0.03045 0.03028 -2.81494 D3 2.81268 -0.00182 0.00000 -0.03363 -0.03337 2.77931 D4 0.00685 0.00004 0.00000 -0.00025 -0.00025 0.00659 D5 -1.66716 -0.00041 0.00000 -0.03088 -0.03073 -1.69789 D6 1.79921 0.00095 0.00000 0.00299 0.00296 1.80217 D7 -0.01691 -0.00039 0.00000 0.00109 0.00112 -0.01579 D8 3.13364 -0.00063 0.00000 0.00036 0.00036 3.13400 D9 2.86261 -0.00123 0.00000 -0.02640 -0.02632 2.83629 D10 -0.27003 -0.00148 0.00000 -0.02713 -0.02708 -0.29710 D11 1.62072 0.00254 0.00000 0.04454 0.04413 1.66485 D12 -1.89231 0.00045 0.00000 0.00778 0.00755 -1.88476 D13 0.00539 0.00031 0.00000 -0.00066 -0.00070 0.00469 D14 3.12332 0.00024 0.00000 -0.00056 -0.00069 3.12263 D15 -2.84574 0.00165 0.00000 0.02955 0.02971 -2.81603 D16 0.27219 0.00159 0.00000 0.02965 0.02972 0.30191 D17 -2.21321 0.00002 0.00000 0.00189 0.00179 -2.21142 D18 2.02998 0.00025 0.00000 0.00345 0.00341 2.03339 D19 -0.07465 -0.00028 0.00000 0.00189 0.00170 -0.07295 D20 2.25704 0.00010 0.00000 -0.00447 -0.00426 2.25278 D21 -1.98798 -0.00061 0.00000 -0.00847 -0.00830 -1.99629 D22 0.16164 -0.00004 0.00000 -0.00822 -0.00808 0.15356 D23 0.02020 0.00059 0.00000 -0.00145 -0.00151 0.01869 D24 -3.12869 0.00083 0.00000 -0.00078 -0.00082 -3.12951 D25 -0.01595 -0.00056 0.00000 0.00130 0.00136 -0.01459 D26 -3.13813 -0.00062 0.00000 0.00101 0.00114 -3.13698 D27 0.54630 -0.00016 0.00000 -0.00130 -0.00102 0.54527 D28 2.56257 -0.00067 0.00000 -0.00277 -0.00249 2.56008 D29 -1.57320 -0.00059 0.00000 -0.00533 -0.00501 -1.57821 D30 -1.00849 0.00199 0.00000 0.02143 0.02145 -0.98704 D31 1.00778 0.00148 0.00000 0.01996 0.01999 1.02776 D32 -3.12799 0.00155 0.00000 0.01740 0.01746 -3.11053 D33 2.61585 0.00507 0.00000 0.03197 0.03193 2.64778 D34 -1.65107 0.00456 0.00000 0.03051 0.03046 -1.62060 D35 0.49635 0.00464 0.00000 0.02794 0.02794 0.52429 D36 -1.81462 0.00093 0.00000 0.00359 0.00361 -1.81101 D37 1.21522 -0.00110 0.00000 -0.00820 -0.00819 1.20703 D38 0.08941 0.00023 0.00000 -0.00405 -0.00394 0.08547 D39 3.11925 -0.00180 0.00000 -0.01583 -0.01575 3.10350 D40 2.74833 -0.00296 0.00000 -0.01658 -0.01655 2.73178 D41 -0.50501 -0.00499 0.00000 -0.02836 -0.02836 -0.53337 D42 1.69218 -0.00052 0.00000 -0.00520 -0.00540 1.68678 D43 -2.44407 -0.00047 0.00000 -0.00767 -0.00783 -2.45190 D44 -0.42734 -0.00093 0.00000 -0.00907 -0.00922 -0.43656 D45 -3.12400 -0.00087 0.00000 -0.01380 -0.01386 -3.13786 D46 -0.97707 -0.00082 0.00000 -0.01627 -0.01629 -0.99336 D47 1.03966 -0.00128 0.00000 -0.01766 -0.01767 1.02198 D48 -0.48298 -0.00429 0.00000 -0.02551 -0.02551 -0.50849 D49 1.66395 -0.00424 0.00000 -0.02797 -0.02794 1.63601 D50 -2.60251 -0.00470 0.00000 -0.02937 -0.02932 -2.63183 D51 -1.31707 0.00256 0.00000 0.01902 0.01903 -1.29805 D52 1.69316 0.00031 0.00000 0.00753 0.00753 1.70068 D53 -3.12830 0.00149 0.00000 0.01393 0.01389 -3.11442 D54 -0.11807 -0.00076 0.00000 0.00244 0.00239 -0.11568 D55 0.51782 0.00506 0.00000 0.02786 0.02786 0.54568 D56 -2.75514 0.00282 0.00000 0.01637 0.01636 -2.73878 D57 -0.01313 -0.00029 0.00000 -0.00155 -0.00155 -0.01468 D58 -2.13316 0.00000 0.00000 0.00056 0.00054 -2.13261 D59 2.12237 0.00026 0.00000 0.00108 0.00104 2.12341 D60 -2.14647 -0.00075 0.00000 -0.00426 -0.00423 -2.15070 D61 2.01669 -0.00046 0.00000 -0.00215 -0.00214 2.01455 D62 -0.01097 -0.00020 0.00000 -0.00163 -0.00164 -0.01261 D63 2.11003 -0.00048 0.00000 -0.00393 -0.00391 2.10613 D64 -0.00999 -0.00019 0.00000 -0.00182 -0.00181 -0.01180 D65 -2.03765 0.00007 0.00000 -0.00130 -0.00132 -2.03897 D66 -0.01479 -0.00013 0.00000 -0.00001 0.00004 -0.01475 D67 -3.02329 0.00207 0.00000 0.01113 0.01114 -3.01215 D68 3.01358 -0.00213 0.00000 -0.01153 -0.01146 3.00212 D69 0.00509 0.00006 0.00000 -0.00040 -0.00036 0.00472 D70 1.24038 0.00465 0.00000 0.06300 0.06308 1.30346 D71 -2.19073 0.00341 0.00000 0.03230 0.03254 -2.15819 D72 -1.28823 -0.00536 0.00000 -0.06856 -0.06849 -1.35671 D73 2.18913 -0.00350 0.00000 -0.03518 -0.03537 2.15376 D74 -0.00845 -0.00014 0.00000 -0.00263 -0.00258 -0.01102 D75 -2.16261 0.00375 0.00000 0.02943 0.02937 -2.13324 D76 0.98794 0.00350 0.00000 0.02870 0.02861 1.01655 D77 -3.09027 0.00050 0.00000 -0.00327 -0.00319 -3.09346 D78 1.06262 0.00206 0.00000 0.00880 0.00887 1.07149 D79 -1.03463 0.00216 0.00000 0.00959 0.00949 -1.02513 D80 1.02011 -0.00176 0.00000 -0.01012 -0.01016 1.00995 D81 -1.11018 -0.00020 0.00000 0.00194 0.00190 -1.10829 D82 3.07576 -0.00009 0.00000 0.00273 0.00252 3.07827 D83 -0.97594 -0.00290 0.00000 -0.02767 -0.02729 -1.00324 D84 -3.10624 -0.00133 0.00000 -0.01561 -0.01523 -3.12147 D85 1.07970 -0.00123 0.00000 -0.01481 -0.01461 1.06509 D86 2.10006 -0.00239 0.00000 -0.01888 -0.01862 2.08145 D87 -1.06519 -0.00245 0.00000 -0.01878 -0.01861 -1.08380 D88 3.11626 -0.00025 0.00000 0.00650 0.00634 3.12260 D89 -1.05449 -0.00184 0.00000 -0.00449 -0.00465 -1.05915 D90 1.04894 -0.00148 0.00000 -0.00331 -0.00341 1.04553 D91 -0.93702 0.00093 0.00000 0.00122 0.00140 -0.93562 D92 1.17541 -0.00066 0.00000 -0.00978 -0.00959 1.16582 D93 -3.00434 -0.00030 0.00000 -0.00859 -0.00835 -3.01269 D94 1.02702 0.00260 0.00000 0.02428 0.02390 1.05092 D95 3.13945 0.00101 0.00000 0.01329 0.01291 -3.13083 D96 -1.04030 0.00137 0.00000 0.01447 0.01415 -1.02615 D97 1.02990 -0.00182 0.00000 -0.00637 -0.00659 1.02331 D98 3.04617 -0.00233 0.00000 -0.00784 -0.00806 3.03811 D99 -1.08960 -0.00226 0.00000 -0.01040 -0.01058 -1.10018 D100 -1.85309 0.00092 0.00000 0.00493 0.00487 -1.84821 D101 1.17676 -0.00112 0.00000 -0.00685 -0.00693 1.16982 D102 1.17690 0.00178 0.00000 0.00514 0.00518 1.18208 D103 -2.95935 0.00183 0.00000 0.00267 0.00275 -2.95660 D104 -0.94263 0.00137 0.00000 0.00127 0.00137 -0.94126 D105 -1.23126 0.00221 0.00000 0.01345 0.01357 -1.21769 D106 1.77897 -0.00003 0.00000 0.00196 0.00207 1.78104 Item Value Threshold Converged? Maximum Force 0.023876 0.000450 NO RMS Force 0.003666 0.000300 NO Maximum Displacement 0.129597 0.001800 NO RMS Displacement 0.018421 0.001200 NO Predicted change in Energy=-1.135779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469122 -1.197516 0.192569 2 6 0 1.667495 -1.054300 -1.200864 3 1 0 0.715262 -1.773547 0.719969 4 1 0 1.141389 -1.508513 -2.040011 5 8 0 3.675696 -0.422970 -0.123762 6 6 0 2.729936 -0.786759 0.863107 7 6 0 3.062185 -0.561225 -1.388035 8 8 0 3.738669 -0.292208 -2.368416 9 8 0 3.088574 -0.713941 2.028251 10 6 0 -0.194085 -0.051804 0.807765 11 6 0 0.206105 0.187011 -1.896374 12 1 0 -0.300362 -0.138201 1.902912 13 1 0 -1.234047 -1.845935 0.242232 14 1 0 0.395495 0.297559 -2.979570 15 6 0 -1.216124 -0.754297 -0.023637 16 1 0 -2.224186 -0.344526 0.252114 17 6 0 -0.987572 -0.630651 -1.517650 18 1 0 -1.883477 -0.168455 -2.011380 19 1 0 -0.886262 -1.665917 -1.941989 20 6 0 0.443267 1.100724 0.313432 21 1 0 0.881112 1.826758 1.014931 22 6 0 0.639483 1.229826 -1.053914 23 1 0 1.238852 2.055855 -1.463744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414750 0.000000 3 H 1.085481 2.261341 0.000000 4 H 2.277837 1.089617 2.805231 0.000000 5 O 2.359863 2.364656 3.361564 3.357548 0.000000 6 C 1.485932 2.336735 2.247921 3.387108 1.414466 7 C 2.332600 1.491078 3.379564 2.238724 1.412054 8 O 3.539642 2.496742 4.568750 2.886712 2.249341 9 O 2.495235 3.544360 2.909807 4.579698 2.249563 10 C 2.111251 2.916345 1.949107 3.466313 3.997588 11 C 2.806388 2.039670 3.308819 1.941698 3.943640 12 H 2.679272 3.787496 2.259469 4.416225 4.471861 13 H 2.780294 3.335889 2.008302 3.311372 5.124876 14 H 3.667478 2.570857 4.251861 2.168185 4.408460 15 C 2.730154 3.129078 2.306962 3.192566 4.904051 16 H 3.790998 4.214274 3.301719 4.235068 5.912364 17 C 3.046560 2.707252 3.035259 2.361351 4.871563 18 H 4.142014 3.748475 4.097565 3.308534 5.876418 19 H 3.213032 2.728556 3.108454 2.036113 5.065800 20 C 2.519701 2.904471 2.915594 3.582484 3.600191 21 H 3.188772 3.718687 3.616172 4.530391 3.763986 22 C 2.852018 2.509110 3.488933 2.953438 3.579875 23 H 3.657980 3.150540 4.439264 3.611966 3.725364 6 7 8 9 10 6 C 0.000000 7 C 2.286677 0.000000 8 O 3.421236 1.221126 0.000000 9 O 1.221264 3.419799 4.464433 0.000000 10 C 3.015480 3.960346 5.060876 3.564247 0.000000 11 C 3.864284 2.995908 3.596037 4.952073 2.744004 12 H 3.268720 4.723982 5.880623 3.439778 1.103678 13 H 4.149759 4.771358 5.827301 4.812102 2.149478 14 H 4.625097 3.222069 3.449368 5.775299 3.848840 15 C 4.044597 4.494751 5.501044 4.768889 1.493081 16 H 5.011208 5.539203 6.513490 5.613960 2.125028 17 C 4.417266 4.052425 4.814114 5.403269 2.524330 18 H 5.470700 5.000240 5.634830 6.429422 3.288653 19 H 4.660297 4.137323 4.843439 5.698104 3.262763 20 C 3.015558 3.537767 4.471268 3.637480 1.406736 21 H 3.204945 4.029117 4.909448 3.514948 2.174387 22 C 3.480169 3.031334 3.694517 4.390446 2.408995 23 H 3.964596 3.190515 3.546959 4.825689 3.413984 11 12 13 14 15 11 C 0.000000 12 H 3.846667 0.000000 13 H 3.283373 2.558511 0.000000 14 H 1.105171 4.951034 4.198807 0.000000 15 C 2.532971 2.220312 1.123691 3.527217 0.000000 16 H 3.287073 2.543384 1.798528 4.209369 1.122559 17 C 1.495616 3.523494 2.152870 2.216226 1.516443 18 H 2.122719 4.222423 2.883482 2.519579 2.177084 19 H 2.151439 4.178572 2.219050 2.564121 2.149404 20 C 2.402990 2.148108 3.391350 3.389870 2.511633 21 H 3.408827 2.458751 4.308089 4.304684 3.484088 22 C 1.408907 3.390815 3.827585 2.153324 2.905425 23 H 2.178603 4.303189 4.924382 2.469936 3.999721 16 17 18 19 20 16 H 0.000000 17 C 2.177877 0.000000 18 H 2.295755 1.122516 0.000000 19 H 2.889673 1.123434 1.800458 0.000000 20 C 3.034438 2.897899 3.525522 3.809052 0.000000 21 H 3.865131 3.993094 4.558770 4.905687 1.100424 22 C 3.519217 2.514703 3.039286 3.391445 1.387372 23 H 4.549574 3.489581 3.872518 4.312356 2.168774 21 22 23 21 H 0.000000 22 C 2.166755 0.000000 23 H 2.514814 1.099785 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 -0.231673 0.674783 -0.806563 2 6 0 -0.286582 -0.738719 -0.783886 3 1 0 0.416978 1.324366 -1.385840 4 1 0 0.273660 -1.477051 -1.356825 5 8 0 -2.323563 0.070653 0.103371 6 6 0 -1.508775 1.176005 -0.235791 7 6 0 -1.609664 -1.108224 -0.204029 8 8 0 -2.166211 -2.171656 0.020731 9 8 0 -1.966359 2.288090 -0.022787 10 6 0 1.460550 1.349956 0.260161 11 6 0 1.335493 -1.391189 0.266545 12 1 0 1.456753 2.453562 0.272166 13 1 0 2.388509 1.053396 -1.655876 14 1 0 1.257843 -2.493455 0.286140 15 6 0 2.490379 0.691212 -0.597044 16 1 0 3.500286 1.029463 -0.242340 17 6 0 2.413174 -0.823259 -0.601169 18 1 0 3.387850 -1.263468 -0.260194 19 1 0 2.262037 -1.162039 -1.661588 20 6 0 0.974537 0.693676 1.405584 21 1 0 0.538265 1.280347 2.228029 22 6 0 0.918118 -0.692505 1.416613 23 1 0 0.433531 -1.232239 2.243287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896285 0.8043732 0.6075289 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 419.5108480538 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= 13.348773 Diff= 0.901D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= 0.393683 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -0.498920 Diff=-0.893D+00 RMSDP= 0.245D-02. It= 4 PL= 0.453D-02 DiagD=F ESCF= -0.639427 Diff=-0.141D+00 RMSDP= 0.295D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -0.598761 Diff= 0.407D-01 RMSDP= 0.125D-03. It= 6 PL= 0.820D-03 DiagD=F ESCF= -0.599150 Diff=-0.388D-03 RMSDP= 0.128D-03. It= 7 PL= 0.126D-03 DiagD=F ESCF= -0.599404 Diff=-0.255D-03 RMSDP= 0.140D-04. It= 8 PL= 0.641D-04 DiagD=F ESCF= -0.599282 Diff= 0.122D-03 RMSDP= 0.970D-05. It= 9 PL= 0.456D-04 DiagD=F ESCF= -0.599284 Diff=-0.165D-05 RMSDP= 0.176D-04. It= 10 PL= 0.897D-05 DiagD=F ESCF= -0.599288 Diff=-0.346D-05 RMSDP= 0.260D-05. It= 11 PL= 0.532D-05 DiagD=F ESCF= -0.599286 Diff= 0.173D-05 RMSDP= 0.196D-05. 3-point extrapolation. It= 12 PL= 0.403D-05 DiagD=F ESCF= -0.599286 Diff=-0.618D-07 RMSDP= 0.469D-05. It= 13 PL= 0.152D-04 DiagD=F ESCF= -0.599286 Diff=-0.323D-07 RMSDP= 0.229D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -0.599286 Diff= 0.636D-07 RMSDP= 0.174D-05. It= 15 PL= 0.348D-05 DiagD=F ESCF= -0.599286 Diff=-0.485D-07 RMSDP= 0.475D-05. It= 16 PL= 0.785D-06 DiagD=F ESCF= -0.599286 Diff=-0.213D-06 RMSDP= 0.215D-06. It= 17 PL= 0.526D-06 DiagD=F ESCF= -0.599286 Diff= 0.147D-06 RMSDP= 0.158D-06. It= 18 PL= 0.335D-06 DiagD=F ESCF= -0.599286 Diff=-0.453D-09 RMSDP= 0.350D-06. It= 19 PL= 0.106D-06 DiagD=F ESCF= -0.599286 Diff=-0.124D-08 RMSDP= 0.403D-07. Energy= -0.022023785199 NIter= 20. Dipole moment= 2.657400 -0.102257 -0.532377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003922570 -0.007631654 -0.003044226 2 6 0.000708558 -0.003551495 0.003543092 3 1 0.012254537 -0.025714756 0.001287082 4 1 0.012771556 -0.025928052 -0.000671388 5 8 -0.003623378 -0.001144717 -0.000791165 6 6 -0.000966817 0.002398853 -0.003881488 7 6 -0.001777075 0.002248626 0.003716298 8 8 0.000013362 -0.000150386 0.004130230 9 8 0.001397059 0.000221431 -0.003935655 10 6 -0.002368580 0.033593373 -0.007453889 11 6 -0.003844598 0.030391916 0.009670687 12 1 0.002890213 -0.006154586 -0.000482139 13 1 -0.002369932 -0.000770306 0.001861553 14 1 0.001420366 -0.003884504 0.000174150 15 6 0.000394370 0.000375240 0.003071922 16 1 -0.001101978 0.001503128 -0.000429607 17 6 0.001132874 0.000665940 -0.003135495 18 1 -0.001470478 0.001080154 0.000454542 19 1 -0.001339546 -0.000355440 -0.002688404 20 6 -0.009857063 0.000964728 0.006498516 21 1 0.000501482 -0.000158847 -0.000199057 22 6 -0.008494500 0.001849769 -0.007861255 23 1 -0.000193002 0.000151584 0.000165697 ------------------------------------------------------------------- Cartesian Forces: Max 0.033593373 RMS 0.008041163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018684637 RMS 0.002889988 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10262 0.00729 0.00733 0.00842 0.01044 Eigenvalues --- 0.01478 0.01812 0.02011 0.02150 0.02221 Eigenvalues --- 0.02624 0.02771 0.03172 0.03617 0.03903 Eigenvalues --- 0.04780 0.04894 0.05039 0.05290 0.05841 Eigenvalues --- 0.06091 0.06895 0.06981 0.07593 0.08179 Eigenvalues --- 0.08348 0.08536 0.08584 0.09308 0.10485 Eigenvalues --- 0.11428 0.12588 0.13110 0.14388 0.15767 Eigenvalues --- 0.15905 0.19194 0.20783 0.24864 0.24996 Eigenvalues --- 0.26959 0.30396 0.31108 0.31515 0.31683 Eigenvalues --- 0.32290 0.32695 0.32719 0.32774 0.34047 Eigenvalues --- 0.34057 0.34201 0.34284 0.34285 0.34286 Eigenvalues --- 0.34382 0.34806 0.35344 0.36737 0.43999 Eigenvalues --- 0.48702 0.87392 0.877611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12650 0.01344 0.01724 0.00892 0.02385 R6 R7 R8 R9 R10 1 0.13343 0.13067 0.01040 0.00519 0.01879 R11 R12 R13 R14 R15 1 0.01928 -0.00550 -0.06442 -0.17151 -0.00776 R16 R17 R18 R19 R20 1 -0.06298 -0.16677 -0.00599 -0.00544 -0.02379 R21 R22 R23 R24 R25 1 -0.00501 -0.00557 0.00286 0.07000 0.00171 R26 R27 A1 A2 A3 1 0.44369 0.40707 0.02896 0.01799 0.00699 A4 A5 A6 A7 A8 1 0.03042 0.01919 0.00577 0.17216 0.15203 A9 A10 A11 A12 A13 1 -0.01724 -0.00889 0.03055 -0.02162 -0.01134 A14 A15 A16 A17 A18 1 0.02861 -0.01723 -0.00918 0.00529 -0.09781 A19 A20 A21 A22 A23 1 0.00887 0.02655 0.01572 -0.01806 0.01145 A24 A25 A26 A27 A28 1 -0.08476 0.00709 0.02535 0.01534 -0.00005 A29 A30 A31 A32 A33 1 -0.01005 0.01494 -0.00430 0.00179 -0.00361 A34 A35 A36 A37 A38 1 0.01054 -0.00667 0.00077 -0.00521 0.00429 A39 A40 A41 A42 A43 1 -0.00480 0.00217 0.01790 -0.02110 0.01747 A44 A45 A46 A47 A48 1 0.00294 -0.02245 -0.02032 -0.12271 -0.01461 A49 A50 A51 A52 A53 1 -0.02204 -0.10758 -0.01210 -0.02987 -0.02686 A54 A55 A56 A57 D1 1 -0.04765 -0.03448 -0.02076 -0.03863 -0.01489 D2 D3 D4 D5 D6 1 -0.18678 0.17348 0.00160 0.13022 -0.08323 D7 D8 D9 D10 D11 1 -0.01016 -0.01607 0.16488 0.15896 -0.12710 D12 D13 D14 D15 D16 1 0.06619 0.00749 0.00959 -0.14781 -0.14571 D17 D18 D19 D20 D21 1 -0.01088 -0.02079 -0.02300 0.01955 0.02752 D22 D23 D24 D25 D26 1 0.02651 0.01445 0.01949 -0.01366 -0.01606 D27 D28 D29 D30 D31 1 0.02720 0.01657 0.01454 0.03613 0.02549 D32 D33 D34 D35 D36 1 0.02346 -0.08111 -0.09174 -0.09377 0.06418 D37 D38 D39 D40 D41 1 0.05322 0.00041 -0.01055 0.11328 0.10232 D42 D43 D44 D45 D46 1 0.00662 0.00200 -0.00692 -0.00881 -0.01344 D47 D48 D49 D50 D51 1 -0.02235 0.09571 0.09109 0.08217 -0.05588 D52 D53 D54 D55 D56 1 -0.07376 0.00776 -0.01012 -0.09281 -0.11068 D57 D58 D59 D60 D61 1 -0.00340 0.00179 0.00793 -0.01475 -0.00956 D62 D63 D64 D65 D66 1 -0.00342 -0.00863 -0.00344 0.00270 -0.00726 D67 D68 D69 D70 D71 1 0.00859 -0.01659 -0.00075 -0.17080 0.01758 D72 D73 D74 D75 D76 1 0.15466 -0.01722 -0.00124 0.01205 0.00613 D77 D78 D79 D80 D81 1 -0.00840 0.00493 -0.00313 -0.02882 -0.01548 D82 D83 D84 D85 D86 1 -0.02355 -0.00927 0.00407 -0.00400 -0.01407 D87 D88 D89 D90 D91 1 -0.01197 0.00932 -0.00352 0.00205 0.03644 D92 D93 D94 D95 D96 1 0.02360 0.02917 0.00807 -0.00477 0.00080 D97 D98 D99 D100 D101 1 -0.01232 -0.02295 -0.02498 0.05554 0.04458 D102 D103 D104 D105 D106 1 0.04134 0.03672 0.02780 -0.04798 -0.06585 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06255 -0.12650 0.00824 -0.10262 2 R2 0.00251 0.01344 0.00145 0.00729 3 R3 0.00107 0.01724 0.00039 0.00733 4 R4 0.00198 0.00892 0.00314 0.00842 5 R5 0.00196 0.02385 -0.00097 0.01044 6 R6 0.29852 0.13343 -0.00030 0.01478 7 R7 0.28980 0.13067 0.02569 0.01812 8 R8 -0.04635 0.01040 0.00117 0.02011 9 R9 -0.04675 0.00519 0.00781 0.02150 10 R10 -0.01374 0.01879 0.01334 0.02221 11 R11 -0.01376 0.01928 0.00721 0.02624 12 R12 0.00502 -0.00550 0.00144 0.02771 13 R13 0.04526 -0.06442 0.00233 0.03172 14 R14 0.02683 -0.17151 -0.00084 0.03617 15 R15 0.00523 -0.00776 -0.00003 0.03903 16 R16 0.04572 -0.06298 0.00019 0.04780 17 R17 0.02642 -0.16677 -0.00114 0.04894 18 R18 0.01824 -0.00599 -0.00035 0.05039 19 R19 0.01810 -0.00544 0.00058 0.05290 20 R20 0.04425 -0.02379 0.00083 0.05841 21 R21 0.01811 -0.00501 -0.00537 0.06091 22 R22 0.01821 -0.00557 -0.00047 0.06895 23 R23 -0.00145 0.00286 0.00457 0.06981 24 R24 -0.01695 0.07000 -0.00173 0.07593 25 R25 -0.00146 0.00171 0.00263 0.08179 26 R26 -0.07996 0.44369 0.01629 0.08348 27 R27 -0.05217 0.40707 -0.00106 0.08536 28 A1 -0.01571 0.02896 -0.00124 0.08584 29 A2 -0.02219 0.01799 -0.00467 0.09308 30 A3 -0.01041 0.00699 0.00167 0.10485 31 A4 -0.02281 0.03042 0.00420 0.11428 32 A5 -0.02320 0.01919 0.00072 0.12588 33 A6 -0.00982 0.00577 0.00110 0.13110 34 A7 -0.17969 0.17216 0.00035 0.14388 35 A8 -0.15562 0.15203 -0.00012 0.15767 36 A9 0.01063 -0.01724 -0.00089 0.15905 37 A10 0.01708 -0.00889 -0.00003 0.19194 38 A11 0.02269 0.03055 0.00282 0.20783 39 A12 -0.03980 -0.02162 -0.00424 0.24864 40 A13 0.01758 -0.01134 0.00007 0.24996 41 A14 0.02198 0.02861 -0.00214 0.26959 42 A15 -0.03964 -0.01723 0.00021 0.30396 43 A16 -0.02184 -0.00918 0.00008 0.31108 44 A17 0.03968 0.00529 0.00134 0.31515 45 A18 0.12454 -0.09781 0.00105 0.31683 46 A19 -0.02241 0.00887 -0.00047 0.32290 47 A20 -0.01499 0.02655 -0.00126 0.32695 48 A21 -0.03579 0.01572 0.00003 0.32719 49 A22 0.01408 -0.01806 -0.00105 0.32774 50 A23 0.02115 0.01145 0.00028 0.34047 51 A24 0.10859 -0.08476 0.00003 0.34057 52 A25 -0.02380 0.00709 -0.00574 0.34201 53 A26 -0.01797 0.02535 0.00032 0.34284 54 A27 -0.03537 0.01534 -0.00031 0.34285 55 A28 0.00874 -0.00005 0.00014 0.34286 56 A29 0.00619 -0.01005 0.00775 0.34382 57 A30 -0.02794 0.01494 -0.00037 0.34806 58 A31 -0.00737 -0.00430 0.00005 0.35344 59 A32 0.01163 0.00179 -0.00218 0.36737 60 A33 0.00993 -0.00361 0.00286 0.43999 61 A34 -0.02743 0.01054 -0.00088 0.48702 62 A35 0.00565 -0.00667 -0.00011 0.87392 63 A36 0.00892 0.00077 -0.00516 0.87761 64 A37 0.00986 -0.00521 0.000001000.00000 65 A38 0.01125 0.00429 0.000001000.00000 66 A39 -0.00714 -0.00480 0.000001000.00000 67 A40 -0.00094 0.00217 0.000001000.00000 68 A41 -0.01422 0.01790 0.000001000.00000 69 A42 0.01439 -0.02110 0.000001000.00000 70 A43 -0.01566 0.01747 0.000001000.00000 71 A44 -0.00049 0.00294 0.000001000.00000 72 A45 0.01512 -0.02245 0.000001000.00000 73 A46 -0.02433 -0.02032 0.000001000.00000 74 A47 0.18027 -0.12271 0.000001000.00000 75 A48 -0.01155 -0.01461 0.000001000.00000 76 A49 0.00284 -0.02204 0.000001000.00000 77 A50 0.16509 -0.10758 0.000001000.00000 78 A51 -0.02579 -0.01210 0.000001000.00000 79 A52 -0.02064 -0.02987 0.000001000.00000 80 A53 0.04540 -0.02686 0.000001000.00000 81 A54 0.12450 -0.04765 0.000001000.00000 82 A55 0.00313 -0.03448 0.000001000.00000 83 A56 0.03289 -0.02076 0.000001000.00000 84 A57 0.11562 -0.03863 0.000001000.00000 85 D1 -0.00439 -0.01489 0.000001000.00000 86 D2 0.17035 -0.18678 0.000001000.00000 87 D3 -0.17456 0.17348 0.000001000.00000 88 D4 0.00017 0.00160 0.000001000.00000 89 D5 -0.11014 0.13022 0.000001000.00000 90 D6 0.08245 -0.08323 0.000001000.00000 91 D7 -0.00327 -0.01016 0.000001000.00000 92 D8 0.00064 -0.01607 0.000001000.00000 93 D9 -0.15813 0.16488 0.000001000.00000 94 D10 -0.15422 0.15896 0.000001000.00000 95 D11 0.14609 -0.12710 0.000001000.00000 96 D12 -0.04992 0.06619 0.000001000.00000 97 D13 0.00278 0.00749 0.000001000.00000 98 D14 -0.00223 0.00959 0.000001000.00000 99 D15 0.15761 -0.14781 0.000001000.00000 100 D16 0.15260 -0.14571 0.000001000.00000 101 D17 0.00147 -0.01088 0.000001000.00000 102 D18 0.02284 -0.02079 0.000001000.00000 103 D19 0.01660 -0.02300 0.000001000.00000 104 D20 -0.00949 0.01955 0.000001000.00000 105 D21 -0.03755 0.02752 0.000001000.00000 106 D22 -0.02981 0.02651 0.000001000.00000 107 D23 0.00531 0.01445 0.000001000.00000 108 D24 0.00244 0.01949 0.000001000.00000 109 D25 -0.00501 -0.01366 0.000001000.00000 110 D26 -0.00174 -0.01606 0.000001000.00000 111 D27 -0.00362 0.02720 0.000001000.00000 112 D28 -0.00436 0.01657 0.000001000.00000 113 D29 -0.00579 0.01454 0.000001000.00000 114 D30 -0.00233 0.03613 0.000001000.00000 115 D31 -0.00308 0.02549 0.000001000.00000 116 D32 -0.00451 0.02346 0.000001000.00000 117 D33 0.15892 -0.08111 0.000001000.00000 118 D34 0.15817 -0.09174 0.000001000.00000 119 D35 0.15674 -0.09377 0.000001000.00000 120 D36 -0.04707 0.06418 0.000001000.00000 121 D37 -0.05307 0.05322 0.000001000.00000 122 D38 0.00294 0.00041 0.000001000.00000 123 D39 -0.00306 -0.01055 0.000001000.00000 124 D40 -0.16105 0.11328 0.000001000.00000 125 D41 -0.16705 0.10232 0.000001000.00000 126 D42 -0.02352 0.00662 0.000001000.00000 127 D43 -0.02498 0.00200 0.000001000.00000 128 D44 -0.02572 -0.00692 0.000001000.00000 129 D45 0.00595 -0.00881 0.000001000.00000 130 D46 0.00449 -0.01344 0.000001000.00000 131 D47 0.00376 -0.02235 0.000001000.00000 132 D48 -0.15607 0.09571 0.000001000.00000 133 D49 -0.15753 0.09109 0.000001000.00000 134 D50 -0.15826 0.08217 0.000001000.00000 135 D51 0.08277 -0.05588 0.000001000.00000 136 D52 0.07592 -0.07376 0.000001000.00000 137 D53 0.00219 0.00776 0.000001000.00000 138 D54 -0.00466 -0.01012 0.000001000.00000 139 D55 0.16795 -0.09281 0.000001000.00000 140 D56 0.16109 -0.11068 0.000001000.00000 141 D57 -0.00085 -0.00340 0.000001000.00000 142 D58 0.00376 0.00179 0.000001000.00000 143 D59 0.00050 0.00793 0.000001000.00000 144 D60 -0.00180 -0.01475 0.000001000.00000 145 D61 0.00281 -0.00956 0.000001000.00000 146 D62 -0.00045 -0.00342 0.000001000.00000 147 D63 -0.00511 -0.00863 0.000001000.00000 148 D64 -0.00050 -0.00344 0.000001000.00000 149 D65 -0.00377 0.00270 0.000001000.00000 150 D66 -0.00124 -0.00726 0.000001000.00000 151 D67 0.00704 0.00859 0.000001000.00000 152 D68 -0.00843 -0.01659 0.000001000.00000 153 D69 -0.00015 -0.00075 0.000001000.00000 154 D70 0.21293 -0.17080 0.000001000.00000 155 D71 0.04276 0.01758 0.000001000.00000 156 D72 -0.21767 0.15466 0.000001000.00000 157 D73 -0.04294 -0.01722 0.000001000.00000 158 D74 -0.00035 -0.00124 0.000001000.00000 159 D75 0.04939 0.01205 0.000001000.00000 160 D76 0.05330 0.00613 0.000001000.00000 161 D77 0.00591 -0.00840 0.000001000.00000 162 D78 0.01661 0.00493 0.000001000.00000 163 D79 0.03368 -0.00313 0.000001000.00000 164 D80 -0.00874 -0.02882 0.000001000.00000 165 D81 0.00196 -0.01548 0.000001000.00000 166 D82 0.01903 -0.02355 0.000001000.00000 167 D83 -0.04671 -0.00927 0.000001000.00000 168 D84 -0.03602 0.00407 0.000001000.00000 169 D85 -0.01894 -0.00400 0.000001000.00000 170 D86 -0.02561 -0.01407 0.000001000.00000 171 D87 -0.03063 -0.01197 0.000001000.00000 172 D88 -0.00443 0.00932 0.000001000.00000 173 D89 -0.01564 -0.00352 0.000001000.00000 174 D90 -0.02514 0.00205 0.000001000.00000 175 D91 -0.01296 0.03644 0.000001000.00000 176 D92 -0.02416 0.02360 0.000001000.00000 177 D93 -0.03366 0.02917 0.000001000.00000 178 D94 0.03867 0.00807 0.000001000.00000 179 D95 0.02747 -0.00477 0.000001000.00000 180 D96 0.01797 0.00080 0.000001000.00000 181 D97 -0.00715 -0.01232 0.000001000.00000 182 D98 -0.00789 -0.02295 0.000001000.00000 183 D99 -0.00932 -0.02498 0.000001000.00000 184 D100 -0.03851 0.05554 0.000001000.00000 185 D101 -0.04451 0.04458 0.000001000.00000 186 D102 -0.00845 0.04134 0.000001000.00000 187 D103 -0.00991 0.03672 0.000001000.00000 188 D104 -0.01064 0.02780 0.000001000.00000 189 D105 0.06627 -0.04798 0.000001000.00000 190 D106 0.05941 -0.06585 0.000001000.00000 RFO step: Lambda0=6.575386485D-04 Lambda=-2.56018341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.01857198 RMS(Int)= 0.00031475 Iteration 2 RMS(Cart)= 0.00034075 RMS(Int)= 0.00018882 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67349 -0.00527 0.00000 -0.00998 -0.00964 2.66385 R2 2.05126 0.00143 0.00000 0.00142 0.00176 2.05302 R3 2.80800 -0.00259 0.00000 -0.00659 -0.00651 2.80149 R4 2.05908 0.00112 0.00000 0.00033 0.00048 2.05956 R5 2.81773 -0.00221 0.00000 -0.00666 -0.00660 2.81113 R6 3.68328 0.01868 0.00000 0.13667 0.13677 3.82004 R7 3.66928 0.01811 0.00000 0.13270 0.13282 3.80210 R8 2.67295 -0.00558 0.00000 -0.00987 -0.01005 2.66290 R9 2.66840 -0.00578 0.00000 -0.01005 -0.01025 2.65815 R10 2.30785 -0.00333 0.00000 -0.00284 -0.00284 2.30501 R11 2.30759 -0.00334 0.00000 -0.00279 -0.00279 2.30481 R12 2.08565 -0.00027 0.00000 -0.00062 -0.00062 2.08503 R13 2.82151 0.00001 0.00000 -0.00338 -0.00340 2.81812 R14 2.65835 -0.00506 0.00000 -0.00835 -0.00834 2.65000 R15 2.08847 -0.00032 0.00000 -0.00101 -0.00101 2.08746 R16 2.82630 -0.00002 0.00000 -0.00358 -0.00366 2.82264 R17 2.66245 -0.00498 0.00000 -0.00861 -0.00861 2.65384 R18 2.12347 0.00123 0.00000 0.00036 0.00036 2.12383 R19 2.12133 0.00143 0.00000 0.00151 0.00151 2.12284 R20 2.86566 0.00206 0.00000 0.00209 0.00197 2.86763 R21 2.12125 0.00142 0.00000 0.00143 0.00143 2.12268 R22 2.12298 0.00122 0.00000 0.00044 0.00044 2.12342 R23 2.07950 -0.00003 0.00000 -0.00018 -0.00018 2.07932 R24 2.62175 0.00161 0.00000 0.00133 0.00134 2.62309 R25 2.07829 -0.00005 0.00000 -0.00011 -0.00011 2.07818 R26 3.98969 0.01070 0.00000 0.02274 0.02256 4.01225 R27 3.85442 0.01143 0.00000 0.03264 0.03241 3.88682 A1 2.25190 0.00057 0.00000 -0.00332 -0.00385 2.24805 A2 1.87287 -0.00055 0.00000 -0.00163 -0.00182 1.87104 A3 2.11381 -0.00041 0.00000 -0.00229 -0.00184 2.11197 A4 2.27657 0.00029 0.00000 -0.00892 -0.00979 2.26678 A5 1.86321 -0.00068 0.00000 -0.00073 -0.00083 1.86238 A6 2.08610 -0.00018 0.00000 0.00036 0.00096 2.08705 A7 1.44762 -0.00316 0.00000 -0.05075 -0.05044 1.39718 A8 1.38126 -0.00228 0.00000 -0.04179 -0.04177 1.33949 A9 1.88492 -0.00050 0.00000 -0.00259 -0.00267 1.88226 A10 1.90032 0.00088 0.00000 0.00274 0.00295 1.90327 A11 2.34085 0.00244 0.00000 0.00534 0.00524 2.34609 A12 2.04199 -0.00331 0.00000 -0.00808 -0.00819 2.03380 A13 1.90327 0.00085 0.00000 0.00225 0.00242 1.90569 A14 2.33478 0.00238 0.00000 0.00553 0.00545 2.34022 A15 2.04492 -0.00322 0.00000 -0.00777 -0.00785 2.03707 A16 1.59127 -0.00215 0.00000 -0.02427 -0.02419 1.56708 A17 1.44916 0.00062 0.00000 -0.00064 -0.00046 1.44870 A18 2.09038 0.00280 0.00000 0.02070 0.02040 2.11077 A19 2.03732 -0.00048 0.00000 -0.00318 -0.00337 2.03395 A20 2.04480 0.00006 0.00000 0.00546 0.00572 2.05052 A21 2.09432 -0.00030 0.00000 -0.00129 -0.00138 2.09294 A22 1.50304 -0.00055 0.00000 -0.00962 -0.00962 1.49342 A23 1.49651 -0.00006 0.00000 -0.00550 -0.00534 1.49117 A24 2.14407 0.00208 0.00000 0.01271 0.01249 2.15656 A25 2.02600 -0.00060 0.00000 -0.00334 -0.00346 2.02254 A26 2.04802 -0.00012 0.00000 0.00420 0.00433 2.05235 A27 2.09293 -0.00016 0.00000 -0.00062 -0.00063 2.09230 A28 1.91372 0.00046 0.00000 0.00136 0.00137 1.91509 A29 1.88196 0.00019 0.00000 0.00019 0.00018 1.88214 A30 1.99004 -0.00106 0.00000 -0.00347 -0.00348 1.98656 A31 1.85686 -0.00055 0.00000 -0.00133 -0.00133 1.85553 A32 1.89096 0.00055 0.00000 0.00434 0.00431 1.89527 A33 1.92580 0.00043 0.00000 -0.00100 -0.00097 1.92483 A34 1.99802 -0.00128 0.00000 -0.00516 -0.00523 1.99278 A35 1.87602 0.00024 0.00000 0.00146 0.00148 1.87750 A36 1.91365 0.00058 0.00000 0.00142 0.00145 1.91511 A37 1.92476 0.00050 0.00000 -0.00057 -0.00051 1.92425 A38 1.88660 0.00058 0.00000 0.00488 0.00488 1.89148 A39 1.86009 -0.00059 0.00000 -0.00192 -0.00194 1.85815 A40 2.09071 0.00032 0.00000 0.00457 0.00457 2.09528 A41 2.07905 -0.00015 0.00000 -0.00422 -0.00430 2.07474 A42 2.10669 -0.00036 0.00000 -0.00170 -0.00169 2.10500 A43 2.06797 -0.00017 0.00000 -0.00270 -0.00279 2.06518 A44 2.09524 0.00034 0.00000 0.00370 0.00372 2.09896 A45 2.11091 -0.00038 0.00000 -0.00246 -0.00245 2.10846 A46 1.92040 -0.00141 0.00000 -0.00865 -0.00883 1.91157 A47 1.15851 0.00457 0.00000 0.05744 0.05769 1.21619 A48 1.96810 -0.00191 0.00000 -0.02917 -0.02964 1.93846 A49 1.87234 -0.00014 0.00000 0.00049 0.00059 1.87293 A50 1.20803 0.00404 0.00000 0.05185 0.05217 1.26020 A51 2.01099 -0.00243 0.00000 -0.03300 -0.03344 1.97755 A52 1.89918 -0.00271 0.00000 -0.02668 -0.02690 1.87228 A53 1.69277 0.00005 0.00000 -0.00220 -0.00236 1.69040 A54 1.55608 0.00421 0.00000 0.02735 0.02760 1.58368 A55 1.84658 -0.00155 0.00000 -0.01677 -0.01686 1.82972 A56 1.72417 -0.00048 0.00000 -0.00562 -0.00580 1.71837 A57 1.59696 0.00381 0.00000 0.02217 0.02232 1.61928 D1 -0.04223 -0.00041 0.00000 -0.00293 -0.00282 -0.04506 D2 -2.81494 0.00146 0.00000 0.02525 0.02502 -2.78992 D3 2.77931 -0.00186 0.00000 -0.02845 -0.02810 2.75120 D4 0.00659 0.00002 0.00000 -0.00026 -0.00026 0.00634 D5 -1.69789 -0.00142 0.00000 -0.03334 -0.03318 -1.73107 D6 1.80217 0.00019 0.00000 -0.00482 -0.00479 1.79738 D7 -0.01579 -0.00022 0.00000 0.00172 0.00178 -0.01401 D8 3.13400 -0.00039 0.00000 0.00140 0.00146 3.13546 D9 2.83629 -0.00130 0.00000 -0.02161 -0.02157 2.81472 D10 -0.29710 -0.00147 0.00000 -0.02192 -0.02189 -0.31899 D11 1.66485 0.00303 0.00000 0.04588 0.04545 1.71030 D12 -1.88476 0.00090 0.00000 0.01418 0.01390 -1.87086 D13 0.00469 0.00017 0.00000 -0.00131 -0.00138 0.00332 D14 3.12263 0.00013 0.00000 -0.00090 -0.00108 3.12156 D15 -2.81603 0.00167 0.00000 0.02552 0.02571 -2.79032 D16 0.30191 0.00162 0.00000 0.02593 0.02601 0.32792 D17 -2.21142 0.00006 0.00000 0.00286 0.00269 -2.20873 D18 2.03339 0.00029 0.00000 0.00297 0.00285 2.03624 D19 -0.07295 -0.00027 0.00000 0.00077 0.00056 -0.07240 D20 2.25278 -0.00002 0.00000 -0.00493 -0.00467 2.24810 D21 -1.99629 -0.00056 0.00000 -0.00655 -0.00635 -2.00263 D22 0.15356 -0.00010 0.00000 -0.00706 -0.00684 0.14672 D23 0.01869 0.00032 0.00000 -0.00255 -0.00265 0.01604 D24 -3.12951 0.00049 0.00000 -0.00223 -0.00233 -3.13185 D25 -0.01459 -0.00031 0.00000 0.00241 0.00251 -0.01208 D26 -3.13698 -0.00035 0.00000 0.00190 0.00209 -3.13489 D27 0.54527 -0.00004 0.00000 -0.00017 0.00007 0.54534 D28 2.56008 -0.00034 0.00000 -0.00093 -0.00069 2.55939 D29 -1.57821 -0.00036 0.00000 -0.00441 -0.00412 -1.58233 D30 -0.98704 0.00201 0.00000 0.02709 0.02710 -0.95994 D31 1.02776 0.00171 0.00000 0.02633 0.02634 1.05411 D32 -3.11053 0.00169 0.00000 0.02285 0.02291 -3.08762 D33 2.64778 0.00355 0.00000 0.02344 0.02342 2.67120 D34 -1.62060 0.00325 0.00000 0.02268 0.02266 -1.59794 D35 0.52429 0.00323 0.00000 0.01921 0.01923 0.54352 D36 -1.81101 0.00067 0.00000 0.00548 0.00553 -1.80547 D37 1.20703 -0.00098 0.00000 -0.00695 -0.00691 1.20011 D38 0.08547 -0.00017 0.00000 -0.00823 -0.00815 0.07732 D39 3.10350 -0.00182 0.00000 -0.02066 -0.02059 3.08291 D40 2.73178 -0.00187 0.00000 -0.00694 -0.00694 2.72484 D41 -0.53337 -0.00352 0.00000 -0.01937 -0.01939 -0.55276 D42 1.68678 -0.00056 0.00000 -0.00549 -0.00567 1.68110 D43 -2.45190 -0.00059 0.00000 -0.00858 -0.00873 -2.46063 D44 -0.43656 -0.00086 0.00000 -0.00932 -0.00945 -0.44601 D45 -3.13786 -0.00113 0.00000 -0.01860 -0.01866 3.12666 D46 -0.99336 -0.00116 0.00000 -0.02169 -0.02171 -1.01507 D47 1.02198 -0.00143 0.00000 -0.02243 -0.02243 0.99955 D48 -0.50849 -0.00296 0.00000 -0.01691 -0.01694 -0.52543 D49 1.63601 -0.00299 0.00000 -0.02000 -0.01999 1.61602 D50 -2.63183 -0.00326 0.00000 -0.02074 -0.02071 -2.65254 D51 -1.29805 0.00214 0.00000 0.01722 0.01719 -1.28086 D52 1.70068 0.00039 0.00000 0.00553 0.00549 1.70617 D53 -3.11442 0.00155 0.00000 0.01832 0.01829 -3.09612 D54 -0.11568 -0.00020 0.00000 0.00663 0.00660 -0.10908 D55 0.54568 0.00354 0.00000 0.01877 0.01879 0.56447 D56 -2.73878 0.00179 0.00000 0.00708 0.00709 -2.73168 D57 -0.01468 -0.00020 0.00000 -0.00133 -0.00133 -0.01601 D58 -2.13261 0.00001 0.00000 0.00085 0.00082 -2.13179 D59 2.12341 0.00011 0.00000 0.00066 0.00063 2.12404 D60 -2.15070 -0.00049 0.00000 -0.00394 -0.00392 -2.15462 D61 2.01455 -0.00028 0.00000 -0.00177 -0.00176 2.01279 D62 -0.01261 -0.00018 0.00000 -0.00195 -0.00195 -0.01456 D63 2.10613 -0.00038 0.00000 -0.00430 -0.00427 2.10186 D64 -0.01180 -0.00017 0.00000 -0.00212 -0.00211 -0.01392 D65 -2.03897 -0.00007 0.00000 -0.00230 -0.00231 -2.04128 D66 -0.01475 -0.00006 0.00000 0.00015 0.00019 -0.01456 D67 -3.01215 0.00165 0.00000 0.01143 0.01143 -3.00072 D68 3.00212 -0.00167 0.00000 -0.01194 -0.01187 2.99025 D69 0.00472 0.00003 0.00000 -0.00067 -0.00063 0.00409 D70 1.30346 0.00484 0.00000 0.06479 0.06487 1.36833 D71 -2.15819 0.00340 0.00000 0.03927 0.03959 -2.11860 D72 -1.35671 -0.00540 0.00000 -0.07051 -0.07043 -1.42714 D73 2.15376 -0.00352 0.00000 -0.04232 -0.04258 2.11118 D74 -0.01102 -0.00014 0.00000 -0.00279 -0.00274 -0.01376 D75 -2.13324 0.00309 0.00000 0.03171 0.03154 -2.10170 D76 1.01655 0.00292 0.00000 0.03139 0.03122 1.04777 D77 -3.09346 0.00032 0.00000 -0.00351 -0.00339 -3.09686 D78 1.07149 0.00179 0.00000 0.01045 0.01047 1.08196 D79 -1.02513 0.00153 0.00000 0.00822 0.00817 -1.01697 D80 1.00995 -0.00134 0.00000 -0.01029 -0.01033 0.99962 D81 -1.10829 0.00013 0.00000 0.00367 0.00354 -1.10475 D82 3.07827 -0.00013 0.00000 0.00145 0.00123 3.07951 D83 -1.00324 -0.00260 0.00000 -0.03081 -0.03029 -1.03352 D84 -3.12147 -0.00114 0.00000 -0.01685 -0.01642 -3.13789 D85 1.06509 -0.00140 0.00000 -0.01907 -0.01873 1.04636 D86 2.08145 -0.00196 0.00000 -0.02117 -0.02080 2.06065 D87 -1.08380 -0.00200 0.00000 -0.02076 -0.02050 -1.10430 D88 3.12260 -0.00013 0.00000 0.00636 0.00617 3.12877 D89 -1.05915 -0.00153 0.00000 -0.00544 -0.00557 -1.06472 D90 1.04553 -0.00100 0.00000 -0.00243 -0.00256 1.04296 D91 -0.93562 0.00062 0.00000 0.00190 0.00209 -0.93352 D92 1.16582 -0.00077 0.00000 -0.00991 -0.00965 1.15617 D93 -3.01269 -0.00025 0.00000 -0.00690 -0.00664 -3.01932 D94 1.05092 0.00232 0.00000 0.02714 0.02666 1.07758 D95 -3.13083 0.00093 0.00000 0.01534 0.01492 -3.11591 D96 -1.02615 0.00145 0.00000 0.01835 0.01793 -1.00822 D97 1.02331 -0.00134 0.00000 -0.00693 -0.00714 1.01617 D98 3.03811 -0.00164 0.00000 -0.00769 -0.00790 3.03022 D99 -1.10018 -0.00166 0.00000 -0.01116 -0.01133 -1.11150 D100 -1.84821 0.00062 0.00000 0.00631 0.00627 -1.84194 D101 1.16982 -0.00103 0.00000 -0.00612 -0.00618 1.16365 D102 1.18208 0.00120 0.00000 0.00565 0.00568 1.18777 D103 -2.95660 0.00117 0.00000 0.00255 0.00263 -2.95397 D104 -0.94126 0.00090 0.00000 0.00182 0.00191 -0.93935 D105 -1.21769 0.00186 0.00000 0.01228 0.01239 -1.20530 D106 1.78104 0.00011 0.00000 0.00059 0.00069 1.78174 Item Value Threshold Converged? Maximum Force 0.018685 0.000450 NO RMS Force 0.002890 0.000300 NO Maximum Displacement 0.127438 0.001800 NO RMS Displacement 0.018672 0.001200 NO Predicted change in Energy=-9.326308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470806 -1.228119 0.190330 2 6 0 1.667413 -1.081894 -1.197860 3 1 0 0.742441 -1.840984 0.713948 4 1 0 1.164199 -1.573216 -2.030446 5 8 0 3.652294 -0.396947 -0.121726 6 6 0 2.717586 -0.784927 0.858827 7 6 0 3.046155 -0.554317 -1.381267 8 8 0 3.722664 -0.268162 -2.354919 9 8 0 3.079651 -0.699946 2.020508 10 6 0 -0.184093 -0.046454 0.800991 11 6 0 0.209539 0.192409 -1.891588 12 1 0 -0.275409 -0.151310 1.895543 13 1 0 -1.241368 -1.833358 0.246368 14 1 0 0.409180 0.288162 -2.973808 15 6 0 -1.213627 -0.742640 -0.023213 16 1 0 -2.218070 -0.323284 0.254590 17 6 0 -0.987457 -0.619515 -1.518687 18 1 0 -1.882011 -0.150196 -2.009869 19 1 0 -0.893628 -1.653267 -1.949015 20 6 0 0.438389 1.110822 0.311367 21 1 0 0.878828 1.837404 1.010524 22 6 0 0.632025 1.239919 -1.057067 23 1 0 1.231021 2.066787 -1.465593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409648 0.000000 3 H 1.086414 2.255393 0.000000 4 H 2.268248 1.089872 2.789495 0.000000 5 O 2.355231 2.359442 3.354227 3.349244 0.000000 6 C 1.482487 2.328307 2.244425 3.373768 1.409146 7 C 2.325006 1.487584 3.369353 2.236370 1.406631 8 O 3.531385 2.494996 4.557790 2.890362 2.238010 9 O 2.493371 3.535278 2.910604 4.565281 2.238056 10 C 2.123189 2.914724 2.021480 3.487970 3.961327 11 C 2.818347 2.056818 3.347759 2.011986 3.915649 12 H 2.667684 3.769573 2.299388 4.416750 4.422280 13 H 2.779450 3.333391 2.038182 3.322395 5.113384 14 H 3.665778 2.571808 4.271285 2.219169 4.372817 15 C 2.736325 3.129741 2.361350 3.220699 4.879180 16 H 3.798771 4.216879 3.358429 4.268894 5.882874 17 C 3.055192 2.713864 3.077206 2.408540 4.850600 18 H 4.152611 3.758435 4.143151 3.362262 5.852734 19 H 3.216845 2.729400 3.131027 2.060992 5.057936 20 C 2.559527 2.931939 2.994608 3.635237 3.576328 21 H 3.228093 3.744479 3.692844 4.578347 3.737168 22 C 2.889769 2.546108 3.555369 3.023972 3.560367 23 H 3.695400 3.190033 4.501087 3.684175 3.706551 6 7 8 9 10 6 C 0.000000 7 C 2.275777 0.000000 8 O 3.406669 1.219650 0.000000 9 O 1.219760 3.405056 4.443452 0.000000 10 C 2.994734 3.931244 5.027094 3.544898 0.000000 11 C 3.848411 2.977317 3.573353 4.933390 2.731663 12 H 3.230212 4.683235 5.836495 3.401918 1.103348 13 H 4.140970 4.761092 5.818776 4.806600 2.149061 14 H 4.601016 3.193680 3.416386 5.748997 3.835759 15 C 4.029172 4.474989 5.479869 4.755088 1.491284 16 H 4.993888 5.517379 6.488828 5.596980 2.124206 17 C 4.405370 4.036479 4.796663 5.392007 2.520853 18 H 5.457893 4.984504 5.616526 6.415938 3.285517 19 H 4.656056 4.129397 4.836675 5.696742 3.263099 20 C 3.014684 3.526775 4.449398 3.629919 1.402320 21 H 3.206347 4.017250 4.883341 3.507397 2.173160 22 C 3.481410 3.025296 3.675701 4.384680 2.402745 23 H 3.968007 3.189359 3.528622 4.819247 3.406719 11 12 13 14 15 11 C 0.000000 12 H 3.833494 0.000000 13 H 3.283248 2.546004 0.000000 14 H 1.104638 4.936839 4.194603 0.000000 15 C 2.527953 2.216201 1.123882 3.521657 0.000000 16 H 3.281052 2.548771 1.798426 4.207002 1.123360 17 C 1.493679 3.518976 2.157152 2.211753 1.517484 18 H 2.122723 4.222963 2.886878 2.524063 2.178194 19 H 2.150998 4.173570 2.230036 2.552774 2.154148 20 C 2.397679 2.147579 3.390280 3.386738 2.505278 21 H 3.402383 2.463839 4.307395 4.300653 3.479024 22 C 1.404350 3.387751 3.827999 2.151604 2.899281 23 H 2.176738 4.299595 4.924901 2.472578 3.993700 16 17 18 19 20 16 H 0.000000 17 C 2.178685 0.000000 18 H 2.295794 1.123275 0.000000 19 H 2.894628 1.123667 1.799952 0.000000 20 C 3.019380 2.894166 3.516043 3.811007 0.000000 21 H 3.851076 3.989533 4.549237 4.907672 1.100331 22 C 3.505294 2.508648 3.026654 3.390238 1.388082 23 H 4.535162 3.484348 3.860339 4.311221 2.167884 21 22 23 21 H 0.000000 22 C 2.166294 0.000000 23 H 2.511535 1.099727 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 -0.243228 0.676440 -0.839617 2 6 0 -0.290741 -0.732244 -0.818168 3 1 0 0.374997 1.327547 -1.451296 4 1 0 0.246424 -1.458882 -1.427489 5 8 0 -2.303832 0.062318 0.121568 6 6 0 -1.505881 1.166957 -0.237232 7 6 0 -1.594229 -1.106904 -0.207057 8 8 0 -2.145674 -2.168281 0.031556 9 8 0 -1.970261 2.271523 -0.008976 10 6 0 1.440746 1.346567 0.266319 11 6 0 1.332524 -1.382951 0.264465 12 1 0 1.415953 2.449636 0.264662 13 1 0 2.387985 1.072036 -1.643089 14 1 0 1.247927 -2.484343 0.266657 15 6 0 2.481186 0.702240 -0.585887 16 1 0 3.486469 1.044332 -0.219396 17 6 0 2.412772 -0.813668 -0.595801 18 1 0 3.388075 -1.249172 -0.248142 19 1 0 2.271909 -1.154933 -1.657085 20 6 0 0.971391 0.690356 1.413312 21 1 0 0.529809 1.269898 2.237851 22 6 0 0.923419 -0.696883 1.419516 23 1 0 0.440841 -1.240051 2.245038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909587 0.8080673 0.6127452 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 419.9980791665 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= 13.050496 Diff= 0.871D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 0.136708 Diff=-0.129D+02 RMSDP= 0.516D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -0.749911 Diff=-0.887D+00 RMSDP= 0.243D-02. It= 4 PL= 0.455D-02 DiagD=F ESCF= -0.888698 Diff=-0.139D+00 RMSDP= 0.297D-03. It= 5 PL= 0.139D-02 DiagD=F ESCF= -0.848694 Diff= 0.400D-01 RMSDP= 0.132D-03. It= 6 PL= 0.852D-03 DiagD=F ESCF= -0.849108 Diff=-0.414D-03 RMSDP= 0.145D-03. It= 7 PL= 0.138D-03 DiagD=F ESCF= -0.849416 Diff=-0.308D-03 RMSDP= 0.221D-04. It= 8 PL= 0.729D-04 DiagD=F ESCF= -0.849276 Diff= 0.140D-03 RMSDP= 0.162D-04. It= 9 PL= 0.516D-04 DiagD=F ESCF= -0.849280 Diff=-0.435D-05 RMSDP= 0.322D-04. It= 10 PL= 0.120D-04 DiagD=F ESCF= -0.849291 Diff=-0.109D-04 RMSDP= 0.419D-05. It= 11 PL= 0.818D-05 DiagD=F ESCF= -0.849285 Diff= 0.580D-05 RMSDP= 0.316D-05. 3-point extrapolation. It= 12 PL= 0.597D-05 DiagD=F ESCF= -0.849285 Diff=-0.159D-06 RMSDP= 0.780D-05. It= 13 PL= 0.231D-04 DiagD=F ESCF= -0.849286 Diff=-0.780D-07 RMSDP= 0.366D-05. It= 14 PL= 0.662D-05 DiagD=F ESCF= -0.849285 Diff= 0.154D-06 RMSDP= 0.279D-05. It= 15 PL= 0.516D-05 DiagD=F ESCF= -0.849286 Diff=-0.123D-06 RMSDP= 0.821D-05. It= 16 PL= 0.103D-05 DiagD=F ESCF= -0.849286 Diff=-0.619D-06 RMSDP= 0.187D-06. It= 17 PL= 0.530D-06 DiagD=F ESCF= -0.849286 Diff= 0.450D-06 RMSDP= 0.133D-06. It= 18 PL= 0.383D-06 DiagD=F ESCF= -0.849286 Diff=-0.193D-09 RMSDP= 0.227D-06. It= 19 PL= 0.148D-06 DiagD=F ESCF= -0.849286 Diff=-0.582D-09 RMSDP= 0.443D-07. Energy= -0.031211285959 NIter= 20. Dipole moment= 2.602130 -0.090089 -0.567521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003061027 -0.006508421 0.001521928 2 6 -0.003598619 -0.002772476 -0.002486455 3 1 0.010098930 -0.021390850 0.000619173 4 1 0.010364906 -0.021496927 -0.000197331 5 8 0.001078930 0.000554830 0.000207288 6 6 -0.000699339 0.002004688 0.000213569 7 6 -0.000672352 0.002286259 -0.000194085 8 8 0.001649007 0.000747380 -0.000613310 9 8 0.001589947 0.000153501 0.001203182 10 6 -0.002585741 0.027011375 -0.004082568 11 6 -0.003644323 0.024865355 0.005242358 12 1 0.002780155 -0.005602709 -0.000312874 13 1 -0.001909269 -0.000434284 0.001501101 14 1 0.001751384 -0.003750172 -0.000004585 15 6 0.000212669 -0.001153814 0.002132550 16 1 -0.000724914 0.001335564 -0.000545095 17 6 0.000685114 -0.000769340 -0.002399881 18 1 -0.001106000 0.000956752 0.000659175 19 1 -0.001093353 -0.000103257 -0.002177766 20 6 -0.006247928 0.001580556 0.005668246 21 1 0.000336755 0.000029341 0.000024171 22 6 -0.004989047 0.002069044 -0.005905089 23 1 -0.000215885 0.000387604 -0.000073702 ------------------------------------------------------------------- Cartesian Forces: Max 0.027011375 RMS 0.006445063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014821103 RMS 0.002164490 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.10319 0.00728 0.00733 0.00844 0.01035 Eigenvalues --- 0.01481 0.01558 0.02012 0.02136 0.02209 Eigenvalues --- 0.02632 0.02825 0.03284 0.03604 0.03923 Eigenvalues --- 0.04820 0.04955 0.05045 0.05295 0.05863 Eigenvalues --- 0.06176 0.06725 0.06950 0.07569 0.08137 Eigenvalues --- 0.08458 0.08511 0.08546 0.09136 0.10377 Eigenvalues --- 0.11417 0.12614 0.12941 0.14350 0.15727 Eigenvalues --- 0.15881 0.19152 0.20769 0.24895 0.24996 Eigenvalues --- 0.27039 0.30381 0.31176 0.31571 0.31779 Eigenvalues --- 0.32291 0.32714 0.32719 0.32882 0.34047 Eigenvalues --- 0.34057 0.34270 0.34284 0.34285 0.34286 Eigenvalues --- 0.34681 0.34805 0.35350 0.36749 0.43997 Eigenvalues --- 0.48734 0.87392 0.878171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13038 0.01074 0.01306 0.00649 0.01983 R6 R7 R8 R9 R10 1 0.12460 0.12207 0.00560 0.00027 0.01707 R11 R12 R13 R14 R15 1 0.01759 -0.00567 -0.06547 -0.17233 -0.00794 R16 R17 R18 R19 R20 1 -0.06396 -0.16773 -0.00606 -0.00562 -0.02522 R21 R22 R23 R24 R25 1 -0.00517 -0.00566 0.00265 0.06819 0.00145 R26 R27 A1 A2 A3 1 0.44266 0.40539 0.03431 0.01719 0.00738 A4 A5 A6 A7 A8 1 0.03589 0.01854 0.00616 0.17208 0.15238 A9 A10 A11 A12 A13 1 -0.01888 -0.00727 0.03020 -0.02290 -0.00983 A14 A15 A16 A17 A18 1 0.02831 -0.01844 -0.00906 0.00428 -0.09558 A19 A20 A21 A22 A23 1 0.00796 0.02552 0.01680 -0.01857 0.01068 A24 A25 A26 A27 A28 1 -0.08227 0.00610 0.02459 0.01634 -0.00027 A29 A30 A31 A32 A33 1 -0.01001 0.01516 -0.00419 0.00136 -0.00336 A34 A35 A36 A37 A38 1 0.01091 -0.00676 0.00057 -0.00505 0.00387 A39 A40 A41 A42 A43 1 -0.00465 0.00195 0.01838 -0.02142 0.01765 A44 A45 A46 A47 A48 1 0.00284 -0.02265 -0.01859 -0.12837 -0.01227 A49 A50 A51 A52 A53 1 -0.02130 -0.11310 -0.00939 -0.02680 -0.02524 A54 A55 A56 A57 D1 1 -0.05117 -0.03229 -0.01890 -0.04135 -0.01545 D2 D3 D4 D5 D6 1 -0.18714 0.17338 0.00169 0.12958 -0.08462 D7 D8 D9 D10 D11 1 -0.01038 -0.01604 0.16690 0.16124 -0.12584 D12 D13 D14 D15 D16 1 0.06785 0.00753 0.00974 -0.15071 -0.14850 D17 D18 D19 D20 D21 1 -0.01189 -0.02090 -0.02298 0.01924 0.02643 D22 D23 D24 D25 D26 1 0.02690 0.01472 0.01950 -0.01385 -0.01631 D27 D28 D29 D30 D31 1 0.02463 0.01402 0.01249 0.03392 0.02331 D32 D33 D34 D35 D36 1 0.02178 -0.08136 -0.09197 -0.09350 0.06411 D37 D38 D39 D40 D41 1 0.05336 0.00122 -0.00952 0.11275 0.10200 D42 D43 D44 D45 D46 1 0.00901 0.00481 -0.00409 -0.00733 -0.01153 D47 D48 D49 D50 D51 1 -0.02043 0.09529 0.09109 0.08218 -0.05710 D52 D53 D54 D55 D56 1 -0.07483 0.00665 -0.01108 -0.09237 -0.11010 D57 D58 D59 D60 D61 1 -0.00338 0.00153 0.00767 -0.01435 -0.00944 D62 D63 D64 D65 D66 1 -0.00330 -0.00823 -0.00332 0.00281 -0.00739 D67 D68 D69 D70 D71 1 0.00806 -0.01630 -0.00085 -0.17467 0.01416 D72 D73 D74 D75 D76 1 0.15825 -0.01343 -0.00096 0.00864 0.00298 D77 D78 D79 D80 D81 1 -0.00803 0.00282 -0.00451 -0.02673 -0.01589 D82 D83 D84 D85 D86 1 -0.02322 -0.00598 0.00487 -0.00246 -0.01196 D87 D88 D89 D90 D91 1 -0.00975 0.00947 -0.00170 0.00390 0.03440 D92 D93 D94 D95 D96 1 0.02323 0.02883 0.00584 -0.00533 0.00027 D97 D98 D99 D100 D101 1 -0.00971 -0.02032 -0.02184 0.05531 0.04456 D102 D103 D104 D105 D106 1 0.03906 0.03486 0.02596 -0.04841 -0.06614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06369 -0.13038 0.00377 -0.10319 2 R2 0.00499 0.01074 0.00196 0.00728 3 R3 0.00219 0.01306 -0.00040 0.00733 4 R4 0.00375 0.00649 0.00344 0.00844 5 R5 0.00269 0.01983 -0.00122 0.01035 6 R6 0.28238 0.12460 -0.00082 0.01481 7 R7 0.27491 0.12207 0.02482 0.01558 8 R8 -0.04217 0.00560 0.00098 0.02012 9 R9 -0.04245 0.00027 -0.00472 0.02136 10 R10 -0.01238 0.01707 0.00227 0.02209 11 R11 -0.01239 0.01759 0.00367 0.02632 12 R12 0.00528 -0.00567 0.00072 0.02825 13 R13 0.04268 -0.06547 0.00096 0.03284 14 R14 0.02906 -0.17233 -0.00067 0.03604 15 R15 0.00538 -0.00794 -0.00006 0.03923 16 R16 0.04282 -0.06396 -0.00029 0.04820 17 R17 0.02847 -0.16773 0.00023 0.04955 18 R18 0.01599 -0.00606 -0.00010 0.05045 19 R19 0.01596 -0.00562 0.00009 0.05295 20 R20 0.03965 -0.02522 0.00025 0.05863 21 R21 0.01597 -0.00517 -0.00352 0.06176 22 R22 0.01599 -0.00566 -0.00017 0.06725 23 R23 -0.00169 0.00265 0.00341 0.06950 24 R24 -0.01801 0.06819 -0.00078 0.07569 25 R25 -0.00166 0.00145 0.00050 0.08137 26 R26 -0.10380 0.44266 0.00928 0.08458 27 R27 -0.07476 0.40539 -0.00324 0.08511 28 A1 -0.02256 0.03431 -0.00295 0.08546 29 A2 -0.02152 0.01719 -0.00405 0.09136 30 A3 -0.01045 0.00738 0.00096 0.10377 31 A4 -0.03172 0.03589 0.00271 0.11417 32 A5 -0.02206 0.01854 0.00035 0.12614 33 A6 -0.00888 0.00616 0.00072 0.12941 34 A7 -0.18149 0.17208 0.00022 0.14350 35 A8 -0.15881 0.15238 -0.00008 0.15727 36 A9 0.01055 -0.01888 -0.00064 0.15881 37 A10 0.01632 -0.00727 -0.00003 0.19152 38 A11 0.01987 0.03020 0.00111 0.20769 39 A12 -0.03621 -0.02290 -0.00181 0.24895 40 A13 0.01664 -0.00983 0.00005 0.24996 41 A14 0.01940 0.02831 0.00043 0.27039 42 A15 -0.03612 -0.01844 0.00006 0.30381 43 A16 -0.01860 -0.00906 -0.00057 0.31176 44 A17 0.03943 0.00428 0.00236 0.31571 45 A18 0.12023 -0.09558 -0.00087 0.31779 46 A19 -0.02129 0.00796 0.00087 0.32291 47 A20 -0.01295 0.02552 0.00047 0.32714 48 A21 -0.03806 0.01680 0.00011 0.32719 49 A22 0.01611 -0.01857 0.00206 0.32882 50 A23 0.02151 0.01068 0.00012 0.34047 51 A24 0.10451 -0.08227 0.00009 0.34057 52 A25 -0.02234 0.00610 0.00132 0.34270 53 A26 -0.01642 0.02459 -0.00007 0.34284 54 A27 -0.03731 0.01634 0.00003 0.34285 55 A28 0.00763 -0.00027 0.00011 0.34286 56 A29 0.00600 -0.01001 -0.00036 0.34681 57 A30 -0.02671 0.01516 -0.00004 0.34805 58 A31 -0.00587 -0.00419 0.00005 0.35350 59 A32 0.01147 0.00136 -0.00039 0.36749 60 A33 0.00868 -0.00336 0.00443 0.43997 61 A34 -0.02664 0.01091 0.00126 0.48734 62 A35 0.00574 -0.00676 0.00008 0.87392 63 A36 0.00787 0.00057 0.00148 0.87817 64 A37 0.00870 -0.00505 0.000001000.00000 65 A38 0.01131 0.00387 0.000001000.00000 66 A39 -0.00581 -0.00465 0.000001000.00000 67 A40 -0.00082 0.00195 0.000001000.00000 68 A41 -0.01508 0.01838 0.000001000.00000 69 A42 0.01558 -0.02142 0.000001000.00000 70 A43 -0.01607 0.01765 0.000001000.00000 71 A44 -0.00047 0.00284 0.000001000.00000 72 A45 0.01614 -0.02265 0.000001000.00000 73 A46 -0.02253 -0.01859 0.000001000.00000 74 A47 0.18355 -0.12837 0.000001000.00000 75 A48 -0.01253 -0.01227 0.000001000.00000 76 A49 0.00413 -0.02130 0.000001000.00000 77 A50 0.16865 -0.11310 0.000001000.00000 78 A51 -0.02616 -0.00939 0.000001000.00000 79 A52 -0.01879 -0.02680 0.000001000.00000 80 A53 0.04478 -0.02524 0.000001000.00000 81 A54 0.12164 -0.05117 0.000001000.00000 82 A55 0.00464 -0.03229 0.000001000.00000 83 A56 0.03263 -0.01890 0.000001000.00000 84 A57 0.11192 -0.04135 0.000001000.00000 85 D1 -0.00235 -0.01545 0.000001000.00000 86 D2 0.17623 -0.18714 0.000001000.00000 87 D3 -0.17862 0.17338 0.000001000.00000 88 D4 -0.00004 0.00169 0.000001000.00000 89 D5 -0.11463 0.12958 0.000001000.00000 90 D6 0.08514 -0.08462 0.000001000.00000 91 D7 -0.00272 -0.01038 0.000001000.00000 92 D8 0.00131 -0.01604 0.000001000.00000 93 D9 -0.16506 0.16690 0.000001000.00000 94 D10 -0.16102 0.16124 0.000001000.00000 95 D11 0.14669 -0.12584 0.000001000.00000 96 D12 -0.05450 0.06785 0.000001000.00000 97 D13 0.00261 0.00753 0.000001000.00000 98 D14 -0.00242 0.00974 0.000001000.00000 99 D15 0.16500 -0.15071 0.000001000.00000 100 D16 0.15997 -0.14850 0.000001000.00000 101 D17 0.00196 -0.01189 0.000001000.00000 102 D18 0.02346 -0.02090 0.000001000.00000 103 D19 0.01813 -0.02298 0.000001000.00000 104 D20 -0.01002 0.01924 0.000001000.00000 105 D21 -0.03738 0.02643 0.000001000.00000 106 D22 -0.03265 0.02690 0.000001000.00000 107 D23 0.00460 0.01472 0.000001000.00000 108 D24 0.00162 0.01950 0.000001000.00000 109 D25 -0.00444 -0.01385 0.000001000.00000 110 D26 -0.00109 -0.01631 0.000001000.00000 111 D27 -0.00104 0.02463 0.000001000.00000 112 D28 -0.00068 0.01402 0.000001000.00000 113 D29 -0.00297 0.01249 0.000001000.00000 114 D30 -0.00341 0.03392 0.000001000.00000 115 D31 -0.00305 0.02331 0.000001000.00000 116 D32 -0.00534 0.02178 0.000001000.00000 117 D33 0.15562 -0.08136 0.000001000.00000 118 D34 0.15598 -0.09197 0.000001000.00000 119 D35 0.15369 -0.09350 0.000001000.00000 120 D36 -0.05276 0.06411 0.000001000.00000 121 D37 -0.05414 0.05336 0.000001000.00000 122 D38 0.00018 0.00122 0.000001000.00000 123 D39 -0.00119 -0.00952 0.000001000.00000 124 D40 -0.16268 0.11275 0.000001000.00000 125 D41 -0.16405 0.10200 0.000001000.00000 126 D42 -0.02630 0.00901 0.000001000.00000 127 D43 -0.02862 0.00481 0.000001000.00000 128 D44 -0.02825 -0.00409 0.000001000.00000 129 D45 0.00564 -0.00733 0.000001000.00000 130 D46 0.00333 -0.01153 0.000001000.00000 131 D47 0.00369 -0.02043 0.000001000.00000 132 D48 -0.15349 0.09529 0.000001000.00000 133 D49 -0.15581 0.09109 0.000001000.00000 134 D50 -0.15544 0.08218 0.000001000.00000 135 D51 0.08354 -0.05710 0.000001000.00000 136 D52 0.08204 -0.07483 0.000001000.00000 137 D53 0.00092 0.00665 0.000001000.00000 138 D54 -0.00059 -0.01108 0.000001000.00000 139 D55 0.16453 -0.09237 0.000001000.00000 140 D56 0.16303 -0.11010 0.000001000.00000 141 D57 -0.00036 -0.00338 0.000001000.00000 142 D58 0.00439 0.00153 0.000001000.00000 143 D59 0.00007 0.00767 0.000001000.00000 144 D60 -0.00049 -0.01435 0.000001000.00000 145 D61 0.00427 -0.00944 0.000001000.00000 146 D62 -0.00005 -0.00330 0.000001000.00000 147 D63 -0.00487 -0.00823 0.000001000.00000 148 D64 -0.00012 -0.00332 0.000001000.00000 149 D65 -0.00444 0.00281 0.000001000.00000 150 D66 -0.00053 -0.00739 0.000001000.00000 151 D67 0.00254 0.00806 0.000001000.00000 152 D68 -0.00324 -0.01630 0.000001000.00000 153 D69 -0.00018 -0.00085 0.000001000.00000 154 D70 0.21706 -0.17467 0.000001000.00000 155 D71 0.04079 0.01416 0.000001000.00000 156 D72 -0.21934 0.15825 0.000001000.00000 157 D73 -0.04076 -0.01343 0.000001000.00000 158 D74 0.00007 -0.00096 0.000001000.00000 159 D75 0.04521 0.00864 0.000001000.00000 160 D76 0.04924 0.00298 0.000001000.00000 161 D77 0.00489 -0.00803 0.000001000.00000 162 D78 0.01494 0.00282 0.000001000.00000 163 D79 0.03176 -0.00451 0.000001000.00000 164 D80 -0.00694 -0.02673 0.000001000.00000 165 D81 0.00311 -0.01589 0.000001000.00000 166 D82 0.01993 -0.02322 0.000001000.00000 167 D83 -0.04341 -0.00598 0.000001000.00000 168 D84 -0.03336 0.00487 0.000001000.00000 169 D85 -0.01654 -0.00246 0.000001000.00000 170 D86 -0.02142 -0.01196 0.000001000.00000 171 D87 -0.02645 -0.00975 0.000001000.00000 172 D88 -0.00477 0.00947 0.000001000.00000 173 D89 -0.01476 -0.00170 0.000001000.00000 174 D90 -0.02555 0.00390 0.000001000.00000 175 D91 -0.01423 0.03440 0.000001000.00000 176 D92 -0.02422 0.02323 0.000001000.00000 177 D93 -0.03500 0.02883 0.000001000.00000 178 D94 0.03479 0.00584 0.000001000.00000 179 D95 0.02480 -0.00533 0.000001000.00000 180 D96 0.01401 0.00027 0.000001000.00000 181 D97 -0.00610 -0.00971 0.000001000.00000 182 D98 -0.00573 -0.02032 0.000001000.00000 183 D99 -0.00802 -0.02184 0.000001000.00000 184 D100 -0.04357 0.05531 0.000001000.00000 185 D101 -0.04494 0.04456 0.000001000.00000 186 D102 -0.01086 0.03906 0.000001000.00000 187 D103 -0.01317 0.03486 0.000001000.00000 188 D104 -0.01281 0.02596 0.000001000.00000 189 D105 0.06599 -0.04841 0.000001000.00000 190 D106 0.06448 -0.06614 0.000001000.00000 RFO step: Lambda0=1.375532050D-04 Lambda=-2.03730815D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.01849148 RMS(Int)= 0.00033502 Iteration 2 RMS(Cart)= 0.00040066 RMS(Int)= 0.00019087 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 0.00159 0.00000 0.00843 0.00881 2.67266 R2 2.05302 0.00123 0.00000 0.00315 0.00340 2.05643 R3 2.80149 0.00231 0.00000 0.01087 0.01096 2.81245 R4 2.05956 0.00107 0.00000 0.00222 0.00230 2.06186 R5 2.81113 0.00236 0.00000 0.01005 0.01010 2.82123 R6 3.82004 0.01482 0.00000 0.14042 0.14054 3.96059 R7 3.80210 0.01444 0.00000 0.13692 0.13708 3.93919 R8 2.66290 0.00121 0.00000 0.00980 0.00961 2.67251 R9 2.65815 0.00121 0.00000 0.00999 0.00977 2.66792 R10 2.30501 0.00163 0.00000 0.00369 0.00369 2.30870 R11 2.30481 0.00158 0.00000 0.00368 0.00368 2.30849 R12 2.08503 -0.00001 0.00000 0.00011 0.00011 2.08513 R13 2.81812 0.00111 0.00000 -0.00029 -0.00031 2.81781 R14 2.65000 -0.00182 0.00000 -0.00486 -0.00486 2.64514 R15 2.08746 0.00000 0.00000 -0.00015 -0.00015 2.08732 R16 2.82264 0.00107 0.00000 -0.00044 -0.00053 2.82212 R17 2.65384 -0.00172 0.00000 -0.00467 -0.00466 2.64917 R18 2.12383 0.00083 0.00000 0.00031 0.00031 2.12414 R19 2.12284 0.00101 0.00000 0.00152 0.00152 2.12437 R20 2.86763 0.00234 0.00000 0.00398 0.00385 2.87148 R21 2.12268 0.00099 0.00000 0.00142 0.00142 2.12410 R22 2.12342 0.00084 0.00000 0.00043 0.00043 2.12385 R23 2.07932 0.00017 0.00000 0.00065 0.00065 2.07997 R24 2.62309 0.00317 0.00000 0.00733 0.00734 2.63043 R25 2.07818 0.00020 0.00000 0.00086 0.00086 2.07905 R26 4.01225 0.00722 0.00000 0.03028 0.03014 4.04238 R27 3.88682 0.00799 0.00000 0.04022 0.03999 3.92681 A1 2.24805 -0.00002 0.00000 -0.00524 -0.00571 2.24234 A2 1.87104 0.00010 0.00000 0.00093 0.00070 1.87175 A3 2.11197 -0.00044 0.00000 -0.00166 -0.00110 2.11087 A4 2.26678 -0.00033 0.00000 -0.01106 -0.01182 2.25496 A5 1.86238 0.00002 0.00000 0.00190 0.00180 1.86418 A6 2.08705 -0.00020 0.00000 0.00131 0.00196 2.08902 A7 1.39718 -0.00312 0.00000 -0.04784 -0.04761 1.34957 A8 1.33949 -0.00240 0.00000 -0.03965 -0.03970 1.29979 A9 1.88226 0.00084 0.00000 0.00392 0.00384 1.88610 A10 1.90327 -0.00050 0.00000 -0.00320 -0.00297 1.90030 A11 2.34609 0.00152 0.00000 0.00462 0.00450 2.35059 A12 2.03380 -0.00102 0.00000 -0.00141 -0.00153 2.03228 A13 1.90569 -0.00047 0.00000 -0.00349 -0.00332 1.90237 A14 2.34022 0.00147 0.00000 0.00475 0.00467 2.34489 A15 2.03707 -0.00100 0.00000 -0.00122 -0.00131 2.03576 A16 1.56708 -0.00196 0.00000 -0.02576 -0.02571 1.54137 A17 1.44870 0.00032 0.00000 -0.00262 -0.00247 1.44623 A18 2.11077 0.00213 0.00000 0.01545 0.01519 2.12597 A19 2.03395 -0.00026 0.00000 -0.00220 -0.00250 2.03145 A20 2.05052 0.00033 0.00000 0.00809 0.00833 2.05885 A21 2.09294 -0.00040 0.00000 -0.00060 -0.00062 2.09232 A22 1.49342 -0.00068 0.00000 -0.01161 -0.01162 1.48180 A23 1.49117 -0.00016 0.00000 -0.00691 -0.00677 1.48440 A24 2.15656 0.00150 0.00000 0.00763 0.00743 2.16399 A25 2.02254 -0.00030 0.00000 -0.00166 -0.00186 2.02068 A26 2.05235 0.00018 0.00000 0.00668 0.00679 2.05914 A27 2.09230 -0.00030 0.00000 -0.00022 -0.00018 2.09212 A28 1.91509 0.00024 0.00000 0.00178 0.00177 1.91686 A29 1.88214 0.00004 0.00000 -0.00095 -0.00097 1.88117 A30 1.98656 -0.00041 0.00000 -0.00142 -0.00140 1.98516 A31 1.85553 -0.00032 0.00000 -0.00145 -0.00144 1.85409 A32 1.89527 0.00042 0.00000 0.00486 0.00481 1.90008 A33 1.92483 0.00003 0.00000 -0.00288 -0.00285 1.92198 A34 1.99278 -0.00060 0.00000 -0.00313 -0.00318 1.98961 A35 1.87750 0.00010 0.00000 0.00058 0.00058 1.87808 A36 1.91511 0.00032 0.00000 0.00166 0.00168 1.91679 A37 1.92425 0.00010 0.00000 -0.00247 -0.00242 1.92183 A38 1.89148 0.00045 0.00000 0.00535 0.00533 1.89681 A39 1.85815 -0.00036 0.00000 -0.00201 -0.00202 1.85614 A40 2.09528 0.00022 0.00000 0.00359 0.00359 2.09888 A41 2.07474 -0.00021 0.00000 -0.00327 -0.00333 2.07141 A42 2.10500 -0.00014 0.00000 -0.00151 -0.00149 2.10351 A43 2.06518 -0.00016 0.00000 -0.00137 -0.00142 2.06376 A44 2.09896 0.00020 0.00000 0.00261 0.00262 2.10158 A45 2.10846 -0.00018 0.00000 -0.00242 -0.00241 2.10605 A46 1.91157 -0.00125 0.00000 -0.00968 -0.00983 1.90173 A47 1.21619 0.00414 0.00000 0.05624 0.05648 1.27267 A48 1.93846 -0.00212 0.00000 -0.03377 -0.03422 1.90424 A49 1.87293 -0.00028 0.00000 -0.00055 -0.00045 1.87248 A50 1.26020 0.00367 0.00000 0.05086 0.05117 1.31137 A51 1.97755 -0.00247 0.00000 -0.03730 -0.03773 1.93982 A52 1.87228 -0.00239 0.00000 -0.02934 -0.02953 1.84275 A53 1.69040 -0.00009 0.00000 -0.00524 -0.00541 1.68500 A54 1.58368 0.00315 0.00000 0.02380 0.02401 1.60770 A55 1.82972 -0.00144 0.00000 -0.01938 -0.01944 1.81028 A56 1.71837 -0.00048 0.00000 -0.00847 -0.00864 1.70973 A57 1.61928 0.00273 0.00000 0.01827 0.01837 1.63765 D1 -0.04506 -0.00025 0.00000 -0.00242 -0.00232 -0.04738 D2 -2.78992 0.00123 0.00000 0.01873 0.01846 -2.77147 D3 2.75120 -0.00148 0.00000 -0.02155 -0.02117 2.73003 D4 0.00634 0.00000 0.00000 -0.00040 -0.00039 0.00595 D5 -1.73107 -0.00149 0.00000 -0.03108 -0.03088 -1.76194 D6 1.79738 -0.00022 0.00000 -0.00995 -0.00989 1.78749 D7 -0.01401 -0.00010 0.00000 0.00254 0.00259 -0.01142 D8 3.13546 -0.00027 0.00000 0.00142 0.00148 3.13694 D9 2.81472 -0.00113 0.00000 -0.01570 -0.01568 2.79904 D10 -0.31899 -0.00129 0.00000 -0.01682 -0.01679 -0.33578 D11 1.71030 0.00263 0.00000 0.04217 0.04172 1.75202 D12 -1.87086 0.00103 0.00000 0.01835 0.01808 -1.85278 D13 0.00332 0.00010 0.00000 -0.00185 -0.00191 0.00141 D14 3.12156 0.00013 0.00000 0.00044 0.00028 3.12183 D15 -2.79032 0.00144 0.00000 0.02008 0.02025 -2.77007 D16 0.32792 0.00147 0.00000 0.02237 0.02244 0.35035 D17 -2.20873 0.00017 0.00000 0.00347 0.00325 -2.20549 D18 2.03624 0.00017 0.00000 0.00193 0.00178 2.03802 D19 -0.07240 -0.00001 0.00000 0.00096 0.00075 -0.07165 D20 2.24810 -0.00017 0.00000 -0.00518 -0.00490 2.24320 D21 -2.00263 -0.00037 0.00000 -0.00451 -0.00432 -2.00695 D22 0.14672 -0.00035 0.00000 -0.00732 -0.00708 0.13964 D23 0.01604 0.00017 0.00000 -0.00365 -0.00375 0.01228 D24 -3.13185 0.00032 0.00000 -0.00273 -0.00284 -3.13469 D25 -0.01208 -0.00017 0.00000 0.00340 0.00350 -0.00857 D26 -3.13489 -0.00023 0.00000 0.00146 0.00166 -3.13324 D27 0.54534 -0.00006 0.00000 0.00142 0.00162 0.54697 D28 2.55939 -0.00029 0.00000 0.00011 0.00031 2.55970 D29 -1.58233 -0.00050 0.00000 -0.00521 -0.00496 -1.58729 D30 -0.95994 0.00195 0.00000 0.03148 0.03149 -0.92845 D31 1.05411 0.00171 0.00000 0.03017 0.03018 1.08429 D32 -3.08762 0.00150 0.00000 0.02485 0.02491 -3.06270 D33 2.67120 0.00255 0.00000 0.01784 0.01784 2.68903 D34 -1.59794 0.00232 0.00000 0.01654 0.01653 -1.58141 D35 0.54352 0.00211 0.00000 0.01121 0.01125 0.55478 D36 -1.80547 0.00048 0.00000 0.00586 0.00591 -1.79956 D37 1.20011 -0.00056 0.00000 -0.00410 -0.00407 1.19604 D38 0.07732 -0.00038 0.00000 -0.01183 -0.01177 0.06555 D39 3.08291 -0.00142 0.00000 -0.02179 -0.02175 3.06115 D40 2.72484 -0.00116 0.00000 -0.00090 -0.00090 2.72394 D41 -0.55276 -0.00219 0.00000 -0.01086 -0.01088 -0.56364 D42 1.68110 -0.00029 0.00000 -0.00438 -0.00454 1.67657 D43 -2.46063 -0.00049 0.00000 -0.00920 -0.00931 -2.46994 D44 -0.44601 -0.00069 0.00000 -0.01040 -0.01050 -0.45651 D45 3.12666 -0.00108 0.00000 -0.02060 -0.02067 3.10600 D46 -1.01507 -0.00128 0.00000 -0.02542 -0.02544 -1.04051 D47 0.99955 -0.00149 0.00000 -0.02662 -0.02663 0.97292 D48 -0.52543 -0.00188 0.00000 -0.00892 -0.00895 -0.53438 D49 1.61602 -0.00208 0.00000 -0.01374 -0.01372 1.60230 D50 -2.65254 -0.00229 0.00000 -0.01494 -0.01492 -2.66746 D51 -1.28086 0.00148 0.00000 0.01420 0.01416 -1.26670 D52 1.70617 0.00041 0.00000 0.00545 0.00540 1.71157 D53 -3.09612 0.00122 0.00000 0.01955 0.01956 -3.07656 D54 -0.10908 0.00016 0.00000 0.01080 0.01079 -0.09829 D55 0.56447 0.00217 0.00000 0.01009 0.01011 0.57457 D56 -2.73168 0.00111 0.00000 0.00134 0.00134 -2.73034 D57 -0.01601 -0.00015 0.00000 -0.00117 -0.00117 -0.01718 D58 -2.13179 0.00007 0.00000 0.00213 0.00210 -2.12969 D59 2.12404 0.00019 0.00000 0.00283 0.00280 2.12684 D60 -2.15462 -0.00049 0.00000 -0.00608 -0.00605 -2.16067 D61 2.01279 -0.00027 0.00000 -0.00278 -0.00278 2.01001 D62 -0.01456 -0.00015 0.00000 -0.00208 -0.00208 -0.01665 D63 2.10186 -0.00037 0.00000 -0.00554 -0.00550 2.09635 D64 -0.01392 -0.00014 0.00000 -0.00224 -0.00223 -0.01615 D65 -2.04128 -0.00002 0.00000 -0.00154 -0.00154 -2.04281 D66 -0.01456 -0.00001 0.00000 0.00029 0.00032 -0.01423 D67 -3.00072 0.00103 0.00000 0.00862 0.00864 -2.99207 D68 2.99025 -0.00103 0.00000 -0.00932 -0.00928 2.98097 D69 0.00409 0.00001 0.00000 -0.00099 -0.00096 0.00313 D70 1.36833 0.00429 0.00000 0.06203 0.06206 1.43039 D71 -2.11860 0.00306 0.00000 0.04291 0.04322 -2.07538 D72 -1.42714 -0.00469 0.00000 -0.06717 -0.06705 -1.49419 D73 2.11118 -0.00321 0.00000 -0.04602 -0.04627 2.06491 D74 -0.01376 -0.00014 0.00000 -0.00271 -0.00266 -0.01642 D75 -2.10170 0.00258 0.00000 0.03316 0.03295 -2.06875 D76 1.04777 0.00241 0.00000 0.03204 0.03184 1.07962 D77 -3.09686 -0.00004 0.00000 -0.00435 -0.00425 -3.10111 D78 1.08196 0.00106 0.00000 0.00981 0.00975 1.09171 D79 -1.01697 0.00101 0.00000 0.00737 0.00728 -1.00968 D80 0.99962 -0.00098 0.00000 -0.01035 -0.01036 0.98926 D81 -1.10475 0.00012 0.00000 0.00382 0.00364 -1.10111 D82 3.07951 0.00007 0.00000 0.00138 0.00117 3.08068 D83 -1.03352 -0.00199 0.00000 -0.02985 -0.02922 -1.06274 D84 -3.13789 -0.00089 0.00000 -0.01569 -0.01522 3.13007 D85 1.04636 -0.00094 0.00000 -0.01812 -0.01769 1.02868 D86 2.06065 -0.00163 0.00000 -0.02246 -0.02209 2.03855 D87 -1.10430 -0.00160 0.00000 -0.02017 -0.01991 -1.12420 D88 3.12877 0.00016 0.00000 0.00665 0.00647 3.13524 D89 -1.06472 -0.00081 0.00000 -0.00470 -0.00477 -1.06949 D90 1.04296 -0.00064 0.00000 -0.00247 -0.00256 1.04041 D91 -0.93352 0.00040 0.00000 0.00252 0.00268 -0.93084 D92 1.15617 -0.00057 0.00000 -0.00883 -0.00856 1.14762 D93 -3.01932 -0.00040 0.00000 -0.00660 -0.00634 -3.02567 D94 1.07758 0.00174 0.00000 0.02615 0.02560 1.10318 D95 -3.11591 0.00077 0.00000 0.01480 0.01436 -3.10155 D96 -1.00822 0.00094 0.00000 0.01704 0.01657 -0.99165 D97 1.01617 -0.00100 0.00000 -0.00672 -0.00688 1.00929 D98 3.03022 -0.00123 0.00000 -0.00803 -0.00819 3.02203 D99 -1.11150 -0.00144 0.00000 -0.01335 -0.01346 -1.12497 D100 -1.84194 0.00053 0.00000 0.00686 0.00682 -1.83512 D101 1.16365 -0.00050 0.00000 -0.00311 -0.00316 1.16048 D102 1.18777 0.00097 0.00000 0.00742 0.00741 1.19518 D103 -2.95397 0.00077 0.00000 0.00260 0.00264 -2.95133 D104 -0.93935 0.00057 0.00000 0.00140 0.00145 -0.93790 D105 -1.20530 0.00115 0.00000 0.00911 0.00923 -1.19607 D106 1.78174 0.00008 0.00000 0.00036 0.00047 1.78220 Item Value Threshold Converged? Maximum Force 0.014821 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.129471 0.001800 NO RMS Displacement 0.018602 0.001200 NO Predicted change in Energy=-7.499422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470355 -1.262301 0.192326 2 6 0 1.666627 -1.112276 -1.200244 3 1 0 0.765824 -1.909497 0.710961 4 1 0 1.184381 -1.638773 -2.025299 5 8 0 3.632676 -0.365061 -0.118294 6 6 0 2.707039 -0.781550 0.866482 7 6 0 3.034758 -0.543901 -1.384667 8 8 0 3.708700 -0.238409 -2.356664 9 8 0 3.069019 -0.683920 2.029247 10 6 0 -0.177430 -0.039913 0.797696 11 6 0 0.210626 0.199454 -1.891207 12 1 0 -0.253555 -0.165444 1.891290 13 1 0 -1.250593 -1.821383 0.251214 14 1 0 0.421142 0.278533 -2.972634 15 6 0 -1.212692 -0.731858 -0.022600 16 1 0 -2.214008 -0.303012 0.255260 17 6 0 -0.988948 -0.609168 -1.520541 18 1 0 -1.883409 -0.133261 -2.007254 19 1 0 -0.902786 -1.641125 -1.957325 20 6 0 0.437205 1.119830 0.311368 21 1 0 0.882897 1.845438 1.008744 22 6 0 0.628730 1.249069 -1.061285 23 1 0 1.229971 2.075495 -1.468637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414313 0.000000 3 H 1.088214 2.258254 0.000000 4 H 2.267460 1.091090 2.781295 0.000000 5 O 2.361600 2.365226 3.360326 3.354573 0.000000 6 C 1.488286 2.337347 2.250504 3.378715 1.414231 7 C 2.334601 1.492931 3.377065 2.243446 1.411804 8 O 3.543430 2.504199 4.567645 2.905686 2.243239 9 O 2.502904 3.546801 2.923120 4.571974 2.243058 10 C 2.139136 2.922717 2.095852 3.518549 3.932133 11 C 2.839851 2.077980 3.395172 2.084528 3.895166 12 H 2.657337 3.760475 2.339665 4.424707 4.379620 13 H 2.778417 3.334627 2.070040 3.338406 5.109181 14 H 3.673144 2.574286 4.298273 2.270691 4.344585 15 C 2.743411 3.134013 2.416499 3.252577 4.860173 16 H 3.807720 4.222882 3.415825 4.305143 5.858934 17 C 3.067355 2.721725 3.122447 2.457280 4.835834 18 H 4.166607 3.769946 4.190721 3.417342 5.835160 19 H 3.224330 2.730336 3.158485 2.088274 5.057745 20 C 2.599253 2.962895 3.073188 3.691636 3.549725 21 H 3.266449 3.773848 3.768543 4.629907 3.703756 22 C 2.930334 2.583116 3.624389 3.094787 3.538127 23 H 3.735969 3.228713 4.565768 3.756027 3.681403 6 7 8 9 10 6 C 0.000000 7 C 2.287257 0.000000 8 O 3.418625 1.221598 0.000000 9 O 1.221714 3.416955 4.454648 0.000000 10 C 2.979080 3.915975 5.009131 3.531415 0.000000 11 C 3.846984 2.963930 3.555966 4.931604 2.727285 12 H 3.192951 4.657051 5.809467 3.365613 1.103404 13 H 4.137954 4.761544 5.822493 4.807731 2.150339 14 H 4.592157 3.166864 3.384477 5.740765 3.830808 15 C 4.019605 4.464458 5.469135 4.748202 1.491121 16 H 4.981897 5.504265 6.473391 5.585920 2.123937 17 C 4.403170 4.026529 4.785860 5.392001 2.521277 18 H 5.454434 4.974395 5.604001 6.412730 3.284331 19 H 4.663002 4.127480 4.836619 5.708260 3.268052 20 C 3.012564 3.520201 4.434624 3.623681 1.399747 21 H 3.201374 4.008474 4.863492 3.495455 2.173334 22 C 3.486985 3.017994 3.657432 4.386667 2.401496 23 H 3.974571 3.182066 3.505259 4.819923 3.404702 11 12 13 14 15 11 C 0.000000 12 H 3.828302 0.000000 13 H 3.287691 2.534969 0.000000 14 H 1.104561 4.930527 4.194943 0.000000 15 C 2.526829 2.214440 1.124045 3.520370 0.000000 16 H 3.276987 2.557126 1.798232 4.207317 1.124167 17 C 1.493399 3.518278 2.162646 2.210191 1.519519 18 H 2.123476 4.225649 2.889791 2.532289 2.178768 19 H 2.152159 4.172646 2.243013 2.543369 2.160086 20 C 2.397867 2.150635 3.391609 3.390090 2.502486 21 H 3.401606 2.472662 4.309432 4.303461 3.478162 22 C 1.401882 3.390719 3.831734 2.153668 2.897201 23 H 2.176502 4.302530 4.929173 2.478968 3.992349 16 17 18 19 20 16 H 0.000000 17 C 2.178984 0.000000 18 H 2.292833 1.124027 0.000000 19 H 2.899204 1.123895 1.799380 0.000000 20 C 3.009411 2.894691 3.511623 3.816466 0.000000 21 H 3.843747 3.990761 4.545761 4.913486 1.100673 22 C 3.496199 2.506161 3.019360 3.391409 1.391964 23 H 4.526600 3.483348 3.855106 4.312857 2.170298 21 22 23 21 H 0.000000 22 C 2.169165 0.000000 23 H 2.512131 1.100184 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 -0.251315 0.683081 -0.877257 2 6 0 -0.291913 -0.730510 -0.857414 3 1 0 0.339741 1.334544 -1.517926 4 1 0 0.225323 -1.444341 -1.500368 5 8 0 -2.287372 0.054389 0.140769 6 6 0 -1.504941 1.169437 -0.239389 7 6 0 -1.581326 -1.116373 -0.211374 8 8 0 -2.124941 -2.180752 0.041372 9 8 0 -1.973466 2.271163 0.004061 10 6 0 1.423924 1.346577 0.275673 11 6 0 1.332286 -1.379147 0.264749 12 1 0 1.377829 2.448879 0.258211 13 1 0 2.392592 1.091765 -1.627144 14 1 0 1.240008 -2.479709 0.247335 15 6 0 2.474871 0.713578 -0.571833 16 1 0 3.475471 1.057418 -0.191933 17 6 0 2.415422 -0.804693 -0.587929 18 1 0 3.391646 -1.233528 -0.232225 19 1 0 2.287122 -1.148649 -1.650179 20 6 0 0.962013 0.688406 1.421422 21 1 0 0.510790 1.261052 2.246016 22 6 0 0.922343 -0.702993 1.422348 23 1 0 0.437529 -1.250010 2.244621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2801088 0.8105438 0.6149163 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 419.3756300316 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= 12.918558 Diff= 0.858D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.050778 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -0.943880 Diff=-0.893D+00 RMSDP= 0.244D-02. It= 4 PL= 0.460D-02 DiagD=F ESCF= -1.084127 Diff=-0.140D+00 RMSDP= 0.301D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.043742 Diff= 0.404D-01 RMSDP= 0.136D-03. It= 6 PL= 0.877D-03 DiagD=F ESCF= -1.044177 Diff=-0.435D-03 RMSDP= 0.154D-03. It= 7 PL= 0.146D-03 DiagD=F ESCF= -1.044517 Diff=-0.340D-03 RMSDP= 0.252D-04. It= 8 PL= 0.772D-04 DiagD=F ESCF= -1.044366 Diff= 0.151D-03 RMSDP= 0.185D-04. It= 9 PL= 0.548D-04 DiagD=F ESCF= -1.044372 Diff=-0.564D-05 RMSDP= 0.374D-04. It= 10 PL= 0.120D-04 DiagD=F ESCF= -1.044386 Diff=-0.146D-04 RMSDP= 0.461D-05. It= 11 PL= 0.840D-05 DiagD=F ESCF= -1.044378 Diff= 0.793D-05 RMSDP= 0.347D-05. 3-point extrapolation. It= 12 PL= 0.603D-05 DiagD=F ESCF= -1.044379 Diff=-0.191D-06 RMSDP= 0.841D-05. It= 13 PL= 0.229D-04 DiagD=F ESCF= -1.044379 Diff=-0.981D-07 RMSDP= 0.405D-05. It= 14 PL= 0.662D-05 DiagD=F ESCF= -1.044378 Diff= 0.193D-06 RMSDP= 0.307D-05. It= 15 PL= 0.517D-05 DiagD=F ESCF= -1.044379 Diff=-0.150D-06 RMSDP= 0.895D-05. It= 16 PL= 0.108D-05 DiagD=F ESCF= -1.044379 Diff=-0.736D-06 RMSDP= 0.203D-06. It= 17 PL= 0.562D-06 DiagD=F ESCF= -1.044379 Diff= 0.534D-06 RMSDP= 0.146D-06. It= 18 PL= 0.414D-06 DiagD=F ESCF= -1.044379 Diff=-0.357D-09 RMSDP= 0.245D-06. It= 19 PL= 0.136D-06 DiagD=F ESCF= -1.044379 Diff=-0.589D-09 RMSDP= 0.489D-07. Energy= -0.038380966179 NIter= 20. Dipole moment= 2.553613 -0.078997 -0.606865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182459 -0.001725398 -0.002049457 2 6 -0.000885938 -0.000530226 0.002779086 3 1 0.008826999 -0.016459932 -0.000425825 4 1 0.008651765 -0.016609892 0.000991514 5 8 -0.003990885 -0.001338419 -0.000769211 6 6 0.000017782 0.002033680 -0.003277409 7 6 -0.000873497 0.001354975 0.003328099 8 8 -0.001726334 -0.000686997 0.004021142 9 8 -0.000349075 -0.000301448 -0.004406266 10 6 -0.002015812 0.021395214 -0.003043825 11 6 -0.003274947 0.020138015 0.003724247 12 1 0.002542918 -0.004699069 -0.000595915 13 1 -0.001331288 -0.000032553 0.001069261 14 1 0.001771805 -0.003363420 0.000353531 15 6 0.000736789 -0.001516578 0.001177909 16 1 -0.000345684 0.001138149 -0.000606469 17 6 0.000997623 -0.001135148 -0.001282121 18 1 -0.000704874 0.000826000 0.000798996 19 1 -0.000751825 0.000217775 -0.001548985 20 6 -0.003809540 0.000736477 0.002446338 21 1 0.000064747 -0.000088984 -0.000175028 22 6 -0.003264032 0.000451177 -0.002523864 23 1 -0.000469155 0.000196602 0.000014251 ------------------------------------------------------------------- Cartesian Forces: Max 0.021395214 RMS 0.005112952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010863177 RMS 0.001847781 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.10318 0.00728 0.00733 0.00842 0.01027 Eigenvalues --- 0.01360 0.01483 0.02013 0.02151 0.02228 Eigenvalues --- 0.02640 0.02878 0.03390 0.03573 0.03937 Eigenvalues --- 0.04838 0.05008 0.05054 0.05305 0.05900 Eigenvalues --- 0.06285 0.06551 0.06945 0.07598 0.08139 Eigenvalues --- 0.08485 0.08514 0.08619 0.09044 0.10315 Eigenvalues --- 0.11436 0.12636 0.12801 0.14301 0.15694 Eigenvalues --- 0.15862 0.19125 0.20757 0.24891 0.24997 Eigenvalues --- 0.27145 0.30396 0.31232 0.31650 0.31900 Eigenvalues --- 0.32302 0.32718 0.32721 0.33028 0.34047 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34297 Eigenvalues --- 0.34807 0.34990 0.35377 0.36770 0.44039 Eigenvalues --- 0.48787 0.87392 0.879341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12604 0.00907 0.01597 0.00504 0.02264 R6 R7 R8 R9 R10 1 0.12337 0.12078 0.00864 0.00332 0.01834 R11 R12 R13 R14 R15 1 0.01885 -0.00553 -0.06535 -0.17181 -0.00778 R16 R17 R18 R19 R20 1 -0.06377 -0.16720 -0.00595 -0.00559 -0.02530 R21 R22 R23 R24 R25 1 -0.00514 -0.00555 0.00278 0.06870 0.00157 R26 R27 A1 A2 A3 1 0.44356 0.40613 0.03866 0.01713 0.00690 A4 A5 A6 A7 A8 1 0.04006 0.01869 0.00586 0.16981 0.15086 A9 A10 A11 A12 A13 1 -0.01780 -0.00781 0.03026 -0.02243 -0.01041 A14 A15 A16 A17 A18 1 0.02836 -0.01790 -0.01023 0.00313 -0.09248 A19 A20 A21 A22 A23 1 0.00680 0.02468 0.01715 -0.01968 0.00957 A24 A25 A26 A27 A28 1 -0.07926 0.00493 0.02402 0.01661 -0.00039 A29 A30 A31 A32 A33 1 -0.01011 0.01556 -0.00424 0.00132 -0.00354 A34 A35 A36 A37 A38 1 0.01129 -0.00692 0.00053 -0.00526 0.00386 A39 A40 A41 A42 A43 1 -0.00469 0.00180 0.01861 -0.02154 0.01773 A44 A45 A46 A47 A48 1 0.00275 -0.02272 -0.01787 -0.13143 -0.01152 A49 A50 A51 A52 A53 1 -0.02114 -0.11622 -0.00845 -0.02523 -0.02369 A54 A55 A56 A57 D1 1 -0.05344 -0.03115 -0.01723 -0.04312 -0.01615 D2 D3 D4 D5 D6 1 -0.18690 0.17254 0.00178 0.12773 -0.08665 D7 D8 D9 D10 D11 1 -0.01061 -0.01631 0.16871 0.16300 -0.12293 D12 D13 D14 D15 D16 1 0.07048 0.00762 0.01022 -0.15311 -0.15052 D17 D18 D19 D20 D21 1 -0.01244 -0.02061 -0.02238 0.01851 0.02492 D22 D23 D24 D25 D26 1 0.02636 0.01511 0.01986 -0.01418 -0.01688 D27 D28 D29 D30 D31 1 0.02209 0.01130 0.00971 0.03323 0.02243 D32 D33 D34 D35 D36 1 0.02085 -0.08084 -0.09163 -0.09322 0.06423 D37 D38 D39 D40 D41 1 0.05371 0.00128 -0.00925 0.11230 0.10177 D42 D43 D44 D45 D46 1 0.01167 0.00734 -0.00173 -0.00638 -0.01071 D47 D48 D49 D50 D51 1 -0.01978 0.09497 0.09065 0.08157 -0.05804 D52 D53 D54 D55 D56 1 -0.07554 0.00610 -0.01140 -0.09206 -0.10956 D57 D58 D59 D60 D61 1 -0.00343 0.00159 0.00793 -0.01465 -0.00963 D62 D63 D64 D65 D66 1 -0.00329 -0.00832 -0.00331 0.00304 -0.00751 D67 D68 D69 D70 D71 1 0.00754 -0.01604 -0.00099 -0.17584 0.01284 D72 D73 D74 D75 D76 1 0.15884 -0.01191 -0.00086 0.00720 0.00150 D77 D78 D79 D80 D81 1 -0.00815 0.00103 -0.00546 -0.02509 -0.01590 D82 D83 D84 D85 D86 1 -0.02240 -0.00412 0.00507 -0.00143 -0.01126 D87 D88 D89 D90 D91 1 -0.00866 0.01019 0.00011 0.00555 0.03237 D92 D93 D94 D95 D96 1 0.02228 0.02772 0.00472 -0.00537 0.00007 D97 D98 D99 D100 D101 1 -0.00753 -0.01833 -0.01992 0.05560 0.04507 D102 D103 D104 D105 D106 1 0.03771 0.03339 0.02431 -0.04915 -0.06665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06560 -0.12604 0.00203 -0.10318 2 R2 0.00736 0.00907 0.00194 0.00728 3 R3 0.00337 0.01597 0.00042 0.00733 4 R4 0.00556 0.00504 0.00391 0.00842 5 R5 0.00354 0.02264 -0.00154 0.01027 6 R6 0.26397 0.12337 0.02026 0.01360 7 R7 0.25780 0.12078 -0.00021 0.01483 8 R8 -0.03869 0.00864 0.00055 0.02013 9 R9 -0.03889 0.00332 -0.00272 0.02151 10 R10 -0.01127 0.01834 0.00084 0.02228 11 R11 -0.01127 0.01885 0.00197 0.02640 12 R12 0.00559 -0.00553 0.00033 0.02878 13 R13 0.04123 -0.06535 0.00028 0.03390 14 R14 0.03164 -0.17181 0.00056 0.03573 15 R15 0.00562 -0.00778 -0.00009 0.03937 16 R16 0.04107 -0.06377 -0.00025 0.04838 17 R17 0.03088 -0.16720 0.00075 0.05008 18 R18 0.01427 -0.00595 0.00023 0.05054 19 R19 0.01426 -0.00559 -0.00037 0.05305 20 R20 0.03625 -0.02530 0.00004 0.05900 21 R21 0.01428 -0.00514 -0.00236 0.06285 22 R22 0.01428 -0.00555 0.00003 0.06551 23 R23 -0.00189 0.00278 0.00229 0.06945 24 R24 -0.01925 0.06870 -0.00034 0.07598 25 R25 -0.00184 0.00157 -0.00019 0.08139 26 R26 -0.12603 0.44356 0.00134 0.08485 27 R27 -0.09650 0.40613 0.00080 0.08514 28 A1 -0.02883 0.03866 0.00571 0.08619 29 A2 -0.02104 0.01713 0.00393 0.09044 30 A3 -0.00993 0.00690 0.00059 0.10315 31 A4 -0.03943 0.04006 0.00167 0.11436 32 A5 -0.02118 0.01869 -0.00003 0.12636 33 A6 -0.00781 0.00586 0.00043 0.12801 34 A7 -0.18179 0.16981 -0.00016 0.14301 35 A8 -0.16072 0.15086 -0.00003 0.15694 36 A9 0.01064 -0.01780 -0.00037 0.15862 37 A10 0.01568 -0.00781 0.00000 0.19125 38 A11 0.01747 0.03026 0.00107 0.20757 39 A12 -0.03317 -0.02243 -0.00156 0.24891 40 A13 0.01586 -0.01041 0.00006 0.24997 41 A14 0.01721 0.02836 -0.00255 0.27145 42 A15 -0.03314 -0.01790 0.00008 0.30396 43 A16 -0.01459 -0.01023 0.00033 0.31232 44 A17 0.03981 0.00313 0.00067 0.31650 45 A18 0.11635 -0.09248 0.00013 0.31900 46 A19 -0.01982 0.00680 -0.00042 0.32302 47 A20 -0.01126 0.02468 -0.00031 0.32718 48 A21 -0.03968 0.01715 -0.00040 0.32721 49 A22 0.01862 -0.01968 -0.00184 0.33028 50 A23 0.02250 0.00957 0.00007 0.34047 51 A24 0.10103 -0.07926 0.00004 0.34057 52 A25 -0.02065 0.00493 0.00011 0.34284 53 A26 -0.01513 0.02402 0.00000 0.34285 54 A27 -0.03862 0.01661 0.00009 0.34286 55 A28 0.00671 -0.00039 -0.00046 0.34297 56 A29 0.00583 -0.01011 -0.00074 0.34807 57 A30 -0.02568 0.01556 -0.00841 0.34990 58 A31 -0.00457 -0.00424 -0.00041 0.35377 59 A32 0.01109 0.00132 -0.00270 0.36770 60 A33 0.00787 -0.00354 -0.00006 0.44039 61 A34 -0.02590 0.01129 -0.00173 0.48787 62 A35 0.00574 -0.00692 -0.00010 0.87392 63 A36 0.00699 0.00053 -0.00612 0.87934 64 A37 0.00795 -0.00526 0.000001000.00000 65 A38 0.01108 0.00386 0.000001000.00000 66 A39 -0.00463 -0.00469 0.000001000.00000 67 A40 -0.00103 0.00180 0.000001000.00000 68 A41 -0.01552 0.01861 0.000001000.00000 69 A42 0.01677 -0.02154 0.000001000.00000 70 A43 -0.01627 0.01773 0.000001000.00000 71 A44 -0.00069 0.00275 0.000001000.00000 72 A45 0.01724 -0.02272 0.000001000.00000 73 A46 -0.02079 -0.01787 0.000001000.00000 74 A47 0.18530 -0.13143 0.000001000.00000 75 A48 -0.01194 -0.01152 0.000001000.00000 76 A49 0.00533 -0.02114 0.000001000.00000 77 A50 0.17092 -0.11622 0.000001000.00000 78 A51 -0.02505 -0.00845 0.000001000.00000 79 A52 -0.01607 -0.02523 0.000001000.00000 80 A53 0.04454 -0.02369 0.000001000.00000 81 A54 0.11919 -0.05344 0.000001000.00000 82 A55 0.00682 -0.03115 0.000001000.00000 83 A56 0.03277 -0.01723 0.000001000.00000 84 A57 0.10888 -0.04312 0.000001000.00000 85 D1 -0.00035 -0.01615 0.000001000.00000 86 D2 0.18111 -0.18690 0.000001000.00000 87 D3 -0.18166 0.17254 0.000001000.00000 88 D4 -0.00019 0.00178 0.000001000.00000 89 D5 -0.11682 0.12773 0.000001000.00000 90 D6 0.08894 -0.08665 0.000001000.00000 91 D7 -0.00233 -0.01061 0.000001000.00000 92 D8 0.00192 -0.01631 0.000001000.00000 93 D9 -0.17168 0.16871 0.000001000.00000 94 D10 -0.16743 0.16300 0.000001000.00000 95 D11 0.14506 -0.12293 0.000001000.00000 96 D12 -0.06023 0.07048 0.000001000.00000 97 D13 0.00249 0.00762 0.000001000.00000 98 D14 -0.00276 0.01022 0.000001000.00000 99 D15 0.17196 -0.15311 0.000001000.00000 100 D16 0.16671 -0.15052 0.000001000.00000 101 D17 0.00210 -0.01244 0.000001000.00000 102 D18 0.02373 -0.02061 0.000001000.00000 103 D19 0.01932 -0.02238 0.000001000.00000 104 D20 -0.01010 0.01851 0.000001000.00000 105 D21 -0.03688 0.02492 0.000001000.00000 106 D22 -0.03461 0.02636 0.000001000.00000 107 D23 0.00409 0.01511 0.000001000.00000 108 D24 0.00090 0.01986 0.000001000.00000 109 D25 -0.00404 -0.01418 0.000001000.00000 110 D26 -0.00041 -0.01688 0.000001000.00000 111 D27 0.00138 0.02209 0.000001000.00000 112 D28 0.00269 0.01130 0.000001000.00000 113 D29 0.00003 0.00971 0.000001000.00000 114 D30 -0.00589 0.03323 0.000001000.00000 115 D31 -0.00458 0.02243 0.000001000.00000 116 D32 -0.00724 0.02085 0.000001000.00000 117 D33 0.15323 -0.08084 0.000001000.00000 118 D34 0.15454 -0.09163 0.000001000.00000 119 D35 0.15188 -0.09322 0.000001000.00000 120 D36 -0.05838 0.06423 0.000001000.00000 121 D37 -0.05526 0.05371 0.000001000.00000 122 D38 -0.00138 0.00128 0.000001000.00000 123 D39 0.00173 -0.00925 0.000001000.00000 124 D40 -0.16539 0.11230 0.000001000.00000 125 D41 -0.16228 0.10177 0.000001000.00000 126 D42 -0.02897 0.01167 0.000001000.00000 127 D43 -0.03169 0.00734 0.000001000.00000 128 D44 -0.03037 -0.00173 0.000001000.00000 129 D45 0.00640 -0.00638 0.000001000.00000 130 D46 0.00368 -0.01071 0.000001000.00000 131 D47 0.00500 -0.01978 0.000001000.00000 132 D48 -0.15219 0.09497 0.000001000.00000 133 D49 -0.15490 0.09065 0.000001000.00000 134 D50 -0.15358 0.08157 0.000001000.00000 135 D51 0.08417 -0.05804 0.000001000.00000 136 D52 0.08768 -0.07554 0.000001000.00000 137 D53 -0.00129 0.00610 0.000001000.00000 138 D54 0.00222 -0.01140 0.000001000.00000 139 D55 0.16246 -0.09206 0.000001000.00000 140 D56 0.16597 -0.10956 0.000001000.00000 141 D57 0.00012 -0.00343 0.000001000.00000 142 D58 0.00480 0.00159 0.000001000.00000 143 D59 -0.00041 0.00793 0.000001000.00000 144 D60 0.00092 -0.01465 0.000001000.00000 145 D61 0.00560 -0.00963 0.000001000.00000 146 D62 0.00039 -0.00329 0.000001000.00000 147 D63 -0.00436 -0.00832 0.000001000.00000 148 D64 0.00033 -0.00331 0.000001000.00000 149 D65 -0.00489 0.00304 0.000001000.00000 150 D66 0.00006 -0.00751 0.000001000.00000 151 D67 -0.00170 0.00754 0.000001000.00000 152 D68 0.00163 -0.01604 0.000001000.00000 153 D69 -0.00013 -0.00099 0.000001000.00000 154 D70 0.21877 -0.17584 0.000001000.00000 155 D71 0.03746 0.01284 0.000001000.00000 156 D72 -0.21855 0.15884 0.000001000.00000 157 D73 -0.03709 -0.01191 0.000001000.00000 158 D74 0.00057 -0.00086 0.000001000.00000 159 D75 0.04040 0.00720 0.000001000.00000 160 D76 0.04465 0.00150 0.000001000.00000 161 D77 0.00441 -0.00815 0.000001000.00000 162 D78 0.01323 0.00103 0.000001000.00000 163 D79 0.03008 -0.00546 0.000001000.00000 164 D80 -0.00512 -0.02509 0.000001000.00000 165 D81 0.00370 -0.01590 0.000001000.00000 166 D82 0.02055 -0.02240 0.000001000.00000 167 D83 -0.03914 -0.00412 0.000001000.00000 168 D84 -0.03032 0.00507 0.000001000.00000 169 D85 -0.01347 -0.00143 0.000001000.00000 170 D86 -0.01686 -0.01126 0.000001000.00000 171 D87 -0.02212 -0.00866 0.000001000.00000 172 D88 -0.00568 0.01019 0.000001000.00000 173 D89 -0.01407 0.00011 0.000001000.00000 174 D90 -0.02616 0.00555 0.000001000.00000 175 D91 -0.01527 0.03237 0.000001000.00000 176 D92 -0.02367 0.02228 0.000001000.00000 177 D93 -0.03576 0.02772 0.000001000.00000 178 D94 0.03014 0.00472 0.000001000.00000 179 D95 0.02175 -0.00537 0.000001000.00000 180 D96 0.00966 0.00007 0.000001000.00000 181 D97 -0.00510 -0.00753 0.000001000.00000 182 D98 -0.00378 -0.01833 0.000001000.00000 183 D99 -0.00645 -0.01992 0.000001000.00000 184 D100 -0.04874 0.05560 0.000001000.00000 185 D101 -0.04563 0.04507 0.000001000.00000 186 D102 -0.01330 0.03771 0.000001000.00000 187 D103 -0.01602 0.03339 0.000001000.00000 188 D104 -0.01470 0.02431 0.000001000.00000 189 D105 0.06604 -0.04915 0.000001000.00000 190 D106 0.06955 -0.06665 0.000001000.00000 RFO step: Lambda0=3.974227857D-05 Lambda=-1.60352019D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.01996254 RMS(Int)= 0.00034252 Iteration 2 RMS(Cart)= 0.00039218 RMS(Int)= 0.00019721 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67266 -0.00559 0.00000 -0.01790 -0.01756 2.65510 R2 2.05643 0.00042 0.00000 0.00056 0.00077 2.05720 R3 2.81245 -0.00374 0.00000 -0.01137 -0.01129 2.80117 R4 2.06186 0.00037 0.00000 -0.00025 -0.00021 2.06165 R5 2.82123 -0.00360 0.00000 -0.01166 -0.01161 2.80962 R6 3.96059 0.01086 0.00000 0.13592 0.13592 4.09651 R7 3.93919 0.01065 0.00000 0.13350 0.13359 4.07278 R8 2.67251 -0.00534 0.00000 -0.01465 -0.01482 2.65769 R9 2.66792 -0.00539 0.00000 -0.01464 -0.01483 2.65309 R10 2.30870 -0.00432 0.00000 -0.00488 -0.00488 2.30382 R11 2.30849 -0.00432 0.00000 -0.00484 -0.00484 2.30364 R12 2.08513 -0.00023 0.00000 -0.00086 -0.00086 2.08427 R13 2.81781 0.00014 0.00000 -0.00232 -0.00234 2.81547 R14 2.64514 -0.00204 0.00000 -0.00770 -0.00772 2.63742 R15 2.08732 -0.00025 0.00000 -0.00118 -0.00118 2.08614 R16 2.82212 0.00000 0.00000 -0.00279 -0.00285 2.81926 R17 2.64917 -0.00210 0.00000 -0.00806 -0.00805 2.64112 R18 2.12414 0.00034 0.00000 -0.00057 -0.00057 2.12356 R19 2.12437 0.00059 0.00000 0.00106 0.00106 2.12542 R20 2.87148 0.00035 0.00000 0.00053 0.00042 2.87190 R21 2.12410 0.00056 0.00000 0.00091 0.00091 2.12501 R22 2.12385 0.00034 0.00000 -0.00046 -0.00046 2.12340 R23 2.07997 -0.00014 0.00000 -0.00040 -0.00040 2.07957 R24 2.63043 -0.00013 0.00000 0.00236 0.00234 2.63277 R25 2.07905 -0.00011 0.00000 -0.00018 -0.00018 2.07887 R26 4.04238 0.00458 0.00000 0.02731 0.02726 4.06964 R27 3.92681 0.00535 0.00000 0.03857 0.03845 3.96526 A1 2.24234 0.00006 0.00000 -0.00561 -0.00619 2.23616 A2 1.87175 -0.00042 0.00000 -0.00173 -0.00194 1.86981 A3 2.11087 -0.00006 0.00000 0.00100 0.00164 2.11251 A4 2.25496 -0.00024 0.00000 -0.01117 -0.01198 2.24298 A5 1.86418 -0.00047 0.00000 -0.00088 -0.00096 1.86321 A6 2.08902 0.00017 0.00000 0.00418 0.00488 2.09390 A7 1.34957 -0.00253 0.00000 -0.04622 -0.04606 1.30351 A8 1.29979 -0.00198 0.00000 -0.03840 -0.03847 1.26132 A9 1.88610 -0.00092 0.00000 -0.00508 -0.00516 1.88094 A10 1.90030 0.00091 0.00000 0.00409 0.00430 1.90460 A11 2.35059 0.00061 0.00000 0.00191 0.00180 2.35239 A12 2.03228 -0.00152 0.00000 -0.00600 -0.00610 2.02618 A13 1.90237 0.00089 0.00000 0.00367 0.00382 1.90619 A14 2.34489 0.00066 0.00000 0.00241 0.00234 2.34723 A15 2.03576 -0.00155 0.00000 -0.00604 -0.00612 2.02964 A16 1.54137 -0.00134 0.00000 -0.02592 -0.02588 1.51549 A17 1.44623 -0.00009 0.00000 -0.00501 -0.00486 1.44137 A18 2.12597 0.00123 0.00000 0.01017 0.00994 2.13591 A19 2.03145 -0.00034 0.00000 -0.00182 -0.00220 2.02925 A20 2.05885 0.00019 0.00000 0.00880 0.00897 2.06781 A21 2.09232 0.00016 0.00000 0.00199 0.00199 2.09431 A22 1.48180 -0.00036 0.00000 -0.01265 -0.01267 1.46913 A23 1.48440 -0.00049 0.00000 -0.00899 -0.00886 1.47554 A24 2.16399 0.00072 0.00000 0.00236 0.00221 2.16621 A25 2.02068 -0.00032 0.00000 -0.00063 -0.00091 2.01977 A26 2.05914 0.00004 0.00000 0.00727 0.00734 2.06648 A27 2.09212 0.00027 0.00000 0.00240 0.00243 2.09455 A28 1.91686 0.00025 0.00000 0.00155 0.00154 1.91840 A29 1.88117 0.00013 0.00000 -0.00073 -0.00075 1.88043 A30 1.98516 -0.00063 0.00000 -0.00196 -0.00194 1.98322 A31 1.85409 -0.00021 0.00000 -0.00026 -0.00025 1.85384 A32 1.90008 0.00030 0.00000 0.00431 0.00428 1.90436 A33 1.92198 0.00019 0.00000 -0.00287 -0.00285 1.91913 A34 1.98961 -0.00074 0.00000 -0.00326 -0.00329 1.98632 A35 1.87808 0.00018 0.00000 0.00081 0.00081 1.87889 A36 1.91679 0.00028 0.00000 0.00105 0.00106 1.91785 A37 1.92183 0.00023 0.00000 -0.00244 -0.00241 1.91942 A38 1.89681 0.00032 0.00000 0.00469 0.00468 1.90148 A39 1.85614 -0.00024 0.00000 -0.00077 -0.00077 1.85536 A40 2.09888 0.00025 0.00000 0.00368 0.00368 2.10255 A41 2.07141 -0.00027 0.00000 -0.00312 -0.00316 2.06825 A42 2.10351 -0.00011 0.00000 -0.00194 -0.00193 2.10158 A43 2.06376 -0.00017 0.00000 -0.00112 -0.00113 2.06263 A44 2.10158 0.00020 0.00000 0.00258 0.00258 2.10416 A45 2.10605 -0.00016 0.00000 -0.00272 -0.00273 2.10332 A46 1.90173 -0.00044 0.00000 -0.00652 -0.00668 1.89505 A47 1.27267 0.00339 0.00000 0.05587 0.05613 1.32880 A48 1.90424 -0.00195 0.00000 -0.03657 -0.03704 1.86720 A49 1.87248 0.00029 0.00000 0.00196 0.00204 1.87452 A50 1.31137 0.00299 0.00000 0.05049 0.05081 1.36218 A51 1.93982 -0.00222 0.00000 -0.03981 -0.04025 1.89957 A52 1.84275 -0.00172 0.00000 -0.03043 -0.03060 1.81215 A53 1.68500 -0.00038 0.00000 -0.00837 -0.00855 1.67645 A54 1.60770 0.00209 0.00000 0.01980 0.02001 1.62770 A55 1.81028 -0.00097 0.00000 -0.02074 -0.02080 1.78949 A56 1.70973 -0.00071 0.00000 -0.01182 -0.01198 1.69775 A57 1.63765 0.00172 0.00000 0.01406 0.01418 1.65183 D1 -0.04738 -0.00012 0.00000 -0.00117 -0.00106 -0.04844 D2 -2.77147 0.00128 0.00000 0.01798 0.01769 -2.75378 D3 2.73003 -0.00142 0.00000 -0.01978 -0.01938 2.71065 D4 0.00595 -0.00002 0.00000 -0.00064 -0.00063 0.00532 D5 -1.76194 -0.00196 0.00000 -0.03441 -0.03420 -1.79615 D6 1.78749 -0.00044 0.00000 -0.01282 -0.01270 1.77479 D7 -0.01142 0.00002 0.00000 0.00371 0.00379 -0.00763 D8 3.13694 -0.00004 0.00000 0.00393 0.00404 3.14099 D9 2.79904 -0.00113 0.00000 -0.01481 -0.01485 2.78419 D10 -0.33578 -0.00118 0.00000 -0.01460 -0.01460 -0.35038 D11 1.75202 0.00274 0.00000 0.04330 0.04287 1.79489 D12 -1.85278 0.00104 0.00000 0.02042 0.02010 -1.83268 D13 0.00141 0.00000 0.00000 -0.00268 -0.00278 -0.00137 D14 3.12183 0.00000 0.00000 -0.00035 -0.00057 3.12127 D15 -2.77007 0.00134 0.00000 0.01852 0.01871 -2.75136 D16 0.35035 0.00134 0.00000 0.02085 0.02093 0.37128 D17 -2.20549 0.00008 0.00000 0.00374 0.00347 -2.20202 D18 2.03802 0.00020 0.00000 0.00108 0.00090 2.03892 D19 -0.07165 -0.00021 0.00000 -0.00034 -0.00057 -0.07221 D20 2.24320 -0.00009 0.00000 -0.00485 -0.00453 2.23867 D21 -2.00695 -0.00030 0.00000 -0.00241 -0.00221 -2.00916 D22 0.13964 -0.00009 0.00000 -0.00533 -0.00505 0.13459 D23 0.01228 -0.00002 0.00000 -0.00542 -0.00555 0.00673 D24 -3.13469 0.00003 0.00000 -0.00557 -0.00572 -3.14041 D25 -0.00857 0.00001 0.00000 0.00504 0.00518 -0.00340 D26 -3.13324 -0.00001 0.00000 0.00309 0.00332 -3.12991 D27 0.54697 0.00014 0.00000 0.00241 0.00258 0.54955 D28 2.55970 0.00009 0.00000 0.00251 0.00268 2.56238 D29 -1.58729 0.00000 0.00000 -0.00296 -0.00276 -1.59005 D30 -0.92845 0.00164 0.00000 0.03393 0.03394 -0.89451 D31 1.08429 0.00159 0.00000 0.03404 0.03404 1.11833 D32 -3.06270 0.00151 0.00000 0.02856 0.02859 -3.03411 D33 2.68903 0.00156 0.00000 0.01177 0.01177 2.70080 D34 -1.58141 0.00151 0.00000 0.01187 0.01187 -1.56955 D35 0.55478 0.00143 0.00000 0.00639 0.00643 0.56120 D36 -1.79956 0.00025 0.00000 0.00622 0.00629 -1.79327 D37 1.19604 -0.00070 0.00000 -0.00455 -0.00450 1.19154 D38 0.06555 -0.00054 0.00000 -0.01518 -0.01516 0.05039 D39 3.06115 -0.00150 0.00000 -0.02594 -0.02595 3.03520 D40 2.72394 -0.00061 0.00000 0.00446 0.00446 2.72840 D41 -0.56364 -0.00156 0.00000 -0.00630 -0.00633 -0.56997 D42 1.67657 -0.00063 0.00000 -0.00662 -0.00673 1.66983 D43 -2.46994 -0.00069 0.00000 -0.01130 -0.01138 -2.48132 D44 -0.45651 -0.00073 0.00000 -0.01122 -0.01130 -0.46781 D45 3.10600 -0.00122 0.00000 -0.02521 -0.02525 3.08075 D46 -1.04051 -0.00128 0.00000 -0.02989 -0.02990 -1.07040 D47 0.97292 -0.00132 0.00000 -0.02981 -0.02981 0.94311 D48 -0.53438 -0.00126 0.00000 -0.00436 -0.00439 -0.53877 D49 1.60230 -0.00132 0.00000 -0.00904 -0.00904 1.59326 D50 -2.66746 -0.00136 0.00000 -0.00896 -0.00895 -2.67641 D51 -1.26670 0.00142 0.00000 0.01408 0.01401 -1.25269 D52 1.71157 0.00049 0.00000 0.00519 0.00511 1.71668 D53 -3.07656 0.00138 0.00000 0.02412 0.02415 -3.05241 D54 -0.09829 0.00044 0.00000 0.01523 0.01525 -0.08304 D55 0.57457 0.00151 0.00000 0.00507 0.00509 0.57966 D56 -2.73034 0.00058 0.00000 -0.00382 -0.00381 -2.73415 D57 -0.01718 -0.00010 0.00000 -0.00089 -0.00089 -0.01807 D58 -2.12969 0.00001 0.00000 0.00214 0.00211 -2.12758 D59 2.12684 -0.00001 0.00000 0.00173 0.00171 2.12855 D60 -2.16067 -0.00021 0.00000 -0.00474 -0.00472 -2.16539 D61 2.01001 -0.00010 0.00000 -0.00171 -0.00172 2.00829 D62 -0.01665 -0.00012 0.00000 -0.00212 -0.00212 -0.01877 D63 2.09635 -0.00023 0.00000 -0.00530 -0.00527 2.09108 D64 -0.01615 -0.00012 0.00000 -0.00227 -0.00227 -0.01842 D65 -2.04281 -0.00014 0.00000 -0.00268 -0.00267 -2.04548 D66 -0.01423 0.00003 0.00000 0.00068 0.00070 -0.01353 D67 -2.99207 0.00093 0.00000 0.00908 0.00908 -2.98299 D68 2.98097 -0.00089 0.00000 -0.00963 -0.00959 2.97137 D69 0.00313 0.00001 0.00000 -0.00123 -0.00121 0.00192 D70 1.43039 0.00398 0.00000 0.06398 0.06400 1.49439 D71 -2.07538 0.00267 0.00000 0.04537 0.04568 -2.02970 D72 -1.49419 -0.00420 0.00000 -0.06753 -0.06741 -1.56160 D73 2.06491 -0.00280 0.00000 -0.04839 -0.04866 2.01625 D74 -0.01642 -0.00011 0.00000 -0.00238 -0.00235 -0.01877 D75 -2.06875 0.00182 0.00000 0.03194 0.03167 -2.03708 D76 1.07962 0.00177 0.00000 0.03215 0.03192 1.11153 D77 -3.10111 0.00010 0.00000 -0.00368 -0.00352 -3.10463 D78 1.09171 0.00112 0.00000 0.01040 0.01034 1.10205 D79 -1.00968 0.00067 0.00000 0.00625 0.00623 -1.00345 D80 0.98926 -0.00071 0.00000 -0.00988 -0.00991 0.97935 D81 -1.10111 0.00031 0.00000 0.00421 0.00395 -1.09716 D82 3.08068 -0.00013 0.00000 0.00005 -0.00016 3.08052 D83 -1.06274 -0.00175 0.00000 -0.02988 -0.02925 -1.09200 D84 3.13007 -0.00073 0.00000 -0.01580 -0.01539 3.11468 D85 1.02868 -0.00117 0.00000 -0.01995 -0.01950 1.00918 D86 2.03855 -0.00111 0.00000 -0.02206 -0.02163 2.01693 D87 -1.12420 -0.00111 0.00000 -0.01973 -0.01941 -1.14362 D88 3.13524 -0.00002 0.00000 0.00550 0.00527 3.14051 D89 -1.06949 -0.00090 0.00000 -0.00553 -0.00559 -1.07509 D90 1.04041 -0.00040 0.00000 -0.00213 -0.00227 1.03814 D91 -0.93084 0.00026 0.00000 0.00314 0.00331 -0.92754 D92 1.14762 -0.00062 0.00000 -0.00789 -0.00756 1.14006 D93 -3.02567 -0.00012 0.00000 -0.00449 -0.00423 -3.02990 D94 1.10318 0.00157 0.00000 0.02689 0.02634 1.12952 D95 -3.10155 0.00068 0.00000 0.01586 0.01547 -3.08608 D96 -0.99165 0.00119 0.00000 0.01926 0.01880 -0.97285 D97 1.00929 -0.00068 0.00000 -0.00675 -0.00688 1.00241 D98 3.02203 -0.00073 0.00000 -0.00665 -0.00678 3.01524 D99 -1.12497 -0.00082 0.00000 -0.01213 -0.01223 -1.13719 D100 -1.83512 0.00020 0.00000 0.00663 0.00661 -1.82852 D101 1.16048 -0.00075 0.00000 -0.00414 -0.00418 1.15630 D102 1.19518 0.00040 0.00000 0.00560 0.00560 1.20078 D103 -2.95133 0.00034 0.00000 0.00092 0.00095 -2.95037 D104 -0.93790 0.00030 0.00000 0.00100 0.00104 -0.93686 D105 -1.19607 0.00126 0.00000 0.01000 0.01010 -1.18597 D106 1.78220 0.00033 0.00000 0.00111 0.00120 1.78340 Item Value Threshold Converged? Maximum Force 0.010863 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.120689 0.001800 NO RMS Displacement 0.020120 0.001200 NO Predicted change in Energy=-5.989522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469417 -1.292778 0.187542 2 6 0 1.663618 -1.140994 -1.195688 3 1 0 0.792004 -1.973363 0.700393 4 1 0 1.205231 -1.701687 -2.011619 5 8 0 3.595831 -0.329919 -0.116613 6 6 0 2.685455 -0.774950 0.858629 7 6 0 3.008773 -0.533750 -1.375542 8 8 0 3.677487 -0.209810 -2.341943 9 8 0 3.045759 -0.665475 2.018143 10 6 0 -0.168262 -0.032074 0.792902 11 6 0 0.213250 0.207726 -1.888770 12 1 0 -0.225901 -0.180673 1.884273 13 1 0 -1.251574 -1.809899 0.255345 14 1 0 0.437994 0.267459 -2.967936 15 6 0 -1.207220 -0.721888 -0.022252 16 1 0 -2.206093 -0.285873 0.255511 17 6 0 -0.986347 -0.599331 -1.520857 18 1 0 -1.881484 -0.118993 -2.003063 19 1 0 -0.904463 -1.629094 -1.962991 20 6 0 0.441287 1.127024 0.310395 21 1 0 0.895220 1.849482 1.005384 22 6 0 0.630263 1.256065 -1.063887 23 1 0 1.236285 2.079763 -1.469422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405018 0.000000 3 H 1.088624 2.246703 0.000000 4 H 2.252401 1.090981 2.756733 0.000000 5 O 2.353985 2.357051 3.351097 3.344811 0.000000 6 C 1.482313 2.323436 2.246417 3.359796 1.406391 7 C 2.321416 1.486787 3.360961 2.240856 1.403954 8 O 3.527986 2.497334 4.548840 2.906349 2.230065 9 O 2.495890 3.530601 2.920008 4.549754 2.229879 10 C 2.153561 2.922324 2.167781 3.541105 3.883854 11 C 2.853163 2.098327 3.434512 2.155221 3.856353 12 H 2.643819 3.738804 2.377276 4.420361 4.316417 13 H 2.770524 3.324346 2.097856 3.344656 5.081932 14 H 3.668135 2.574249 4.313149 2.319640 4.296375 15 C 2.744870 3.129586 2.466841 3.276813 4.819942 16 H 3.811541 4.220411 3.469024 4.333766 5.814012 17 C 3.070874 2.724233 3.159818 2.501808 4.800087 18 H 4.171937 3.776783 4.230237 3.468832 5.796910 19 H 3.220746 2.724341 3.176498 2.111502 5.034840 20 C 2.632030 2.984340 3.144440 3.738577 3.500881 21 H 3.297327 3.791846 3.836381 4.670033 3.647187 22 C 2.960887 2.613635 3.683484 3.158651 3.493890 23 H 3.764825 3.260494 4.618800 3.820249 3.633747 6 7 8 9 10 6 C 0.000000 7 C 2.270294 0.000000 8 O 3.398114 1.219035 0.000000 9 O 1.219130 3.396442 4.429116 0.000000 10 C 2.949556 3.879095 4.964739 3.497477 0.000000 11 C 3.824350 2.937370 3.518614 4.904035 2.719268 12 H 3.143422 4.605885 5.753103 3.310093 1.102948 13 H 4.115248 4.736972 5.796709 4.783747 2.150162 14 H 4.558541 3.128348 3.333762 5.703665 3.821148 15 C 3.991451 4.431860 5.431717 4.717438 1.489883 16 H 4.952795 5.469607 6.431879 5.552739 2.122724 17 C 4.378918 3.998300 4.751553 5.365331 2.518834 18 H 5.429225 4.947769 5.570032 6.383296 3.280260 19 H 4.645278 4.105885 4.811678 5.690540 3.269160 20 C 2.992382 3.491782 4.392609 3.593429 1.395661 21 H 3.180271 3.976897 4.815215 3.460565 2.171726 22 C 3.470577 2.992972 3.614940 4.361863 2.396791 23 H 3.958446 3.159269 3.458744 4.793082 3.398634 11 12 13 14 15 11 C 0.000000 12 H 3.818319 0.000000 13 H 3.288426 2.521862 0.000000 14 H 1.103938 4.917877 4.190418 0.000000 15 C 2.523054 2.211501 1.123741 3.516048 0.000000 16 H 3.270290 2.566143 1.798266 4.205708 1.124726 17 C 1.491889 3.514038 2.165805 2.207739 1.519744 18 H 2.123139 4.225652 2.890736 2.541713 2.177550 19 H 2.151441 4.166510 2.252596 2.531604 2.163597 20 C 2.394459 2.152279 3.390328 3.389147 2.499341 21 H 3.396552 2.480099 4.308405 4.301060 3.476813 22 C 1.397621 3.389525 3.831686 2.153999 2.893725 23 H 2.174161 4.300561 4.928867 2.483396 3.989268 16 17 18 19 20 16 H 0.000000 17 C 2.177503 0.000000 18 H 2.287876 1.124508 0.000000 19 H 2.901764 1.123654 1.799050 0.000000 20 C 3.001318 2.893428 3.507123 3.817789 0.000000 21 H 3.839295 3.989846 4.542657 4.914326 1.100459 22 C 3.487592 2.502947 3.013588 3.389383 1.393203 23 H 4.519025 3.481420 3.852244 4.310688 2.169673 21 22 23 21 H 0.000000 22 C 2.168923 0.000000 23 H 2.508788 1.100090 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 -0.261217 0.682910 -0.912422 2 6 0 -0.294421 -0.721607 -0.894975 3 1 0 0.300005 1.333633 -1.580772 4 1 0 0.200609 -1.421286 -1.569981 5 8 0 -2.257451 0.045811 0.160144 6 6 0 -1.495193 1.157227 -0.241917 7 6 0 -1.558709 -1.112041 -0.216984 8 8 0 -2.092322 -2.175347 0.048884 9 8 0 -1.966387 2.251849 0.015096 10 6 0 1.400502 1.344906 0.286860 11 6 0 1.326708 -1.373288 0.267020 12 1 0 1.329619 2.444997 0.251223 13 1 0 2.385764 1.110557 -1.609856 14 1 0 1.223432 -2.471677 0.227584 15 6 0 2.460228 0.724773 -0.557040 16 1 0 3.456255 1.070637 -0.165482 17 6 0 2.410451 -0.793997 -0.578946 18 1 0 3.387975 -1.215645 -0.216761 19 1 0 2.292051 -1.139867 -1.641468 20 6 0 0.942432 0.685177 1.428263 21 1 0 0.477881 1.249990 2.250570 22 6 0 0.911596 -0.707677 1.423735 23 1 0 0.421430 -1.258142 2.240389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824713 0.8198924 0.6239609 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 420.5868090256 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= 12.688978 Diff= 0.835D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.209020 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= -1.093181 Diff=-0.884D+00 RMSDP= 0.242D-02. It= 4 PL= 0.451D-02 DiagD=F ESCF= -1.231594 Diff=-0.138D+00 RMSDP= 0.311D-03. It= 5 PL= 0.142D-02 DiagD=F ESCF= -1.192007 Diff= 0.396D-01 RMSDP= 0.152D-03. It= 6 PL= 0.878D-03 DiagD=F ESCF= -1.192513 Diff=-0.506D-03 RMSDP= 0.188D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= -1.192982 Diff=-0.469D-03 RMSDP= 0.358D-04. It= 8 PL= 0.814D-04 DiagD=F ESCF= -1.192787 Diff= 0.195D-03 RMSDP= 0.266D-04. 3-point extrapolation. It= 9 PL= 0.570D-04 DiagD=F ESCF= -1.192798 Diff=-0.115D-04 RMSDP= 0.573D-04. It= 10 PL= 0.195D-03 DiagD=F ESCF= -1.192806 Diff=-0.788D-05 RMSDP= 0.323D-04. It= 11 PL= 0.669D-04 DiagD=F ESCF= -1.192791 Diff= 0.149D-04 RMSDP= 0.242D-04. It= 12 PL= 0.439D-04 DiagD=F ESCF= -1.192801 Diff=-0.945D-05 RMSDP= 0.614D-04. It= 13 PL= 0.822D-05 DiagD=F ESCF= -1.192837 Diff=-0.361D-04 RMSDP= 0.328D-05. It= 14 PL= 0.689D-05 DiagD=F ESCF= -1.192813 Diff= 0.240D-04 RMSDP= 0.243D-05. It= 15 PL= 0.450D-05 DiagD=F ESCF= -1.192813 Diff=-0.941D-07 RMSDP= 0.499D-05. It= 16 PL= 0.110D-05 DiagD=F ESCF= -1.192813 Diff=-0.253D-06 RMSDP= 0.618D-06. 4-point extrapolation. It= 17 PL= 0.110D-05 DiagD=F ESCF= -1.192813 Diff= 0.137D-06 RMSDP= 0.464D-06. It= 18 PL= 0.131D-05 DiagD=F ESCF= -1.192813 Diff= 0.514D-08 RMSDP= 0.354D-05. It= 19 PL= 0.140D-05 DiagD=F ESCF= -1.192813 Diff=-0.113D-06 RMSDP= 0.583D-06. It= 20 PL= 0.919D-06 DiagD=F ESCF= -1.192813 Diff= 0.108D-06 RMSDP= 0.442D-06. 3-point extrapolation. It= 21 PL= 0.742D-06 DiagD=F ESCF= -1.192813 Diff=-0.310D-08 RMSDP= 0.127D-05. It= 22 PL= 0.320D-05 DiagD=F ESCF= -1.192813 Diff=-0.953D-09 RMSDP= 0.498D-06. It= 23 PL= 0.821D-06 DiagD=F ESCF= -1.192813 Diff= 0.219D-08 RMSDP= 0.377D-06. It= 24 PL= 0.654D-06 DiagD=F ESCF= -1.192813 Diff=-0.233D-08 RMSDP= 0.118D-05. It= 25 PL= 0.713D-07 DiagD=F ESCF= -1.192813 Diff=-0.126D-07 RMSDP= 0.165D-07. Energy= -0.043835929569 NIter= 26. Dipole moment= 2.483799 -0.066917 -0.643418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005824654 -0.004171649 0.003025787 2 6 -0.004193555 -0.002881669 -0.004305224 3 1 0.006267902 -0.012365153 -0.000072234 4 1 0.006118988 -0.012234140 0.000341134 5 8 0.003234110 0.001571449 0.000753460 6 6 -0.000481647 0.001300989 0.002661187 7 6 -0.000004327 0.001705428 -0.002597005 8 8 0.001919581 0.001100513 -0.003195531 9 8 0.001060680 0.000005422 0.003777048 10 6 -0.002871191 0.016505444 -0.000406867 11 6 -0.003856579 0.016375297 0.000460202 12 1 0.002152820 -0.003731611 -0.000367153 13 1 -0.001002033 -0.000022758 0.000843803 14 1 0.001712319 -0.002826055 0.000178701 15 6 0.000339099 -0.001903611 0.000825178 16 1 -0.000197416 0.000950579 -0.000516612 17 6 0.000598477 -0.001579619 -0.001046173 18 1 -0.000496912 0.000740333 0.000723711 19 1 -0.000589548 0.000165573 -0.001243790 20 6 -0.002203650 0.000414228 0.003264976 21 1 -0.000000780 0.000113908 0.000066962 22 6 -0.001287877 0.000358814 -0.002995262 23 1 -0.000393807 0.000408289 -0.000176298 ------------------------------------------------------------------- Cartesian Forces: Max 0.016505444 RMS 0.004138991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008422050 RMS 0.001486383 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.10301 0.00722 0.00734 0.00812 0.00985 Eigenvalues --- 0.01029 0.01484 0.02013 0.02163 0.02245 Eigenvalues --- 0.02657 0.02917 0.03469 0.03541 0.03952 Eigenvalues --- 0.04839 0.05044 0.05074 0.05321 0.05929 Eigenvalues --- 0.06360 0.06400 0.06920 0.07653 0.08158 Eigenvalues --- 0.08464 0.08493 0.08650 0.08974 0.10282 Eigenvalues --- 0.11436 0.12571 0.12753 0.14240 0.15657 Eigenvalues --- 0.15840 0.19108 0.20775 0.24919 0.24997 Eigenvalues --- 0.27246 0.30373 0.31257 0.31672 0.32029 Eigenvalues --- 0.32298 0.32719 0.32723 0.33141 0.34047 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34301 Eigenvalues --- 0.34802 0.35397 0.35840 0.36879 0.44063 Eigenvalues --- 0.48871 0.87392 0.881581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12724 0.00720 0.01457 0.00335 0.02123 R6 R7 R8 R9 R10 1 0.12813 0.12529 0.00665 0.00127 0.01768 R11 R12 R13 R14 R15 1 0.01819 -0.00558 -0.06570 -0.17207 -0.00784 R16 R17 R18 R19 R20 1 -0.06412 -0.16753 -0.00598 -0.00558 -0.02588 R21 R22 R23 R24 R25 1 -0.00513 -0.00558 0.00273 0.06841 0.00152 R26 R27 A1 A2 A3 1 0.44466 0.40757 0.04298 0.01669 0.00660 A4 A5 A6 A7 A8 1 0.04377 0.01843 0.00592 0.16576 0.14776 A9 A10 A11 A12 A13 1 -0.01849 -0.00702 0.03018 -0.02313 -0.00971 A14 A15 A16 A17 A18 1 0.02833 -0.01858 -0.01234 0.00155 -0.08934 A19 A20 A21 A22 A23 1 0.00525 0.02381 0.01761 -0.02118 0.00784 A24 A25 A26 A27 A28 1 -0.07656 0.00346 0.02335 0.01704 -0.00040 A29 A30 A31 A32 A33 1 -0.01015 0.01565 -0.00425 0.00150 -0.00380 A34 A35 A36 A37 A38 1 0.01130 -0.00694 0.00056 -0.00552 0.00408 A39 A40 A41 A42 A43 1 -0.00471 0.00193 0.01858 -0.02174 0.01767 A44 A45 A46 A47 A48 1 0.00287 -0.02290 -0.01732 -0.13205 -0.01231 A49 A50 A51 A52 A53 1 -0.02078 -0.11703 -0.00922 -0.02500 -0.02258 A54 A55 A56 A57 D1 1 -0.05499 -0.03095 -0.01620 -0.04444 -0.01682 D2 D3 D4 D5 D6 1 -0.18553 0.17053 0.00182 0.12404 -0.08970 D7 D8 D9 D10 D11 1 -0.01075 -0.01645 0.16997 0.16427 -0.11801 D12 D13 D14 D15 D16 1 0.07428 0.00769 0.01071 -0.15472 -0.15169 D17 D18 D19 D20 D21 1 -0.01253 -0.01982 -0.02166 0.01744 0.02303 D22 D23 D24 D25 D26 1 0.02542 0.01535 0.02009 -0.01438 -0.01735 D27 D28 D29 D30 D31 1 0.01985 0.00900 0.00709 0.03403 0.02318 D32 D33 D34 D35 D36 1 0.02127 -0.08034 -0.09120 -0.09310 0.06456 D37 D38 D39 D40 D41 1 0.05374 0.00045 -0.01037 0.11255 0.10172 D42 D43 D44 D45 D46 1 0.01374 0.00909 -0.00003 -0.00672 -0.01137 D47 D48 D49 D50 D51 1 -0.02048 0.09491 0.09026 0.08115 -0.05820 D52 D53 D54 D55 D56 1 -0.07589 0.00692 -0.01077 -0.09200 -0.10969 D57 D58 D59 D60 D61 1 -0.00350 0.00174 0.00815 -0.01502 -0.00979 D62 D63 D64 D65 D66 1 -0.00337 -0.00862 -0.00339 0.00303 -0.00755 D67 D68 D69 D70 D71 1 0.00749 -0.01618 -0.00113 -0.17383 0.01352 D72 D73 D74 D75 D76 1 0.15614 -0.01257 -0.00087 0.00715 0.00144 D77 D78 D79 D80 D81 1 -0.00853 0.00002 -0.00629 -0.02382 -0.01528 D82 D83 D84 D85 D86 1 -0.02158 -0.00403 0.00451 -0.00179 -0.01154 D87 D88 D89 D90 D91 1 -0.00851 0.01118 0.00139 0.00723 0.03041 D92 D93 D94 D95 D96 1 0.02063 0.02647 0.00516 -0.00463 0.00121 D97 D98 D99 D100 D101 1 -0.00581 -0.01667 -0.01858 0.05625 0.04542 D102 D103 D104 D105 D106 1 0.03664 0.03199 0.02287 -0.04950 -0.06719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06778 -0.12724 0.00167 -0.10301 2 R2 0.00972 0.00720 0.00406 0.00722 3 R3 0.00451 0.01457 -0.00046 0.00734 4 R4 0.00745 0.00335 -0.00827 0.00812 5 R5 0.00443 0.02123 0.01156 0.00985 6 R6 0.24253 0.12813 0.00706 0.01029 7 R7 0.23772 0.12529 -0.00023 0.01484 8 R8 -0.03554 0.00665 0.00035 0.02013 9 R9 -0.03568 0.00127 -0.00088 0.02163 10 R10 -0.01032 0.01768 0.00017 0.02245 11 R11 -0.01032 0.01819 0.00130 0.02657 12 R12 0.00591 -0.00558 0.00029 0.02917 13 R13 0.04048 -0.06570 -0.00004 0.03469 14 R14 0.03437 -0.17207 0.00027 0.03541 15 R15 0.00590 -0.00784 -0.00008 0.03952 16 R16 0.04008 -0.06412 -0.00016 0.04839 17 R17 0.03347 -0.16753 0.00058 0.05044 18 R18 0.01294 -0.00598 0.00061 0.05074 19 R19 0.01287 -0.00558 -0.00050 0.05321 20 R20 0.03377 -0.02588 -0.00003 0.05929 21 R21 0.01289 -0.00513 -0.00110 0.06360 22 R22 0.01295 -0.00558 -0.00111 0.06400 23 R23 -0.00208 0.00273 0.00142 0.06920 24 R24 -0.02074 0.06841 -0.00016 0.07653 25 R25 -0.00202 0.00152 -0.00013 0.08158 26 R26 -0.14694 0.44466 -0.00058 0.08464 27 R27 -0.11739 0.40757 0.00017 0.08493 28 A1 -0.03518 0.04298 0.00315 0.08650 29 A2 -0.02070 0.01669 0.00305 0.08974 30 A3 -0.00929 0.00660 0.00043 0.10282 31 A4 -0.04659 0.04377 0.00106 0.11436 32 A5 -0.02053 0.01843 -0.00007 0.12571 33 A6 -0.00692 0.00592 0.00028 0.12753 34 A7 -0.18076 0.16576 -0.00016 0.14240 35 A8 -0.16136 0.14776 -0.00001 0.15657 36 A9 0.01103 -0.01849 -0.00038 0.15840 37 A10 0.01506 -0.00702 -0.00004 0.19108 38 A11 0.01548 0.03018 -0.00053 0.20775 39 A12 -0.03056 -0.02313 0.00045 0.24919 40 A13 0.01512 -0.00971 0.00003 0.24997 41 A14 0.01537 0.02833 0.00162 0.27246 42 A15 -0.03057 -0.01858 -0.00004 0.30373 43 A16 -0.00979 -0.01234 -0.00056 0.31257 44 A17 0.04065 0.00155 -0.00145 0.31672 45 A18 0.11279 -0.08934 -0.00130 0.32029 46 A19 -0.01793 0.00525 -0.00074 0.32298 47 A20 -0.00983 0.02381 0.00008 0.32719 48 A21 -0.04083 0.01761 0.00027 0.32723 49 A22 0.02163 -0.02118 0.00259 0.33141 50 A23 0.02402 0.00784 -0.00003 0.34047 51 A24 0.09814 -0.07656 0.00000 0.34057 52 A25 -0.01865 0.00346 0.00025 0.34284 53 A26 -0.01394 0.02335 0.00012 0.34285 54 A27 -0.03949 0.01704 0.00009 0.34286 55 A28 0.00591 -0.00040 0.00101 0.34301 56 A29 0.00577 -0.01015 0.00005 0.34802 57 A30 -0.02493 0.01565 -0.00034 0.35397 58 A31 -0.00348 -0.00425 0.00667 0.35840 59 A32 0.01058 0.00150 -0.00303 0.36879 60 A33 0.00743 -0.00380 0.00358 0.44063 61 A34 -0.02532 0.01130 0.00295 0.48871 62 A35 0.00575 -0.00694 0.00008 0.87392 63 A36 0.00623 0.00056 0.00527 0.88158 64 A37 0.00753 -0.00552 0.000001000.00000 65 A38 0.01068 0.00408 0.000001000.00000 66 A39 -0.00361 -0.00471 0.000001000.00000 67 A40 -0.00139 0.00193 0.000001000.00000 68 A41 -0.01580 0.01858 0.000001000.00000 69 A42 0.01800 -0.02174 0.000001000.00000 70 A43 -0.01645 0.01767 0.000001000.00000 71 A44 -0.00100 0.00287 0.000001000.00000 72 A45 0.01843 -0.02290 0.000001000.00000 73 A46 -0.01907 -0.01732 0.000001000.00000 74 A47 0.18560 -0.13205 0.000001000.00000 75 A48 -0.00988 -0.01231 0.000001000.00000 76 A49 0.00642 -0.02078 0.000001000.00000 77 A50 0.17183 -0.11703 0.000001000.00000 78 A51 -0.02246 -0.00922 0.000001000.00000 79 A52 -0.01240 -0.02500 0.000001000.00000 80 A53 0.04459 -0.02258 0.000001000.00000 81 A54 0.11695 -0.05499 0.000001000.00000 82 A55 0.00968 -0.03095 0.000001000.00000 83 A56 0.03328 -0.01620 0.000001000.00000 84 A57 0.10635 -0.04444 0.000001000.00000 85 D1 0.00155 -0.01682 0.000001000.00000 86 D2 0.18514 -0.18553 0.000001000.00000 87 D3 -0.18387 0.17053 0.000001000.00000 88 D4 -0.00028 0.00182 0.000001000.00000 89 D5 -0.11722 0.12404 0.000001000.00000 90 D6 0.09416 -0.08970 0.000001000.00000 91 D7 -0.00212 -0.01075 0.000001000.00000 92 D8 0.00242 -0.01645 0.000001000.00000 93 D9 -0.17827 0.16997 0.000001000.00000 94 D10 -0.17373 0.16427 0.000001000.00000 95 D11 0.14184 -0.11801 0.000001000.00000 96 D12 -0.06733 0.07428 0.000001000.00000 97 D13 0.00246 0.00769 0.000001000.00000 98 D14 -0.00326 0.01071 0.000001000.00000 99 D15 0.17873 -0.15472 0.000001000.00000 100 D16 0.17301 -0.15169 0.000001000.00000 101 D17 0.00187 -0.01253 0.000001000.00000 102 D18 0.02361 -0.01982 0.000001000.00000 103 D19 0.02018 -0.02166 0.000001000.00000 104 D20 -0.00978 0.01744 0.000001000.00000 105 D21 -0.03607 0.02303 0.000001000.00000 106 D22 -0.03583 0.02542 0.000001000.00000 107 D23 0.00377 0.01535 0.000001000.00000 108 D24 0.00035 0.02009 0.000001000.00000 109 D25 -0.00380 -0.01438 0.000001000.00000 110 D26 0.00029 -0.01735 0.000001000.00000 111 D27 0.00354 0.01985 0.000001000.00000 112 D28 0.00569 0.00900 0.000001000.00000 113 D29 0.00302 0.00709 0.000001000.00000 114 D30 -0.00976 0.03403 0.000001000.00000 115 D31 -0.00761 0.02318 0.000001000.00000 116 D32 -0.01028 0.02127 0.000001000.00000 117 D33 0.15167 -0.08034 0.000001000.00000 118 D34 0.15382 -0.09120 0.000001000.00000 119 D35 0.15115 -0.09310 0.000001000.00000 120 D36 -0.06382 0.06456 0.000001000.00000 121 D37 -0.05635 0.05374 0.000001000.00000 122 D38 -0.00191 0.00045 0.000001000.00000 123 D39 0.00557 -0.01037 0.000001000.00000 124 D40 -0.16916 0.11255 0.000001000.00000 125 D41 -0.16168 0.10172 0.000001000.00000 126 D42 -0.03133 0.01374 0.000001000.00000 127 D43 -0.03414 0.00909 0.000001000.00000 128 D44 -0.03198 -0.00003 0.000001000.00000 129 D45 0.00832 -0.00672 0.000001000.00000 130 D46 0.00552 -0.01137 0.000001000.00000 131 D47 0.00768 -0.02048 0.000001000.00000 132 D48 -0.15201 0.09491 0.000001000.00000 133 D49 -0.15482 0.09026 0.000001000.00000 134 D50 -0.15266 0.08115 0.000001000.00000 135 D51 0.08448 -0.05820 0.000001000.00000 136 D52 0.09271 -0.07589 0.000001000.00000 137 D53 -0.00439 0.00692 0.000001000.00000 138 D54 0.00384 -0.01077 0.000001000.00000 139 D55 0.16168 -0.09200 0.000001000.00000 140 D56 0.16991 -0.10969 0.000001000.00000 141 D57 0.00058 -0.00350 0.000001000.00000 142 D58 0.00505 0.00174 0.000001000.00000 143 D59 -0.00096 0.00815 0.000001000.00000 144 D60 0.00242 -0.01502 0.000001000.00000 145 D61 0.00689 -0.00979 0.000001000.00000 146 D62 0.00088 -0.00337 0.000001000.00000 147 D63 -0.00365 -0.00862 0.000001000.00000 148 D64 0.00082 -0.00339 0.000001000.00000 149 D65 -0.00519 0.00303 0.000001000.00000 150 D66 0.00053 -0.00755 0.000001000.00000 151 D67 -0.00571 0.00749 0.000001000.00000 152 D68 0.00620 -0.01618 0.000001000.00000 153 D69 -0.00004 -0.00113 0.000001000.00000 154 D70 0.21828 -0.17383 0.000001000.00000 155 D71 0.03285 0.01352 0.000001000.00000 156 D72 -0.21561 0.15614 0.000001000.00000 157 D73 -0.03203 -0.01257 0.000001000.00000 158 D74 0.00111 -0.00087 0.000001000.00000 159 D75 0.03503 0.00715 0.000001000.00000 160 D76 0.03957 0.00144 0.000001000.00000 161 D77 0.00449 -0.00853 0.000001000.00000 162 D78 0.01155 0.00002 0.000001000.00000 163 D79 0.02883 -0.00629 0.000001000.00000 164 D80 -0.00332 -0.02382 0.000001000.00000 165 D81 0.00374 -0.01528 0.000001000.00000 166 D82 0.02102 -0.02158 0.000001000.00000 167 D83 -0.03423 -0.00403 0.000001000.00000 168 D84 -0.02717 0.00451 0.000001000.00000 169 D85 -0.00989 -0.00179 0.000001000.00000 170 D86 -0.01195 -0.01154 0.000001000.00000 171 D87 -0.01767 -0.00851 0.000001000.00000 172 D88 -0.00711 0.01118 0.000001000.00000 173 D89 -0.01356 0.00139 0.000001000.00000 174 D90 -0.02717 0.00723 0.000001000.00000 175 D91 -0.01611 0.03041 0.000001000.00000 176 D92 -0.02256 0.02063 0.000001000.00000 177 D93 -0.03617 0.02647 0.000001000.00000 178 D94 0.02498 0.00516 0.000001000.00000 179 D95 0.01852 -0.00463 0.000001000.00000 180 D96 0.00492 0.00121 0.000001000.00000 181 D97 -0.00419 -0.00581 0.000001000.00000 182 D98 -0.00203 -0.01667 0.000001000.00000 183 D99 -0.00470 -0.01858 0.000001000.00000 184 D100 -0.05392 0.05625 0.000001000.00000 185 D101 -0.04644 0.04542 0.000001000.00000 186 D102 -0.01560 0.03664 0.000001000.00000 187 D103 -0.01840 0.03199 0.000001000.00000 188 D104 -0.01625 0.02287 0.000001000.00000 189 D105 0.06615 -0.04950 0.000001000.00000 190 D106 0.07438 -0.06719 0.000001000.00000 RFO step: Lambda0=2.712960761D-05 Lambda=-1.27925154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.01924610 RMS(Int)= 0.00034524 Iteration 2 RMS(Cart)= 0.00042360 RMS(Int)= 0.00018786 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65510 0.00454 0.00000 0.01512 0.01545 2.67055 R2 2.05720 0.00061 0.00000 0.00289 0.00311 2.06031 R3 2.80117 0.00421 0.00000 0.01554 0.01562 2.81678 R4 2.06165 0.00060 0.00000 0.00221 0.00227 2.06392 R5 2.80962 0.00404 0.00000 0.01415 0.01419 2.82381 R6 4.09651 0.00841 0.00000 0.13716 0.13717 4.23368 R7 4.07278 0.00842 0.00000 0.13589 0.13599 4.20876 R8 2.65769 0.00472 0.00000 0.01662 0.01645 2.67415 R9 2.65309 0.00489 0.00000 0.01737 0.01718 2.67027 R10 2.30382 0.00391 0.00000 0.00546 0.00546 2.30928 R11 2.30364 0.00388 0.00000 0.00545 0.00545 2.30909 R12 2.08427 0.00003 0.00000 0.00000 0.00000 2.08427 R13 2.81547 0.00108 0.00000 0.00191 0.00189 2.81736 R14 2.63742 -0.00033 0.00000 -0.00245 -0.00246 2.63496 R15 2.08614 0.00002 0.00000 -0.00025 -0.00025 2.08590 R16 2.81926 0.00098 0.00000 0.00139 0.00133 2.82059 R17 2.64112 -0.00037 0.00000 -0.00272 -0.00272 2.63841 R18 2.12356 0.00027 0.00000 -0.00012 -0.00012 2.12345 R19 2.12542 0.00042 0.00000 0.00132 0.00132 2.12675 R20 2.87190 0.00157 0.00000 0.00434 0.00424 2.87614 R21 2.12501 0.00040 0.00000 0.00119 0.00119 2.12620 R22 2.12340 0.00029 0.00000 0.00006 0.00006 2.12346 R23 2.07957 0.00012 0.00000 0.00042 0.00042 2.07999 R24 2.63277 0.00293 0.00000 0.00796 0.00795 2.64072 R25 2.07887 0.00015 0.00000 0.00071 0.00071 2.07958 R26 4.06964 0.00331 0.00000 0.02671 0.02666 4.09630 R27 3.96526 0.00413 0.00000 0.04079 0.04066 4.00593 A1 2.23616 -0.00038 0.00000 -0.00813 -0.00865 2.22751 A2 1.86981 0.00054 0.00000 0.00205 0.00184 1.87165 A3 2.11251 -0.00038 0.00000 -0.00043 0.00017 2.11267 A4 2.24298 -0.00057 0.00000 -0.01296 -0.01366 2.22932 A5 1.86321 0.00051 0.00000 0.00288 0.00280 1.86601 A6 2.09390 -0.00020 0.00000 0.00300 0.00365 2.09755 A7 1.30351 -0.00209 0.00000 -0.04693 -0.04678 1.25674 A8 1.26132 -0.00164 0.00000 -0.03854 -0.03861 1.22271 A9 1.88094 0.00128 0.00000 0.00610 0.00603 1.88697 A10 1.90460 -0.00119 0.00000 -0.00545 -0.00524 1.89935 A11 2.35239 0.00032 0.00000 0.00137 0.00127 2.35367 A12 2.02618 0.00087 0.00000 0.00407 0.00396 2.03014 A13 1.90619 -0.00114 0.00000 -0.00555 -0.00540 1.90078 A14 2.34723 0.00034 0.00000 0.00182 0.00175 2.34897 A15 2.02964 0.00081 0.00000 0.00376 0.00369 2.03332 A16 1.51549 -0.00129 0.00000 -0.02638 -0.02632 1.48917 A17 1.44137 0.00013 0.00000 -0.00452 -0.00437 1.43699 A18 2.13591 0.00088 0.00000 0.00966 0.00942 2.14533 A19 2.02925 -0.00003 0.00000 -0.00084 -0.00123 2.02802 A20 2.06781 0.00052 0.00000 0.00980 0.00996 2.07777 A21 2.09431 -0.00040 0.00000 0.00002 0.00003 2.09434 A22 1.46913 -0.00056 0.00000 -0.01363 -0.01362 1.45552 A23 1.47554 -0.00012 0.00000 -0.00858 -0.00847 1.46707 A24 2.16621 0.00044 0.00000 0.00153 0.00135 2.16756 A25 2.01977 0.00001 0.00000 0.00075 0.00044 2.02022 A26 2.06648 0.00041 0.00000 0.00852 0.00857 2.07505 A27 2.09455 -0.00031 0.00000 0.00039 0.00042 2.09498 A28 1.91840 0.00000 0.00000 0.00194 0.00192 1.92032 A29 1.88043 -0.00008 0.00000 -0.00230 -0.00232 1.87811 A30 1.98322 0.00008 0.00000 -0.00013 -0.00011 1.98311 A31 1.85384 -0.00004 0.00000 -0.00020 -0.00019 1.85365 A32 1.90436 0.00028 0.00000 0.00530 0.00526 1.90961 A33 1.91913 -0.00026 0.00000 -0.00476 -0.00474 1.91440 A34 1.98632 0.00000 0.00000 -0.00125 -0.00128 1.98504 A35 1.87889 -0.00007 0.00000 -0.00081 -0.00082 1.87807 A36 1.91785 0.00005 0.00000 0.00137 0.00137 1.91922 A37 1.91942 -0.00020 0.00000 -0.00438 -0.00435 1.91507 A38 1.90148 0.00027 0.00000 0.00567 0.00564 1.90712 A39 1.85536 -0.00006 0.00000 -0.00068 -0.00067 1.85469 A40 2.10255 0.00004 0.00000 0.00234 0.00235 2.10490 A41 2.06825 -0.00004 0.00000 -0.00172 -0.00176 2.06649 A42 2.10158 -0.00004 0.00000 -0.00153 -0.00152 2.10006 A43 2.06263 0.00005 0.00000 0.00026 0.00024 2.06287 A44 2.10416 0.00000 0.00000 0.00135 0.00136 2.10552 A45 2.10332 -0.00008 0.00000 -0.00218 -0.00218 2.10113 A46 1.89505 -0.00080 0.00000 -0.00850 -0.00862 1.88644 A47 1.32880 0.00270 0.00000 0.05699 0.05726 1.38606 A48 1.86720 -0.00172 0.00000 -0.03793 -0.03831 1.82889 A49 1.87452 -0.00030 0.00000 -0.00026 -0.00018 1.87434 A50 1.36218 0.00237 0.00000 0.05081 0.05113 1.41330 A51 1.89957 -0.00188 0.00000 -0.04152 -0.04189 1.85768 A52 1.81215 -0.00159 0.00000 -0.03154 -0.03168 1.78046 A53 1.67645 -0.00015 0.00000 -0.00858 -0.00874 1.66771 A54 1.62770 0.00148 0.00000 0.01967 0.01986 1.64756 A55 1.78949 -0.00102 0.00000 -0.02196 -0.02199 1.76750 A56 1.69775 -0.00038 0.00000 -0.01233 -0.01248 1.68528 A57 1.65183 0.00114 0.00000 0.01337 0.01346 1.66529 D1 -0.04844 0.00002 0.00000 0.00098 0.00107 -0.04738 D2 -2.75378 0.00064 0.00000 0.01683 0.01654 -2.73724 D3 2.71065 -0.00066 0.00000 -0.01701 -0.01663 2.69402 D4 0.00532 -0.00003 0.00000 -0.00116 -0.00116 0.00416 D5 -1.79615 -0.00104 0.00000 -0.03243 -0.03217 -1.82832 D6 1.77479 -0.00045 0.00000 -0.01236 -0.01224 1.76255 D7 -0.00763 -0.00002 0.00000 0.00335 0.00341 -0.00422 D8 3.14099 -0.00010 0.00000 0.00479 0.00487 -3.13733 D9 2.78419 -0.00065 0.00000 -0.01519 -0.01525 2.76893 D10 -0.35038 -0.00074 0.00000 -0.01376 -0.01379 -0.36417 D11 1.79489 0.00145 0.00000 0.03916 0.03871 1.83360 D12 -1.83268 0.00089 0.00000 0.02074 0.02046 -1.81222 D13 -0.00137 0.00008 0.00000 -0.00136 -0.00142 -0.00280 D14 3.12127 0.00015 0.00000 0.00075 0.00059 3.12186 D15 -2.75136 0.00077 0.00000 0.01765 0.01782 -2.73354 D16 0.37128 0.00084 0.00000 0.01976 0.01983 0.39111 D17 -2.20202 0.00019 0.00000 0.00450 0.00421 -2.19781 D18 2.03892 0.00001 0.00000 0.00017 -0.00001 2.03891 D19 -0.07221 0.00020 0.00000 0.00093 0.00071 -0.07151 D20 2.23867 -0.00018 0.00000 -0.00530 -0.00498 2.23369 D21 -2.00916 -0.00007 0.00000 -0.00100 -0.00080 -2.00996 D22 0.13459 -0.00041 0.00000 -0.00640 -0.00612 0.12846 D23 0.00673 0.00007 0.00000 -0.00417 -0.00428 0.00245 D24 -3.14041 0.00014 0.00000 -0.00531 -0.00544 3.13733 D25 -0.00340 -0.00009 0.00000 0.00343 0.00354 0.00014 D26 -3.12991 -0.00015 0.00000 0.00176 0.00194 -3.12797 D27 0.54955 0.00002 0.00000 0.00297 0.00315 0.55270 D28 2.56238 -0.00007 0.00000 0.00248 0.00266 2.56504 D29 -1.59005 -0.00040 0.00000 -0.00530 -0.00508 -1.59513 D30 -0.89451 0.00140 0.00000 0.03499 0.03499 -0.85952 D31 1.11833 0.00131 0.00000 0.03450 0.03450 1.15283 D32 -3.03411 0.00098 0.00000 0.02672 0.02676 -3.00735 D33 2.70080 0.00105 0.00000 0.01160 0.01160 2.71240 D34 -1.56955 0.00096 0.00000 0.01111 0.01110 -1.55844 D35 0.56120 0.00063 0.00000 0.00333 0.00337 0.56457 D36 -1.79327 0.00019 0.00000 0.00390 0.00395 -1.78933 D37 1.19154 -0.00010 0.00000 -0.00278 -0.00276 1.18878 D38 0.05039 -0.00053 0.00000 -0.01785 -0.01784 0.03255 D39 3.03520 -0.00082 0.00000 -0.02453 -0.02455 3.01065 D40 2.72840 -0.00032 0.00000 0.00326 0.00327 2.73167 D41 -0.56997 -0.00061 0.00000 -0.00342 -0.00344 -0.57341 D42 1.66983 -0.00013 0.00000 -0.00515 -0.00528 1.66455 D43 -2.48132 -0.00044 0.00000 -0.01214 -0.01222 -2.49354 D44 -0.46781 -0.00052 0.00000 -0.01268 -0.01276 -0.48057 D45 3.08075 -0.00082 0.00000 -0.02492 -0.02497 3.05578 D46 -1.07040 -0.00113 0.00000 -0.03190 -0.03191 -1.10232 D47 0.94311 -0.00121 0.00000 -0.03244 -0.03245 0.91065 D48 -0.53877 -0.00048 0.00000 -0.00154 -0.00157 -0.54034 D49 1.59326 -0.00078 0.00000 -0.00853 -0.00851 1.58475 D50 -2.67641 -0.00087 0.00000 -0.00907 -0.00905 -2.68546 D51 -1.25269 0.00064 0.00000 0.01243 0.01238 -1.24030 D52 1.71668 0.00039 0.00000 0.00850 0.00843 1.72512 D53 -3.05241 0.00077 0.00000 0.02345 0.02350 -3.02891 D54 -0.08304 0.00053 0.00000 0.01953 0.01955 -0.06349 D55 0.57966 0.00053 0.00000 0.00162 0.00164 0.58130 D56 -2.73415 0.00029 0.00000 -0.00230 -0.00231 -2.73646 D57 -0.01807 -0.00009 0.00000 -0.00062 -0.00062 -0.01869 D58 -2.12758 0.00015 0.00000 0.00449 0.00447 -2.12311 D59 2.12855 0.00018 0.00000 0.00452 0.00450 2.13305 D60 -2.16539 -0.00036 0.00000 -0.00701 -0.00699 -2.17238 D61 2.00829 -0.00012 0.00000 -0.00189 -0.00190 2.00639 D62 -0.01877 -0.00009 0.00000 -0.00186 -0.00187 -0.02064 D63 2.09108 -0.00033 0.00000 -0.00712 -0.00709 2.08399 D64 -0.01842 -0.00009 0.00000 -0.00201 -0.00201 -0.02043 D65 -2.04548 -0.00006 0.00000 -0.00198 -0.00197 -2.04746 D66 -0.01353 0.00004 0.00000 0.00112 0.00114 -0.01240 D67 -2.98299 0.00028 0.00000 0.00468 0.00471 -2.97827 D68 2.97137 -0.00024 0.00000 -0.00519 -0.00519 2.96618 D69 0.00192 0.00000 0.00000 -0.00163 -0.00162 0.00030 D70 1.49439 0.00272 0.00000 0.06361 0.06358 1.55797 D71 -2.02970 0.00204 0.00000 0.04562 0.04588 -1.98381 D72 -1.56160 -0.00278 0.00000 -0.06445 -0.06432 -1.62592 D73 2.01625 -0.00216 0.00000 -0.04860 -0.04884 1.96740 D74 -0.01877 -0.00008 0.00000 -0.00183 -0.00180 -0.02057 D75 -2.03708 0.00149 0.00000 0.03094 0.03075 -2.00633 D76 1.11153 0.00140 0.00000 0.03237 0.03221 1.14375 D77 -3.10463 -0.00020 0.00000 -0.00346 -0.00332 -3.10795 D78 1.10205 0.00029 0.00000 0.00848 0.00838 1.11043 D79 -1.00345 0.00049 0.00000 0.00648 0.00642 -0.99703 D80 0.97935 -0.00048 0.00000 -0.00884 -0.00887 0.97048 D81 -1.09716 0.00001 0.00000 0.00309 0.00284 -1.09432 D82 3.08052 0.00020 0.00000 0.00109 0.00088 3.08140 D83 -1.09200 -0.00085 0.00000 -0.02487 -0.02421 -1.11621 D84 3.11468 -0.00036 0.00000 -0.01294 -0.01251 3.10217 D85 1.00918 -0.00017 0.00000 -0.01494 -0.01447 0.99471 D86 2.01693 -0.00094 0.00000 -0.02081 -0.02049 1.99644 D87 -1.14362 -0.00088 0.00000 -0.01871 -0.01847 -1.16209 D88 3.14051 0.00022 0.00000 0.00452 0.00433 -3.13835 D89 -1.07509 -0.00017 0.00000 -0.00449 -0.00451 -1.07960 D90 1.03814 -0.00033 0.00000 -0.00356 -0.00365 1.03449 D91 -0.92754 0.00019 0.00000 0.00279 0.00294 -0.92460 D92 1.14006 -0.00020 0.00000 -0.00622 -0.00591 1.13415 D93 -3.02990 -0.00036 0.00000 -0.00529 -0.00505 -3.03495 D94 1.12952 0.00073 0.00000 0.02234 0.02175 1.15127 D95 -3.08608 0.00035 0.00000 0.01332 0.01291 -3.07317 D96 -0.97285 0.00018 0.00000 0.01425 0.01377 -0.95908 D97 1.00241 -0.00052 0.00000 -0.00628 -0.00641 0.99600 D98 3.01524 -0.00061 0.00000 -0.00677 -0.00690 3.00834 D99 -1.13719 -0.00094 0.00000 -0.01455 -0.01464 -1.15183 D100 -1.82852 0.00032 0.00000 0.00495 0.00490 -1.82361 D101 1.15630 0.00004 0.00000 -0.00173 -0.00181 1.15449 D102 1.20078 0.00056 0.00000 0.00679 0.00678 1.20756 D103 -2.95037 0.00025 0.00000 -0.00019 -0.00016 -2.95053 D104 -0.93686 0.00017 0.00000 -0.00073 -0.00070 -0.93756 D105 -1.18597 0.00036 0.00000 0.00790 0.00803 -1.17794 D106 1.78340 0.00011 0.00000 0.00398 0.00408 1.78748 Item Value Threshold Converged? Maximum Force 0.008422 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.125437 0.001800 NO RMS Displacement 0.019388 0.001200 NO Predicted change in Energy=-4.672402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465533 -1.326109 0.191339 2 6 0 1.660135 -1.171453 -1.199820 3 1 0 0.814694 -2.039742 0.697130 4 1 0 1.224081 -1.765654 -2.005822 5 8 0 3.569495 -0.293452 -0.112873 6 6 0 2.669446 -0.768263 0.870473 7 6 0 2.992690 -0.520473 -1.382696 8 8 0 3.654341 -0.177993 -2.351204 9 8 0 3.025222 -0.648863 2.033440 10 6 0 -0.161059 -0.025254 0.791977 11 6 0 0.214613 0.216320 -1.891412 12 1 0 -0.201593 -0.196167 1.880847 13 1 0 -1.257084 -1.799749 0.260296 14 1 0 0.452691 0.257079 -2.968468 15 6 0 -1.203937 -0.713279 -0.021509 16 1 0 -2.199918 -0.268025 0.254813 17 6 0 -0.986033 -0.590142 -1.522774 18 1 0 -1.882122 -0.103078 -1.997882 19 1 0 -0.910951 -1.617348 -1.972086 20 6 0 0.445972 1.134147 0.310794 21 1 0 0.906113 1.854783 1.003942 22 6 0 0.632781 1.263456 -1.068021 23 1 0 1.241419 2.086225 -1.472548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413193 0.000000 3 H 1.090269 2.251026 0.000000 4 H 2.253668 1.092180 2.747485 0.000000 5 O 2.363383 2.366009 3.360738 3.354341 0.000000 6 C 1.490578 2.338245 2.255396 3.370007 1.415098 7 C 2.336417 1.494296 3.373058 2.250942 1.413045 8 O 3.545924 2.507889 4.563118 2.923375 2.242913 9 O 2.506916 3.548315 2.933718 4.561466 2.242590 10 C 2.167670 2.932196 2.240368 3.574254 3.848080 11 C 2.877801 2.119845 3.485751 2.227181 3.831227 12 H 2.628786 3.729306 2.415118 4.427418 4.266789 13 H 2.764368 3.322177 2.130888 3.360451 5.069916 14 H 3.676509 2.574245 4.340857 2.369215 4.262861 15 C 2.747168 3.130694 2.520082 3.307607 4.792729 16 H 3.815639 4.222813 3.524558 4.367738 5.781173 17 C 3.080585 2.728447 3.204985 2.549465 4.777937 18 H 4.182737 3.784958 4.276280 3.523169 5.771450 19 H 3.226904 2.721342 3.206397 2.140443 5.028298 20 C 2.665827 3.011966 3.218506 3.792231 3.460337 21 H 3.330368 3.818798 3.907661 4.718829 3.599416 22 C 2.997551 2.646055 3.749662 3.225619 3.458404 23 H 3.802995 3.295780 4.681153 3.888657 3.596042 6 7 8 9 10 6 C 0.000000 7 C 2.289685 0.000000 8 O 3.420182 1.221918 0.000000 9 O 1.222017 3.418703 4.454505 0.000000 10 C 2.927453 3.862717 4.945725 3.475990 0.000000 11 C 3.824083 2.918795 3.492652 4.904337 2.720306 12 H 3.096936 4.578136 5.725278 3.261987 1.102946 13 H 4.105352 4.732498 5.794145 4.775638 2.152390 14 H 4.550033 3.093680 3.289509 5.697169 3.820648 15 C 3.975141 4.416070 5.414506 4.702419 1.490882 16 H 4.933557 5.450536 6.408727 5.532689 2.122364 17 C 4.372858 3.981797 4.731726 5.360996 2.521458 18 H 5.420950 4.931172 5.548231 6.374282 3.278937 19 H 4.649767 4.097430 4.801809 5.698742 3.276759 20 C 2.979302 3.477276 4.370535 3.577592 1.394358 21 H 3.163468 3.961273 4.789775 3.437839 2.172171 22 C 3.468955 2.974995 3.585269 4.358876 2.398031 23 H 3.959433 3.141639 3.423581 4.791097 3.399024 11 12 13 14 15 11 C 0.000000 12 H 3.817500 0.000000 13 H 3.295492 2.512313 0.000000 14 H 1.103808 4.914201 4.192706 0.000000 15 C 2.524475 2.211573 1.123679 3.517183 0.000000 16 H 3.266623 2.577296 1.798651 4.207327 1.125426 17 C 1.492590 3.514995 2.171625 2.208561 1.521986 18 H 2.123594 4.228165 2.892876 2.554036 2.176771 19 H 2.153077 4.167498 2.266408 2.523049 2.169777 20 C 2.397008 2.157345 3.392741 3.394533 2.499121 21 H 3.397912 2.490456 4.311384 4.305611 3.478333 22 C 1.396185 3.394481 3.836566 2.157991 2.894167 23 H 2.174011 4.305444 4.934172 2.491113 3.990301 16 17 18 19 20 16 H 0.000000 17 C 2.176485 0.000000 18 H 2.280972 1.125138 0.000000 19 H 2.905372 1.123687 1.799125 0.000000 20 C 2.994988 2.895822 3.504388 3.824070 0.000000 21 H 3.836005 3.992764 4.540751 4.920789 1.100681 22 C 3.481308 2.502636 3.009451 3.391088 1.397409 23 H 4.513210 3.482385 3.850394 4.312620 2.172441 21 22 23 21 H 0.000000 22 C 2.171959 0.000000 23 H 2.509780 1.100468 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 -0.266746 0.692032 -0.949933 2 6 0 -0.292201 -0.720862 -0.935919 3 1 0 0.265818 1.341307 -1.645277 4 1 0 0.183302 -1.404936 -1.642173 5 8 0 -2.236453 0.036371 0.179644 6 6 0 -1.491634 1.162919 -0.243011 7 6 0 -1.541058 -1.126141 -0.222457 8 8 0 -2.061698 -2.196239 0.054863 9 8 0 -1.964545 2.257113 0.026093 10 6 0 1.379300 1.347802 0.298782 11 6 0 1.325461 -1.371813 0.269557 12 1 0 1.284588 2.445393 0.245726 13 1 0 2.385782 1.132613 -1.591581 14 1 0 1.212983 -2.468140 0.207837 15 6 0 2.449475 0.738167 -0.541338 16 1 0 3.440126 1.084860 -0.135139 17 6 0 2.410759 -0.783073 -0.569096 18 1 0 3.389572 -1.194711 -0.197057 19 1 0 2.306254 -1.132037 -1.632099 20 6 0 0.922221 0.683020 1.436049 21 1 0 0.445328 1.239981 2.256943 22 6 0 0.901127 -0.714192 1.425761 23 1 0 0.407597 -1.269442 2.237645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665369 0.8257309 0.6271074 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 419.9356966328 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= 12.680545 Diff= 0.834D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.302297 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.196268 Diff=-0.894D+00 RMSDP= 0.244D-02. It= 4 PL= 0.452D-02 DiagD=F ESCF= -1.336737 Diff=-0.140D+00 RMSDP= 0.302D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.296341 Diff= 0.404D-01 RMSDP= 0.138D-03. It= 6 PL= 0.891D-03 DiagD=F ESCF= -1.296788 Diff=-0.447D-03 RMSDP= 0.158D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= -1.297144 Diff=-0.357D-03 RMSDP= 0.263D-04. It= 8 PL= 0.810D-04 DiagD=F ESCF= -1.296987 Diff= 0.157D-03 RMSDP= 0.193D-04. It= 9 PL= 0.572D-04 DiagD=F ESCF= -1.296993 Diff=-0.609D-05 RMSDP= 0.394D-04. It= 10 PL= 0.100D-04 DiagD=F ESCF= -1.297009 Diff=-0.160D-04 RMSDP= 0.446D-05. It= 11 PL= 0.793D-05 DiagD=F ESCF= -1.297000 Diff= 0.890D-05 RMSDP= 0.333D-05. 3-point extrapolation. It= 12 PL= 0.579D-05 DiagD=F ESCF= -1.297000 Diff=-0.176D-06 RMSDP= 0.769D-05. It= 13 PL= 0.217D-04 DiagD=F ESCF= -1.297000 Diff=-0.102D-06 RMSDP= 0.396D-05. It= 14 PL= 0.656D-05 DiagD=F ESCF= -1.297000 Diff= 0.197D-06 RMSDP= 0.298D-05. It= 15 PL= 0.506D-05 DiagD=F ESCF= -1.297000 Diff=-0.141D-06 RMSDP= 0.833D-05. It= 16 PL= 0.105D-05 DiagD=F ESCF= -1.297001 Diff=-0.641D-06 RMSDP= 0.225D-06. It= 17 PL= 0.592D-06 DiagD=F ESCF= -1.297001 Diff= 0.457D-06 RMSDP= 0.165D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= -1.297001 Diff=-0.428D-09 RMSDP= 0.287D-06. It= 19 PL= 0.125D-06 DiagD=F ESCF= -1.297001 Diff=-0.902D-09 RMSDP= 0.526D-07. Energy= -0.047664828065 NIter= 20. Dipole moment= 2.433148 -0.053961 -0.683211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671052 0.001350062 -0.004317474 2 6 0.001142645 -0.000440739 0.005787821 3 1 0.005153564 -0.007834257 -0.000665996 4 1 0.004680753 -0.007715814 0.001118352 5 8 -0.004732837 -0.002055170 -0.000931751 6 6 0.000369088 0.001298760 -0.003846895 7 6 -0.000740240 0.000366575 0.003812663 8 8 -0.002431190 -0.001116870 0.004559629 9 8 -0.000980477 -0.000396745 -0.005184412 10 6 -0.002089880 0.011599859 -0.001041749 11 6 -0.003419426 0.011878499 0.000850977 12 1 0.001675063 -0.002541345 -0.000601635 13 1 -0.000484944 0.000291881 0.000414621 14 1 0.001373930 -0.002118728 0.000527463 15 6 0.000983343 -0.001092026 0.000099791 16 1 0.000057204 0.000654067 -0.000466457 17 6 0.001093062 -0.000989064 -0.000005380 18 1 -0.000187781 0.000537915 0.000694945 19 1 -0.000309968 0.000402482 -0.000636953 20 6 -0.001181562 -0.000877254 0.000218519 21 1 -0.000166096 -0.000011179 -0.000130553 22 6 -0.000953724 -0.001365549 -0.000237631 23 1 -0.000521579 0.000174640 -0.000017894 ------------------------------------------------------------------- Cartesian Forces: Max 0.011878499 RMS 0.003108559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007676916 RMS 0.001439913 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.10274 0.00591 0.00733 0.00750 0.00902 Eigenvalues --- 0.01012 0.01485 0.02013 0.02179 0.02257 Eigenvalues --- 0.02666 0.02962 0.03452 0.03583 0.03961 Eigenvalues --- 0.04837 0.05061 0.05101 0.05342 0.05901 Eigenvalues --- 0.06285 0.06486 0.06911 0.07724 0.08209 Eigenvalues --- 0.08453 0.08494 0.08661 0.08998 0.10279 Eigenvalues --- 0.11458 0.12434 0.12789 0.14188 0.15635 Eigenvalues --- 0.15827 0.19095 0.20798 0.24925 0.24998 Eigenvalues --- 0.27352 0.30399 0.31265 0.31682 0.32161 Eigenvalues --- 0.32300 0.32719 0.32724 0.33220 0.34048 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34306 Eigenvalues --- 0.34810 0.35432 0.36444 0.37470 0.44221 Eigenvalues --- 0.48984 0.87392 0.884631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12568 0.00576 0.01547 0.00203 0.02202 R6 R7 R8 R9 R10 1 0.14041 0.13729 0.00737 0.00205 0.01797 R11 R12 R13 R14 R15 1 0.01847 -0.00559 -0.06573 -0.17218 -0.00786 R16 R17 R18 R19 R20 1 -0.06420 -0.16774 -0.00599 -0.00548 -0.02603 R21 R22 R23 R24 R25 1 -0.00504 -0.00558 0.00275 0.06885 0.00156 R26 R27 A1 A2 A3 1 0.44707 0.41119 0.04643 0.01645 0.00645 A4 A5 A6 A7 A8 1 0.04616 0.01838 0.00615 0.15934 0.14264 A9 A10 A11 A12 A13 1 -0.01810 -0.00700 0.03012 -0.02308 -0.00975 A14 A15 A16 A17 A18 1 0.02833 -0.01854 -0.01585 -0.00028 -0.08585 A19 A20 A21 A22 A23 1 0.00369 0.02349 0.01791 -0.02341 0.00566 A24 A25 A26 A27 A28 1 -0.07401 0.00203 0.02312 0.01735 -0.00031 A29 A30 A31 A32 A33 1 -0.01034 0.01574 -0.00426 0.00198 -0.00436 A34 A35 A36 A37 A38 1 0.01125 -0.00705 0.00068 -0.00603 0.00462 A39 A40 A41 A42 A43 1 -0.00476 0.00214 0.01845 -0.02194 0.01762 A44 A45 A46 A47 A48 1 0.00302 -0.02309 -0.01723 -0.12961 -0.01531 A49 A50 A51 A52 A53 1 -0.02040 -0.11502 -0.01237 -0.02651 -0.02203 A54 A55 A56 A57 D1 1 -0.05551 -0.03197 -0.01594 -0.04515 -0.01720 D2 D3 D4 D5 D6 1 -0.18318 0.16773 0.00176 0.11823 -0.09315 D7 D8 D9 D10 D11 1 -0.01060 -0.01624 0.17050 0.16486 -0.11104 D12 D13 D14 D15 D16 1 0.07883 0.00765 0.01121 -0.15538 -0.15182 D17 D18 D19 D20 D21 1 -0.01226 -0.01914 -0.02087 0.01611 0.02126 D22 D23 D24 D25 D26 1 0.02417 0.01532 0.02005 -0.01436 -0.01769 D27 D28 D29 D30 D31 1 0.01784 0.00691 0.00417 0.03677 0.02583 D32 D33 D34 D35 D36 1 0.02309 -0.07929 -0.09023 -0.09297 0.06517 D37 D38 D39 D40 D41 1 0.05382 -0.00149 -0.01284 0.11299 0.10164 D42 D43 D44 D45 D46 1 0.01547 0.01004 0.00086 -0.00843 -0.01386 D47 D48 D49 D50 D51 1 -0.02304 0.09496 0.08953 0.08035 -0.05784 D52 D53 D54 D55 D56 1 -0.07577 0.00910 -0.00883 -0.09205 -0.10997 D57 D58 D59 D60 D61 1 -0.00361 0.00221 0.00871 -0.01588 -0.01006 D62 D63 D64 D65 D66 1 -0.00356 -0.00940 -0.00358 0.00292 -0.00750 D67 D68 D69 D70 D71 1 0.00766 -0.01650 -0.00134 -0.16812 0.01682 D72 D73 D74 D75 D76 1 0.14990 -0.01607 -0.00101 0.00888 0.00324 D77 D78 D79 D80 D81 1 -0.00913 -0.00054 -0.00667 -0.02311 -0.01452 D82 D83 D84 D85 D86 1 -0.02065 -0.00519 0.00340 -0.00273 -0.01297 D87 D88 D89 D90 D91 1 -0.00941 0.01238 0.00240 0.00862 0.02872 D92 D93 D94 D95 D96 1 0.01874 0.02495 0.00669 -0.00330 0.00292 D97 D98 D99 D100 D101 1 -0.00450 -0.01544 -0.01818 0.05719 0.04584 D102 D103 D104 D105 D106 1 0.03600 0.03057 0.02138 -0.04954 -0.06747 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06894 -0.12568 0.00216 -0.10274 2 R2 0.01205 0.00576 0.01073 0.00591 3 R3 0.00457 0.01547 -0.00014 0.00733 4 R4 0.00934 0.00203 -0.00327 0.00750 5 R5 0.00431 0.02202 0.00425 0.00902 6 R6 0.21826 0.14041 -0.00076 0.01012 7 R7 0.21471 0.13729 -0.00018 0.01485 8 R8 -0.03399 0.00737 0.00021 0.02013 9 R9 -0.03414 0.00205 -0.00049 0.02179 10 R10 -0.00989 0.01797 0.00004 0.02257 11 R11 -0.00989 0.01847 0.00074 0.02666 12 R12 0.00622 -0.00559 0.00019 0.02962 13 R13 0.04000 -0.06573 -0.00025 0.03452 14 R14 0.03705 -0.17218 0.00009 0.03583 15 R15 0.00618 -0.00786 -0.00005 0.03961 16 R16 0.03935 -0.06420 -0.00013 0.04837 17 R17 0.03599 -0.16774 0.00031 0.05061 18 R18 0.01185 -0.00599 0.00056 0.05101 19 R19 0.01165 -0.00548 -0.00047 0.05342 20 R20 0.03166 -0.02603 -0.00006 0.05901 21 R21 0.01170 -0.00504 -0.00010 0.06285 22 R22 0.01186 -0.00558 -0.00090 0.06486 23 R23 -0.00229 0.00275 0.00070 0.06911 24 R24 -0.02260 0.06885 -0.00004 0.07724 25 R25 -0.00222 0.00156 -0.00011 0.08209 26 R26 -0.16735 0.44707 -0.00034 0.08453 27 R27 -0.13840 0.41119 0.00001 0.08494 28 A1 -0.04084 0.04643 0.00122 0.08661 29 A2 -0.02056 0.01645 0.00210 0.08998 30 A3 -0.00902 0.00645 0.00030 0.10279 31 A4 -0.05252 0.04616 0.00026 0.11458 32 A5 -0.02006 0.01838 0.00002 0.12434 33 A6 -0.00645 0.00615 0.00020 0.12789 34 A7 -0.17836 0.15934 -0.00016 0.14188 35 A8 -0.16077 0.14264 0.00003 0.15635 36 A9 0.01096 -0.01810 -0.00015 0.15827 37 A10 0.01486 -0.00700 0.00003 0.19095 38 A11 0.01380 0.03012 0.00064 0.20798 39 A12 -0.02869 -0.02308 -0.00080 0.24925 40 A13 0.01479 -0.00975 -0.00010 0.24998 41 A14 0.01383 0.02833 -0.00266 0.27352 42 A15 -0.02870 -0.01854 0.00002 0.30399 43 A16 -0.00420 -0.01585 0.00034 0.31265 44 A17 0.04204 -0.00028 0.00071 0.31682 45 A18 0.10954 -0.08585 0.00067 0.32161 46 A19 -0.01591 0.00369 0.00012 0.32300 47 A20 -0.00897 0.02349 -0.00008 0.32719 48 A21 -0.04191 0.01791 -0.00034 0.32724 49 A22 0.02516 -0.02341 -0.00149 0.33220 50 A23 0.02608 0.00566 0.00003 0.34048 51 A24 0.09577 -0.07401 0.00002 0.34057 52 A25 -0.01663 0.00203 0.00008 0.34284 53 A26 -0.01321 0.02312 -0.00001 0.34285 54 A27 -0.04021 0.01735 0.00005 0.34286 55 A28 0.00514 -0.00031 -0.00030 0.34306 56 A29 0.00583 -0.01034 -0.00015 0.34810 57 A30 -0.02436 0.01574 0.00017 0.35432 58 A31 -0.00253 -0.00426 0.00511 0.36444 59 A32 0.00987 0.00198 -0.01055 0.37470 60 A33 0.00735 -0.00436 -0.00423 0.44221 61 A34 -0.02491 0.01125 -0.00300 0.48984 62 A35 0.00580 -0.00705 -0.00007 0.87392 63 A36 0.00557 0.00068 -0.00772 0.88463 64 A37 0.00748 -0.00603 0.000001000.00000 65 A38 0.01007 0.00462 0.000001000.00000 66 A39 -0.00269 -0.00476 0.000001000.00000 67 A40 -0.00186 0.00214 0.000001000.00000 68 A41 -0.01593 0.01845 0.000001000.00000 69 A42 0.01921 -0.02194 0.000001000.00000 70 A43 -0.01666 0.01762 0.000001000.00000 71 A44 -0.00134 0.00302 0.000001000.00000 72 A45 0.01965 -0.02309 0.000001000.00000 73 A46 -0.01726 -0.01723 0.000001000.00000 74 A47 0.18448 -0.12961 0.000001000.00000 75 A48 -0.00607 -0.01531 0.000001000.00000 76 A49 0.00733 -0.02040 0.000001000.00000 77 A50 0.17144 -0.11502 0.000001000.00000 78 A51 -0.01816 -0.01237 0.000001000.00000 79 A52 -0.00784 -0.02651 0.000001000.00000 80 A53 0.04519 -0.02203 0.000001000.00000 81 A54 0.11498 -0.05551 0.000001000.00000 82 A55 0.01321 -0.03197 0.000001000.00000 83 A56 0.03440 -0.01594 0.000001000.00000 84 A57 0.10430 -0.04515 0.000001000.00000 85 D1 0.00323 -0.01720 0.000001000.00000 86 D2 0.18859 -0.18318 0.000001000.00000 87 D3 -0.18568 0.16773 0.000001000.00000 88 D4 -0.00032 0.00176 0.000001000.00000 89 D5 -0.11578 0.11823 0.000001000.00000 90 D6 0.10000 -0.09315 0.000001000.00000 91 D7 -0.00207 -0.01060 0.000001000.00000 92 D8 0.00268 -0.01624 0.000001000.00000 93 D9 -0.18453 0.17050 0.000001000.00000 94 D10 -0.17978 0.16486 0.000001000.00000 95 D11 0.13701 -0.11104 0.000001000.00000 96 D12 -0.07509 0.07883 0.000001000.00000 97 D13 0.00250 0.00765 0.000001000.00000 98 D14 -0.00376 0.01121 0.000001000.00000 99 D15 0.18500 -0.15538 0.000001000.00000 100 D16 0.17873 -0.15182 0.000001000.00000 101 D17 0.00135 -0.01226 0.000001000.00000 102 D18 0.02358 -0.01914 0.000001000.00000 103 D19 0.02081 -0.02087 0.000001000.00000 104 D20 -0.00916 0.01611 0.000001000.00000 105 D21 -0.03533 0.02126 0.000001000.00000 106 D22 -0.03656 0.02417 0.000001000.00000 107 D23 0.00370 0.01532 0.000001000.00000 108 D24 0.00013 0.02005 0.000001000.00000 109 D25 -0.00378 -0.01436 0.000001000.00000 110 D26 0.00083 -0.01769 0.000001000.00000 111 D27 0.00561 0.01784 0.000001000.00000 112 D28 0.00853 0.00691 0.000001000.00000 113 D29 0.00633 0.00417 0.000001000.00000 114 D30 -0.01490 0.03677 0.000001000.00000 115 D31 -0.01198 0.02583 0.000001000.00000 116 D32 -0.01418 0.02309 0.000001000.00000 117 D33 0.15047 -0.07929 0.000001000.00000 118 D34 0.15339 -0.09023 0.000001000.00000 119 D35 0.15119 -0.09297 0.000001000.00000 120 D36 -0.06921 0.06517 0.000001000.00000 121 D37 -0.05767 0.05382 0.000001000.00000 122 D38 -0.00137 -0.00149 0.000001000.00000 123 D39 0.01017 -0.01284 0.000001000.00000 124 D40 -0.17341 0.11299 0.000001000.00000 125 D41 -0.16188 0.10164 0.000001000.00000 126 D42 -0.03367 0.01547 0.000001000.00000 127 D43 -0.03611 0.01004 0.000001000.00000 128 D44 -0.03318 0.00086 0.000001000.00000 129 D45 0.01118 -0.00843 0.000001000.00000 130 D46 0.00874 -0.01386 0.000001000.00000 131 D47 0.01167 -0.02304 0.000001000.00000 132 D48 -0.15268 0.09496 0.000001000.00000 133 D49 -0.15512 0.08953 0.000001000.00000 134 D50 -0.15219 0.08035 0.000001000.00000 135 D51 0.08479 -0.05784 0.000001000.00000 136 D52 0.09725 -0.07577 0.000001000.00000 137 D53 -0.00828 0.00910 0.000001000.00000 138 D54 0.00418 -0.00883 0.000001000.00000 139 D55 0.16184 -0.09205 0.000001000.00000 140 D56 0.17430 -0.10997 0.000001000.00000 141 D57 0.00101 -0.00361 0.000001000.00000 142 D58 0.00500 0.00221 0.000001000.00000 143 D59 -0.00174 0.00871 0.000001000.00000 144 D60 0.00415 -0.01588 0.000001000.00000 145 D61 0.00814 -0.01006 0.000001000.00000 146 D62 0.00140 -0.00356 0.000001000.00000 147 D63 -0.00262 -0.00940 0.000001000.00000 148 D64 0.00137 -0.00358 0.000001000.00000 149 D65 -0.00537 0.00292 0.000001000.00000 150 D66 0.00089 -0.00750 0.000001000.00000 151 D67 -0.00935 0.00766 0.000001000.00000 152 D68 0.01037 -0.01650 0.000001000.00000 153 D69 0.00012 -0.00134 0.000001000.00000 154 D70 0.21559 -0.16812 0.000001000.00000 155 D71 0.02668 0.01682 0.000001000.00000 156 D72 -0.21071 0.14990 0.000001000.00000 157 D73 -0.02535 -0.01607 0.000001000.00000 158 D74 0.00165 -0.00101 0.000001000.00000 159 D75 0.02921 0.00888 0.000001000.00000 160 D76 0.03396 0.00324 0.000001000.00000 161 D77 0.00482 -0.00913 0.000001000.00000 162 D78 0.00995 -0.00054 0.000001000.00000 163 D79 0.02757 -0.00667 0.000001000.00000 164 D80 -0.00151 -0.02311 0.000001000.00000 165 D81 0.00362 -0.01452 0.000001000.00000 166 D82 0.02125 -0.02065 0.000001000.00000 167 D83 -0.02900 -0.00519 0.000001000.00000 168 D84 -0.02386 0.00340 0.000001000.00000 169 D85 -0.00624 -0.00273 0.000001000.00000 170 D86 -0.00694 -0.01297 0.000001000.00000 171 D87 -0.01320 -0.00941 0.000001000.00000 172 D88 -0.00873 0.01238 0.000001000.00000 173 D89 -0.01316 0.00240 0.000001000.00000 174 D90 -0.02810 0.00862 0.000001000.00000 175 D91 -0.01684 0.02872 0.000001000.00000 176 D92 -0.02127 0.01874 0.000001000.00000 177 D93 -0.03621 0.02495 0.000001000.00000 178 D94 0.01951 0.00669 0.000001000.00000 179 D95 0.01508 -0.00330 0.000001000.00000 180 D96 0.00014 0.00292 0.000001000.00000 181 D97 -0.00330 -0.00450 0.000001000.00000 182 D98 -0.00037 -0.01544 0.000001000.00000 183 D99 -0.00258 -0.01818 0.000001000.00000 184 D100 -0.05916 0.05719 0.000001000.00000 185 D101 -0.04763 0.04584 0.000001000.00000 186 D102 -0.01798 0.03600 0.000001000.00000 187 D103 -0.02042 0.03057 0.000001000.00000 188 D104 -0.01750 0.02138 0.000001000.00000 189 D105 0.06653 -0.04954 0.000001000.00000 190 D106 0.07899 -0.06747 0.000001000.00000 RFO step: Lambda0=4.536824197D-05 Lambda=-9.65674550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02171473 RMS(Int)= 0.00035792 Iteration 2 RMS(Cart)= 0.00039727 RMS(Int)= 0.00019722 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67055 -0.00768 0.00000 -0.02175 -0.02147 2.64908 R2 2.06031 -0.00008 0.00000 -0.00016 0.00011 2.06042 R3 2.81678 -0.00495 0.00000 -0.01470 -0.01464 2.80214 R4 2.06392 -0.00008 0.00000 -0.00088 -0.00080 2.06312 R5 2.82381 -0.00486 0.00000 -0.01537 -0.01533 2.80848 R6 4.23368 0.00513 0.00000 0.12891 0.12876 4.36244 R7 4.20876 0.00524 0.00000 0.12874 0.12871 4.33747 R8 2.67415 -0.00656 0.00000 -0.01933 -0.01945 2.65470 R9 2.67027 -0.00658 0.00000 -0.01896 -0.01909 2.65117 R10 2.30928 -0.00526 0.00000 -0.00648 -0.00648 2.30280 R11 2.30909 -0.00524 0.00000 -0.00645 -0.00645 2.30264 R12 2.08427 -0.00026 0.00000 -0.00103 -0.00103 2.08324 R13 2.81736 -0.00071 0.00000 -0.00174 -0.00176 2.81560 R14 2.63496 -0.00206 0.00000 -0.00562 -0.00566 2.62930 R15 2.08590 -0.00030 0.00000 -0.00134 -0.00134 2.08455 R16 2.82059 -0.00087 0.00000 -0.00247 -0.00250 2.81808 R17 2.63841 -0.00210 0.00000 -0.00608 -0.00609 2.63231 R18 2.12345 -0.00016 0.00000 -0.00126 -0.00126 2.12219 R19 2.12675 0.00009 0.00000 0.00068 0.00068 2.12742 R20 2.87614 -0.00098 0.00000 -0.00062 -0.00068 2.87545 R21 2.12620 0.00009 0.00000 0.00056 0.00056 2.12676 R22 2.12346 -0.00013 0.00000 -0.00107 -0.00107 2.12239 R23 2.07999 -0.00016 0.00000 -0.00050 -0.00050 2.07949 R24 2.64072 -0.00139 0.00000 0.00031 0.00025 2.64097 R25 2.07958 -0.00015 0.00000 -0.00026 -0.00026 2.07932 R26 4.09630 0.00205 0.00000 0.01668 0.01675 4.11305 R27 4.00593 0.00280 0.00000 0.03368 0.03370 4.03963 A1 2.22751 -0.00001 0.00000 -0.00816 -0.00890 2.21861 A2 1.87165 -0.00046 0.00000 -0.00251 -0.00268 1.86897 A3 2.11267 0.00016 0.00000 0.00190 0.00252 2.11519 A4 2.22932 -0.00014 0.00000 -0.01198 -0.01280 2.21653 A5 1.86601 -0.00046 0.00000 -0.00163 -0.00169 1.86432 A6 2.09755 0.00029 0.00000 0.00535 0.00604 2.10359 A7 1.25674 -0.00120 0.00000 -0.04764 -0.04750 1.20924 A8 1.22271 -0.00087 0.00000 -0.03867 -0.03872 1.18399 A9 1.88697 -0.00153 0.00000 -0.00685 -0.00692 1.88005 A10 1.89935 0.00124 0.00000 0.00569 0.00584 1.90519 A11 2.35367 0.00004 0.00000 -0.00040 -0.00047 2.35319 A12 2.03014 -0.00128 0.00000 -0.00529 -0.00536 2.02478 A13 1.90078 0.00120 0.00000 0.00531 0.00542 1.90620 A14 2.34897 0.00016 0.00000 0.00058 0.00052 2.34949 A15 2.03332 -0.00136 0.00000 -0.00583 -0.00589 2.02744 A16 1.48917 -0.00055 0.00000 -0.02596 -0.02590 1.46327 A17 1.43699 -0.00019 0.00000 -0.00513 -0.00497 1.43202 A18 2.14533 0.00019 0.00000 0.00649 0.00625 2.15158 A19 2.02802 -0.00019 0.00000 -0.00035 -0.00075 2.02727 A20 2.07777 0.00008 0.00000 0.00864 0.00872 2.08650 A21 2.09434 0.00031 0.00000 0.00190 0.00191 2.09625 A22 1.45552 -0.00008 0.00000 -0.01432 -0.01431 1.44120 A23 1.46707 -0.00041 0.00000 -0.00940 -0.00929 1.45778 A24 2.16756 -0.00013 0.00000 -0.00178 -0.00191 2.16565 A25 2.02022 -0.00015 0.00000 0.00151 0.00116 2.02138 A26 2.07505 0.00001 0.00000 0.00780 0.00779 2.08284 A27 2.09498 0.00039 0.00000 0.00230 0.00229 2.09727 A28 1.92032 0.00012 0.00000 0.00166 0.00166 1.92198 A29 1.87811 0.00009 0.00000 -0.00157 -0.00159 1.87652 A30 1.98311 -0.00042 0.00000 -0.00125 -0.00125 1.98186 A31 1.85365 -0.00003 0.00000 0.00111 0.00112 1.85477 A32 1.90961 0.00010 0.00000 0.00411 0.00408 1.91369 A33 1.91440 0.00016 0.00000 -0.00404 -0.00403 1.91037 A34 1.98504 -0.00046 0.00000 -0.00203 -0.00205 1.98299 A35 1.87807 0.00010 0.00000 -0.00020 -0.00021 1.87786 A36 1.91922 0.00015 0.00000 0.00092 0.00092 1.92014 A37 1.91507 0.00019 0.00000 -0.00384 -0.00382 1.91125 A38 1.90712 0.00010 0.00000 0.00455 0.00453 1.91165 A39 1.85469 -0.00004 0.00000 0.00065 0.00066 1.85534 A40 2.10490 0.00013 0.00000 0.00269 0.00268 2.10759 A41 2.06649 -0.00015 0.00000 -0.00216 -0.00218 2.06431 A42 2.10006 -0.00005 0.00000 -0.00159 -0.00160 2.09846 A43 2.06287 -0.00008 0.00000 -0.00023 -0.00022 2.06265 A44 2.10552 0.00011 0.00000 0.00180 0.00180 2.10732 A45 2.10113 -0.00009 0.00000 -0.00212 -0.00213 2.09901 A46 1.88644 0.00015 0.00000 -0.00407 -0.00420 1.88223 A47 1.38606 0.00171 0.00000 0.05833 0.05864 1.44470 A48 1.82889 -0.00121 0.00000 -0.03862 -0.03904 1.78985 A49 1.87434 0.00045 0.00000 0.00302 0.00305 1.87739 A50 1.41330 0.00145 0.00000 0.05133 0.05162 1.46493 A51 1.85768 -0.00134 0.00000 -0.04247 -0.04283 1.81485 A52 1.78046 -0.00080 0.00000 -0.03132 -0.03145 1.74901 A53 1.66771 -0.00038 0.00000 -0.01031 -0.01049 1.65722 A54 1.64756 0.00070 0.00000 0.01722 0.01744 1.66500 A55 1.76750 -0.00042 0.00000 -0.02242 -0.02245 1.74505 A56 1.68528 -0.00059 0.00000 -0.01450 -0.01464 1.67064 A57 1.66529 0.00045 0.00000 0.01066 0.01079 1.67609 D1 -0.04738 0.00010 0.00000 0.00367 0.00375 -0.04363 D2 -2.73724 0.00076 0.00000 0.02102 0.02071 -2.71653 D3 2.69402 -0.00071 0.00000 -0.01900 -0.01860 2.67543 D4 0.00416 -0.00005 0.00000 -0.00165 -0.00163 0.00253 D5 -1.82832 -0.00147 0.00000 -0.03842 -0.03818 -1.86650 D6 1.76255 -0.00044 0.00000 -0.01165 -0.01147 1.75108 D7 -0.00422 0.00011 0.00000 0.00679 0.00689 0.00267 D8 -3.13733 0.00011 0.00000 0.00669 0.00684 -3.13049 D9 2.76893 -0.00066 0.00000 -0.01677 -0.01691 2.75203 D10 -0.36417 -0.00067 0.00000 -0.01687 -0.01696 -0.38113 D11 1.83360 0.00167 0.00000 0.04223 0.04185 1.87545 D12 -1.81222 0.00074 0.00000 0.02051 0.02019 -1.79203 D13 -0.00280 -0.00004 0.00000 -0.00406 -0.00417 -0.00696 D14 3.12186 -0.00002 0.00000 0.00113 0.00091 3.12277 D15 -2.73354 0.00067 0.00000 0.01692 0.01714 -2.71641 D16 0.39111 0.00069 0.00000 0.02210 0.02222 0.41333 D17 -2.19781 0.00001 0.00000 0.00366 0.00331 -2.19450 D18 2.03891 0.00006 0.00000 -0.00184 -0.00208 2.03683 D19 -0.07151 -0.00023 0.00000 -0.00219 -0.00247 -0.07398 D20 2.23369 0.00001 0.00000 -0.00415 -0.00379 2.22989 D21 -2.00996 -0.00005 0.00000 0.00162 0.00184 -2.00812 D22 0.12846 0.00010 0.00000 -0.00301 -0.00270 0.12577 D23 0.00245 -0.00014 0.00000 -0.00934 -0.00947 -0.00702 D24 3.13733 -0.00013 0.00000 -0.00925 -0.00942 3.12791 D25 0.00014 0.00011 0.00000 0.00833 0.00847 0.00861 D26 -3.12797 0.00008 0.00000 0.00415 0.00439 -3.12358 D27 0.55270 0.00022 0.00000 0.00327 0.00345 0.55615 D28 2.56504 0.00030 0.00000 0.00458 0.00476 2.56980 D29 -1.59513 0.00030 0.00000 -0.00246 -0.00225 -1.59738 D30 -0.85952 0.00091 0.00000 0.03532 0.03532 -0.82420 D31 1.15283 0.00098 0.00000 0.03664 0.03663 1.18946 D32 -3.00735 0.00098 0.00000 0.02960 0.02963 -2.97772 D33 2.71240 0.00039 0.00000 0.00823 0.00822 2.72062 D34 -1.55844 0.00047 0.00000 0.00954 0.00954 -1.54891 D35 0.56457 0.00047 0.00000 0.00250 0.00253 0.56710 D36 -1.78933 0.00003 0.00000 0.00327 0.00332 -1.78601 D37 1.18878 -0.00046 0.00000 -0.00428 -0.00425 1.18453 D38 0.03255 -0.00054 0.00000 -0.02133 -0.02135 0.01120 D39 3.01065 -0.00103 0.00000 -0.02887 -0.02892 2.98173 D40 2.73167 -0.00008 0.00000 0.00429 0.00429 2.73596 D41 -0.57341 -0.00056 0.00000 -0.00326 -0.00328 -0.57669 D42 1.66455 -0.00066 0.00000 -0.00854 -0.00864 1.65591 D43 -2.49354 -0.00065 0.00000 -0.01487 -0.01494 -2.50849 D44 -0.48057 -0.00057 0.00000 -0.01373 -0.01380 -0.49437 D45 3.05578 -0.00093 0.00000 -0.02976 -0.02980 3.02598 D46 -1.10232 -0.00092 0.00000 -0.03609 -0.03610 -1.13842 D47 0.91065 -0.00084 0.00000 -0.03495 -0.03496 0.87570 D48 -0.54034 -0.00036 0.00000 -0.00108 -0.00110 -0.54144 D49 1.58475 -0.00034 0.00000 -0.00741 -0.00740 1.57735 D50 -2.68546 -0.00026 0.00000 -0.00626 -0.00625 -2.69172 D51 -1.24030 0.00084 0.00000 0.01352 0.01347 -1.22683 D52 1.72512 0.00040 0.00000 0.00986 0.00978 1.73490 D53 -3.02891 0.00104 0.00000 0.02853 0.02859 -3.00031 D54 -0.06349 0.00060 0.00000 0.02487 0.02491 -0.03858 D55 0.58130 0.00048 0.00000 0.00063 0.00065 0.58195 D56 -2.73646 0.00004 0.00000 -0.00304 -0.00304 -2.73950 D57 -0.01869 -0.00005 0.00000 -0.00018 -0.00017 -0.01886 D58 -2.12311 0.00000 0.00000 0.00423 0.00421 -2.11890 D59 2.13305 -0.00012 0.00000 0.00302 0.00301 2.13606 D60 -2.17238 0.00001 0.00000 -0.00455 -0.00453 -2.17691 D61 2.00639 0.00006 0.00000 -0.00014 -0.00015 2.00624 D62 -0.02064 -0.00005 0.00000 -0.00135 -0.00135 -0.02199 D63 2.08399 -0.00010 0.00000 -0.00594 -0.00591 2.07808 D64 -0.02043 -0.00005 0.00000 -0.00153 -0.00153 -0.02196 D65 -2.04746 -0.00016 0.00000 -0.00274 -0.00273 -2.05019 D66 -0.01240 0.00006 0.00000 0.00180 0.00181 -0.01059 D67 -2.97827 0.00048 0.00000 0.00505 0.00507 -2.97321 D68 2.96618 -0.00041 0.00000 -0.00530 -0.00531 2.96087 D69 0.00030 0.00001 0.00000 -0.00206 -0.00205 -0.00175 D70 1.55797 0.00231 0.00000 0.06917 0.06912 1.62709 D71 -1.98381 0.00150 0.00000 0.04650 0.04677 -1.93704 D72 -1.62592 -0.00225 0.00000 -0.06664 -0.06651 -1.69242 D73 1.96740 -0.00159 0.00000 -0.04928 -0.04954 1.91786 D74 -0.02057 -0.00004 0.00000 -0.00114 -0.00113 -0.02171 D75 -2.00633 0.00070 0.00000 0.03037 0.03013 -1.97620 D76 1.14375 0.00069 0.00000 0.03027 0.03008 1.17383 D77 -3.10795 0.00014 0.00000 -0.00195 -0.00173 -3.10968 D78 1.11043 0.00063 0.00000 0.00849 0.00846 1.11890 D79 -0.99703 0.00026 0.00000 0.00534 0.00539 -0.99164 D80 0.97048 -0.00031 0.00000 -0.00896 -0.00903 0.96145 D81 -1.09432 0.00018 0.00000 0.00148 0.00116 -1.09316 D82 3.08140 -0.00019 0.00000 -0.00167 -0.00192 3.07949 D83 -1.11621 -0.00089 0.00000 -0.02497 -0.02438 -1.14059 D84 3.10217 -0.00040 0.00000 -0.01452 -0.01419 3.08799 D85 0.99471 -0.00077 0.00000 -0.01767 -0.01726 0.97745 D86 1.99644 -0.00037 0.00000 -0.02127 -0.02087 1.97556 D87 -1.16209 -0.00035 0.00000 -0.01609 -0.01579 -1.17789 D88 -3.13835 -0.00013 0.00000 0.00230 0.00203 -3.13632 D89 -1.07960 -0.00055 0.00000 -0.00556 -0.00563 -1.08524 D90 1.03449 -0.00017 0.00000 -0.00378 -0.00395 1.03054 D91 -0.92460 0.00014 0.00000 0.00383 0.00399 -0.92061 D92 1.13415 -0.00029 0.00000 -0.00404 -0.00367 1.13048 D93 -3.03495 0.00009 0.00000 -0.00226 -0.00198 -3.03693 D94 1.15127 0.00082 0.00000 0.02298 0.02245 1.17372 D95 -3.07317 0.00040 0.00000 0.01512 0.01478 -3.05838 D96 -0.95908 0.00078 0.00000 0.01690 0.01647 -0.94261 D97 0.99600 -0.00025 0.00000 -0.00609 -0.00623 0.98977 D98 3.00834 -0.00018 0.00000 -0.00477 -0.00492 3.00342 D99 -1.15183 -0.00018 0.00000 -0.01181 -0.01192 -1.16376 D100 -1.82361 -0.00005 0.00000 0.00284 0.00281 -1.82080 D101 1.15449 -0.00054 0.00000 -0.00470 -0.00476 1.14974 D102 1.20756 -0.00010 0.00000 0.00315 0.00317 1.21074 D103 -2.95053 -0.00009 0.00000 -0.00318 -0.00313 -2.95366 D104 -0.93756 -0.00001 0.00000 -0.00204 -0.00198 -0.93954 D105 -1.17794 0.00082 0.00000 0.01070 0.01080 -1.16714 D106 1.78748 0.00039 0.00000 0.00704 0.00711 1.79460 Item Value Threshold Converged? Maximum Force 0.007677 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.114737 0.001800 NO RMS Displacement 0.021870 0.001200 NO Predicted change in Energy=-3.497704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460998 -1.353401 0.186074 2 6 0 1.653609 -1.199127 -1.193867 3 1 0 0.842800 -2.100429 0.684660 4 1 0 1.244830 -1.826371 -1.988470 5 8 0 3.521293 -0.255253 -0.112009 6 6 0 2.640843 -0.759293 0.859709 7 6 0 2.958625 -0.510577 -1.371556 8 8 0 3.611984 -0.150275 -2.334916 9 8 0 2.993294 -0.629498 2.018970 10 6 0 -0.149305 -0.018549 0.788066 11 6 0 0.219279 0.224722 -1.890308 12 1 0 -0.169087 -0.213046 1.872994 13 1 0 -1.253410 -1.789931 0.263197 14 1 0 0.474569 0.244192 -2.963281 15 6 0 -1.194903 -0.705157 -0.021412 16 1 0 -2.188238 -0.252728 0.254237 17 6 0 -0.980552 -0.580988 -1.522736 18 1 0 -1.877604 -0.088364 -1.990950 19 1 0 -0.909940 -1.605308 -1.977902 20 6 0 0.455063 1.139745 0.309540 21 1 0 0.922060 1.857546 1.000621 22 6 0 0.639350 1.269024 -1.069753 23 1 0 1.250970 2.090033 -1.472972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401833 0.000000 3 H 1.090325 2.235760 0.000000 4 H 2.235859 1.091754 2.717050 0.000000 5 O 2.353635 2.355751 3.348684 3.342424 0.000000 6 C 1.482830 2.320616 2.249944 3.346584 1.404808 7 C 2.319363 1.486183 3.351472 2.246995 1.402941 8 O 3.525570 2.497462 4.537546 2.921085 2.227232 9 O 2.496293 3.527259 2.927225 4.533123 2.227087 10 C 2.176534 2.927853 2.308504 3.594577 3.786748 11 C 2.888546 2.137680 3.524992 2.295293 3.781008 12 H 2.608311 3.701380 2.449136 4.417338 4.190575 13 H 2.750366 3.304972 2.160587 3.363411 5.029295 14 H 3.666575 2.569850 4.352047 2.414702 4.202585 15 C 2.741729 3.119724 2.568571 3.328473 4.738473 16 H 3.812223 4.213367 3.575815 4.392270 5.721266 17 C 3.078607 2.725629 3.241283 2.592337 4.728939 18 H 4.181628 3.786634 4.313687 3.573551 5.718948 19 H 3.219875 2.711361 3.225908 2.166106 4.994000 20 C 2.691269 3.027717 3.284781 3.834374 3.394922 21 H 3.356207 3.833301 3.971358 4.755007 3.529572 22 C 3.021476 2.671310 3.804283 3.285135 3.397983 23 H 3.828026 3.325447 4.730958 3.950189 3.536517 6 7 8 9 10 6 C 0.000000 7 C 2.267462 0.000000 8 O 3.394060 1.218507 0.000000 9 O 1.218587 3.392788 4.423659 0.000000 10 C 2.887691 3.816450 4.890569 3.429914 0.000000 11 C 3.794054 2.883363 3.442200 4.869015 2.714539 12 H 3.036583 4.516437 5.657467 3.193022 1.102401 13 H 4.072253 4.695785 5.754191 4.739603 2.152284 14 H 4.507213 3.045291 3.223944 5.650675 3.811936 15 C 3.936019 4.371789 5.363427 4.659386 1.489953 16 H 4.893182 5.403691 6.352698 5.486758 2.120627 17 C 4.338472 3.942706 4.683645 5.323297 2.519348 18 H 5.384493 4.893978 5.500702 6.332293 3.273350 19 H 4.623401 4.065942 4.763652 5.671193 3.278254 20 C 2.947315 3.437655 4.315489 3.534826 1.391364 21 H 3.133994 3.922095 4.732108 3.392998 2.170884 22 C 3.441346 2.938895 3.528682 4.322690 2.394016 23 H 3.935963 3.112804 3.366944 4.756596 3.393993 11 12 13 14 15 11 C 0.000000 12 H 3.808531 0.000000 13 H 3.296244 2.500754 0.000000 14 H 1.103097 4.900297 4.187329 0.000000 15 C 2.521380 2.209806 1.123013 3.513260 0.000000 16 H 3.259320 2.588227 1.799160 4.205935 1.125784 17 C 1.491265 3.510675 2.173833 2.207593 1.521624 18 H 2.122515 4.226658 2.892425 2.566854 2.173843 19 H 2.152166 4.161328 2.274770 2.511670 2.172401 20 C 2.394200 2.159628 3.391759 3.393192 2.497115 21 H 3.393743 2.497796 4.310517 4.302985 3.477576 22 C 1.392960 3.392618 3.836209 2.159371 2.891521 23 H 2.172083 4.303048 4.933592 2.496187 3.987783 16 17 18 19 20 16 H 0.000000 17 C 2.173451 0.000000 18 H 2.272525 1.125435 0.000000 19 H 2.906193 1.123118 1.799351 0.000000 20 C 2.988156 2.894676 3.498834 3.825041 0.000000 21 H 3.832010 3.991705 4.535877 4.921299 1.100417 22 C 3.473317 2.500364 3.004357 3.389221 1.397542 23 H 4.505545 3.480880 3.847297 4.310457 2.171144 21 22 23 21 H 0.000000 22 C 2.170883 0.000000 23 H 2.506172 1.100328 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 -0.274527 0.691667 -0.982487 2 6 0 -0.291517 -0.710031 -0.972983 3 1 0 0.223338 1.338748 -1.705138 4 1 0 0.159944 -1.377559 -1.709541 5 8 0 -2.197845 0.025561 0.199355 6 6 0 -1.477794 1.146916 -0.245139 7 6 0 -1.511602 -1.120245 -0.230111 8 8 0 -2.018472 -2.189985 0.058851 9 8 0 -1.953434 2.233135 0.035660 10 6 0 1.348830 1.347764 0.310396 11 6 0 1.316876 -1.366327 0.272819 12 1 0 1.226360 2.440972 0.238394 13 1 0 2.371836 1.152551 -1.573132 14 1 0 1.191677 -2.458932 0.187021 15 6 0 2.428232 0.751346 -0.525748 16 1 0 3.413213 1.100318 -0.106919 17 6 0 2.401741 -0.769696 -0.558428 18 1 0 3.381832 -1.170892 -0.177552 19 1 0 2.308968 -1.120842 -1.621200 20 6 0 0.892961 0.679334 1.442332 21 1 0 0.402771 1.228004 2.260619 22 6 0 0.882274 -0.718079 1.426609 23 1 0 0.385224 -1.277954 2.232961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703909 0.8398422 0.6395717 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 421.7961760847 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= 12.495152 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.383580 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.151D-01 DiagD=F ESCF= -1.265045 Diff=-0.881D+00 RMSDP= 0.242D-02. It= 4 PL= 0.438D-02 DiagD=F ESCF= -1.402824 Diff=-0.138D+00 RMSDP= 0.307D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.363474 Diff= 0.394D-01 RMSDP= 0.149D-03. It= 6 PL= 0.890D-03 DiagD=F ESCF= -1.363968 Diff=-0.494D-03 RMSDP= 0.180D-03. It= 7 PL= 0.159D-03 DiagD=F ESCF= -1.364409 Diff=-0.441D-03 RMSDP= 0.329D-04. It= 8 PL= 0.879D-04 DiagD=F ESCF= -1.364222 Diff= 0.187D-03 RMSDP= 0.242D-04. 3-point extrapolation. It= 9 PL= 0.609D-04 DiagD=F ESCF= -1.364231 Diff=-0.954D-05 RMSDP= 0.511D-04. It= 10 PL= 0.209D-03 DiagD=F ESCF= -1.364238 Diff=-0.686D-05 RMSDP= 0.298D-04. It= 11 PL= 0.726D-04 DiagD=F ESCF= -1.364225 Diff= 0.128D-04 RMSDP= 0.221D-04. It= 12 PL= 0.475D-04 DiagD=F ESCF= -1.364233 Diff=-0.787D-05 RMSDP= 0.531D-04. It= 13 PL= 0.739D-05 DiagD=F ESCF= -1.364260 Diff=-0.274D-04 RMSDP= 0.324D-05. It= 14 PL= 0.648D-05 DiagD=F ESCF= -1.364243 Diff= 0.177D-04 RMSDP= 0.241D-05. 3-point extrapolation. It= 15 PL= 0.432D-05 DiagD=F ESCF= -1.364243 Diff=-0.919D-07 RMSDP= 0.504D-05. It= 16 PL= 0.155D-04 DiagD=F ESCF= -1.364243 Diff=-0.687D-07 RMSDP= 0.295D-05. It= 17 PL= 0.504D-05 DiagD=F ESCF= -1.364243 Diff= 0.129D-06 RMSDP= 0.221D-05. It= 18 PL= 0.379D-05 DiagD=F ESCF= -1.364243 Diff=-0.776D-07 RMSDP= 0.603D-05. It= 19 PL= 0.652D-06 DiagD=F ESCF= -1.364243 Diff=-0.338D-06 RMSDP= 0.182D-06. It= 20 PL= 0.421D-06 DiagD=F ESCF= -1.364243 Diff= 0.237D-06 RMSDP= 0.131D-06. It= 21 PL= 0.250D-06 DiagD=F ESCF= -1.364243 Diff=-0.249D-09 RMSDP= 0.199D-06. It= 22 PL= 0.100D-06 DiagD=F ESCF= -1.364243 Diff=-0.478D-09 RMSDP= 0.481D-07. Energy= -0.050135986188 NIter= 23. Dipole moment= 2.357996 -0.039013 -0.718928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004612117 -0.003533950 0.002369276 2 6 -0.002354798 -0.004098579 -0.003489933 3 1 0.002469513 -0.004717047 0.000362525 4 1 0.002249154 -0.004284276 -0.000343925 5 8 0.004457545 0.002161172 0.001012256 6 6 -0.000955673 0.000378747 0.003686125 7 6 -0.000264147 0.001148063 -0.003870182 8 8 0.002663307 0.001491800 -0.004777323 9 8 0.001212226 0.000240289 0.005537470 10 6 -0.002738926 0.007520943 0.000873836 11 6 -0.003562588 0.008599747 -0.001291317 12 1 0.001072621 -0.001459731 -0.000176258 13 1 -0.000279959 0.000083286 0.000304635 14 1 0.001041172 -0.001338877 0.000208038 15 6 0.000310266 -0.000819067 0.000165969 16 1 0.000008299 0.000410825 -0.000248413 17 6 0.000531440 -0.000849343 -0.000207255 18 1 -0.000127750 0.000414510 0.000415446 19 1 -0.000222768 0.000166673 -0.000483658 20 6 -0.000566481 -0.001015995 0.001969315 21 1 -0.000116251 0.000160288 0.000151100 22 6 0.000078179 -0.000973055 -0.001966464 23 1 -0.000292265 0.000313578 -0.000201262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008599747 RMS 0.002465572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006653014 RMS 0.001279301 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.10243 0.00418 0.00736 0.00738 0.00889 Eigenvalues --- 0.01000 0.01484 0.02014 0.02194 0.02268 Eigenvalues --- 0.02682 0.02991 0.03387 0.03640 0.03971 Eigenvalues --- 0.04822 0.05075 0.05124 0.05363 0.05784 Eigenvalues --- 0.06283 0.06575 0.06886 0.07788 0.08277 Eigenvalues --- 0.08433 0.08488 0.08630 0.09045 0.10288 Eigenvalues --- 0.11464 0.12285 0.12825 0.14130 0.15611 Eigenvalues --- 0.15813 0.19086 0.20824 0.24937 0.24999 Eigenvalues --- 0.27424 0.30369 0.31238 0.31658 0.32236 Eigenvalues --- 0.32324 0.32719 0.32726 0.33225 0.34048 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34307 Eigenvalues --- 0.34802 0.35449 0.36574 0.38773 0.44332 Eigenvalues --- 0.49155 0.87392 0.889241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12621 0.00424 0.01488 0.00062 0.02135 R6 R7 R8 R9 R10 1 0.15435 0.15091 0.00623 0.00095 0.01764 R11 R12 R13 R14 R15 1 0.01815 -0.00565 -0.06586 -0.17235 -0.00795 R16 R17 R18 R19 R20 1 -0.06441 -0.16805 -0.00606 -0.00540 -0.02632 R21 R22 R23 R24 R25 1 -0.00497 -0.00564 0.00272 0.06904 0.00156 R26 R27 A1 A2 A3 1 0.44846 0.41418 0.05018 0.01623 0.00675 A4 A5 A6 A7 A8 1 0.04856 0.01824 0.00673 0.15243 0.13705 A9 A10 A11 A12 A13 1 -0.01850 -0.00654 0.03001 -0.02343 -0.00931 A14 A15 A16 A17 A18 1 0.02831 -0.01896 -0.01962 -0.00205 -0.08255 A19 A20 A21 A22 A23 1 0.00203 0.02302 0.01808 -0.02582 0.00347 A24 A25 A26 A27 A28 1 -0.07183 0.00052 0.02271 0.01754 -0.00022 A29 A30 A31 A32 A33 1 -0.01056 0.01588 -0.00418 0.00252 -0.00506 A34 A35 A36 A37 A38 1 0.01124 -0.00720 0.00079 -0.00668 0.00521 A39 A40 A41 A42 A43 1 -0.00472 0.00233 0.01838 -0.02217 0.01766 A44 A45 A46 A47 A48 1 0.00315 -0.02330 -0.01731 -0.12626 -0.01873 A49 A50 A51 A52 A53 1 -0.02009 -0.11213 -0.01606 -0.02856 -0.02155 A54 A55 A56 A57 D1 1 -0.05580 -0.03343 -0.01586 -0.04579 -0.01714 D2 D3 D4 D5 D6 1 -0.18001 0.16444 0.00157 0.11186 -0.09680 D7 D8 D9 D10 D11 1 -0.01025 -0.01592 0.17084 0.16516 -0.10401 D12 D13 D14 D15 D16 1 0.08358 0.00758 0.01184 -0.15583 -0.15157 D17 D18 D19 D20 D21 1 -0.01173 -0.01842 -0.02002 0.01472 0.01956 D22 D23 D24 D25 D26 1 0.02285 0.01504 0.01979 -0.01415 -0.01788 D27 D28 D29 D30 D31 1 0.01600 0.00506 0.00133 0.03990 0.02897 D32 D33 D34 D35 D36 1 0.02524 -0.07839 -0.08932 -0.09305 0.06565 D37 D38 D39 D40 D41 1 0.05385 -0.00386 -0.01566 0.11358 0.10178 D42 D43 D44 D45 D46 1 0.01689 0.01054 0.00137 -0.01064 -0.01700 D47 D48 D49 D50 D51 1 -0.02616 0.09525 0.08890 0.07973 -0.05728 D52 D53 D54 D55 D56 1 -0.07526 0.01182 -0.00616 -0.09238 -0.11036 D57 D58 D59 D60 D61 1 -0.00369 0.00280 0.00932 -0.01674 -0.01025 D62 D63 D64 D65 D66 1 -0.00373 -0.01024 -0.00376 0.00276 -0.00736 D67 D68 D69 D70 D71 1 0.00773 -0.01663 -0.00154 -0.16105 0.02053 D72 D73 D74 D75 D76 1 0.14279 -0.02008 -0.00112 0.01097 0.00529 D77 D78 D79 D80 D81 1 -0.00982 -0.00105 -0.00716 -0.02250 -0.01374 D82 D83 D84 D85 D86 1 -0.01984 -0.00652 0.00224 -0.00386 -0.01460 D87 D88 D89 D90 D91 1 -0.01034 0.01353 0.00325 0.00996 0.02716 D92 D93 D94 D95 D96 1 0.01688 0.02358 0.00840 -0.00188 0.00482 D97 D98 D99 D100 D101 1 -0.00342 -0.01435 -0.01808 0.05815 0.04635 D102 D103 D104 D105 D106 1 0.03543 0.02907 0.01990 -0.04954 -0.06752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07206 -0.12621 0.00248 -0.10243 2 R2 0.01468 0.00424 0.00738 0.00418 3 R3 0.00619 0.01488 -0.00065 0.00736 4 R4 0.01152 0.00062 0.00032 0.00738 5 R5 0.00576 0.02135 0.00160 0.00889 6 R6 0.19125 0.15435 -0.00016 0.01000 7 R7 0.18891 0.15091 -0.00015 0.01484 8 R8 -0.03059 0.00623 0.00013 0.02014 9 R9 -0.03079 0.00095 -0.00023 0.02194 10 R10 -0.00890 0.01764 0.00001 0.02268 11 R11 -0.00889 0.01815 0.00043 0.02682 12 R12 0.00660 -0.00565 0.00011 0.02991 13 R13 0.04003 -0.06586 -0.00019 0.03387 14 R14 0.03990 -0.17235 0.00005 0.03640 15 R15 0.00655 -0.00795 -0.00003 0.03971 16 R16 0.03919 -0.06441 -0.00016 0.04822 17 R17 0.03871 -0.16805 0.00019 0.05075 18 R18 0.01103 -0.00606 0.00032 0.05124 19 R19 0.01062 -0.00540 -0.00034 0.05363 20 R20 0.03031 -0.02632 -0.00010 0.05784 21 R21 0.01069 -0.00497 -0.00003 0.06283 22 R22 0.01103 -0.00564 -0.00081 0.06575 23 R23 -0.00243 0.00272 0.00046 0.06886 24 R24 -0.02422 0.06904 -0.00002 0.07788 25 R25 -0.00238 0.00156 -0.00015 0.08277 26 R26 -0.18618 0.44846 -0.00027 0.08433 27 R27 -0.15836 0.41418 -0.00001 0.08488 28 A1 -0.04689 0.05018 0.00075 0.08630 29 A2 -0.02028 0.01623 0.00170 0.09045 30 A3 -0.00941 0.00675 0.00038 0.10288 31 A4 -0.05829 0.04856 0.00030 0.11464 32 A5 -0.01946 0.01824 -0.00004 0.12285 33 A6 -0.00663 0.00673 0.00003 0.12825 34 A7 -0.17464 0.15243 -0.00020 0.14130 35 A8 -0.15891 0.13705 0.00003 0.15611 36 A9 0.01181 -0.01850 -0.00033 0.15813 37 A10 0.01408 -0.00654 -0.00007 0.19086 38 A11 0.01249 0.03001 -0.00111 0.20824 39 A12 -0.02660 -0.02343 0.00080 0.24937 40 A13 0.01389 -0.00931 -0.00001 0.24999 41 A14 0.01258 0.02831 0.00183 0.27424 42 A15 -0.02653 -0.01896 -0.00003 0.30369 43 A16 0.00212 -0.01962 -0.00034 0.31238 44 A17 0.04369 -0.00205 -0.00075 0.31658 45 A18 0.10655 -0.08255 0.00093 0.32236 46 A19 -0.01357 0.00203 0.00056 0.32324 47 A20 -0.00820 0.02302 0.00003 0.32719 48 A21 -0.04286 0.01808 0.00014 0.32726 49 A22 0.02917 -0.02582 0.00163 0.33225 50 A23 0.02852 0.00347 -0.00002 0.34048 51 A24 0.09396 -0.07183 -0.00002 0.34057 52 A25 -0.01435 0.00052 0.00017 0.34284 53 A26 -0.01244 0.02271 0.00007 0.34285 54 A27 -0.04081 0.01754 0.00006 0.34286 55 A28 0.00446 -0.00022 0.00058 0.34307 56 A29 0.00599 -0.01056 -0.00002 0.34802 57 A30 -0.02399 0.01588 -0.00013 0.35449 58 A31 -0.00181 -0.00418 -0.00235 0.36574 59 A32 0.00917 0.00252 0.01074 0.38773 60 A33 0.00752 -0.00506 0.00370 0.44332 61 A34 -0.02468 0.01124 0.00491 0.49155 62 A35 0.00592 -0.00720 0.00004 0.87392 63 A36 0.00501 0.00079 0.00854 0.88924 64 A37 0.00766 -0.00668 0.000001000.00000 65 A38 0.00945 0.00521 0.000001000.00000 66 A39 -0.00199 -0.00472 0.000001000.00000 67 A40 -0.00235 0.00233 0.000001000.00000 68 A41 -0.01608 0.01838 0.000001000.00000 69 A42 0.02048 -0.02217 0.000001000.00000 70 A43 -0.01698 0.01766 0.000001000.00000 71 A44 -0.00170 0.00315 0.000001000.00000 72 A45 0.02096 -0.02330 0.000001000.00000 73 A46 -0.01563 -0.01731 0.000001000.00000 74 A47 0.18189 -0.12626 0.000001000.00000 75 A48 -0.00096 -0.01873 0.000001000.00000 76 A49 0.00791 -0.02009 0.000001000.00000 77 A50 0.16962 -0.11213 0.000001000.00000 78 A51 -0.01246 -0.01606 0.000001000.00000 79 A52 -0.00240 -0.02856 0.000001000.00000 80 A53 0.04608 -0.02155 0.000001000.00000 81 A54 0.11310 -0.05580 0.000001000.00000 82 A55 0.01737 -0.03343 0.000001000.00000 83 A56 0.03598 -0.01586 0.000001000.00000 84 A57 0.10262 -0.04579 0.000001000.00000 85 D1 0.00450 -0.01714 0.000001000.00000 86 D2 0.19086 -0.18001 0.000001000.00000 87 D3 -0.18660 0.16444 0.000001000.00000 88 D4 -0.00024 0.00157 0.000001000.00000 89 D5 -0.11261 0.11186 0.000001000.00000 90 D6 0.10678 -0.09680 0.000001000.00000 91 D7 -0.00246 -0.01025 0.000001000.00000 92 D8 0.00263 -0.01592 0.000001000.00000 93 D9 -0.19060 0.17084 0.000001000.00000 94 D10 -0.18551 0.16516 0.000001000.00000 95 D11 0.13094 -0.10401 0.000001000.00000 96 D12 -0.08383 0.08358 0.000001000.00000 97 D13 0.00281 0.00758 0.000001000.00000 98 D14 -0.00435 0.01184 0.000001000.00000 99 D15 0.19103 -0.15583 0.000001000.00000 100 D16 0.18387 -0.15157 0.000001000.00000 101 D17 0.00055 -0.01173 0.000001000.00000 102 D18 0.02347 -0.01842 0.000001000.00000 103 D19 0.02134 -0.02002 0.000001000.00000 104 D20 -0.00834 0.01472 0.000001000.00000 105 D21 -0.03459 0.01956 0.000001000.00000 106 D22 -0.03700 0.02285 0.000001000.00000 107 D23 0.00412 0.01504 0.000001000.00000 108 D24 0.00028 0.01979 0.000001000.00000 109 D25 -0.00420 -0.01415 0.000001000.00000 110 D26 0.00123 -0.01788 0.000001000.00000 111 D27 0.00748 0.01600 0.000001000.00000 112 D28 0.01100 0.00506 0.000001000.00000 113 D29 0.00949 0.00133 0.000001000.00000 114 D30 -0.02117 0.03990 0.000001000.00000 115 D31 -0.01766 0.02897 0.000001000.00000 116 D32 -0.01917 0.02524 0.000001000.00000 117 D33 0.14981 -0.07839 0.000001000.00000 118 D34 0.15333 -0.08932 0.000001000.00000 119 D35 0.15182 -0.09305 0.000001000.00000 120 D36 -0.07434 0.06565 0.000001000.00000 121 D37 -0.05878 0.05385 0.000001000.00000 122 D38 0.00013 -0.00386 0.000001000.00000 123 D39 0.01569 -0.01566 0.000001000.00000 124 D40 -0.17823 0.11358 0.000001000.00000 125 D41 -0.16267 0.10178 0.000001000.00000 126 D42 -0.03546 0.01689 0.000001000.00000 127 D43 -0.03737 0.01054 0.000001000.00000 128 D44 -0.03383 0.00137 0.000001000.00000 129 D45 0.01535 -0.01064 0.000001000.00000 130 D46 0.01345 -0.01700 0.000001000.00000 131 D47 0.01699 -0.02616 0.000001000.00000 132 D48 -0.15397 0.09525 0.000001000.00000 133 D49 -0.15587 0.08890 0.000001000.00000 134 D50 -0.15233 0.07973 0.000001000.00000 135 D51 0.08462 -0.05728 0.000001000.00000 136 D52 0.10104 -0.07526 0.000001000.00000 137 D53 -0.01323 0.01182 0.000001000.00000 138 D54 0.00319 -0.00616 0.000001000.00000 139 D55 0.16279 -0.09238 0.000001000.00000 140 D56 0.17921 -0.11036 0.000001000.00000 141 D57 0.00139 -0.00369 0.000001000.00000 142 D58 0.00481 0.00280 0.000001000.00000 143 D59 -0.00254 0.00932 0.000001000.00000 144 D60 0.00584 -0.01674 0.000001000.00000 145 D61 0.00926 -0.01025 0.000001000.00000 146 D62 0.00191 -0.00373 0.000001000.00000 147 D63 -0.00150 -0.01024 0.000001000.00000 148 D64 0.00191 -0.00376 0.000001000.00000 149 D65 -0.00543 0.00276 0.000001000.00000 150 D66 0.00109 -0.00736 0.000001000.00000 151 D67 -0.01285 0.00773 0.000001000.00000 152 D68 0.01427 -0.01663 0.000001000.00000 153 D69 0.00033 -0.00154 0.000001000.00000 154 D70 0.21042 -0.16105 0.000001000.00000 155 D71 0.01932 0.02053 0.000001000.00000 156 D72 -0.20378 0.14279 0.000001000.00000 157 D73 -0.01742 -0.02008 0.000001000.00000 158 D74 0.00214 -0.00112 0.000001000.00000 159 D75 0.02294 0.01097 0.000001000.00000 160 D76 0.02803 0.00529 0.000001000.00000 161 D77 0.00544 -0.00982 0.000001000.00000 162 D78 0.00846 -0.00105 0.000001000.00000 163 D79 0.02675 -0.00716 0.000001000.00000 164 D80 0.00028 -0.02250 0.000001000.00000 165 D81 0.00330 -0.01374 0.000001000.00000 166 D82 0.02159 -0.01984 0.000001000.00000 167 D83 -0.02351 -0.00652 0.000001000.00000 168 D84 -0.02049 0.00224 0.000001000.00000 169 D85 -0.00220 -0.00386 0.000001000.00000 170 D86 -0.00166 -0.01460 0.000001000.00000 171 D87 -0.00881 -0.01034 0.000001000.00000 172 D88 -0.01053 0.01353 0.000001000.00000 173 D89 -0.01282 0.00325 0.000001000.00000 174 D90 -0.02929 0.00996 0.000001000.00000 175 D91 -0.01751 0.02716 0.000001000.00000 176 D92 -0.01980 0.01688 0.000001000.00000 177 D93 -0.03628 0.02358 0.000001000.00000 178 D94 0.01376 0.00840 0.000001000.00000 179 D95 0.01147 -0.00188 0.000001000.00000 180 D96 -0.00500 0.00482 0.000001000.00000 181 D97 -0.00246 -0.00342 0.000001000.00000 182 D98 0.00106 -0.01435 0.000001000.00000 183 D99 -0.00045 -0.01808 0.000001000.00000 184 D100 -0.06421 0.05815 0.000001000.00000 185 D101 -0.04866 0.04635 0.000001000.00000 186 D102 -0.01995 0.03543 0.000001000.00000 187 D103 -0.02186 0.02907 0.000001000.00000 188 D104 -0.01832 0.01990 0.000001000.00000 189 D105 0.06659 -0.04954 0.000001000.00000 190 D106 0.08301 -0.06752 0.000001000.00000 RFO step: Lambda0=5.980479885D-05 Lambda=-6.09143860D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.01995895 RMS(Int)= 0.00034082 Iteration 2 RMS(Cart)= 0.00039204 RMS(Int)= 0.00018405 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64908 0.00580 0.00000 0.01902 0.01933 2.66841 R2 2.06042 0.00037 0.00000 0.00283 0.00315 2.06356 R3 2.80214 0.00518 0.00000 0.01624 0.01630 2.81845 R4 2.06312 0.00036 0.00000 0.00216 0.00228 2.06540 R5 2.80848 0.00500 0.00000 0.01457 0.01460 2.82308 R6 4.36244 0.00364 0.00000 0.13008 0.12989 4.49233 R7 4.33747 0.00387 0.00000 0.13055 0.13049 4.46796 R8 2.65470 0.00646 0.00000 0.01828 0.01815 2.67286 R9 2.65117 0.00665 0.00000 0.01938 0.01924 2.67041 R10 2.30280 0.00564 0.00000 0.00637 0.00637 2.30917 R11 2.30264 0.00565 0.00000 0.00639 0.00639 2.30903 R12 2.08324 0.00006 0.00000 0.00000 0.00000 2.08324 R13 2.81560 0.00041 0.00000 0.00226 0.00223 2.81784 R14 2.62930 -0.00051 0.00000 -0.00006 -0.00009 2.62921 R15 2.08455 0.00001 0.00000 -0.00036 -0.00036 2.08419 R16 2.81808 0.00034 0.00000 0.00156 0.00152 2.81960 R17 2.63231 -0.00059 0.00000 -0.00081 -0.00083 2.63148 R18 2.12219 0.00001 0.00000 -0.00050 -0.00050 2.12168 R19 2.12742 0.00010 0.00000 0.00112 0.00112 2.12854 R20 2.87545 0.00102 0.00000 0.00392 0.00384 2.87929 R21 2.12676 0.00011 0.00000 0.00106 0.00106 2.12782 R22 2.12239 0.00003 0.00000 -0.00032 -0.00032 2.12206 R23 2.07949 0.00015 0.00000 0.00038 0.00038 2.07987 R24 2.64097 0.00262 0.00000 0.00570 0.00565 2.64662 R25 2.07932 0.00015 0.00000 0.00059 0.00059 2.07991 R26 4.11305 0.00165 0.00000 0.01321 0.01328 4.12633 R27 4.03963 0.00233 0.00000 0.03379 0.03384 4.07347 A1 2.21861 -0.00026 0.00000 -0.00981 -0.01050 2.20812 A2 1.86897 0.00077 0.00000 0.00200 0.00183 1.87081 A3 2.11519 -0.00050 0.00000 -0.00217 -0.00162 2.11357 A4 2.21653 -0.00025 0.00000 -0.01196 -0.01265 2.20388 A5 1.86432 0.00078 0.00000 0.00297 0.00289 1.86721 A6 2.10359 -0.00043 0.00000 0.00159 0.00223 2.10582 A7 1.20924 -0.00079 0.00000 -0.04993 -0.04976 1.15948 A8 1.18399 -0.00055 0.00000 -0.03971 -0.03971 1.14428 A9 1.88005 0.00150 0.00000 0.00697 0.00692 1.88697 A10 1.90519 -0.00154 0.00000 -0.00590 -0.00574 1.89945 A11 2.35319 0.00011 0.00000 -0.00010 -0.00019 2.35300 A12 2.02478 0.00142 0.00000 0.00595 0.00585 2.03063 A13 1.90620 -0.00151 0.00000 -0.00604 -0.00591 1.90029 A14 2.34949 0.00017 0.00000 0.00082 0.00075 2.35025 A15 2.02744 0.00135 0.00000 0.00520 0.00513 2.03257 A16 1.46327 -0.00065 0.00000 -0.02642 -0.02632 1.43696 A17 1.43202 0.00035 0.00000 -0.00214 -0.00198 1.43004 A18 2.15158 0.00013 0.00000 0.00760 0.00732 2.15890 A19 2.02727 0.00020 0.00000 0.00123 0.00088 2.02815 A20 2.08650 0.00045 0.00000 0.00861 0.00870 2.09520 A21 2.09625 -0.00056 0.00000 -0.00139 -0.00137 2.09488 A22 1.44120 -0.00039 0.00000 -0.01556 -0.01552 1.42569 A23 1.45778 0.00023 0.00000 -0.00715 -0.00706 1.45072 A24 2.16565 -0.00010 0.00000 -0.00062 -0.00078 2.16487 A25 2.02138 0.00021 0.00000 0.00311 0.00278 2.02416 A26 2.08284 0.00042 0.00000 0.00821 0.00821 2.09105 A27 2.09727 -0.00049 0.00000 -0.00099 -0.00098 2.09629 A28 1.92198 -0.00015 0.00000 0.00183 0.00183 1.92380 A29 1.87652 -0.00012 0.00000 -0.00294 -0.00296 1.87355 A30 1.98186 0.00035 0.00000 0.00045 0.00044 1.98230 A31 1.85477 0.00008 0.00000 0.00106 0.00108 1.85585 A32 1.91369 0.00015 0.00000 0.00518 0.00514 1.91883 A33 1.91037 -0.00035 0.00000 -0.00581 -0.00578 1.90459 A34 1.98299 0.00033 0.00000 -0.00014 -0.00015 1.98284 A35 1.87786 -0.00017 0.00000 -0.00181 -0.00181 1.87605 A36 1.92014 -0.00008 0.00000 0.00119 0.00118 1.92132 A37 1.91125 -0.00030 0.00000 -0.00582 -0.00579 1.90546 A38 1.91165 0.00012 0.00000 0.00578 0.00575 1.91741 A39 1.85534 0.00008 0.00000 0.00061 0.00062 1.85596 A40 2.10759 -0.00016 0.00000 0.00111 0.00112 2.10871 A41 2.06431 0.00020 0.00000 -0.00065 -0.00067 2.06364 A42 2.09846 -0.00001 0.00000 -0.00082 -0.00081 2.09765 A43 2.06265 0.00022 0.00000 0.00107 0.00105 2.06371 A44 2.10732 -0.00017 0.00000 0.00042 0.00043 2.10774 A45 2.09901 -0.00002 0.00000 -0.00105 -0.00105 2.09796 A46 1.88223 -0.00055 0.00000 -0.00661 -0.00672 1.87551 A47 1.44470 0.00106 0.00000 0.06092 0.06124 1.50593 A48 1.78985 -0.00080 0.00000 -0.03878 -0.03908 1.75077 A49 1.87739 -0.00046 0.00000 -0.00026 -0.00025 1.87714 A50 1.46493 0.00088 0.00000 0.05232 0.05257 1.51750 A51 1.81485 -0.00089 0.00000 -0.04374 -0.04401 1.77084 A52 1.74901 -0.00080 0.00000 -0.03177 -0.03189 1.71712 A53 1.65722 0.00012 0.00000 -0.00885 -0.00900 1.64822 A54 1.66500 0.00040 0.00000 0.01865 0.01887 1.68387 A55 1.74505 -0.00060 0.00000 -0.02356 -0.02358 1.72147 A56 1.67064 0.00000 0.00000 -0.01337 -0.01349 1.65715 A57 1.67609 0.00022 0.00000 0.01178 0.01189 1.68798 D1 -0.04363 0.00016 0.00000 0.00735 0.00739 -0.03624 D2 -2.71653 0.00000 0.00000 0.02248 0.02219 -2.69434 D3 2.67543 0.00011 0.00000 -0.01738 -0.01705 2.65838 D4 0.00253 -0.00006 0.00000 -0.00225 -0.00225 0.00028 D5 -1.86650 -0.00008 0.00000 -0.03657 -0.03636 -1.90287 D6 1.75108 -0.00030 0.00000 -0.00921 -0.00914 1.74194 D7 0.00267 -0.00009 0.00000 0.00281 0.00286 0.00553 D8 -3.13049 -0.00010 0.00000 0.01053 0.01062 -3.11987 D9 2.75203 -0.00009 0.00000 -0.02247 -0.02264 2.72938 D10 -0.38113 -0.00011 0.00000 -0.01475 -0.01489 -0.39602 D11 1.87545 0.00006 0.00000 0.03775 0.03743 1.91288 D12 -1.79203 0.00053 0.00000 0.02038 0.02018 -1.77185 D13 -0.00696 0.00019 0.00000 0.00103 0.00096 -0.00600 D14 3.12277 0.00019 0.00000 -0.00168 -0.00182 3.12095 D15 -2.71641 0.00001 0.00000 0.01940 0.01959 -2.69682 D16 0.41333 0.00001 0.00000 0.01669 0.01680 0.43013 D17 -2.19450 0.00012 0.00000 0.00287 0.00250 -2.19199 D18 2.03683 -0.00016 0.00000 -0.00446 -0.00469 2.03214 D19 -0.07398 0.00025 0.00000 -0.00306 -0.00335 -0.07733 D20 2.22989 -0.00008 0.00000 -0.00407 -0.00372 2.22618 D21 -2.00812 0.00017 0.00000 0.00362 0.00383 -2.00429 D22 0.12577 -0.00029 0.00000 -0.00301 -0.00272 0.12305 D23 -0.00702 0.00020 0.00000 -0.00218 -0.00228 -0.00930 D24 3.12791 0.00021 0.00000 -0.00829 -0.00844 3.11947 D25 0.00861 -0.00023 0.00000 0.00076 0.00087 0.00948 D26 -3.12358 -0.00023 0.00000 0.00293 0.00310 -3.12048 D27 0.55615 -0.00001 0.00000 0.00267 0.00289 0.55904 D28 2.56980 -0.00005 0.00000 0.00326 0.00347 2.57328 D29 -1.59738 -0.00035 0.00000 -0.00585 -0.00559 -1.60297 D30 -0.82420 0.00060 0.00000 0.03418 0.03420 -0.79000 D31 1.18946 0.00055 0.00000 0.03477 0.03478 1.22424 D32 -2.97772 0.00026 0.00000 0.02567 0.02572 -2.95201 D33 2.72062 0.00024 0.00000 0.01001 0.01000 2.73062 D34 -1.54891 0.00019 0.00000 0.01060 0.01058 -1.53832 D35 0.56710 -0.00010 0.00000 0.00149 0.00152 0.56862 D36 -1.78601 0.00009 0.00000 0.00072 0.00076 -1.78525 D37 1.18453 0.00029 0.00000 -0.00168 -0.00169 1.18284 D38 0.01120 -0.00036 0.00000 -0.02386 -0.02387 -0.01267 D39 2.98173 -0.00016 0.00000 -0.02626 -0.02631 2.95542 D40 2.73596 -0.00006 0.00000 -0.00066 -0.00065 2.73531 D41 -0.57669 0.00014 0.00000 -0.00306 -0.00309 -0.57979 D42 1.65591 0.00008 0.00000 -0.00686 -0.00699 1.64893 D43 -2.50849 -0.00021 0.00000 -0.01558 -0.01566 -2.52415 D44 -0.49437 -0.00025 0.00000 -0.01524 -0.01532 -0.50969 D45 3.02598 -0.00029 0.00000 -0.02883 -0.02889 2.99709 D46 -1.13842 -0.00058 0.00000 -0.03754 -0.03757 -1.17599 D47 0.87570 -0.00062 0.00000 -0.03720 -0.03722 0.83847 D48 -0.54144 0.00018 0.00000 -0.00131 -0.00134 -0.54278 D49 1.57735 -0.00010 0.00000 -0.01003 -0.01002 1.56733 D50 -2.69172 -0.00015 0.00000 -0.00968 -0.00968 -2.70139 D51 -1.22683 -0.00006 0.00000 0.01147 0.01144 -1.21539 D52 1.73490 0.00017 0.00000 0.01411 0.01405 1.74895 D53 -3.00031 0.00023 0.00000 0.02710 0.02716 -2.97315 D54 -0.03858 0.00046 0.00000 0.02975 0.02977 -0.00881 D55 0.58195 -0.00020 0.00000 -0.00004 -0.00001 0.58194 D56 -2.73950 0.00002 0.00000 0.00260 0.00260 -2.73690 D57 -0.01886 -0.00007 0.00000 0.00068 0.00069 -0.01817 D58 -2.11890 0.00014 0.00000 0.00723 0.00721 -2.11168 D59 2.13606 0.00015 0.00000 0.00652 0.00651 2.14257 D60 -2.17691 -0.00024 0.00000 -0.00599 -0.00596 -2.18287 D61 2.00624 -0.00003 0.00000 0.00057 0.00056 2.00680 D62 -0.02199 -0.00002 0.00000 -0.00014 -0.00014 -0.02213 D63 2.07808 -0.00023 0.00000 -0.00690 -0.00686 2.07121 D64 -0.02196 -0.00002 0.00000 -0.00034 -0.00034 -0.02230 D65 -2.05019 -0.00001 0.00000 -0.00105 -0.00104 -2.05123 D66 -0.01059 0.00004 0.00000 0.00242 0.00243 -0.00816 D67 -2.97321 -0.00017 0.00000 -0.00037 -0.00033 -2.97354 D68 2.96087 0.00022 0.00000 0.00022 0.00019 2.96107 D69 -0.00175 0.00001 0.00000 -0.00256 -0.00256 -0.00431 D70 1.62709 0.00086 0.00000 0.07110 0.07101 1.69810 D71 -1.93704 0.00080 0.00000 0.04637 0.04657 -1.89047 D72 -1.69242 -0.00070 0.00000 -0.06359 -0.06347 -1.75590 D73 1.91786 -0.00087 0.00000 -0.04846 -0.04868 1.86919 D74 -0.02171 -0.00001 0.00000 0.00016 0.00014 -0.02156 D75 -1.97620 0.00058 0.00000 0.02612 0.02601 -1.95019 D76 1.17383 0.00057 0.00000 0.03384 0.03376 1.20759 D77 -3.10968 -0.00018 0.00000 -0.00149 -0.00130 -3.11098 D78 1.11890 -0.00027 0.00000 0.00556 0.00551 1.12441 D79 -0.99164 0.00022 0.00000 0.00546 0.00546 -0.98618 D80 0.96145 -0.00019 0.00000 -0.00932 -0.00939 0.95206 D81 -1.09316 -0.00028 0.00000 -0.00228 -0.00257 -1.09573 D82 3.07949 0.00021 0.00000 -0.00237 -0.00262 3.07686 D83 -1.14059 0.00012 0.00000 -0.01892 -0.01831 -1.15890 D84 3.08799 0.00003 0.00000 -0.01188 -0.01150 3.07649 D85 0.97745 0.00051 0.00000 -0.01197 -0.01155 0.96590 D86 1.97556 -0.00040 0.00000 -0.01725 -0.01701 1.95855 D87 -1.17789 -0.00039 0.00000 -0.01996 -0.01979 -1.19768 D88 -3.13632 0.00016 0.00000 0.00007 -0.00015 -3.13647 D89 -1.08524 0.00025 0.00000 -0.00488 -0.00491 -1.09014 D90 1.03054 -0.00020 0.00000 -0.00623 -0.00633 1.02421 D91 -0.92061 0.00013 0.00000 0.00397 0.00411 -0.91649 D92 1.13048 0.00023 0.00000 -0.00098 -0.00065 1.12983 D93 -3.03693 -0.00023 0.00000 -0.00232 -0.00207 -3.03900 D94 1.17372 -0.00014 0.00000 0.01652 0.01595 1.18967 D95 -3.05838 -0.00004 0.00000 0.01157 0.01119 -3.04719 D96 -0.94261 -0.00050 0.00000 0.01023 0.00977 -0.93284 D97 0.98977 -0.00020 0.00000 -0.00624 -0.00641 0.98335 D98 3.00342 -0.00025 0.00000 -0.00565 -0.00583 2.99759 D99 -1.16376 -0.00054 0.00000 -0.01476 -0.01489 -1.17865 D100 -1.82080 0.00022 0.00000 -0.00005 -0.00010 -1.82090 D101 1.14974 0.00043 0.00000 -0.00246 -0.00254 1.14719 D102 1.21074 0.00034 0.00000 0.00418 0.00421 1.21495 D103 -2.95366 0.00005 0.00000 -0.00454 -0.00446 -2.95813 D104 -0.93954 0.00001 0.00000 -0.00419 -0.00412 -0.94366 D105 -1.16714 -0.00023 0.00000 0.00872 0.00882 -1.15831 D106 1.79460 0.00000 0.00000 0.01136 0.01144 1.80603 Item Value Threshold Converged? Maximum Force 0.006653 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.120375 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-2.241953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453241 -1.383438 0.191834 2 6 0 1.646819 -1.228601 -1.198298 3 1 0 0.869154 -2.164129 0.683575 4 1 0 1.264788 -1.887985 -1.981770 5 8 0 3.488027 -0.219089 -0.109425 6 6 0 2.619020 -0.749349 0.872522 7 6 0 2.936414 -0.496797 -1.380452 8 8 0 3.582064 -0.122084 -2.347784 9 8 0 2.967574 -0.613014 2.035753 10 6 0 -0.139709 -0.014113 0.787989 11 6 0 0.223087 0.232698 -1.894111 12 1 0 -0.140856 -0.229806 1.869083 13 1 0 -1.255619 -1.781677 0.266367 14 1 0 0.494612 0.232454 -2.963069 15 6 0 -1.188825 -0.698406 -0.021072 16 1 0 -2.178848 -0.236364 0.252954 17 6 0 -0.977999 -0.571815 -1.524751 18 1 0 -1.875622 -0.069752 -1.983083 19 1 0 -0.915883 -1.592630 -1.988530 20 6 0 0.462637 1.145224 0.309572 21 1 0 0.931929 1.862869 0.999578 22 6 0 0.645176 1.275102 -1.072926 23 1 0 1.255348 2.097669 -1.476020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412061 0.000000 3 H 1.091991 2.240853 0.000000 4 H 2.239339 1.092960 2.708661 0.000000 5 O 2.363645 2.365335 3.357160 3.351669 0.000000 6 C 1.491457 2.337339 2.258170 3.358187 1.414414 7 C 2.336240 1.493912 3.363594 2.256396 1.413120 8 O 3.545781 2.508161 4.551809 2.936348 2.242433 9 O 2.507348 3.547172 2.938998 4.545935 2.242284 10 C 2.183562 2.934621 2.377241 3.627061 3.742704 11 C 2.911417 2.155589 3.578638 2.364344 3.748206 12 H 2.585571 3.688116 2.483375 4.422043 4.133207 13 H 2.738991 3.297769 2.198861 3.379034 5.008500 14 H 3.671988 2.564503 4.379715 2.460158 4.160253 15 C 2.737720 3.115741 2.623003 3.358518 4.702180 16 H 3.809407 4.210272 3.632083 4.424982 5.678476 17 C 3.084855 2.725364 3.290007 2.640315 4.698186 18 H 4.187764 3.790305 4.362485 3.628794 5.683452 19 H 3.226531 2.706367 3.263911 2.200592 4.981172 20 C 2.718325 3.051393 3.355138 3.885106 3.345130 21 H 3.385666 3.859912 4.039866 4.802930 3.478229 22 C 3.052937 2.699544 3.868304 3.348885 3.353020 23 H 3.865102 3.360722 4.793321 4.017625 3.495684 6 7 8 9 10 6 C 0.000000 7 C 2.289195 0.000000 8 O 3.419252 1.221886 0.000000 9 O 1.221959 3.418323 4.453539 0.000000 10 C 2.856274 3.794424 4.867887 3.401588 0.000000 11 C 3.789350 2.856248 3.407993 4.867368 2.717756 12 H 2.979928 4.483342 5.626163 3.136393 1.102402 13 H 4.055361 4.683596 5.743797 4.725659 2.154444 14 H 4.493195 2.999813 3.168064 5.640796 3.812295 15 C 3.911622 4.348121 5.339205 4.638262 1.491135 16 H 4.864828 5.376034 6.321788 5.459477 2.119846 17 C 4.326313 3.917790 4.655514 5.314737 2.522405 18 H 5.368253 4.868390 5.470108 6.316860 3.270372 19 H 4.625179 4.051025 4.745850 5.677652 3.286825 20 C 2.925117 3.416429 4.289339 3.513661 1.391318 21 H 3.112251 3.905193 4.708300 3.368606 2.171691 22 C 3.432088 2.912726 3.493237 4.315368 2.396064 23 H 3.934560 3.092955 3.331799 4.755216 3.395813 11 12 13 14 15 11 C 0.000000 12 H 3.808937 0.000000 13 H 3.303323 2.493933 0.000000 14 H 1.102904 4.895631 4.189187 0.000000 15 C 2.523633 2.211451 1.122746 3.515083 0.000000 16 H 3.255641 2.601025 1.800146 4.208323 1.126374 17 C 1.492071 3.512249 2.179207 2.210020 1.523654 18 H 2.122256 4.227791 2.893980 2.582579 2.171723 19 H 2.153599 4.164029 2.288169 2.504028 2.178307 20 C 2.397145 2.164945 3.394262 3.397698 2.497123 21 H 3.396079 2.507229 4.313431 4.307212 3.478427 22 C 1.392519 3.396765 3.840654 2.163891 2.892177 23 H 2.172206 4.307696 4.938643 2.503810 3.988595 16 17 18 19 20 16 H 0.000000 17 C 2.171359 0.000000 18 H 2.262646 1.125994 0.000000 19 H 2.908399 1.122948 1.800080 0.000000 20 C 2.981515 2.896272 3.492833 3.831113 0.000000 21 H 3.826377 3.993463 4.529198 4.927847 1.100618 22 C 3.466640 2.499989 2.998573 3.391035 1.400532 23 H 4.497862 3.480856 3.841588 4.312217 2.173449 21 22 23 21 H 0.000000 22 C 2.173240 0.000000 23 H 2.507652 1.100642 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 -0.277784 0.702542 -1.016708 2 6 0 -0.285455 -0.709492 -1.012651 3 1 0 0.183944 1.347671 -1.767082 4 1 0 0.143541 -1.360665 -1.778483 5 8 0 -2.171874 0.013165 0.217795 6 6 0 -1.471460 1.152029 -0.243699 7 6 0 -1.487407 -1.137095 -0.235321 8 8 0 -1.979572 -2.215500 0.061026 9 8 0 -1.951534 2.237923 0.045345 10 6 0 1.321348 1.352830 0.320395 11 6 0 1.313457 -1.364554 0.276122 12 1 0 1.172723 2.441516 0.231161 13 1 0 2.365788 1.175038 -1.555549 14 1 0 1.177718 -2.453703 0.167827 15 6 0 2.411989 0.766865 -0.510647 16 1 0 3.390374 1.117630 -0.076545 17 6 0 2.399379 -0.756310 -0.546732 18 1 0 3.380270 -1.143726 -0.152239 19 1 0 2.323481 -1.112113 -1.609114 20 6 0 0.866647 0.677842 1.448846 21 1 0 0.367034 1.219181 2.266587 22 6 0 0.867186 -0.722541 1.428411 23 1 0 0.371571 -1.288229 2.232012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533787 0.8489649 0.6442450 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 421.3865418407 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= 12.586028 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.402549 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.295815 Diff=-0.893D+00 RMSDP= 0.244D-02. It= 4 PL= 0.435D-02 DiagD=F ESCF= -1.435957 Diff=-0.140D+00 RMSDP= 0.294D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.395634 Diff= 0.403D-01 RMSDP= 0.130D-03. It= 6 PL= 0.881D-03 DiagD=F ESCF= -1.396047 Diff=-0.412D-03 RMSDP= 0.140D-03. It= 7 PL= 0.150D-03 DiagD=F ESCF= -1.396341 Diff=-0.294D-03 RMSDP= 0.190D-04. It= 8 PL= 0.815D-04 DiagD=F ESCF= -1.396205 Diff= 0.136D-03 RMSDP= 0.135D-04. It= 9 PL= 0.573D-04 DiagD=F ESCF= -1.396208 Diff=-0.311D-05 RMSDP= 0.269D-04. It= 10 PL= 0.688D-05 DiagD=F ESCF= -1.396216 Diff=-0.764D-05 RMSDP= 0.291D-05. It= 11 PL= 0.508D-05 DiagD=F ESCF= -1.396211 Diff= 0.429D-05 RMSDP= 0.216D-05. 3-point extrapolation. It= 12 PL= 0.372D-05 DiagD=F ESCF= -1.396212 Diff=-0.741D-07 RMSDP= 0.453D-05. It= 13 PL= 0.136D-04 DiagD=F ESCF= -1.396212 Diff=-0.546D-07 RMSDP= 0.265D-05. It= 14 PL= 0.438D-05 DiagD=F ESCF= -1.396212 Diff= 0.102D-06 RMSDP= 0.198D-05. It= 15 PL= 0.335D-05 DiagD=F ESCF= -1.396212 Diff=-0.620D-07 RMSDP= 0.490D-05. It= 16 PL= 0.773D-06 DiagD=F ESCF= -1.396212 Diff=-0.228D-06 RMSDP= 0.269D-06. It= 17 PL= 0.562D-06 DiagD=F ESCF= -1.396212 Diff= 0.150D-06 RMSDP= 0.202D-06. 3-point extrapolation. It= 18 PL= 0.376D-06 DiagD=F ESCF= -1.396212 Diff=-0.600D-09 RMSDP= 0.415D-06. It= 19 PL= 0.134D-05 DiagD=F ESCF= -1.396212 Diff=-0.506D-09 RMSDP= 0.248D-06. It= 20 PL= 0.446D-06 DiagD=F ESCF= -1.396212 Diff= 0.853D-09 RMSDP= 0.186D-06. It= 21 PL= 0.328D-06 DiagD=F ESCF= -1.396212 Diff=-0.457D-09 RMSDP= 0.510D-06. It= 22 PL= 0.376D-07 DiagD=F ESCF= -1.396212 Diff=-0.240D-08 RMSDP= 0.197D-07. Energy= -0.051310838233 NIter= 23. Dipole moment= 2.314415 -0.022410 -0.753139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003974798 0.002375465 -0.006211533 2 6 0.003266819 -0.000712614 0.007950781 3 1 0.001433524 -0.001010520 -0.000049252 4 1 0.001054773 -0.000741489 0.000233974 5 8 -0.004059685 -0.002216975 -0.000822833 6 6 0.000535264 0.000052037 -0.003366276 7 6 -0.000607558 -0.000495782 0.003150323 8 8 -0.002136179 -0.001082991 0.004188848 9 8 -0.000999574 -0.000048473 -0.004736840 10 6 -0.001550970 0.003047731 -0.000518767 11 6 -0.002586929 0.003983832 0.000106107 12 1 0.000346083 -0.000229875 -0.000246148 13 1 0.000124370 0.000268835 -0.000068490 14 1 0.000425646 -0.000450136 0.000367675 15 6 0.000644473 0.000400015 -0.000314167 16 1 0.000124761 0.000034048 -0.000114702 17 6 0.000753549 0.000120428 0.000520046 18 1 0.000079588 0.000136502 0.000227024 19 1 -0.000013663 0.000284510 0.000055410 20 6 -0.000143602 -0.001822982 -0.000619129 21 1 -0.000155477 -0.000001896 -0.000042885 22 6 -0.000276616 -0.001907722 0.000308662 23 1 -0.000233397 0.000018051 0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950781 RMS 0.001995973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007923724 RMS 0.001184682 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.10199 0.00454 0.00734 0.00745 0.00892 Eigenvalues --- 0.00995 0.01486 0.02013 0.02206 0.02273 Eigenvalues --- 0.02692 0.03033 0.03318 0.03675 0.03974 Eigenvalues --- 0.04797 0.05083 0.05141 0.05383 0.05659 Eigenvalues --- 0.06326 0.06656 0.06872 0.07840 0.08350 Eigenvalues --- 0.08441 0.08514 0.08594 0.09136 0.10313 Eigenvalues --- 0.11483 0.12131 0.12873 0.14091 0.15610 Eigenvalues --- 0.15813 0.19077 0.20857 0.24943 0.24997 Eigenvalues --- 0.27475 0.30398 0.31192 0.31621 0.32229 Eigenvalues --- 0.32426 0.32719 0.32727 0.33185 0.34048 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34308 Eigenvalues --- 0.34811 0.35470 0.36605 0.39850 0.44626 Eigenvalues --- 0.49356 0.87392 0.893451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12462 0.00303 0.01582 -0.00048 0.02215 R6 R7 R8 R9 R10 1 0.17310 0.16931 0.00705 0.00193 0.01796 R11 R12 R13 R14 R15 1 0.01846 -0.00567 -0.06583 -0.17233 -0.00802 R16 R17 R18 R19 R20 1 -0.06446 -0.16823 -0.00615 -0.00527 -0.02636 R21 R22 R23 R24 R25 1 -0.00485 -0.00570 0.00274 0.06948 0.00160 R26 R27 A1 A2 A3 1 0.44995 0.41830 0.05321 0.01614 0.00726 A4 A5 A6 A7 A8 1 0.05006 0.01815 0.00732 0.14370 0.13001 A9 A10 A11 A12 A13 1 -0.01805 -0.00668 0.02987 -0.02313 -0.00941 A14 A15 A16 A17 A18 1 0.02827 -0.01881 -0.02430 -0.00375 -0.07913 A19 A20 A21 A22 A23 1 0.00064 0.02291 0.01815 -0.02881 0.00117 A24 A25 A26 A27 A28 1 -0.06991 -0.00077 0.02258 0.01766 -0.00007 A29 A30 A31 A32 A33 1 -0.01091 0.01601 -0.00404 0.00319 -0.00594 A34 A35 A36 A37 A38 1 0.01127 -0.00746 0.00092 -0.00753 0.00594 A39 A40 A41 A42 A43 1 -0.00463 0.00249 0.01832 -0.02234 0.01778 A44 A45 A46 A47 A48 1 0.00324 -0.02342 -0.01745 -0.12055 -0.02379 A49 A50 A51 A52 A53 1 -0.01965 -0.10719 -0.02160 -0.03174 -0.02151 A54 A55 A56 A57 D1 1 -0.05539 -0.03574 -0.01638 -0.04608 -0.01625 D2 D3 D4 D5 D6 1 -0.17586 0.16083 0.00121 0.10373 -0.09996 D7 D8 D9 D10 D11 1 -0.00973 -0.01471 0.16979 0.16481 -0.09592 D12 D13 D14 D15 D16 1 0.08833 0.00769 0.01202 -0.15513 -0.15081 D17 D18 D19 D20 D21 1 -0.01126 -0.01841 -0.01957 0.01340 0.01846 D22 D23 D24 D25 D26 1 0.02172 0.01471 0.01918 -0.01399 -0.01786 D27 D28 D29 D30 D31 1 0.01427 0.00338 -0.00168 0.04424 0.03335 D32 D33 D34 D35 D36 1 0.02829 -0.07702 -0.08792 -0.09297 0.06606 D37 D38 D39 D40 D41 1 0.05391 -0.00729 -0.01944 0.11378 0.10162 D42 D43 D44 D45 D46 1 0.01783 0.01023 0.00108 -0.01412 -0.02172 D47 D48 D49 D50 D51 1 -0.03087 0.09533 0.08773 0.07858 -0.05634 D52 D53 D54 D55 D56 1 -0.07401 0.01573 -0.00194 -0.09257 -0.11024 D57 D58 D59 D60 D61 1 -0.00367 0.00376 0.01030 -0.01778 -0.01035 D62 D63 D64 D65 D66 1 -0.00381 -0.01130 -0.00387 0.00267 -0.00707 D67 D68 D69 D70 D71 1 0.00772 -0.01662 -0.00183 -0.15091 0.02617 D72 D73 D74 D75 D76 1 0.13347 -0.02615 -0.00120 0.01388 0.00890 D77 D78 D79 D80 D81 1 -0.01048 -0.00151 -0.00738 -0.02248 -0.01351 D82 D83 D84 D85 D86 1 -0.01939 -0.00820 0.00077 -0.00510 -0.01663 D87 D88 D89 D90 D91 1 -0.01231 0.01440 0.00380 0.01080 0.02599 D92 D93 D94 D95 D96 1 0.01540 0.02239 0.01033 -0.00026 0.00673 D97 D98 D99 D100 D101 1 -0.00263 -0.01352 -0.01858 0.05888 0.04672 D102 D103 D104 D105 D106 1 0.03485 0.02725 0.01810 -0.04912 -0.06679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07222 -0.12462 0.00291 -0.10199 2 R2 0.01716 0.00303 0.00311 0.00454 3 R3 0.00540 0.01582 -0.00015 0.00734 4 R4 0.01358 -0.00048 0.00032 0.00745 5 R5 0.00489 0.02215 0.00083 0.00892 6 R6 0.16160 0.17310 0.00004 0.00995 7 R7 0.16031 0.16931 -0.00008 0.01486 8 R8 -0.03040 0.00705 0.00006 0.02013 9 R9 -0.03073 0.00193 -0.00021 0.02206 10 R10 -0.00897 0.01796 0.00003 0.02273 11 R11 -0.00896 0.01846 0.00018 0.02692 12 R12 0.00692 -0.00567 -0.00001 0.03033 13 R13 0.03996 -0.06583 -0.00006 0.03318 14 R14 0.04236 -0.17233 0.00007 0.03675 15 R15 0.00688 -0.00802 -0.00002 0.03974 16 R16 0.03886 -0.06446 -0.00020 0.04797 17 R17 0.04104 -0.16823 0.00011 0.05083 18 R18 0.01032 -0.00615 0.00002 0.05141 19 R19 0.00966 -0.00527 0.00006 0.05383 20 R20 0.02883 -0.02636 -0.00012 0.05659 21 R21 0.00974 -0.00485 0.00005 0.06326 22 R22 0.01029 -0.00570 -0.00038 0.06656 23 R23 -0.00262 0.00274 0.00007 0.06872 24 R24 -0.02628 0.06948 0.00007 0.07840 25 R25 -0.00259 0.00160 -0.00020 0.08350 26 R26 -0.20415 0.44995 0.00018 0.08441 27 R27 -0.17831 0.41830 0.00001 0.08514 28 A1 -0.05224 0.05321 -0.00034 0.08594 29 A2 -0.02040 0.01614 0.00100 0.09136 30 A3 -0.01025 0.00726 0.00031 0.10313 31 A4 -0.06298 0.05006 -0.00031 0.11483 32 A5 -0.01918 0.01815 -0.00016 0.12131 33 A6 -0.00694 0.00732 0.00070 0.12873 34 A7 -0.16943 0.14370 -0.00021 0.14091 35 A8 -0.15575 0.13001 0.00007 0.15610 36 A9 0.01150 -0.01805 -0.00015 0.15813 37 A10 0.01425 -0.00668 -0.00001 0.19077 38 A11 0.01135 0.02987 0.00034 0.20857 39 A12 -0.02566 -0.02313 -0.00071 0.24943 40 A13 0.01386 -0.00941 -0.00014 0.24997 41 A14 0.01151 0.02827 -0.00208 0.27475 42 A15 -0.02545 -0.01881 -0.00003 0.30398 43 A16 0.00915 -0.02430 0.00018 0.31192 44 A17 0.04551 -0.00375 0.00046 0.31621 45 A18 0.10369 -0.07913 -0.00019 0.32229 46 A19 -0.01135 0.00064 -0.00041 0.32426 47 A20 -0.00792 0.02291 -0.00002 0.32719 48 A21 -0.04380 0.01815 -0.00021 0.32727 49 A22 0.03370 -0.02881 -0.00086 0.33185 50 A23 0.03120 0.00117 0.00006 0.34048 51 A24 0.09254 -0.06991 0.00002 0.34057 52 A25 -0.01221 -0.00077 0.00006 0.34284 53 A26 -0.01205 0.02258 0.00000 0.34285 54 A27 -0.04132 0.01766 0.00002 0.34286 55 A28 0.00377 -0.00007 -0.00021 0.34308 56 A29 0.00633 -0.01091 -0.00014 0.34811 57 A30 -0.02381 0.01601 0.00007 0.35470 58 A31 -0.00120 -0.00404 0.00131 0.36605 59 A32 0.00829 0.00319 -0.01017 0.39850 60 A33 0.00803 -0.00594 -0.00740 0.44626 61 A34 -0.02472 0.01127 -0.00443 0.49356 62 A35 0.00618 -0.00746 -0.00005 0.87392 63 A36 0.00452 0.00092 -0.00772 0.89345 64 A37 0.00821 -0.00753 0.000001000.00000 65 A38 0.00864 0.00594 0.000001000.00000 66 A39 -0.00140 -0.00463 0.000001000.00000 67 A40 -0.00280 0.00249 0.000001000.00000 68 A41 -0.01626 0.01832 0.000001000.00000 69 A42 0.02164 -0.02234 0.000001000.00000 70 A43 -0.01748 0.01778 0.000001000.00000 71 A44 -0.00201 0.00324 0.000001000.00000 72 A45 0.02220 -0.02342 0.000001000.00000 73 A46 -0.01385 -0.01745 0.000001000.00000 74 A47 0.17774 -0.12055 0.000001000.00000 75 A48 0.00584 -0.02379 0.000001000.00000 76 A49 0.00836 -0.01965 0.000001000.00000 77 A50 0.16639 -0.10719 0.000001000.00000 78 A51 -0.00501 -0.02160 0.000001000.00000 79 A52 0.00377 -0.03174 0.000001000.00000 80 A53 0.04743 -0.02151 0.000001000.00000 81 A54 0.11127 -0.05539 0.000001000.00000 82 A55 0.02211 -0.03574 0.000001000.00000 83 A56 0.03810 -0.01638 0.000001000.00000 84 A57 0.10120 -0.04608 0.000001000.00000 85 D1 0.00507 -0.01625 0.000001000.00000 86 D2 0.19256 -0.17586 0.000001000.00000 87 D3 -0.18755 0.16083 0.000001000.00000 88 D4 -0.00007 0.00121 0.000001000.00000 89 D5 -0.10805 0.10373 0.000001000.00000 90 D6 0.11324 -0.09996 0.000001000.00000 91 D7 -0.00270 -0.00973 0.000001000.00000 92 D8 0.00196 -0.01471 0.000001000.00000 93 D9 -0.19550 0.16979 0.000001000.00000 94 D10 -0.19084 0.16481 0.000001000.00000 95 D11 0.12407 -0.09592 0.000001000.00000 96 D12 -0.09254 0.08833 0.000001000.00000 97 D13 0.00281 0.00769 0.000001000.00000 98 D14 -0.00458 0.01202 0.000001000.00000 99 D15 0.19602 -0.15513 0.000001000.00000 100 D16 0.18863 -0.15081 0.000001000.00000 101 D17 -0.00030 -0.01126 0.000001000.00000 102 D18 0.02394 -0.01841 0.000001000.00000 103 D19 0.02187 -0.01957 0.000001000.00000 104 D20 -0.00743 0.01340 0.000001000.00000 105 D21 -0.03432 0.01846 0.000001000.00000 106 D22 -0.03727 0.02172 0.000001000.00000 107 D23 0.00433 0.01471 0.000001000.00000 108 D24 0.00095 0.01918 0.000001000.00000 109 D25 -0.00437 -0.01399 0.000001000.00000 110 D26 0.00122 -0.01786 0.000001000.00000 111 D27 0.00942 0.01427 0.000001000.00000 112 D28 0.01348 0.00338 0.000001000.00000 113 D29 0.01313 -0.00168 0.000001000.00000 114 D30 -0.02836 0.04424 0.000001000.00000 115 D31 -0.02430 0.03335 0.000001000.00000 116 D32 -0.02466 0.02829 0.000001000.00000 117 D33 0.14906 -0.07702 0.000001000.00000 118 D34 0.15312 -0.08792 0.000001000.00000 119 D35 0.15277 -0.09297 0.000001000.00000 120 D36 -0.07920 0.06606 0.000001000.00000 121 D37 -0.06022 0.05391 0.000001000.00000 122 D38 0.00269 -0.00729 0.000001000.00000 123 D39 0.02167 -0.01944 0.000001000.00000 124 D40 -0.18273 0.11378 0.000001000.00000 125 D41 -0.16375 0.10162 0.000001000.00000 126 D42 -0.03724 0.01783 0.000001000.00000 127 D43 -0.03812 0.01023 0.000001000.00000 128 D44 -0.03400 0.00108 0.000001000.00000 129 D45 0.02036 -0.01412 0.000001000.00000 130 D46 0.01948 -0.02172 0.000001000.00000 131 D47 0.02360 -0.03087 0.000001000.00000 132 D48 -0.15555 0.09533 0.000001000.00000 133 D49 -0.15644 0.08773 0.000001000.00000 134 D50 -0.15231 0.07858 0.000001000.00000 135 D51 0.08453 -0.05634 0.000001000.00000 136 D52 0.10405 -0.07401 0.000001000.00000 137 D53 -0.01885 0.01573 0.000001000.00000 138 D54 0.00067 -0.00194 0.000001000.00000 139 D55 0.16418 -0.09257 0.000001000.00000 140 D56 0.18371 -0.11024 0.000001000.00000 141 D57 0.00165 -0.00367 0.000001000.00000 142 D58 0.00415 0.00376 0.000001000.00000 143 D59 -0.00377 0.01030 0.000001000.00000 144 D60 0.00774 -0.01778 0.000001000.00000 145 D61 0.01023 -0.01035 0.000001000.00000 146 D62 0.00232 -0.00381 0.000001000.00000 147 D63 -0.00013 -0.01130 0.000001000.00000 148 D64 0.00237 -0.00387 0.000001000.00000 149 D65 -0.00555 0.00267 0.000001000.00000 150 D66 0.00117 -0.00707 0.000001000.00000 151 D67 -0.01573 0.00772 0.000001000.00000 152 D68 0.01753 -0.01662 0.000001000.00000 153 D69 0.00064 -0.00183 0.000001000.00000 154 D70 0.20299 -0.15091 0.000001000.00000 155 D71 0.01036 0.02617 0.000001000.00000 156 D72 -0.19542 0.13347 0.000001000.00000 157 D73 -0.00794 -0.02615 0.000001000.00000 158 D74 0.00249 -0.00120 0.000001000.00000 159 D75 0.01664 0.01388 0.000001000.00000 160 D76 0.02130 0.00890 0.000001000.00000 161 D77 0.00607 -0.01048 0.000001000.00000 162 D78 0.00731 -0.00151 0.000001000.00000 163 D79 0.02582 -0.00738 0.000001000.00000 164 D80 0.00221 -0.02248 0.000001000.00000 165 D81 0.00345 -0.01351 0.000001000.00000 166 D82 0.02196 -0.01939 0.000001000.00000 167 D83 -0.01835 -0.00820 0.000001000.00000 168 D84 -0.01711 0.00077 0.000001000.00000 169 D85 0.00140 -0.00510 0.000001000.00000 170 D86 0.00330 -0.01663 0.000001000.00000 171 D87 -0.00409 -0.01231 0.000001000.00000 172 D88 -0.01207 0.01440 0.000001000.00000 173 D89 -0.01252 0.00380 0.000001000.00000 174 D90 -0.03006 0.01080 0.000001000.00000 175 D91 -0.01824 0.02599 0.000001000.00000 176 D92 -0.01869 0.01540 0.000001000.00000 177 D93 -0.03623 0.02239 0.000001000.00000 178 D94 0.00833 0.01033 0.000001000.00000 179 D95 0.00789 -0.00026 0.000001000.00000 180 D96 -0.00966 0.00673 0.000001000.00000 181 D97 -0.00157 -0.00263 0.000001000.00000 182 D98 0.00249 -0.01352 0.000001000.00000 183 D99 0.00214 -0.01858 0.000001000.00000 184 D100 -0.06901 0.05888 0.000001000.00000 185 D101 -0.05003 0.04672 0.000001000.00000 186 D102 -0.02193 0.03485 0.000001000.00000 187 D103 -0.02282 0.02725 0.000001000.00000 188 D104 -0.01870 0.01810 0.000001000.00000 189 D105 0.06682 -0.04912 0.000001000.00000 190 D106 0.08635 -0.06679 0.000001000.00000 RFO step: Lambda0=8.321262448D-05 Lambda=-2.07824292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.02287265 RMS(Int)= 0.00037128 Iteration 2 RMS(Cart)= 0.00038401 RMS(Int)= 0.00019606 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66841 -0.00792 0.00000 -0.02130 -0.02101 2.64740 R2 2.06356 -0.00018 0.00000 0.00031 0.00073 2.06429 R3 2.81845 -0.00458 0.00000 -0.01460 -0.01457 2.80388 R4 2.06540 -0.00021 0.00000 -0.00053 -0.00036 2.06504 R5 2.82308 -0.00455 0.00000 -0.01602 -0.01599 2.80709 R6 4.49233 0.00099 0.00000 0.11976 0.11938 4.61172 R7 4.46796 0.00123 0.00000 0.12136 0.12115 4.58911 R8 2.67286 -0.00614 0.00000 -0.02017 -0.02025 2.65260 R9 2.67041 -0.00614 0.00000 -0.01930 -0.01938 2.65103 R10 2.30917 -0.00480 0.00000 -0.00681 -0.00681 2.30235 R11 2.30903 -0.00478 0.00000 -0.00678 -0.00678 2.30225 R12 2.08324 -0.00020 0.00000 -0.00084 -0.00084 2.08239 R13 2.81784 -0.00124 0.00000 -0.00119 -0.00123 2.81661 R14 2.62921 -0.00223 0.00000 -0.00241 -0.00247 2.62674 R15 2.08419 -0.00025 0.00000 -0.00126 -0.00126 2.08293 R16 2.81960 -0.00134 0.00000 -0.00217 -0.00217 2.81743 R17 2.63148 -0.00221 0.00000 -0.00299 -0.00305 2.62842 R18 2.12168 -0.00028 0.00000 -0.00149 -0.00149 2.12019 R19 2.12854 -0.00012 0.00000 0.00053 0.00053 2.12907 R20 2.87929 -0.00144 0.00000 -0.00103 -0.00109 2.87820 R21 2.12782 -0.00009 0.00000 0.00056 0.00056 2.12838 R22 2.12206 -0.00028 0.00000 -0.00136 -0.00136 2.12071 R23 2.07987 -0.00009 0.00000 -0.00035 -0.00035 2.07951 R24 2.64662 -0.00173 0.00000 -0.00239 -0.00252 2.64410 R25 2.07991 -0.00012 0.00000 -0.00020 -0.00020 2.07971 R26 4.12633 0.00114 0.00000 0.00143 0.00164 4.12798 R27 4.07347 0.00163 0.00000 0.02624 0.02649 4.09996 A1 2.20812 0.00016 0.00000 -0.00920 -0.01021 2.19791 A2 1.87081 -0.00037 0.00000 -0.00306 -0.00319 1.86762 A3 2.11357 0.00010 0.00000 -0.00204 -0.00153 2.11204 A4 2.20388 0.00022 0.00000 -0.00939 -0.01020 2.19367 A5 1.86721 -0.00034 0.00000 -0.00171 -0.00178 1.86543 A6 2.10582 0.00011 0.00000 0.00201 0.00266 2.10848 A7 1.15948 0.00013 0.00000 -0.05100 -0.05082 1.10867 A8 1.14428 0.00026 0.00000 -0.03946 -0.03940 1.10488 A9 1.88697 -0.00165 0.00000 -0.00714 -0.00719 1.87978 A10 1.89945 0.00120 0.00000 0.00611 0.00618 1.90564 A11 2.35300 0.00008 0.00000 -0.00107 -0.00112 2.35189 A12 2.03063 -0.00128 0.00000 -0.00495 -0.00500 2.02563 A13 1.90029 0.00116 0.00000 0.00566 0.00572 1.90600 A14 2.35025 0.00019 0.00000 0.00033 0.00028 2.35053 A15 2.03257 -0.00135 0.00000 -0.00588 -0.00593 2.02664 A16 1.43696 0.00011 0.00000 -0.02483 -0.02470 1.41225 A17 1.43004 0.00004 0.00000 0.00064 0.00076 1.43080 A18 2.15890 -0.00037 0.00000 0.00499 0.00470 2.16361 A19 2.02815 -0.00004 0.00000 0.00165 0.00139 2.02954 A20 2.09520 -0.00014 0.00000 0.00571 0.00573 2.10094 A21 2.09488 0.00026 0.00000 0.00014 0.00016 2.09504 A22 1.42569 0.00015 0.00000 -0.01547 -0.01544 1.41024 A23 1.45072 -0.00005 0.00000 -0.00617 -0.00608 1.44464 A24 2.16487 -0.00047 0.00000 -0.00246 -0.00258 2.16230 A25 2.02416 -0.00005 0.00000 0.00373 0.00341 2.02756 A26 2.09105 -0.00012 0.00000 0.00617 0.00612 2.09718 A27 2.09629 0.00031 0.00000 0.00029 0.00030 2.09659 A28 1.92380 0.00005 0.00000 0.00149 0.00150 1.92531 A29 1.87355 0.00010 0.00000 -0.00150 -0.00151 1.87205 A30 1.98230 -0.00028 0.00000 -0.00107 -0.00111 1.98119 A31 1.85585 0.00000 0.00000 0.00181 0.00181 1.85765 A32 1.91883 -0.00006 0.00000 0.00339 0.00338 1.92221 A33 1.90459 0.00022 0.00000 -0.00415 -0.00411 1.90048 A34 1.98284 -0.00029 0.00000 -0.00159 -0.00160 1.98124 A35 1.87605 0.00006 0.00000 -0.00080 -0.00081 1.87524 A36 1.92132 0.00009 0.00000 0.00112 0.00111 1.92243 A37 1.90546 0.00024 0.00000 -0.00444 -0.00442 1.90104 A38 1.91741 -0.00008 0.00000 0.00427 0.00426 1.92167 A39 1.85596 0.00001 0.00000 0.00143 0.00143 1.85740 A40 2.10871 -0.00001 0.00000 0.00163 0.00163 2.11034 A41 2.06364 -0.00001 0.00000 -0.00171 -0.00172 2.06192 A42 2.09765 -0.00001 0.00000 -0.00016 -0.00017 2.09748 A43 2.06371 -0.00004 0.00000 -0.00015 -0.00017 2.06354 A44 2.10774 0.00003 0.00000 0.00124 0.00124 2.10898 A45 2.09796 -0.00002 0.00000 -0.00033 -0.00033 2.09762 A46 1.87551 0.00043 0.00000 -0.00164 -0.00177 1.87374 A47 1.50593 0.00002 0.00000 0.06258 0.06290 1.56883 A48 1.75077 -0.00019 0.00000 -0.03705 -0.03735 1.71342 A49 1.87714 0.00038 0.00000 0.00270 0.00264 1.87978 A50 1.51750 -0.00007 0.00000 0.05228 0.05246 1.56996 A51 1.77084 -0.00025 0.00000 -0.04334 -0.04357 1.72727 A52 1.71712 0.00005 0.00000 -0.02894 -0.02908 1.68804 A53 1.64822 -0.00004 0.00000 -0.00855 -0.00870 1.63952 A54 1.68387 -0.00020 0.00000 0.01687 0.01711 1.70098 A55 1.72147 0.00007 0.00000 -0.02325 -0.02328 1.69819 A56 1.65715 -0.00014 0.00000 -0.01341 -0.01351 1.64364 A57 1.68798 -0.00026 0.00000 0.01033 0.01048 1.69845 D1 -0.03624 0.00016 0.00000 0.01320 0.01320 -0.02304 D2 -2.69434 0.00019 0.00000 0.03136 0.03107 -2.66327 D3 2.65838 -0.00009 0.00000 -0.02008 -0.01977 2.63861 D4 0.00028 -0.00005 0.00000 -0.00192 -0.00190 -0.00162 D5 -1.90287 -0.00059 0.00000 -0.04383 -0.04372 -1.94659 D6 1.74194 -0.00021 0.00000 -0.00577 -0.00572 1.73622 D7 0.00553 0.00012 0.00000 0.00997 0.01007 0.01560 D8 -3.11987 0.00002 0.00000 0.00233 0.00249 -3.11738 D9 2.72938 -0.00008 0.00000 -0.02333 -0.02359 2.70579 D10 -0.39602 -0.00019 0.00000 -0.03096 -0.03117 -0.42718 D11 1.91288 0.00047 0.00000 0.04120 0.04103 1.95390 D12 -1.77185 0.00032 0.00000 0.01928 0.01911 -1.75275 D13 -0.00600 -0.00004 0.00000 -0.00674 -0.00686 -0.01286 D14 3.12095 0.00003 0.00000 0.00302 0.00281 3.12376 D15 -2.69682 -0.00005 0.00000 0.01392 0.01417 -2.68265 D16 0.43013 0.00002 0.00000 0.02367 0.02384 0.45397 D17 -2.19199 -0.00010 0.00000 -0.00208 -0.00253 -2.19452 D18 2.03214 -0.00002 0.00000 -0.00940 -0.00970 2.02244 D19 -0.07733 -0.00028 0.00000 -0.01118 -0.01154 -0.08887 D20 2.22618 0.00012 0.00000 -0.00293 -0.00256 2.22362 D21 -2.00429 0.00005 0.00000 0.00561 0.00585 -1.99845 D22 0.12305 0.00027 0.00000 0.00085 0.00116 0.12421 D23 -0.00930 -0.00014 0.00000 -0.01416 -0.01428 -0.02358 D24 3.11947 -0.00004 0.00000 -0.00810 -0.00827 3.11120 D25 0.00948 0.00010 0.00000 0.01296 0.01309 0.02257 D26 -3.12048 0.00004 0.00000 0.00518 0.00540 -3.11509 D27 0.55904 0.00018 0.00000 0.00108 0.00132 0.56036 D28 2.57328 0.00027 0.00000 0.00317 0.00341 2.57668 D29 -1.60297 0.00044 0.00000 -0.00375 -0.00348 -1.60645 D30 -0.79000 0.00002 0.00000 0.02956 0.02958 -0.76042 D31 1.22424 0.00011 0.00000 0.03165 0.03166 1.25590 D32 -2.95201 0.00028 0.00000 0.02473 0.02478 -2.92723 D33 2.73062 -0.00017 0.00000 0.00737 0.00736 2.73798 D34 -1.53832 -0.00009 0.00000 0.00945 0.00944 -1.52888 D35 0.56862 0.00009 0.00000 0.00254 0.00256 0.57117 D36 -1.78525 0.00000 0.00000 0.00002 0.00002 -1.78523 D37 1.18284 -0.00016 0.00000 -0.00161 -0.00164 1.18120 D38 -0.01267 -0.00022 0.00000 -0.02668 -0.02670 -0.03937 D39 2.95542 -0.00038 0.00000 -0.02830 -0.02836 2.92706 D40 2.73531 0.00001 0.00000 -0.00457 -0.00457 2.73074 D41 -0.57979 -0.00015 0.00000 -0.00619 -0.00623 -0.58602 D42 1.64893 -0.00053 0.00000 -0.01223 -0.01233 1.63660 D43 -2.52415 -0.00038 0.00000 -0.01937 -0.01945 -2.54360 D44 -0.50969 -0.00029 0.00000 -0.01754 -0.01761 -0.52730 D45 2.99709 -0.00037 0.00000 -0.03394 -0.03399 2.96309 D46 -1.17599 -0.00021 0.00000 -0.04108 -0.04111 -1.21710 D47 0.83847 -0.00013 0.00000 -0.03925 -0.03928 0.79920 D48 -0.54278 -0.00003 0.00000 -0.00552 -0.00556 -0.54834 D49 1.56733 0.00012 0.00000 -0.01267 -0.01268 1.55465 D50 -2.70139 0.00021 0.00000 -0.01083 -0.01084 -2.71224 D51 -1.21539 0.00028 0.00000 0.01281 0.01277 -1.20262 D52 1.74895 0.00011 0.00000 0.01760 0.01754 1.76649 D53 -2.97315 0.00049 0.00000 0.03131 0.03135 -2.94180 D54 -0.00881 0.00032 0.00000 0.03611 0.03612 0.02732 D55 0.58194 0.00012 0.00000 0.00243 0.00247 0.58441 D56 -2.73690 -0.00005 0.00000 0.00723 0.00724 -2.72966 D57 -0.01817 -0.00003 0.00000 0.00306 0.00307 -0.01510 D58 -2.11168 -0.00008 0.00000 0.00825 0.00823 -2.10345 D59 2.14257 -0.00018 0.00000 0.00666 0.00665 2.14922 D60 -2.18287 0.00016 0.00000 -0.00073 -0.00070 -2.18358 D61 2.00680 0.00011 0.00000 0.00445 0.00445 2.01125 D62 -0.02213 0.00002 0.00000 0.00286 0.00287 -0.01926 D63 2.07121 0.00007 0.00000 -0.00244 -0.00242 2.06880 D64 -0.02230 0.00002 0.00000 0.00274 0.00274 -0.01956 D65 -2.05123 -0.00008 0.00000 0.00115 0.00116 -2.05008 D66 -0.00816 0.00002 0.00000 0.00370 0.00369 -0.00447 D67 -2.97354 0.00019 0.00000 -0.00123 -0.00121 -2.97475 D68 2.96107 -0.00013 0.00000 0.00227 0.00223 2.96330 D69 -0.00431 0.00003 0.00000 -0.00266 -0.00267 -0.00698 D70 1.69810 0.00047 0.00000 0.08003 0.07989 1.77799 D71 -1.89047 0.00022 0.00000 0.04674 0.04692 -1.84355 D72 -1.75590 -0.00029 0.00000 -0.06391 -0.06382 -1.81972 D73 1.86919 -0.00025 0.00000 -0.04575 -0.04595 1.82324 D74 -0.02156 0.00002 0.00000 0.00292 0.00287 -0.01869 D75 -1.95019 -0.00015 0.00000 0.02784 0.02770 -1.92249 D76 1.20759 -0.00026 0.00000 0.02021 0.02012 1.22771 D77 -3.11098 0.00018 0.00000 -0.00116 -0.00088 -3.11186 D78 1.12441 0.00022 0.00000 0.00364 0.00370 1.12811 D79 -0.98618 0.00000 0.00000 0.00235 0.00244 -0.98374 D80 0.95206 -0.00007 0.00000 -0.01278 -0.01290 0.93917 D81 -1.09573 -0.00003 0.00000 -0.00798 -0.00832 -1.10405 D82 3.07686 -0.00025 0.00000 -0.00926 -0.00957 3.06729 D83 -1.15890 -0.00017 0.00000 -0.02030 -0.01982 -1.17872 D84 3.07649 -0.00013 0.00000 -0.01550 -0.01524 3.06125 D85 0.96590 -0.00035 0.00000 -0.01679 -0.01649 0.94940 D86 1.95855 0.00016 0.00000 -0.02234 -0.02205 1.93651 D87 -1.19768 0.00023 0.00000 -0.01259 -0.01238 -1.21006 D88 -3.13647 -0.00019 0.00000 -0.00451 -0.00479 -3.14125 D89 -1.09014 -0.00026 0.00000 -0.00766 -0.00773 -1.09788 D90 1.02421 -0.00002 0.00000 -0.00812 -0.00827 1.01594 D91 -0.91649 0.00008 0.00000 0.00461 0.00476 -0.91173 D92 1.12983 0.00001 0.00000 0.00147 0.00182 1.13164 D93 -3.03900 0.00025 0.00000 0.00100 0.00128 -3.03772 D94 1.18967 0.00016 0.00000 0.01481 0.01432 1.20399 D95 -3.04719 0.00009 0.00000 0.01167 0.01137 -3.03582 D96 -0.93284 0.00034 0.00000 0.01120 0.01083 -0.92200 D97 0.98335 0.00005 0.00000 -0.00724 -0.00745 0.97590 D98 2.99759 0.00013 0.00000 -0.00516 -0.00537 2.99223 D99 -1.17865 0.00030 0.00000 -0.01207 -0.01225 -1.19090 D100 -1.82090 -0.00012 0.00000 -0.00440 -0.00441 -1.82531 D101 1.14719 -0.00027 0.00000 -0.00602 -0.00607 1.14112 D102 1.21495 -0.00036 0.00000 -0.00148 -0.00141 1.21354 D103 -2.95813 -0.00020 0.00000 -0.00862 -0.00853 -2.96665 D104 -0.94366 -0.00012 0.00000 -0.00679 -0.00669 -0.95035 D105 -1.15831 0.00038 0.00000 0.01186 0.01193 -1.14639 D106 1.80603 0.00021 0.00000 0.01665 0.01670 1.82273 Item Value Threshold Converged? Maximum Force 0.007924 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.110810 0.001800 NO RMS Displacement 0.022984 0.001200 NO Predicted change in Energy=-9.518228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446055 -1.407087 0.188418 2 6 0 1.637419 -1.256547 -1.191205 3 1 0 0.904752 -2.221409 0.675402 4 1 0 1.286647 -1.946623 -1.962505 5 8 0 3.433119 -0.181442 -0.111739 6 6 0 2.587594 -0.738609 0.860381 7 6 0 2.898150 -0.491810 -1.370908 8 8 0 3.533670 -0.102109 -2.334496 9 8 0 2.931236 -0.586486 2.019326 10 6 0 -0.125456 -0.011790 0.784442 11 6 0 0.231526 0.239531 -1.892918 12 1 0 -0.106323 -0.248124 1.860586 13 1 0 -1.249503 -1.774679 0.264761 14 1 0 0.523437 0.218503 -2.955592 15 6 0 -1.177937 -0.692393 -0.022162 16 1 0 -2.164982 -0.223809 0.252651 17 6 0 -0.971314 -0.561079 -1.525436 18 1 0 -1.868172 -0.048232 -1.973943 19 1 0 -0.918053 -1.577695 -1.997727 20 6 0 0.473802 1.148776 0.308940 21 1 0 0.942928 1.866326 0.998862 22 6 0 0.655329 1.279493 -1.072260 23 1 0 1.262607 2.104261 -1.474944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400943 0.000000 3 H 1.092375 2.225305 0.000000 4 H 2.223281 1.092771 2.679535 0.000000 5 O 2.353874 2.354918 3.342708 3.338943 0.000000 6 C 1.483748 2.319504 2.250526 3.334733 1.403697 7 C 2.319010 1.485449 3.339541 2.250202 1.402864 8 O 3.525082 2.497121 4.523509 2.930823 2.226445 9 O 2.496272 3.525685 2.930143 4.517701 2.226519 10 C 2.184432 2.925804 2.440417 3.644630 3.673606 11 C 2.918628 2.169605 3.620183 2.428454 3.687820 12 H 2.559144 3.656635 2.514117 4.409228 4.052427 13 H 2.721578 3.274540 2.238081 3.379694 4.960555 14 H 3.657672 2.555345 4.391206 2.501295 4.088240 15 C 2.727722 3.100187 2.676206 3.378194 4.640144 16 H 3.800508 4.196369 3.686786 4.448454 5.610108 17 C 3.081672 2.720454 3.334668 2.684985 4.641304 18 H 4.184064 3.789706 4.408042 3.681970 5.620431 19 H 3.224492 2.698898 3.298880 2.235632 4.943600 20 C 2.737196 3.064314 3.417333 3.924497 3.271699 21 H 3.409573 3.876990 4.100691 4.840084 3.409962 22 C 3.071200 2.722159 3.920823 3.405719 3.282233 23 H 3.889728 3.393526 4.843910 4.080190 3.434223 6 7 8 9 10 6 C 0.000000 7 C 2.266276 0.000000 8 O 3.392261 1.218300 0.000000 9 O 1.218354 3.391717 4.421914 0.000000 10 C 2.809745 3.744082 4.808861 3.346427 0.000000 11 C 3.753461 2.813937 3.349010 4.824561 2.712721 12 H 2.915162 4.419140 5.556041 3.060466 1.101955 13 H 4.018894 4.639417 5.694943 4.687097 2.154374 14 H 4.442798 2.941944 3.090317 5.585276 3.802887 15 C 3.867847 4.298120 5.281531 4.589574 1.490486 16 H 4.818851 5.323821 6.259615 5.405932 2.118353 17 C 4.288294 3.873168 4.600013 5.272180 2.520463 18 H 5.325773 4.824753 5.414130 6.266596 3.262986 19 H 4.600262 4.016897 4.701979 5.651216 3.289489 20 C 2.886941 3.375038 4.232643 3.460569 1.390009 21 H 3.083795 3.872921 4.658107 3.318283 2.171345 22 C 3.397277 2.873492 3.433208 4.268435 2.392568 23 H 3.910401 3.070083 3.280949 4.715333 3.392523 11 12 13 14 15 11 C 0.000000 12 H 3.800097 0.000000 13 H 3.302433 2.486743 0.000000 14 H 1.102239 4.879540 4.181718 0.000000 15 C 2.520871 2.211441 1.121959 3.511326 0.000000 16 H 3.249830 2.612302 1.800958 4.209045 1.126654 17 C 1.490920 3.508746 2.180601 2.210740 1.523079 18 H 2.120873 4.224652 2.893988 2.598957 2.168136 19 H 2.152864 4.160919 2.295107 2.494338 2.180403 20 C 2.394494 2.166906 3.393866 3.394855 2.495551 21 H 3.393368 2.512846 4.313071 4.304533 3.476723 22 C 1.390902 3.393423 3.839789 2.165648 2.889966 23 H 2.171416 4.305048 4.937959 2.508939 3.985988 16 17 18 19 20 16 H 0.000000 17 C 2.167992 0.000000 18 H 2.253141 1.126288 0.000000 19 H 2.907239 1.122231 1.800708 0.000000 20 C 2.974951 2.894288 3.482703 3.832965 0.000000 21 H 3.818978 3.991078 4.517232 4.929917 1.100432 22 C 3.459690 2.497808 2.990642 3.390508 1.399197 23 H 4.489193 3.478072 3.831971 4.311076 2.171959 21 22 23 21 H 0.000000 22 C 2.171781 0.000000 23 H 2.505698 1.100537 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 -0.283394 0.701868 -1.046823 2 6 0 -0.282320 -0.699074 -1.047544 3 1 0 0.133989 1.343607 -1.826083 4 1 0 0.119345 -1.335854 -1.839583 5 8 0 -2.127812 0.001076 0.236818 6 6 0 -1.455722 1.134533 -0.246851 7 6 0 -1.454813 -1.131742 -0.244662 8 8 0 -1.931476 -2.209876 0.063031 9 8 0 -1.936943 2.212029 0.056156 10 6 0 1.286431 1.354049 0.325056 11 6 0 1.300019 -1.358303 0.282419 12 1 0 1.111070 2.436519 0.216376 13 1 0 2.348428 1.187026 -1.541918 14 1 0 1.148748 -2.442469 0.153458 15 6 0 2.387453 0.777887 -0.497948 16 1 0 3.359200 1.133508 -0.052313 17 6 0 2.388308 -0.744827 -0.531286 18 1 0 3.368336 -1.118569 -0.120936 19 1 0 2.329420 -1.107463 -1.591677 20 6 0 0.833356 0.678289 1.452087 21 1 0 0.327089 1.215717 2.268061 22 6 0 0.843042 -0.720716 1.431012 23 1 0 0.350078 -1.289641 2.233815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574874 0.8662140 0.6588310 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 423.5796564367 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= 12.467567 Diff= 0.813D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.414919 Diff=-0.129D+02 RMSDP= 0.513D-02. It= 3 PL= 0.151D-01 DiagD=F ESCF= -1.295526 Diff=-0.881D+00 RMSDP= 0.241D-02. It= 4 PL= 0.422D-02 DiagD=F ESCF= -1.432887 Diff=-0.137D+00 RMSDP= 0.296D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.393630 Diff= 0.393D-01 RMSDP= 0.135D-03. It= 6 PL= 0.888D-03 DiagD=F ESCF= -1.394066 Diff=-0.436D-03 RMSDP= 0.152D-03. It= 7 PL= 0.169D-03 DiagD=F ESCF= -1.394403 Diff=-0.337D-03 RMSDP= 0.229D-04. It= 8 PL= 0.958D-04 DiagD=F ESCF= -1.394251 Diff= 0.153D-03 RMSDP= 0.166D-04. It= 9 PL= 0.662D-04 DiagD=F ESCF= -1.394255 Diff=-0.459D-05 RMSDP= 0.337D-04. It= 10 PL= 0.776D-05 DiagD=F ESCF= -1.394267 Diff=-0.118D-04 RMSDP= 0.341D-05. It= 11 PL= 0.596D-05 DiagD=F ESCF= -1.394260 Diff= 0.675D-05 RMSDP= 0.253D-05. 3-point extrapolation. It= 12 PL= 0.432D-05 DiagD=F ESCF= -1.394260 Diff=-0.102D-06 RMSDP= 0.529D-05. It= 13 PL= 0.157D-04 DiagD=F ESCF= -1.394260 Diff=-0.756D-07 RMSDP= 0.311D-05. It= 14 PL= 0.511D-05 DiagD=F ESCF= -1.394260 Diff= 0.141D-06 RMSDP= 0.232D-05. It= 15 PL= 0.387D-05 DiagD=F ESCF= -1.394260 Diff=-0.853D-07 RMSDP= 0.585D-05. It= 16 PL= 0.918D-06 DiagD=F ESCF= -1.394261 Diff=-0.323D-06 RMSDP= 0.282D-06. It= 17 PL= 0.595D-06 DiagD=F ESCF= -1.394260 Diff= 0.216D-06 RMSDP= 0.211D-06. It= 18 PL= 0.413D-06 DiagD=F ESCF= -1.394260 Diff=-0.709D-09 RMSDP= 0.426D-06. It= 19 PL= 0.120D-06 DiagD=F ESCF= -1.394260 Diff=-0.182D-08 RMSDP= 0.524D-07. Energy= -0.051239131505 NIter= 20. Dipole moment= 2.245176 -0.006012 -0.784950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001693860 -0.003831246 0.001587958 2 6 -0.000058573 -0.004489468 -0.002666795 3 1 -0.001267470 0.001215915 0.001015884 4 1 -0.001156113 0.001531346 -0.001256258 5 8 0.005312191 0.002431332 0.001092535 6 6 -0.001338100 -0.000229424 0.004115539 7 6 -0.000537607 0.000757922 -0.004426145 8 8 0.003282116 0.001766114 -0.005665013 9 8 0.001472631 0.000537161 0.006568499 10 6 -0.001880965 -0.000272475 0.000788673 11 6 -0.002111246 0.001038324 -0.001075806 12 1 -0.000433087 0.000714505 0.000297573 13 1 0.000252577 -0.000033163 -0.000085788 14 1 -0.000127907 0.000396892 -0.000099516 15 6 -0.000123295 0.000855202 0.000030298 16 1 0.000032486 -0.000226692 0.000134043 17 6 0.000120585 0.000524090 0.000063247 18 1 0.000103435 -0.000028517 -0.000134408 19 1 0.000063373 -0.000026752 0.000131095 20 6 -0.000104821 -0.001591369 0.001414682 21 1 0.000054512 0.000017246 0.000179865 22 6 -0.000052772 -0.001007484 -0.001906844 23 1 0.000191911 -0.000049457 -0.000103317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006568499 RMS 0.001885408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007467965 RMS 0.001371238 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.10133 0.00341 0.00734 0.00754 0.00892 Eigenvalues --- 0.01009 0.01490 0.02013 0.02219 0.02276 Eigenvalues --- 0.02706 0.03059 0.03240 0.03690 0.03979 Eigenvalues --- 0.04727 0.05081 0.05151 0.05401 0.05563 Eigenvalues --- 0.06378 0.06724 0.06854 0.07869 0.08342 Eigenvalues --- 0.08469 0.08522 0.08637 0.09241 0.10330 Eigenvalues --- 0.11485 0.11979 0.12901 0.14051 0.15614 Eigenvalues --- 0.15817 0.19065 0.20883 0.24949 0.25000 Eigenvalues --- 0.27509 0.30366 0.31111 0.31556 0.32187 Eigenvalues --- 0.32531 0.32719 0.32729 0.33102 0.34048 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34310 Eigenvalues --- 0.34801 0.35466 0.36616 0.40858 0.44886 Eigenvalues --- 0.49633 0.87392 0.898891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12626 0.00174 0.01448 -0.00168 0.02067 R6 R7 R8 R9 R10 1 0.19599 0.19182 0.00491 -0.00002 0.01726 R11 R12 R13 R14 R15 1 0.01777 -0.00578 -0.06599 -0.17239 -0.00818 R16 R17 R18 R19 R20 1 -0.06471 -0.16853 -0.00633 -0.00514 -0.02666 R21 R22 R23 R24 R25 1 -0.00473 -0.00586 0.00270 0.06943 0.00159 R26 R27 A1 A2 A3 1 0.45025 0.42249 0.05645 0.01597 0.00830 A4 A5 A6 A7 A8 1 0.05160 0.01784 0.00824 0.13321 0.12164 A9 A10 A11 A12 A13 1 -0.01868 -0.00608 0.02975 -0.02363 -0.00870 A14 A15 A16 A17 A18 1 0.02827 -0.01954 -0.02978 -0.00498 -0.07588 A19 A20 A21 A22 A23 1 -0.00054 0.02278 0.01824 -0.03238 -0.00102 A24 A25 A26 A27 A28 1 -0.06845 -0.00194 0.02241 0.01776 0.00014 A29 A30 A31 A32 A33 1 -0.01130 0.01615 -0.00378 0.00391 -0.00696 A34 A35 A36 A37 A38 1 0.01140 -0.00776 0.00105 -0.00857 0.00673 A39 A40 A41 A42 A43 1 -0.00443 0.00267 0.01829 -0.02252 0.01797 A44 A45 A46 A47 A48 1 0.00336 -0.02354 -0.01762 -0.11225 -0.03022 A49 A50 A51 A52 A53 1 -0.01922 -0.10012 -0.02882 -0.03601 -0.02174 A54 A55 A56 A57 D1 1 -0.05425 -0.03907 -0.01733 -0.04597 -0.01399 D2 D3 D4 D5 D6 1 -0.16967 0.15633 0.00066 0.09367 -0.10294 D7 D8 D9 D10 D11 1 -0.00828 -0.01409 0.16775 0.16194 -0.08691 D12 D13 D14 D15 D16 1 0.09349 0.00717 0.01267 -0.15416 -0.14866 D17 D18 D19 D20 D21 1 -0.01132 -0.01939 -0.02011 0.01212 0.01781 D22 D23 D24 D25 D26 1 0.02088 0.01315 0.01802 -0.01274 -0.01724 D27 D28 D29 D30 D31 1 0.01257 0.00185 -0.00468 0.04933 0.03861 D32 D33 D34 D35 D36 1 0.03208 -0.07563 -0.08635 -0.09289 0.06625 D37 D38 D39 D40 D41 1 0.05390 -0.01175 -0.02410 0.11354 0.10119 D42 D43 D44 D45 D46 1 0.01785 0.00881 -0.00021 -0.01921 -0.02824 D47 D48 D49 D50 D51 1 -0.03727 0.09500 0.08596 0.07694 -0.05487 D52 D53 D54 D55 D56 1 -0.07170 0.02098 0.00415 -0.09260 -0.10943 D57 D58 D59 D60 D61 1 -0.00327 0.00519 0.01169 -0.01844 -0.00997 D62 D63 D64 D65 D66 1 -0.00348 -0.01206 -0.00359 0.00290 -0.00653 D67 D68 D69 D70 D71 1 0.00747 -0.01620 -0.00220 -0.13691 0.03342 D72 D73 D74 D75 D76 1 0.12190 -0.03378 -0.00102 0.01799 0.01218 D77 D78 D79 D80 D81 1 -0.01129 -0.00215 -0.00792 -0.02344 -0.01430 D82 D83 D84 D85 D86 1 -0.02008 -0.01054 -0.00140 -0.00718 -0.01972 D87 D88 D89 D90 D91 1 -0.01422 0.01464 0.00376 0.01106 0.02519 D92 D93 D94 D95 D96 1 0.01431 0.02161 0.01242 0.00154 0.00883 D97 D98 D99 D100 D101 1 -0.00242 -0.01314 -0.01967 0.05916 0.04682 D102 D103 D104 D105 D106 1 0.03399 0.02495 0.01593 -0.04819 -0.06502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07617 -0.12626 0.00275 -0.10133 2 R2 0.01998 0.00174 -0.00036 0.00341 3 R3 0.00750 0.01448 -0.00007 0.00734 4 R4 0.01595 -0.00168 -0.00036 0.00754 5 R5 0.00689 0.02067 -0.00006 0.00892 6 R6 0.12970 0.19599 0.00044 0.01009 7 R7 0.12932 0.19182 0.00021 0.01490 8 R8 -0.02658 0.00491 -0.00002 0.02013 9 R9 -0.02714 -0.00002 -0.00038 0.02219 10 R10 -0.00784 0.01726 0.00004 0.02276 11 R11 -0.00783 0.01777 -0.00008 0.02706 12 R12 0.00733 -0.00578 -0.00020 0.03059 13 R13 0.04041 -0.06599 0.00016 0.03240 14 R14 0.04505 -0.17239 0.00012 0.03690 15 R15 0.00732 -0.00818 -0.00003 0.03979 16 R16 0.03905 -0.06471 0.00026 0.04727 17 R17 0.04355 -0.16853 0.00002 0.05081 18 R18 0.00982 -0.00633 -0.00017 0.05151 19 R19 0.00881 -0.00514 -0.00026 0.05401 20 R20 0.02806 -0.02666 -0.00022 0.05563 21 R21 0.00890 -0.00473 0.00008 0.06378 22 R22 0.00978 -0.00586 -0.00063 0.06724 23 R23 -0.00275 0.00270 0.00009 0.06854 24 R24 -0.02768 0.06943 0.00011 0.07869 25 R25 -0.00273 0.00159 -0.00028 0.08342 26 R26 -0.22032 0.45025 0.00003 0.08469 27 R27 -0.19732 0.42249 -0.00019 0.08522 28 A1 -0.05826 0.05645 0.00030 0.08637 29 A2 -0.02022 0.01597 0.00142 0.09241 30 A3 -0.01207 0.00830 0.00042 0.10330 31 A4 -0.06792 0.05160 -0.00002 0.11485 32 A5 -0.01852 0.01784 -0.00013 0.11979 33 A6 -0.00786 0.00824 0.00047 0.12901 34 A7 -0.16293 0.13321 -0.00023 0.14051 35 A8 -0.15148 0.12164 -0.00008 0.15614 36 A9 0.01265 -0.01868 -0.00038 0.15817 37 A10 0.01343 -0.00608 -0.00019 0.19065 38 A11 0.01040 0.02975 -0.00112 0.20883 39 A12 -0.02387 -0.02363 0.00053 0.24949 40 A13 0.01283 -0.00870 -0.00001 0.25000 41 A14 0.01056 0.02827 0.00171 0.27509 42 A15 -0.02342 -0.01954 -0.00005 0.30366 43 A16 0.01683 -0.02978 -0.00027 0.31111 44 A17 0.04703 -0.00498 -0.00058 0.31556 45 A18 0.10118 -0.07588 0.00037 0.32187 46 A19 -0.00915 -0.00054 0.00073 0.32531 47 A20 -0.00759 0.02278 0.00005 0.32719 48 A21 -0.04498 0.01824 0.00019 0.32729 49 A22 0.03868 -0.03238 0.00122 0.33102 50 A23 0.03397 -0.00102 -0.00004 0.34048 51 A24 0.09172 -0.06845 -0.00005 0.34057 52 A25 -0.00996 -0.00194 0.00011 0.34284 53 A26 -0.01145 0.02241 0.00002 0.34285 54 A27 -0.04204 0.01776 0.00000 0.34286 55 A28 0.00313 0.00014 0.00050 0.34310 56 A29 0.00670 -0.01130 -0.00001 0.34801 57 A30 -0.02371 0.01615 -0.00013 0.35466 58 A31 -0.00081 -0.00378 -0.00110 0.36616 59 A32 0.00758 0.00391 0.01147 0.40858 60 A33 0.00858 -0.00696 0.00566 0.44886 61 A34 -0.02490 0.01140 0.00720 0.49633 62 A35 0.00649 -0.00776 0.00002 0.87392 63 A36 0.00409 0.00105 0.01101 0.89889 64 A37 0.00885 -0.00857 0.000001000.00000 65 A38 0.00798 0.00673 0.000001000.00000 66 A39 -0.00102 -0.00443 0.000001000.00000 67 A40 -0.00328 0.00267 0.000001000.00000 68 A41 -0.01645 0.01829 0.000001000.00000 69 A42 0.02281 -0.02252 0.000001000.00000 70 A43 -0.01809 0.01797 0.000001000.00000 71 A44 -0.00235 0.00336 0.000001000.00000 72 A45 0.02346 -0.02354 0.000001000.00000 73 A46 -0.01243 -0.01762 0.000001000.00000 74 A47 0.17200 -0.11225 0.000001000.00000 75 A48 0.01384 -0.03022 0.000001000.00000 76 A49 0.00842 -0.01922 0.000001000.00000 77 A50 0.16172 -0.10012 0.000001000.00000 78 A51 0.00390 -0.02882 0.000001000.00000 79 A52 0.01058 -0.03601 0.000001000.00000 80 A53 0.04897 -0.02174 0.000001000.00000 81 A54 0.10937 -0.05425 0.000001000.00000 82 A55 0.02748 -0.03907 0.000001000.00000 83 A56 0.04062 -0.01733 0.000001000.00000 84 A57 0.10000 -0.04597 0.000001000.00000 85 D1 0.00452 -0.01399 0.000001000.00000 86 D2 0.19242 -0.16967 0.000001000.00000 87 D3 -0.18774 0.15633 0.000001000.00000 88 D4 0.00016 0.00066 0.000001000.00000 89 D5 -0.10158 0.09367 0.000001000.00000 90 D6 0.11978 -0.10294 0.000001000.00000 91 D7 -0.00399 -0.00828 0.000001000.00000 92 D8 0.00175 -0.01409 0.000001000.00000 93 D9 -0.19999 0.16775 0.000001000.00000 94 D10 -0.19426 0.16194 0.000001000.00000 95 D11 0.11623 -0.08691 0.000001000.00000 96 D12 -0.10174 0.09349 0.000001000.00000 97 D13 0.00375 0.00717 0.000001000.00000 98 D14 -0.00512 0.01267 0.000001000.00000 99 D15 0.20118 -0.15416 0.000001000.00000 100 D16 0.19231 -0.14866 0.000001000.00000 101 D17 -0.00075 -0.01132 0.000001000.00000 102 D18 0.02507 -0.01939 0.000001000.00000 103 D19 0.02312 -0.02011 0.000001000.00000 104 D20 -0.00657 0.01212 0.000001000.00000 105 D21 -0.03436 0.01781 0.000001000.00000 106 D22 -0.03780 0.02088 0.000001000.00000 107 D23 0.00596 0.01315 0.000001000.00000 108 D24 0.00158 0.01802 0.000001000.00000 109 D25 -0.00592 -0.01274 0.000001000.00000 110 D26 0.00103 -0.01724 0.000001000.00000 111 D27 0.01138 0.01257 0.000001000.00000 112 D28 0.01579 0.00185 0.000001000.00000 113 D29 0.01655 -0.00468 0.000001000.00000 114 D30 -0.03609 0.04933 0.000001000.00000 115 D31 -0.03168 0.03861 0.000001000.00000 116 D32 -0.03092 0.03208 0.000001000.00000 117 D33 0.14870 -0.07563 0.000001000.00000 118 D34 0.15312 -0.08635 0.000001000.00000 119 D35 0.15388 -0.09289 0.000001000.00000 120 D36 -0.08374 0.06625 0.000001000.00000 121 D37 -0.06151 0.05390 0.000001000.00000 122 D38 0.00614 -0.01175 0.000001000.00000 123 D39 0.02837 -0.02410 0.000001000.00000 124 D40 -0.18702 0.11354 0.000001000.00000 125 D41 -0.16479 0.10119 0.000001000.00000 126 D42 -0.03801 0.01785 0.000001000.00000 127 D43 -0.03789 0.00881 0.000001000.00000 128 D44 -0.03335 -0.00021 0.000001000.00000 129 D45 0.02699 -0.01921 0.000001000.00000 130 D46 0.02712 -0.02824 0.000001000.00000 131 D47 0.03166 -0.03727 0.000001000.00000 132 D48 -0.15699 0.09500 0.000001000.00000 133 D49 -0.15687 0.08596 0.000001000.00000 134 D50 -0.15233 0.07694 0.000001000.00000 135 D51 0.08390 -0.05487 0.000001000.00000 136 D52 0.10605 -0.07170 0.000001000.00000 137 D53 -0.02567 0.02098 0.000001000.00000 138 D54 -0.00353 0.00415 0.000001000.00000 139 D55 0.16571 -0.09260 0.000001000.00000 140 D56 0.18786 -0.10943 0.000001000.00000 141 D57 0.00159 -0.00327 0.000001000.00000 142 D58 0.00320 0.00519 0.000001000.00000 143 D59 -0.00518 0.01169 0.000001000.00000 144 D60 0.00913 -0.01844 0.000001000.00000 145 D61 0.01074 -0.00997 0.000001000.00000 146 D62 0.00236 -0.00348 0.000001000.00000 147 D63 0.00086 -0.01206 0.000001000.00000 148 D64 0.00248 -0.00359 0.000001000.00000 149 D65 -0.00590 0.00290 0.000001000.00000 150 D66 0.00100 -0.00653 0.000001000.00000 151 D67 -0.01839 0.00747 0.000001000.00000 152 D68 0.02038 -0.01620 0.000001000.00000 153 D69 0.00099 -0.00220 0.000001000.00000 154 D70 0.19233 -0.13691 0.000001000.00000 155 D71 0.00007 0.03342 0.000001000.00000 156 D72 -0.18531 0.12190 0.000001000.00000 157 D73 0.00260 -0.03378 0.000001000.00000 158 D74 0.00251 -0.00102 0.000001000.00000 159 D75 0.00963 0.01799 0.000001000.00000 160 D76 0.01537 0.01218 0.000001000.00000 161 D77 0.00688 -0.01129 0.000001000.00000 162 D78 0.00652 -0.00215 0.000001000.00000 163 D79 0.02556 -0.00792 0.000001000.00000 164 D80 0.00465 -0.02344 0.000001000.00000 165 D81 0.00429 -0.01430 0.000001000.00000 166 D82 0.02332 -0.02008 0.000001000.00000 167 D83 -0.01301 -0.01054 0.000001000.00000 168 D84 -0.01336 -0.00140 0.000001000.00000 169 D85 0.00567 -0.00718 0.000001000.00000 170 D86 0.00902 -0.01972 0.000001000.00000 171 D87 0.00015 -0.01422 0.000001000.00000 172 D88 -0.01313 0.01464 0.000001000.00000 173 D89 -0.01187 0.00376 0.000001000.00000 174 D90 -0.03066 0.01106 0.000001000.00000 175 D91 -0.01912 0.02519 0.000001000.00000 176 D92 -0.01786 0.01431 0.000001000.00000 177 D93 -0.03665 0.02161 0.000001000.00000 178 D94 0.00301 0.01242 0.000001000.00000 179 D95 0.00428 0.00154 0.000001000.00000 180 D96 -0.01452 0.00883 0.000001000.00000 181 D97 -0.00049 -0.00242 0.000001000.00000 182 D98 0.00392 -0.01314 0.000001000.00000 183 D99 0.00468 -0.01967 0.000001000.00000 184 D100 -0.07319 0.05916 0.000001000.00000 185 D101 -0.05096 0.04682 0.000001000.00000 186 D102 -0.02315 0.03399 0.000001000.00000 187 D103 -0.02302 0.02495 0.000001000.00000 188 D104 -0.01848 0.01593 0.000001000.00000 189 D105 0.06644 -0.04819 0.000001000.00000 190 D106 0.08858 -0.06502 0.000001000.00000 RFO step: Lambda0=7.482405621D-05 Lambda=-7.77584505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00953533 RMS(Int)= 0.00008099 Iteration 2 RMS(Cart)= 0.00007960 RMS(Int)= 0.00002478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64740 0.00654 0.00000 0.01435 0.01437 2.66176 R2 2.06429 0.00024 0.00000 0.00016 0.00018 2.06447 R3 2.80388 0.00583 0.00000 0.00964 0.00964 2.81351 R4 2.06504 0.00020 0.00000 0.00073 0.00073 2.06577 R5 2.80709 0.00566 0.00000 0.00955 0.00956 2.81665 R6 4.61172 0.00005 0.00000 -0.04315 -0.04317 4.56855 R7 4.58911 0.00032 0.00000 -0.04235 -0.04236 4.54675 R8 2.65260 0.00735 0.00000 0.01285 0.01284 2.66544 R9 2.65103 0.00747 0.00000 0.01289 0.01288 2.66391 R10 2.30235 0.00673 0.00000 0.00441 0.00441 2.30677 R11 2.30225 0.00676 0.00000 0.00441 0.00441 2.30667 R12 2.08239 0.00013 0.00000 0.00050 0.00050 2.08289 R13 2.81661 -0.00013 0.00000 0.00149 0.00149 2.81810 R14 2.62674 -0.00069 0.00000 0.00365 0.00364 2.63038 R15 2.08293 0.00005 0.00000 0.00053 0.00053 2.08346 R16 2.81743 -0.00009 0.00000 0.00158 0.00158 2.81901 R17 2.62842 -0.00084 0.00000 0.00346 0.00346 2.63188 R18 2.12019 -0.00001 0.00000 0.00058 0.00058 2.12078 R19 2.12907 -0.00009 0.00000 -0.00012 -0.00012 2.12894 R20 2.87820 0.00085 0.00000 0.00135 0.00136 2.87956 R21 2.12838 -0.00004 0.00000 -0.00003 -0.00003 2.12835 R22 2.12071 -0.00003 0.00000 0.00048 0.00048 2.12119 R23 2.07951 0.00015 0.00000 0.00019 0.00019 2.07971 R24 2.64410 0.00242 0.00000 -0.00012 -0.00013 2.64397 R25 2.07971 0.00011 0.00000 0.00008 0.00008 2.07979 R26 4.12798 0.00107 0.00000 -0.01120 -0.01119 4.11679 R27 4.09996 0.00132 0.00000 -0.01443 -0.01442 4.08553 A1 2.19791 0.00012 0.00000 0.00373 0.00367 2.20158 A2 1.86762 0.00083 0.00000 0.00178 0.00174 1.86936 A3 2.11204 -0.00065 0.00000 -0.00354 -0.00344 2.10859 A4 2.19367 0.00022 0.00000 0.00547 0.00538 2.19906 A5 1.86543 0.00088 0.00000 0.00158 0.00156 1.86699 A6 2.10848 -0.00070 0.00000 -0.00491 -0.00483 2.10366 A7 1.10867 0.00050 0.00000 0.01326 0.01326 1.12192 A8 1.10488 0.00050 0.00000 0.01133 0.01131 1.11618 A9 1.87978 0.00160 0.00000 0.00523 0.00515 1.88492 A10 1.90564 -0.00165 0.00000 -0.00408 -0.00413 1.90150 A11 2.35189 0.00019 0.00000 0.00011 0.00012 2.35201 A12 2.02563 0.00146 0.00000 0.00392 0.00394 2.02957 A13 1.90600 -0.00164 0.00000 -0.00395 -0.00401 1.90200 A14 2.35053 0.00022 0.00000 -0.00005 -0.00006 2.35047 A15 2.02664 0.00142 0.00000 0.00394 0.00392 2.03057 A16 1.41225 -0.00006 0.00000 0.01012 0.01011 1.42237 A17 1.43080 0.00065 0.00000 0.00400 0.00401 1.43481 A18 2.16361 -0.00027 0.00000 0.00031 0.00030 2.16390 A19 2.02954 0.00033 0.00000 0.00089 0.00080 2.03034 A20 2.10094 0.00029 0.00000 -0.00373 -0.00374 2.09719 A21 2.09504 -0.00068 0.00000 -0.00223 -0.00224 2.09280 A22 1.41024 -0.00018 0.00000 0.00642 0.00642 1.41666 A23 1.44464 0.00062 0.00000 0.00409 0.00410 1.44874 A24 2.16230 -0.00024 0.00000 0.00303 0.00303 2.16533 A25 2.02756 0.00029 0.00000 0.00043 0.00036 2.02793 A26 2.09718 0.00032 0.00000 -0.00313 -0.00316 2.09402 A27 2.09659 -0.00063 0.00000 -0.00229 -0.00230 2.09428 A28 1.92531 -0.00024 0.00000 -0.00143 -0.00143 1.92387 A29 1.87205 -0.00009 0.00000 0.00137 0.00136 1.87341 A30 1.98119 0.00044 0.00000 0.00024 0.00024 1.98143 A31 1.85765 0.00008 0.00000 -0.00021 -0.00021 1.85745 A32 1.92221 0.00005 0.00000 -0.00188 -0.00189 1.92033 A33 1.90048 -0.00028 0.00000 0.00205 0.00205 1.90253 A34 1.98124 0.00050 0.00000 0.00056 0.00055 1.98180 A35 1.87524 -0.00020 0.00000 0.00039 0.00039 1.87563 A36 1.92243 -0.00016 0.00000 -0.00077 -0.00077 1.92166 A37 1.90104 -0.00026 0.00000 0.00204 0.00204 1.90307 A38 1.92167 -0.00002 0.00000 -0.00213 -0.00213 1.91954 A39 1.85740 0.00010 0.00000 0.00000 0.00000 1.85740 A40 2.11034 -0.00032 0.00000 -0.00147 -0.00147 2.10887 A41 2.06192 0.00037 0.00000 0.00074 0.00074 2.06267 A42 2.09748 0.00001 0.00000 0.00122 0.00121 2.09869 A43 2.06354 0.00027 0.00000 -0.00015 -0.00014 2.06340 A44 2.10898 -0.00025 0.00000 -0.00112 -0.00113 2.10786 A45 2.09762 0.00004 0.00000 0.00135 0.00134 2.09897 A46 1.87374 -0.00043 0.00000 0.00122 0.00120 1.87494 A47 1.56883 -0.00055 0.00000 -0.01797 -0.01794 1.55089 A48 1.71342 0.00033 0.00000 0.01500 0.01496 1.72839 A49 1.87978 -0.00061 0.00000 -0.00171 -0.00170 1.87808 A50 1.56996 -0.00051 0.00000 -0.01615 -0.01611 1.55385 A51 1.72727 0.00029 0.00000 0.01565 0.01562 1.74289 A52 1.68804 -0.00003 0.00000 0.01303 0.01302 1.70106 A53 1.63952 0.00054 0.00000 0.00589 0.00587 1.64539 A54 1.70098 -0.00033 0.00000 -0.00439 -0.00437 1.69661 A55 1.69819 -0.00016 0.00000 0.00892 0.00891 1.70711 A56 1.64364 0.00049 0.00000 0.00665 0.00663 1.65027 A57 1.69845 -0.00027 0.00000 -0.00183 -0.00181 1.69664 D1 -0.02304 0.00011 0.00000 0.00096 0.00098 -0.02206 D2 -2.66327 -0.00051 0.00000 -0.00158 -0.00161 -2.66488 D3 2.63861 0.00059 0.00000 0.00400 0.00405 2.64266 D4 -0.00162 -0.00004 0.00000 0.00145 0.00146 -0.00017 D5 -1.94659 0.00093 0.00000 0.01138 0.01141 -1.93518 D6 1.73622 -0.00001 0.00000 0.00627 0.00632 1.74253 D7 0.01560 -0.00028 0.00000 -0.01405 -0.01402 0.00158 D8 -3.11738 -0.00015 0.00000 -0.00643 -0.00639 -3.12377 D9 2.70579 0.00040 0.00000 -0.00888 -0.00889 2.69691 D10 -0.42718 0.00053 0.00000 -0.00126 -0.00127 -0.42845 D11 1.95390 -0.00110 0.00000 -0.01308 -0.01313 1.94078 D12 -1.75275 0.00005 0.00000 -0.00797 -0.00803 -1.76078 D13 -0.01286 0.00034 0.00000 0.01159 0.01156 -0.00130 D14 3.12376 0.00018 0.00000 -0.00377 -0.00380 3.11996 D15 -2.68265 -0.00053 0.00000 0.00572 0.00573 -2.67692 D16 0.45397 -0.00070 0.00000 -0.00964 -0.00963 0.44434 D17 -2.19452 0.00000 0.00000 -0.00231 -0.00235 -2.19687 D18 2.02244 -0.00019 0.00000 0.00029 0.00026 2.02270 D19 -0.08887 0.00026 0.00000 0.00015 0.00013 -0.08874 D20 2.22362 0.00000 0.00000 -0.00006 -0.00001 2.22360 D21 -1.99845 0.00019 0.00000 -0.00212 -0.00209 -2.00054 D22 0.12421 -0.00022 0.00000 -0.00124 -0.00120 0.12301 D23 -0.02358 0.00047 0.00000 0.02118 0.02118 -0.00240 D24 3.11120 0.00036 0.00000 0.01514 0.01514 3.12634 D25 0.02257 -0.00049 0.00000 -0.02027 -0.02027 0.00230 D26 -3.11509 -0.00036 0.00000 -0.00810 -0.00808 -3.12316 D27 0.56036 -0.00008 0.00000 -0.00399 -0.00398 0.55637 D28 2.57668 -0.00015 0.00000 -0.00423 -0.00422 2.57246 D29 -1.60645 -0.00029 0.00000 -0.00058 -0.00057 -1.60701 D30 -0.76042 -0.00027 0.00000 -0.01754 -0.01755 -0.77797 D31 1.25590 -0.00034 0.00000 -0.01778 -0.01779 1.23812 D32 -2.92723 -0.00049 0.00000 -0.01413 -0.01413 -2.94136 D33 2.73798 -0.00016 0.00000 -0.00172 -0.00172 2.73625 D34 -1.52888 -0.00023 0.00000 -0.00196 -0.00196 -1.53084 D35 0.57117 -0.00037 0.00000 0.00169 0.00169 0.57287 D36 -1.78523 0.00014 0.00000 -0.00148 -0.00147 -1.78670 D37 1.18120 0.00059 0.00000 0.00181 0.00181 1.18301 D38 -0.03937 0.00009 0.00000 0.00998 0.00997 -0.02940 D39 2.92706 0.00055 0.00000 0.01327 0.01325 2.94031 D40 2.73074 -0.00002 0.00000 -0.00553 -0.00553 2.72521 D41 -0.58602 0.00043 0.00000 -0.00224 -0.00224 -0.58826 D42 1.63660 0.00030 0.00000 0.00200 0.00199 1.63859 D43 -2.54360 0.00014 0.00000 0.00517 0.00516 -2.53843 D44 -0.52730 0.00007 0.00000 0.00498 0.00498 -0.52232 D45 2.96309 0.00035 0.00000 0.01142 0.01142 2.97452 D46 -1.21710 0.00020 0.00000 0.01459 0.01460 -1.20251 D47 0.79920 0.00012 0.00000 0.01441 0.01441 0.81361 D48 -0.54834 0.00036 0.00000 -0.00355 -0.00354 -0.55188 D49 1.55465 0.00021 0.00000 -0.00038 -0.00037 1.55428 D50 -2.71224 0.00013 0.00000 -0.00056 -0.00056 -2.71279 D51 -1.20262 -0.00057 0.00000 -0.00288 -0.00288 -1.20550 D52 1.76649 -0.00021 0.00000 -0.00223 -0.00223 1.76426 D53 -2.94180 -0.00040 0.00000 -0.01152 -0.01150 -2.95330 D54 0.02732 -0.00004 0.00000 -0.01087 -0.01085 0.01646 D55 0.58441 -0.00039 0.00000 0.00328 0.00328 0.58769 D56 -2.72966 -0.00003 0.00000 0.00394 0.00393 -2.72573 D57 -0.01510 -0.00005 0.00000 0.00089 0.00089 -0.01420 D58 -2.10345 0.00006 0.00000 -0.00138 -0.00138 -2.10483 D59 2.14922 0.00011 0.00000 -0.00136 -0.00136 2.14786 D60 -2.18358 -0.00010 0.00000 0.00406 0.00406 -2.17952 D61 2.01125 0.00001 0.00000 0.00179 0.00179 2.01304 D62 -0.01926 0.00005 0.00000 0.00181 0.00181 -0.01745 D63 2.06880 -0.00007 0.00000 0.00419 0.00419 2.07299 D64 -0.01956 0.00004 0.00000 0.00192 0.00192 -0.01764 D65 -2.05008 0.00008 0.00000 0.00194 0.00194 -2.04814 D66 -0.00447 -0.00003 0.00000 -0.00036 -0.00036 -0.00483 D67 -2.97475 -0.00036 0.00000 -0.00076 -0.00075 -2.97550 D68 2.96330 0.00038 0.00000 0.00263 0.00262 2.96592 D69 -0.00698 0.00005 0.00000 0.00223 0.00223 -0.00475 D70 1.77799 -0.00095 0.00000 -0.01915 -0.01916 1.75883 D71 -1.84355 -0.00048 0.00000 -0.01611 -0.01609 -1.85964 D72 -1.81972 0.00113 0.00000 0.02201 0.02203 -1.79769 D73 1.82324 0.00050 0.00000 0.01946 0.01944 1.84268 D74 -0.01869 0.00006 0.00000 0.00190 0.00190 -0.01679 D75 -1.92249 -0.00017 0.00000 -0.02160 -0.02162 -1.94411 D76 1.22771 -0.00004 0.00000 -0.01397 -0.01399 1.21372 D77 -3.11186 -0.00020 0.00000 -0.00075 -0.00071 -3.11257 D78 1.12811 -0.00063 0.00000 -0.00443 -0.00444 1.12367 D79 -0.98374 0.00002 0.00000 -0.00260 -0.00259 -0.98632 D80 0.93917 -0.00001 0.00000 0.00204 0.00204 0.94121 D81 -1.10405 -0.00044 0.00000 -0.00165 -0.00169 -1.10575 D82 3.06729 0.00021 0.00000 0.00019 0.00016 3.06745 D83 -1.17872 0.00071 0.00000 0.00735 0.00741 -1.17131 D84 3.06125 0.00028 0.00000 0.00366 0.00367 3.06492 D85 0.94940 0.00093 0.00000 0.00550 0.00553 0.95493 D86 1.93651 0.00004 0.00000 0.01629 0.01633 1.95284 D87 -1.21006 -0.00012 0.00000 0.00093 0.00097 -1.20909 D88 -3.14125 0.00018 0.00000 -0.00184 -0.00188 3.14005 D89 -1.09788 0.00054 0.00000 0.00111 0.00111 -1.09677 D90 1.01594 -0.00005 0.00000 -0.00023 -0.00025 1.01569 D91 -0.91173 0.00006 0.00000 -0.00288 -0.00286 -0.91459 D92 1.13164 0.00042 0.00000 0.00008 0.00013 1.13177 D93 -3.03772 -0.00017 0.00000 -0.00127 -0.00123 -3.03896 D94 1.20399 -0.00071 0.00000 -0.00936 -0.00941 1.19458 D95 -3.03582 -0.00035 0.00000 -0.00641 -0.00642 -3.04224 D96 -0.92200 -0.00094 0.00000 -0.00775 -0.00778 -0.92978 D97 0.97590 0.00003 0.00000 0.00027 0.00027 0.97617 D98 2.99223 -0.00005 0.00000 0.00004 0.00004 2.99226 D99 -1.19090 -0.00019 0.00000 0.00369 0.00369 -1.18721 D100 -1.82531 0.00026 0.00000 -0.00176 -0.00177 -1.82707 D101 1.14112 0.00071 0.00000 0.00153 0.00152 1.14264 D102 1.21354 0.00023 0.00000 -0.00210 -0.00210 1.21144 D103 -2.96665 0.00008 0.00000 0.00107 0.00107 -2.96558 D104 -0.95035 0.00000 0.00000 0.00089 0.00089 -0.94947 D105 -1.14639 -0.00067 0.00000 -0.00292 -0.00290 -1.14929 D106 1.82273 -0.00031 0.00000 -0.00226 -0.00226 1.82047 Item Value Threshold Converged? Maximum Force 0.007468 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.053790 0.001800 NO RMS Displacement 0.009519 0.001200 NO Predicted change in Energy=-3.567018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447355 -1.396777 0.192435 2 6 0 1.639428 -1.246532 -1.194840 3 1 0 0.896478 -2.202557 0.683088 4 1 0 1.279385 -1.927213 -1.970752 5 8 0 3.461584 -0.205280 -0.112786 6 6 0 2.599918 -0.739460 0.867859 7 6 0 2.913152 -0.494593 -1.378771 8 8 0 3.553408 -0.114679 -2.346081 9 8 0 2.943003 -0.587772 2.029480 10 6 0 -0.129645 -0.015976 0.786053 11 6 0 0.229840 0.236462 -1.893346 12 1 0 -0.119485 -0.242225 1.864755 13 1 0 -1.251346 -1.778938 0.262074 14 1 0 0.515550 0.224917 -2.958139 15 6 0 -1.182499 -0.695513 -0.022417 16 1 0 -2.170583 -0.230203 0.253951 17 6 0 -0.974878 -0.563025 -1.526178 18 1 0 -1.870845 -0.050708 -1.977026 19 1 0 -0.920864 -1.580538 -1.997050 20 6 0 0.468318 1.147264 0.309815 21 1 0 0.932459 1.866674 1.001333 22 6 0 0.650859 1.278753 -1.071107 23 1 0 1.255939 2.104888 -1.474412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408545 0.000000 3 H 1.092469 2.234407 0.000000 4 H 2.233597 1.093159 2.695423 0.000000 5 O 2.360073 2.361207 3.346984 3.343513 0.000000 6 C 1.488847 2.331178 2.253110 3.348474 1.410489 7 C 2.330490 1.490508 3.351922 2.252118 1.409680 8 O 3.538827 2.503950 4.538103 2.932121 2.237017 9 O 2.503235 3.539705 2.934036 4.534708 2.237080 10 C 2.178513 2.927085 2.417574 3.638429 3.706841 11 C 2.915526 2.161972 3.609880 2.406039 3.716140 12 H 2.566053 3.669269 2.504280 4.416688 4.090976 13 H 2.726515 3.280645 2.229317 3.378179 4.982833 14 H 3.663914 2.556851 4.392752 2.487978 4.118278 15 C 2.730213 3.105072 2.662905 3.372531 4.670760 16 H 3.801861 4.200965 3.671675 4.442006 5.644149 17 C 3.084799 2.722419 3.327296 2.672144 4.669888 18 H 4.186754 3.789964 4.400538 3.666777 5.651025 19 H 3.230491 2.703738 3.297390 2.227548 4.964638 20 C 2.728449 3.060351 3.397640 3.912956 3.311737 21 H 3.401403 3.874924 4.081815 4.831896 3.454088 22 C 3.064214 2.714709 3.906028 3.388602 3.319775 23 H 3.882869 3.384854 4.830953 4.062602 3.472141 6 7 8 9 10 6 C 0.000000 7 C 2.281539 0.000000 8 O 3.410117 1.220635 0.000000 9 O 1.220688 3.409655 4.443190 0.000000 10 C 2.825002 3.764857 4.835792 3.363662 0.000000 11 C 3.767485 2.828320 3.372592 4.840369 2.715167 12 H 2.938741 4.447588 5.589056 3.086320 1.102219 13 H 4.034814 4.656711 5.714708 4.704802 2.154252 14 H 4.462384 2.959830 3.117454 5.606187 3.807004 15 C 3.886027 4.319077 5.307127 4.608867 1.491274 16 H 4.836725 5.346031 6.287892 5.424861 2.120013 17 C 4.306009 3.891426 4.623703 5.290851 2.521923 18 H 5.343732 4.841650 5.437170 6.285989 3.266128 19 H 4.616387 4.032521 4.721195 5.668156 3.289308 20 C 2.900838 3.394736 4.261932 3.477306 1.391938 21 H 3.096800 3.894050 4.690449 3.335218 2.172276 22 C 3.410514 2.890915 3.462947 4.283863 2.394693 23 H 3.922095 3.084283 3.311291 4.730101 3.395234 11 12 13 14 15 11 C 0.000000 12 H 3.804535 0.000000 13 H 3.301754 2.492224 0.000000 14 H 1.102519 4.886900 4.184152 0.000000 15 C 2.522628 2.212891 1.122267 3.514118 0.000000 16 H 3.254334 2.608032 1.801011 4.211884 1.126589 17 C 1.491756 3.511842 2.180074 2.211954 1.523797 18 H 2.121873 4.226490 2.895535 2.594887 2.170274 19 H 2.153221 4.164952 2.291773 2.499329 2.179655 20 C 2.395903 2.166571 3.394434 3.395950 2.496279 21 H 3.395648 2.509888 4.313466 4.306576 3.476480 22 C 1.392733 3.395009 3.839952 2.165588 2.891139 23 H 2.172418 4.307060 4.938215 2.506773 3.987044 16 17 18 19 20 16 H 0.000000 17 C 2.170101 0.000000 18 H 2.258167 1.126272 0.000000 19 H 2.907268 1.122484 1.800901 0.000000 20 C 2.977304 2.894612 3.483743 3.833061 0.000000 21 H 3.818945 3.991201 4.517243 4.930352 1.100533 22 C 3.463129 2.498452 2.991179 3.391641 1.399127 23 H 4.492321 3.478072 3.830926 4.312074 2.172753 21 22 23 21 H 0.000000 22 C 2.172546 0.000000 23 H 2.508127 1.100579 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 -0.279427 0.702563 -1.035310 2 6 0 -0.282951 -0.705975 -1.032577 3 1 0 0.148039 1.344308 -1.809212 4 1 0 0.125158 -1.351011 -1.815120 5 8 0 -2.151988 0.007312 0.221704 6 6 0 -1.460590 1.144999 -0.244255 7 6 0 -1.468347 -1.136518 -0.238170 8 8 0 -1.952940 -2.215259 0.064220 9 8 0 -1.937225 2.227896 0.056133 10 6 0 1.300425 1.353649 0.316013 11 6 0 1.302395 -1.361320 0.283220 12 1 0 1.137816 2.439024 0.213993 13 1 0 2.355915 1.172321 -1.553173 14 1 0 1.154144 -2.447623 0.166966 15 6 0 2.398299 0.769095 -0.506705 16 1 0 3.372863 1.124810 -0.067508 17 6 0 2.392968 -0.754450 -0.533907 18 1 0 3.371984 -1.132619 -0.125244 19 1 0 2.329488 -1.118942 -1.593664 20 6 0 0.849073 0.682307 1.448742 21 1 0 0.351337 1.226187 2.265826 22 6 0 0.852887 -0.716727 1.433067 23 1 0 0.362087 -1.281783 2.239977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532608 0.8589935 0.6520164 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 422.4199888836 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= 12.558008 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.415359 Diff=-0.130D+02 RMSDP= 0.516D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.303794 Diff=-0.888D+00 RMSDP= 0.241D-02. It= 4 PL= 0.339D-02 DiagD=F ESCF= -1.442005 Diff=-0.138D+00 RMSDP= 0.283D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.402278 Diff= 0.397D-01 RMSDP= 0.119D-03. It= 6 PL= 0.705D-03 DiagD=F ESCF= -1.402640 Diff=-0.362D-03 RMSDP= 0.111D-03. It= 7 PL= 0.107D-03 DiagD=F ESCF= -1.402846 Diff=-0.206D-03 RMSDP= 0.834D-05. It= 8 PL= 0.622D-04 DiagD=F ESCF= -1.402751 Diff= 0.948D-04 RMSDP= 0.512D-05. It= 9 PL= 0.388D-04 DiagD=F ESCF= -1.402752 Diff=-0.544D-06 RMSDP= 0.910D-05. It= 10 PL= 0.664D-05 DiagD=F ESCF= -1.402753 Diff=-0.104D-05 RMSDP= 0.577D-06. It= 11 PL= 0.470D-05 DiagD=F ESCF= -1.402752 Diff= 0.645D-06 RMSDP= 0.344D-06. It= 12 PL= 0.280D-05 DiagD=F ESCF= -1.402752 Diff=-0.252D-08 RMSDP= 0.552D-06. It= 13 PL= 0.604D-06 DiagD=F ESCF= -1.402752 Diff=-0.386D-08 RMSDP= 0.491D-07. Energy= -0.051551210685 NIter= 14. Dipole moment= 2.283121 -0.013880 -0.766745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001310558 0.000851515 -0.002361243 2 6 0.001413618 -0.000619904 0.002850972 3 1 -0.000215857 0.000481269 0.000269232 4 1 -0.000287888 0.000664659 -0.000165877 5 8 -0.001012495 0.000100029 -0.000093737 6 6 0.000422369 -0.000565255 -0.000965469 7 6 0.000210066 -0.001112720 0.000784632 8 8 -0.000296038 0.000191733 0.000741803 9 8 -0.000037987 0.000219743 -0.000748514 10 6 -0.000984938 0.000116017 -0.000456568 11 6 -0.001520584 0.000906610 0.000082310 12 1 -0.000181508 0.000256608 -0.000036463 13 1 0.000174007 0.000100544 -0.000069396 14 1 -0.000049708 0.000035092 0.000125507 15 6 0.000409717 0.000762363 -0.000161470 16 1 0.000178231 -0.000150533 -0.000021678 17 6 0.000468829 0.000496391 0.000372400 18 1 0.000163003 -0.000035501 0.000079409 19 1 0.000027858 0.000117048 0.000091071 20 6 0.000006971 -0.001416641 -0.000273882 21 1 -0.000000053 -0.000032813 0.000033940 22 6 -0.000226046 -0.001312932 -0.000071718 23 1 0.000027875 -0.000053321 -0.000005260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850972 RMS 0.000711658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002265426 RMS 0.000336532 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 Eigenvalues --- -0.09026 -0.00587 0.00717 0.00847 0.00905 Eigenvalues --- 0.01102 0.01473 0.02013 0.02175 0.02275 Eigenvalues --- 0.02704 0.03051 0.03261 0.03687 0.03981 Eigenvalues --- 0.04740 0.05083 0.05148 0.05388 0.05571 Eigenvalues --- 0.06346 0.06658 0.06861 0.07858 0.08339 Eigenvalues --- 0.08460 0.08520 0.08586 0.09078 0.10296 Eigenvalues --- 0.11483 0.12030 0.12862 0.14075 0.15623 Eigenvalues --- 0.15816 0.19061 0.20916 0.24985 0.24997 Eigenvalues --- 0.27560 0.30388 0.31132 0.31572 0.32197 Eigenvalues --- 0.32485 0.32719 0.32729 0.33117 0.34048 Eigenvalues --- 0.34057 0.34284 0.34285 0.34286 0.34309 Eigenvalues --- 0.34808 0.35457 0.36642 0.41832 0.46725 Eigenvalues --- 0.50886 0.87392 0.909701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11803 0.00123 0.01523 -0.00105 0.02247 R6 R7 R8 R9 R10 1 0.17215 0.16477 0.01087 0.00531 0.01697 R11 R12 R13 R14 R15 1 0.01745 -0.00524 -0.06084 -0.16633 -0.00730 R16 R17 R18 R19 R20 1 -0.05982 -0.16169 -0.00559 -0.00394 -0.02408 R21 R22 R23 R24 R25 1 -0.00384 -0.00501 0.00266 0.07100 0.00165 R26 R27 A1 A2 A3 1 0.45289 0.41761 0.06006 0.01717 0.00641 A4 A5 A6 A7 A8 1 0.05586 0.01852 0.00589 0.14500 0.13113 A9 A10 A11 A12 A13 1 -0.01534 -0.00881 0.02872 -0.02005 -0.01140 A14 A15 A16 A17 A18 1 0.02667 -0.01573 -0.02371 -0.00452 -0.07605 A19 A20 A21 A22 A23 1 -0.00055 0.02062 0.01966 -0.02826 -0.00131 A24 A25 A26 A27 A28 1 -0.06515 -0.00161 0.02010 0.01844 -0.00016 A29 A30 A31 A32 A33 1 -0.01048 0.01608 -0.00444 0.00182 -0.00452 A34 A35 A36 A37 A38 1 0.01089 -0.00675 0.00059 -0.00649 0.00527 A39 A40 A41 A42 A43 1 -0.00495 0.00363 0.01747 -0.02256 0.01764 A44 A45 A46 A47 A48 1 0.00376 -0.02371 -0.01765 -0.12496 -0.02365 A49 A50 A51 A52 A53 1 -0.01986 -0.11143 -0.02211 -0.02782 -0.02225 A54 A55 A56 A57 D1 1 -0.05516 -0.03431 -0.01619 -0.04451 -0.01245 D2 D3 D4 D5 D6 1 -0.17480 0.16582 0.00347 0.10360 -0.10229 D7 D8 D9 D10 D11 1 -0.03543 -0.02366 0.14882 0.16059 -0.09647 D12 D13 D14 D15 D16 1 0.09174 0.02959 -0.00042 -0.13896 -0.16897 D17 D18 D19 D20 D21 1 -0.01649 -0.02261 -0.02498 0.01119 0.01610 D22 D23 D24 D25 D26 1 0.02019 0.05400 0.04517 -0.05184 -0.02858 D27 D28 D29 D30 D31 1 0.00734 -0.00385 -0.00679 0.03682 0.02562 D32 D33 D34 D35 D36 1 0.02268 -0.08031 -0.09151 -0.09445 0.06731 D37 D38 D39 D40 D41 1 0.05550 -0.00421 -0.01602 0.11291 0.10109 D42 D43 D44 D45 D46 1 0.01921 0.01316 0.00385 -0.01334 -0.01938 D47 D48 D49 D50 D51 1 -0.02870 0.09233 0.08629 0.07698 -0.05658 D52 D53 D54 D55 D56 1 -0.07409 0.01313 -0.00438 -0.09177 -0.10928 D57 D58 D59 D60 D61 1 -0.00026 0.00580 0.01253 -0.01327 -0.00721 D62 D63 D64 D65 D66 1 -0.00048 -0.00633 -0.00027 0.00645 -0.00595 D67 D68 D69 D70 D71 1 0.00869 -0.01505 -0.00041 -0.14949 0.02878 D72 D73 D74 D75 D76 1 0.13910 -0.02324 0.00206 -0.01196 -0.00019 D77 D78 D79 D80 D81 1 -0.01345 -0.00454 -0.01136 -0.02624 -0.01732 D82 D83 D84 D85 D86 1 -0.02414 -0.00936 -0.00045 -0.00726 0.00486 D87 D88 D89 D90 D91 1 -0.02516 0.01067 0.00037 0.00852 0.02293 D92 D93 D94 D95 D96 1 0.01262 0.02078 0.00564 -0.00466 0.00349 D97 D98 D99 D100 D101 1 -0.00616 -0.01736 -0.02030 0.05785 0.04604 D102 D103 D104 D105 D106 1 0.03402 0.02798 0.01867 -0.04989 -0.06739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07450 -0.11803 0.00169 -0.09026 2 R2 0.01913 0.00123 -0.00090 -0.00587 3 R3 0.00638 0.01523 -0.00006 0.00717 4 R4 0.01517 -0.00105 0.00014 0.00847 5 R5 0.00584 0.02247 -0.00004 0.00905 6 R6 0.13730 0.17215 0.00056 0.01102 7 R7 0.13661 0.16477 0.00009 0.01473 8 R8 -0.02839 0.01087 -0.00002 0.02013 9 R9 -0.02888 0.00531 -0.00008 0.02175 10 R10 -0.00838 0.01697 -0.00002 0.02275 11 R11 -0.00838 0.01745 -0.00003 0.02704 12 R12 0.00723 -0.00524 -0.00009 0.03051 13 R13 0.04014 -0.06084 0.00015 0.03261 14 R14 0.04442 -0.16633 0.00008 0.03687 15 R15 0.00722 -0.00730 0.00000 0.03981 16 R16 0.03878 -0.05982 0.00018 0.04740 17 R17 0.04294 -0.16169 0.00002 0.05083 18 R18 0.00983 -0.00559 -0.00011 0.05148 19 R19 0.00891 -0.00394 -0.00017 0.05388 20 R20 0.02785 -0.02408 -0.00010 0.05571 21 R21 0.00900 -0.00384 -0.00009 0.06346 22 R22 0.00979 -0.00501 -0.00019 0.06658 23 R23 -0.00275 0.00266 0.00010 0.06861 24 R24 -0.02732 0.07100 0.00006 0.07858 25 R25 -0.00272 0.00165 0.00001 0.08339 26 R26 -0.21739 0.45289 0.00007 0.08460 27 R27 -0.19387 0.41761 0.00003 0.08520 28 A1 -0.05728 0.06006 0.00013 0.08586 29 A2 -0.02042 0.01717 0.00047 0.09078 30 A3 -0.01190 0.00641 0.00022 0.10296 31 A4 -0.06700 0.05586 -0.00028 0.11483 32 A5 -0.01881 0.01852 -0.00017 0.12030 33 A6 -0.00755 0.00589 0.00055 0.12862 34 A7 -0.16485 0.14500 -0.00016 0.14075 35 A8 -0.15291 0.13113 0.00007 0.15623 36 A9 0.01201 -0.01534 -0.00015 0.15816 37 A10 0.01391 -0.00881 -0.00005 0.19061 38 A11 0.01051 0.02872 0.00024 0.20916 39 A12 -0.02448 -0.02005 -0.00048 0.24985 40 A13 0.01333 -0.01140 -0.00022 0.24997 41 A14 0.01068 0.02667 -0.00023 0.27560 42 A15 -0.02410 -0.01573 -0.00005 0.30388 43 A16 0.01498 -0.02371 -0.00013 0.31132 44 A17 0.04638 -0.00452 -0.00009 0.31572 45 A18 0.10183 -0.07605 0.00008 0.32197 46 A19 -0.01042 -0.00055 0.00016 0.32485 47 A20 -0.00815 0.02062 0.00000 0.32719 48 A21 -0.04516 0.01966 -0.00005 0.32729 49 A22 0.03746 -0.02826 0.00020 0.33117 50 A23 0.03320 -0.00131 0.00002 0.34048 51 A24 0.09199 -0.06515 0.00000 0.34057 52 A25 -0.01106 -0.00161 -0.00004 0.34284 53 A26 -0.01192 0.02010 0.00002 0.34285 54 A27 -0.04235 0.01844 -0.00007 0.34286 55 A28 0.00329 -0.00016 0.00009 0.34309 56 A29 0.00654 -0.01048 -0.00008 0.34808 57 A30 -0.02368 0.01608 -0.00005 0.35457 58 A31 -0.00084 -0.00444 0.00029 0.36642 59 A32 0.00786 0.00182 0.00014 0.41832 60 A33 0.00826 -0.00452 -0.00293 0.46725 61 A34 -0.02490 0.01089 -0.00233 0.50886 62 A35 0.00643 -0.00675 -0.00001 0.87392 63 A36 0.00419 0.00059 -0.00140 0.90970 64 A37 0.00854 -0.00649 0.000001000.00000 65 A38 0.00828 0.00527 0.000001000.00000 66 A39 -0.00108 -0.00495 0.000001000.00000 67 A40 -0.00309 0.00363 0.000001000.00000 68 A41 -0.01652 0.01747 0.000001000.00000 69 A42 0.02253 -0.02256 0.000001000.00000 70 A43 -0.01804 0.01764 0.000001000.00000 71 A44 -0.00218 0.00376 0.000001000.00000 72 A45 0.02318 -0.02371 0.000001000.00000 73 A46 -0.01266 -0.01765 0.000001000.00000 74 A47 0.17362 -0.12496 0.000001000.00000 75 A48 0.01214 -0.02365 0.000001000.00000 76 A49 0.00845 -0.01986 0.000001000.00000 77 A50 0.16308 -0.11143 0.000001000.00000 78 A51 0.00203 -0.02211 0.000001000.00000 79 A52 0.00883 -0.02782 0.000001000.00000 80 A53 0.04868 -0.02225 0.000001000.00000 81 A54 0.10972 -0.05516 0.000001000.00000 82 A55 0.02620 -0.03431 0.000001000.00000 83 A56 0.04015 -0.01619 0.000001000.00000 84 A57 0.10018 -0.04451 0.000001000.00000 85 D1 0.00411 -0.01245 0.000001000.00000 86 D2 0.19287 -0.17480 0.000001000.00000 87 D3 -0.18877 0.16582 0.000001000.00000 88 D4 -0.00001 0.00347 0.000001000.00000 89 D5 -0.10365 0.10360 0.000001000.00000 90 D6 0.11769 -0.10229 0.000001000.00000 91 D7 -0.00236 -0.03543 0.000001000.00000 92 D8 0.00240 -0.02366 0.000001000.00000 93 D9 -0.19761 0.14882 0.000001000.00000 94 D10 -0.19284 0.16059 0.000001000.00000 95 D11 0.11902 -0.09647 0.000001000.00000 96 D12 -0.09904 0.09174 0.000001000.00000 97 D13 0.00238 0.02959 0.000001000.00000 98 D14 -0.00453 -0.00042 0.000001000.00000 99 D15 0.19890 -0.13896 0.000001000.00000 100 D16 0.19199 -0.16897 0.000001000.00000 101 D17 -0.00021 -0.01649 0.000001000.00000 102 D18 0.02542 -0.02261 0.000001000.00000 103 D19 0.02338 -0.02498 0.000001000.00000 104 D20 -0.00691 0.01119 0.000001000.00000 105 D21 -0.03467 0.01610 0.000001000.00000 106 D22 -0.03810 0.02019 0.000001000.00000 107 D23 0.00382 0.05400 0.000001000.00000 108 D24 0.00034 0.04517 0.000001000.00000 109 D25 -0.00383 -0.05184 0.000001000.00000 110 D26 0.00129 -0.02858 0.000001000.00000 111 D27 0.01135 0.00734 0.000001000.00000 112 D28 0.01572 -0.00385 0.000001000.00000 113 D29 0.01593 -0.00679 0.000001000.00000 114 D30 -0.03366 0.03682 0.000001000.00000 115 D31 -0.02929 0.02562 0.000001000.00000 116 D32 -0.02908 0.02268 0.000001000.00000 117 D33 0.14875 -0.08031 0.000001000.00000 118 D34 0.15312 -0.09151 0.000001000.00000 119 D35 0.15332 -0.09445 0.000001000.00000 120 D36 -0.08302 0.06731 0.000001000.00000 121 D37 -0.06156 0.05550 0.000001000.00000 122 D38 0.00470 -0.00421 0.000001000.00000 123 D39 0.02615 -0.01602 0.000001000.00000 124 D40 -0.18564 0.11291 0.000001000.00000 125 D41 -0.16418 0.10109 0.000001000.00000 126 D42 -0.03772 0.01921 0.000001000.00000 127 D43 -0.03807 0.01316 0.000001000.00000 128 D44 -0.03359 0.00385 0.000001000.00000 129 D45 0.02548 -0.01334 0.000001000.00000 130 D46 0.02512 -0.01938 0.000001000.00000 131 D47 0.02961 -0.02870 0.000001000.00000 132 D48 -0.15619 0.09233 0.000001000.00000 133 D49 -0.15654 0.08629 0.000001000.00000 134 D50 -0.15206 0.07698 0.000001000.00000 135 D51 0.08423 -0.05658 0.000001000.00000 136 D52 0.10593 -0.07409 0.000001000.00000 137 D53 -0.02379 0.01313 0.000001000.00000 138 D54 -0.00209 -0.00438 0.000001000.00000 139 D55 0.16494 -0.09177 0.000001000.00000 140 D56 0.18664 -0.10928 0.000001000.00000 141 D57 0.00144 -0.00026 0.000001000.00000 142 D58 0.00342 0.00580 0.000001000.00000 143 D59 -0.00488 0.01253 0.000001000.00000 144 D60 0.00844 -0.01327 0.000001000.00000 145 D61 0.01042 -0.00721 0.000001000.00000 146 D62 0.00212 -0.00048 0.000001000.00000 147 D63 0.00024 -0.00633 0.000001000.00000 148 D64 0.00222 -0.00027 0.000001000.00000 149 D65 -0.00608 0.00645 0.000001000.00000 150 D66 0.00102 -0.00595 0.000001000.00000 151 D67 -0.01800 0.00869 0.000001000.00000 152 D68 0.01976 -0.01505 0.000001000.00000 153 D69 0.00074 -0.00041 0.000001000.00000 154 D70 0.19504 -0.14949 0.000001000.00000 155 D71 0.00216 0.02878 0.000001000.00000 156 D72 -0.18868 0.13910 0.000001000.00000 157 D73 0.00008 -0.02324 0.000001000.00000 158 D74 0.00225 0.00206 0.000001000.00000 159 D75 0.01257 -0.01196 0.000001000.00000 160 D76 0.01733 -0.00019 0.000001000.00000 161 D77 0.00663 -0.01345 0.000001000.00000 162 D78 0.00686 -0.00454 0.000001000.00000 163 D79 0.02575 -0.01136 0.000001000.00000 164 D80 0.00446 -0.02624 0.000001000.00000 165 D81 0.00469 -0.01732 0.000001000.00000 166 D82 0.02359 -0.02414 0.000001000.00000 167 D83 -0.01446 -0.00936 0.000001000.00000 168 D84 -0.01423 -0.00045 0.000001000.00000 169 D85 0.00467 -0.00726 0.000001000.00000 170 D86 0.00657 0.00486 0.000001000.00000 171 D87 -0.00034 -0.02516 0.000001000.00000 172 D88 -0.01237 0.01067 0.000001000.00000 173 D89 -0.01163 0.00037 0.000001000.00000 174 D90 -0.03013 0.00852 0.000001000.00000 175 D91 -0.01909 0.02293 0.000001000.00000 176 D92 -0.01835 0.01262 0.000001000.00000 177 D93 -0.03685 0.02078 0.000001000.00000 178 D94 0.00476 0.00564 0.000001000.00000 179 D95 0.00549 -0.00466 0.000001000.00000 180 D96 -0.01300 0.00349 0.000001000.00000 181 D97 -0.00026 -0.00616 0.000001000.00000 182 D98 0.00410 -0.01736 0.000001000.00000 183 D99 0.00431 -0.02030 0.000001000.00000 184 D100 -0.07226 0.05785 0.000001000.00000 185 D101 -0.05081 0.04604 0.000001000.00000 186 D102 -0.02287 0.03402 0.000001000.00000 187 D103 -0.02322 0.02798 0.000001000.00000 188 D104 -0.01873 0.01867 0.000001000.00000 189 D105 0.06648 -0.04989 0.000001000.00000 190 D106 0.08818 -0.06739 0.000001000.00000 RFO step: Lambda0=3.154376449D-05 Lambda=-6.00194920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.045 Iteration 1 RMS(Cart)= 0.02021179 RMS(Int)= 0.00036555 Iteration 2 RMS(Cart)= 0.00038249 RMS(Int)= 0.00016882 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 -0.00227 0.00000 -0.01227 -0.01199 2.64978 R2 2.06447 0.00011 0.00000 -0.00166 -0.00137 2.06310 R3 2.81351 -0.00063 0.00000 -0.00932 -0.00928 2.80423 R4 2.06577 -0.00002 0.00000 -0.00101 -0.00089 2.06488 R5 2.81665 -0.00070 0.00000 -0.00827 -0.00823 2.80842 R6 4.56855 -0.00016 0.00000 -0.12065 -0.12091 4.44765 R7 4.54675 0.00006 0.00000 -0.11971 -0.11984 4.42691 R8 2.66544 -0.00141 0.00000 -0.01199 -0.01209 2.65335 R9 2.66391 -0.00136 0.00000 -0.01258 -0.01269 2.65122 R10 2.30677 -0.00070 0.00000 -0.00454 -0.00454 2.30222 R11 2.30667 -0.00068 0.00000 -0.00457 -0.00457 2.30209 R12 2.08289 -0.00009 0.00000 -0.00014 -0.00014 2.08276 R13 2.81810 -0.00100 0.00000 -0.00258 -0.00260 2.81550 R14 2.63038 -0.00138 0.00000 -0.00055 -0.00060 2.62978 R15 2.08346 -0.00013 0.00000 0.00017 0.00017 2.08363 R16 2.81901 -0.00097 0.00000 -0.00201 -0.00204 2.81697 R17 2.63188 -0.00142 0.00000 0.00008 0.00005 2.63193 R18 2.12078 -0.00013 0.00000 0.00065 0.00065 2.12143 R19 2.12894 -0.00022 0.00000 -0.00133 -0.00133 2.12761 R20 2.87956 -0.00066 0.00000 -0.00359 -0.00366 2.87590 R21 2.12835 -0.00018 0.00000 -0.00118 -0.00118 2.12716 R22 2.12119 -0.00014 0.00000 0.00048 0.00048 2.12167 R23 2.07971 0.00000 0.00000 -0.00013 -0.00013 2.07958 R24 2.64397 -0.00058 0.00000 -0.00546 -0.00555 2.63841 R25 2.07979 -0.00002 0.00000 -0.00032 -0.00032 2.07948 R26 4.11679 0.00038 0.00000 -0.01345 -0.01327 4.10352 R27 4.08553 0.00067 0.00000 -0.03020 -0.03006 4.05547 A1 2.20158 0.00009 0.00000 0.00970 0.00903 2.21061 A2 1.86936 -0.00009 0.00000 -0.00118 -0.00136 1.86800 A3 2.10859 0.00001 0.00000 0.00267 0.00320 2.11180 A4 2.19906 0.00014 0.00000 0.01135 0.01070 2.20976 A5 1.86699 -0.00004 0.00000 -0.00204 -0.00214 1.86485 A6 2.10366 -0.00002 0.00000 -0.00191 -0.00128 2.10238 A7 1.12192 0.00025 0.00000 0.04565 0.04577 1.16769 A8 1.11618 0.00030 0.00000 0.03702 0.03702 1.15321 A9 1.88492 -0.00049 0.00000 -0.00397 -0.00414 1.88079 A10 1.90150 0.00031 0.00000 0.00353 0.00354 1.90504 A11 2.35201 0.00020 0.00000 0.00115 0.00114 2.35315 A12 2.02957 -0.00051 0.00000 -0.00460 -0.00461 2.02496 A13 1.90200 0.00030 0.00000 0.00374 0.00374 1.90574 A14 2.35047 0.00023 0.00000 0.00023 0.00022 2.35069 A15 2.03057 -0.00053 0.00000 -0.00401 -0.00402 2.02654 A16 1.42237 0.00008 0.00000 0.02688 0.02697 1.44934 A17 1.43481 0.00021 0.00000 0.00294 0.00306 1.43787 A18 2.16390 -0.00028 0.00000 -0.00432 -0.00453 2.15938 A19 2.03034 0.00005 0.00000 -0.00193 -0.00235 2.02799 A20 2.09719 0.00000 0.00000 -0.00848 -0.00846 2.08873 A21 2.09280 -0.00004 0.00000 0.00060 0.00062 2.09341 A22 1.41666 0.00005 0.00000 0.01808 0.01813 1.43479 A23 1.44874 0.00017 0.00000 0.00640 0.00645 1.45519 A24 2.16533 -0.00032 0.00000 0.00265 0.00254 2.16787 A25 2.02793 0.00003 0.00000 -0.00366 -0.00405 2.02388 A26 2.09402 0.00003 0.00000 -0.00786 -0.00792 2.08610 A27 2.09428 -0.00001 0.00000 0.00045 0.00045 2.09473 A28 1.92387 -0.00006 0.00000 -0.00277 -0.00278 1.92109 A29 1.87341 0.00003 0.00000 0.00364 0.00362 1.87702 A30 1.98143 -0.00001 0.00000 -0.00055 -0.00058 1.98085 A31 1.85745 0.00002 0.00000 -0.00117 -0.00115 1.85629 A32 1.92033 0.00000 0.00000 -0.00546 -0.00549 1.91484 A33 1.90253 0.00002 0.00000 0.00668 0.00670 1.90923 A34 1.98180 -0.00001 0.00000 -0.00033 -0.00034 1.98145 A35 1.87563 -0.00001 0.00000 0.00251 0.00250 1.87813 A36 1.92166 0.00000 0.00000 -0.00181 -0.00184 1.91982 A37 1.90307 0.00004 0.00000 0.00695 0.00696 1.91004 A38 1.91954 -0.00003 0.00000 -0.00620 -0.00623 1.91331 A39 1.85740 0.00002 0.00000 -0.00077 -0.00076 1.85664 A40 2.10887 -0.00011 0.00000 -0.00150 -0.00149 2.10737 A41 2.06267 0.00012 0.00000 0.00038 0.00037 2.06303 A42 2.09869 0.00000 0.00000 0.00118 0.00118 2.09987 A43 2.06340 0.00006 0.00000 -0.00125 -0.00126 2.06215 A44 2.10786 -0.00006 0.00000 -0.00095 -0.00097 2.10689 A45 2.09897 0.00000 0.00000 0.00096 0.00094 2.09991 A46 1.87494 0.00012 0.00000 0.00528 0.00516 1.88010 A47 1.55089 -0.00029 0.00000 -0.05803 -0.05776 1.49313 A48 1.72839 0.00017 0.00000 0.03760 0.03737 1.76576 A49 1.87808 0.00000 0.00000 -0.00078 -0.00079 1.87729 A50 1.55385 -0.00028 0.00000 -0.04977 -0.04956 1.50429 A51 1.74289 0.00016 0.00000 0.04313 0.04292 1.78581 A52 1.70106 0.00011 0.00000 0.03294 0.03285 1.73392 A53 1.64539 0.00020 0.00000 0.01115 0.01103 1.65643 A54 1.69661 -0.00032 0.00000 -0.01684 -0.01666 1.67995 A55 1.70711 0.00006 0.00000 0.02524 0.02524 1.73234 A56 1.65027 0.00014 0.00000 0.01436 0.01428 1.66455 A57 1.69664 -0.00030 0.00000 -0.01011 -0.01001 1.68663 D1 -0.02206 0.00010 0.00000 -0.00613 -0.00609 -0.02815 D2 -2.66488 -0.00005 0.00000 -0.01984 -0.02009 -2.68497 D3 2.64266 0.00014 0.00000 0.01798 0.01826 2.66092 D4 -0.00017 -0.00002 0.00000 0.00426 0.00427 0.00410 D5 -1.93518 0.00005 0.00000 0.03574 0.03582 -1.89936 D6 1.74253 0.00003 0.00000 0.00918 0.00918 1.75171 D7 0.00158 0.00015 0.00000 -0.02020 -0.02018 -0.01860 D8 -3.12377 -0.00007 0.00000 -0.02648 -0.02640 3.13301 D9 2.69691 0.00021 0.00000 0.00475 0.00452 2.70143 D10 -0.42845 -0.00001 0.00000 -0.00153 -0.00170 -0.43015 D11 1.94078 -0.00018 0.00000 -0.03644 -0.03662 1.90416 D12 -1.76078 -0.00001 0.00000 -0.02034 -0.02047 -1.78125 D13 -0.00130 -0.00012 0.00000 0.01301 0.01296 0.01166 D14 3.11996 0.00021 0.00000 0.00973 0.00960 3.12956 D15 -2.67692 -0.00032 0.00000 -0.00436 -0.00414 -2.68105 D16 0.44434 0.00001 0.00000 -0.00764 -0.00750 0.43685 D17 -2.19687 -0.00004 0.00000 -0.00184 -0.00222 -2.19909 D18 2.02270 -0.00002 0.00000 0.00721 0.00698 2.02967 D19 -0.08874 -0.00004 0.00000 0.00546 0.00519 -0.08355 D20 2.22360 0.00005 0.00000 0.00174 0.00210 2.22570 D21 -2.00054 0.00002 0.00000 -0.00759 -0.00738 -2.00792 D22 0.12301 0.00005 0.00000 -0.00172 -0.00144 0.12157 D23 -0.00240 -0.00022 0.00000 0.02834 0.02823 0.02583 D24 3.12634 -0.00004 0.00000 0.03336 0.03318 -3.12367 D25 0.00230 0.00021 0.00000 -0.02569 -0.02556 -0.02327 D26 -3.12316 -0.00006 0.00000 -0.02312 -0.02294 3.13708 D27 0.55637 0.00005 0.00000 -0.00570 -0.00552 0.55085 D28 2.57246 0.00006 0.00000 -0.00650 -0.00633 2.56613 D29 -1.60701 0.00010 0.00000 0.00404 0.00424 -1.60277 D30 -0.77797 -0.00014 0.00000 -0.03859 -0.03856 -0.81654 D31 1.23812 -0.00013 0.00000 -0.03939 -0.03937 1.19874 D32 -2.94136 -0.00009 0.00000 -0.02885 -0.02880 -2.97016 D33 2.73625 -0.00017 0.00000 -0.00885 -0.00886 2.72740 D34 -1.53084 -0.00016 0.00000 -0.00966 -0.00966 -1.54051 D35 0.57287 -0.00012 0.00000 0.00089 0.00091 0.57378 D36 -1.78670 0.00007 0.00000 0.00198 0.00199 -1.78471 D37 1.18301 0.00015 0.00000 0.00249 0.00246 1.18547 D38 -0.02940 -0.00002 0.00000 0.02986 0.02983 0.00043 D39 2.94031 0.00006 0.00000 0.03037 0.03030 2.97061 D40 2.72521 0.00002 0.00000 0.00048 0.00049 2.72570 D41 -0.58826 0.00010 0.00000 0.00099 0.00096 -0.58730 D42 1.63859 -0.00015 0.00000 0.00658 0.00648 1.64507 D43 -2.53843 -0.00012 0.00000 0.01684 0.01677 -2.52166 D44 -0.52232 -0.00010 0.00000 0.01637 0.01630 -0.50602 D45 2.97452 0.00000 0.00000 0.03152 0.03146 3.00597 D46 -1.20251 0.00003 0.00000 0.04178 0.04175 -1.16076 D47 0.81361 0.00005 0.00000 0.04131 0.04128 0.85488 D48 -0.55188 0.00012 0.00000 -0.00066 -0.00069 -0.55257 D49 1.55428 0.00016 0.00000 0.00961 0.00961 1.56389 D50 -2.71279 0.00017 0.00000 0.00913 0.00913 -2.70366 D51 -1.20550 -0.00009 0.00000 -0.00886 -0.00886 -1.21437 D52 1.76426 -0.00006 0.00000 -0.01694 -0.01698 1.74727 D53 -2.95330 0.00004 0.00000 -0.02982 -0.02975 -2.98305 D54 0.01646 0.00007 0.00000 -0.03791 -0.03787 -0.02141 D55 0.58769 -0.00009 0.00000 0.00256 0.00259 0.59028 D56 -2.72573 -0.00006 0.00000 -0.00553 -0.00553 -2.73126 D57 -0.01420 -0.00002 0.00000 -0.00109 -0.00108 -0.01528 D58 -2.10483 -0.00003 0.00000 -0.00892 -0.00893 -2.11377 D59 2.14786 -0.00006 0.00000 -0.00848 -0.00849 2.13937 D60 -2.17952 0.00006 0.00000 0.00717 0.00719 -2.17233 D61 2.01304 0.00006 0.00000 -0.00065 -0.00067 2.01238 D62 -0.01745 0.00003 0.00000 -0.00022 -0.00022 -0.01767 D63 2.07299 0.00003 0.00000 0.00781 0.00784 2.08083 D64 -0.01764 0.00002 0.00000 -0.00002 -0.00002 -0.01766 D65 -2.04814 -0.00001 0.00000 0.00041 0.00043 -2.04770 D66 -0.00483 -0.00001 0.00000 -0.00275 -0.00275 -0.00758 D67 -2.97550 -0.00003 0.00000 0.00549 0.00553 -2.96997 D68 2.96592 0.00006 0.00000 -0.00252 -0.00256 2.96337 D69 -0.00475 0.00003 0.00000 0.00572 0.00572 0.00098 D70 1.75883 -0.00021 0.00000 -0.06729 -0.06736 1.69147 D71 -1.85964 -0.00017 0.00000 -0.04318 -0.04301 -1.90265 D72 -1.79769 0.00034 0.00000 0.06192 0.06201 -1.73567 D73 1.84268 0.00019 0.00000 0.04820 0.04802 1.89070 D74 -0.01679 0.00003 0.00000 0.00075 0.00074 -0.01605 D75 -1.94411 -0.00003 0.00000 -0.04038 -0.04047 -1.98458 D76 1.21372 -0.00025 0.00000 -0.04665 -0.04669 1.16703 D77 -3.11257 0.00001 0.00000 -0.00099 -0.00076 -3.11332 D78 1.12367 -0.00009 0.00000 -0.00610 -0.00614 1.11753 D79 -0.98632 -0.00003 0.00000 -0.00611 -0.00608 -0.99240 D80 0.94121 0.00000 0.00000 0.00961 0.00958 0.95079 D81 -1.10575 -0.00011 0.00000 0.00451 0.00420 -1.10155 D82 3.06745 -0.00005 0.00000 0.00450 0.00426 3.07171 D83 -1.17131 0.00002 0.00000 0.01425 0.01477 -1.15654 D84 3.06492 -0.00008 0.00000 0.00914 0.00939 3.07431 D85 0.95493 -0.00002 0.00000 0.00913 0.00945 0.96438 D86 1.95284 -0.00007 0.00000 0.02875 0.02897 1.98181 D87 -1.20909 0.00026 0.00000 0.02547 0.02561 -1.18348 D88 3.14005 -0.00001 0.00000 0.00089 0.00064 3.14069 D89 -1.09677 0.00005 0.00000 0.00399 0.00397 -1.09280 D90 1.01569 0.00001 0.00000 0.00555 0.00545 1.02114 D91 -0.91459 0.00003 0.00000 -0.00641 -0.00631 -0.92090 D92 1.13177 0.00009 0.00000 -0.00330 -0.00298 1.12879 D93 -3.03896 0.00006 0.00000 -0.00175 -0.00150 -3.04045 D94 1.19458 -0.00003 0.00000 -0.01430 -0.01478 1.17980 D95 -3.04224 0.00003 0.00000 -0.01119 -0.01146 -3.05370 D96 -0.92978 0.00000 0.00000 -0.00963 -0.00997 -0.93976 D97 0.97617 0.00009 0.00000 0.00403 0.00388 0.98005 D98 2.99226 0.00011 0.00000 0.00322 0.00307 2.99533 D99 -1.18721 0.00015 0.00000 0.01376 0.01365 -1.17357 D100 -1.82707 0.00005 0.00000 0.00355 0.00353 -1.82355 D101 1.14264 0.00013 0.00000 0.00406 0.00400 1.14664 D102 1.21144 -0.00015 0.00000 -0.00374 -0.00369 1.20776 D103 -2.96558 -0.00011 0.00000 0.00653 0.00661 -2.95897 D104 -0.94947 -0.00010 0.00000 0.00605 0.00613 -0.94333 D105 -1.14929 -0.00007 0.00000 -0.00830 -0.00822 -1.15751 D106 1.82047 -0.00004 0.00000 -0.01639 -0.01634 1.80413 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.107619 0.001800 NO RMS Displacement 0.020129 0.001200 NO Predicted change in Energy=-5.331589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455668 -1.369341 0.188614 2 6 0 1.646823 -1.219236 -1.192364 3 1 0 0.870092 -2.145608 0.685021 4 1 0 1.258447 -1.871096 -1.978630 5 8 0 3.507512 -0.256728 -0.115733 6 6 0 2.624059 -0.747080 0.859221 7 6 0 2.938992 -0.507814 -1.373531 8 8 0 3.584142 -0.135556 -2.337508 9 8 0 2.965134 -0.588160 2.017940 10 6 0 -0.138962 -0.021672 0.785528 11 6 0 0.224965 0.229331 -1.889186 12 1 0 -0.150196 -0.226226 1.868469 13 1 0 -1.249827 -1.786676 0.257539 14 1 0 0.491895 0.239482 -2.958950 15 6 0 -1.189621 -0.701379 -0.023115 16 1 0 -2.180659 -0.246106 0.256494 17 6 0 -0.979061 -0.570387 -1.524638 18 1 0 -1.874295 -0.067588 -1.985969 19 1 0 -0.916204 -1.591526 -1.987091 20 6 0 0.459524 1.141295 0.310213 21 1 0 0.922498 1.859580 1.003569 22 6 0 0.642974 1.273346 -1.067557 23 1 0 1.252630 2.096111 -1.470399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402203 0.000000 3 H 1.091745 2.232946 0.000000 4 H 2.233294 1.092690 2.705774 0.000000 5 O 2.353848 2.355360 3.341415 3.336895 0.000000 6 C 1.483934 2.320975 2.250028 3.343906 1.404090 7 C 2.320081 1.486151 3.346692 2.246979 1.402967 8 O 3.526177 2.497784 4.532335 2.923996 2.226397 9 O 2.497031 3.527358 2.931129 4.531146 2.226338 10 C 2.171489 2.921515 2.353593 3.607450 3.763548 11 C 2.896142 2.146063 3.561329 2.342622 3.762513 12 H 2.589869 3.685654 2.474987 4.414753 4.161347 13 H 2.738361 3.288584 2.192174 3.361401 5.011221 14 H 3.663923 2.565647 4.371523 2.450136 4.174213 15 C 2.736523 3.111388 2.613364 3.344445 4.719041 16 H 3.806460 4.206637 3.619230 4.411782 5.700347 17 C 3.082444 2.725193 3.283790 2.627621 4.713038 18 H 4.184737 3.788717 4.357065 3.614798 5.700649 19 H 3.226272 2.709113 3.261601 2.192564 4.985271 20 C 2.703772 3.039658 3.333583 3.866727 3.380255 21 H 3.372589 3.850439 4.018177 4.787935 3.523335 22 C 3.036813 2.690029 3.848682 3.331122 3.384179 23 H 3.847455 3.350257 4.773295 3.999633 3.529230 6 7 8 9 10 6 C 0.000000 7 C 2.267513 0.000000 8 O 3.393347 1.218215 0.000000 9 O 1.218285 3.392523 4.422438 0.000000 10 C 2.857610 3.790999 4.860847 3.387500 0.000000 11 C 3.776609 2.859235 3.408549 4.841741 2.711004 12 H 2.997725 4.486974 5.625277 3.139843 1.102147 13 H 4.055831 4.673551 5.729549 4.722430 2.151286 14 H 4.483064 3.010032 3.176293 5.618838 3.806219 15 C 3.914685 4.348165 5.335297 4.630412 1.489896 16 H 4.868221 5.379248 6.322500 5.449668 2.121032 17 C 4.323942 3.921465 4.655391 5.301589 2.518674 18 H 5.365818 4.872024 5.470168 6.302567 3.270273 19 H 4.620394 4.051348 4.742969 5.666727 3.279628 20 C 2.924479 3.420864 4.289990 3.490763 1.391618 21 H 3.116220 3.914257 4.714628 3.345556 2.171025 22 C 3.423345 2.921960 3.499750 4.286947 2.392158 23 H 3.923224 3.103808 3.341880 4.722975 3.392748 11 12 13 14 15 11 C 0.000000 12 H 3.803715 0.000000 13 H 3.293589 2.497856 0.000000 14 H 1.102610 4.892151 4.181473 0.000000 15 C 2.519821 2.210038 1.122613 3.511673 0.000000 16 H 3.258376 2.592613 1.799946 4.209207 1.125882 17 C 1.490679 3.509791 2.174587 2.208360 1.521862 18 H 2.122363 4.225444 2.894573 2.576789 2.173307 19 H 2.151133 4.161268 2.277664 2.505962 2.173550 20 C 2.392499 2.161026 3.390821 3.391422 2.495243 21 H 3.392978 2.499862 4.309378 4.302522 3.474714 22 C 1.392758 3.390882 3.834359 2.160803 2.889429 23 H 2.171715 4.302233 4.931946 2.498314 3.985621 16 17 18 19 20 16 H 0.000000 17 C 2.172884 0.000000 18 H 2.270323 1.125646 0.000000 19 H 2.905628 1.122737 1.800091 0.000000 20 C 2.983008 2.892414 3.490066 3.826034 0.000000 21 H 3.823823 3.989047 4.524750 4.922906 1.100464 22 C 3.469114 2.497853 2.996369 3.388815 1.396187 23 H 4.500624 3.477585 3.837325 4.309231 2.170546 21 22 23 21 H 0.000000 22 C 2.170568 0.000000 23 H 2.507081 1.100411 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 -0.275560 0.692363 -1.005432 2 6 0 -0.289321 -0.709732 -0.994754 3 1 0 0.189118 1.333951 -1.756663 4 1 0 0.142032 -1.371404 -1.749801 5 8 0 -2.190847 0.021629 0.187208 6 6 0 -1.467655 1.144443 -0.246095 7 6 0 -1.495970 -1.122848 -0.231879 8 8 0 -1.993010 -2.192930 0.071311 9 8 0 -1.932136 2.229067 0.057328 10 6 0 1.329499 1.347618 0.302158 11 6 0 1.306225 -1.363219 0.283045 12 1 0 1.196714 2.438325 0.215816 13 1 0 2.365214 1.143546 -1.572324 14 1 0 1.170219 -2.453701 0.193041 15 6 0 2.417332 0.750208 -0.522167 16 1 0 3.398181 1.105576 -0.098775 17 6 0 2.397353 -0.771389 -0.542364 18 1 0 3.375129 -1.164131 -0.146402 19 1 0 2.316627 -1.133405 -1.602066 20 6 0 0.877406 0.686466 1.440179 21 1 0 0.388055 1.240374 2.255496 22 6 0 0.869590 -0.709681 1.432833 23 1 0 0.373261 -1.266625 2.241767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674002 0.8481627 0.6455944 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 422.3714580628 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= 12.506896 Diff= 0.817D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.404504 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= -1.287767 Diff=-0.883D+00 RMSDP= 0.241D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.425422 Diff=-0.138D+00 RMSDP= 0.295D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.386132 Diff= 0.393D-01 RMSDP= 0.131D-03. It= 6 PL= 0.733D-03 DiagD=F ESCF= -1.386553 Diff=-0.421D-03 RMSDP= 0.135D-03. It= 7 PL= 0.208D-03 DiagD=F ESCF= -1.386837 Diff=-0.284D-03 RMSDP= 0.183D-04. It= 8 PL= 0.118D-03 DiagD=F ESCF= -1.386714 Diff= 0.123D-03 RMSDP= 0.131D-04. It= 9 PL= 0.846D-04 DiagD=F ESCF= -1.386717 Diff=-0.311D-05 RMSDP= 0.295D-04. It= 10 PL= 0.741D-05 DiagD=F ESCF= -1.386726 Diff=-0.937D-05 RMSDP= 0.182D-05. It= 11 PL= 0.432D-05 DiagD=F ESCF= -1.386720 Diff= 0.613D-05 RMSDP= 0.129D-05. It= 12 PL= 0.234D-05 DiagD=F ESCF= -1.386720 Diff=-0.271D-07 RMSDP= 0.240D-05. It= 13 PL= 0.781D-06 DiagD=F ESCF= -1.386720 Diff=-0.603D-07 RMSDP= 0.354D-06. It= 14 PL= 0.644D-06 DiagD=F ESCF= -1.386720 Diff= 0.299D-07 RMSDP= 0.266D-06. 3-point extrapolation. It= 15 PL= 0.468D-06 DiagD=F ESCF= -1.386720 Diff=-0.110D-08 RMSDP= 0.661D-06. It= 16 PL= 0.182D-05 DiagD=F ESCF= -1.386720 Diff=-0.515D-09 RMSDP= 0.310D-06. It= 17 PL= 0.528D-06 DiagD=F ESCF= -1.386720 Diff= 0.110D-08 RMSDP= 0.233D-06. It= 18 PL= 0.409D-06 DiagD=F ESCF= -1.386720 Diff=-0.951D-09 RMSDP= 0.693D-06. It= 19 PL= 0.515D-07 DiagD=F ESCF= -1.386720 Diff=-0.434D-08 RMSDP= 0.169D-07. Energy= -0.050962032227 NIter= 20. Dipole moment= 2.325761 -0.032147 -0.739806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005232332 -0.002538634 0.003936514 2 6 -0.002923940 -0.002284185 -0.005199687 3 1 0.001393772 -0.002276939 0.000297829 4 1 0.001178415 -0.002086600 -0.000145301 5 8 0.004044248 0.003931509 0.001043336 6 6 -0.000881624 -0.001188981 0.003165634 7 6 0.000259809 -0.001199041 -0.003562668 8 8 0.002856996 0.002022902 -0.005475280 9 8 0.001410198 0.000335335 0.006348043 10 6 -0.002106352 0.003657850 0.001179743 11 6 -0.002288276 0.004630230 -0.001704135 12 1 0.000759934 -0.001055271 0.000057144 13 1 -0.000258380 -0.000083235 0.000274292 14 1 0.000781165 -0.000956893 -0.000029406 15 6 0.000109264 -0.000872590 0.000118839 16 1 0.000052093 0.000281512 -0.000205845 17 6 0.000212591 -0.000860803 -0.000203920 18 1 -0.000051219 0.000271681 0.000355364 19 1 -0.000218696 0.000015698 -0.000453291 20 6 0.000234157 -0.000066544 0.001895671 21 1 -0.000050826 0.000164736 0.000144802 22 6 0.000970859 -0.000182068 -0.001660928 23 1 -0.000251856 0.000340330 -0.000176750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006348043 RMS 0.002116349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007083530 RMS 0.001312260 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 Eigenvalues --- -0.08538 -0.00135 0.00754 0.00874 0.01287 Eigenvalues --- 0.01473 0.01599 0.02014 0.02137 0.02273 Eigenvalues --- 0.02692 0.03019 0.03342 0.03671 0.03983 Eigenvalues --- 0.04776 0.05080 0.05149 0.05373 0.05661 Eigenvalues --- 0.06281 0.06543 0.06866 0.07817 0.08320 Eigenvalues --- 0.08405 0.08479 0.08548 0.08909 0.10249 Eigenvalues --- 0.11466 0.12178 0.12800 0.14109 0.15609 Eigenvalues --- 0.15806 0.19070 0.20908 0.24983 0.24995 Eigenvalues --- 0.27585 0.30367 0.31195 0.31626 0.32216 Eigenvalues --- 0.32382 0.32719 0.32728 0.33199 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34287 0.34311 Eigenvalues --- 0.34800 0.35438 0.36646 0.42709 0.47165 Eigenvalues --- 0.53630 0.87392 0.937231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12663 0.00253 0.00656 0.00011 0.01392 R6 R7 R8 R9 R10 1 0.19905 0.18968 -0.00035 -0.00603 0.01149 R11 R12 R13 R14 R15 1 0.01199 -0.00589 -0.05993 -0.16581 -0.00780 R16 R17 R18 R19 R20 1 -0.05942 -0.16029 -0.00619 -0.00305 -0.02425 R21 R22 R23 R24 R25 1 -0.00309 -0.00550 0.00212 0.06750 0.00120 R26 R27 A1 A2 A3 1 0.45462 0.42091 0.05498 0.01486 0.00683 A4 A5 A6 A7 A8 1 0.05156 0.01669 0.00762 0.13512 0.12280 A9 A10 A11 A12 A13 1 -0.01968 -0.00571 0.02786 -0.02230 -0.00848 A14 A15 A16 A17 A18 1 0.02560 -0.01800 -0.02888 -0.00378 -0.07554 A19 A20 A21 A22 A23 1 0.00050 0.02252 0.02134 -0.03157 -0.00299 A24 A25 A26 A27 A28 1 -0.06447 0.00028 0.02194 0.01962 0.00039 A29 A30 A31 A32 A33 1 -0.01021 0.01479 -0.00427 0.00164 -0.00382 A34 A35 A36 A37 A38 1 0.00909 -0.00580 0.00060 -0.00592 0.00561 A39 A40 A41 A42 A43 1 -0.00477 0.00502 0.01594 -0.02296 0.01692 A44 A45 A46 A47 A48 1 0.00456 -0.02443 -0.01923 -0.10804 -0.03432 A49 A50 A51 A52 A53 1 -0.01914 -0.09691 -0.03446 -0.03517 -0.02677 A54 A55 A56 A57 D1 1 -0.04743 -0.04113 -0.02120 -0.03760 -0.00923 D2 D3 D4 D5 D6 1 -0.17002 0.16558 0.00480 0.09685 -0.10429 D7 D8 D9 D10 D11 1 -0.05360 -0.03328 0.12416 0.14448 -0.08844 D12 D13 D14 D15 D16 1 0.09648 0.04551 -0.00384 -0.11782 -0.16717 D17 D18 D19 D20 D21 1 -0.01938 -0.02689 -0.03184 0.01032 0.01762 D22 D23 D24 D25 D26 1 0.02126 0.08145 0.06572 -0.07853 -0.04009 D27 D28 D29 D30 D31 1 0.00627 -0.00426 -0.00687 0.04131 0.03077 D32 D33 D34 D35 D36 1 0.02816 -0.07997 -0.09050 -0.09311 0.07049 D37 D38 D39 D40 D41 1 0.05505 -0.00697 -0.02240 0.11347 0.09804 D42 D43 D44 D45 D46 1 0.01518 0.00941 0.00084 -0.02226 -0.02803 D47 D48 D49 D50 D51 1 -0.03660 0.08820 0.08243 0.07387 -0.05237 D52 D53 D54 D55 D56 1 -0.07338 0.02029 -0.00073 -0.08896 -0.10997 D57 D58 D59 D60 D61 1 0.00194 0.00753 0.01347 -0.01044 -0.00485 D62 D63 D64 D65 D66 1 0.00109 -0.00402 0.00156 0.00750 -0.00505 D67 D68 D69 D70 D71 1 0.01279 -0.01759 0.00025 -0.13004 0.04478 D72 D73 D74 D75 D76 1 0.12497 -0.03581 0.00417 -0.02331 -0.00299 D77 D78 D79 D80 D81 1 -0.01422 -0.00212 -0.01123 -0.03276 -0.02067 D82 D83 D84 D85 D86 1 -0.02978 -0.01899 -0.00689 -0.01600 0.01592 D87 D88 D89 D90 D91 1 -0.03344 0.00688 -0.00559 0.00362 0.02493 D92 D93 D94 D95 D96 1 0.01245 0.02166 0.01024 -0.00223 0.00698 D97 D98 D99 D100 D101 1 -0.01247 -0.02301 -0.02562 0.05794 0.04250 D102 D103 D104 D105 D106 1 0.03528 0.02951 0.02095 -0.04552 -0.06653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07416 -0.12663 0.00040 -0.08538 2 R2 0.01665 0.00253 -0.00033 -0.00135 3 R3 0.00685 0.00656 -0.00002 0.00754 4 R4 0.01311 0.00011 0.00062 0.00874 5 R5 0.00639 0.01392 0.00287 0.01287 6 R6 0.16494 0.19905 -0.00109 0.01473 7 R7 0.16326 0.18968 0.00083 0.01599 8 R8 -0.02855 -0.00035 0.00006 0.02014 9 R9 -0.02883 -0.00603 0.00011 0.02137 10 R10 -0.00827 0.01149 -0.00002 0.02273 11 R11 -0.00826 0.01199 0.00019 0.02692 12 R12 0.00698 -0.00589 0.00006 0.03019 13 R13 0.04020 -0.05993 0.00004 0.03342 14 R14 0.04262 -0.16581 0.00007 0.03671 15 R15 0.00695 -0.00780 0.00001 0.03983 16 R16 0.03902 -0.05942 -0.00009 0.04776 17 R17 0.04118 -0.16029 0.00000 0.05080 18 R18 0.01029 -0.00619 -0.00014 0.05149 19 R19 0.00968 -0.00305 0.00002 0.05373 20 R20 0.02898 -0.02425 -0.00003 0.05661 21 R21 0.00974 -0.00309 -0.00008 0.06281 22 R22 0.01028 -0.00550 -0.00025 0.06543 23 R23 -0.00261 0.00212 0.00031 0.06866 24 R24 -0.02542 0.06750 -0.00004 0.07817 25 R25 -0.00256 0.00120 -0.00010 0.08320 26 R26 -0.20342 0.45462 -0.00018 0.08405 27 R27 -0.17774 0.42091 -0.00004 0.08479 28 A1 -0.05247 0.05498 -0.00022 0.08548 29 A2 -0.02020 0.01486 -0.00017 0.08909 30 A3 -0.01124 0.00683 0.00022 0.10249 31 A4 -0.06278 0.05156 -0.00020 0.11466 32 A5 -0.01902 0.01669 -0.00011 0.12178 33 A6 -0.00744 0.00762 0.00012 0.12800 34 A7 -0.17063 0.13512 -0.00014 0.14109 35 A8 -0.15683 0.12280 0.00004 0.15609 36 A9 0.01220 -0.01968 -0.00009 0.15806 37 A10 0.01369 -0.00571 -0.00003 0.19070 38 A11 0.01125 0.02786 -0.00082 0.20908 39 A12 -0.02498 -0.02230 0.00039 0.24983 40 A13 0.01329 -0.00848 -0.00001 0.24995 41 A14 0.01140 0.02560 0.00072 0.27585 42 A15 -0.02479 -0.01800 0.00000 0.30367 43 A16 0.00827 -0.02888 -0.00005 0.31195 44 A17 0.04472 -0.00378 -0.00012 0.31626 45 A18 0.10422 -0.07554 0.00010 0.32216 46 A19 -0.01268 0.00050 -0.00001 0.32382 47 A20 -0.00883 0.02252 0.00004 0.32719 48 A21 -0.04484 0.02134 0.00011 0.32728 49 A22 0.03294 -0.03157 0.00022 0.33199 50 A23 0.03079 -0.00299 0.00003 0.34048 51 A24 0.09299 -0.06447 0.00002 0.34057 52 A25 -0.01317 0.00028 0.00002 0.34285 53 A26 -0.01266 0.02194 -0.00002 0.34285 54 A27 -0.04240 0.01962 -0.00005 0.34287 55 A28 0.00389 0.00039 0.00011 0.34311 56 A29 0.00609 -0.01021 0.00001 0.34800 57 A30 -0.02364 0.01479 -0.00009 0.35438 58 A31 -0.00120 -0.00427 -0.00039 0.36646 59 A32 0.00870 0.00164 -0.00339 0.42709 60 A33 0.00750 -0.00382 -0.00437 0.47165 61 A34 -0.02467 0.00909 0.01152 0.53630 62 A35 0.00608 -0.00580 0.00002 0.87392 63 A36 0.00459 0.00060 0.01229 0.93723 64 A37 0.00771 -0.00592 0.000001000.00000 65 A38 0.00911 0.00561 0.000001000.00000 66 A39 -0.00144 -0.00477 0.000001000.00000 67 A40 -0.00269 0.00502 0.000001000.00000 68 A41 -0.01628 0.01594 0.000001000.00000 69 A42 0.02153 -0.02296 0.000001000.00000 70 A43 -0.01751 0.01692 0.000001000.00000 71 A44 -0.00183 0.00456 0.000001000.00000 72 A45 0.02219 -0.02443 0.000001000.00000 73 A46 -0.01397 -0.01923 0.000001000.00000 74 A47 0.17851 -0.10804 0.000001000.00000 75 A48 0.00528 -0.03432 0.000001000.00000 76 A49 0.00824 -0.01914 0.000001000.00000 77 A50 0.16703 -0.09691 0.000001000.00000 78 A51 -0.00559 -0.03446 0.000001000.00000 79 A52 0.00287 -0.03517 0.000001000.00000 80 A53 0.04728 -0.02677 0.000001000.00000 81 A54 0.11128 -0.04743 0.000001000.00000 82 A55 0.02151 -0.04113 0.000001000.00000 83 A56 0.03806 -0.02120 0.000001000.00000 84 A57 0.10121 -0.03760 0.000001000.00000 85 D1 0.00393 -0.00923 0.000001000.00000 86 D2 0.19246 -0.17002 0.000001000.00000 87 D3 -0.18898 0.16558 0.000001000.00000 88 D4 -0.00045 0.00480 0.000001000.00000 89 D5 -0.10905 0.09685 0.000001000.00000 90 D6 0.11230 -0.10429 0.000001000.00000 91 D7 -0.00033 -0.05360 0.000001000.00000 92 D8 0.00483 -0.03328 0.000001000.00000 93 D9 -0.19275 0.12416 0.000001000.00000 94 D10 -0.18759 0.14448 0.000001000.00000 95 D11 0.12613 -0.08844 0.000001000.00000 96 D12 -0.09114 0.09648 0.000001000.00000 97 D13 0.00099 0.04551 0.000001000.00000 98 D14 -0.00518 -0.00384 0.000001000.00000 99 D15 0.19376 -0.11782 0.000001000.00000 100 D16 0.18760 -0.16717 0.000001000.00000 101 D17 0.00054 -0.01938 0.000001000.00000 102 D18 0.02468 -0.02689 0.000001000.00000 103 D19 0.02280 -0.03184 0.000001000.00000 104 D20 -0.00774 0.01032 0.000001000.00000 105 D21 -0.03455 0.01762 0.000001000.00000 106 D22 -0.03801 0.02126 0.000001000.00000 107 D23 0.00134 0.08145 0.000001000.00000 108 D24 -0.00254 0.06572 0.000001000.00000 109 D25 -0.00150 -0.07853 0.000001000.00000 110 D26 0.00294 -0.04009 0.000001000.00000 111 D27 0.00991 0.00627 0.000001000.00000 112 D28 0.01391 -0.00426 0.000001000.00000 113 D29 0.01268 -0.00687 0.000001000.00000 114 D30 -0.02623 0.04131 0.000001000.00000 115 D31 -0.02223 0.03077 0.000001000.00000 116 D32 -0.02346 0.02816 0.000001000.00000 117 D33 0.14929 -0.07997 0.000001000.00000 118 D34 0.15329 -0.09050 0.000001000.00000 119 D35 0.15206 -0.09311 0.000001000.00000 120 D36 -0.07946 0.07049 0.000001000.00000 121 D37 -0.06049 0.05505 0.000001000.00000 122 D38 0.00097 -0.00697 0.000001000.00000 123 D39 0.01995 -0.02240 0.000001000.00000 124 D40 -0.18193 0.11347 0.000001000.00000 125 D41 -0.16296 0.09804 0.000001000.00000 126 D42 -0.03641 0.01518 0.000001000.00000 127 D43 -0.03809 0.00941 0.000001000.00000 128 D44 -0.03403 0.00084 0.000001000.00000 129 D45 0.01997 -0.02226 0.000001000.00000 130 D46 0.01829 -0.02803 0.000001000.00000 131 D47 0.02236 -0.03660 0.000001000.00000 132 D48 -0.15453 0.08820 0.000001000.00000 133 D49 -0.15621 0.08243 0.000001000.00000 134 D50 -0.15214 0.07387 0.000001000.00000 135 D51 0.08453 -0.05237 0.000001000.00000 136 D52 0.10461 -0.07338 0.000001000.00000 137 D53 -0.01790 0.02029 0.000001000.00000 138 D54 0.00219 -0.00073 0.000001000.00000 139 D55 0.16327 -0.08896 0.000001000.00000 140 D56 0.18335 -0.10997 0.000001000.00000 141 D57 0.00136 0.00194 0.000001000.00000 142 D58 0.00447 0.00753 0.000001000.00000 143 D59 -0.00339 0.01347 0.000001000.00000 144 D60 0.00666 -0.01044 0.000001000.00000 145 D61 0.00977 -0.00485 0.000001000.00000 146 D62 0.00191 0.00109 0.000001000.00000 147 D63 -0.00115 -0.00402 0.000001000.00000 148 D64 0.00196 0.00156 0.000001000.00000 149 D65 -0.00591 0.00750 0.000001000.00000 150 D66 0.00116 -0.00505 0.000001000.00000 151 D67 -0.01629 0.01279 0.000001000.00000 152 D68 0.01761 -0.01759 0.000001000.00000 153 D69 0.00015 0.00025 0.000001000.00000 154 D70 0.20363 -0.13004 0.000001000.00000 155 D71 0.01073 0.04478 0.000001000.00000 156 D72 -0.19777 0.12497 0.000001000.00000 157 D73 -0.00923 -0.03581 0.000001000.00000 158 D74 0.00194 0.00417 0.000001000.00000 159 D75 0.01976 -0.02331 0.000001000.00000 160 D76 0.02492 -0.00299 0.000001000.00000 161 D77 0.00604 -0.01422 0.000001000.00000 162 D78 0.00768 -0.00212 0.000001000.00000 163 D79 0.02649 -0.01123 0.000001000.00000 164 D80 0.00262 -0.03276 0.000001000.00000 165 D81 0.00426 -0.02067 0.000001000.00000 166 D82 0.02307 -0.02978 0.000001000.00000 167 D83 -0.01881 -0.01899 0.000001000.00000 168 D84 -0.01718 -0.00689 0.000001000.00000 169 D85 0.00164 -0.01600 0.000001000.00000 170 D86 0.00082 0.01592 0.000001000.00000 171 D87 -0.00535 -0.03344 0.000001000.00000 172 D88 -0.01104 0.00688 0.000001000.00000 173 D89 -0.01167 -0.00559 0.000001000.00000 174 D90 -0.02947 0.00362 0.000001000.00000 175 D91 -0.01836 0.02493 0.000001000.00000 176 D92 -0.01900 0.01245 0.000001000.00000 177 D93 -0.03680 0.02166 0.000001000.00000 178 D94 0.00949 0.01024 0.000001000.00000 179 D95 0.00885 -0.00223 0.000001000.00000 180 D96 -0.00895 0.00698 0.000001000.00000 181 D97 -0.00073 -0.01247 0.000001000.00000 182 D98 0.00327 -0.02301 0.000001000.00000 183 D99 0.00204 -0.02562 0.000001000.00000 184 D100 -0.06877 0.05794 0.000001000.00000 185 D101 -0.04980 0.04250 0.000001000.00000 186 D102 -0.02146 0.03528 0.000001000.00000 187 D103 -0.02315 0.02951 0.000001000.00000 188 D104 -0.01908 0.02095 0.000001000.00000 189 D105 0.06639 -0.04552 0.000001000.00000 190 D106 0.08647 -0.06653 0.000001000.00000 RFO step: Lambda0=1.840903275D-06 Lambda=-1.62185204D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.02210141 RMS(Int)= 0.00076623 Iteration 2 RMS(Cart)= 0.00074977 RMS(Int)= 0.00017331 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00017331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64978 0.00700 0.00000 0.00902 0.00904 2.65882 R2 2.06310 0.00009 0.00000 0.00215 0.00224 2.06534 R3 2.80423 0.00502 0.00000 0.00776 0.00784 2.81207 R4 2.06488 0.00009 0.00000 0.00122 0.00123 2.06611 R5 2.80842 0.00492 0.00000 0.00622 0.00612 2.81454 R6 4.44765 0.00178 0.00000 0.01808 0.01811 4.46575 R7 4.42691 0.00195 0.00000 0.02294 0.02296 4.44987 R8 2.65335 0.00700 0.00000 0.00725 0.00733 2.66067 R9 2.65122 0.00708 0.00000 0.00776 0.00773 2.65895 R10 2.30222 0.00648 0.00000 0.00426 0.00426 2.30648 R11 2.30209 0.00646 0.00000 0.00425 0.00425 2.30634 R12 2.08276 0.00024 0.00000 0.00036 0.00036 2.08312 R13 2.81550 0.00079 0.00000 -0.00042 -0.00043 2.81506 R14 2.62978 0.00085 0.00000 0.00026 0.00026 2.63004 R15 2.08363 0.00021 0.00000 0.00002 0.00002 2.08365 R16 2.81697 0.00082 0.00000 -0.00178 -0.00182 2.81516 R17 2.63193 0.00066 0.00000 0.00007 0.00008 2.63201 R18 2.12143 0.00016 0.00000 0.00058 0.00058 2.12201 R19 2.12761 0.00002 0.00000 -0.00056 -0.00056 2.12705 R20 2.87590 0.00132 0.00000 -0.00019 -0.00025 2.87566 R21 2.12716 0.00002 0.00000 -0.00029 -0.00029 2.12687 R22 2.12167 0.00016 0.00000 0.00044 0.00044 2.12210 R23 2.07958 0.00018 0.00000 0.00053 0.00053 2.08011 R24 2.63841 0.00296 0.00000 0.00117 0.00119 2.63960 R25 2.07948 0.00018 0.00000 0.00046 0.00046 2.07993 R26 4.10352 0.00047 0.00000 -0.00103 -0.00111 4.10241 R27 4.05547 0.00092 0.00000 0.01547 0.01548 4.07095 A1 2.21061 -0.00029 0.00000 0.00374 0.00367 2.21428 A2 1.86800 0.00073 0.00000 -0.00062 -0.00045 1.86755 A3 2.11180 -0.00045 0.00000 -0.00630 -0.00640 2.10540 A4 2.20976 -0.00028 0.00000 0.00736 0.00737 2.21713 A5 1.86485 0.00074 0.00000 0.00148 0.00154 1.86639 A6 2.10238 -0.00039 0.00000 -0.00660 -0.00668 2.09570 A7 1.16769 -0.00054 0.00000 -0.00838 -0.00842 1.15927 A8 1.15321 -0.00040 0.00000 -0.00238 -0.00239 1.15081 A9 1.88079 0.00159 0.00000 0.00217 0.00271 1.88350 A10 1.90504 -0.00154 0.00000 -0.00144 -0.00207 1.90297 A11 2.35315 0.00005 0.00000 0.00159 0.00025 2.35340 A12 2.02496 0.00149 0.00000 0.00055 -0.00080 2.02416 A13 1.90574 -0.00152 0.00000 -0.00201 -0.00240 1.90335 A14 2.35069 0.00007 0.00000 0.00276 0.00208 2.35277 A15 2.02654 0.00145 0.00000 0.00046 -0.00021 2.02633 A16 1.44934 -0.00046 0.00000 -0.00378 -0.00368 1.44566 A17 1.43787 0.00023 0.00000 0.01536 0.01539 1.45326 A18 2.15938 0.00001 0.00000 -0.00238 -0.00256 2.15682 A19 2.02799 0.00020 0.00000 -0.00199 -0.00203 2.02596 A20 2.08873 0.00036 0.00000 -0.00189 -0.00191 2.08683 A21 2.09341 -0.00045 0.00000 -0.00008 -0.00007 2.09335 A22 1.43479 -0.00030 0.00000 0.00228 0.00229 1.43708 A23 1.45519 0.00016 0.00000 -0.00174 -0.00176 1.45343 A24 2.16787 -0.00012 0.00000 0.00128 0.00127 2.16913 A25 2.02388 0.00021 0.00000 0.00088 0.00087 2.02475 A26 2.08610 0.00034 0.00000 -0.00008 -0.00008 2.08602 A27 2.09473 -0.00040 0.00000 -0.00140 -0.00139 2.09334 A28 1.92109 -0.00014 0.00000 -0.00217 -0.00215 1.91894 A29 1.87702 -0.00015 0.00000 0.00134 0.00133 1.87835 A30 1.98085 0.00043 0.00000 0.00123 0.00119 1.98205 A31 1.85629 0.00008 0.00000 -0.00010 -0.00010 1.85619 A32 1.91484 0.00010 0.00000 -0.00238 -0.00240 1.91244 A33 1.90923 -0.00035 0.00000 0.00213 0.00216 1.91139 A34 1.98145 0.00044 0.00000 -0.00111 -0.00116 1.98030 A35 1.87813 -0.00017 0.00000 0.00207 0.00209 1.88022 A36 1.91982 -0.00011 0.00000 -0.00160 -0.00160 1.91822 A37 1.91004 -0.00034 0.00000 0.00240 0.00243 1.91247 A38 1.91331 0.00008 0.00000 -0.00165 -0.00166 1.91165 A39 1.85664 0.00007 0.00000 0.00007 0.00006 1.85671 A40 2.10737 -0.00008 0.00000 -0.00125 -0.00123 2.10614 A41 2.06303 0.00010 0.00000 -0.00109 -0.00113 2.06190 A42 2.09987 0.00003 0.00000 0.00147 0.00148 2.10135 A43 2.06215 0.00013 0.00000 0.00008 0.00005 2.06219 A44 2.10689 -0.00009 0.00000 -0.00130 -0.00129 2.10561 A45 2.09991 0.00002 0.00000 0.00047 0.00048 2.10039 A46 1.88010 -0.00042 0.00000 -0.00020 -0.00032 1.87978 A47 1.49313 0.00070 0.00000 0.00956 0.00960 1.50273 A48 1.76576 -0.00046 0.00000 -0.00395 -0.00399 1.76177 A49 1.87729 -0.00041 0.00000 -0.00323 -0.00331 1.87398 A50 1.50429 0.00059 0.00000 0.00463 0.00464 1.50893 A51 1.78581 -0.00050 0.00000 -0.00743 -0.00741 1.77840 A52 1.73392 -0.00055 0.00000 0.00567 0.00565 1.73957 A53 1.65643 0.00007 0.00000 0.00446 0.00445 1.66088 A54 1.67995 0.00016 0.00000 -0.00016 -0.00015 1.67980 A55 1.73234 -0.00042 0.00000 -0.00278 -0.00275 1.72959 A56 1.66455 -0.00001 0.00000 0.00113 0.00108 1.66563 A57 1.68663 0.00006 0.00000 0.00298 0.00299 1.68962 D1 -0.02815 0.00014 0.00000 0.02893 0.02895 0.00079 D2 -2.68497 0.00005 0.00000 0.02646 0.02646 -2.65851 D3 2.66092 0.00006 0.00000 0.01973 0.01978 2.68070 D4 0.00410 -0.00003 0.00000 0.01727 0.01729 0.02139 D5 -1.89936 0.00005 0.00000 -0.00765 -0.00761 -1.90696 D6 1.75171 -0.00013 0.00000 0.00091 0.00083 1.75254 D7 -0.01860 0.00033 0.00000 -0.02192 -0.02194 -0.04054 D8 3.13301 -0.00003 0.00000 -0.11637 -0.11640 3.01661 D9 2.70143 0.00028 0.00000 -0.02746 -0.02739 2.67404 D10 -0.43015 -0.00008 0.00000 -0.12191 -0.12185 -0.55200 D11 1.90416 -0.00012 0.00000 0.00085 0.00080 1.90496 D12 -1.78125 0.00026 0.00000 0.00629 0.00627 -1.77498 D13 0.01166 -0.00027 0.00000 -0.00735 -0.00732 0.00434 D14 3.12956 0.00032 0.00000 0.06063 0.06066 -3.09297 D15 -2.68105 -0.00036 0.00000 -0.01410 -0.01408 -2.69513 D16 0.43685 0.00023 0.00000 0.05388 0.05390 0.49074 D17 -2.19909 0.00008 0.00000 -0.02619 -0.02622 -2.22531 D18 2.02967 -0.00017 0.00000 -0.02175 -0.02173 2.00795 D19 -0.08355 0.00021 0.00000 -0.03180 -0.03180 -0.11535 D20 2.22570 -0.00007 0.00000 -0.00953 -0.00951 2.21619 D21 -2.00792 0.00018 0.00000 -0.00872 -0.00871 -2.01663 D22 0.12157 -0.00024 0.00000 -0.01136 -0.01136 0.11021 D23 0.02583 -0.00047 0.00000 0.01725 0.01733 0.04316 D24 -3.12367 -0.00020 0.00000 0.09181 0.09181 -3.03185 D25 -0.02327 0.00045 0.00000 -0.00644 -0.00652 -0.02978 D26 3.13708 0.00000 0.00000 -0.06030 -0.06026 3.07683 D27 0.55085 0.00003 0.00000 -0.01881 -0.01873 0.53212 D28 2.56613 -0.00003 0.00000 -0.01932 -0.01924 2.54689 D29 -1.60277 -0.00031 0.00000 -0.01493 -0.01482 -1.61759 D30 -0.81654 0.00048 0.00000 -0.02311 -0.02311 -0.83964 D31 1.19874 0.00042 0.00000 -0.02363 -0.02362 1.17513 D32 -2.97016 0.00014 0.00000 -0.01923 -0.01920 -2.98936 D33 2.72740 0.00007 0.00000 -0.01228 -0.01230 2.71510 D34 -1.54051 0.00001 0.00000 -0.01280 -0.01281 -1.55332 D35 0.57378 -0.00026 0.00000 -0.00841 -0.00839 0.56538 D36 -1.78471 0.00006 0.00000 0.02168 0.02164 -1.76307 D37 1.18547 0.00032 0.00000 0.01613 0.01605 1.20153 D38 0.00043 -0.00029 0.00000 0.01311 0.01311 0.01353 D39 2.97061 -0.00003 0.00000 0.00756 0.00752 2.97813 D40 2.72570 0.00008 0.00000 0.00190 0.00192 2.72762 D41 -0.58730 0.00035 0.00000 -0.00365 -0.00367 -0.59098 D42 1.64507 0.00013 0.00000 -0.01325 -0.01329 1.63178 D43 -2.52166 -0.00013 0.00000 -0.00947 -0.00949 -2.53115 D44 -0.50602 -0.00020 0.00000 -0.00908 -0.00909 -0.51511 D45 3.00597 -0.00017 0.00000 -0.01177 -0.01180 2.99417 D46 -1.16076 -0.00044 0.00000 -0.00799 -0.00800 -1.16875 D47 0.85488 -0.00051 0.00000 -0.00760 -0.00760 0.84728 D48 -0.55257 0.00029 0.00000 -0.01329 -0.01331 -0.56588 D49 1.56389 0.00002 0.00000 -0.00951 -0.00950 1.55438 D50 -2.70366 -0.00004 0.00000 -0.00912 -0.00911 -2.71277 D51 -1.21437 -0.00021 0.00000 0.00383 0.00387 -1.21050 D52 1.74727 0.00013 0.00000 -0.00078 -0.00076 1.74651 D53 -2.98305 0.00003 0.00000 -0.00021 -0.00020 -2.98325 D54 -0.02141 0.00037 0.00000 -0.00482 -0.00483 -0.02624 D55 0.59028 -0.00041 0.00000 0.00115 0.00115 0.59143 D56 -2.73126 -0.00007 0.00000 -0.00346 -0.00348 -2.73474 D57 -0.01528 -0.00003 0.00000 0.01575 0.01577 0.00049 D58 -2.11377 0.00013 0.00000 0.01214 0.01214 -2.10162 D59 2.13937 0.00019 0.00000 0.01163 0.01162 2.15099 D60 -2.17233 -0.00023 0.00000 0.01952 0.01954 -2.15278 D61 2.01238 -0.00007 0.00000 0.01591 0.01591 2.02829 D62 -0.01767 -0.00001 0.00000 0.01539 0.01539 -0.00228 D63 2.08083 -0.00018 0.00000 0.01977 0.01979 2.10062 D64 -0.01766 -0.00002 0.00000 0.01616 0.01616 -0.00149 D65 -2.04770 0.00004 0.00000 0.01564 0.01564 -2.03206 D66 -0.00758 0.00004 0.00000 0.00764 0.00766 0.00007 D67 -2.96997 -0.00029 0.00000 0.01242 0.01246 -2.95751 D68 2.96337 0.00029 0.00000 0.00183 0.00181 2.96517 D69 0.00098 -0.00004 0.00000 0.00661 0.00661 0.00759 D70 1.69147 0.00047 0.00000 0.03563 0.03560 1.72707 D71 -1.90265 0.00039 0.00000 0.02644 0.02644 -1.87621 D72 -1.73567 -0.00032 0.00000 0.01490 0.01494 -1.72074 D73 1.89070 -0.00041 0.00000 0.01244 0.01245 1.90314 D74 -0.01605 0.00001 0.00000 0.02161 0.02159 0.00554 D75 -1.98458 0.00073 0.00000 -0.01986 -0.01979 -2.00437 D76 1.16703 0.00037 0.00000 -0.11431 -0.11425 1.05277 D77 -3.11332 -0.00025 0.00000 -0.01879 -0.01884 -3.13216 D78 1.11753 -0.00037 0.00000 -0.01880 -0.01885 1.09868 D79 -0.99240 0.00004 0.00000 -0.01949 -0.01956 -1.01196 D80 0.95079 -0.00012 0.00000 -0.02599 -0.02601 0.92478 D81 -1.10155 -0.00024 0.00000 -0.02600 -0.02602 -1.12757 D82 3.07171 0.00017 0.00000 -0.02669 -0.02673 3.04498 D83 -1.15654 0.00022 0.00000 -0.02122 -0.02113 -1.17767 D84 3.07431 0.00010 0.00000 -0.02123 -0.02114 3.05317 D85 0.96438 0.00051 0.00000 -0.02192 -0.02185 0.94253 D86 1.98181 -0.00066 0.00000 -0.01351 -0.01353 1.96828 D87 -1.18348 -0.00007 0.00000 0.05447 0.05444 -1.12904 D88 3.14069 0.00024 0.00000 -0.01835 -0.01833 3.12236 D89 -1.09280 0.00037 0.00000 -0.01772 -0.01771 -1.11051 D90 1.02114 -0.00003 0.00000 -0.01839 -0.01838 1.00276 D91 -0.92090 0.00008 0.00000 -0.00945 -0.00943 -0.93033 D92 1.12879 0.00021 0.00000 -0.00881 -0.00882 1.11998 D93 -3.04045 -0.00019 0.00000 -0.00949 -0.00948 -3.04994 D94 1.17980 -0.00022 0.00000 -0.01560 -0.01567 1.16413 D95 -3.05370 -0.00009 0.00000 -0.01496 -0.01505 -3.06875 D96 -0.93976 -0.00049 0.00000 -0.01564 -0.01572 -0.95547 D97 0.98005 -0.00007 0.00000 -0.01475 -0.01479 0.96527 D98 2.99533 -0.00013 0.00000 -0.01527 -0.01530 2.98004 D99 -1.17357 -0.00040 0.00000 -0.01088 -0.01088 -1.18445 D100 -1.82355 0.00016 0.00000 0.00702 0.00703 -1.81652 D101 1.14664 0.00043 0.00000 0.00146 0.00144 1.14808 D102 1.20776 0.00026 0.00000 -0.00939 -0.00943 1.19832 D103 -2.95897 0.00000 0.00000 -0.00562 -0.00563 -2.96460 D104 -0.94333 -0.00007 0.00000 -0.00523 -0.00523 -0.94857 D105 -1.15751 -0.00034 0.00000 -0.00168 -0.00163 -1.15914 D106 1.80413 0.00000 0.00000 -0.00629 -0.00626 1.79787 Item Value Threshold Converged? Maximum Force 0.007084 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.218510 0.001800 NO RMS Displacement 0.022134 0.001200 NO Predicted change in Energy=-4.114953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458544 -1.378829 0.196075 2 6 0 1.642849 -1.240334 -1.191893 3 1 0 0.889755 -2.159568 0.707373 4 1 0 1.246496 -1.890052 -1.976852 5 8 0 3.515615 -0.272572 -0.132389 6 6 0 2.627078 -0.736315 0.856456 7 6 0 2.941415 -0.538135 -1.389202 8 8 0 3.560176 -0.130752 -2.359099 9 8 0 2.926101 -0.472529 2.010022 10 6 0 -0.139775 -0.033943 0.787239 11 6 0 0.231747 0.232839 -1.884260 12 1 0 -0.163276 -0.238969 1.870088 13 1 0 -1.241903 -1.795483 0.236149 14 1 0 0.504104 0.246570 -2.952627 15 6 0 -1.189061 -0.705689 -0.029381 16 1 0 -2.181989 -0.260783 0.258876 17 6 0 -0.981180 -0.555917 -1.529389 18 1 0 -1.871484 -0.038515 -1.983686 19 1 0 -0.928950 -1.572108 -2.004454 20 6 0 0.462739 1.131105 0.321806 21 1 0 0.926321 1.842140 1.022637 22 6 0 0.654406 1.268910 -1.054917 23 1 0 1.276802 2.085898 -1.450635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406984 0.000000 3 H 1.092932 2.240391 0.000000 4 H 2.242304 1.093338 2.721207 0.000000 5 O 2.358651 2.359314 3.340822 3.341733 0.000000 6 C 1.488085 2.327762 2.250814 3.356300 1.407967 7 C 2.327827 1.489392 3.351713 2.246277 1.407056 8 O 3.536025 2.503934 4.544282 2.931615 2.231667 9 O 2.503099 3.533910 2.947829 4.552538 2.231017 10 C 2.170903 2.924054 2.363174 3.606534 3.776842 11 C 2.903497 2.154256 3.587917 2.354772 3.756098 12 H 2.594591 3.693312 2.479815 4.417294 4.188709 13 H 2.732695 3.266388 2.213272 3.331433 5.008897 14 H 3.669769 2.570566 4.397025 2.463419 4.158419 15 C 2.741124 3.107571 2.641599 3.335760 4.725693 16 H 3.808865 4.206381 3.638976 4.405395 5.711034 17 C 3.099462 2.732738 3.327942 2.634897 4.717314 18 H 4.199630 3.797610 4.400580 3.626298 5.701133 19 H 3.252663 2.717440 3.317651 2.198731 4.994755 20 C 2.703185 3.050848 3.340589 3.876273 3.390672 21 H 3.367656 3.862539 4.014274 4.798823 3.537023 22 C 3.036798 2.700387 3.862061 3.343587 3.378423 23 H 3.840445 3.356301 4.778157 4.010735 3.508908 6 7 8 9 10 6 C 0.000000 7 C 2.276195 0.000000 8 O 3.402525 1.220462 0.000000 9 O 1.220537 3.399891 4.428101 0.000000 10 C 2.855450 3.805895 4.857825 3.329737 0.000000 11 C 3.766748 2.860382 3.381732 4.787746 2.710370 12 H 3.010130 4.511273 5.635764 3.101352 1.102339 13 H 4.059018 4.660777 5.706716 4.719013 2.149746 14 H 4.470145 3.000091 3.135957 5.568757 3.805242 15 C 3.917724 4.351784 5.321033 4.598704 1.489668 16 H 4.869328 5.389096 6.312144 5.404066 2.121617 17 C 4.329471 3.925140 4.636065 5.272686 2.519361 18 H 5.365668 4.875144 5.445400 6.257387 3.267546 19 H 4.639903 4.053069 4.728164 5.673315 3.283641 20 C 2.908174 3.443508 4.286450 3.389671 1.391758 21 H 3.093319 3.942496 4.718648 3.214302 2.170636 22 C 3.400840 2.933866 3.479001 4.193693 2.392005 23 H 3.887262 3.108096 3.309478 4.608892 3.392418 11 12 13 14 15 11 C 0.000000 12 H 3.804442 0.000000 13 H 3.283575 2.501185 0.000000 14 H 1.102622 4.892824 4.169750 0.000000 15 C 2.517957 2.208630 1.122920 3.509839 0.000000 16 H 3.265396 2.582960 1.799884 4.217375 1.125584 17 C 1.489718 3.510821 2.172930 2.208090 1.521732 18 H 2.122993 4.220158 2.900169 2.581383 2.174886 19 H 2.149302 4.168405 2.273354 2.502052 2.172384 20 C 2.393108 2.160133 3.387928 3.392053 2.495113 21 H 3.394456 2.497281 4.307210 4.304281 3.474625 22 C 1.392800 3.390864 3.827968 2.160804 2.889487 23 H 2.171174 4.301864 4.924859 2.497232 3.986653 16 17 18 19 20 16 H 0.000000 17 C 2.174152 0.000000 18 H 2.274840 1.125492 0.000000 19 H 2.900404 1.122969 1.800197 0.000000 20 C 2.989297 2.890997 3.483088 3.828269 0.000000 21 H 3.829779 3.987740 4.516919 4.925688 1.100747 22 C 3.480107 2.496048 2.992004 3.388218 1.396815 23 H 4.515813 3.476185 3.835228 4.307327 2.171607 21 22 23 21 H 0.000000 22 C 2.172271 0.000000 23 H 2.509847 1.100654 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 -0.267860 0.682912 -1.035719 2 6 0 -0.292769 -0.723518 -1.005111 3 1 0 0.191289 1.314135 -1.800729 4 1 0 0.142917 -1.405960 -1.739848 5 8 0 -2.202254 0.040345 0.151065 6 6 0 -1.456740 1.155817 -0.275901 7 6 0 -1.514724 -1.119506 -0.251248 8 8 0 -1.998249 -2.181527 0.106302 9 8 0 -1.860287 2.244421 0.100665 10 6 0 1.340997 1.343118 0.263714 11 6 0 1.276417 -1.365818 0.323770 12 1 0 1.234845 2.434427 0.150020 13 1 0 2.380212 1.058264 -1.596473 14 1 0 1.121800 -2.455805 0.262163 15 6 0 2.426460 0.704332 -0.531794 16 1 0 3.409269 1.066671 -0.119803 17 6 0 2.390916 -0.816613 -0.498135 18 1 0 3.356306 -1.207032 -0.071136 19 1 0 2.324681 -1.213860 -1.546404 20 6 0 0.868206 0.723582 1.416811 21 1 0 0.378800 1.310358 2.209161 22 6 0 0.834741 -0.672482 1.448092 23 1 0 0.312330 -1.198055 2.261910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634865 0.8534846 0.6485382 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 422.3812278288 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= 12.726685 Diff= 0.839D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.369109 Diff=-0.131D+02 RMSDP= 0.522D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.276014 Diff=-0.907D+00 RMSDP= 0.246D-02. It= 4 PL= 0.344D-02 DiagD=F ESCF= -1.419407 Diff=-0.143D+00 RMSDP= 0.295D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.378678 Diff= 0.407D-01 RMSDP= 0.125D-03. It= 6 PL= 0.703D-03 DiagD=F ESCF= -1.379072 Diff=-0.394D-03 RMSDP= 0.120D-03. It= 7 PL= 0.829D-04 DiagD=F ESCF= -1.379304 Diff=-0.232D-03 RMSDP= 0.143D-04. It= 8 PL= 0.374D-04 DiagD=F ESCF= -1.379199 Diff= 0.104D-03 RMSDP= 0.103D-04. It= 9 PL= 0.249D-04 DiagD=F ESCF= -1.379201 Diff=-0.172D-05 RMSDP= 0.188D-04. It= 10 PL= 0.804D-05 DiagD=F ESCF= -1.379205 Diff=-0.375D-05 RMSDP= 0.290D-05. It= 11 PL= 0.599D-05 DiagD=F ESCF= -1.379203 Diff= 0.182D-05 RMSDP= 0.218D-05. 3-point extrapolation. It= 12 PL= 0.440D-05 DiagD=F ESCF= -1.379203 Diff=-0.751D-07 RMSDP= 0.565D-05. It= 13 PL= 0.175D-04 DiagD=F ESCF= -1.379203 Diff=-0.328D-07 RMSDP= 0.251D-05. It= 14 PL= 0.487D-05 DiagD=F ESCF= -1.379203 Diff= 0.654D-07 RMSDP= 0.189D-05. It= 15 PL= 0.370D-05 DiagD=F ESCF= -1.379203 Diff=-0.565D-07 RMSDP= 0.552D-05. It= 16 PL= 0.440D-06 DiagD=F ESCF= -1.379203 Diff=-0.278D-06 RMSDP= 0.790D-07. It= 17 PL= 0.355D-06 DiagD=F ESCF= -1.379203 Diff= 0.203D-06 RMSDP= 0.573D-07. Energy= -0.050685778691 NIter= 18. Dipole moment= 2.292256 -0.050290 -0.794871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156554 -0.002374772 0.000885508 2 6 0.000199662 -0.002346272 -0.001116546 3 1 0.001057612 -0.001104883 -0.000720599 4 1 0.000785314 -0.001752265 0.001061964 5 8 0.001603058 -0.000091955 0.000237764 6 6 -0.003040848 0.005685059 0.001189904 7 6 -0.001939270 0.004075323 -0.001099353 8 8 0.001043137 -0.002000261 -0.000746019 9 8 0.001786522 -0.003539227 0.001021349 10 6 -0.002484907 0.003566125 0.001288929 11 6 -0.001564666 0.004754680 -0.001782611 12 1 0.001185250 -0.001337108 -0.000015546 13 1 -0.000305470 -0.000046434 0.000367656 14 1 0.000885306 -0.001034110 0.000012323 15 6 0.000226338 -0.001734510 0.000114890 16 1 0.000011360 0.000426546 -0.000309174 17 6 0.000330200 -0.001706978 -0.000048830 18 1 -0.000018083 0.000372986 0.000455176 19 1 -0.000357819 0.000050005 -0.000510952 20 6 0.001022617 -0.000043632 0.000818513 21 1 -0.000135196 0.000165824 -0.000061746 22 6 0.001369617 -0.000402503 -0.001000297 23 1 -0.000503180 0.000418362 -0.000042304 ------------------------------------------------------------------- Cartesian Forces: Max 0.005685059 RMS 0.001607233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002027154 RMS 0.000493640 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.08512 -0.00036 0.00764 0.01092 0.01264 Eigenvalues --- 0.01494 0.02014 0.02073 0.02246 0.02293 Eigenvalues --- 0.02694 0.03033 0.03342 0.03670 0.03987 Eigenvalues --- 0.04773 0.05082 0.05156 0.05381 0.05658 Eigenvalues --- 0.06265 0.06543 0.06878 0.07826 0.08327 Eigenvalues --- 0.08420 0.08478 0.08560 0.08947 0.10218 Eigenvalues --- 0.11464 0.12166 0.12800 0.14108 0.15589 Eigenvalues --- 0.15794 0.19078 0.20939 0.24900 0.24974 Eigenvalues --- 0.27612 0.30376 0.31218 0.31616 0.32214 Eigenvalues --- 0.32392 0.32719 0.32728 0.33170 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34287 0.34311 Eigenvalues --- 0.34801 0.35433 0.36649 0.42819 0.47220 Eigenvalues --- 0.54017 0.87392 0.943111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12485 0.00252 0.00714 0.00019 0.01506 R6 R7 R8 R9 R10 1 0.19835 0.18837 0.00076 -0.00483 0.01224 R11 R12 R13 R14 R15 1 0.01278 -0.00589 -0.06016 -0.16586 -0.00779 R16 R17 R18 R19 R20 1 -0.05931 -0.16033 -0.00619 -0.00304 -0.02425 R21 R22 R23 R24 R25 1 -0.00307 -0.00550 0.00217 0.06767 0.00124 R26 R27 A1 A2 A3 1 0.45512 0.42093 0.05643 0.01495 0.00711 A4 A5 A6 A7 A8 1 0.05233 0.01615 0.00699 0.13539 0.12317 A9 A10 A11 A12 A13 1 -0.01997 -0.00619 0.02882 -0.02149 -0.00831 A14 A15 A16 A17 A18 1 0.02685 -0.01696 -0.02850 -0.00459 -0.07482 A19 A20 A21 A22 A23 1 0.00147 0.02259 0.02141 -0.03186 -0.00243 A24 A25 A26 A27 A28 1 -0.06431 0.00001 0.02203 0.01973 0.00060 A29 A30 A31 A32 A33 1 -0.01020 0.01449 -0.00434 0.00171 -0.00371 A34 A35 A36 A37 A38 1 0.00947 -0.00582 0.00043 -0.00598 0.00550 A39 A40 A41 A42 A43 1 -0.00477 0.00502 0.01591 -0.02299 0.01691 A44 A45 A46 A47 A48 1 0.00450 -0.02444 -0.01898 -0.10906 -0.03487 A49 A50 A51 A52 A53 1 -0.01938 -0.09791 -0.03395 -0.03509 -0.02701 A54 A55 A56 A57 D1 1 -0.04714 -0.04070 -0.02053 -0.03813 -0.00987 D2 D3 D4 D5 D6 1 -0.17239 0.16624 0.00372 0.09733 -0.10455 D7 D8 D9 D10 D11 1 -0.05094 -0.03444 0.12746 0.14396 -0.09038 D12 D13 D14 D15 D16 1 0.09552 0.04461 -0.00239 -0.11911 -0.16611 D17 D18 D19 D20 D21 1 -0.01962 -0.02771 -0.03057 0.01057 0.01755 D22 D23 D24 D25 D26 1 0.02199 0.07791 0.06230 -0.07612 -0.03778 D27 D28 D29 D30 D31 1 0.00641 -0.00406 -0.00669 0.04147 0.03100 D32 D33 D34 D35 D36 1 0.02837 -0.07938 -0.08984 -0.09248 0.06893 D37 D38 D39 D40 D41 1 0.05352 -0.00667 -0.02208 0.11342 0.09801 D42 D43 D44 D45 D46 1 0.01597 0.01037 0.00171 -0.02146 -0.02706 D47 D48 D49 D50 D51 1 -0.03572 0.08837 0.08277 0.07411 -0.05310 D52 D53 D54 D55 D56 1 -0.07412 0.01998 -0.00104 -0.08844 -0.10946 D57 D58 D59 D60 D61 1 0.00159 0.00697 0.01300 -0.01081 -0.00543 D62 D63 D64 D65 D66 1 0.00059 -0.00444 0.00094 0.00696 -0.00540 D67 D68 D69 D70 D71 1 0.01240 -0.01783 -0.00003 -0.13269 0.04342 D72 D73 D74 D75 D76 1 0.12520 -0.03731 0.00239 -0.02077 -0.00427 D77 D78 D79 D80 D81 1 -0.01397 -0.00231 -0.01120 -0.03266 -0.02100 D82 D83 D84 D85 D86 1 -0.02989 -0.01861 -0.00696 -0.01584 0.01479 D87 D88 D89 D90 D91 1 -0.03221 0.00691 -0.00556 0.00361 0.02517 D92 D93 D94 D95 D96 1 0.01270 0.02187 0.01031 -0.00216 0.00701 D97 D98 D99 D100 D101 1 -0.01215 -0.02261 -0.02525 0.05780 0.04239 D102 D103 D104 D105 D106 1 0.03534 0.02975 0.02109 -0.04560 -0.06662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07428 -0.12485 0.00029 -0.08512 2 R2 0.01676 0.00252 0.00028 -0.00036 3 R3 0.00633 0.00714 0.00004 0.00764 4 R4 0.01330 0.00019 -0.00218 0.01092 5 R5 0.00589 0.01506 0.00282 0.01264 6 R6 0.15784 0.19835 -0.00040 0.01494 7 R7 0.15587 0.18837 0.00032 0.02014 8 R8 -0.02877 0.00076 -0.00164 0.02073 9 R9 -0.02916 -0.00483 0.00233 0.02246 10 R10 -0.00855 0.01224 -0.00179 0.02293 11 R11 -0.00854 0.01278 0.00033 0.02694 12 R12 0.00704 -0.00589 -0.00029 0.03033 13 R13 0.04051 -0.06016 -0.00074 0.03342 14 R14 0.04346 -0.16586 0.00020 0.03670 15 R15 0.00704 -0.00779 0.00002 0.03987 16 R16 0.03880 -0.05931 0.00023 0.04773 17 R17 0.04156 -0.16033 -0.00024 0.05082 18 R18 0.01002 -0.00619 -0.00037 0.05156 19 R19 0.00950 -0.00304 0.00002 0.05381 20 R20 0.02848 -0.02425 0.00007 0.05658 21 R21 0.00953 -0.00307 -0.00007 0.06265 22 R22 0.01002 -0.00550 0.00033 0.06543 23 R23 -0.00271 0.00217 0.00085 0.06878 24 R24 -0.02615 0.06767 0.00014 0.07826 25 R25 -0.00265 0.00124 -0.00014 0.08327 26 R26 -0.20799 0.45512 0.00005 0.08420 27 R27 -0.18402 0.42093 0.00002 0.08478 28 A1 -0.05463 0.05643 -0.00006 0.08560 29 A2 -0.02041 0.01495 0.00087 0.08947 30 A3 -0.01083 0.00711 0.00032 0.10218 31 A4 -0.06406 0.05233 -0.00067 0.11464 32 A5 -0.01897 0.01615 -0.00007 0.12166 33 A6 -0.00603 0.00699 0.00010 0.12800 34 A7 -0.16945 0.13539 -0.00032 0.14108 35 A8 -0.15661 0.12317 0.00012 0.15589 36 A9 0.01192 -0.01997 0.00023 0.15794 37 A10 0.01405 -0.00619 -0.00044 0.19078 38 A11 0.01095 0.02882 -0.00117 0.20939 39 A12 -0.02400 -0.02149 0.00031 0.24900 40 A13 0.01345 -0.00831 0.00055 0.24974 41 A14 0.01091 0.02685 -0.00095 0.27612 42 A15 -0.02392 -0.01696 -0.00033 0.30376 43 A16 0.01032 -0.02850 0.00009 0.31218 44 A17 0.04325 -0.00459 -0.00008 0.31616 45 A18 0.10438 -0.07482 -0.00007 0.32214 46 A19 -0.01311 0.00147 -0.00102 0.32392 47 A20 -0.00936 0.02259 0.00007 0.32719 48 A21 -0.04585 0.02141 0.00012 0.32728 49 A22 0.03337 -0.03186 -0.00044 0.33170 50 A23 0.03157 -0.00243 -0.00001 0.34048 51 A24 0.09318 -0.06431 0.00002 0.34057 52 A25 -0.01305 0.00001 0.00005 0.34285 53 A26 -0.01289 0.02203 -0.00010 0.34285 54 A27 -0.04310 0.01973 -0.00006 0.34287 55 A28 0.00373 0.00060 -0.00008 0.34311 56 A29 0.00596 -0.01020 -0.00013 0.34801 57 A30 -0.02328 0.01449 -0.00060 0.35433 58 A31 -0.00092 -0.00434 -0.00039 0.36649 59 A32 0.00873 0.00171 0.00042 0.42819 60 A33 0.00711 -0.00371 -0.00072 0.47220 61 A34 -0.02474 0.00947 0.00325 0.54017 62 A35 0.00596 -0.00582 0.00013 0.87392 63 A36 0.00468 0.00043 0.00153 0.94311 64 A37 0.00751 -0.00598 0.000001000.00000 65 A38 0.00926 0.00550 0.000001000.00000 66 A39 -0.00130 -0.00477 0.000001000.00000 67 A40 -0.00284 0.00502 0.000001000.00000 68 A41 -0.01586 0.01591 0.000001000.00000 69 A42 0.02159 -0.02299 0.000001000.00000 70 A43 -0.01767 0.01691 0.000001000.00000 71 A44 -0.00168 0.00450 0.000001000.00000 72 A45 0.02253 -0.02444 0.000001000.00000 73 A46 -0.01345 -0.01898 0.000001000.00000 74 A47 0.17732 -0.10906 0.000001000.00000 75 A48 0.00757 -0.03487 0.000001000.00000 76 A49 0.00839 -0.01938 0.000001000.00000 77 A50 0.16618 -0.09791 0.000001000.00000 78 A51 -0.00327 -0.03395 0.000001000.00000 79 A52 0.00361 -0.03509 0.000001000.00000 80 A53 0.04739 -0.02701 0.000001000.00000 81 A54 0.11095 -0.04714 0.000001000.00000 82 A55 0.02263 -0.04070 0.000001000.00000 83 A56 0.03862 -0.02053 0.000001000.00000 84 A57 0.10098 -0.03813 0.000001000.00000 85 D1 0.00072 -0.00987 0.000001000.00000 86 D2 0.19171 -0.17239 0.000001000.00000 87 D3 -0.19338 0.16624 0.000001000.00000 88 D4 -0.00240 0.00372 0.000001000.00000 89 D5 -0.10928 0.09733 0.000001000.00000 90 D6 0.11291 -0.10455 0.000001000.00000 91 D7 0.00174 -0.05094 0.000001000.00000 92 D8 0.01652 -0.03444 0.000001000.00000 93 D9 -0.19149 0.12746 0.000001000.00000 94 D10 -0.17671 0.14396 0.000001000.00000 95 D11 0.12720 -0.09038 0.000001000.00000 96 D12 -0.09202 0.09552 0.000001000.00000 97 D13 0.00181 0.04461 0.000001000.00000 98 D14 -0.01080 -0.00239 0.000001000.00000 99 D15 0.19573 -0.11911 0.000001000.00000 100 D16 0.18312 -0.16611 0.000001000.00000 101 D17 0.00334 -0.01962 0.000001000.00000 102 D18 0.02764 -0.02771 0.000001000.00000 103 D19 0.02523 -0.03057 0.000001000.00000 104 D20 -0.00696 0.01057 0.000001000.00000 105 D21 -0.03388 0.01755 0.000001000.00000 106 D22 -0.03790 0.02199 0.000001000.00000 107 D23 0.00015 0.07791 0.000001000.00000 108 D24 -0.01299 0.06230 0.000001000.00000 109 D25 -0.00103 -0.07612 0.000001000.00000 110 D26 0.00972 -0.03778 0.000001000.00000 111 D27 0.01220 0.00641 0.000001000.00000 112 D28 0.01636 -0.00406 0.000001000.00000 113 D29 0.01469 -0.00669 0.000001000.00000 114 D30 -0.02501 0.04147 0.000001000.00000 115 D31 -0.02084 0.03100 0.000001000.00000 116 D32 -0.02252 0.02837 0.000001000.00000 117 D33 0.15060 -0.07938 0.000001000.00000 118 D34 0.15476 -0.08984 0.000001000.00000 119 D35 0.15309 -0.09248 0.000001000.00000 120 D36 -0.08253 0.06893 0.000001000.00000 121 D37 -0.06197 0.05352 0.000001000.00000 122 D38 -0.00059 -0.00667 0.000001000.00000 123 D39 0.01996 -0.02208 0.000001000.00000 124 D40 -0.18361 0.11342 0.000001000.00000 125 D41 -0.16305 0.09801 0.000001000.00000 126 D42 -0.03523 0.01597 0.000001000.00000 127 D43 -0.03739 0.01037 0.000001000.00000 128 D44 -0.03316 0.00171 0.000001000.00000 129 D45 0.02210 -0.02146 0.000001000.00000 130 D46 0.01994 -0.02706 0.000001000.00000 131 D47 0.02417 -0.03572 0.000001000.00000 132 D48 -0.15375 0.08837 0.000001000.00000 133 D49 -0.15590 0.08277 0.000001000.00000 134 D50 -0.15168 0.07411 0.000001000.00000 135 D51 0.08436 -0.05310 0.000001000.00000 136 D52 0.10612 -0.07412 0.000001000.00000 137 D53 -0.01899 0.01998 0.000001000.00000 138 D54 0.00277 -0.00104 0.000001000.00000 139 D55 0.16340 -0.08844 0.000001000.00000 140 D56 0.18516 -0.10946 0.000001000.00000 141 D57 -0.00028 0.00159 0.000001000.00000 142 D58 0.00327 0.00697 0.000001000.00000 143 D59 -0.00476 0.01300 0.000001000.00000 144 D60 0.00485 -0.01081 0.000001000.00000 145 D61 0.00840 -0.00543 0.000001000.00000 146 D62 0.00037 0.00059 0.000001000.00000 147 D63 -0.00309 -0.00444 0.000001000.00000 148 D64 0.00046 0.00094 0.000001000.00000 149 D65 -0.00757 0.00696 0.000001000.00000 150 D66 0.00066 -0.00540 0.000001000.00000 151 D67 -0.01839 0.01240 0.000001000.00000 152 D68 0.01860 -0.01783 0.000001000.00000 153 D69 -0.00045 -0.00003 0.000001000.00000 154 D70 0.20004 -0.13269 0.000001000.00000 155 D71 0.00594 0.04342 0.000001000.00000 156 D72 -0.19936 0.12520 0.000001000.00000 157 D73 -0.00837 -0.03731 0.000001000.00000 158 D74 -0.00004 0.00239 0.000001000.00000 159 D75 0.02026 -0.02077 0.000001000.00000 160 D76 0.03504 -0.00427 0.000001000.00000 161 D77 0.00790 -0.01397 0.000001000.00000 162 D78 0.00939 -0.00231 0.000001000.00000 163 D79 0.02860 -0.01120 0.000001000.00000 164 D80 0.00594 -0.03266 0.000001000.00000 165 D81 0.00743 -0.02100 0.000001000.00000 166 D82 0.02664 -0.02989 0.000001000.00000 167 D83 -0.01595 -0.01861 0.000001000.00000 168 D84 -0.01446 -0.00696 0.000001000.00000 169 D85 0.00475 -0.01584 0.000001000.00000 170 D86 0.00299 0.01479 0.000001000.00000 171 D87 -0.00961 -0.03221 0.000001000.00000 172 D88 -0.00915 0.00691 0.000001000.00000 173 D89 -0.00941 -0.00556 0.000001000.00000 174 D90 -0.02745 0.00361 0.000001000.00000 175 D91 -0.01792 0.02517 0.000001000.00000 176 D92 -0.01817 0.01270 0.000001000.00000 177 D93 -0.03621 0.02187 0.000001000.00000 178 D94 0.01023 0.01031 0.000001000.00000 179 D95 0.00997 -0.00216 0.000001000.00000 180 D96 -0.00806 0.00701 0.000001000.00000 181 D97 0.00120 -0.01215 0.000001000.00000 182 D98 0.00537 -0.02261 0.000001000.00000 183 D99 0.00370 -0.02525 0.000001000.00000 184 D100 -0.07072 0.05780 0.000001000.00000 185 D101 -0.05017 0.04239 0.000001000.00000 186 D102 -0.02097 0.03534 0.000001000.00000 187 D103 -0.02312 0.02975 0.000001000.00000 188 D104 -0.01890 0.02109 0.000001000.00000 189 D105 0.06643 -0.04560 0.000001000.00000 190 D106 0.08819 -0.06662 0.000001000.00000 RFO step: Lambda0=9.687458275D-07 Lambda=-1.59122837D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.02002106 RMS(Int)= 0.00059226 Iteration 2 RMS(Cart)= 0.00069962 RMS(Int)= 0.00009033 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00009032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65882 0.00089 0.00000 0.00203 0.00199 2.66080 R2 2.06534 -0.00039 0.00000 -0.00095 -0.00088 2.06446 R3 2.81207 0.00109 0.00000 0.00068 0.00070 2.81278 R4 2.06611 -0.00030 0.00000 -0.00039 -0.00035 2.06576 R5 2.81454 0.00067 0.00000 0.00135 0.00131 2.81586 R6 4.46575 0.00096 0.00000 0.05146 0.05143 4.51719 R7 4.44987 0.00122 0.00000 0.04755 0.04755 4.49742 R8 2.66067 0.00168 0.00000 0.00292 0.00296 2.66363 R9 2.65895 0.00173 0.00000 0.00307 0.00308 2.66203 R10 2.30648 0.00064 0.00000 0.00013 0.00013 2.30661 R11 2.30634 0.00045 0.00000 0.00016 0.00016 2.30649 R12 2.08312 0.00021 0.00000 -0.00012 -0.00012 2.08299 R13 2.81506 0.00072 0.00000 0.00192 0.00196 2.81702 R14 2.63004 0.00109 0.00000 0.00100 0.00097 2.63101 R15 2.08365 0.00019 0.00000 -0.00006 -0.00006 2.08360 R16 2.81516 0.00105 0.00000 0.00277 0.00277 2.81793 R17 2.63201 0.00039 0.00000 0.00059 0.00059 2.63260 R18 2.12201 0.00015 0.00000 -0.00074 -0.00074 2.12127 R19 2.12705 0.00008 0.00000 0.00110 0.00110 2.12814 R20 2.87566 0.00064 0.00000 0.00248 0.00253 2.87818 R21 2.12687 0.00000 0.00000 0.00084 0.00084 2.12771 R22 2.12210 0.00015 0.00000 -0.00056 -0.00056 2.12155 R23 2.08011 0.00001 0.00000 -0.00029 -0.00029 2.07982 R24 2.63960 0.00169 0.00000 0.00214 0.00211 2.64171 R25 2.07993 0.00004 0.00000 -0.00014 -0.00014 2.07979 R26 4.10241 0.00009 0.00000 0.00494 0.00494 4.10736 R27 4.07095 0.00052 0.00000 0.00283 0.00278 4.07373 A1 2.21428 -0.00036 0.00000 -0.00813 -0.00820 2.20609 A2 1.86755 0.00029 0.00000 0.00138 0.00129 1.86884 A3 2.10540 -0.00013 0.00000 0.00233 0.00245 2.10785 A4 2.21713 -0.00048 0.00000 -0.01140 -0.01155 2.20558 A5 1.86639 0.00029 0.00000 0.00026 0.00019 1.86658 A6 2.09570 0.00008 0.00000 0.00501 0.00514 2.10084 A7 1.15927 -0.00035 0.00000 -0.01973 -0.01974 1.13953 A8 1.15081 -0.00026 0.00000 -0.01905 -0.01909 1.13172 A9 1.88350 0.00013 0.00000 0.00104 0.00085 1.88435 A10 1.90297 -0.00045 0.00000 -0.00013 -0.00071 1.90226 A11 2.35340 0.00003 0.00000 -0.00024 -0.00066 2.35274 A12 2.02416 0.00056 0.00000 0.00426 0.00384 2.02800 A13 1.90335 -0.00027 0.00000 -0.00033 -0.00063 1.90271 A14 2.35277 -0.00027 0.00000 -0.00159 -0.00160 2.35117 A15 2.02633 0.00060 0.00000 0.00288 0.00288 2.02921 A16 1.44566 -0.00023 0.00000 -0.01147 -0.01141 1.43426 A17 1.45326 -0.00019 0.00000 -0.01317 -0.01308 1.44017 A18 2.15682 -0.00031 0.00000 0.00497 0.00484 2.16166 A19 2.02596 -0.00004 0.00000 0.00348 0.00327 2.02923 A20 2.08683 0.00025 0.00000 0.00593 0.00592 2.09275 A21 2.09335 0.00009 0.00000 -0.00087 -0.00088 2.09247 A22 1.43708 0.00004 0.00000 -0.01168 -0.01161 1.42547 A23 1.45343 -0.00040 0.00000 -0.00141 -0.00143 1.45200 A24 2.16913 -0.00029 0.00000 -0.00224 -0.00229 2.16684 A25 2.02475 0.00000 0.00000 0.00188 0.00182 2.02656 A26 2.08602 0.00010 0.00000 0.00449 0.00443 2.09045 A27 2.09334 0.00017 0.00000 0.00032 0.00032 2.09366 A28 1.91894 -0.00002 0.00000 0.00309 0.00308 1.92202 A29 1.87835 -0.00004 0.00000 -0.00294 -0.00296 1.87539 A30 1.98205 0.00004 0.00000 -0.00059 -0.00061 1.98144 A31 1.85619 0.00003 0.00000 0.00086 0.00087 1.85706 A32 1.91244 0.00010 0.00000 0.00496 0.00494 1.91738 A33 1.91139 -0.00011 0.00000 -0.00550 -0.00549 1.90589 A34 1.98030 0.00022 0.00000 0.00134 0.00128 1.98158 A35 1.88022 -0.00016 0.00000 -0.00314 -0.00313 1.87708 A36 1.91822 0.00003 0.00000 0.00225 0.00224 1.92047 A37 1.91247 -0.00012 0.00000 -0.00600 -0.00597 1.90650 A38 1.91165 -0.00003 0.00000 0.00481 0.00479 1.91645 A39 1.85671 0.00003 0.00000 0.00049 0.00049 1.85720 A40 2.10614 0.00013 0.00000 0.00153 0.00153 2.10767 A41 2.06190 -0.00001 0.00000 0.00085 0.00084 2.06274 A42 2.10135 -0.00010 0.00000 -0.00148 -0.00148 2.09987 A43 2.06219 -0.00015 0.00000 0.00061 0.00062 2.06281 A44 2.10561 0.00019 0.00000 0.00140 0.00138 2.10699 A45 2.10039 -0.00002 0.00000 -0.00049 -0.00053 2.09986 A46 1.87978 0.00006 0.00000 -0.00225 -0.00233 1.87746 A47 1.50273 0.00055 0.00000 0.02507 0.02516 1.52789 A48 1.76177 -0.00029 0.00000 -0.01653 -0.01653 1.74523 A49 1.87398 0.00018 0.00000 0.00281 0.00278 1.87676 A50 1.50893 0.00047 0.00000 0.02396 0.02408 1.53301 A51 1.77840 -0.00052 0.00000 -0.01706 -0.01709 1.76132 A52 1.73957 -0.00039 0.00000 -0.02200 -0.02195 1.71762 A53 1.66088 -0.00021 0.00000 -0.00860 -0.00869 1.65218 A54 1.67980 -0.00013 0.00000 0.00928 0.00933 1.68913 A55 1.72959 -0.00013 0.00000 -0.01137 -0.01136 1.71823 A56 1.66563 -0.00044 0.00000 -0.00803 -0.00810 1.65753 A57 1.68962 -0.00010 0.00000 0.00306 0.00311 1.69273 D1 0.00079 0.00011 0.00000 -0.01879 -0.01875 -0.01795 D2 -2.65851 0.00029 0.00000 -0.00768 -0.00781 -2.66632 D3 2.68070 -0.00034 0.00000 -0.02756 -0.02741 2.65329 D4 0.02139 -0.00016 0.00000 -0.01646 -0.01646 0.00493 D5 -1.90696 -0.00043 0.00000 -0.01494 -0.01473 -1.92170 D6 1.75254 -0.00002 0.00000 -0.00435 -0.00419 1.74834 D7 -0.04054 -0.00009 0.00000 0.04047 0.04045 -0.00009 D8 3.01661 0.00203 0.00000 0.10223 0.10219 3.11880 D9 2.67404 -0.00059 0.00000 0.02905 0.02902 2.70305 D10 -0.55200 0.00153 0.00000 0.09081 0.09076 -0.46124 D11 1.90496 0.00050 0.00000 0.01995 0.01969 1.92465 D12 -1.77498 0.00032 0.00000 0.00559 0.00539 -1.76959 D13 0.00434 0.00038 0.00000 -0.01260 -0.01260 -0.00826 D14 -3.09297 -0.00119 0.00000 -0.04177 -0.04178 -3.13475 D15 -2.69513 0.00073 0.00000 0.00288 0.00297 -2.69216 D16 0.49074 -0.00084 0.00000 -0.02629 -0.02621 0.46453 D17 -2.22531 0.00016 0.00000 0.02207 0.02206 -2.20325 D18 2.00795 0.00012 0.00000 0.01354 0.01349 2.02144 D19 -0.11535 0.00022 0.00000 0.02258 0.02254 -0.09281 D20 2.21619 -0.00010 0.00000 0.00645 0.00659 2.22278 D21 -2.01663 -0.00002 0.00000 0.01105 0.01118 -2.00545 D22 0.11021 -0.00018 0.00000 0.00978 0.00989 0.12010 D23 0.04316 0.00033 0.00000 -0.04829 -0.04827 -0.00511 D24 -3.03185 -0.00132 0.00000 -0.09679 -0.09689 -3.12875 D25 -0.02978 -0.00044 0.00000 0.03799 0.03797 0.00819 D26 3.07683 0.00078 0.00000 0.06092 0.06099 3.13781 D27 0.53212 0.00028 0.00000 0.01785 0.01787 0.55000 D28 2.54689 0.00029 0.00000 0.01885 0.01888 2.56577 D29 -1.61759 0.00015 0.00000 0.00945 0.00949 -1.60810 D30 -0.83964 0.00064 0.00000 0.03851 0.03853 -0.80111 D31 1.17513 0.00064 0.00000 0.03952 0.03954 1.21466 D32 -2.98936 0.00050 0.00000 0.03011 0.03016 -2.95920 D33 2.71510 -0.00018 0.00000 0.01533 0.01532 2.73041 D34 -1.55332 -0.00017 0.00000 0.01633 0.01632 -1.53700 D35 0.56538 -0.00032 0.00000 0.00693 0.00694 0.57232 D36 -1.76307 -0.00014 0.00000 -0.01944 -0.01941 -1.78248 D37 1.20153 -0.00007 0.00000 -0.01385 -0.01387 1.18766 D38 0.01353 -0.00049 0.00000 -0.02718 -0.02719 -0.01366 D39 2.97813 -0.00042 0.00000 -0.02160 -0.02165 2.95648 D40 2.72762 0.00028 0.00000 -0.00385 -0.00383 2.72379 D41 -0.59098 0.00035 0.00000 0.00174 0.00172 -0.58926 D42 1.63178 -0.00028 0.00000 0.00684 0.00676 1.63854 D43 -2.53115 -0.00040 0.00000 -0.00210 -0.00216 -2.53330 D44 -0.51511 -0.00043 0.00000 -0.00207 -0.00212 -0.51724 D45 2.99417 -0.00045 0.00000 -0.00757 -0.00760 2.98657 D46 -1.16875 -0.00057 0.00000 -0.01651 -0.01652 -1.18528 D47 0.84728 -0.00059 0.00000 -0.01648 -0.01649 0.83079 D48 -0.56588 0.00026 0.00000 0.01030 0.01029 -0.55559 D49 1.55438 0.00015 0.00000 0.00136 0.00137 1.55576 D50 -2.71277 0.00012 0.00000 0.00139 0.00140 -2.71137 D51 -1.21050 0.00024 0.00000 0.00190 0.00198 -1.20852 D52 1.74651 0.00039 0.00000 0.01109 0.01113 1.75765 D53 -2.98325 0.00032 0.00000 0.01630 0.01636 -2.96689 D54 -0.02624 0.00046 0.00000 0.02549 0.02552 -0.00072 D55 0.59143 -0.00040 0.00000 -0.00153 -0.00152 0.58991 D56 -2.73474 -0.00025 0.00000 0.00767 0.00764 -2.72710 D57 0.00049 -0.00005 0.00000 -0.01210 -0.01209 -0.01160 D58 -2.10162 0.00008 0.00000 -0.00470 -0.00472 -2.10634 D59 2.15099 0.00013 0.00000 -0.00461 -0.00462 2.14637 D60 -2.15278 -0.00013 0.00000 -0.01945 -0.01944 -2.17223 D61 2.02829 0.00001 0.00000 -0.01206 -0.01206 2.01622 D62 -0.00228 0.00005 0.00000 -0.01197 -0.01197 -0.01425 D63 2.10062 -0.00016 0.00000 -0.02017 -0.02015 2.08047 D64 -0.00149 -0.00002 0.00000 -0.01278 -0.01277 -0.01427 D65 -2.03206 0.00002 0.00000 -0.01269 -0.01268 -2.04475 D66 0.00007 -0.00001 0.00000 -0.00474 -0.00472 -0.00465 D67 -2.95751 -0.00018 0.00000 -0.01411 -0.01405 -2.97156 D68 2.96517 0.00008 0.00000 0.00114 0.00111 2.96628 D69 0.00759 -0.00009 0.00000 -0.00823 -0.00822 -0.00063 D70 1.72707 0.00067 0.00000 0.01031 0.01025 1.73732 D71 -1.87621 0.00022 0.00000 0.00153 0.00159 -1.87461 D72 -1.72074 -0.00051 0.00000 -0.04662 -0.04651 -1.76725 D73 1.90314 -0.00033 0.00000 -0.03552 -0.03557 1.86757 D74 0.00554 0.00005 0.00000 -0.01752 -0.01751 -0.01197 D75 -2.00437 -0.00014 0.00000 0.04927 0.04931 -1.95507 D76 1.05277 0.00198 0.00000 0.11103 0.11105 1.16382 D77 -3.13216 -0.00014 0.00000 0.01537 0.01546 -3.11670 D78 1.09868 0.00002 0.00000 0.01803 0.01799 1.11667 D79 -1.01196 -0.00001 0.00000 0.01890 0.01892 -0.99304 D80 0.92478 0.00004 0.00000 0.01557 0.01557 0.94035 D81 -1.12757 0.00020 0.00000 0.01824 0.01810 -1.10947 D82 3.04498 0.00017 0.00000 0.01910 0.01903 3.06401 D83 -1.17767 0.00008 0.00000 0.00916 0.00924 -1.16843 D84 3.05317 0.00025 0.00000 0.01182 0.01177 3.06494 D85 0.94253 0.00021 0.00000 0.01269 0.01270 0.95523 D86 1.96828 0.00047 0.00000 -0.01652 -0.01652 1.95175 D87 -1.12904 -0.00110 0.00000 -0.04569 -0.04570 -1.17474 D88 3.12236 0.00023 0.00000 0.01436 0.01425 3.13662 D89 -1.11051 0.00011 0.00000 0.01229 0.01225 -1.09826 D90 1.00276 0.00018 0.00000 0.01160 0.01154 1.01430 D91 -0.93033 -0.00008 0.00000 0.01106 0.01111 -0.91922 D92 1.11998 -0.00020 0.00000 0.00899 0.00911 1.12909 D93 -3.04994 -0.00013 0.00000 0.00830 0.00840 -3.04153 D94 1.16413 0.00007 0.00000 0.02030 0.02027 1.18440 D95 -3.06875 -0.00006 0.00000 0.01823 0.01827 -3.05048 D96 -0.95547 0.00002 0.00000 0.01754 0.01756 -0.93791 D97 0.96527 0.00008 0.00000 0.00981 0.00980 0.97506 D98 2.98004 0.00009 0.00000 0.01082 0.01080 2.99084 D99 -1.18445 -0.00006 0.00000 0.00141 0.00142 -1.18303 D100 -1.81652 -0.00002 0.00000 -0.00852 -0.00859 -1.82511 D101 1.14808 0.00005 0.00000 -0.00293 -0.00305 1.14503 D102 1.19832 -0.00008 0.00000 0.00910 0.00910 1.20742 D103 -2.96460 -0.00020 0.00000 0.00016 0.00018 -2.96442 D104 -0.94857 -0.00022 0.00000 0.00019 0.00021 -0.94835 D105 -1.15914 0.00014 0.00000 0.00598 0.00605 -1.15309 D106 1.79787 0.00028 0.00000 0.01517 0.01521 1.81308 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.172388 0.001800 NO RMS Displacement 0.019943 0.001200 NO Predicted change in Energy=-8.327191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450924 -1.387508 0.193025 2 6 0 1.641702 -1.240160 -1.194224 3 1 0 0.888048 -2.181473 0.689281 4 1 0 1.267219 -1.907815 -1.974599 5 8 0 3.478857 -0.221691 -0.117045 6 6 0 2.612443 -0.743255 0.864830 7 6 0 2.926943 -0.509590 -1.380728 8 8 0 3.559575 -0.118101 -2.348324 9 8 0 2.943560 -0.563753 2.025872 10 6 0 -0.132843 -0.022222 0.786205 11 6 0 0.230119 0.232633 -1.890980 12 1 0 -0.135326 -0.238017 1.867145 13 1 0 -1.250526 -1.783766 0.255690 14 1 0 0.508249 0.231535 -2.957916 15 6 0 -1.185639 -0.698568 -0.023963 16 1 0 -2.174719 -0.238415 0.255727 17 6 0 -0.977229 -0.563095 -1.526612 18 1 0 -1.871221 -0.050634 -1.980365 19 1 0 -0.922983 -1.581296 -1.996426 20 6 0 0.466989 1.141292 0.312017 21 1 0 0.930157 1.858950 1.006096 22 6 0 0.651470 1.274162 -1.067305 23 1 0 1.260759 2.097756 -1.469465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408037 0.000000 3 H 1.092465 2.236438 0.000000 4 H 2.236752 1.093154 2.704610 0.000000 5 O 2.359615 2.360663 3.347118 3.344378 0.000000 6 C 1.488458 2.330012 2.252293 3.350848 1.409533 7 C 2.329392 1.490087 3.352196 2.249978 1.408683 8 O 3.537832 2.503837 4.541101 2.932174 2.235140 9 O 2.503171 3.538556 2.937452 4.540968 2.235094 10 C 2.173519 2.924804 2.390392 3.624592 3.728273 11 C 2.908316 2.155726 3.594234 2.379934 3.729283 12 H 2.576858 3.678872 2.492324 4.417505 4.123056 13 H 2.731077 3.280661 2.218033 3.365800 4.994604 14 H 3.665838 2.561486 4.389635 2.473816 4.135271 15 C 2.733714 3.107521 2.647244 3.359132 4.689733 16 H 3.803897 4.203679 3.652941 4.428112 5.665876 17 C 3.087513 2.725380 3.317919 2.654526 4.686164 18 H 4.188974 3.791255 4.391019 3.646774 5.667852 19 H 3.235226 2.708784 3.294399 2.214514 4.975620 20 C 2.716085 3.052872 3.370517 3.894359 3.333641 21 H 3.387001 3.866806 4.053044 4.815254 3.476548 22 C 3.051564 2.705269 3.883680 3.365606 3.336867 23 H 3.866148 3.370839 4.807379 4.037301 3.482647 6 7 8 9 10 6 C 0.000000 7 C 2.279482 0.000000 8 O 3.407673 1.220545 0.000000 9 O 1.220606 3.407071 4.439783 0.000000 10 C 2.839483 3.780927 4.844420 3.360697 0.000000 11 C 3.771248 2.843257 3.378972 4.831017 2.713671 12 H 2.968187 4.472127 5.606857 3.100135 1.102273 13 H 4.046757 4.663972 5.717726 4.712997 2.152603 14 H 4.471155 2.981085 3.131203 5.603692 3.807076 15 C 3.900946 4.334726 5.315698 4.611972 1.490703 16 H 4.852091 5.364557 6.299022 5.425499 2.120708 17 C 4.317082 3.907263 4.632043 5.290816 2.520844 18 H 5.355193 4.857219 5.443665 6.284532 3.267518 19 H 4.624752 4.043460 4.728435 5.671369 3.286041 20 C 2.908624 3.412063 4.269376 3.460908 1.392271 21 H 3.101857 3.910763 4.698372 3.311077 2.171896 22 C 3.412994 2.908226 3.469362 4.266070 2.394004 23 H 3.917567 3.095529 3.311641 4.704555 3.394772 11 12 13 14 15 11 C 0.000000 12 H 3.805071 0.000000 13 H 3.296417 2.495957 0.000000 14 H 1.102592 4.890386 4.181147 0.000000 15 C 2.521360 2.211687 1.122529 3.513179 0.000000 16 H 3.257834 2.599191 1.800623 4.212680 1.126164 17 C 1.491186 3.511704 2.177459 2.210591 1.523069 18 H 2.122230 4.225136 2.896368 2.587876 2.171945 19 H 2.151999 4.165571 2.284798 2.501848 2.176879 20 C 2.394779 2.164185 3.392491 3.394381 2.495826 21 H 3.395292 2.504782 4.311366 4.305795 3.475416 22 C 1.393111 3.393631 3.836512 2.163791 2.890535 23 H 2.172229 4.305561 4.934463 2.502905 3.986699 16 17 18 19 20 16 H 0.000000 17 C 2.171666 0.000000 18 H 2.264394 1.125935 0.000000 19 H 2.905574 1.122675 1.800650 0.000000 20 C 2.980835 2.893313 3.484670 3.830590 0.000000 21 H 3.821289 3.989866 4.518094 4.927936 1.100592 22 C 3.467801 2.497827 2.992111 3.390546 1.397933 23 H 4.498499 3.477353 3.832218 4.310665 2.172228 21 22 23 21 H 0.000000 22 C 2.172242 0.000000 23 H 2.508929 1.100578 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 -0.274903 0.697454 -1.029548 2 6 0 -0.284827 -0.710520 -1.020721 3 1 0 0.168550 1.337836 -1.795538 4 1 0 0.136162 -1.366567 -1.787112 5 8 0 -2.166793 0.016238 0.205151 6 6 0 -1.463604 1.147798 -0.255153 7 6 0 -1.485627 -1.131557 -0.245370 8 8 0 -1.967809 -2.206196 0.074599 9 8 0 -1.920914 2.233328 0.064801 10 6 0 1.313070 1.350779 0.303004 11 6 0 1.297090 -1.362816 0.290463 12 1 0 1.169258 2.439120 0.203820 13 1 0 2.365914 1.144745 -1.563214 14 1 0 1.151629 -2.451217 0.190798 15 6 0 2.408812 0.753135 -0.512085 16 1 0 3.385152 1.110402 -0.079227 17 6 0 2.394691 -0.769802 -0.526387 18 1 0 3.369781 -1.153663 -0.114587 19 1 0 2.329674 -1.139667 -1.584391 20 6 0 0.855216 0.690888 1.440251 21 1 0 0.360290 1.245464 2.251914 22 6 0 0.849585 -0.707025 1.435206 23 1 0 0.350700 -1.263432 2.243165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571458 0.8561832 0.6499438 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 422.3541997089 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= 12.624805 Diff= 0.829D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.398018 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.298390 Diff=-0.900D+00 RMSDP= 0.247D-02. It= 4 PL= 0.470D-02 DiagD=F ESCF= -1.441405 Diff=-0.143D+00 RMSDP= 0.301D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -1.400408 Diff= 0.410D-01 RMSDP= 0.133D-03. It= 6 PL= 0.101D-02 DiagD=F ESCF= -1.400842 Diff=-0.435D-03 RMSDP= 0.142D-03. It= 7 PL= 0.170D-03 DiagD=F ESCF= -1.401151 Diff=-0.309D-03 RMSDP= 0.166D-04. It= 8 PL= 0.102D-03 DiagD=F ESCF= -1.401004 Diff= 0.147D-03 RMSDP= 0.115D-04. It= 9 PL= 0.678D-04 DiagD=F ESCF= -1.401006 Diff=-0.235D-05 RMSDP= 0.221D-04. It= 10 PL= 0.903D-05 DiagD=F ESCF= -1.401012 Diff=-0.535D-05 RMSDP= 0.229D-05. It= 11 PL= 0.584D-05 DiagD=F ESCF= -1.401009 Diff= 0.303D-05 RMSDP= 0.169D-05. It= 12 PL= 0.372D-05 DiagD=F ESCF= -1.401009 Diff=-0.463D-07 RMSDP= 0.337D-05. It= 13 PL= 0.755D-06 DiagD=F ESCF= -1.401009 Diff=-0.117D-06 RMSDP= 0.412D-06. It= 14 PL= 0.733D-06 DiagD=F ESCF= -1.401009 Diff= 0.627D-07 RMSDP= 0.309D-06. 3-point extrapolation. It= 15 PL= 0.516D-06 DiagD=F ESCF= -1.401009 Diff=-0.144D-08 RMSDP= 0.708D-06. It= 16 PL= 0.193D-05 DiagD=F ESCF= -1.401009 Diff=-0.959D-09 RMSDP= 0.368D-06. It= 17 PL= 0.599D-06 DiagD=F ESCF= -1.401009 Diff= 0.174D-08 RMSDP= 0.277D-06. It= 18 PL= 0.448D-06 DiagD=F ESCF= -1.401009 Diff=-0.117D-08 RMSDP= 0.805D-06. It= 19 PL= 0.110D-06 DiagD=F ESCF= -1.401009 Diff=-0.590D-08 RMSDP= 0.186D-07. Energy= -0.051487134261 NIter= 20. Dipole moment= 2.294902 -0.024419 -0.771407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072584 -0.000378346 -0.000493885 2 6 0.000828216 -0.001295183 0.000610513 3 1 0.000495847 -0.000493395 -0.000060287 4 1 0.000304257 -0.000525359 0.000281732 5 8 0.000395313 -0.000893418 0.000007041 6 6 -0.001287709 0.002288474 -0.000034113 7 6 -0.001324064 0.002046704 0.000087459 8 8 0.000434009 -0.000881881 0.000183115 9 8 0.000647798 -0.001109476 -0.000213757 10 6 -0.001101547 0.001283491 0.000050282 11 6 -0.001350526 0.002041580 -0.000487396 12 1 0.000322143 -0.000396854 -0.000069347 13 1 -0.000024960 0.000060056 0.000085360 14 1 0.000324487 -0.000418936 0.000105547 15 6 0.000365719 -0.000148529 -0.000091962 16 1 0.000099554 0.000069208 -0.000122828 17 6 0.000407555 -0.000264705 0.000207297 18 1 0.000061189 0.000112977 0.000211672 19 1 -0.000098675 0.000105072 -0.000138994 20 6 0.000288111 -0.000580938 -0.000064083 21 1 -0.000022746 0.000028220 -0.000000505 22 6 0.000304147 -0.000754027 -0.000033752 23 1 -0.000140702 0.000105268 -0.000019110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288474 RMS 0.000680179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685955 RMS 0.000173194 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 Eigenvalues --- -0.07932 0.00078 0.00750 0.01044 0.01151 Eigenvalues --- 0.01495 0.02014 0.02128 0.02274 0.02680 Eigenvalues --- 0.02714 0.03056 0.03313 0.03683 0.03984 Eigenvalues --- 0.04744 0.05083 0.05157 0.05381 0.05595 Eigenvalues --- 0.06309 0.06573 0.06871 0.07841 0.08338 Eigenvalues --- 0.08437 0.08503 0.08550 0.08943 0.10259 Eigenvalues --- 0.11477 0.12090 0.12806 0.14092 0.15618 Eigenvalues --- 0.15810 0.19067 0.20940 0.24988 0.25003 Eigenvalues --- 0.27639 0.30386 0.31168 0.31597 0.32206 Eigenvalues --- 0.32462 0.32719 0.32729 0.33164 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34288 0.34311 Eigenvalues --- 0.34808 0.35448 0.36652 0.42945 0.47405 Eigenvalues --- 0.55171 0.87392 0.954711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12690 0.00098 0.00504 -0.00071 0.01205 R6 R7 R8 R9 R10 1 0.22729 0.21547 -0.00044 -0.00638 0.01000 R11 R12 R13 R14 R15 1 0.01036 -0.00565 -0.05648 -0.16216 -0.00744 R16 R17 R18 R19 R20 1 -0.05575 -0.15716 -0.00598 -0.00201 -0.02233 R21 R22 R23 R24 R25 1 -0.00234 -0.00516 0.00197 0.06967 0.00119 R26 R27 A1 A2 A3 1 0.45863 0.42721 0.05598 0.01549 0.00586 A4 A5 A6 A7 A8 1 0.05167 0.01691 0.00730 0.12430 0.11423 A9 A10 A11 A12 A13 1 -0.01861 -0.00549 0.02676 -0.02109 -0.00779 A14 A15 A16 A17 A18 1 0.02447 -0.01627 -0.03424 -0.00607 -0.07240 A19 A20 A21 A22 A23 1 -0.00032 0.02277 0.02224 -0.03511 -0.00648 A24 A25 A26 A27 A28 1 -0.06195 -0.00012 0.02199 0.02017 0.00108 A29 A30 A31 A32 A33 1 -0.01057 0.01423 -0.00409 0.00210 -0.00427 A34 A35 A36 A37 A38 1 0.00883 -0.00606 0.00107 -0.00688 0.00648 A39 A40 A41 A42 A43 1 -0.00470 0.00624 0.01525 -0.02332 0.01645 A44 A45 A46 A47 A48 1 0.00552 -0.02452 -0.01969 -0.09659 -0.04278 A49 A50 A51 A52 A53 1 -0.01823 -0.08759 -0.04407 -0.04050 -0.02983 A54 A55 A56 A57 D1 1 -0.04351 -0.04545 -0.02472 -0.03439 -0.00629 D2 D3 D4 D5 D6 1 -0.16349 0.16183 0.00463 0.08662 -0.10718 D7 D8 D9 D10 D11 1 -0.04632 -0.03597 0.12646 0.13680 -0.07860 D12 D13 D14 D15 D16 1 0.10230 0.03850 0.00302 -0.12218 -0.15766 D17 D18 D19 D20 D21 1 -0.02063 -0.02926 -0.03411 0.00916 0.01795 D22 D23 D24 D25 D26 1 0.02094 0.07044 0.06160 -0.06772 -0.03922 D27 D28 D29 D30 D31 1 0.00447 -0.00570 -0.00951 0.04673 0.03656 D32 D33 D34 D35 D36 1 0.03276 -0.07919 -0.08935 -0.09316 0.06826 D37 D38 D39 D40 D41 1 0.05390 -0.01381 -0.02817 0.11156 0.09720 D42 D43 D44 D45 D46 1 0.01438 0.00705 -0.00134 -0.02897 -0.03630 D47 D48 D49 D50 D51 1 -0.04469 0.08643 0.07910 0.07071 -0.04926 D52 D53 D54 D55 D56 1 -0.06812 0.02645 0.00759 -0.08812 -0.10697 D57 D58 D59 D60 D61 1 0.00332 0.01009 0.01604 -0.01003 -0.00326 D62 D63 D64 D65 D66 1 0.00268 -0.00384 0.00294 0.00888 -0.00459 D67 D68 D69 D70 D71 1 0.01107 -0.01589 -0.00023 -0.11329 0.05483 D72 D73 D74 D75 D76 1 0.11191 -0.04529 0.00492 -0.01245 -0.00211 D77 D78 D79 D80 D81 1 -0.01482 -0.00142 -0.01131 -0.03537 -0.02198 D82 D83 D84 D85 D86 1 -0.03187 -0.02162 -0.00823 -0.01811 0.00614 D87 D88 D89 D90 D91 1 -0.02935 0.00558 -0.00773 0.00204 0.02475 D92 D93 D94 D95 D96 1 0.01144 0.02121 0.01147 -0.00185 0.00793 D97 D98 D99 D100 D101 1 -0.01466 -0.02483 -0.02864 0.05515 0.04079 D102 D103 D104 D105 D106 1 0.03525 0.02793 0.01954 -0.04273 -0.06158 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07427 -0.12690 0.00080 -0.07932 2 R2 0.01807 0.00098 -0.00049 0.00078 3 R3 0.00635 0.00504 -0.00020 0.00750 4 R4 0.01428 -0.00071 0.00123 0.01044 5 R5 0.00584 0.01205 -0.00019 0.01151 6 R6 0.14764 0.22729 -0.00003 0.01495 7 R7 0.14642 0.21547 0.00002 0.02014 8 R8 -0.02857 -0.00044 0.00003 0.02128 9 R9 -0.02905 -0.00638 0.00001 0.02274 10 R10 -0.00846 0.01000 0.00081 0.02680 11 R11 -0.00845 0.01036 -0.00097 0.02714 12 R12 0.00714 -0.00565 -0.00031 0.03056 13 R13 0.04021 -0.05648 -0.00026 0.03313 14 R14 0.04382 -0.16216 0.00002 0.03683 15 R15 0.00713 -0.00744 0.00000 0.03984 16 R16 0.03880 -0.05575 0.00002 0.04744 17 R17 0.04227 -0.15716 -0.00006 0.05083 18 R18 0.00993 -0.00598 -0.00009 0.05157 19 R19 0.00919 -0.00201 0.00001 0.05381 20 R20 0.02813 -0.02233 0.00001 0.05595 21 R21 0.00925 -0.00234 -0.00008 0.06309 22 R22 0.00991 -0.00516 0.00004 0.06573 23 R23 -0.00272 0.00197 0.00021 0.06871 24 R24 -0.02670 0.06967 -0.00002 0.07841 25 R25 -0.00268 0.00119 0.00002 0.08338 26 R26 -0.21268 0.45863 0.00003 0.08437 27 R27 -0.18866 0.42721 0.00002 0.08503 28 A1 -0.05583 0.05598 0.00000 0.08550 29 A2 -0.02040 0.01549 0.00018 0.08943 30 A3 -0.01169 0.00586 0.00019 0.10259 31 A4 -0.06555 0.05167 -0.00034 0.11477 32 A5 -0.01892 0.01691 -0.00012 0.12090 33 A6 -0.00725 0.00730 0.00027 0.12806 34 A7 -0.16717 0.12430 -0.00016 0.14092 35 A8 -0.15467 0.11423 0.00006 0.15618 36 A9 0.01190 -0.01861 0.00001 0.15810 37 A10 0.01399 -0.00549 -0.00009 0.19067 38 A11 0.01063 0.02676 -0.00018 0.20940 39 A12 -0.02447 -0.02109 -0.00009 0.24988 40 A13 0.01347 -0.00779 -0.00009 0.25003 41 A14 0.01076 0.02447 -0.00012 0.27639 42 A15 -0.02410 -0.01627 -0.00006 0.30386 43 A16 0.01252 -0.03424 -0.00002 0.31168 44 A17 0.04531 -0.00607 0.00001 0.31597 45 A18 0.10290 -0.07240 0.00001 0.32206 46 A19 -0.01166 -0.00032 -0.00006 0.32462 47 A20 -0.00868 0.02277 0.00002 0.32719 48 A21 -0.04533 0.02224 0.00001 0.32729 49 A22 0.03561 -0.03511 -0.00005 0.33164 50 A23 0.03228 -0.00648 0.00001 0.34048 51 A24 0.09251 -0.06195 0.00001 0.34057 52 A25 -0.01206 -0.00012 0.00001 0.34285 53 A26 -0.01238 0.02199 -0.00003 0.34285 54 A27 -0.04262 0.02017 -0.00005 0.34288 55 A28 0.00352 0.00108 0.00001 0.34311 56 A29 0.00630 -0.01057 -0.00007 0.34808 57 A30 -0.02358 0.01423 -0.00014 0.35448 58 A31 -0.00092 -0.00409 0.00009 0.36652 59 A32 0.00824 0.00210 -0.00033 0.42945 60 A33 0.00782 -0.00427 0.00064 0.47405 61 A34 -0.02484 0.00883 -0.00052 0.55171 62 A35 0.00626 -0.00606 0.00001 0.87392 63 A36 0.00437 0.00107 -0.00043 0.95471 64 A37 0.00812 -0.00688 0.000001000.00000 65 A38 0.00869 0.00648 0.000001000.00000 66 A39 -0.00119 -0.00470 0.000001000.00000 67 A40 -0.00293 0.00624 0.000001000.00000 68 A41 -0.01636 0.01525 0.000001000.00000 69 A42 0.02211 -0.02332 0.000001000.00000 70 A43 -0.01785 0.01645 0.000001000.00000 71 A44 -0.00199 0.00552 0.000001000.00000 72 A45 0.02282 -0.02452 0.000001000.00000 73 A46 -0.01309 -0.01969 0.000001000.00000 74 A47 0.17559 -0.09659 0.000001000.00000 75 A48 0.00961 -0.04278 0.000001000.00000 76 A49 0.00841 -0.01823 0.000001000.00000 77 A50 0.16471 -0.08759 0.000001000.00000 78 A51 -0.00081 -0.04407 0.000001000.00000 79 A52 0.00639 -0.04050 0.000001000.00000 80 A53 0.04807 -0.02983 0.000001000.00000 81 A54 0.11035 -0.04351 0.000001000.00000 82 A55 0.02440 -0.04545 0.000001000.00000 83 A56 0.03937 -0.02472 0.000001000.00000 84 A57 0.10060 -0.03439 0.000001000.00000 85 D1 0.00325 -0.00629 0.000001000.00000 86 D2 0.19255 -0.16349 0.000001000.00000 87 D3 -0.18988 0.16183 0.000001000.00000 88 D4 -0.00058 0.00463 0.000001000.00000 89 D5 -0.10605 0.08662 0.000001000.00000 90 D6 0.11533 -0.10718 0.000001000.00000 91 D7 -0.00239 -0.04632 0.000001000.00000 92 D8 0.00646 -0.03597 0.000001000.00000 93 D9 -0.19655 0.12646 0.000001000.00000 94 D10 -0.18769 0.13680 0.000001000.00000 95 D11 0.12245 -0.07860 0.000001000.00000 96 D12 -0.09568 0.10230 0.000001000.00000 97 D13 0.00327 0.03850 0.000001000.00000 98 D14 -0.00712 0.00302 0.000001000.00000 99 D15 0.19842 -0.12218 0.000001000.00000 100 D16 0.18803 -0.15766 0.000001000.00000 101 D17 0.00075 -0.02063 0.000001000.00000 102 D18 0.02577 -0.02926 0.000001000.00000 103 D19 0.02372 -0.03411 0.000001000.00000 104 D20 -0.00718 0.00916 0.000001000.00000 105 D21 -0.03455 0.01795 0.000001000.00000 106 D22 -0.03814 0.02094 0.000001000.00000 107 D23 0.00439 0.07044 0.000001000.00000 108 D24 -0.00301 0.06160 0.000001000.00000 109 D25 -0.00462 -0.06772 0.000001000.00000 110 D26 0.00388 -0.03922 0.000001000.00000 111 D27 0.01129 0.00447 0.000001000.00000 112 D28 0.01554 -0.00570 0.000001000.00000 113 D29 0.01498 -0.00951 0.000001000.00000 114 D30 -0.03010 0.04673 0.000001000.00000 115 D31 -0.02585 0.03656 0.000001000.00000 116 D32 -0.02641 0.03276 0.000001000.00000 117 D33 0.14922 -0.07919 0.000001000.00000 118 D34 0.15347 -0.08935 0.000001000.00000 119 D35 0.15291 -0.09316 0.000001000.00000 120 D36 -0.08222 0.06826 0.000001000.00000 121 D37 -0.06153 0.05390 0.000001000.00000 122 D38 0.00263 -0.01381 0.000001000.00000 123 D39 0.02332 -0.02817 0.000001000.00000 124 D40 -0.18432 0.11156 0.000001000.00000 125 D41 -0.16362 0.09720 0.000001000.00000 126 D42 -0.03691 0.01438 0.000001000.00000 127 D43 -0.03797 0.00705 0.000001000.00000 128 D44 -0.03362 -0.00134 0.000001000.00000 129 D45 0.02352 -0.02897 0.000001000.00000 130 D46 0.02246 -0.03630 0.000001000.00000 131 D47 0.02682 -0.04469 0.000001000.00000 132 D48 -0.15526 0.08643 0.000001000.00000 133 D49 -0.15632 0.07910 0.000001000.00000 134 D50 -0.15197 0.07071 0.000001000.00000 135 D51 0.08438 -0.04926 0.000001000.00000 136 D52 0.10580 -0.06812 0.000001000.00000 137 D53 -0.02144 0.02645 0.000001000.00000 138 D54 -0.00002 0.00759 0.000001000.00000 139 D55 0.16417 -0.08812 0.000001000.00000 140 D56 0.18559 -0.10697 0.000001000.00000 141 D57 0.00109 0.00332 0.000001000.00000 142 D58 0.00367 0.01009 0.000001000.00000 143 D59 -0.00450 0.01604 0.000001000.00000 144 D60 0.00728 -0.01003 0.000001000.00000 145 D61 0.00986 -0.00326 0.000001000.00000 146 D62 0.00170 0.00268 0.000001000.00000 147 D63 -0.00078 -0.00384 0.000001000.00000 148 D64 0.00179 0.00294 0.000001000.00000 149 D65 -0.00637 0.00888 0.000001000.00000 150 D66 0.00101 -0.00459 0.000001000.00000 151 D67 -0.01776 0.01107 0.000001000.00000 152 D68 0.01908 -0.01589 0.000001000.00000 153 D69 0.00031 -0.00023 0.000001000.00000 154 D70 0.19804 -0.11329 0.000001000.00000 155 D71 0.00491 0.05483 0.000001000.00000 156 D72 -0.19311 0.11191 0.000001000.00000 157 D73 -0.00381 -0.04529 0.000001000.00000 158 D74 0.00168 0.00492 0.000001000.00000 159 D75 0.01445 -0.01245 0.000001000.00000 160 D76 0.02331 -0.00211 0.000001000.00000 161 D77 0.00675 -0.01482 0.000001000.00000 162 D78 0.00757 -0.00142 0.000001000.00000 163 D79 0.02650 -0.01131 0.000001000.00000 164 D80 0.00440 -0.03537 0.000001000.00000 165 D81 0.00522 -0.02198 0.000001000.00000 166 D82 0.02415 -0.03187 0.000001000.00000 167 D83 -0.01577 -0.02162 0.000001000.00000 168 D84 -0.01495 -0.00823 0.000001000.00000 169 D85 0.00398 -0.01811 0.000001000.00000 170 D86 0.00586 0.00614 0.000001000.00000 171 D87 -0.00453 -0.02935 0.000001000.00000 172 D88 -0.01138 0.00558 0.000001000.00000 173 D89 -0.01113 -0.00773 0.000001000.00000 174 D90 -0.02939 0.00204 0.000001000.00000 175 D91 -0.01878 0.02475 0.000001000.00000 176 D92 -0.01853 0.01144 0.000001000.00000 177 D93 -0.03679 0.02121 0.000001000.00000 178 D94 0.00697 0.01147 0.000001000.00000 179 D95 0.00722 -0.00185 0.000001000.00000 180 D96 -0.01104 0.00793 0.000001000.00000 181 D97 0.00000 -0.01466 0.000001000.00000 182 D98 0.00425 -0.02483 0.000001000.00000 183 D99 0.00369 -0.02864 0.000001000.00000 184 D100 -0.07122 0.05515 0.000001000.00000 185 D101 -0.05053 0.04079 0.000001000.00000 186 D102 -0.02218 0.03525 0.000001000.00000 187 D103 -0.02324 0.02793 0.000001000.00000 188 D104 -0.01888 0.01954 0.000001000.00000 189 D105 0.06645 -0.04273 0.000001000.00000 190 D106 0.08787 -0.06158 0.000001000.00000 RFO step: Lambda0=8.107940518D-06 Lambda=-4.15639733D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.02132736 RMS(Int)= 0.00035270 Iteration 2 RMS(Cart)= 0.00038334 RMS(Int)= 0.00013196 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 -0.00063 0.00000 0.00067 0.00072 2.66152 R2 2.06446 -0.00002 0.00000 0.00227 0.00266 2.06712 R3 2.81278 -0.00009 0.00000 0.00225 0.00222 2.81500 R4 2.06576 -0.00007 0.00000 0.00047 0.00056 2.06632 R5 2.81586 -0.00019 0.00000 -0.00111 -0.00110 2.81476 R6 4.51719 0.00034 0.00000 0.06534 0.06514 4.58232 R7 4.49742 0.00054 0.00000 0.07423 0.07416 4.57159 R8 2.66363 -0.00024 0.00000 -0.00273 -0.00273 2.66090 R9 2.66203 -0.00018 0.00000 -0.00138 -0.00136 2.66067 R10 2.30661 -0.00019 0.00000 -0.00009 -0.00009 2.30652 R11 2.30649 -0.00020 0.00000 -0.00013 -0.00013 2.30637 R12 2.08299 0.00001 0.00000 0.00000 0.00000 2.08299 R13 2.81702 -0.00032 0.00000 -0.00113 -0.00112 2.81590 R14 2.63101 -0.00031 0.00000 0.00211 0.00207 2.63308 R15 2.08360 -0.00002 0.00000 -0.00060 -0.00060 2.08299 R16 2.81793 -0.00026 0.00000 -0.00301 -0.00298 2.81495 R17 2.63260 -0.00048 0.00000 0.00098 0.00092 2.63352 R18 2.12127 -0.00004 0.00000 -0.00025 -0.00025 2.12102 R19 2.12814 -0.00009 0.00000 -0.00074 -0.00074 2.12740 R20 2.87818 -0.00017 0.00000 -0.00093 -0.00089 2.87729 R21 2.12771 -0.00008 0.00000 -0.00039 -0.00039 2.12732 R22 2.12155 -0.00004 0.00000 -0.00042 -0.00042 2.12113 R23 2.07982 0.00001 0.00000 0.00018 0.00018 2.08000 R24 2.64171 0.00001 0.00000 -0.00306 -0.00317 2.63854 R25 2.07979 0.00001 0.00000 0.00017 0.00017 2.07996 R26 4.10736 0.00005 0.00000 -0.01998 -0.02005 4.08730 R27 4.07373 0.00037 0.00000 0.01341 0.01357 4.08730 A1 2.20609 -0.00009 0.00000 -0.00553 -0.00609 2.20000 A2 1.86884 0.00002 0.00000 -0.00274 -0.00291 1.86593 A3 2.10785 -0.00001 0.00000 -0.00837 -0.00838 2.09947 A4 2.20558 -0.00010 0.00000 -0.00220 -0.00245 2.20313 A5 1.86658 0.00004 0.00000 0.00069 0.00054 1.86711 A6 2.10084 0.00006 0.00000 -0.00418 -0.00387 2.09697 A7 1.13953 -0.00012 0.00000 -0.03792 -0.03784 1.10169 A8 1.13172 -0.00005 0.00000 -0.02546 -0.02540 1.10632 A9 1.88435 -0.00012 0.00000 -0.00068 -0.00106 1.88329 A10 1.90226 0.00002 0.00000 0.00199 0.00134 1.90359 A11 2.35274 0.00010 0.00000 0.00076 0.00056 2.35330 A12 2.02800 -0.00010 0.00000 -0.00185 -0.00205 2.02595 A13 1.90271 0.00004 0.00000 0.00105 0.00068 1.90340 A14 2.35117 0.00008 0.00000 0.00197 0.00196 2.35314 A15 2.02921 -0.00011 0.00000 -0.00266 -0.00267 2.02655 A16 1.43426 -0.00009 0.00000 -0.01640 -0.01613 1.41813 A17 1.44017 0.00006 0.00000 0.01769 0.01768 1.45785 A18 2.16166 -0.00019 0.00000 -0.00205 -0.00242 2.15924 A19 2.02923 0.00002 0.00000 -0.00044 -0.00035 2.02888 A20 2.09275 0.00009 0.00000 0.00164 0.00155 2.09429 A21 2.09247 -0.00001 0.00000 -0.00096 -0.00093 2.09154 A22 1.42547 0.00000 0.00000 -0.00385 -0.00381 1.42166 A23 1.45200 -0.00002 0.00000 -0.00691 -0.00686 1.44514 A24 2.16684 -0.00025 0.00000 -0.00049 -0.00059 2.16624 A25 2.02656 0.00002 0.00000 0.00459 0.00455 2.03112 A26 2.09045 0.00007 0.00000 0.00376 0.00373 2.09418 A27 2.09366 0.00003 0.00000 -0.00307 -0.00308 2.09058 A28 1.92202 -0.00004 0.00000 -0.00091 -0.00085 1.92117 A29 1.87539 0.00000 0.00000 -0.00078 -0.00075 1.87465 A30 1.98144 0.00002 0.00000 0.00139 0.00125 1.98269 A31 1.85706 0.00002 0.00000 0.00125 0.00122 1.85829 A32 1.91738 0.00004 0.00000 0.00135 0.00135 1.91873 A33 1.90589 -0.00005 0.00000 -0.00238 -0.00229 1.90361 A34 1.98158 0.00005 0.00000 -0.00146 -0.00158 1.97999 A35 1.87708 -0.00004 0.00000 0.00022 0.00027 1.87735 A36 1.92047 0.00000 0.00000 -0.00013 -0.00010 1.92037 A37 1.90650 -0.00003 0.00000 -0.00191 -0.00185 1.90465 A38 1.91645 0.00000 0.00000 0.00222 0.00223 1.91868 A39 1.85720 0.00002 0.00000 0.00116 0.00114 1.85834 A40 2.10767 -0.00002 0.00000 -0.00109 -0.00107 2.10660 A41 2.06274 0.00005 0.00000 -0.00124 -0.00127 2.06146 A42 2.09987 -0.00003 0.00000 0.00196 0.00196 2.10182 A43 2.06281 0.00001 0.00000 0.00061 0.00056 2.06338 A44 2.10699 0.00002 0.00000 -0.00090 -0.00088 2.10610 A45 2.09986 -0.00002 0.00000 0.00119 0.00120 2.10106 A46 1.87746 0.00005 0.00000 0.00088 0.00064 1.87810 A47 1.52789 0.00017 0.00000 0.04381 0.04401 1.57190 A48 1.74523 -0.00008 0.00000 -0.01493 -0.01482 1.73041 A49 1.87676 0.00003 0.00000 -0.00103 -0.00122 1.87555 A50 1.53301 0.00013 0.00000 0.03323 0.03327 1.56628 A51 1.76132 -0.00017 0.00000 -0.02579 -0.02570 1.73561 A52 1.71762 -0.00012 0.00000 -0.00761 -0.00773 1.70989 A53 1.65218 0.00003 0.00000 0.00152 0.00139 1.65357 A54 1.68913 -0.00015 0.00000 0.00524 0.00544 1.69457 A55 1.71823 -0.00006 0.00000 -0.01553 -0.01545 1.70278 A56 1.65753 -0.00005 0.00000 -0.00432 -0.00450 1.65303 A57 1.69273 -0.00017 0.00000 0.00624 0.00635 1.69908 D1 -0.01795 0.00010 0.00000 0.04283 0.04280 0.02484 D2 -2.66632 0.00008 0.00000 0.05569 0.05559 -2.61073 D3 2.65329 -0.00007 0.00000 0.00431 0.00438 2.65767 D4 0.00493 -0.00008 0.00000 0.01718 0.01717 0.02210 D5 -1.92170 -0.00017 0.00000 -0.03358 -0.03343 -1.95513 D6 1.74834 0.00001 0.00000 0.00823 0.00824 1.75658 D7 -0.00009 -0.00017 0.00000 -0.04627 -0.04628 -0.04637 D8 3.11880 0.00069 0.00000 0.00687 0.00685 3.12565 D9 2.70305 -0.00034 0.00000 -0.08137 -0.08142 2.62163 D10 -0.46124 0.00051 0.00000 -0.02823 -0.02829 -0.48954 D11 1.92465 0.00011 0.00000 0.02381 0.02373 1.94837 D12 -1.76959 0.00011 0.00000 0.01068 0.01057 -1.75902 D13 -0.00826 0.00030 0.00000 0.01724 0.01720 0.00895 D14 -3.13475 -0.00048 0.00000 -0.01468 -0.01472 3.13372 D15 -2.69216 0.00034 0.00000 0.02863 0.02869 -2.66348 D16 0.46453 -0.00044 0.00000 -0.00330 -0.00323 0.46130 D17 -2.20325 0.00003 0.00000 -0.03007 -0.03039 -2.23364 D18 2.02144 0.00000 0.00000 -0.02927 -0.02945 1.99199 D19 -0.09281 0.00003 0.00000 -0.04003 -0.04020 -0.13301 D20 2.22278 -0.00002 0.00000 -0.01984 -0.01974 2.20304 D21 -2.00545 0.00000 0.00000 -0.01271 -0.01260 -2.01805 D22 0.12010 -0.00005 0.00000 -0.02165 -0.02153 0.09857 D23 -0.00511 0.00036 0.00000 0.05700 0.05701 0.05190 D24 -3.12875 -0.00032 0.00000 0.01495 0.01504 -3.11371 D25 0.00819 -0.00041 0.00000 -0.04627 -0.04624 -0.03806 D26 3.13781 0.00021 0.00000 -0.02094 -0.02099 3.11682 D27 0.55000 0.00008 0.00000 -0.01769 -0.01740 0.53259 D28 2.56577 0.00009 0.00000 -0.01711 -0.01681 2.54896 D29 -1.60810 0.00005 0.00000 -0.01978 -0.01943 -1.62753 D30 -0.80111 0.00016 0.00000 -0.00853 -0.00854 -0.80965 D31 1.21466 0.00017 0.00000 -0.00796 -0.00795 1.20672 D32 -2.95920 0.00013 0.00000 -0.01062 -0.01056 -2.96977 D33 2.73041 -0.00011 0.00000 -0.00956 -0.00961 2.72080 D34 -1.53700 -0.00010 0.00000 -0.00899 -0.00902 -1.54602 D35 0.57232 -0.00014 0.00000 -0.01165 -0.01163 0.56069 D36 -1.78248 0.00002 0.00000 0.01835 0.01818 -1.76430 D37 1.18766 0.00007 0.00000 0.01609 0.01583 1.20349 D38 -0.01366 -0.00017 0.00000 -0.00484 -0.00488 -0.01854 D39 2.95648 -0.00012 0.00000 -0.00710 -0.00722 2.94926 D40 2.72379 0.00009 0.00000 -0.00427 -0.00422 2.71957 D41 -0.58926 0.00014 0.00000 -0.00653 -0.00656 -0.59582 D42 1.63854 -0.00015 0.00000 -0.02622 -0.02630 1.61224 D43 -2.53330 -0.00019 0.00000 -0.02940 -0.02944 -2.56274 D44 -0.51724 -0.00019 0.00000 -0.02797 -0.02800 -0.54523 D45 2.98657 -0.00017 0.00000 -0.03534 -0.03540 2.95116 D46 -1.18528 -0.00020 0.00000 -0.03852 -0.03854 -1.22382 D47 0.83079 -0.00020 0.00000 -0.03709 -0.03710 0.79369 D48 -0.55559 0.00015 0.00000 -0.02051 -0.02055 -0.57614 D49 1.55576 0.00011 0.00000 -0.02369 -0.02370 1.53206 D50 -2.71137 0.00011 0.00000 -0.02226 -0.02225 -2.73362 D51 -1.20852 0.00002 0.00000 0.01542 0.01544 -1.19309 D52 1.75765 0.00009 0.00000 0.02137 0.02132 1.77896 D53 -2.96689 0.00015 0.00000 0.01816 0.01822 -2.94867 D54 -0.00072 0.00021 0.00000 0.02411 0.02410 0.02338 D55 0.58991 -0.00017 0.00000 0.00269 0.00273 0.59264 D56 -2.72710 -0.00010 0.00000 0.00864 0.00860 -2.71850 D57 -0.01160 -0.00002 0.00000 0.02335 0.02337 0.01177 D58 -2.10634 0.00002 0.00000 0.02537 0.02537 -2.08097 D59 2.14637 0.00001 0.00000 0.02382 0.02380 2.17017 D60 -2.17223 -0.00002 0.00000 0.02249 0.02254 -2.14968 D61 2.01622 0.00003 0.00000 0.02452 0.02454 2.04077 D62 -0.01425 0.00002 0.00000 0.02297 0.02297 0.00872 D63 2.08047 -0.00004 0.00000 0.02160 0.02163 2.10210 D64 -0.01427 0.00000 0.00000 0.02362 0.02362 0.00936 D65 -2.04475 0.00000 0.00000 0.02207 0.02206 -2.02269 D66 -0.00465 0.00001 0.00000 0.01129 0.01128 0.00663 D67 -2.97156 -0.00006 0.00000 0.00558 0.00563 -2.96593 D68 2.96628 0.00006 0.00000 0.00874 0.00863 2.97492 D69 -0.00063 -0.00001 0.00000 0.00303 0.00299 0.00236 D70 1.73732 0.00024 0.00000 0.08497 0.08485 1.82217 D71 -1.87461 0.00008 0.00000 0.04645 0.04642 -1.82819 D72 -1.76725 -0.00012 0.00000 -0.01333 -0.01328 -1.78053 D73 1.86757 -0.00014 0.00000 -0.00046 -0.00049 1.86708 D74 -0.01197 0.00002 0.00000 0.02881 0.02877 0.01679 D75 -1.95507 -0.00020 0.00000 -0.04036 -0.04021 -1.99528 D76 1.16382 0.00066 0.00000 0.01278 0.01292 1.17674 D77 -3.11670 -0.00004 0.00000 -0.02451 -0.02438 -3.14108 D78 1.11667 -0.00004 0.00000 -0.02309 -0.02301 1.09366 D79 -0.99304 -0.00001 0.00000 -0.02327 -0.02324 -1.01628 D80 0.94035 -0.00001 0.00000 -0.03483 -0.03495 0.90540 D81 -1.10947 -0.00002 0.00000 -0.03341 -0.03358 -1.14305 D82 3.06401 0.00001 0.00000 -0.03359 -0.03381 3.03020 D83 -1.16843 -0.00003 0.00000 -0.03336 -0.03339 -1.20182 D84 3.06494 -0.00004 0.00000 -0.03195 -0.03202 3.03292 D85 0.95523 0.00000 0.00000 -0.03212 -0.03225 0.92298 D86 1.95175 0.00028 0.00000 0.00580 0.00573 1.95748 D87 -1.17474 -0.00050 0.00000 -0.02612 -0.02619 -1.20093 D88 3.13662 0.00005 0.00000 -0.02582 -0.02588 3.11074 D89 -1.09826 0.00005 0.00000 -0.02475 -0.02473 -1.12299 D90 1.01430 0.00004 0.00000 -0.02763 -0.02766 0.98664 D91 -0.91922 -0.00001 0.00000 -0.01609 -0.01603 -0.93525 D92 1.12909 -0.00001 0.00000 -0.01502 -0.01488 1.11421 D93 -3.04153 -0.00002 0.00000 -0.01790 -0.01782 -3.05935 D94 1.18440 0.00006 0.00000 -0.01546 -0.01554 1.16886 D95 -3.05048 0.00006 0.00000 -0.01438 -0.01439 -3.06487 D96 -0.93791 0.00005 0.00000 -0.01727 -0.01733 -0.95524 D97 0.97506 0.00005 0.00000 -0.01642 -0.01662 0.95844 D98 2.99084 0.00006 0.00000 -0.01585 -0.01603 2.97481 D99 -1.18303 0.00001 0.00000 -0.01851 -0.01865 -1.20168 D100 -1.82511 0.00004 0.00000 0.00047 0.00048 -1.82463 D101 1.14503 0.00009 0.00000 -0.00179 -0.00186 1.14317 D102 1.20742 -0.00008 0.00000 -0.01643 -0.01644 1.19098 D103 -2.96442 -0.00012 0.00000 -0.01960 -0.01958 -2.98400 D104 -0.94835 -0.00012 0.00000 -0.01817 -0.01814 -0.96650 D105 -1.15309 -0.00001 0.00000 0.00467 0.00487 -1.14822 D106 1.81308 0.00006 0.00000 0.01063 0.01075 1.82383 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.125085 0.001800 NO RMS Displacement 0.021307 0.001200 NO Predicted change in Energy=-2.050422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447486 -1.387253 0.204804 2 6 0 1.629276 -1.259139 -1.185941 3 1 0 0.933018 -2.207419 0.713926 4 1 0 1.263679 -1.948740 -1.951725 5 8 0 3.476752 -0.230826 -0.137197 6 6 0 2.598075 -0.701952 0.857125 7 6 0 2.907353 -0.522316 -1.391465 8 8 0 3.539039 -0.151027 -2.367519 9 8 0 2.935664 -0.497561 2.012122 10 6 0 -0.134416 -0.031319 0.785495 11 6 0 0.237986 0.241276 -1.886822 12 1 0 -0.140262 -0.256465 1.864511 13 1 0 -1.235545 -1.794285 0.230669 14 1 0 0.536602 0.231659 -2.947832 15 6 0 -1.180997 -0.704881 -0.033900 16 1 0 -2.173221 -0.256763 0.252530 17 6 0 -0.977350 -0.544601 -1.534281 18 1 0 -1.866217 -0.010364 -1.972201 19 1 0 -0.938653 -1.553313 -2.025104 20 6 0 0.462948 1.138791 0.321317 21 1 0 0.916960 1.854667 1.023390 22 6 0 0.658232 1.276857 -1.054306 23 1 0 1.270117 2.101939 -1.449658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408415 0.000000 3 H 1.093871 2.234615 0.000000 4 H 2.235994 1.093451 2.698508 0.000000 5 O 2.360553 2.360181 3.331953 3.337877 0.000000 6 C 1.489636 2.328764 2.249300 3.350332 1.408087 7 C 2.329680 1.489506 3.342191 2.247274 1.407966 8 O 3.538319 2.504243 4.529393 2.929491 2.232618 9 O 2.504520 3.537549 2.935902 4.540213 2.232375 10 C 2.162908 2.916284 2.424861 3.622643 3.732519 11 C 2.913743 2.162908 3.639103 2.419179 3.711290 12 H 2.560127 3.666316 2.506392 4.404372 4.134039 13 H 2.713853 3.240427 2.259842 3.321569 4.978501 14 H 3.659195 2.553562 4.417547 2.504997 4.093658 15 C 2.726084 3.087399 2.699245 3.346891 4.682950 16 H 3.793389 4.187235 3.696846 4.419707 5.663457 17 C 3.100695 2.725143 3.386577 2.677326 4.678602 18 H 4.197118 3.794221 4.458480 3.681572 5.653596 19 H 3.270126 2.717534 3.381315 2.238753 4.980859 20 C 2.713630 3.063040 3.401798 3.916725 3.342020 21 H 3.385497 3.883854 4.073889 4.841222 3.499825 22 C 3.050535 2.718737 3.916929 3.402412 3.325395 23 H 3.865639 3.390485 4.833767 4.081680 3.468945 6 7 8 9 10 6 C 0.000000 7 C 2.276857 0.000000 8 O 3.404006 1.220477 0.000000 9 O 1.220557 3.403795 4.434569 0.000000 10 C 2.814495 3.772611 4.842530 3.338770 0.000000 11 C 3.740179 2.820279 3.358857 4.798449 2.711876 12 H 2.951571 4.467663 5.608783 3.088889 1.102270 13 H 4.035131 4.627400 5.678691 4.717420 2.151364 14 H 4.427075 2.934488 3.081856 5.557734 3.802257 15 C 3.882694 4.311719 5.294457 4.601748 1.490109 16 H 4.830009 5.346538 6.285360 5.408775 2.119340 17 C 4.304328 3.887391 4.609442 5.281180 2.520983 18 H 5.330410 4.835940 5.421517 6.258614 3.256449 19 H 4.641174 4.031900 4.704613 5.694219 3.295865 20 C 2.869528 3.415848 4.284368 3.413326 1.393363 21 H 3.064325 3.929789 4.732480 3.253572 2.172310 22 C 3.366339 2.899870 3.473101 4.211678 2.392589 23 H 3.866073 3.093646 3.326610 4.638466 3.394026 11 12 13 14 15 11 C 0.000000 12 H 3.803067 0.000000 13 H 3.286118 2.496793 0.000000 14 H 1.102273 4.884164 4.165072 0.000000 15 C 2.518342 2.210920 1.122396 3.509737 0.000000 16 H 3.261716 2.594494 1.801024 4.221850 1.125771 17 C 1.489607 3.512196 2.177940 2.211958 1.522598 18 H 2.120915 4.214242 2.903921 2.604606 2.169998 19 H 2.150384 4.177121 2.287952 2.492776 2.177949 20 C 2.394163 2.166114 3.390579 3.393471 2.495568 21 H 3.396082 2.506408 4.310051 4.306905 3.474273 22 C 1.393600 3.392368 3.830074 2.166259 2.889858 23 H 2.172205 4.305224 4.927718 2.506096 3.986298 16 17 18 19 20 16 H 0.000000 17 C 2.169251 0.000000 18 H 2.259290 1.125730 0.000000 19 H 2.897036 1.122455 1.801073 0.000000 20 C 2.983569 2.889897 3.464937 3.836352 0.000000 21 H 3.821202 3.985797 4.494216 4.934668 1.100688 22 C 3.475189 2.494637 2.978643 3.391512 1.396258 23 H 4.507494 3.473103 3.817259 4.309371 2.171527 21 22 23 21 H 0.000000 22 C 2.172009 0.000000 23 H 2.510344 1.100667 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 -0.271962 0.692891 -1.045453 2 6 0 -0.282703 -0.715369 -1.027459 3 1 0 0.125251 1.323445 -1.846188 4 1 0 0.123143 -1.374661 -1.799637 5 8 0 -2.167831 0.018209 0.188522 6 6 0 -1.442964 1.145403 -0.243580 7 6 0 -1.477352 -1.131193 -0.240991 8 8 0 -1.966078 -2.202605 0.079613 9 8 0 -1.897906 2.231439 0.077844 10 6 0 1.317463 1.351833 0.265157 11 6 0 1.275668 -1.359008 0.327302 12 1 0 1.183564 2.438008 0.133641 13 1 0 2.357560 1.074701 -1.597573 14 1 0 1.101935 -2.444246 0.243146 15 6 0 2.405497 0.720502 -0.533609 16 1 0 3.385089 1.088521 -0.118492 17 6 0 2.387896 -0.801420 -0.491828 18 1 0 3.354567 -1.169450 -0.047566 19 1 0 2.340299 -1.212338 -1.535277 20 6 0 0.855810 0.728174 1.422476 21 1 0 0.371433 1.311670 2.220239 22 6 0 0.830596 -0.667534 1.452422 23 1 0 0.323979 -1.197666 2.273255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576349 0.8616059 0.6539265 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 422.8568209170 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= 12.528439 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.411872 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.298482 Diff=-0.887D+00 RMSDP= 0.241D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.436506 Diff=-0.138D+00 RMSDP= 0.283D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.396838 Diff= 0.397D-01 RMSDP= 0.117D-03. It= 6 PL= 0.806D-03 DiagD=F ESCF= -1.397193 Diff=-0.355D-03 RMSDP= 0.109D-03. It= 7 PL= 0.705D-04 DiagD=F ESCF= -1.397392 Diff=-0.199D-03 RMSDP= 0.685D-05. It= 8 PL= 0.320D-04 DiagD=F ESCF= -1.397299 Diff= 0.930D-04 RMSDP= 0.376D-05. It= 9 PL= 0.216D-04 DiagD=F ESCF= -1.397299 Diff=-0.283D-06 RMSDP= 0.554D-05. It= 10 PL= 0.570D-05 DiagD=F ESCF= -1.397300 Diff=-0.381D-06 RMSDP= 0.501D-06. It= 11 PL= 0.322D-05 DiagD=F ESCF= -1.397299 Diff= 0.212D-06 RMSDP= 0.313D-06. It= 12 PL= 0.225D-05 DiagD=F ESCF= -1.397299 Diff=-0.186D-08 RMSDP= 0.591D-06. It= 13 PL= 0.369D-06 DiagD=F ESCF= -1.397299 Diff=-0.394D-08 RMSDP= 0.381D-07. Energy= -0.051350809650 NIter= 14. Dipole moment= 2.289187 -0.022261 -0.770559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078465 0.001705724 0.001217190 2 6 0.000178900 0.000923811 -0.001187361 3 1 -0.000853096 0.001449408 -0.000161287 4 1 -0.000559726 0.000568386 0.000360017 5 8 -0.001059454 0.002812022 0.000112192 6 6 0.002125398 -0.003697368 0.001202435 7 6 0.000553945 -0.001083127 -0.000786739 8 8 0.000000243 -0.000036019 -0.000586111 9 8 -0.000366765 0.000237173 0.000453637 10 6 0.000071103 -0.001624961 0.000135291 11 6 0.000932836 -0.000875318 -0.000432955 12 1 0.000088963 0.000012221 0.000062395 13 1 0.000053764 -0.000023756 0.000051299 14 1 -0.000159420 0.000175510 -0.000120810 15 6 -0.000453420 -0.000381581 0.000220928 16 1 -0.000292641 0.000013554 0.000021581 17 6 -0.000111573 -0.000631193 -0.000047999 18 1 -0.000128465 0.000113678 -0.000073949 19 1 -0.000139335 -0.000036822 -0.000033194 20 6 0.000908277 -0.000061295 0.000025394 21 1 -0.000054149 0.000058100 -0.000052394 22 6 0.000407509 0.000307534 -0.000413115 23 1 -0.000064429 0.000074318 0.000033556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697368 RMS 0.000849550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001185590 RMS 0.000309745 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 Eigenvalues --- -0.07877 0.00297 0.00798 0.01090 0.01247 Eigenvalues --- 0.01583 0.02017 0.02138 0.02282 0.02708 Eigenvalues --- 0.02879 0.03158 0.03286 0.03698 0.03991 Eigenvalues --- 0.04706 0.05085 0.05170 0.05404 0.05522 Eigenvalues --- 0.06327 0.06593 0.06873 0.07849 0.08330 Eigenvalues --- 0.08453 0.08521 0.08586 0.09013 0.10252 Eigenvalues --- 0.11470 0.12014 0.12795 0.14086 0.15625 Eigenvalues --- 0.15814 0.19067 0.20975 0.24986 0.25007 Eigenvalues --- 0.27603 0.30376 0.31129 0.31530 0.32175 Eigenvalues --- 0.32480 0.32719 0.32729 0.33064 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34289 0.34312 Eigenvalues --- 0.34799 0.35431 0.36657 0.42966 0.47453 Eigenvalues --- 0.55624 0.87393 0.958571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12574 -0.00062 0.00511 -0.00152 0.01378 R6 R7 R8 R9 R10 1 0.20673 0.19106 0.00115 -0.00504 0.01042 R11 R12 R13 R14 R15 1 0.01068 -0.00551 -0.05586 -0.16120 -0.00711 R16 R17 R18 R19 R20 1 -0.05437 -0.15590 -0.00569 -0.00204 -0.02194 R21 R22 R23 R24 R25 1 -0.00240 -0.00484 0.00197 0.07058 0.00116 R26 R27 A1 A2 A3 1 0.46150 0.42079 0.06189 0.01610 0.01092 A4 A5 A6 A7 A8 1 0.05560 0.01581 0.00786 0.13400 0.12117 A9 A10 A11 A12 A13 1 -0.01982 -0.00719 0.02694 -0.01999 -0.00855 A14 A15 A16 A17 A18 1 0.02367 -0.01557 -0.02894 -0.01126 -0.06936 A19 A20 A21 A22 A23 1 0.00003 0.02105 0.02229 -0.03348 -0.00519 A24 A25 A26 A27 A28 1 -0.05933 -0.00248 0.01993 0.02060 0.00141 A29 A30 A31 A32 A33 1 -0.01045 0.01381 -0.00446 0.00140 -0.00321 A34 A35 A36 A37 A38 1 0.00973 -0.00590 0.00054 -0.00602 0.00530 A39 A40 A41 A42 A43 1 -0.00493 0.00634 0.01539 -0.02358 0.01647 A44 A45 A46 A47 A48 1 0.00542 -0.02463 -0.01891 -0.11111 -0.03860 A49 A50 A51 A52 A53 1 -0.01837 -0.09939 -0.03380 -0.03558 -0.02978 A54 A55 A56 A57 D1 1 -0.04526 -0.03964 -0.02176 -0.03666 -0.01469 D2 D3 D4 D5 D6 1 -0.17400 0.16257 0.00325 0.09304 -0.10976 D7 D8 D9 D10 D11 1 -0.04503 -0.03422 0.13766 0.14847 -0.08565 D12 D13 D14 D15 D16 1 0.09710 0.03950 0.00361 -0.12457 -0.16047 D17 D18 D19 D20 D21 1 -0.01569 -0.02443 -0.02450 0.01216 0.01831 D22 D23 D24 D25 D26 1 0.02443 0.06865 0.06099 -0.06717 -0.03923 D27 D28 D29 D30 D31 1 0.00608 -0.00427 -0.00695 0.04503 0.03469 D32 D33 D34 D35 D36 1 0.03201 -0.07705 -0.08740 -0.09008 0.06309 D37 D38 D39 D40 D41 1 0.04869 -0.00966 -0.02406 0.11237 0.09797 D42 D43 D44 D45 D46 1 0.02173 0.01617 0.00732 -0.01872 -0.02428 D47 D48 D49 D50 D51 1 -0.03313 0.08969 0.08413 0.07528 -0.05359 D52 D53 D54 D55 D56 1 -0.07416 0.01983 -0.00074 -0.08758 -0.10815 D57 D58 D59 D60 D61 1 -0.00091 0.00447 0.01088 -0.01391 -0.00853 D62 D63 D64 D65 D66 1 -0.00212 -0.00748 -0.00210 0.00431 -0.00685 D67 D68 D69 D70 D71 1 0.01064 -0.01813 -0.00063 -0.13505 0.04221 D72 D73 D74 D75 D76 1 0.11818 -0.04114 -0.00218 -0.01414 -0.00333 D77 D78 D79 D80 D81 1 -0.01055 0.00130 -0.00795 -0.02763 -0.01579 D82 D83 D84 D85 D86 1 -0.02503 -0.01412 -0.00227 -0.01152 0.01093 D87 D88 D89 D90 D91 1 -0.02497 0.01007 -0.00306 0.00733 0.02603 D92 D93 D94 D95 D96 1 0.01290 0.02328 0.01195 -0.00118 0.00921 D97 D98 D99 D100 D101 1 -0.01062 -0.02097 -0.02365 0.05510 0.04070 D102 D103 D104 D105 D106 1 0.03786 0.03230 0.02345 -0.04464 -0.06521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07613 -0.12574 -0.00133 -0.07877 2 R2 0.01964 -0.00062 0.00060 0.00297 3 R3 0.00679 0.00511 -0.00071 0.00798 4 R4 0.01587 -0.00152 -0.00010 0.01090 5 R5 0.00628 0.01378 -0.00053 0.01247 6 R6 0.12416 0.20673 -0.00105 0.01583 7 R7 0.12259 0.19106 -0.00018 0.02017 8 R8 -0.02715 0.00115 0.00031 0.02138 9 R9 -0.02789 -0.00504 -0.00030 0.02282 10 R10 -0.00811 0.01042 0.00017 0.02708 11 R11 -0.00809 0.01068 0.00120 0.02879 12 R12 0.00742 -0.00551 0.00169 0.03158 13 R13 0.04099 -0.05586 -0.00076 0.03286 14 R14 0.04599 -0.16120 -0.00001 0.03698 15 R15 0.00748 -0.00711 -0.00010 0.03991 16 R16 0.03870 -0.05437 -0.00019 0.04706 17 R17 0.04390 -0.15590 -0.00026 0.05085 18 R18 0.00940 -0.00569 -0.00035 0.05170 19 R19 0.00861 -0.00204 0.00031 0.05404 20 R20 0.02733 -0.02194 0.00020 0.05522 21 R21 0.00864 -0.00240 -0.00030 0.06327 22 R22 0.00940 -0.00484 0.00026 0.06593 23 R23 -0.00289 0.00197 0.00040 0.06873 24 R24 -0.02754 0.07058 0.00008 0.07849 25 R25 -0.00285 0.00116 0.00018 0.08330 26 R26 -0.22425 0.46150 0.00003 0.08453 27 R27 -0.20469 0.42079 0.00012 0.08521 28 A1 -0.06141 0.06189 -0.00026 0.08586 29 A2 -0.02049 0.01610 0.00046 0.09013 30 A3 -0.01395 0.01092 0.00028 0.10252 31 A4 -0.06945 0.05560 -0.00053 0.11470 32 A5 -0.01844 0.01581 -0.00007 0.12014 33 A6 -0.00762 0.00786 0.00025 0.12795 34 A7 -0.16208 0.13400 -0.00029 0.14086 35 A8 -0.15202 0.12117 -0.00010 0.15625 36 A9 0.01246 -0.01982 0.00015 0.15814 37 A10 0.01377 -0.00719 -0.00063 0.19067 38 A11 0.00959 0.02694 -0.00092 0.20975 39 A12 -0.02343 -0.01999 0.00033 0.24986 40 A13 0.01286 -0.00855 0.00056 0.25007 41 A14 0.00980 0.02367 -0.00011 0.27603 42 A15 -0.02274 -0.01557 -0.00023 0.30376 43 A16 0.01914 -0.02894 0.00027 0.31129 44 A17 0.04406 -0.01126 0.00014 0.31530 45 A18 0.10200 -0.06936 0.00008 0.32175 46 A19 -0.01121 0.00003 0.00015 0.32480 47 A20 -0.00909 0.02105 0.00000 0.32719 48 A21 -0.04679 0.02229 0.00004 0.32729 49 A22 0.03863 -0.03348 -0.00030 0.33064 50 A23 0.03504 -0.00519 -0.00002 0.34048 51 A24 0.09226 -0.05933 0.00000 0.34057 52 A25 -0.01095 -0.00248 -0.00002 0.34285 53 A26 -0.01231 0.01993 0.00005 0.34285 54 A27 -0.04349 0.02060 0.00023 0.34289 55 A28 0.00296 0.00141 0.00004 0.34312 56 A29 0.00646 -0.01045 -0.00015 0.34799 57 A30 -0.02317 0.01381 0.00039 0.35431 58 A31 -0.00046 -0.00446 -0.00030 0.36657 59 A32 0.00765 0.00140 0.00023 0.42966 60 A33 0.00796 -0.00321 -0.00049 0.47453 61 A34 -0.02521 0.00973 0.00189 0.55624 62 A35 0.00643 -0.00590 -0.00006 0.87393 63 A36 0.00426 0.00054 0.00117 0.95857 64 A37 0.00857 -0.00602 0.000001000.00000 65 A38 0.00832 0.00530 0.000001000.00000 66 A39 -0.00092 -0.00493 0.000001000.00000 67 A40 -0.00324 0.00634 0.000001000.00000 68 A41 -0.01616 0.01539 0.000001000.00000 69 A42 0.02270 -0.02358 0.000001000.00000 70 A43 -0.01859 0.01647 0.000001000.00000 71 A44 -0.00199 0.00542 0.000001000.00000 72 A45 0.02377 -0.02463 0.000001000.00000 73 A46 -0.01193 -0.01891 0.000001000.00000 74 A47 0.17107 -0.11111 0.000001000.00000 75 A48 0.01591 -0.03860 0.000001000.00000 76 A49 0.00870 -0.01837 0.000001000.00000 77 A50 0.16135 -0.09939 0.000001000.00000 78 A51 0.00635 -0.03380 0.000001000.00000 79 A52 0.01071 -0.03558 0.000001000.00000 80 A53 0.04889 -0.02978 0.000001000.00000 81 A54 0.10934 -0.04526 0.000001000.00000 82 A55 0.02873 -0.03964 0.000001000.00000 83 A56 0.04121 -0.02176 0.000001000.00000 84 A57 0.10008 -0.03666 0.000001000.00000 85 D1 -0.00188 -0.01469 0.000001000.00000 86 D2 0.18936 -0.17400 0.000001000.00000 87 D3 -0.19412 0.16257 0.000001000.00000 88 D4 -0.00288 0.00325 0.000001000.00000 89 D5 -0.10108 0.09304 0.000001000.00000 90 D6 0.11867 -0.10976 0.000001000.00000 91 D7 0.00348 -0.04503 0.000001000.00000 92 D8 0.00671 -0.03422 0.000001000.00000 93 D9 -0.19190 0.13766 0.000001000.00000 94 D10 -0.18867 0.14847 0.000001000.00000 95 D11 0.11811 -0.08565 0.000001000.00000 96 D12 -0.10182 0.09710 0.000001000.00000 97 D13 0.00090 0.03950 0.000001000.00000 98 D14 -0.00585 0.00361 0.000001000.00000 99 D15 0.19939 -0.12457 0.000001000.00000 100 D16 0.19264 -0.16047 0.000001000.00000 101 D17 0.00452 -0.01569 0.000001000.00000 102 D18 0.03044 -0.02443 0.000001000.00000 103 D19 0.02818 -0.02450 0.000001000.00000 104 D20 -0.00457 0.01216 0.000001000.00000 105 D21 -0.03289 0.01831 0.000001000.00000 106 D22 -0.03724 0.02443 0.000001000.00000 107 D23 -0.00201 0.06865 0.000001000.00000 108 D24 -0.00405 0.06099 0.000001000.00000 109 D25 0.00085 -0.06717 0.000001000.00000 110 D26 0.00591 -0.03923 0.000001000.00000 111 D27 0.01517 0.00608 0.000001000.00000 112 D28 0.01977 -0.00427 0.000001000.00000 113 D29 0.01980 -0.00695 0.000001000.00000 114 D30 -0.03269 0.04503 0.000001000.00000 115 D31 -0.02809 0.03469 0.000001000.00000 116 D32 -0.02806 0.03201 0.000001000.00000 117 D33 0.15081 -0.07705 0.000001000.00000 118 D34 0.15540 -0.08740 0.000001000.00000 119 D35 0.15543 -0.09008 0.000001000.00000 120 D36 -0.08810 0.06309 0.000001000.00000 121 D37 -0.06453 0.04869 0.000001000.00000 122 D38 0.00331 -0.00966 0.000001000.00000 123 D39 0.02688 -0.02406 0.000001000.00000 124 D40 -0.18800 0.11237 0.000001000.00000 125 D41 -0.16443 0.09797 0.000001000.00000 126 D42 -0.03525 0.02173 0.000001000.00000 127 D43 -0.03581 0.01617 0.000001000.00000 128 D44 -0.03109 0.00732 0.000001000.00000 129 D45 0.03052 -0.01872 0.000001000.00000 130 D46 0.02995 -0.02428 0.000001000.00000 131 D47 0.03468 -0.03313 0.000001000.00000 132 D48 -0.15457 0.08969 0.000001000.00000 133 D49 -0.15513 0.08413 0.000001000.00000 134 D50 -0.15041 0.07528 0.000001000.00000 135 D51 0.08355 -0.05359 0.000001000.00000 136 D52 0.10708 -0.07416 0.000001000.00000 137 D53 -0.02668 0.01983 0.000001000.00000 138 D54 -0.00316 -0.00074 0.000001000.00000 139 D55 0.16517 -0.08758 0.000001000.00000 140 D56 0.18869 -0.10815 0.000001000.00000 141 D57 -0.00177 -0.00091 0.000001000.00000 142 D58 0.00045 0.00447 0.000001000.00000 143 D59 -0.00811 0.01088 0.000001000.00000 144 D60 0.00536 -0.01391 0.000001000.00000 145 D61 0.00758 -0.00853 0.000001000.00000 146 D62 -0.00098 -0.00212 0.000001000.00000 147 D63 -0.00300 -0.00748 0.000001000.00000 148 D64 -0.00079 -0.00210 0.000001000.00000 149 D65 -0.00935 0.00431 0.000001000.00000 150 D66 0.00003 -0.00685 0.000001000.00000 151 D67 -0.02084 0.01064 0.000001000.00000 152 D68 0.02086 -0.01813 0.000001000.00000 153 D69 -0.00001 -0.00063 0.000001000.00000 154 D70 0.18632 -0.13505 0.000001000.00000 155 D71 -0.00592 0.04221 0.000001000.00000 156 D72 -0.18956 0.11818 0.000001000.00000 157 D73 0.00167 -0.04114 0.000001000.00000 158 D74 -0.00136 -0.00218 0.000001000.00000 159 D75 0.01623 -0.01414 0.000001000.00000 160 D76 0.01946 -0.00333 0.000001000.00000 161 D77 0.01011 -0.01055 0.000001000.00000 162 D78 0.01000 0.00130 0.000001000.00000 163 D79 0.02960 -0.00795 0.000001000.00000 164 D80 0.01016 -0.02763 0.000001000.00000 165 D81 0.01005 -0.01579 0.000001000.00000 166 D82 0.02965 -0.02503 0.000001000.00000 167 D83 -0.00934 -0.01412 0.000001000.00000 168 D84 -0.00945 -0.00227 0.000001000.00000 169 D85 0.01015 -0.01152 0.000001000.00000 170 D86 0.00733 0.01093 0.000001000.00000 171 D87 0.00058 -0.02497 0.000001000.00000 172 D88 -0.00895 0.01007 0.000001000.00000 173 D89 -0.00757 -0.00306 0.000001000.00000 174 D90 -0.02651 0.00733 0.000001000.00000 175 D91 -0.01758 0.02603 0.000001000.00000 176 D92 -0.01619 0.01290 0.000001000.00000 177 D93 -0.03513 0.02328 0.000001000.00000 178 D94 0.00599 0.01195 0.000001000.00000 179 D95 0.00737 -0.00118 0.000001000.00000 180 D96 -0.01157 0.00921 0.000001000.00000 181 D97 0.00276 -0.01062 0.000001000.00000 182 D98 0.00735 -0.02097 0.000001000.00000 183 D99 0.00738 -0.02365 0.000001000.00000 184 D100 -0.07513 0.05510 0.000001000.00000 185 D101 -0.05156 0.04070 0.000001000.00000 186 D102 -0.02145 0.03786 0.000001000.00000 187 D103 -0.02202 0.03230 0.000001000.00000 188 D104 -0.01730 0.02345 0.000001000.00000 189 D105 0.06640 -0.04464 0.000001000.00000 190 D106 0.08992 -0.06521 0.000001000.00000 RFO step: Lambda0=2.254530415D-05 Lambda=-4.60268979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01676940 RMS(Int)= 0.00023573 Iteration 2 RMS(Cart)= 0.00026989 RMS(Int)= 0.00008206 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66152 0.00118 0.00000 -0.00014 -0.00019 2.66133 R2 2.06712 -0.00020 0.00000 -0.00210 -0.00195 2.06517 R3 2.81500 0.00038 0.00000 -0.00164 -0.00171 2.81330 R4 2.06632 -0.00005 0.00000 -0.00052 -0.00048 2.06584 R5 2.81476 0.00005 0.00000 0.00038 0.00042 2.81518 R6 4.58232 -0.00101 0.00000 -0.03331 -0.03338 4.54894 R7 4.57159 -0.00069 0.00000 -0.03832 -0.03834 4.53324 R8 2.66090 0.00100 0.00000 0.00215 0.00216 2.66306 R9 2.66067 0.00110 0.00000 0.00139 0.00146 2.66213 R10 2.30652 0.00037 0.00000 -0.00003 -0.00003 2.30648 R11 2.30637 0.00046 0.00000 0.00006 0.00006 2.30643 R12 2.08299 0.00006 0.00000 -0.00007 -0.00007 2.08292 R13 2.81590 0.00053 0.00000 0.00091 0.00094 2.81684 R14 2.63308 0.00079 0.00000 -0.00131 -0.00134 2.63174 R15 2.08299 0.00007 0.00000 0.00032 0.00032 2.08331 R16 2.81495 0.00085 0.00000 0.00232 0.00235 2.81730 R17 2.63352 0.00030 0.00000 -0.00084 -0.00088 2.63264 R18 2.12102 0.00003 0.00000 -0.00009 -0.00009 2.12094 R19 2.12740 0.00027 0.00000 0.00081 0.00081 2.12821 R20 2.87729 0.00039 0.00000 0.00088 0.00094 2.87823 R21 2.12732 0.00018 0.00000 0.00050 0.00050 2.12782 R22 2.12113 0.00004 0.00000 0.00005 0.00005 2.12119 R23 2.08000 -0.00002 0.00000 -0.00020 -0.00020 2.07980 R24 2.63854 0.00058 0.00000 0.00225 0.00218 2.64072 R25 2.07996 0.00001 0.00000 -0.00015 -0.00015 2.07981 R26 4.08730 -0.00068 0.00000 0.01210 0.01206 4.09936 R27 4.08730 -0.00059 0.00000 -0.00842 -0.00836 4.07894 A1 2.20000 -0.00004 0.00000 0.00229 0.00218 2.20218 A2 1.86593 0.00017 0.00000 0.00257 0.00238 1.86831 A3 2.09947 -0.00023 0.00000 0.00440 0.00449 2.10396 A4 2.20313 -0.00024 0.00000 -0.00162 -0.00164 2.20148 A5 1.86711 0.00020 0.00000 -0.00008 -0.00023 1.86689 A6 2.09697 0.00009 0.00000 0.00486 0.00500 2.10198 A7 1.10169 0.00011 0.00000 0.02023 0.02025 1.12194 A8 1.10632 0.00001 0.00000 0.01247 0.01250 1.11882 A9 1.88329 0.00038 0.00000 0.00165 0.00120 1.88449 A10 1.90359 -0.00038 0.00000 -0.00066 -0.00120 1.90239 A11 2.35330 -0.00017 0.00000 -0.00077 -0.00065 2.35264 A12 2.02595 0.00058 0.00000 0.00209 0.00220 2.02815 A13 1.90340 -0.00030 0.00000 -0.00043 -0.00071 1.90269 A14 2.35314 -0.00026 0.00000 -0.00178 -0.00164 2.35149 A15 2.02655 0.00057 0.00000 0.00221 0.00235 2.02889 A16 1.41813 -0.00002 0.00000 0.00759 0.00772 1.42585 A17 1.45785 0.00011 0.00000 -0.01399 -0.01401 1.44385 A18 2.15924 -0.00025 0.00000 0.00183 0.00167 2.16090 A19 2.02888 -0.00010 0.00000 0.00075 0.00080 2.02968 A20 2.09429 0.00010 0.00000 0.00049 0.00043 2.09472 A21 2.09154 0.00005 0.00000 0.00070 0.00071 2.09224 A22 1.42166 0.00012 0.00000 -0.00008 -0.00006 1.42161 A23 1.44514 -0.00008 0.00000 0.00452 0.00452 1.44965 A24 2.16624 -0.00011 0.00000 -0.00116 -0.00119 2.16505 A25 2.03112 -0.00006 0.00000 -0.00233 -0.00231 2.02881 A26 2.09418 -0.00002 0.00000 -0.00131 -0.00133 2.09285 A27 2.09058 0.00010 0.00000 0.00200 0.00199 2.09257 A28 1.92117 -0.00004 0.00000 0.00094 0.00097 1.92214 A29 1.87465 0.00012 0.00000 0.00003 0.00005 1.87470 A30 1.98269 -0.00011 0.00000 -0.00075 -0.00083 1.98186 A31 1.85829 -0.00003 0.00000 -0.00060 -0.00061 1.85768 A32 1.91873 0.00007 0.00000 0.00035 0.00035 1.91908 A33 1.90361 -0.00001 0.00000 0.00002 0.00006 1.90367 A34 1.97999 0.00014 0.00000 0.00151 0.00143 1.98142 A35 1.87735 -0.00008 0.00000 -0.00129 -0.00126 1.87609 A36 1.92037 0.00004 0.00000 0.00093 0.00095 1.92131 A37 1.90465 -0.00003 0.00000 -0.00074 -0.00070 1.90394 A38 1.91868 -0.00008 0.00000 0.00006 0.00007 1.91875 A39 1.85834 0.00000 0.00000 -0.00066 -0.00067 1.85767 A40 2.10660 0.00000 0.00000 0.00101 0.00101 2.10761 A41 2.06146 0.00013 0.00000 0.00134 0.00133 2.06279 A42 2.10182 -0.00011 0.00000 -0.00160 -0.00161 2.10021 A43 2.06338 -0.00016 0.00000 -0.00018 -0.00020 2.06317 A44 2.10610 0.00013 0.00000 0.00089 0.00090 2.10701 A45 2.10106 0.00004 0.00000 -0.00087 -0.00087 2.10019 A46 1.87810 -0.00004 0.00000 -0.00070 -0.00082 1.87728 A47 1.57190 -0.00017 0.00000 -0.02341 -0.02336 1.54854 A48 1.73041 0.00040 0.00000 0.00902 0.00913 1.73954 A49 1.87555 0.00009 0.00000 0.00173 0.00162 1.87717 A50 1.56628 -0.00008 0.00000 -0.01655 -0.01656 1.54972 A51 1.73561 -0.00010 0.00000 0.01144 0.01154 1.74715 A52 1.70989 0.00000 0.00000 0.00025 0.00021 1.71010 A53 1.65357 0.00021 0.00000 -0.00226 -0.00234 1.65123 A54 1.69457 -0.00032 0.00000 -0.00288 -0.00280 1.69177 A55 1.70278 0.00014 0.00000 0.00727 0.00731 1.71009 A56 1.65303 0.00000 0.00000 0.00184 0.00175 1.65478 A57 1.69908 -0.00018 0.00000 -0.00466 -0.00461 1.69447 D1 0.02484 -0.00007 0.00000 -0.03172 -0.03174 -0.00690 D2 -2.61073 -0.00021 0.00000 -0.03963 -0.03966 -2.65039 D3 2.65767 -0.00030 0.00000 -0.01199 -0.01199 2.64568 D4 0.02210 -0.00044 0.00000 -0.01990 -0.01992 0.00218 D5 -1.95513 0.00019 0.00000 0.01860 0.01866 -1.93647 D6 1.75658 0.00034 0.00000 -0.00294 -0.00284 1.75374 D7 -0.04637 0.00103 0.00000 0.04698 0.04696 0.00059 D8 3.12565 -0.00016 0.00000 0.01780 0.01779 -3.13974 D9 2.62163 0.00087 0.00000 0.06465 0.06460 2.68624 D10 -0.48954 -0.00033 0.00000 0.03547 0.03544 -0.45410 D11 1.94837 -0.00001 0.00000 -0.01128 -0.01131 1.93707 D12 -1.75902 0.00016 0.00000 -0.00403 -0.00410 -1.76312 D13 0.00895 -0.00026 0.00000 -0.01322 -0.01323 -0.00428 D14 3.13372 0.00010 0.00000 -0.01376 -0.01374 3.11998 D15 -2.66348 -0.00028 0.00000 -0.01842 -0.01842 -2.68189 D16 0.46130 0.00009 0.00000 -0.01896 -0.01893 0.44237 D17 -2.23364 0.00006 0.00000 0.02477 0.02466 -2.20899 D18 1.99199 0.00019 0.00000 0.02231 0.02223 2.01422 D19 -0.13301 0.00012 0.00000 0.03094 0.03086 -0.10216 D20 2.20304 -0.00005 0.00000 0.01355 0.01357 2.21661 D21 -2.01805 -0.00012 0.00000 0.01008 0.01013 -2.00792 D22 0.09857 -0.00008 0.00000 0.01547 0.01551 0.11409 D23 0.05190 -0.00119 0.00000 -0.05521 -0.05518 -0.00328 D24 -3.11371 -0.00025 0.00000 -0.03222 -0.03215 3.13732 D25 -0.03806 0.00090 0.00000 0.04269 0.04269 0.00464 D26 3.11682 0.00062 0.00000 0.04316 0.04314 -3.12322 D27 0.53259 0.00005 0.00000 0.01430 0.01441 0.54700 D28 2.54896 0.00006 0.00000 0.01409 0.01421 2.56317 D29 -1.62753 0.00007 0.00000 0.01367 0.01381 -1.61372 D30 -0.80965 -0.00001 0.00000 0.01328 0.01328 -0.79637 D31 1.20672 0.00000 0.00000 0.01308 0.01308 1.21980 D32 -2.96977 0.00000 0.00000 0.01265 0.01268 -2.95709 D33 2.72080 -0.00016 0.00000 0.00793 0.00791 2.72871 D34 -1.54602 -0.00015 0.00000 0.00773 0.00772 -1.53830 D35 0.56069 -0.00014 0.00000 0.00731 0.00731 0.56800 D36 -1.76430 0.00001 0.00000 -0.01605 -0.01613 -1.78044 D37 1.20349 0.00017 0.00000 -0.01138 -0.01151 1.19198 D38 -0.01854 -0.00011 0.00000 -0.00381 -0.00383 -0.02237 D39 2.94926 0.00005 0.00000 0.00086 0.00079 2.95005 D40 2.71957 0.00000 0.00000 0.00179 0.00182 2.72139 D41 -0.59582 0.00016 0.00000 0.00646 0.00644 -0.58938 D42 1.61224 -0.00005 0.00000 0.01712 0.01709 1.62933 D43 -2.56274 -0.00006 0.00000 0.01624 0.01622 -2.54652 D44 -0.54523 -0.00009 0.00000 0.01523 0.01522 -0.53001 D45 2.95116 0.00006 0.00000 0.02003 0.02001 2.97117 D46 -1.22382 0.00006 0.00000 0.01916 0.01915 -1.20467 D47 0.79369 0.00003 0.00000 0.01815 0.01815 0.81183 D48 -0.57614 0.00010 0.00000 0.01522 0.01520 -0.56094 D49 1.53206 0.00010 0.00000 0.01434 0.01434 1.54640 D50 -2.73362 0.00007 0.00000 0.01333 0.01334 -2.72028 D51 -1.19309 -0.00001 0.00000 -0.00886 -0.00882 -1.20191 D52 1.77896 0.00006 0.00000 -0.01002 -0.01003 1.76894 D53 -2.94867 -0.00009 0.00000 -0.00687 -0.00684 -2.95550 D54 0.02338 -0.00002 0.00000 -0.00803 -0.00804 0.01534 D55 0.59264 -0.00012 0.00000 -0.00169 -0.00167 0.59097 D56 -2.71850 -0.00006 0.00000 -0.00285 -0.00288 -2.72138 D57 0.01177 -0.00008 0.00000 -0.01686 -0.01686 -0.00509 D58 -2.08097 -0.00005 0.00000 -0.01569 -0.01569 -2.09667 D59 2.17017 0.00001 0.00000 -0.01451 -0.01452 2.15565 D60 -2.14968 -0.00001 0.00000 -0.01781 -0.01779 -2.16747 D61 2.04077 0.00002 0.00000 -0.01664 -0.01662 2.02414 D62 0.00872 0.00009 0.00000 -0.01545 -0.01545 -0.00673 D63 2.10210 0.00000 0.00000 -0.01730 -0.01729 2.08481 D64 0.00936 0.00003 0.00000 -0.01612 -0.01612 -0.00677 D65 -2.02269 0.00009 0.00000 -0.01494 -0.01495 -2.03764 D66 0.00663 -0.00009 0.00000 -0.00948 -0.00949 -0.00286 D67 -2.96593 -0.00016 0.00000 -0.00851 -0.00847 -2.97440 D68 2.97492 0.00008 0.00000 -0.00455 -0.00462 2.97030 D69 0.00236 0.00001 0.00000 -0.00358 -0.00359 -0.00124 D70 1.82217 -0.00021 0.00000 -0.05317 -0.05323 1.76894 D71 -1.82819 -0.00045 0.00000 -0.03344 -0.03348 -1.86167 D72 -1.78053 0.00020 0.00000 -0.00107 -0.00106 -1.78159 D73 1.86708 0.00006 0.00000 -0.00898 -0.00898 1.85810 D74 0.01679 0.00006 0.00000 -0.02251 -0.02255 -0.00575 D75 -1.99528 0.00086 0.00000 0.04345 0.04353 -1.95175 D76 1.17674 -0.00033 0.00000 0.01428 0.01436 1.19110 D77 -3.14108 -0.00006 0.00000 0.01900 0.01908 -3.12200 D78 1.09366 0.00000 0.00000 0.01865 0.01869 1.11235 D79 -1.01628 -0.00003 0.00000 0.01887 0.01889 -0.99739 D80 0.90540 0.00006 0.00000 0.02617 0.02612 0.93152 D81 -1.14305 0.00012 0.00000 0.02582 0.02574 -1.11731 D82 3.03020 0.00008 0.00000 0.02604 0.02593 3.05613 D83 -1.20182 0.00028 0.00000 0.02522 0.02512 -1.17670 D84 3.03292 0.00034 0.00000 0.02487 0.02474 3.05766 D85 0.92298 0.00031 0.00000 0.02509 0.02494 0.94792 D86 1.95748 -0.00014 0.00000 -0.00685 -0.00694 1.95054 D87 -1.20093 0.00023 0.00000 -0.00740 -0.00746 -1.20839 D88 3.11074 0.00017 0.00000 0.02006 0.02002 3.13076 D89 -1.12299 0.00013 0.00000 0.01921 0.01921 -1.10377 D90 0.98664 0.00020 0.00000 0.02081 0.02080 1.00744 D91 -0.93525 -0.00009 0.00000 0.01216 0.01217 -0.92308 D92 1.11421 -0.00014 0.00000 0.01131 0.01136 1.12557 D93 -3.05935 -0.00007 0.00000 0.01291 0.01295 -3.04640 D94 1.16886 -0.00003 0.00000 0.01502 0.01509 1.18394 D95 -3.06487 -0.00007 0.00000 0.01417 0.01428 -3.05060 D96 -0.95524 0.00000 0.00000 0.01578 0.01586 -0.93938 D97 0.95844 0.00008 0.00000 0.01252 0.01245 0.97089 D98 2.97481 0.00009 0.00000 0.01232 0.01226 2.98706 D99 -1.20168 0.00010 0.00000 0.01190 0.01185 -1.18982 D100 -1.82463 0.00006 0.00000 -0.00245 -0.00245 -1.82708 D101 1.14317 0.00022 0.00000 0.00223 0.00217 1.14534 D102 1.19098 -0.00008 0.00000 0.01127 0.01125 1.20223 D103 -2.98400 -0.00009 0.00000 0.01039 0.01039 -2.97361 D104 -0.96650 -0.00012 0.00000 0.00939 0.00939 -0.95711 D105 -1.14822 -0.00004 0.00000 -0.00150 -0.00140 -1.14962 D106 1.82383 0.00002 0.00000 -0.00266 -0.00260 1.82122 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.124627 0.001800 NO RMS Displacement 0.016794 0.001200 NO Predicted change in Energy=-2.303808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448060 -1.387776 0.196994 2 6 0 1.637301 -1.245496 -1.191277 3 1 0 0.903501 -2.194155 0.694495 4 1 0 1.270816 -1.925421 -1.964883 5 8 0 3.467495 -0.208969 -0.120091 6 6 0 2.606001 -0.732316 0.864728 7 6 0 2.915193 -0.503950 -1.382033 8 8 0 3.556318 -0.132680 -2.351961 9 8 0 2.947416 -0.563511 2.024321 10 6 0 -0.132161 -0.023041 0.785390 11 6 0 0.231871 0.235568 -1.891468 12 1 0 -0.131367 -0.244384 1.865171 13 1 0 -1.246259 -1.785431 0.250716 14 1 0 0.518903 0.227821 -2.955859 15 6 0 -1.183271 -0.699689 -0.026533 16 1 0 -2.172962 -0.241241 0.253934 17 6 0 -0.977056 -0.557965 -1.528934 18 1 0 -1.870023 -0.037507 -1.975696 19 1 0 -0.929327 -1.572842 -2.006131 20 6 0 0.467040 1.141796 0.312524 21 1 0 0.926695 1.860517 1.007821 22 6 0 0.652897 1.275812 -1.065970 23 1 0 1.259448 2.101827 -1.467323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408315 0.000000 3 H 1.092840 2.234850 0.000000 4 H 2.234767 1.093195 2.698042 0.000000 5 O 2.359714 2.360390 3.343439 3.342882 0.000000 6 C 1.488733 2.329998 2.250436 3.348569 1.409231 7 C 2.329583 1.489727 3.348981 2.250393 1.408741 8 O 3.537964 2.503632 4.535197 2.930404 2.234940 9 O 2.503319 3.538584 2.933433 4.536467 2.234879 10 C 2.169288 2.921063 2.407197 3.626486 3.716449 11 C 2.911362 2.158483 3.611350 2.398889 3.715462 12 H 2.566077 3.670462 2.498608 4.411498 4.110271 13 H 2.724035 3.268913 2.232815 3.356209 4.984196 14 H 3.662507 2.556408 4.397609 2.486736 4.114190 15 C 2.728980 3.100026 2.666070 3.358893 4.677520 16 H 3.798629 4.197054 3.670502 4.429358 5.652936 17 C 3.090081 2.724257 3.340247 2.667005 4.675540 18 H 4.189687 3.791552 4.412877 3.664588 5.653474 19 H 3.246533 2.712697 3.322450 2.228597 4.974871 20 C 2.715599 3.054520 3.385996 3.903903 3.318803 21 H 3.388314 3.871474 4.066826 4.825838 3.465635 22 C 3.053205 2.709566 3.899066 3.381975 3.319824 23 H 3.870769 3.379873 4.822408 4.057883 3.468470 6 7 8 9 10 6 C 0.000000 7 C 2.279405 0.000000 8 O 3.407309 1.220509 0.000000 9 O 1.220539 3.407027 4.439394 0.000000 10 C 2.829646 3.770327 4.843539 3.363161 0.000000 11 C 3.764293 2.829598 3.376330 4.831782 2.713848 12 H 2.955021 4.460184 5.603187 3.099367 1.102234 13 H 4.040541 4.650349 5.707036 4.714412 2.152466 14 H 4.458107 2.958820 3.117778 5.596969 3.805753 15 C 3.892813 4.321239 5.309691 4.613797 1.490605 16 H 4.842799 5.351142 6.295007 5.427375 2.120123 17 C 4.312576 3.895395 4.627064 5.294066 2.521128 18 H 5.346546 4.844408 5.440203 6.283672 3.262509 19 H 4.631075 4.038856 4.723841 5.682643 3.290889 20 C 2.896960 3.401979 4.274039 3.462742 1.392655 21 H 3.092463 3.905923 4.709128 3.315493 2.172197 22 C 3.402174 2.895761 3.473827 4.265891 2.393924 23 H 3.909479 3.088501 3.324337 4.705830 3.395049 11 12 13 14 15 11 C 0.000000 12 H 3.804555 0.000000 13 H 3.295187 2.494850 0.000000 14 H 1.102440 4.887551 4.177451 0.000000 15 C 2.520975 2.211866 1.122351 3.512637 0.000000 16 H 3.257809 2.600809 1.800919 4.215320 1.126198 17 C 1.490849 3.511905 2.178600 2.211666 1.523096 18 H 2.121231 4.221135 2.898487 2.595782 2.170103 19 H 2.152179 4.169955 2.288886 2.498347 2.178461 20 C 2.394606 2.165709 3.392325 3.394167 2.495907 21 H 3.395455 2.507021 4.311366 4.306129 3.475126 22 C 1.393132 3.393768 3.835579 2.165160 2.890423 23 H 2.172266 4.306343 4.933660 2.505204 3.986382 16 17 18 19 20 16 H 0.000000 17 C 2.170051 0.000000 18 H 2.259320 1.125994 0.000000 19 H 2.903047 1.122484 1.800857 0.000000 20 C 2.980911 2.892329 3.476862 3.833440 0.000000 21 H 3.820158 3.988540 4.508381 4.931194 1.100582 22 C 3.468295 2.496762 2.986223 3.391484 1.397409 23 H 4.498236 3.475664 3.824759 4.310944 2.171964 21 22 23 21 H 0.000000 22 C 2.171971 0.000000 23 H 2.509042 1.100586 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 -0.275721 0.699414 -1.031828 2 6 0 -0.281918 -0.708871 -1.025114 3 1 0 0.147485 1.338916 -1.810439 4 1 0 0.130600 -1.359057 -1.801105 5 8 0 -2.156253 0.010600 0.216123 6 6 0 -1.460377 1.144787 -0.247891 7 6 0 -1.473432 -1.134562 -0.238750 8 8 0 -1.963243 -2.210770 0.063747 9 8 0 -1.930285 2.228500 0.059465 10 6 0 1.308198 1.353286 0.298384 11 6 0 1.296039 -1.360533 0.295657 12 1 0 1.159035 2.440123 0.191348 13 1 0 2.358261 1.140454 -1.568480 14 1 0 1.142873 -2.447402 0.192550 15 6 0 2.403475 0.753808 -0.515802 16 1 0 3.379602 1.114719 -0.085406 17 6 0 2.394539 -0.769254 -0.520626 18 1 0 3.368958 -1.144533 -0.099278 19 1 0 2.337724 -1.148329 -1.575635 20 6 0 0.852055 0.696380 1.438514 21 1 0 0.359592 1.253451 2.249953 22 6 0 0.847443 -0.701021 1.437858 23 1 0 0.352307 -1.255580 2.249395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565749 0.8583075 0.6514116 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 422.5389139754 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= 12.526810 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.416946 Diff=-0.129D+02 RMSDP= 0.516D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.304131 Diff=-0.887D+00 RMSDP= 0.242D-02. It= 4 PL= 0.400D-02 DiagD=F ESCF= -1.442552 Diff=-0.138D+00 RMSDP= 0.294D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.402947 Diff= 0.396D-01 RMSDP= 0.130D-03. It= 6 PL= 0.706D-03 DiagD=F ESCF= -1.403356 Diff=-0.409D-03 RMSDP= 0.139D-03. It= 7 PL= 0.975D-04 DiagD=F ESCF= -1.403642 Diff=-0.285D-03 RMSDP= 0.219D-04. It= 8 PL= 0.483D-04 DiagD=F ESCF= -1.403517 Diff= 0.124D-03 RMSDP= 0.161D-04. It= 9 PL= 0.335D-04 DiagD=F ESCF= -1.403521 Diff=-0.416D-05 RMSDP= 0.307D-04. It= 10 PL= 0.956D-05 DiagD=F ESCF= -1.403531 Diff=-0.982D-05 RMSDP= 0.427D-05. It= 11 PL= 0.809D-05 DiagD=F ESCF= -1.403526 Diff= 0.501D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.588D-05 DiagD=F ESCF= -1.403526 Diff=-0.163D-06 RMSDP= 0.801D-05. It= 13 PL= 0.229D-04 DiagD=F ESCF= -1.403526 Diff=-0.779D-07 RMSDP= 0.374D-05. It= 14 PL= 0.658D-05 DiagD=F ESCF= -1.403526 Diff= 0.154D-06 RMSDP= 0.281D-05. It= 15 PL= 0.499D-05 DiagD=F ESCF= -1.403526 Diff=-0.125D-06 RMSDP= 0.828D-05. It= 16 PL= 0.835D-06 DiagD=F ESCF= -1.403527 Diff=-0.623D-06 RMSDP= 0.107D-06. It= 17 PL= 0.479D-06 DiagD=F ESCF= -1.403526 Diff= 0.459D-06 RMSDP= 0.784D-07. Energy= -0.051579655419 NIter= 18. Dipole moment= 2.297544 -0.015629 -0.762307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010947 0.000074943 0.000034447 2 6 0.000216493 0.000095373 0.000239230 3 1 -0.000143024 0.000214687 -0.000001241 4 1 -0.000044523 0.000151398 0.000064155 5 8 -0.000037594 0.000225452 0.000015506 6 6 -0.000271811 0.000546775 -0.000072876 7 6 0.000239943 -0.000717856 0.000018849 8 8 -0.000115146 0.000233955 0.000043704 9 8 0.000223218 -0.000323647 -0.000022348 10 6 -0.000241643 -0.000346662 -0.000112921 11 6 -0.000456959 0.000182497 -0.000314420 12 1 0.000036328 -0.000025457 0.000008470 13 1 0.000047727 0.000007084 0.000007064 14 1 -0.000016415 -0.000057607 0.000005459 15 6 0.000035538 0.000077812 -0.000002246 16 1 0.000005149 -0.000033896 -0.000012806 17 6 0.000127974 -0.000031700 0.000101390 18 1 -0.000003367 0.000039375 0.000007870 19 1 -0.000017498 0.000049064 0.000001568 20 6 0.000174607 -0.000193610 -0.000077990 21 1 0.000037098 -0.000005121 0.000008090 22 6 0.000205758 -0.000184825 0.000051641 23 1 0.000009094 0.000021968 0.000009404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717856 RMS 0.000177783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210748 RMS 0.000058203 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.07355 0.00233 0.00822 0.01103 0.01308 Eigenvalues --- 0.01484 0.02013 0.02122 0.02274 0.02703 Eigenvalues --- 0.02971 0.03225 0.03303 0.03691 0.03985 Eigenvalues --- 0.04715 0.05086 0.05149 0.05373 0.05549 Eigenvalues --- 0.06311 0.06579 0.06857 0.07845 0.08350 Eigenvalues --- 0.08446 0.08517 0.08566 0.08967 0.10241 Eigenvalues --- 0.11443 0.12040 0.12748 0.14078 0.15631 Eigenvalues --- 0.15817 0.19068 0.20960 0.24997 0.25016 Eigenvalues --- 0.27637 0.30386 0.31146 0.31572 0.32195 Eigenvalues --- 0.32477 0.32719 0.32729 0.33123 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34289 0.34311 Eigenvalues --- 0.34808 0.35446 0.36659 0.42908 0.47548 Eigenvalues --- 0.56397 0.87393 0.964621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12486 -0.00178 0.00443 -0.00147 0.01423 R6 R7 R8 R9 R10 1 0.20261 0.18110 0.00274 -0.00437 0.00952 R11 R12 R13 R14 R15 1 0.00962 -0.00530 -0.05145 -0.15834 -0.00648 R16 R17 R18 R19 R20 1 -0.05081 -0.15210 -0.00521 -0.00130 -0.01998 R21 R22 R23 R24 R25 1 -0.00221 -0.00397 0.00171 0.07303 0.00097 R26 R27 A1 A2 A3 1 0.46861 0.41820 0.06205 0.01735 0.00737 A4 A5 A6 A7 A8 1 0.05623 0.01634 0.00637 0.13954 0.12444 A9 A10 A11 A12 A13 1 -0.01751 -0.00705 0.02568 -0.01862 -0.00883 A14 A15 A16 A17 A18 1 0.02162 -0.01329 -0.02541 -0.01332 -0.06780 A19 A20 A21 A22 A23 1 -0.00129 0.01995 0.02278 -0.03171 -0.00668 A24 A25 A26 A27 A28 1 -0.05427 -0.00170 0.01786 0.02030 0.00185 A29 A30 A31 A32 A33 1 -0.01080 0.01412 -0.00463 -0.00013 -0.00191 A34 A35 A36 A37 A38 1 0.00807 -0.00510 0.00095 -0.00519 0.00524 A39 A40 A41 A42 A43 1 -0.00520 0.00774 0.01378 -0.02318 0.01644 A44 A45 A46 A47 A48 1 0.00554 -0.02472 -0.01957 -0.11511 -0.03577 A49 A50 A51 A52 A53 1 -0.01798 -0.10252 -0.03197 -0.03190 -0.03294 A54 A55 A56 A57 D1 1 -0.04237 -0.03843 -0.02313 -0.03134 -0.01604 D2 D3 D4 D5 D6 1 -0.17647 0.16422 0.00378 0.09801 -0.10962 D7 D8 D9 D10 D11 1 -0.04425 -0.04848 0.14199 0.13775 -0.08761 D12 D13 D14 D15 D16 1 0.09754 0.03787 -0.00115 -0.12843 -0.16745 D17 D18 D19 D20 D21 1 -0.01731 -0.02473 -0.02593 0.01181 0.01852 D22 D23 D24 D25 D26 1 0.02405 0.06799 0.07137 -0.06570 -0.03518 D27 D28 D29 D30 D31 1 0.00443 -0.00609 -0.00717 0.04029 0.02976 D32 D33 D34 D35 D36 1 0.02868 -0.07806 -0.08858 -0.08966 0.06021 D37 D38 D39 D40 D41 1 0.04691 -0.00806 -0.02135 0.11009 0.09680 D42 D43 D44 D45 D46 1 0.02324 0.01823 0.00973 -0.01609 -0.02110 D47 D48 D49 D50 D51 1 -0.02960 0.08626 0.08126 0.07276 -0.05189 D52 D53 D54 D55 D56 1 -0.07238 0.01687 -0.00362 -0.08492 -0.10541 D57 D58 D59 D60 D61 1 0.00090 0.00576 0.01205 -0.01174 -0.00688 D62 D63 D64 D65 D66 1 -0.00060 -0.00499 -0.00013 0.00615 -0.00726 D67 D68 D69 D70 D71 1 0.01010 -0.01740 -0.00004 -0.13988 0.04037 D72 D73 D74 D75 D76 1 0.12312 -0.03731 -0.00072 -0.01399 -0.01822 D77 D78 D79 D80 D81 1 -0.01016 0.00296 -0.00699 -0.02828 -0.01517 D82 D83 D84 D85 D86 1 -0.02512 -0.01177 0.00134 -0.00860 0.01057 D87 D88 D89 D90 D91 1 -0.02845 0.00820 -0.00464 0.00618 0.02518 D92 D93 D94 D95 D96 1 0.01235 0.02317 0.00911 -0.00373 0.00709 D97 D98 D99 D100 D101 1 -0.01311 -0.02363 -0.02471 0.05088 0.03759 D102 D103 D104 D105 D106 1 0.03967 0.03467 0.02617 -0.04335 -0.06384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07488 -0.12486 0.00002 -0.07355 2 R2 0.01889 -0.00178 0.00012 0.00233 3 R3 0.00654 0.00443 -0.00027 0.00822 4 R4 0.01506 -0.00147 0.00021 0.01103 5 R5 0.00603 0.01423 -0.00026 0.01308 6 R6 0.13802 0.20261 -0.00006 0.01484 7 R7 0.13656 0.18110 -0.00002 0.02013 8 R8 -0.02803 0.00274 0.00003 0.02122 9 R9 -0.02865 -0.00437 -0.00002 0.02274 10 R10 -0.00831 0.00952 -0.00003 0.02703 11 R11 -0.00831 0.00962 -0.00007 0.02971 12 R12 0.00726 -0.00530 -0.00005 0.03225 13 R13 0.04045 -0.05145 0.00009 0.03303 14 R14 0.04466 -0.15834 0.00005 0.03691 15 R15 0.00726 -0.00648 0.00001 0.03985 16 R16 0.03875 -0.05081 -0.00006 0.04715 17 R17 0.04292 -0.15210 -0.00002 0.05086 18 R18 0.00975 -0.00521 -0.00009 0.05149 19 R19 0.00892 -0.00130 0.00009 0.05373 20 R20 0.02783 -0.01998 -0.00004 0.05549 21 R21 0.00898 -0.00221 -0.00008 0.06311 22 R22 0.00973 -0.00397 0.00006 0.06579 23 R23 -0.00277 0.00171 0.00006 0.06857 24 R24 -0.02707 0.07303 0.00001 0.07845 25 R25 -0.00274 0.00097 0.00010 0.08350 26 R26 -0.21717 0.46861 0.00000 0.08446 27 R27 -0.19477 0.41820 0.00005 0.08517 28 A1 -0.05810 0.06205 0.00007 0.08566 29 A2 -0.02055 0.01735 0.00011 0.08967 30 A3 -0.01289 0.00737 0.00023 0.10241 31 A4 -0.06700 0.05623 -0.00027 0.11443 32 A5 -0.01868 0.01634 -0.00017 0.12040 33 A6 -0.00765 0.00637 0.00026 0.12748 34 A7 -0.16496 0.13954 0.00011 0.14078 35 A8 -0.15332 0.12444 0.00005 0.15631 36 A9 0.01203 -0.01751 -0.00002 0.15817 37 A10 0.01398 -0.00705 -0.00009 0.19068 38 A11 0.01024 0.02568 -0.00003 0.20960 39 A12 -0.02423 -0.01862 -0.00001 0.24997 40 A13 0.01324 -0.00883 -0.00009 0.25016 41 A14 0.01045 0.02162 -0.00008 0.27637 42 A15 -0.02378 -0.01329 -0.00010 0.30386 43 A16 0.01526 -0.02541 -0.00002 0.31146 44 A17 0.04530 -0.01332 0.00004 0.31572 45 A18 0.10231 -0.06780 -0.00003 0.32195 46 A19 -0.01115 -0.00129 -0.00003 0.32477 47 A20 -0.00861 0.01995 0.00002 0.32719 48 A21 -0.04562 0.02278 0.00000 0.32729 49 A22 0.03708 -0.03171 0.00003 0.33123 50 A23 0.03330 -0.00668 0.00002 0.34048 51 A24 0.09237 -0.05427 0.00002 0.34057 52 A25 -0.01146 -0.00170 -0.00003 0.34285 53 A26 -0.01213 0.01786 0.00003 0.34285 54 A27 -0.04274 0.02030 0.00000 0.34289 55 A28 0.00330 0.00185 -0.00001 0.34311 56 A29 0.00640 -0.01080 -0.00004 0.34808 57 A30 -0.02348 0.01412 -0.00004 0.35446 58 A31 -0.00076 -0.00463 0.00008 0.36659 59 A32 0.00790 -0.00013 -0.00016 0.42908 60 A33 0.00805 -0.00191 0.00015 0.47548 61 A34 -0.02502 0.00807 -0.00013 0.56397 62 A35 0.00642 -0.00510 0.00001 0.87393 63 A36 0.00425 0.00095 -0.00005 0.96462 64 A37 0.00849 -0.00519 0.000001000.00000 65 A38 0.00839 0.00524 0.000001000.00000 66 A39 -0.00108 -0.00520 0.000001000.00000 67 A40 -0.00312 0.00774 0.000001000.00000 68 A41 -0.01636 0.01378 0.000001000.00000 69 A42 0.02236 -0.02318 0.000001000.00000 70 A43 -0.01817 0.01644 0.000001000.00000 71 A44 -0.00205 0.00554 0.000001000.00000 72 A45 0.02320 -0.02472 0.000001000.00000 73 A46 -0.01265 -0.01957 0.000001000.00000 74 A47 0.17378 -0.11511 0.000001000.00000 75 A48 0.01185 -0.03577 0.000001000.00000 76 A49 0.00849 -0.01798 0.000001000.00000 77 A50 0.16324 -0.10252 0.000001000.00000 78 A51 0.00218 -0.03197 0.000001000.00000 79 A52 0.00841 -0.03190 0.000001000.00000 80 A53 0.04839 -0.03294 0.000001000.00000 81 A54 0.11003 -0.04237 0.000001000.00000 82 A55 0.02622 -0.03843 0.000001000.00000 83 A56 0.04002 -0.02313 0.000001000.00000 84 A57 0.10049 -0.03134 0.000001000.00000 85 D1 0.00227 -0.01604 0.000001000.00000 86 D2 0.19191 -0.17647 0.000001000.00000 87 D3 -0.18994 0.16422 0.000001000.00000 88 D4 -0.00030 0.00378 0.000001000.00000 89 D5 -0.10370 0.09801 0.000001000.00000 90 D6 0.11627 -0.10962 0.000001000.00000 91 D7 -0.00237 -0.04425 0.000001000.00000 92 D8 0.00402 -0.04848 0.000001000.00000 93 D9 -0.19661 0.14199 0.000001000.00000 94 D10 -0.19023 0.13775 0.000001000.00000 95 D11 0.11983 -0.08761 0.000001000.00000 96 D12 -0.09886 0.09754 0.000001000.00000 97 D13 0.00283 0.03787 0.000001000.00000 98 D14 -0.00435 -0.00115 0.000001000.00000 99 D15 0.19956 -0.12843 0.000001000.00000 100 D16 0.19238 -0.16745 0.000001000.00000 101 D17 0.00140 -0.01731 0.000001000.00000 102 D18 0.02689 -0.02473 0.000001000.00000 103 D19 0.02474 -0.02593 0.000001000.00000 104 D20 -0.00627 0.01181 0.000001000.00000 105 D21 -0.03401 0.01852 0.000001000.00000 106 D22 -0.03779 0.02405 0.000001000.00000 107 D23 0.00410 0.06799 0.000001000.00000 108 D24 -0.00093 0.07137 0.000001000.00000 109 D25 -0.00423 -0.06570 0.000001000.00000 110 D26 0.00115 -0.03518 0.000001000.00000 111 D27 0.01244 0.00443 0.000001000.00000 112 D28 0.01681 -0.00609 0.000001000.00000 113 D29 0.01672 -0.00717 0.000001000.00000 114 D30 -0.03203 0.04029 0.000001000.00000 115 D31 -0.02766 0.02976 0.000001000.00000 116 D32 -0.02775 0.02868 0.000001000.00000 117 D33 0.14956 -0.07806 0.000001000.00000 118 D34 0.15394 -0.08858 0.000001000.00000 119 D35 0.15385 -0.08966 0.000001000.00000 120 D36 -0.08395 0.06021 0.000001000.00000 121 D37 -0.06255 0.04691 0.000001000.00000 122 D38 0.00374 -0.00806 0.000001000.00000 123 D39 0.02514 -0.02135 0.000001000.00000 124 D40 -0.18562 0.11009 0.000001000.00000 125 D41 -0.16423 0.09680 0.000001000.00000 126 D42 -0.03661 0.02324 0.000001000.00000 127 D43 -0.03713 0.01823 0.000001000.00000 128 D44 -0.03261 0.00973 0.000001000.00000 129 D45 0.02624 -0.01609 0.000001000.00000 130 D46 0.02572 -0.02110 0.000001000.00000 131 D47 0.03023 -0.02960 0.000001000.00000 132 D48 -0.15534 0.08626 0.000001000.00000 133 D49 -0.15586 0.08126 0.000001000.00000 134 D50 -0.15134 0.07276 0.000001000.00000 135 D51 0.08402 -0.05189 0.000001000.00000 136 D52 0.10595 -0.07238 0.000001000.00000 137 D53 -0.02387 0.01687 0.000001000.00000 138 D54 -0.00194 -0.00362 0.000001000.00000 139 D55 0.16459 -0.08492 0.000001000.00000 140 D56 0.18652 -0.10541 0.000001000.00000 141 D57 0.00037 0.00090 0.000001000.00000 142 D58 0.00250 0.00576 0.000001000.00000 143 D59 -0.00584 0.01205 0.000001000.00000 144 D60 0.00711 -0.01174 0.000001000.00000 145 D61 0.00924 -0.00688 0.000001000.00000 146 D62 0.00090 -0.00060 0.000001000.00000 147 D63 -0.00108 -0.00499 0.000001000.00000 148 D64 0.00106 -0.00013 0.000001000.00000 149 D65 -0.00728 0.00615 0.000001000.00000 150 D66 0.00093 -0.00726 0.000001000.00000 151 D67 -0.01837 0.01010 0.000001000.00000 152 D68 0.01969 -0.01740 0.000001000.00000 153 D69 0.00039 -0.00004 0.000001000.00000 154 D70 0.19383 -0.13988 0.000001000.00000 155 D71 0.00162 0.04037 0.000001000.00000 156 D72 -0.19042 0.12312 0.000001000.00000 157 D73 -0.00078 -0.03731 0.000001000.00000 158 D74 0.00114 -0.00072 0.000001000.00000 159 D75 0.01300 -0.01399 0.000001000.00000 160 D76 0.01938 -0.01822 0.000001000.00000 161 D77 0.00756 -0.01016 0.000001000.00000 162 D78 0.00792 0.00296 0.000001000.00000 163 D79 0.02698 -0.00699 0.000001000.00000 164 D80 0.00598 -0.02828 0.000001000.00000 165 D81 0.00634 -0.01517 0.000001000.00000 166 D82 0.02540 -0.02512 0.000001000.00000 167 D83 -0.01396 -0.01177 0.000001000.00000 168 D84 -0.01360 0.00134 0.000001000.00000 169 D85 0.00546 -0.00860 0.000001000.00000 170 D86 0.00708 0.01057 0.000001000.00000 171 D87 -0.00009 -0.02845 0.000001000.00000 172 D88 -0.01117 0.00820 0.000001000.00000 173 D89 -0.01045 -0.00464 0.000001000.00000 174 D90 -0.02896 0.00618 0.000001000.00000 175 D91 -0.01847 0.02518 0.000001000.00000 176 D92 -0.01775 0.01235 0.000001000.00000 177 D93 -0.03626 0.02317 0.000001000.00000 178 D94 0.00571 0.00911 0.000001000.00000 179 D95 0.00643 -0.00373 0.000001000.00000 180 D96 -0.01208 0.00709 0.000001000.00000 181 D97 0.00061 -0.01311 0.000001000.00000 182 D98 0.00499 -0.02363 0.000001000.00000 183 D99 0.00490 -0.02471 0.000001000.00000 184 D100 -0.07250 0.05088 0.000001000.00000 185 D101 -0.05110 0.03759 0.000001000.00000 186 D102 -0.02208 0.03967 0.000001000.00000 187 D103 -0.02260 0.03467 0.000001000.00000 188 D104 -0.01809 0.02617 0.000001000.00000 189 D105 0.06640 -0.04335 0.000001000.00000 190 D106 0.08832 -0.06384 0.000001000.00000 RFO step: Lambda0=4.000213508D-09 Lambda=-2.87666335D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424171 RMS(Int)= 0.00003233 Iteration 2 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66133 -0.00013 0.00000 0.00014 0.00014 2.66147 R2 2.06517 0.00003 0.00000 -0.00021 -0.00020 2.06496 R3 2.81330 0.00006 0.00000 -0.00016 -0.00016 2.81314 R4 2.06584 -0.00003 0.00000 -0.00012 -0.00012 2.06572 R5 2.81518 -0.00008 0.00000 -0.00005 -0.00005 2.81512 R6 4.54894 -0.00021 0.00000 -0.00739 -0.00739 4.54156 R7 4.53324 -0.00003 0.00000 -0.00746 -0.00746 4.52579 R8 2.66306 -0.00003 0.00000 0.00001 0.00001 2.66307 R9 2.66213 -0.00002 0.00000 -0.00022 -0.00022 2.66192 R10 2.30648 0.00000 0.00000 -0.00008 -0.00008 2.30641 R11 2.30643 -0.00002 0.00000 -0.00009 -0.00009 2.30633 R12 2.08292 0.00001 0.00000 0.00001 0.00001 2.08293 R13 2.81684 -0.00012 0.00000 -0.00012 -0.00012 2.81672 R14 2.63174 -0.00002 0.00000 0.00005 0.00006 2.63179 R15 2.08331 -0.00001 0.00000 0.00003 0.00003 2.08334 R16 2.81730 -0.00007 0.00000 0.00021 0.00021 2.81751 R17 2.63264 -0.00007 0.00000 0.00028 0.00028 2.63292 R18 2.12094 -0.00001 0.00000 -0.00002 -0.00002 2.12091 R19 2.12821 -0.00002 0.00000 0.00007 0.00007 2.12828 R20 2.87823 -0.00002 0.00000 0.00000 -0.00001 2.87823 R21 2.12782 0.00002 0.00000 0.00017 0.00017 2.12799 R22 2.12119 -0.00005 0.00000 -0.00011 -0.00011 2.12107 R23 2.07980 0.00002 0.00000 0.00001 0.00001 2.07980 R24 2.64072 -0.00002 0.00000 0.00015 0.00015 2.64087 R25 2.07981 0.00002 0.00000 0.00001 0.00001 2.07982 R26 4.09936 -0.00017 0.00000 0.00046 0.00046 4.09982 R27 4.07894 0.00007 0.00000 -0.00194 -0.00194 4.07700 A1 2.20218 -0.00004 0.00000 -0.00006 -0.00007 2.20211 A2 1.86831 -0.00003 0.00000 -0.00009 -0.00008 1.86823 A3 2.10396 0.00006 0.00000 0.00250 0.00249 2.10646 A4 2.20148 -0.00002 0.00000 0.00015 0.00015 2.20163 A5 1.86689 0.00003 0.00000 -0.00018 -0.00018 1.86671 A6 2.10198 0.00000 0.00000 -0.00011 -0.00011 2.10186 A7 1.12194 0.00001 0.00000 0.00341 0.00341 1.12535 A8 1.11882 0.00005 0.00000 0.00227 0.00227 1.12109 A9 1.88449 -0.00007 0.00000 -0.00031 -0.00029 1.88420 A10 1.90239 0.00003 0.00000 0.00024 0.00020 1.90259 A11 2.35264 0.00002 0.00000 -0.00020 -0.00026 2.35238 A12 2.02815 -0.00005 0.00000 -0.00005 -0.00012 2.02803 A13 1.90269 0.00005 0.00000 0.00030 0.00027 1.90295 A14 2.35149 0.00002 0.00000 -0.00013 -0.00018 2.35131 A15 2.02889 -0.00007 0.00000 0.00007 0.00002 2.02892 A16 1.42585 -0.00002 0.00000 0.00113 0.00114 1.42699 A17 1.44385 0.00007 0.00000 -0.00196 -0.00196 1.44189 A18 2.16090 -0.00011 0.00000 0.00002 0.00001 2.16092 A19 2.02968 0.00001 0.00000 0.00044 0.00044 2.03012 A20 2.09472 0.00002 0.00000 -0.00022 -0.00022 2.09450 A21 2.09224 0.00000 0.00000 0.00016 0.00016 2.09240 A22 1.42161 0.00003 0.00000 -0.00017 -0.00017 1.42144 A23 1.44965 0.00004 0.00000 0.00095 0.00095 1.45060 A24 2.16505 -0.00015 0.00000 -0.00083 -0.00083 2.16422 A25 2.02881 0.00000 0.00000 -0.00073 -0.00073 2.02807 A26 2.09285 0.00003 0.00000 0.00025 0.00025 2.09309 A27 2.09257 0.00001 0.00000 0.00039 0.00040 2.09296 A28 1.92214 -0.00003 0.00000 0.00026 0.00026 1.92240 A29 1.87470 0.00003 0.00000 -0.00006 -0.00006 1.87464 A30 1.98186 -0.00001 0.00000 -0.00026 -0.00026 1.98160 A31 1.85768 0.00000 0.00000 -0.00008 -0.00008 1.85760 A32 1.91908 0.00002 0.00000 0.00028 0.00028 1.91935 A33 1.90367 -0.00001 0.00000 -0.00015 -0.00015 1.90352 A34 1.98142 0.00005 0.00000 0.00050 0.00050 1.98193 A35 1.87609 -0.00003 0.00000 -0.00022 -0.00022 1.87587 A36 1.92131 -0.00001 0.00000 -0.00012 -0.00012 1.92119 A37 1.90394 0.00001 0.00000 -0.00006 -0.00006 1.90388 A38 1.91875 -0.00003 0.00000 -0.00007 -0.00007 1.91868 A39 1.85767 0.00001 0.00000 -0.00007 -0.00007 1.85760 A40 2.10761 -0.00003 0.00000 0.00002 0.00002 2.10763 A41 2.06279 0.00006 0.00000 0.00034 0.00034 2.06313 A42 2.10021 -0.00002 0.00000 -0.00032 -0.00032 2.09989 A43 2.06317 -0.00003 0.00000 -0.00017 -0.00018 2.06300 A44 2.10701 0.00003 0.00000 0.00031 0.00031 2.10732 A45 2.10019 0.00000 0.00000 -0.00007 -0.00007 2.10012 A46 1.87728 0.00004 0.00000 -0.00007 -0.00007 1.87721 A47 1.54854 -0.00004 0.00000 -0.00414 -0.00414 1.54440 A48 1.73954 0.00002 0.00000 0.00000 0.00001 1.73955 A49 1.87717 0.00001 0.00000 0.00031 0.00030 1.87747 A50 1.54972 -0.00004 0.00000 -0.00305 -0.00305 1.54667 A51 1.74715 0.00003 0.00000 0.00357 0.00357 1.75072 A52 1.71010 -0.00001 0.00000 -0.00018 -0.00018 1.70992 A53 1.65123 0.00010 0.00000 0.00013 0.00013 1.65136 A54 1.69177 -0.00014 0.00000 -0.00091 -0.00090 1.69087 A55 1.71009 0.00003 0.00000 0.00138 0.00138 1.71147 A56 1.65478 0.00003 0.00000 0.00038 0.00038 1.65516 A57 1.69447 -0.00015 0.00000 -0.00147 -0.00147 1.69299 D1 -0.00690 0.00004 0.00000 -0.00519 -0.00518 -0.01208 D2 -2.65039 0.00003 0.00000 -0.00484 -0.00484 -2.65523 D3 2.64568 0.00005 0.00000 0.00045 0.00045 2.64612 D4 0.00218 0.00004 0.00000 0.00079 0.00079 0.00298 D5 -1.93647 -0.00001 0.00000 0.00330 0.00330 -1.93317 D6 1.75374 0.00001 0.00000 -0.00225 -0.00226 1.75148 D7 0.00059 0.00001 0.00000 0.00460 0.00460 0.00519 D8 -3.13974 0.00018 0.00000 0.02522 0.02522 -3.11452 D9 2.68624 -0.00001 0.00000 0.00905 0.00906 2.69529 D10 -0.45410 0.00016 0.00000 0.02967 0.02967 -0.42442 D11 1.93707 -0.00003 0.00000 -0.00194 -0.00194 1.93513 D12 -1.76312 -0.00001 0.00000 -0.00233 -0.00233 -1.76545 D13 -0.00428 -0.00008 0.00000 -0.00595 -0.00595 -0.01023 D14 3.11998 0.00012 0.00000 0.01303 0.01303 3.13301 D15 -2.68189 -0.00009 0.00000 -0.00572 -0.00572 -2.68761 D16 0.44237 0.00011 0.00000 0.01326 0.01326 0.45562 D17 -2.20899 0.00004 0.00000 0.00457 0.00457 -2.20442 D18 2.01422 0.00004 0.00000 0.00391 0.00391 2.01813 D19 -0.10216 0.00002 0.00000 0.00509 0.00509 -0.09706 D20 2.21661 0.00002 0.00000 0.00293 0.00293 2.21954 D21 -2.00792 0.00000 0.00000 0.00198 0.00198 -2.00594 D22 0.11409 0.00001 0.00000 0.00293 0.00292 0.11701 D23 -0.00328 -0.00006 0.00000 -0.00833 -0.00833 -0.01161 D24 3.13732 -0.00020 0.00000 -0.02464 -0.02464 3.11268 D25 0.00464 0.00009 0.00000 0.00883 0.00883 0.01347 D26 -3.12322 -0.00007 0.00000 -0.00620 -0.00620 -3.12942 D27 0.54700 0.00001 0.00000 0.00268 0.00268 0.54968 D28 2.56317 0.00001 0.00000 0.00269 0.00269 2.56587 D29 -1.61372 0.00001 0.00000 0.00230 0.00230 -1.61141 D30 -0.79637 -0.00001 0.00000 0.00254 0.00254 -0.79383 D31 1.21980 0.00000 0.00000 0.00256 0.00256 1.22236 D32 -2.95709 0.00000 0.00000 0.00216 0.00216 -2.95492 D33 2.72871 -0.00007 0.00000 0.00154 0.00154 2.73025 D34 -1.53830 -0.00007 0.00000 0.00155 0.00155 -1.53675 D35 0.56800 -0.00007 0.00000 0.00116 0.00116 0.56916 D36 -1.78044 0.00005 0.00000 -0.00206 -0.00206 -1.78250 D37 1.19198 0.00008 0.00000 -0.00185 -0.00185 1.19013 D38 -0.02237 -0.00004 0.00000 -0.00063 -0.00063 -0.02300 D39 2.95005 -0.00001 0.00000 -0.00042 -0.00042 2.94962 D40 2.72139 0.00003 0.00000 0.00055 0.00055 2.72194 D41 -0.58938 0.00006 0.00000 0.00076 0.00076 -0.58862 D42 1.62933 -0.00008 0.00000 0.00262 0.00262 1.63195 D43 -2.54652 -0.00006 0.00000 0.00271 0.00271 -2.54381 D44 -0.53001 -0.00007 0.00000 0.00244 0.00243 -0.52758 D45 2.97117 -0.00003 0.00000 0.00311 0.00311 2.97428 D46 -1.20467 -0.00001 0.00000 0.00320 0.00320 -1.20148 D47 0.81183 -0.00002 0.00000 0.00292 0.00292 0.81476 D48 -0.56094 0.00007 0.00000 0.00291 0.00291 -0.55803 D49 1.54640 0.00009 0.00000 0.00300 0.00300 1.54939 D50 -2.72028 0.00008 0.00000 0.00272 0.00272 -2.71755 D51 -1.20191 -0.00004 0.00000 -0.00215 -0.00215 -1.20406 D52 1.76894 -0.00001 0.00000 -0.00171 -0.00171 1.76723 D53 -2.95550 0.00001 0.00000 -0.00153 -0.00153 -2.95703 D54 0.01534 0.00004 0.00000 -0.00108 -0.00108 0.01426 D55 0.59097 -0.00009 0.00000 -0.00110 -0.00110 0.58987 D56 -2.72138 -0.00006 0.00000 -0.00065 -0.00065 -2.72203 D57 -0.00509 -0.00002 0.00000 -0.00281 -0.00281 -0.00790 D58 -2.09667 -0.00002 0.00000 -0.00281 -0.00281 -2.09948 D59 2.15565 -0.00002 0.00000 -0.00265 -0.00265 2.15299 D60 -2.16747 0.00001 0.00000 -0.00318 -0.00318 -2.17064 D61 2.02414 0.00002 0.00000 -0.00318 -0.00318 2.02096 D62 -0.00673 0.00002 0.00000 -0.00302 -0.00302 -0.00975 D63 2.08481 0.00001 0.00000 -0.00316 -0.00315 2.08165 D64 -0.00677 0.00001 0.00000 -0.00316 -0.00316 -0.00993 D65 -2.03764 0.00001 0.00000 -0.00300 -0.00300 -2.04064 D66 -0.00286 0.00001 0.00000 -0.00091 -0.00091 -0.00377 D67 -2.97440 -0.00003 0.00000 -0.00139 -0.00139 -2.97579 D68 2.97030 0.00004 0.00000 -0.00066 -0.00066 2.96964 D69 -0.00124 0.00000 0.00000 -0.00115 -0.00115 -0.00238 D70 1.76894 -0.00002 0.00000 -0.00891 -0.00891 1.76003 D71 -1.86167 -0.00001 0.00000 -0.00328 -0.00328 -1.86496 D72 -1.78159 0.00008 0.00000 0.00039 0.00039 -1.78120 D73 1.85810 0.00007 0.00000 0.00074 0.00074 1.85884 D74 -0.00575 0.00002 0.00000 -0.00334 -0.00334 -0.00909 D75 -1.95175 -0.00003 0.00000 0.00470 0.00470 -1.94705 D76 1.19110 0.00014 0.00000 0.02532 0.02532 1.21642 D77 -3.12200 -0.00002 0.00000 0.00309 0.00308 -3.11892 D78 1.11235 -0.00004 0.00000 0.00264 0.00264 1.11499 D79 -0.99739 -0.00004 0.00000 0.00260 0.00260 -0.99479 D80 0.93152 0.00003 0.00000 0.00475 0.00475 0.93627 D81 -1.11731 0.00000 0.00000 0.00430 0.00430 -1.11301 D82 3.05613 0.00001 0.00000 0.00427 0.00427 3.06040 D83 -1.17670 -0.00003 0.00000 0.00297 0.00297 -1.17373 D84 3.05766 -0.00006 0.00000 0.00252 0.00253 3.06018 D85 0.94792 -0.00005 0.00000 0.00249 0.00249 0.95041 D86 1.95054 -0.00006 0.00000 -0.00424 -0.00424 1.94630 D87 -1.20839 0.00014 0.00000 0.01474 0.01474 -1.19365 D88 3.13076 0.00005 0.00000 0.00363 0.00364 3.13440 D89 -1.10377 0.00006 0.00000 0.00319 0.00319 -1.10058 D90 1.00744 0.00005 0.00000 0.00342 0.00342 1.01086 D91 -0.92308 0.00001 0.00000 0.00269 0.00269 -0.92038 D92 1.12557 0.00002 0.00000 0.00225 0.00225 1.12782 D93 -3.04640 0.00001 0.00000 0.00247 0.00247 -3.04393 D94 1.18394 0.00000 0.00000 0.00227 0.00227 1.18621 D95 -3.05060 0.00001 0.00000 0.00183 0.00182 -3.04877 D96 -0.93938 0.00001 0.00000 0.00205 0.00205 -0.93734 D97 0.97089 0.00003 0.00000 0.00249 0.00248 0.97337 D98 2.98706 0.00004 0.00000 0.00250 0.00250 2.98956 D99 -1.18982 0.00004 0.00000 0.00211 0.00211 -1.18772 D100 -1.82708 0.00006 0.00000 0.00020 0.00020 -1.82688 D101 1.14534 0.00009 0.00000 0.00041 0.00041 1.14574 D102 1.20223 -0.00008 0.00000 0.00149 0.00149 1.20373 D103 -2.97361 -0.00006 0.00000 0.00158 0.00158 -2.97203 D104 -0.95711 -0.00007 0.00000 0.00131 0.00131 -0.95580 D105 -1.14962 -0.00004 0.00000 -0.00075 -0.00075 -1.15036 D106 1.82122 0.00000 0.00000 -0.00030 -0.00030 1.82093 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039473 0.001800 NO RMS Displacement 0.004239 0.001200 NO Predicted change in Energy=-1.444220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447648 -1.386866 0.196875 2 6 0 1.638463 -1.243322 -1.191126 3 1 0 0.897869 -2.190658 0.692581 4 1 0 1.272084 -1.921881 -1.965890 5 8 0 3.465232 -0.203773 -0.116790 6 6 0 2.605315 -0.732873 0.866335 7 6 0 2.917633 -0.503444 -1.379548 8 8 0 3.554574 -0.122279 -2.348331 9 8 0 2.956489 -0.584399 2.025752 10 6 0 -0.132367 -0.021354 0.784910 11 6 0 0.231130 0.233766 -1.892723 12 1 0 -0.130499 -0.241440 1.864949 13 1 0 -1.249004 -1.783508 0.254255 14 1 0 0.516180 0.225299 -2.957656 15 6 0 -1.184046 -0.698583 -0.025677 16 1 0 -2.173189 -0.237841 0.253112 17 6 0 -0.976847 -0.560551 -1.528283 18 1 0 -1.870328 -0.042568 -1.977112 19 1 0 -0.927411 -1.576598 -2.002668 20 6 0 0.467637 1.142365 0.310225 21 1 0 0.928364 1.861550 1.004336 22 6 0 0.652783 1.275026 -1.068576 23 1 0 1.258817 2.100901 -1.471015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408389 0.000000 3 H 1.092732 2.234787 0.000000 4 H 2.234864 1.093131 2.698101 0.000000 5 O 2.359818 2.360497 3.345766 3.343795 0.000000 6 C 1.488649 2.329916 2.251821 3.348544 1.409234 7 C 2.329463 1.489698 3.349605 2.250242 1.408625 8 O 3.537851 2.503467 4.536896 2.931653 2.234815 9 O 2.503068 3.538316 2.931779 4.534235 2.234767 10 C 2.169529 2.921260 2.403288 3.626484 3.713362 11 C 2.910804 2.157455 3.606406 2.394943 3.715480 12 H 2.566130 3.670502 2.496285 4.412080 4.105848 13 H 2.726271 3.273895 2.228669 3.362154 4.985706 14 H 3.663028 2.556755 4.393946 2.483017 4.117224 15 C 2.729300 3.101865 2.660179 3.360574 4.676422 16 H 3.799195 4.198274 3.665791 4.430561 5.650644 17 C 3.088227 2.723912 3.332273 2.665035 4.674577 18 H 4.188355 3.790936 4.405050 3.661515 5.652874 19 H 3.242667 2.711712 3.312564 2.226735 4.973580 20 C 2.714826 3.052276 3.382357 3.900953 3.313609 21 H 3.387309 3.868401 4.064297 4.822317 3.458060 22 C 3.052679 2.707150 3.895216 3.377709 3.317018 23 H 3.870663 3.377321 4.819638 4.053128 3.466080 6 7 8 9 10 6 C 0.000000 7 C 2.279073 0.000000 8 O 3.407051 1.220459 0.000000 9 O 1.220498 3.406484 4.438904 0.000000 10 C 2.829804 3.770914 4.839516 3.376054 0.000000 11 C 3.766105 2.832689 3.373371 4.842667 2.714209 12 H 2.953542 4.459430 5.598722 3.110140 1.102237 13 H 4.041566 4.654970 5.710298 4.718288 2.152595 14 H 4.461557 2.964535 3.118321 5.607591 3.806343 15 C 3.893086 4.323750 5.308613 4.622275 1.490543 16 H 4.843057 5.352812 6.291910 5.438378 2.120055 17 C 4.312282 3.897738 4.625834 5.301214 2.520862 18 H 5.347251 4.847067 5.438173 6.294018 3.263391 19 H 4.628520 4.040334 4.724692 5.683072 3.289600 20 C 2.897489 3.400956 4.265727 3.481254 1.392684 21 H 3.092287 3.902985 4.698184 3.337551 2.172240 22 C 3.404104 2.896413 3.465635 4.282452 2.394258 23 H 3.912357 3.089118 3.314017 4.724437 3.395372 11 12 13 14 15 11 C 0.000000 12 H 3.804825 0.000000 13 H 3.296924 2.494667 0.000000 14 H 1.102455 4.888104 4.179420 0.000000 15 C 2.521479 2.212105 1.122339 3.512951 0.000000 16 H 3.256957 2.602041 1.800890 4.213815 1.126237 17 C 1.490961 3.511718 2.178792 2.211289 1.523092 18 H 2.121228 4.222320 2.897570 2.593962 2.170124 19 H 2.152143 4.168474 2.289090 2.498557 2.178363 20 C 2.394675 2.165606 3.392745 3.394468 2.495992 21 H 3.395404 2.506874 4.311613 4.306343 3.475268 22 C 1.393281 3.393932 3.836836 2.165458 2.890798 23 H 2.172596 4.306439 4.935014 2.505891 3.986689 16 17 18 19 20 16 H 0.000000 17 C 2.169964 0.000000 18 H 2.259149 1.126082 0.000000 19 H 2.903924 1.122424 1.800831 0.000000 20 C 2.980300 2.892502 3.478800 3.832543 0.000000 21 H 3.819871 3.988805 4.510807 4.930196 1.100585 22 C 3.467239 2.497273 2.987905 3.391356 1.397488 23 H 4.496776 3.476320 3.826505 4.311176 2.171998 21 22 23 21 H 0.000000 22 C 2.171847 0.000000 23 H 2.508755 1.100592 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 -0.277279 0.703655 -1.026665 2 6 0 -0.279886 -0.704732 -1.026694 3 1 0 0.149136 1.347822 -1.799506 4 1 0 0.135072 -1.350236 -1.805199 5 8 0 -2.153546 0.004046 0.221897 6 6 0 -1.463541 1.142104 -0.241413 7 6 0 -1.471482 -1.136953 -0.244081 8 8 0 -1.952712 -2.215973 0.061951 9 8 0 -1.948364 2.222919 0.052528 10 6 0 1.304235 1.355117 0.307976 11 6 0 1.302286 -1.359003 0.286041 12 1 0 1.150125 2.441988 0.208542 13 1 0 2.356972 1.161120 -1.559582 14 1 0 1.155029 -2.446003 0.175800 15 6 0 2.401981 0.765758 -0.510150 16 1 0 3.376648 1.125753 -0.075595 17 6 0 2.397357 -0.757230 -0.527380 18 1 0 3.373755 -1.133118 -0.110948 19 1 0 2.339727 -1.127761 -1.585312 20 6 0 0.849899 0.688223 1.443054 21 1 0 0.354591 1.237466 2.258094 22 6 0 0.850992 -0.709227 1.432931 23 1 0 0.358553 -1.271228 2.240992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569298 0.8576884 0.6510028 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 422.5131809939 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= 12.490808 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.423187 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.305570 Diff=-0.882D+00 RMSDP= 0.240D-02. It= 4 PL= 0.364D-02 DiagD=F ESCF= -1.442134 Diff=-0.137D+00 RMSDP= 0.283D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= -1.402938 Diff= 0.392D-01 RMSDP= 0.119D-03. It= 6 PL= 0.663D-03 DiagD=F ESCF= -1.403299 Diff=-0.361D-03 RMSDP= 0.117D-03. It= 7 PL= 0.527D-04 DiagD=F ESCF= -1.403519 Diff=-0.219D-03 RMSDP= 0.151D-04. It= 8 PL= 0.293D-04 DiagD=F ESCF= -1.403420 Diff= 0.984D-04 RMSDP= 0.109D-04. It= 9 PL= 0.195D-04 DiagD=F ESCF= -1.403422 Diff=-0.193D-05 RMSDP= 0.185D-04. It= 10 PL= 0.704D-05 DiagD=F ESCF= -1.403426 Diff=-0.372D-05 RMSDP= 0.349D-05. It= 11 PL= 0.578D-05 DiagD=F ESCF= -1.403424 Diff= 0.158D-05 RMSDP= 0.263D-05. 3-point extrapolation. It= 12 PL= 0.429D-05 DiagD=F ESCF= -1.403424 Diff=-0.109D-06 RMSDP= 0.724D-05. It= 13 PL= 0.178D-04 DiagD=F ESCF= -1.403424 Diff=-0.419D-07 RMSDP= 0.300D-05. It= 14 PL= 0.468D-05 DiagD=F ESCF= -1.403424 Diff= 0.848D-07 RMSDP= 0.226D-05. It= 15 PL= 0.361D-05 DiagD=F ESCF= -1.403424 Diff=-0.804D-07 RMSDP= 0.704D-05. It= 16 PL= 0.681D-06 DiagD=F ESCF= -1.403425 Diff=-0.444D-06 RMSDP= 0.565D-07. It= 17 PL= 0.391D-06 DiagD=F ESCF= -1.403425 Diff= 0.338D-06 RMSDP= 0.393D-07. Energy= -0.051575913733 NIter= 18. Dipole moment= 2.301624 -0.007406 -0.758714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326489 0.000636449 -0.000219491 2 6 0.000515482 -0.000636276 0.000347187 3 1 0.000123446 0.000056358 0.000106890 4 1 0.000011614 -0.000029200 0.000067521 5 8 0.000108126 -0.000110700 0.000047764 6 6 0.000515903 -0.001098590 -0.000093719 7 6 -0.000819908 0.001119439 -0.000035270 8 8 0.000329581 -0.000333618 -0.000078728 9 8 -0.000217401 0.000448099 0.000106400 10 6 -0.000130669 -0.000086368 -0.000129710 11 6 -0.000482336 0.000444325 -0.000147386 12 1 -0.000028942 -0.000026167 -0.000001370 13 1 0.000051286 0.000008983 -0.000009985 14 1 0.000048857 -0.000042411 0.000031840 15 6 0.000028812 0.000176752 -0.000029081 16 1 0.000014542 -0.000044413 -0.000003114 17 6 0.000097548 0.000060046 0.000072560 18 1 0.000030875 0.000016153 0.000035368 19 1 -0.000015962 0.000009470 -0.000018886 20 6 0.000092348 -0.000228886 -0.000055840 21 1 0.000023132 -0.000008457 0.000010878 22 6 0.000013331 -0.000309604 0.000001876 23 1 0.000016824 -0.000021385 -0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119439 RMS 0.000295558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268502 RMS 0.000075081 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.06517 0.00197 0.00656 0.01190 0.01309 Eigenvalues --- 0.01733 0.02017 0.02109 0.02275 0.02705 Eigenvalues --- 0.03181 0.03284 0.03460 0.03769 0.03986 Eigenvalues --- 0.04704 0.05088 0.05136 0.05351 0.05557 Eigenvalues --- 0.06293 0.06569 0.06852 0.07842 0.08359 Eigenvalues --- 0.08443 0.08512 0.08578 0.08931 0.10213 Eigenvalues --- 0.11412 0.12035 0.12689 0.14072 0.15631 Eigenvalues --- 0.15816 0.19069 0.20969 0.24995 0.25026 Eigenvalues --- 0.27642 0.30388 0.31148 0.31581 0.32199 Eigenvalues --- 0.32476 0.32719 0.32729 0.33130 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34290 0.34311 Eigenvalues --- 0.34807 0.35449 0.36664 0.42869 0.47621 Eigenvalues --- 0.57121 0.87393 0.970131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12221 -0.00352 0.00309 -0.00156 0.01400 R6 R7 R8 R9 R10 1 0.20879 0.17625 0.00404 -0.00421 0.00767 R11 R12 R13 R14 R15 1 0.00757 -0.00525 -0.04545 -0.15415 -0.00569 R16 R17 R18 R19 R20 1 -0.04514 -0.14644 -0.00485 0.00018 -0.01733 R21 R22 R23 R24 R25 1 -0.00157 -0.00316 0.00119 0.07644 0.00074 R26 R27 A1 A2 A3 1 0.47948 0.41545 0.06323 0.01838 0.00614 A4 A5 A6 A7 A8 1 0.05851 0.01586 0.00402 0.14223 0.12525 A9 A10 A11 A12 A13 1 -0.01587 -0.00831 0.02386 -0.01574 -0.00938 A14 A15 A16 A17 A18 1 0.01849 -0.00910 -0.02373 -0.01770 -0.06501 A19 A20 A21 A22 A23 1 -0.00236 0.01874 0.02472 -0.03154 -0.01122 A24 A25 A26 A27 A28 1 -0.04565 -0.00158 0.01633 0.02000 0.00347 A29 A30 A31 A32 A33 1 -0.01208 0.01409 -0.00482 -0.00108 -0.00108 A34 A35 A36 A37 A38 1 0.00664 -0.00434 0.00156 -0.00564 0.00617 A39 A40 A41 A42 A43 1 -0.00557 0.00993 0.01203 -0.02330 0.01622 A44 A45 A46 A47 A48 1 0.00646 -0.02503 -0.02043 -0.11633 -0.03769 A49 A50 A51 A52 A53 1 -0.01756 -0.10361 -0.03002 -0.02937 -0.03938 A54 A55 A56 A57 D1 1 -0.03801 -0.03938 -0.02618 -0.02314 -0.01336 D2 D3 D4 D5 D6 1 -0.17172 0.17078 0.01242 0.09987 -0.11306 D7 D8 D9 D10 D11 1 -0.04086 -0.02907 0.14989 0.16167 -0.08745 D12 D13 D14 D15 D16 1 0.09609 0.01985 0.00989 -0.14604 -0.15600 D17 D18 D19 D20 D21 1 -0.02194 -0.02894 -0.03038 0.00843 0.01625 D22 D23 D24 D25 D26 1 0.02044 0.05337 0.04460 -0.04572 -0.03781 D27 D28 D29 D30 D31 1 0.00023 -0.01040 -0.01135 0.03629 0.02566 D32 D33 D34 D35 D36 1 0.02471 -0.08119 -0.09181 -0.09276 0.05572 D37 D38 D39 D40 D41 1 0.04453 -0.00920 -0.02040 0.10808 0.09688 D42 D43 D44 D45 D46 1 0.02385 0.01790 0.00970 -0.01770 -0.02365 D47 D48 D49 D50 D51 1 -0.03185 0.07958 0.07364 0.06544 -0.04796 D52 D53 D54 D55 D56 1 -0.06596 0.01564 -0.00237 -0.08133 -0.09934 D57 D58 D59 D60 D61 1 0.00741 0.01255 0.01902 -0.00661 -0.00146 D62 D63 D64 D65 D66 1 0.00501 0.00045 0.00559 0.01206 -0.00747 D67 D68 D69 D70 D71 1 0.00729 -0.01529 -0.00053 -0.13727 0.04687 D72 D73 D74 D75 D76 1 0.12760 -0.03076 0.00369 -0.00920 0.00258 D77 D78 D79 D80 D81 1 -0.01294 0.00214 -0.00934 -0.03216 -0.01707 D82 D83 D84 D85 D86 1 -0.02856 -0.01446 0.00062 -0.01086 -0.00637 D87 D88 D89 D90 D91 1 -0.01633 0.00261 -0.01096 0.00041 0.02197 D92 D93 D94 D95 D96 1 0.00840 0.01977 0.00324 -0.01033 0.00105 D97 D98 D99 D100 D101 1 -0.01783 -0.02846 -0.02941 0.04433 0.03313 D102 D103 D104 D105 D106 1 0.04067 0.03473 0.02653 -0.04103 -0.05904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07461 -0.12221 0.00020 -0.06517 2 R2 0.01876 -0.00352 0.00011 0.00197 3 R3 0.00648 0.00309 -0.00004 0.00656 4 R4 0.01490 -0.00156 -0.00008 0.01190 5 R5 0.00598 0.01400 -0.00001 0.01309 6 R6 0.14082 0.20879 -0.00032 0.01733 7 R7 0.13937 0.17625 -0.00008 0.02017 8 R8 -0.02816 0.00404 -0.00004 0.02109 9 R9 -0.02877 -0.00421 -0.00006 0.02275 10 R10 -0.00835 0.00767 0.00004 0.02705 11 R11 -0.00834 0.00757 0.00026 0.03181 12 R12 0.00722 -0.00525 -0.00020 0.03284 13 R13 0.04042 -0.04545 0.00047 0.03460 14 R14 0.04434 -0.15415 -0.00039 0.03769 15 R15 0.00723 -0.00569 -0.00007 0.03986 16 R16 0.03877 -0.04514 -0.00008 0.04704 17 R17 0.04267 -0.14644 -0.00008 0.05088 18 R18 0.00982 -0.00485 0.00001 0.05136 19 R19 0.00900 0.00018 0.00002 0.05351 20 R20 0.02797 -0.01733 0.00007 0.05557 21 R21 0.00905 -0.00157 -0.00013 0.06293 22 R22 0.00982 -0.00316 0.00000 0.06569 23 R23 -0.00276 0.00119 -0.00002 0.06852 24 R24 -0.02694 0.07644 0.00000 0.07842 25 R25 -0.00272 0.00074 0.00006 0.08359 26 R26 -0.21546 0.47948 0.00000 0.08443 27 R27 -0.19270 0.41545 0.00003 0.08512 28 A1 -0.05738 0.06323 0.00005 0.08578 29 A2 -0.02043 0.01838 0.00005 0.08931 30 A3 -0.01270 0.00614 0.00014 0.10213 31 A4 -0.06668 0.05851 -0.00016 0.11412 32 A5 -0.01877 0.01586 -0.00009 0.12035 33 A6 -0.00768 0.00402 -0.00019 0.12689 34 A7 -0.16538 0.14223 0.00011 0.14072 35 A8 -0.15354 0.12525 -0.00003 0.15631 36 A9 0.01200 -0.01587 -0.00003 0.15816 37 A10 0.01395 -0.00831 -0.00005 0.19069 38 A11 0.01040 0.02386 -0.00016 0.20969 39 A12 -0.02442 -0.01574 0.00002 0.24995 40 A13 0.01333 -0.00938 -0.00007 0.25026 41 A14 0.01054 0.01849 -0.00002 0.27642 42 A15 -0.02386 -0.00910 0.00005 0.30388 43 A16 0.01455 -0.02373 0.00003 0.31148 44 A17 0.04541 -0.01770 0.00004 0.31581 45 A18 0.10240 -0.06501 0.00005 0.32199 46 A19 -0.01119 -0.00236 0.00008 0.32476 47 A20 -0.00842 0.01874 0.00001 0.32719 48 A21 -0.04542 0.02472 0.00001 0.32729 49 A22 0.03679 -0.03154 -0.00001 0.33130 50 A23 0.03296 -0.01122 0.00001 0.34048 51 A24 0.09246 -0.04565 -0.00001 0.34057 52 A25 -0.01149 -0.00158 0.00001 0.34285 53 A26 -0.01211 0.01633 -0.00001 0.34285 54 A27 -0.04254 0.02000 -0.00001 0.34290 55 A28 0.00335 0.00347 0.00004 0.34311 56 A29 0.00639 -0.01208 0.00004 0.34807 57 A30 -0.02350 0.01409 -0.00007 0.35449 58 A31 -0.00083 -0.00482 0.00003 0.36664 59 A32 0.00792 -0.00108 -0.00031 0.42869 60 A33 0.00807 -0.00108 0.00022 0.47621 61 A34 -0.02504 0.00664 -0.00019 0.57121 62 A35 0.00642 -0.00434 -0.00003 0.87393 63 A36 0.00430 0.00156 0.00013 0.97013 64 A37 0.00848 -0.00564 0.000001000.00000 65 A38 0.00841 0.00617 0.000001000.00000 66 A39 -0.00113 -0.00557 0.000001000.00000 67 A40 -0.00306 0.00993 0.000001000.00000 68 A41 -0.01640 0.01203 0.000001000.00000 69 A42 0.02229 -0.02330 0.000001000.00000 70 A43 -0.01805 0.01622 0.000001000.00000 71 A44 -0.00209 0.00646 0.000001000.00000 72 A45 0.02306 -0.02503 0.000001000.00000 73 A46 -0.01277 -0.02043 0.000001000.00000 74 A47 0.17422 -0.11633 0.000001000.00000 75 A48 0.01116 -0.03769 0.000001000.00000 76 A49 0.00842 -0.01756 0.000001000.00000 77 A50 0.16361 -0.10361 0.000001000.00000 78 A51 0.00124 -0.03002 0.000001000.00000 79 A52 0.00798 -0.02937 0.000001000.00000 80 A53 0.04820 -0.03938 0.000001000.00000 81 A54 0.11022 -0.03801 0.000001000.00000 82 A55 0.02570 -0.03938 0.000001000.00000 83 A56 0.03978 -0.02618 0.000001000.00000 84 A57 0.10066 -0.02314 0.000001000.00000 85 D1 0.00280 -0.01336 0.000001000.00000 86 D2 0.19191 -0.17172 0.000001000.00000 87 D3 -0.18947 0.17078 0.000001000.00000 88 D4 -0.00036 0.01242 0.000001000.00000 89 D5 -0.10407 0.09987 0.000001000.00000 90 D6 0.11625 -0.11306 0.000001000.00000 91 D7 -0.00293 -0.04086 0.000001000.00000 92 D8 0.00132 -0.02907 0.000001000.00000 93 D9 -0.19722 0.14989 0.000001000.00000 94 D10 -0.19297 0.16167 0.000001000.00000 95 D11 0.12018 -0.08745 0.000001000.00000 96 D12 -0.09791 0.09609 0.000001000.00000 97 D13 0.00347 0.01985 0.000001000.00000 98 D14 -0.00568 0.00989 0.000001000.00000 99 D15 0.19957 -0.14604 0.000001000.00000 100 D16 0.19041 -0.15600 0.000001000.00000 101 D17 0.00082 -0.02194 0.000001000.00000 102 D18 0.02625 -0.02894 0.000001000.00000 103 D19 0.02412 -0.03038 0.000001000.00000 104 D20 -0.00666 0.00843 0.000001000.00000 105 D21 -0.03422 0.01625 0.000001000.00000 106 D22 -0.03788 0.02044 0.000001000.00000 107 D23 0.00495 0.05337 0.000001000.00000 108 D24 0.00198 0.04460 0.000001000.00000 109 D25 -0.00510 -0.04572 0.000001000.00000 110 D26 0.00218 -0.03781 0.000001000.00000 111 D27 0.01196 0.00023 0.000001000.00000 112 D28 0.01628 -0.01040 0.000001000.00000 113 D29 0.01621 -0.01135 0.000001000.00000 114 D30 -0.03186 0.03629 0.000001000.00000 115 D31 -0.02754 0.02566 0.000001000.00000 116 D32 -0.02761 0.02471 0.000001000.00000 117 D33 0.14934 -0.08119 0.000001000.00000 118 D34 0.15366 -0.09181 0.000001000.00000 119 D35 0.15359 -0.09276 0.000001000.00000 120 D36 -0.08325 0.05572 0.000001000.00000 121 D37 -0.06220 0.04453 0.000001000.00000 122 D38 0.00376 -0.00920 0.000001000.00000 123 D39 0.02481 -0.02040 0.000001000.00000 124 D40 -0.18516 0.10808 0.000001000.00000 125 D41 -0.16412 0.09688 0.000001000.00000 126 D42 -0.03676 0.02385 0.000001000.00000 127 D43 -0.03730 0.01790 0.000001000.00000 128 D44 -0.03282 0.00970 0.000001000.00000 129 D45 0.02548 -0.01770 0.000001000.00000 130 D46 0.02494 -0.02365 0.000001000.00000 131 D47 0.02942 -0.03185 0.000001000.00000 132 D48 -0.15547 0.07958 0.000001000.00000 133 D49 -0.15601 0.07364 0.000001000.00000 134 D50 -0.15153 0.06544 0.000001000.00000 135 D51 0.08414 -0.04796 0.000001000.00000 136 D52 0.10566 -0.06596 0.000001000.00000 137 D53 -0.02336 0.01564 0.000001000.00000 138 D54 -0.00183 -0.00237 0.000001000.00000 139 D55 0.16456 -0.08133 0.000001000.00000 140 D56 0.18609 -0.09934 0.000001000.00000 141 D57 0.00068 0.00741 0.000001000.00000 142 D58 0.00283 0.01255 0.000001000.00000 143 D59 -0.00546 0.01902 0.000001000.00000 144 D60 0.00737 -0.00661 0.000001000.00000 145 D61 0.00952 -0.00146 0.000001000.00000 146 D62 0.00123 0.00501 0.000001000.00000 147 D63 -0.00077 0.00045 0.000001000.00000 148 D64 0.00139 0.00559 0.000001000.00000 149 D65 -0.00691 0.01206 0.000001000.00000 150 D66 0.00096 -0.00747 0.000001000.00000 151 D67 -0.01794 0.00729 0.000001000.00000 152 D68 0.01939 -0.01529 0.000001000.00000 153 D69 0.00048 -0.00053 0.000001000.00000 154 D70 0.19497 -0.13727 0.000001000.00000 155 D71 0.00270 0.04687 0.000001000.00000 156 D72 -0.19073 0.12760 0.000001000.00000 157 D73 -0.00162 -0.03076 0.000001000.00000 158 D74 0.00144 0.00369 0.000001000.00000 159 D75 0.01280 -0.00920 0.000001000.00000 160 D76 0.01705 0.00258 0.000001000.00000 161 D77 0.00720 -0.01294 0.000001000.00000 162 D78 0.00772 0.00214 0.000001000.00000 163 D79 0.02666 -0.00934 0.000001000.00000 164 D80 0.00520 -0.03216 0.000001000.00000 165 D81 0.00572 -0.01707 0.000001000.00000 166 D82 0.02466 -0.02856 0.000001000.00000 167 D83 -0.01452 -0.01446 0.000001000.00000 168 D84 -0.01400 0.00062 0.000001000.00000 169 D85 0.00494 -0.01086 0.000001000.00000 170 D86 0.00718 -0.00637 0.000001000.00000 171 D87 -0.00198 -0.01633 0.000001000.00000 172 D88 -0.01153 0.00261 0.000001000.00000 173 D89 -0.01088 -0.01096 0.000001000.00000 174 D90 -0.02930 0.00041 0.000001000.00000 175 D91 -0.01869 0.02197 0.000001000.00000 176 D92 -0.01805 0.00840 0.000001000.00000 177 D93 -0.03647 0.01977 0.000001000.00000 178 D94 0.00585 0.00324 0.000001000.00000 179 D95 0.00649 -0.01033 0.000001000.00000 180 D96 -0.01193 0.00105 0.000001000.00000 181 D97 0.00022 -0.01783 0.000001000.00000 182 D98 0.00454 -0.02846 0.000001000.00000 183 D99 0.00447 -0.02941 0.000001000.00000 184 D100 -0.07207 0.04433 0.000001000.00000 185 D101 -0.05102 0.03313 0.000001000.00000 186 D102 -0.02207 0.04067 0.000001000.00000 187 D103 -0.02261 0.03473 0.000001000.00000 188 D104 -0.01813 0.02653 0.000001000.00000 189 D105 0.06643 -0.04103 0.000001000.00000 190 D106 0.08795 -0.05904 0.000001000.00000 RFO step: Lambda0=6.123476886D-07 Lambda=-2.99973132D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481072 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66147 -0.00018 0.00000 0.00011 0.00011 2.66158 R2 2.06496 -0.00001 0.00000 0.00027 0.00028 2.06524 R3 2.81314 -0.00004 0.00000 0.00044 0.00045 2.81359 R4 2.06572 -0.00001 0.00000 -0.00005 -0.00005 2.06567 R5 2.81512 0.00000 0.00000 -0.00030 -0.00030 2.81482 R6 4.54156 -0.00006 0.00000 -0.00125 -0.00124 4.54031 R7 4.52579 0.00011 0.00000 0.00334 0.00335 4.52913 R8 2.66307 0.00001 0.00000 0.00000 0.00000 2.66307 R9 2.66192 0.00005 0.00000 0.00032 0.00032 2.66223 R10 2.30641 0.00009 0.00000 0.00019 0.00019 2.30659 R11 2.30633 0.00013 0.00000 0.00022 0.00022 2.30655 R12 2.08293 0.00000 0.00000 0.00009 0.00009 2.08301 R13 2.81672 -0.00014 0.00000 -0.00024 -0.00024 2.81648 R14 2.63179 -0.00017 0.00000 0.00025 0.00025 2.63204 R15 2.08334 -0.00002 0.00000 -0.00006 -0.00006 2.08328 R16 2.81751 -0.00015 0.00000 -0.00067 -0.00067 2.81684 R17 2.63292 -0.00027 0.00000 -0.00014 -0.00013 2.63279 R18 2.12091 -0.00001 0.00000 0.00008 0.00008 2.12099 R19 2.12828 -0.00003 0.00000 -0.00011 -0.00011 2.12817 R20 2.87823 -0.00008 0.00000 -0.00031 -0.00031 2.87791 R21 2.12799 -0.00003 0.00000 -0.00003 -0.00003 2.12796 R22 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R23 2.07980 0.00001 0.00000 0.00009 0.00009 2.07989 R24 2.64087 -0.00006 0.00000 -0.00044 -0.00044 2.64043 R25 2.07982 0.00000 0.00000 0.00005 0.00005 2.07987 R26 4.09982 -0.00005 0.00000 -0.00529 -0.00530 4.09452 R27 4.07700 0.00013 0.00000 0.00247 0.00247 4.07947 A1 2.20211 0.00002 0.00000 0.00045 0.00045 2.20256 A2 1.86823 0.00003 0.00000 -0.00036 -0.00036 1.86786 A3 2.10646 -0.00008 0.00000 -0.00339 -0.00341 2.10305 A4 2.20163 -0.00004 0.00000 0.00032 0.00032 2.20195 A5 1.86671 0.00005 0.00000 0.00041 0.00042 1.86712 A6 2.10186 0.00004 0.00000 0.00056 0.00056 2.10242 A7 1.12535 0.00000 0.00000 -0.00203 -0.00203 1.12332 A8 1.12109 0.00002 0.00000 -0.00024 -0.00024 1.12085 A9 1.88420 -0.00002 0.00000 0.00001 0.00002 1.88423 A10 1.90259 -0.00001 0.00000 0.00009 0.00009 1.90268 A11 2.35238 0.00002 0.00000 0.00028 0.00026 2.35264 A12 2.02803 -0.00001 0.00000 -0.00018 -0.00021 2.02783 A13 1.90295 -0.00005 0.00000 -0.00013 -0.00014 1.90281 A14 2.35131 0.00008 0.00000 0.00054 0.00051 2.35183 A15 2.02892 -0.00003 0.00000 -0.00039 -0.00042 2.02850 A16 1.42699 -0.00003 0.00000 -0.00115 -0.00115 1.42584 A17 1.44189 0.00011 0.00000 0.00462 0.00462 1.44651 A18 2.16092 -0.00009 0.00000 -0.00252 -0.00253 2.15838 A19 2.03012 0.00000 0.00000 -0.00077 -0.00077 2.02935 A20 2.09450 0.00004 0.00000 -0.00019 -0.00019 2.09431 A21 2.09240 -0.00003 0.00000 0.00050 0.00050 2.09290 A22 1.42144 0.00002 0.00000 0.00118 0.00118 1.42262 A23 1.45060 0.00005 0.00000 -0.00052 -0.00052 1.45008 A24 2.16422 -0.00014 0.00000 -0.00158 -0.00158 2.16264 A25 2.02807 0.00001 0.00000 0.00082 0.00082 2.02890 A26 2.09309 0.00002 0.00000 0.00020 0.00020 2.09330 A27 2.09296 0.00000 0.00000 -0.00051 -0.00051 2.09246 A28 1.92240 -0.00003 0.00000 -0.00087 -0.00086 1.92154 A29 1.87464 0.00002 0.00000 0.00051 0.00051 1.87515 A30 1.98160 0.00001 0.00000 0.00053 0.00053 1.98213 A31 1.85760 0.00000 0.00000 0.00003 0.00003 1.85762 A32 1.91935 0.00000 0.00000 -0.00037 -0.00037 1.91898 A33 1.90352 -0.00001 0.00000 0.00017 0.00017 1.90369 A34 1.98193 0.00001 0.00000 -0.00020 -0.00021 1.98172 A35 1.87587 -0.00002 0.00000 -0.00011 -0.00010 1.87577 A36 1.92119 0.00000 0.00000 0.00016 0.00016 1.92135 A37 1.90388 0.00001 0.00000 -0.00014 -0.00014 1.90374 A38 1.91868 -0.00001 0.00000 0.00026 0.00026 1.91895 A39 1.85760 0.00001 0.00000 0.00003 0.00003 1.85763 A40 2.10763 -0.00002 0.00000 -0.00033 -0.00033 2.10730 A41 2.06313 0.00002 0.00000 0.00008 0.00008 2.06321 A42 2.09989 0.00001 0.00000 0.00038 0.00038 2.10027 A43 2.06300 0.00003 0.00000 0.00014 0.00014 2.06313 A44 2.10732 -0.00003 0.00000 -0.00024 -0.00024 2.10708 A45 2.10012 0.00000 0.00000 0.00020 0.00020 2.10032 A46 1.87721 0.00000 0.00000 0.00044 0.00043 1.87764 A47 1.54440 0.00000 0.00000 0.00180 0.00180 1.54621 A48 1.73955 0.00008 0.00000 0.00444 0.00444 1.74399 A49 1.87747 0.00000 0.00000 -0.00017 -0.00018 1.87729 A50 1.54667 0.00000 0.00000 0.00062 0.00063 1.54730 A51 1.75072 -0.00011 0.00000 -0.00333 -0.00333 1.74739 A52 1.70992 -0.00002 0.00000 0.00192 0.00192 1.71184 A53 1.65136 0.00009 0.00000 0.00180 0.00180 1.65316 A54 1.69087 -0.00009 0.00000 -0.00240 -0.00240 1.68847 A55 1.71147 0.00000 0.00000 -0.00098 -0.00097 1.71050 A56 1.65516 0.00005 0.00000 0.00116 0.00116 1.65632 A57 1.69299 -0.00012 0.00000 -0.00145 -0.00145 1.69154 D1 -0.01208 0.00002 0.00000 0.00886 0.00886 -0.00322 D2 -2.65523 -0.00010 0.00000 0.00605 0.00605 -2.64918 D3 2.64612 -0.00009 0.00000 0.00088 0.00088 2.64700 D4 0.00298 -0.00021 0.00000 -0.00193 -0.00193 0.00104 D5 -1.93317 0.00000 0.00000 -0.00206 -0.00205 -1.93521 D6 1.75148 0.00008 0.00000 0.00597 0.00597 1.75745 D7 0.00519 0.00015 0.00000 0.00076 0.00076 0.00595 D8 -3.11452 -0.00018 0.00000 -0.01057 -0.01058 -3.12511 D9 2.69529 0.00008 0.00000 -0.00548 -0.00546 2.68983 D10 -0.42442 -0.00024 0.00000 -0.01681 -0.01680 -0.44122 D11 1.93513 -0.00001 0.00000 0.00035 0.00034 1.93547 D12 -1.76545 0.00013 0.00000 0.00345 0.00345 -1.76200 D13 -0.01023 0.00020 0.00000 0.00251 0.00252 -0.00771 D14 3.13301 -0.00016 0.00000 -0.01035 -0.01035 3.12265 D15 -2.68761 0.00012 0.00000 -0.00003 -0.00003 -2.68764 D16 0.45562 -0.00025 0.00000 -0.01289 -0.01289 0.44273 D17 -2.20442 -0.00003 0.00000 -0.00778 -0.00778 -2.21220 D18 2.01813 -0.00001 0.00000 -0.00617 -0.00616 2.01197 D19 -0.09706 -0.00002 0.00000 -0.00939 -0.00938 -0.10645 D20 2.21954 -0.00002 0.00000 -0.00507 -0.00507 2.21447 D21 -2.00594 -0.00002 0.00000 -0.00436 -0.00436 -2.01030 D22 0.11701 -0.00002 0.00000 -0.00579 -0.00578 0.11123 D23 -0.01161 -0.00002 0.00000 0.00082 0.00083 -0.01078 D24 3.11268 0.00024 0.00000 0.00979 0.00980 3.12248 D25 0.01347 -0.00011 0.00000 -0.00203 -0.00204 0.01143 D26 -3.12942 0.00018 0.00000 0.00816 0.00815 -3.12127 D27 0.54968 0.00000 0.00000 -0.00646 -0.00645 0.54322 D28 2.56587 0.00000 0.00000 -0.00659 -0.00659 2.55928 D29 -1.61141 0.00001 0.00000 -0.00569 -0.00569 -1.61710 D30 -0.79383 -0.00002 0.00000 -0.00781 -0.00781 -0.80164 D31 1.22236 -0.00002 0.00000 -0.00795 -0.00795 1.21441 D32 -2.95492 -0.00001 0.00000 -0.00705 -0.00705 -2.96197 D33 2.73025 -0.00005 0.00000 -0.00648 -0.00648 2.72377 D34 -1.53675 -0.00005 0.00000 -0.00662 -0.00662 -1.54337 D35 0.56916 -0.00004 0.00000 -0.00572 -0.00572 0.56344 D36 -1.78250 0.00006 0.00000 0.00565 0.00565 -1.77685 D37 1.19013 0.00009 0.00000 0.00654 0.00653 1.19666 D38 -0.02300 -0.00002 0.00000 0.00209 0.00209 -0.02092 D39 2.94962 0.00001 0.00000 0.00298 0.00297 2.95259 D40 2.72194 0.00000 0.00000 0.00059 0.00059 2.72253 D41 -0.58862 0.00003 0.00000 0.00148 0.00148 -0.58714 D42 1.63195 -0.00007 0.00000 -0.00710 -0.00710 1.62485 D43 -2.54381 -0.00006 0.00000 -0.00748 -0.00748 -2.55129 D44 -0.52758 -0.00006 0.00000 -0.00741 -0.00742 -0.53499 D45 2.97428 -0.00002 0.00000 -0.00622 -0.00623 2.96806 D46 -1.20148 -0.00002 0.00000 -0.00660 -0.00660 -1.20808 D47 0.81476 -0.00002 0.00000 -0.00654 -0.00654 0.80822 D48 -0.55803 0.00006 0.00000 -0.00477 -0.00477 -0.56281 D49 1.54939 0.00006 0.00000 -0.00516 -0.00515 1.54424 D50 -2.71755 0.00006 0.00000 -0.00509 -0.00509 -2.72264 D51 -1.20406 -0.00003 0.00000 0.00279 0.00279 -1.20127 D52 1.76723 -0.00001 0.00000 0.00339 0.00339 1.77062 D53 -2.95703 0.00003 0.00000 0.00210 0.00210 -2.95493 D54 0.01426 0.00005 0.00000 0.00270 0.00270 0.01696 D55 0.58987 -0.00005 0.00000 0.00047 0.00047 0.59033 D56 -2.72203 -0.00003 0.00000 0.00107 0.00107 -2.72096 D57 -0.00790 -0.00002 0.00000 0.00687 0.00687 -0.00103 D58 -2.09948 -0.00002 0.00000 0.00724 0.00724 -2.09224 D59 2.15299 -0.00002 0.00000 0.00713 0.00713 2.16012 D60 -2.17064 0.00001 0.00000 0.00790 0.00790 -2.16274 D61 2.02096 0.00002 0.00000 0.00827 0.00827 2.02923 D62 -0.00975 0.00001 0.00000 0.00816 0.00816 -0.00159 D63 2.08165 0.00001 0.00000 0.00798 0.00798 2.08964 D64 -0.00993 0.00001 0.00000 0.00835 0.00835 -0.00158 D65 -2.04064 0.00001 0.00000 0.00824 0.00824 -2.03240 D66 -0.00377 0.00001 0.00000 0.00127 0.00127 -0.00250 D67 -2.97579 0.00000 0.00000 0.00071 0.00072 -2.97507 D68 2.96964 0.00004 0.00000 0.00208 0.00208 2.97171 D69 -0.00238 0.00002 0.00000 0.00153 0.00153 -0.00086 D70 1.76003 0.00000 0.00000 0.00970 0.00970 1.76973 D71 -1.86496 -0.00010 0.00000 0.00172 0.00172 -1.86324 D72 -1.78120 0.00001 0.00000 0.00591 0.00591 -1.77528 D73 1.85884 -0.00010 0.00000 0.00310 0.00310 1.86194 D74 -0.00909 0.00000 0.00000 0.00675 0.00676 -0.00234 D75 -1.94705 0.00011 0.00000 -0.00138 -0.00138 -1.94843 D76 1.21642 -0.00021 0.00000 -0.01271 -0.01271 1.20371 D77 -3.11892 -0.00002 0.00000 -0.00637 -0.00637 -3.12529 D78 1.11499 -0.00004 0.00000 -0.00625 -0.00626 1.10873 D79 -0.99479 -0.00001 0.00000 -0.00671 -0.00671 -1.00149 D80 0.93627 -0.00004 0.00000 -0.00763 -0.00763 0.92864 D81 -1.11301 -0.00005 0.00000 -0.00751 -0.00752 -1.12053 D82 3.06040 -0.00002 0.00000 -0.00796 -0.00797 3.05243 D83 -1.17373 0.00004 0.00000 -0.00482 -0.00482 -1.17855 D84 3.06018 0.00003 0.00000 -0.00471 -0.00471 3.05548 D85 0.95041 0.00006 0.00000 -0.00516 -0.00516 0.94525 D86 1.94630 0.00018 0.00000 0.00112 0.00112 1.94742 D87 -1.19365 -0.00019 0.00000 -0.01175 -0.01175 -1.20540 D88 3.13440 0.00002 0.00000 -0.00565 -0.00565 3.12875 D89 -1.10058 0.00004 0.00000 -0.00474 -0.00474 -1.10532 D90 1.01086 0.00003 0.00000 -0.00528 -0.00528 1.00557 D91 -0.92038 -0.00002 0.00000 -0.00511 -0.00511 -0.92549 D92 1.12782 0.00000 0.00000 -0.00420 -0.00419 1.12363 D93 -3.04393 -0.00001 0.00000 -0.00474 -0.00474 -3.04867 D94 1.18621 0.00001 0.00000 -0.00468 -0.00468 1.18153 D95 -3.04877 0.00003 0.00000 -0.00377 -0.00377 -3.05254 D96 -0.93734 0.00002 0.00000 -0.00431 -0.00431 -0.94165 D97 0.97337 0.00001 0.00000 -0.00485 -0.00485 0.96852 D98 2.98956 0.00001 0.00000 -0.00499 -0.00499 2.98457 D99 -1.18772 0.00002 0.00000 -0.00409 -0.00409 -1.19181 D100 -1.82688 0.00005 0.00000 0.00136 0.00136 -1.82552 D101 1.14574 0.00008 0.00000 0.00225 0.00225 1.14799 D102 1.20373 -0.00006 0.00000 -0.00588 -0.00588 1.19785 D103 -2.97203 -0.00005 0.00000 -0.00626 -0.00626 -2.97829 D104 -0.95580 -0.00005 0.00000 -0.00619 -0.00619 -0.96199 D105 -1.15036 -0.00004 0.00000 0.00009 0.00010 -1.15026 D106 1.82093 -0.00002 0.00000 0.00069 0.00070 1.82162 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.029567 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-1.475215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448329 -1.383889 0.200119 2 6 0 1.637128 -1.244987 -1.188689 3 1 0 0.904399 -2.189159 0.700187 4 1 0 1.268280 -1.924983 -1.960980 5 8 0 3.466364 -0.203068 -0.121124 6 6 0 2.608154 -0.728810 0.865292 7 6 0 2.915230 -0.504854 -1.382026 8 8 0 3.555163 -0.134217 -2.353065 9 8 0 2.957304 -0.568753 2.023882 10 6 0 -0.134191 -0.024252 0.784682 11 6 0 0.231727 0.234895 -1.892289 12 1 0 -0.136236 -0.244098 1.864817 13 1 0 -1.244263 -1.787581 0.247081 14 1 0 0.519637 0.226308 -2.956421 15 6 0 -1.183989 -0.701191 -0.028345 16 1 0 -2.174763 -0.245717 0.253054 17 6 0 -0.978445 -0.556574 -1.530391 18 1 0 -1.870517 -0.032745 -1.975178 19 1 0 -0.933687 -1.570331 -2.010120 20 6 0 0.467379 1.139686 0.312140 21 1 0 0.926968 1.857892 1.008090 22 6 0 0.654412 1.273955 -1.066014 23 1 0 1.262144 2.099439 -1.466765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408449 0.000000 3 H 1.092880 2.235219 0.000000 4 H 2.235073 1.093104 2.698890 0.000000 5 O 2.360085 2.360381 3.344066 3.343895 0.000000 6 C 1.488885 2.329843 2.250036 3.348717 1.409235 7 C 2.329739 1.489537 3.349020 2.250422 1.408793 8 O 3.538245 2.503685 4.535602 2.930939 2.234768 9 O 2.503511 3.538470 2.931264 4.535559 2.234707 10 C 2.166725 2.919239 2.402630 3.621928 3.717049 11 C 2.911830 2.158763 3.612404 2.396713 3.713720 12 H 2.565383 3.670218 2.494504 4.408488 4.113924 13 H 2.723091 3.264699 2.232335 3.347729 4.983600 14 H 3.663189 2.557024 4.399240 2.485845 4.111749 15 C 2.728987 3.098518 2.665741 3.353561 4.677875 16 H 3.798031 4.196151 3.668534 4.424527 5.653684 17 C 3.093275 2.726150 3.344535 2.665657 4.676251 18 H 4.191926 3.793635 4.416770 3.665080 5.652329 19 H 3.254830 2.718398 3.332758 2.230887 4.979776 20 C 2.709842 3.050814 3.379760 3.898810 3.314305 21 H 3.381388 3.867561 4.058810 4.820998 3.459944 22 C 3.049186 2.706631 3.895526 3.378018 3.313833 23 H 3.866102 3.376852 4.818271 4.054659 3.459895 6 7 8 9 10 6 C 0.000000 7 C 2.279229 0.000000 8 O 3.407079 1.220575 0.000000 9 O 1.220597 3.406767 4.438910 0.000000 10 C 2.832553 3.771547 4.844469 3.374824 0.000000 11 C 3.765685 2.829980 3.375468 4.838494 2.714264 12 H 2.960688 4.463342 5.606160 3.114594 1.102283 13 H 4.042808 4.647662 5.703408 4.721836 2.151884 14 H 4.458660 2.958409 3.115837 5.601586 3.806064 15 C 3.896113 4.321411 5.308987 4.623796 1.490414 16 H 4.846082 5.352445 6.295741 5.438594 2.120286 17 C 4.316556 3.896844 4.626962 5.303124 2.521050 18 H 5.348950 4.845420 5.439770 6.291872 3.260633 19 H 4.639051 4.042760 4.725443 5.693518 3.292487 20 C 2.894853 3.400983 4.273238 3.471102 1.392815 21 H 3.088334 3.904921 4.708851 3.323057 2.172196 22 C 3.399723 2.894015 3.471859 4.271574 2.394225 23 H 3.905025 3.085809 3.321549 4.709292 3.395413 11 12 13 14 15 11 C 0.000000 12 H 3.805348 0.000000 13 H 3.293306 2.495423 0.000000 14 H 1.102426 4.888332 4.174868 0.000000 15 C 2.520872 2.211511 1.122380 3.512297 0.000000 16 H 3.259553 2.598726 1.800892 4.217029 1.126178 17 C 1.490607 3.512035 2.178404 2.211497 1.522926 18 H 2.120833 4.218763 2.900014 2.596687 2.169862 19 H 2.151956 4.172524 2.288801 2.497108 2.178414 20 C 2.394512 2.165644 3.391585 3.394184 2.496352 21 H 3.395538 2.506540 4.310784 4.306430 3.475520 22 C 1.393212 3.394021 3.834344 2.165495 2.890965 23 H 2.172408 4.306631 4.932370 2.505796 3.986997 16 17 18 19 20 16 H 0.000000 17 C 2.169905 0.000000 18 H 2.258969 1.126066 0.000000 19 H 2.901177 1.122429 1.800844 0.000000 20 C 2.983915 2.891821 3.474504 3.834068 0.000000 21 H 3.823086 3.987998 4.505588 4.931972 1.100631 22 C 3.471827 2.496539 2.984847 3.391661 1.397254 23 H 4.502207 3.475441 3.823383 4.310931 2.171930 21 22 23 21 H 0.000000 22 C 2.171906 0.000000 23 H 2.509103 1.100619 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 -0.276491 0.702433 -1.027292 2 6 0 -0.279421 -0.706010 -1.025011 3 1 0 0.144918 1.345724 -1.803808 4 1 0 0.137080 -1.353153 -1.801290 5 8 0 -2.154208 0.004629 0.220606 6 6 0 -1.464098 1.141994 -0.244250 7 6 0 -1.470445 -1.137224 -0.241278 8 8 0 -1.956861 -2.215562 0.059374 9 8 0 -1.944597 2.223329 0.055235 10 6 0 1.307705 1.355744 0.298680 11 6 0 1.299500 -1.358505 0.294655 12 1 0 1.159160 2.442915 0.193700 13 1 0 2.355582 1.143137 -1.568767 14 1 0 1.147743 -2.445402 0.189935 15 6 0 2.403530 0.757937 -0.515648 16 1 0 3.379403 1.121969 -0.087364 17 6 0 2.398647 -0.764979 -0.518679 18 1 0 3.372719 -1.136983 -0.093448 19 1 0 2.346563 -1.145642 -1.573303 20 6 0 0.849877 0.697158 1.437361 21 1 0 0.355727 1.253311 2.248470 22 6 0 0.847044 -0.700092 1.436065 23 1 0 0.351355 -1.255787 2.246532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575422 0.8577123 0.6508422 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 422.5303625586 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= 12.486514 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424350 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306189 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.442523 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403379 Diff= 0.391D-01 RMSDP= 0.117D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.403732 Diff=-0.353D-03 RMSDP= 0.113D-03. It= 7 PL= 0.444D-04 DiagD=F ESCF= -1.403940 Diff=-0.207D-03 RMSDP= 0.130D-04. It= 8 PL= 0.271D-04 DiagD=F ESCF= -1.403845 Diff= 0.940D-04 RMSDP= 0.929D-05. It= 9 PL= 0.179D-04 DiagD=F ESCF= -1.403847 Diff=-0.140D-05 RMSDP= 0.152D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403849 Diff=-0.255D-05 RMSDP= 0.308D-05. It= 11 PL= 0.538D-05 DiagD=F ESCF= -1.403848 Diff= 0.102D-05 RMSDP= 0.232D-05. 3-point extrapolation. It= 12 PL= 0.398D-05 DiagD=F ESCF= -1.403849 Diff=-0.852D-07 RMSDP= 0.654D-05. It= 13 PL= 0.168D-04 DiagD=F ESCF= -1.403849 Diff=-0.313D-07 RMSDP= 0.264D-05. It= 14 PL= 0.434D-05 DiagD=F ESCF= -1.403848 Diff= 0.637D-07 RMSDP= 0.199D-05. It= 15 PL= 0.333D-05 DiagD=F ESCF= -1.403849 Diff=-0.624D-07 RMSDP= 0.620D-05. It= 16 PL= 0.326D-06 DiagD=F ESCF= -1.403849 Diff=-0.345D-06 RMSDP= 0.457D-07. It= 17 PL= 0.185D-06 DiagD=F ESCF= -1.403849 Diff= 0.263D-06 RMSDP= 0.303D-07. Energy= -0.051591496930 NIter= 18. Dipole moment= 2.305043 -0.006593 -0.758111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063280 0.000060165 0.000139924 2 6 0.000091717 -0.000016850 0.000061128 3 1 -0.000056961 0.000075204 -0.000051043 4 1 0.000036704 -0.000009551 0.000089825 5 8 -0.000026804 -0.000088120 0.000030733 6 6 0.000127903 0.000087216 0.000042261 7 6 0.000001575 0.000004024 -0.000046321 8 8 -0.000095696 0.000011352 0.000081597 9 8 -0.000074020 -0.000008564 -0.000118757 10 6 0.000063041 -0.000172440 -0.000072610 11 6 -0.000160273 0.000212669 -0.000201309 12 1 0.000045782 -0.000041770 -0.000003421 13 1 0.000014467 -0.000019088 0.000005493 14 1 -0.000017647 -0.000011424 0.000001473 15 6 -0.000060643 -0.000021940 0.000031200 16 1 0.000007365 -0.000016732 -0.000004294 17 6 0.000011101 -0.000050169 0.000014955 18 1 0.000001044 0.000021537 -0.000008018 19 1 -0.000002008 0.000003099 0.000006479 20 6 -0.000002769 0.000049380 -0.000017743 21 1 0.000033848 -0.000021812 -0.000018093 22 6 0.000102904 -0.000027348 0.000016552 23 1 0.000022652 -0.000018839 0.000019991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212669 RMS 0.000067613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135020 RMS 0.000028077 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.06369 0.00164 0.00915 0.01158 0.01335 Eigenvalues --- 0.01746 0.02018 0.02110 0.02277 0.02705 Eigenvalues --- 0.03197 0.03341 0.03538 0.03817 0.03989 Eigenvalues --- 0.04708 0.05091 0.05138 0.05353 0.05554 Eigenvalues --- 0.06287 0.06562 0.06851 0.07840 0.08367 Eigenvalues --- 0.08442 0.08513 0.08586 0.08932 0.10206 Eigenvalues --- 0.11398 0.12033 0.12671 0.14072 0.15633 Eigenvalues --- 0.15819 0.19072 0.20979 0.24998 0.25034 Eigenvalues --- 0.27649 0.30389 0.31158 0.31576 0.32197 Eigenvalues --- 0.32469 0.32719 0.32729 0.33122 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34290 0.34311 Eigenvalues --- 0.34808 0.35447 0.36668 0.42913 0.47640 Eigenvalues --- 0.57559 0.87393 0.976271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12126 -0.00374 0.00277 -0.00132 0.01467 R6 R7 R8 R9 R10 1 0.21061 0.17308 0.00545 -0.00337 0.00810 R11 R12 R13 R14 R15 1 0.00786 -0.00518 -0.04452 -0.15335 -0.00542 R16 R17 R18 R19 R20 1 -0.04392 -0.14530 -0.00488 0.00056 -0.01679 R21 R22 R23 R24 R25 1 -0.00153 -0.00295 0.00125 0.07740 0.00084 R26 R27 A1 A2 A3 1 0.48353 0.41331 0.06412 0.01923 0.00654 A4 A5 A6 A7 A8 1 0.05905 0.01554 0.00307 0.14339 0.12556 A9 A10 A11 A12 A13 1 -0.01549 -0.00900 0.02413 -0.01521 -0.00965 A14 A15 A16 A17 A18 1 0.01794 -0.00837 -0.02213 -0.01987 -0.06392 A19 A20 A21 A22 A23 1 -0.00203 0.01853 0.02457 -0.03179 -0.01139 A24 A25 A26 A27 A28 1 -0.04302 -0.00182 0.01568 0.01983 0.00380 A29 A30 A31 A32 A33 1 -0.01229 0.01400 -0.00484 -0.00147 -0.00070 A34 A35 A36 A37 A38 1 0.00654 -0.00387 0.00145 -0.00576 0.00618 A39 A40 A41 A42 A43 1 -0.00571 0.01032 0.01170 -0.02321 0.01617 A44 A45 A46 A47 A48 1 0.00650 -0.02501 -0.02018 -0.11731 -0.03874 A49 A50 A51 A52 A53 1 -0.01801 -0.10440 -0.02804 -0.02842 -0.04121 A54 A55 A56 A57 D1 1 -0.03672 -0.03895 -0.02643 -0.02098 -0.01482 D2 D3 D4 D5 D6 1 -0.17244 0.17075 0.01313 0.10009 -0.11428 D7 D8 D9 D10 D11 1 -0.04195 -0.03200 0.15009 0.16004 -0.08852 D12 D13 D14 D15 D16 1 0.09442 0.01972 0.00993 -0.14590 -0.15569 D17 D18 D19 D20 D21 1 -0.02136 -0.02871 -0.02831 0.00915 0.01681 D22 D23 D24 D25 D26 1 0.02154 0.05440 0.04679 -0.04623 -0.03867 D27 D28 D29 D30 D31 1 0.00148 -0.00909 -0.00976 0.03688 0.02630 D32 D33 D34 D35 D36 1 0.02564 -0.08005 -0.09063 -0.09129 0.05200 D37 D38 D39 D40 D41 1 0.04178 -0.00986 -0.02007 0.10700 0.09679 D42 D43 D44 D45 D46 1 0.02688 0.02104 0.01287 -0.01502 -0.02087 D47 D48 D49 D50 D51 1 -0.02903 0.07964 0.07380 0.06563 -0.04829 D52 D53 D54 D55 D56 1 -0.06629 0.01433 -0.00367 -0.08000 -0.09800 D57 D58 D59 D60 D61 1 0.00623 0.01093 0.01764 -0.00785 -0.00314 D62 D63 D64 D65 D66 1 0.00356 -0.00078 0.00393 0.01063 -0.00868 D67 D68 D69 D70 D71 1 0.00609 -0.01552 -0.00075 -0.13992 0.04566 D72 D73 D74 D75 D76 1 0.12682 -0.03079 0.00173 -0.01041 -0.00046 D77 D78 D79 D80 D81 1 -0.01148 0.00369 -0.00754 -0.03104 -0.01587 D82 D83 D84 D85 D86 1 -0.02710 -0.01262 0.00255 -0.00868 -0.00629 D87 D88 D89 D90 D91 1 -0.01609 0.00321 -0.01061 0.00094 0.02270 D92 D93 D94 D95 D96 1 0.00888 0.02043 0.00341 -0.01042 0.00113 D97 D98 D99 D100 D101 1 -0.01706 -0.02763 -0.02830 0.04179 0.03158 D102 D103 D104 D105 D106 1 0.04311 0.03726 0.02910 -0.04068 -0.05868 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07475 -0.12126 -0.00004 -0.06369 2 R2 0.01875 -0.00374 0.00005 0.00164 3 R3 0.00650 0.00277 0.00000 0.00915 4 R4 0.01498 -0.00132 0.00006 0.01158 5 R5 0.00600 0.01467 0.00000 0.01335 6 R6 0.14031 0.21061 0.00000 0.01746 7 R7 0.13825 0.17308 0.00000 0.02018 8 R8 -0.02810 0.00545 0.00003 0.02110 9 R9 -0.02879 -0.00337 0.00000 0.02277 10 R10 -0.00835 0.00810 0.00000 0.02705 11 R11 -0.00835 0.00786 -0.00003 0.03197 12 R12 0.00722 -0.00518 0.00000 0.03341 13 R13 0.04059 -0.04452 0.00002 0.03538 14 R14 0.04451 -0.15335 0.00003 0.03817 15 R15 0.00724 -0.00542 0.00000 0.03989 16 R16 0.03870 -0.04392 -0.00001 0.04708 17 R17 0.04263 -0.14530 -0.00002 0.05091 18 R18 0.00979 -0.00488 0.00000 0.05138 19 R19 0.00898 0.00056 0.00001 0.05353 20 R20 0.02795 -0.01679 -0.00002 0.05554 21 R21 0.00902 -0.00153 -0.00006 0.06287 22 R22 0.00979 -0.00295 0.00005 0.06562 23 R23 -0.00277 0.00125 0.00000 0.06851 24 R24 -0.02699 0.07740 0.00002 0.07840 25 R25 -0.00273 0.00084 0.00004 0.08367 26 R26 -0.21551 0.48353 -0.00002 0.08442 27 R27 -0.19363 0.41331 0.00001 0.08513 28 A1 -0.05803 0.06412 0.00005 0.08586 29 A2 -0.02058 0.01923 -0.00008 0.08932 30 A3 -0.01310 0.00654 0.00018 0.10206 31 A4 -0.06674 0.05905 -0.00009 0.11398 32 A5 -0.01866 0.01554 -0.00008 0.12033 33 A6 -0.00741 0.00307 -0.00006 0.12671 34 A7 -0.16513 0.14339 0.00009 0.14072 35 A8 -0.15352 0.12556 -0.00003 0.15633 36 A9 0.01202 -0.01549 0.00003 0.15819 37 A10 0.01402 -0.00900 -0.00005 0.19072 38 A11 0.01028 0.02413 -0.00007 0.20979 39 A12 -0.02435 -0.01521 0.00003 0.24998 40 A13 0.01325 -0.00965 0.00005 0.25034 41 A14 0.01048 0.01794 -0.00004 0.27649 42 A15 -0.02380 -0.00837 -0.00005 0.30389 43 A16 0.01506 -0.02213 -0.00004 0.31158 44 A17 0.04479 -0.01987 0.00000 0.31576 45 A18 0.10263 -0.06392 0.00001 0.32197 46 A19 -0.01128 -0.00203 -0.00001 0.32469 47 A20 -0.00848 0.01853 0.00001 0.32719 48 A21 -0.04551 0.02457 0.00000 0.32729 49 A22 0.03671 -0.03179 -0.00002 0.33122 50 A23 0.03315 -0.01139 -0.00001 0.34048 51 A24 0.09269 -0.04302 -0.00001 0.34057 52 A25 -0.01149 -0.00182 0.00001 0.34285 53 A26 -0.01200 0.01568 0.00002 0.34285 54 A27 -0.04256 0.01983 -0.00002 0.34290 55 A28 0.00333 0.00380 -0.00001 0.34311 56 A29 0.00632 -0.01229 0.00006 0.34808 57 A30 -0.02337 0.01400 -0.00004 0.35447 58 A31 -0.00078 -0.00484 0.00000 0.36668 59 A32 0.00788 -0.00147 0.00005 0.42913 60 A33 0.00800 -0.00070 0.00000 0.47640 61 A34 -0.02512 0.00654 -0.00002 0.57559 62 A35 0.00644 -0.00387 -0.00002 0.87393 63 A36 0.00433 0.00145 -0.00019 0.97627 64 A37 0.00855 -0.00576 0.000001000.00000 65 A38 0.00839 0.00618 0.000001000.00000 66 A39 -0.00113 -0.00571 0.000001000.00000 67 A40 -0.00315 0.01032 0.000001000.00000 68 A41 -0.01624 0.01170 0.000001000.00000 69 A42 0.02220 -0.02321 0.000001000.00000 70 A43 -0.01815 0.01617 0.000001000.00000 71 A44 -0.00204 0.00650 0.000001000.00000 72 A45 0.02311 -0.02501 0.000001000.00000 73 A46 -0.01273 -0.02018 0.000001000.00000 74 A47 0.17409 -0.11731 0.000001000.00000 75 A48 0.01112 -0.03874 0.000001000.00000 76 A49 0.00846 -0.01801 0.000001000.00000 77 A50 0.16347 -0.10440 0.000001000.00000 78 A51 0.00178 -0.02804 0.000001000.00000 79 A52 0.00796 -0.02842 0.000001000.00000 80 A53 0.04803 -0.04121 0.000001000.00000 81 A54 0.11042 -0.03672 0.000001000.00000 82 A55 0.02593 -0.03895 0.000001000.00000 83 A56 0.03969 -0.02643 0.000001000.00000 84 A57 0.10089 -0.02098 0.000001000.00000 85 D1 0.00189 -0.01482 0.000001000.00000 86 D2 0.19154 -0.17244 0.000001000.00000 87 D3 -0.18982 0.17075 0.000001000.00000 88 D4 -0.00016 0.01313 0.000001000.00000 89 D5 -0.10394 0.10009 0.000001000.00000 90 D6 0.11534 -0.11428 0.000001000.00000 91 D7 -0.00299 -0.04195 0.000001000.00000 92 D8 0.00237 -0.03200 0.000001000.00000 93 D9 -0.19657 0.15009 0.000001000.00000 94 D10 -0.19121 0.16004 0.000001000.00000 95 D11 0.12017 -0.08852 0.000001000.00000 96 D12 -0.09858 0.09442 0.000001000.00000 97 D13 0.00324 0.01972 0.000001000.00000 98 D14 -0.00463 0.00993 0.000001000.00000 99 D15 0.19987 -0.14590 0.000001000.00000 100 D16 0.19200 -0.15569 0.000001000.00000 101 D17 0.00185 -0.02136 0.000001000.00000 102 D18 0.02719 -0.02871 0.000001000.00000 103 D19 0.02493 -0.02831 0.000001000.00000 104 D20 -0.00605 0.00915 0.000001000.00000 105 D21 -0.03361 0.01681 0.000001000.00000 106 D22 -0.03742 0.02154 0.000001000.00000 107 D23 0.00487 0.05440 0.000001000.00000 108 D24 0.00082 0.04679 0.000001000.00000 109 D25 -0.00495 -0.04623 0.000001000.00000 110 D26 0.00109 -0.03867 0.000001000.00000 111 D27 0.01276 0.00148 0.000001000.00000 112 D28 0.01709 -0.00909 0.000001000.00000 113 D29 0.01695 -0.00976 0.000001000.00000 114 D30 -0.03112 0.03688 0.000001000.00000 115 D31 -0.02679 0.02630 0.000001000.00000 116 D32 -0.02693 0.02564 0.000001000.00000 117 D33 0.15007 -0.08005 0.000001000.00000 118 D34 0.15440 -0.09063 0.000001000.00000 119 D35 0.15425 -0.09129 0.000001000.00000 120 D36 -0.08392 0.05200 0.000001000.00000 121 D37 -0.06286 0.04178 0.000001000.00000 122 D38 0.00351 -0.00986 0.000001000.00000 123 D39 0.02457 -0.02007 0.000001000.00000 124 D40 -0.18547 0.10700 0.000001000.00000 125 D41 -0.16442 0.09679 0.000001000.00000 126 D42 -0.03600 0.02688 0.000001000.00000 127 D43 -0.03649 0.02104 0.000001000.00000 128 D44 -0.03198 0.01287 0.000001000.00000 129 D45 0.02630 -0.01502 0.000001000.00000 130 D46 0.02582 -0.02087 0.000001000.00000 131 D47 0.03032 -0.02903 0.000001000.00000 132 D48 -0.15506 0.07964 0.000001000.00000 133 D49 -0.15555 0.07380 0.000001000.00000 134 D50 -0.15104 0.06563 0.000001000.00000 135 D51 0.08389 -0.04829 0.000001000.00000 136 D52 0.10550 -0.06629 0.000001000.00000 137 D53 -0.02377 0.01433 0.000001000.00000 138 D54 -0.00216 -0.00367 0.000001000.00000 139 D55 0.16454 -0.08000 0.000001000.00000 140 D56 0.18616 -0.09800 0.000001000.00000 141 D57 -0.00013 0.00623 0.000001000.00000 142 D58 0.00200 0.01093 0.000001000.00000 143 D59 -0.00632 0.01764 0.000001000.00000 144 D60 0.00649 -0.00785 0.000001000.00000 145 D61 0.00862 -0.00314 0.000001000.00000 146 D62 0.00030 0.00356 0.000001000.00000 147 D63 -0.00165 -0.00078 0.000001000.00000 148 D64 0.00048 0.00393 0.000001000.00000 149 D65 -0.00784 0.01063 0.000001000.00000 150 D66 0.00091 -0.00868 0.000001000.00000 151 D67 -0.01811 0.00609 0.000001000.00000 152 D68 0.01937 -0.01552 0.000001000.00000 153 D69 0.00035 -0.00075 0.000001000.00000 154 D70 0.19392 -0.13992 0.000001000.00000 155 D71 0.00222 0.04566 0.000001000.00000 156 D72 -0.19124 0.12682 0.000001000.00000 157 D73 -0.00158 -0.03079 0.000001000.00000 158 D74 0.00080 0.00173 0.000001000.00000 159 D75 0.01287 -0.01041 0.000001000.00000 160 D76 0.01824 -0.00046 0.000001000.00000 161 D77 0.00787 -0.01148 0.000001000.00000 162 D78 0.00835 0.00369 0.000001000.00000 163 D79 0.02737 -0.00754 0.000001000.00000 164 D80 0.00630 -0.03104 0.000001000.00000 165 D81 0.00678 -0.01587 0.000001000.00000 166 D82 0.02580 -0.02710 0.000001000.00000 167 D83 -0.01409 -0.01262 0.000001000.00000 168 D84 -0.01361 0.00255 0.000001000.00000 169 D85 0.00541 -0.00868 0.000001000.00000 170 D86 0.00729 -0.00629 0.000001000.00000 171 D87 -0.00058 -0.01609 0.000001000.00000 172 D88 -0.01094 0.00321 0.000001000.00000 173 D89 -0.01026 -0.01061 0.000001000.00000 174 D90 -0.02867 0.00094 0.000001000.00000 175 D91 -0.01815 0.02270 0.000001000.00000 176 D92 -0.01747 0.00888 0.000001000.00000 177 D93 -0.03589 0.02043 0.000001000.00000 178 D94 0.00609 0.00341 0.000001000.00000 179 D95 0.00677 -0.01042 0.000001000.00000 180 D96 -0.01164 0.00113 0.000001000.00000 181 D97 0.00079 -0.01706 0.000001000.00000 182 D98 0.00512 -0.02763 0.000001000.00000 183 D99 0.00498 -0.02830 0.000001000.00000 184 D100 -0.07234 0.04179 0.000001000.00000 185 D101 -0.05128 0.03158 0.000001000.00000 186 D102 -0.02152 0.04311 0.000001000.00000 187 D103 -0.02201 0.03726 0.000001000.00000 188 D104 -0.01750 0.02910 0.000001000.00000 189 D105 0.06642 -0.04068 0.000001000.00000 190 D106 0.08803 -0.05868 0.000001000.00000 RFO step: Lambda0=2.414170789D-08 Lambda=-2.67525296D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238554 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66158 -0.00004 0.00000 -0.00008 -0.00008 2.66150 R2 2.06524 -0.00001 0.00000 0.00001 0.00001 2.06525 R3 2.81359 0.00001 0.00000 0.00031 0.00031 2.81389 R4 2.06567 -0.00004 0.00000 -0.00023 -0.00023 2.06544 R5 2.81482 -0.00008 0.00000 -0.00045 -0.00045 2.81437 R6 4.54031 -0.00010 0.00000 -0.00179 -0.00179 4.53852 R7 4.52913 0.00003 0.00000 0.00206 0.00206 4.53119 R8 2.66307 -0.00007 0.00000 -0.00024 -0.00024 2.66283 R9 2.66223 -0.00001 0.00000 0.00011 0.00011 2.66234 R10 2.30659 -0.00014 0.00000 -0.00015 -0.00015 2.30644 R11 2.30655 -0.00011 0.00000 -0.00011 -0.00011 2.30645 R12 2.08301 0.00000 0.00000 0.00006 0.00006 2.08307 R13 2.81648 0.00003 0.00000 0.00009 0.00009 2.81657 R14 2.63204 0.00006 0.00000 0.00031 0.00030 2.63234 R15 2.08328 -0.00001 0.00000 -0.00003 -0.00003 2.08325 R16 2.81684 0.00004 0.00000 0.00004 0.00004 2.81688 R17 2.63279 0.00001 0.00000 -0.00007 -0.00007 2.63272 R18 2.12099 0.00002 0.00000 0.00014 0.00014 2.12113 R19 2.12817 -0.00001 0.00000 -0.00006 -0.00006 2.12811 R20 2.87791 0.00003 0.00000 0.00006 0.00007 2.87798 R21 2.12796 0.00001 0.00000 0.00008 0.00008 2.12804 R22 2.12108 -0.00001 0.00000 0.00000 0.00000 2.12108 R23 2.07989 -0.00001 0.00000 -0.00002 -0.00002 2.07987 R24 2.64043 0.00000 0.00000 0.00002 0.00002 2.64045 R25 2.07987 -0.00001 0.00000 -0.00001 -0.00001 2.07985 R26 4.09452 -0.00012 0.00000 -0.00256 -0.00256 4.09195 R27 4.07947 0.00006 0.00000 0.00254 0.00253 4.08201 A1 2.20256 -0.00002 0.00000 -0.00018 -0.00018 2.20238 A2 1.86786 -0.00001 0.00000 -0.00019 -0.00019 1.86768 A3 2.10305 0.00003 0.00000 -0.00040 -0.00040 2.10264 A4 2.20195 -0.00002 0.00000 0.00000 0.00000 2.20195 A5 1.86712 0.00001 0.00000 0.00021 0.00021 1.86733 A6 2.10242 0.00002 0.00000 0.00038 0.00038 2.10280 A7 1.12332 -0.00001 0.00000 -0.00047 -0.00047 1.12285 A8 1.12085 0.00001 0.00000 0.00034 0.00034 1.12119 A9 1.88423 0.00000 0.00000 0.00003 0.00003 1.88425 A10 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90266 A11 2.35264 -0.00003 0.00000 -0.00011 -0.00011 2.35253 A12 2.02783 0.00003 0.00000 0.00012 0.00012 2.02795 A13 1.90281 0.00001 0.00000 -0.00002 -0.00002 1.90279 A14 2.35183 -0.00002 0.00000 0.00005 0.00005 2.35188 A15 2.02850 0.00001 0.00000 -0.00002 -0.00002 2.02848 A16 1.42584 -0.00003 0.00000 -0.00104 -0.00104 1.42480 A17 1.44651 0.00002 0.00000 0.00191 0.00191 1.44843 A18 2.15838 -0.00002 0.00000 -0.00124 -0.00125 2.15714 A19 2.02935 -0.00001 0.00000 -0.00031 -0.00031 2.02904 A20 2.09431 0.00001 0.00000 -0.00017 -0.00017 2.09414 A21 2.09290 0.00001 0.00000 0.00059 0.00059 2.09349 A22 1.42262 0.00003 0.00000 0.00079 0.00079 1.42341 A23 1.45008 -0.00001 0.00000 -0.00068 -0.00068 1.44940 A24 2.16264 -0.00007 0.00000 -0.00151 -0.00151 2.16113 A25 2.02890 -0.00001 0.00000 0.00020 0.00020 2.02909 A26 2.09330 0.00000 0.00000 0.00037 0.00037 2.09367 A27 2.09246 0.00003 0.00000 0.00003 0.00003 2.09249 A28 1.92154 -0.00001 0.00000 -0.00032 -0.00032 1.92122 A29 1.87515 0.00002 0.00000 0.00028 0.00028 1.87543 A30 1.98213 -0.00002 0.00000 0.00001 0.00000 1.98213 A31 1.85762 0.00000 0.00000 -0.00001 -0.00001 1.85761 A32 1.91898 0.00002 0.00000 -0.00001 -0.00001 1.91897 A33 1.90369 0.00000 0.00000 0.00007 0.00007 1.90376 A34 1.98172 0.00002 0.00000 0.00013 0.00012 1.98184 A35 1.87577 -0.00002 0.00000 -0.00025 -0.00025 1.87551 A36 1.92135 0.00001 0.00000 0.00007 0.00007 1.92142 A37 1.90374 0.00002 0.00000 0.00006 0.00006 1.90380 A38 1.91895 -0.00002 0.00000 -0.00003 -0.00003 1.91891 A39 1.85763 0.00001 0.00000 0.00002 0.00002 1.85765 A40 2.10730 0.00000 0.00000 -0.00018 -0.00018 2.10712 A41 2.06321 0.00002 0.00000 0.00022 0.00022 2.06343 A42 2.10027 -0.00002 0.00000 -0.00019 -0.00018 2.10008 A43 2.06313 -0.00002 0.00000 -0.00008 -0.00008 2.06305 A44 2.10708 0.00002 0.00000 0.00009 0.00009 2.10717 A45 2.10032 -0.00001 0.00000 -0.00005 -0.00005 2.10026 A46 1.87764 0.00000 0.00000 -0.00019 -0.00020 1.87744 A47 1.54621 0.00000 0.00000 0.00026 0.00026 1.54647 A48 1.74399 0.00000 0.00000 0.00156 0.00157 1.74556 A49 1.87729 0.00002 0.00000 0.00034 0.00034 1.87763 A50 1.54730 0.00000 0.00000 -0.00005 -0.00005 1.54724 A51 1.74739 -0.00003 0.00000 -0.00157 -0.00157 1.74582 A52 1.71184 -0.00003 0.00000 0.00018 0.00018 1.71201 A53 1.65316 0.00004 0.00000 0.00090 0.00090 1.65406 A54 1.68847 -0.00003 0.00000 -0.00129 -0.00129 1.68719 A55 1.71050 0.00003 0.00000 -0.00033 -0.00033 1.71016 A56 1.65632 -0.00002 0.00000 0.00018 0.00018 1.65650 A57 1.69154 -0.00006 0.00000 -0.00135 -0.00135 1.69019 D1 -0.00322 0.00000 0.00000 0.00348 0.00348 0.00027 D2 -2.64918 -0.00001 0.00000 0.00215 0.00215 -2.64703 D3 2.64700 0.00001 0.00000 0.00177 0.00177 2.64878 D4 0.00104 0.00000 0.00000 0.00044 0.00044 0.00148 D5 -1.93521 0.00000 0.00000 0.00009 0.00009 -1.93512 D6 1.75745 0.00000 0.00000 0.00194 0.00194 1.75939 D7 0.00595 -0.00001 0.00000 -0.00107 -0.00107 0.00488 D8 -3.12511 -0.00001 0.00000 -0.00091 -0.00091 -3.12602 D9 2.68983 -0.00001 0.00000 -0.00259 -0.00259 2.68724 D10 -0.44122 -0.00001 0.00000 -0.00244 -0.00243 -0.44366 D11 1.93547 0.00002 0.00000 0.00039 0.00039 1.93586 D12 -1.76200 0.00003 0.00000 0.00182 0.00182 -1.76018 D13 -0.00771 0.00001 0.00000 0.00033 0.00033 -0.00738 D14 3.12265 0.00002 0.00000 0.00153 0.00153 3.12418 D15 -2.68764 0.00001 0.00000 -0.00079 -0.00079 -2.68843 D16 0.44273 0.00002 0.00000 0.00041 0.00041 0.44314 D17 -2.21220 0.00003 0.00000 -0.00281 -0.00281 -2.21501 D18 2.01197 0.00003 0.00000 -0.00227 -0.00227 2.00970 D19 -0.10645 0.00001 0.00000 -0.00401 -0.00401 -0.11046 D20 2.21447 0.00001 0.00000 -0.00244 -0.00244 2.21203 D21 -2.01030 0.00000 0.00000 -0.00225 -0.00225 -2.01255 D22 0.11123 0.00000 0.00000 -0.00311 -0.00311 0.10812 D23 -0.01078 0.00001 0.00000 0.00127 0.00127 -0.00951 D24 3.12248 0.00002 0.00000 0.00115 0.00115 3.12363 D25 0.01143 -0.00002 0.00000 -0.00100 -0.00100 0.01043 D26 -3.12127 -0.00002 0.00000 -0.00195 -0.00195 -3.12322 D27 0.54322 -0.00001 0.00000 -0.00376 -0.00376 0.53947 D28 2.55928 -0.00001 0.00000 -0.00378 -0.00378 2.55549 D29 -1.61710 -0.00001 0.00000 -0.00351 -0.00351 -1.62061 D30 -0.80164 0.00001 0.00000 -0.00367 -0.00367 -0.80531 D31 1.21441 0.00001 0.00000 -0.00370 -0.00370 1.21071 D32 -2.96197 0.00001 0.00000 -0.00342 -0.00342 -2.96539 D33 2.72377 -0.00002 0.00000 -0.00391 -0.00391 2.71986 D34 -1.54337 -0.00001 0.00000 -0.00393 -0.00393 -1.54730 D35 0.56344 -0.00001 0.00000 -0.00365 -0.00365 0.55979 D36 -1.77685 0.00004 0.00000 0.00412 0.00412 -1.77273 D37 1.19666 0.00002 0.00000 0.00317 0.00317 1.19983 D38 -0.02092 -0.00001 0.00000 0.00165 0.00165 -0.01927 D39 2.95259 -0.00002 0.00000 0.00070 0.00070 2.95329 D40 2.72253 0.00001 0.00000 0.00187 0.00187 2.72441 D41 -0.58714 0.00000 0.00000 0.00092 0.00092 -0.58622 D42 1.62485 -0.00005 0.00000 -0.00427 -0.00427 1.62058 D43 -2.55129 -0.00004 0.00000 -0.00429 -0.00430 -2.55559 D44 -0.53499 -0.00004 0.00000 -0.00437 -0.00437 -0.53937 D45 2.96806 -0.00002 0.00000 -0.00378 -0.00378 2.96427 D46 -1.20808 0.00000 0.00000 -0.00381 -0.00381 -1.21189 D47 0.80822 -0.00001 0.00000 -0.00389 -0.00389 0.80433 D48 -0.56281 0.00003 0.00000 -0.00207 -0.00207 -0.56488 D49 1.54424 0.00005 0.00000 -0.00210 -0.00210 1.54214 D50 -2.72264 0.00004 0.00000 -0.00218 -0.00218 -2.72482 D51 -1.20127 0.00001 0.00000 0.00132 0.00132 -1.19995 D52 1.77062 0.00000 0.00000 0.00103 0.00103 1.77165 D53 -2.95493 0.00001 0.00000 0.00099 0.00099 -2.95393 D54 0.01696 0.00001 0.00000 0.00071 0.00071 0.01767 D55 0.59033 -0.00004 0.00000 -0.00074 -0.00074 0.58959 D56 -2.72096 -0.00004 0.00000 -0.00102 -0.00103 -2.72199 D57 -0.00103 -0.00002 0.00000 0.00387 0.00387 0.00285 D58 -2.09224 -0.00001 0.00000 0.00407 0.00407 -2.08817 D59 2.16012 -0.00001 0.00000 0.00403 0.00403 2.16415 D60 -2.16274 0.00000 0.00000 0.00429 0.00429 -2.15845 D61 2.02923 0.00001 0.00000 0.00449 0.00449 2.03372 D62 -0.00159 0.00000 0.00000 0.00445 0.00445 0.00286 D63 2.08964 0.00000 0.00000 0.00427 0.00427 2.09391 D64 -0.00158 0.00000 0.00000 0.00447 0.00447 0.00290 D65 -2.03240 0.00000 0.00000 0.00443 0.00443 -2.02797 D66 -0.00250 0.00002 0.00000 0.00123 0.00123 -0.00127 D67 -2.97507 0.00002 0.00000 0.00150 0.00150 -2.97357 D68 2.97171 0.00001 0.00000 0.00028 0.00028 2.97199 D69 -0.00086 0.00001 0.00000 0.00055 0.00055 -0.00031 D70 1.76973 0.00001 0.00000 0.00369 0.00369 1.77342 D71 -1.86324 0.00002 0.00000 0.00198 0.00198 -1.86126 D72 -1.77528 0.00000 0.00000 0.00338 0.00338 -1.77190 D73 1.86194 -0.00001 0.00000 0.00205 0.00205 1.86399 D74 -0.00234 0.00001 0.00000 0.00359 0.00359 0.00125 D75 -1.94843 0.00000 0.00000 -0.00143 -0.00143 -1.94985 D76 1.20371 -0.00001 0.00000 -0.00127 -0.00127 1.20244 D77 -3.12529 0.00000 0.00000 -0.00311 -0.00311 -3.12840 D78 1.10873 0.00000 0.00000 -0.00300 -0.00300 1.10573 D79 -1.00149 -0.00001 0.00000 -0.00355 -0.00355 -1.00505 D80 0.92864 0.00002 0.00000 -0.00297 -0.00297 0.92567 D81 -1.12053 0.00002 0.00000 -0.00286 -0.00287 -1.12339 D82 3.05243 0.00001 0.00000 -0.00342 -0.00342 3.04902 D83 -1.17855 -0.00002 0.00000 -0.00273 -0.00273 -1.18128 D84 3.05548 -0.00001 0.00000 -0.00262 -0.00262 3.05285 D85 0.94525 -0.00002 0.00000 -0.00318 -0.00318 0.94207 D86 1.94742 0.00003 0.00000 0.00014 0.00013 1.94755 D87 -1.20540 0.00003 0.00000 0.00133 0.00133 -1.20407 D88 3.12875 0.00002 0.00000 -0.00258 -0.00258 3.12617 D89 -1.10532 0.00001 0.00000 -0.00240 -0.00240 -1.10772 D90 1.00557 0.00002 0.00000 -0.00257 -0.00257 1.00300 D91 -0.92549 0.00000 0.00000 -0.00253 -0.00253 -0.92802 D92 1.12363 -0.00001 0.00000 -0.00235 -0.00235 1.12128 D93 -3.04867 0.00001 0.00000 -0.00252 -0.00252 -3.05118 D94 1.18153 0.00001 0.00000 -0.00227 -0.00227 1.17925 D95 -3.05254 0.00000 0.00000 -0.00209 -0.00209 -3.05463 D96 -0.94165 0.00002 0.00000 -0.00226 -0.00226 -0.94391 D97 0.96852 -0.00001 0.00000 -0.00306 -0.00306 0.96546 D98 2.98457 -0.00001 0.00000 -0.00308 -0.00308 2.98149 D99 -1.19181 -0.00001 0.00000 -0.00280 -0.00280 -1.19461 D100 -1.82552 0.00004 0.00000 0.00228 0.00228 -1.82324 D101 1.14799 0.00003 0.00000 0.00133 0.00133 1.14932 D102 1.19785 -0.00004 0.00000 -0.00354 -0.00354 1.19431 D103 -2.97829 -0.00002 0.00000 -0.00356 -0.00356 -2.98186 D104 -0.96199 -0.00003 0.00000 -0.00364 -0.00364 -0.96563 D105 -1.15026 0.00000 0.00000 -0.00014 -0.00014 -1.15040 D106 1.82162 0.00000 0.00000 -0.00043 -0.00043 1.82120 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011949 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-1.325829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448747 -1.382470 0.202357 2 6 0 1.636415 -1.246086 -1.186810 3 1 0 0.906780 -2.187922 0.704266 4 1 0 1.265982 -1.926775 -1.957560 5 8 0 3.466726 -0.202626 -0.122964 6 6 0 2.609034 -0.725517 0.865238 7 6 0 2.914123 -0.506443 -1.382797 8 8 0 3.552443 -0.136514 -2.355096 9 8 0 2.958663 -0.562430 2.023176 10 6 0 -0.135197 -0.025528 0.784292 11 6 0 0.231975 0.235645 -1.892553 12 1 0 -0.138732 -0.245312 1.864465 13 1 0 -1.241543 -1.790022 0.243374 14 1 0 0.521249 0.226430 -2.956292 15 6 0 -1.183992 -0.702841 -0.029806 16 1 0 -2.175715 -0.250368 0.252963 17 6 0 -0.979332 -0.554579 -1.531652 18 1 0 -1.870702 -0.027742 -1.974394 19 1 0 -0.936953 -1.567142 -2.014114 20 6 0 0.467488 1.138388 0.312641 21 1 0 0.927647 1.855504 1.009319 22 6 0 0.655854 1.273367 -1.065272 23 1 0 1.265570 2.097949 -1.464845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408406 0.000000 3 H 1.092884 2.235082 0.000000 4 H 2.234930 1.092983 2.698618 0.000000 5 O 2.360106 2.360215 3.343506 3.343905 0.000000 6 C 1.489048 2.329781 2.249936 3.348879 1.409111 7 C 2.329691 1.489301 3.348526 2.250347 1.408849 8 O 3.538150 2.503438 4.535141 2.931036 2.234755 9 O 2.503536 3.538324 2.931207 4.535731 2.234614 10 C 2.165368 2.917810 2.401681 3.618811 3.718645 11 C 2.913328 2.160104 3.615592 2.397802 3.713104 12 H 2.564337 3.669193 2.492568 4.405498 4.117162 13 H 2.721294 3.259438 2.232943 3.339235 4.982150 14 H 3.664134 2.557921 4.401978 2.487646 4.109461 15 C 2.728940 3.096526 2.667519 3.349123 4.678469 16 H 3.797492 4.194847 3.668728 4.420637 5.655152 17 C 3.096411 2.727495 3.350307 2.665662 4.677147 18 H 4.194315 3.795329 4.422217 3.666797 5.652125 19 H 3.261658 2.722082 3.342799 2.232814 4.983045 20 C 2.707352 3.049666 3.377971 3.897003 3.314136 21 H 3.377456 3.865902 4.054972 4.818971 3.459030 22 C 3.047792 2.706273 3.895479 3.377772 3.311722 23 H 3.863474 3.376003 4.816894 4.054771 3.455196 6 7 8 9 10 6 C 0.000000 7 C 2.279196 0.000000 8 O 3.406977 1.220518 0.000000 9 O 1.220516 3.406724 4.438833 0.000000 10 C 2.833256 3.771724 4.844250 3.375658 0.000000 11 C 3.765588 2.829216 3.373123 4.837839 2.714502 12 H 2.962983 4.464619 5.607255 3.117629 1.102312 13 H 4.043121 4.643443 5.698108 4.724025 2.151752 14 H 4.457481 2.956152 3.111479 5.599856 3.806096 15 C 3.897264 4.320151 5.306743 4.625586 1.490463 16 H 4.847109 5.352358 6.294977 5.439933 2.120514 17 C 4.318642 3.896597 4.624913 5.305155 2.521122 18 H 5.349620 4.844966 5.437579 6.291997 3.259192 19 H 4.644677 4.044061 4.724155 5.699560 3.294004 20 C 2.892355 3.400882 4.273072 3.467659 1.392976 21 H 3.083746 3.904754 4.709244 3.316525 2.172224 22 C 3.396663 2.892806 3.470106 4.267504 2.394530 23 H 3.899505 3.083394 3.318909 4.702177 3.395573 11 12 13 14 15 11 C 0.000000 12 H 3.805776 0.000000 13 H 3.291924 2.496049 0.000000 14 H 1.102409 4.888539 4.172694 0.000000 15 C 2.521021 2.211372 1.122454 3.512223 0.000000 16 H 3.261353 2.597357 1.800918 4.219037 1.126146 17 C 1.490627 3.512245 2.178484 2.211632 1.522961 18 H 2.120689 4.217096 2.901718 2.598106 2.169966 19 H 2.152025 4.174658 2.288821 2.496188 2.178422 20 C 2.394430 2.165707 3.391338 3.394184 2.496955 21 H 3.395404 2.506365 4.310675 4.306404 3.476195 22 C 1.393174 3.394277 3.833670 2.165675 2.891820 23 H 2.172425 4.306650 4.931525 2.506194 3.987996 16 17 18 19 20 16 H 0.000000 17 C 2.169961 0.000000 18 H 2.259141 1.126108 0.000000 19 H 2.899666 1.122429 1.800893 0.000000 20 C 2.986424 2.891513 3.472395 3.834858 0.000000 21 H 3.825915 3.987682 4.503323 4.932787 1.100619 22 C 3.475241 2.496544 2.983769 3.392024 1.397264 23 H 4.506429 3.475623 3.822879 4.311113 2.171900 21 22 23 21 H 0.000000 22 C 2.171793 0.000000 23 H 2.508876 1.100612 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 -0.276905 0.703080 -1.027152 2 6 0 -0.278291 -0.705324 -1.025338 3 1 0 0.142541 1.346933 -1.804271 4 1 0 0.140261 -1.351682 -1.800998 5 8 0 -2.154604 0.002511 0.219263 6 6 0 -1.465201 1.140861 -0.243850 7 6 0 -1.468932 -1.138331 -0.242461 8 8 0 -1.953403 -2.217363 0.058609 9 8 0 -1.946492 2.221464 0.056673 10 6 0 1.307793 1.356867 0.295767 11 6 0 1.299523 -1.357622 0.297938 12 1 0 1.160363 2.444049 0.189036 13 1 0 2.353541 1.138188 -1.572019 14 1 0 1.146810 -2.444469 0.194262 15 6 0 2.403462 0.757102 -0.517418 16 1 0 3.379499 1.123926 -0.091981 17 6 0 2.400265 -0.765853 -0.514553 18 1 0 3.373471 -1.135196 -0.084930 19 1 0 2.351749 -1.150628 -1.567854 20 6 0 0.848310 0.700562 1.435295 21 1 0 0.352722 1.258496 2.244284 22 6 0 0.844719 -0.696697 1.436914 23 1 0 0.346581 -1.250371 2.247253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578190 0.8579321 0.6508906 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 422.5569692017 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= 12.484249 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424705 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306260 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.442540 Diff=-0.136D+00 RMSDP= 0.282D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403411 Diff= 0.391D-01 RMSDP= 0.119D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.403768 Diff=-0.357D-03 RMSDP= 0.116D-03. It= 7 PL= 0.424D-04 DiagD=F ESCF= -1.403983 Diff=-0.215D-03 RMSDP= 0.147D-04. It= 8 PL= 0.299D-04 DiagD=F ESCF= -1.403887 Diff= 0.961D-04 RMSDP= 0.107D-04. It= 9 PL= 0.199D-04 DiagD=F ESCF= -1.403889 Diff=-0.183D-05 RMSDP= 0.181D-04. It= 10 PL= 0.719D-05 DiagD=F ESCF= -1.403892 Diff=-0.355D-05 RMSDP= 0.343D-05. It= 11 PL= 0.587D-05 DiagD=F ESCF= -1.403891 Diff= 0.150D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.433D-05 DiagD=F ESCF= -1.403891 Diff=-0.106D-06 RMSDP= 0.727D-05. It= 13 PL= 0.182D-04 DiagD=F ESCF= -1.403891 Diff=-0.389D-07 RMSDP= 0.294D-05. It= 14 PL= 0.473D-05 DiagD=F ESCF= -1.403891 Diff= 0.793D-07 RMSDP= 0.221D-05. It= 15 PL= 0.363D-05 DiagD=F ESCF= -1.403891 Diff=-0.775D-07 RMSDP= 0.693D-05. It= 16 PL= 0.364D-06 DiagD=F ESCF= -1.403891 Diff=-0.430D-06 RMSDP= 0.508D-07. It= 17 PL= 0.177D-06 DiagD=F ESCF= -1.403891 Diff= 0.328D-06 RMSDP= 0.357D-07. Energy= -0.051593054021 NIter= 18. Dipole moment= 2.304719 -0.003056 -0.758635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024673 -0.000020146 0.000139814 2 6 0.000042715 -0.000075994 0.000048564 3 1 -0.000090468 0.000066345 -0.000037064 4 1 0.000008042 -0.000033735 0.000042452 5 8 0.000013932 -0.000029562 0.000009415 6 6 0.000059189 -0.000003140 -0.000071510 7 6 -0.000044658 0.000065614 0.000016515 8 8 0.000020949 0.000018745 -0.000031012 9 8 -0.000023144 0.000009763 0.000047193 10 6 0.000114097 -0.000003879 -0.000123224 11 6 -0.000136606 0.000161092 -0.000103468 12 1 0.000045701 -0.000026576 -0.000009387 13 1 0.000007706 0.000014424 -0.000008210 14 1 -0.000032603 0.000012137 0.000005939 15 6 -0.000001140 -0.000000045 0.000017312 16 1 0.000012050 -0.000005154 -0.000008695 17 6 0.000051736 -0.000023996 0.000012030 18 1 0.000010728 0.000006876 0.000002542 19 1 0.000012553 0.000010459 0.000013939 20 6 -0.000088979 -0.000056477 0.000045307 21 1 0.000005736 0.000000096 0.000000049 22 6 0.000029751 -0.000080192 -0.000019536 23 1 0.000007385 -0.000006655 0.000011034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161092 RMS 0.000051378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087954 RMS 0.000018161 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.06242 0.00190 0.00910 0.01124 0.01345 Eigenvalues --- 0.01749 0.02018 0.02102 0.02277 0.02704 Eigenvalues --- 0.03203 0.03362 0.03557 0.03838 0.03991 Eigenvalues --- 0.04711 0.05091 0.05143 0.05357 0.05554 Eigenvalues --- 0.06282 0.06551 0.06850 0.07837 0.08370 Eigenvalues --- 0.08440 0.08512 0.08585 0.08909 0.10178 Eigenvalues --- 0.11395 0.12030 0.12669 0.14066 0.15630 Eigenvalues --- 0.15817 0.19077 0.20993 0.24998 0.25040 Eigenvalues --- 0.27653 0.30390 0.31164 0.31575 0.32198 Eigenvalues --- 0.32466 0.32719 0.32729 0.33120 0.34048 Eigenvalues --- 0.34057 0.34285 0.34285 0.34290 0.34311 Eigenvalues --- 0.34808 0.35449 0.36670 0.42937 0.47651 Eigenvalues --- 0.57838 0.87393 0.979981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12069 -0.00406 0.00312 -0.00179 0.01397 R6 R7 R8 R9 R10 1 0.20921 0.17559 0.00566 -0.00262 0.00775 R11 R12 R13 R14 R15 1 0.00758 -0.00501 -0.04349 -0.15168 -0.00533 R16 R17 R18 R19 R20 1 -0.04260 -0.14439 -0.00457 0.00065 -0.01600 R21 R22 R23 R24 R25 1 -0.00126 -0.00287 0.00115 0.07802 0.00081 R26 R27 A1 A2 A3 1 0.48074 0.41587 0.06361 0.01930 0.00664 A4 A5 A6 A7 A8 1 0.05868 0.01574 0.00350 0.14266 0.12573 A9 A10 A11 A12 A13 1 -0.01520 -0.00946 0.02370 -0.01431 -0.00984 A14 A15 A16 A17 A18 1 0.01749 -0.00772 -0.02308 -0.01914 -0.06473 A19 A20 A21 A22 A23 1 -0.00214 0.01837 0.02519 -0.03114 -0.01207 A24 A25 A26 A27 A28 1 -0.04475 -0.00186 0.01601 0.02011 0.00357 A29 A30 A31 A32 A33 1 -0.01185 0.01359 -0.00483 -0.00134 -0.00059 A34 A35 A36 A37 A38 1 0.00697 -0.00436 0.00156 -0.00575 0.00602 A39 A40 A41 A42 A43 1 -0.00564 0.01041 0.01205 -0.02363 0.01582 A44 A45 A46 A47 A48 1 0.00697 -0.02509 -0.02041 -0.11665 -0.03787 A49 A50 A51 A52 A53 1 -0.01744 -0.10419 -0.02989 -0.02903 -0.04076 A54 A55 A56 A57 D1 1 -0.03750 -0.03895 -0.02675 -0.02242 -0.01327 D2 D3 D4 D5 D6 1 -0.17207 0.17093 0.01213 0.09997 -0.11282 D7 D8 D9 D10 D11 1 -0.04019 -0.03061 0.15040 0.15998 -0.08772 D12 D13 D14 D15 D16 1 0.09644 0.01966 0.01051 -0.14679 -0.15594 D17 D18 D19 D20 D21 1 -0.02222 -0.02946 -0.02996 0.00796 0.01560 D22 D23 D24 D25 D26 1 0.01984 0.05258 0.04526 -0.04505 -0.03798 D27 D28 D29 D30 D31 1 -0.00134 -0.01178 -0.01225 0.03470 0.02426 D32 D33 D34 D35 D36 1 0.02379 -0.08326 -0.09371 -0.09418 0.05393 D37 D38 D39 D40 D41 1 0.04378 -0.00982 -0.01997 0.10815 0.09800 D42 D43 D44 D45 D46 1 0.02355 0.01765 0.00936 -0.01797 -0.02387 D47 D48 D49 D50 D51 1 -0.03216 0.07872 0.07282 0.06452 -0.04718 D52 D53 D54 D55 D56 1 -0.06490 0.01551 -0.00221 -0.08086 -0.09858 D57 D58 D59 D60 D61 1 0.00868 0.01372 0.02043 -0.00488 0.00016 D62 D63 D64 D65 D66 1 0.00687 0.00204 0.00709 0.01379 -0.00811 D67 D68 D69 D70 D71 1 0.00632 -0.01481 -0.00038 -0.13779 0.04641 D72 D73 D74 D75 D76 1 0.12791 -0.03088 0.00339 -0.00877 0.00081 D77 D78 D79 D80 D81 1 -0.01294 0.00241 -0.00943 -0.03218 -0.01683 D82 D83 D84 D85 D86 1 -0.02866 -0.01376 0.00159 -0.01025 -0.00642 D87 D88 D89 D90 D91 1 -0.01557 0.00215 -0.01178 -0.00021 0.02140 D92 D93 D94 D95 D96 1 0.00748 0.01905 0.00267 -0.01126 0.00031 D97 D98 D99 D100 D101 1 -0.01971 -0.03015 -0.03062 0.04307 0.03292 D102 D103 D104 D105 D106 1 0.04035 0.03445 0.02615 -0.04033 -0.05806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07474 -0.12069 0.00003 -0.06242 2 R2 0.01874 -0.00406 0.00001 0.00190 3 R3 0.00648 0.00312 0.00002 0.00910 4 R4 0.01501 -0.00179 0.00003 0.01124 5 R5 0.00603 0.01397 0.00000 0.01345 6 R6 0.14061 0.20921 -0.00001 0.01749 7 R7 0.13812 0.17559 0.00000 0.02018 8 R8 -0.02807 0.00566 0.00001 0.02102 9 R9 -0.02882 -0.00262 0.00000 0.02277 10 R10 -0.00834 0.00775 0.00000 0.02704 11 R11 -0.00834 0.00758 -0.00002 0.03203 12 R12 0.00721 -0.00501 0.00001 0.03362 13 R13 0.04069 -0.04349 0.00000 0.03557 14 R14 0.04451 -0.15168 0.00005 0.03838 15 R15 0.00725 -0.00533 -0.00001 0.03991 16 R16 0.03861 -0.04260 0.00003 0.04711 17 R17 0.04255 -0.14439 -0.00001 0.05091 18 R18 0.00978 -0.00457 0.00003 0.05143 19 R19 0.00899 0.00065 -0.00001 0.05357 20 R20 0.02797 -0.01600 -0.00001 0.05554 21 R21 0.00901 -0.00126 -0.00006 0.06282 22 R22 0.00979 -0.00287 0.00002 0.06551 23 R23 -0.00277 0.00115 0.00000 0.06850 24 R24 -0.02701 0.07802 0.00002 0.07837 25 R25 -0.00273 0.00081 0.00001 0.08370 26 R26 -0.21510 0.48074 -0.00001 0.08440 27 R27 -0.19381 0.41587 0.00001 0.08512 28 A1 -0.05808 0.06361 0.00001 0.08585 29 A2 -0.02061 0.01930 0.00001 0.08909 30 A3 -0.01327 0.00664 0.00014 0.10178 31 A4 -0.06674 0.05868 0.00000 0.11395 32 A5 -0.01862 0.01574 -0.00005 0.12030 33 A6 -0.00723 0.00350 0.00001 0.12669 34 A7 -0.16506 0.14266 0.00006 0.14066 35 A8 -0.15357 0.12573 -0.00002 0.15630 36 A9 0.01202 -0.01520 0.00001 0.15817 37 A10 0.01404 -0.00946 0.00001 0.19077 38 A11 0.01029 0.02370 0.00003 0.20993 39 A12 -0.02438 -0.01431 0.00004 0.24998 40 A13 0.01323 -0.00984 0.00001 0.25040 41 A14 0.01050 0.01749 0.00001 0.27653 42 A15 -0.02378 -0.00772 0.00002 0.30390 43 A16 0.01524 -0.02308 -0.00003 0.31164 44 A17 0.04447 -0.01914 -0.00001 0.31575 45 A18 0.10273 -0.06473 -0.00002 0.32198 46 A19 -0.01130 -0.00214 0.00003 0.32466 47 A20 -0.00839 0.01837 0.00000 0.32719 48 A21 -0.04552 0.02519 -0.00001 0.32729 49 A22 0.03655 -0.03114 -0.00001 0.33120 50 A23 0.03326 -0.01207 0.00000 0.34048 51 A24 0.09284 -0.04475 -0.00001 0.34057 52 A25 -0.01142 -0.00186 0.00000 0.34285 53 A26 -0.01191 0.01601 0.00001 0.34285 54 A27 -0.04248 0.02011 0.00000 0.34290 55 A28 0.00330 0.00357 0.00000 0.34311 56 A29 0.00629 -0.01185 0.00001 0.34808 57 A30 -0.02325 0.01359 0.00004 0.35449 58 A31 -0.00076 -0.00483 0.00000 0.36670 59 A32 0.00785 -0.00134 -0.00007 0.42937 60 A33 0.00795 -0.00059 0.00009 0.47651 61 A34 -0.02521 0.00697 -0.00002 0.57838 62 A35 0.00646 -0.00436 0.00000 0.87393 63 A36 0.00438 0.00156 0.00006 0.97998 64 A37 0.00859 -0.00575 0.000001000.00000 65 A38 0.00840 0.00602 0.000001000.00000 66 A39 -0.00114 -0.00564 0.000001000.00000 67 A40 -0.00317 0.01041 0.000001000.00000 68 A41 -0.01615 0.01205 0.000001000.00000 69 A42 0.02217 -0.02363 0.000001000.00000 70 A43 -0.01816 0.01582 0.000001000.00000 71 A44 -0.00204 0.00697 0.000001000.00000 72 A45 0.02312 -0.02509 0.000001000.00000 73 A46 -0.01269 -0.02041 0.000001000.00000 74 A47 0.17408 -0.11665 0.000001000.00000 75 A48 0.01096 -0.03787 0.000001000.00000 76 A49 0.00842 -0.01744 0.000001000.00000 77 A50 0.16348 -0.10419 0.000001000.00000 78 A51 0.00188 -0.02989 0.000001000.00000 79 A52 0.00794 -0.02903 0.000001000.00000 80 A53 0.04787 -0.04076 0.000001000.00000 81 A54 0.11053 -0.03750 0.000001000.00000 82 A55 0.02594 -0.03895 0.000001000.00000 83 A56 0.03962 -0.02675 0.000001000.00000 84 A57 0.10108 -0.02242 0.000001000.00000 85 D1 0.00153 -0.01327 0.000001000.00000 86 D2 0.19129 -0.17207 0.000001000.00000 87 D3 -0.18997 0.17093 0.000001000.00000 88 D4 -0.00021 0.01213 0.000001000.00000 89 D5 -0.10394 0.09997 0.000001000.00000 90 D6 0.11507 -0.11282 0.000001000.00000 91 D7 -0.00286 -0.04019 0.000001000.00000 92 D8 0.00247 -0.03061 0.000001000.00000 93 D9 -0.19624 0.15040 0.000001000.00000 94 D10 -0.19090 0.15998 0.000001000.00000 95 D11 0.12014 -0.08772 0.000001000.00000 96 D12 -0.09879 0.09644 0.000001000.00000 97 D13 0.00319 0.01966 0.000001000.00000 98 D14 -0.00482 0.01051 0.000001000.00000 99 D15 0.19997 -0.14679 0.000001000.00000 100 D16 0.19196 -0.15594 0.000001000.00000 101 D17 0.00222 -0.02222 0.000001000.00000 102 D18 0.02751 -0.02946 0.000001000.00000 103 D19 0.02519 -0.02996 0.000001000.00000 104 D20 -0.00576 0.00796 0.000001000.00000 105 D21 -0.03323 0.01560 0.000001000.00000 106 D22 -0.03712 0.01984 0.000001000.00000 107 D23 0.00473 0.05258 0.000001000.00000 108 D24 0.00070 0.04526 0.000001000.00000 109 D25 -0.00483 -0.04505 0.000001000.00000 110 D26 0.00134 -0.03798 0.000001000.00000 111 D27 0.01318 -0.00134 0.000001000.00000 112 D28 0.01750 -0.01178 0.000001000.00000 113 D29 0.01733 -0.01225 0.000001000.00000 114 D30 -0.03067 0.03470 0.000001000.00000 115 D31 -0.02636 0.02426 0.000001000.00000 116 D32 -0.02652 0.02379 0.000001000.00000 117 D33 0.15049 -0.08326 0.000001000.00000 118 D34 0.15481 -0.09371 0.000001000.00000 119 D35 0.15464 -0.09418 0.000001000.00000 120 D36 -0.08428 0.05393 0.000001000.00000 121 D37 -0.06314 0.04378 0.000001000.00000 122 D38 0.00329 -0.00982 0.000001000.00000 123 D39 0.02444 -0.01997 0.000001000.00000 124 D40 -0.18570 0.10815 0.000001000.00000 125 D41 -0.16456 0.09800 0.000001000.00000 126 D42 -0.03552 0.02355 0.000001000.00000 127 D43 -0.03600 0.01765 0.000001000.00000 128 D44 -0.03148 0.00936 0.000001000.00000 129 D45 0.02668 -0.01797 0.000001000.00000 130 D46 0.02620 -0.02387 0.000001000.00000 131 D47 0.03072 -0.03216 0.000001000.00000 132 D48 -0.15487 0.07872 0.000001000.00000 133 D49 -0.15535 0.07282 0.000001000.00000 134 D50 -0.15083 0.06452 0.000001000.00000 135 D51 0.08373 -0.04718 0.000001000.00000 136 D52 0.10538 -0.06490 0.000001000.00000 137 D53 -0.02392 0.01551 0.000001000.00000 138 D54 -0.00227 -0.00221 0.000001000.00000 139 D55 0.16461 -0.08086 0.000001000.00000 140 D56 0.18626 -0.09858 0.000001000.00000 141 D57 -0.00062 0.00868 0.000001000.00000 142 D58 0.00152 0.01372 0.000001000.00000 143 D59 -0.00681 0.02043 0.000001000.00000 144 D60 0.00597 -0.00488 0.000001000.00000 145 D61 0.00811 0.00016 0.000001000.00000 146 D62 -0.00022 0.00687 0.000001000.00000 147 D63 -0.00214 0.00204 0.000001000.00000 148 D64 -0.00001 0.00709 0.000001000.00000 149 D65 -0.00833 0.01379 0.000001000.00000 150 D66 0.00079 -0.00811 0.000001000.00000 151 D67 -0.01825 0.00632 0.000001000.00000 152 D68 0.01932 -0.01481 0.000001000.00000 153 D69 0.00028 -0.00038 0.000001000.00000 154 D70 0.19355 -0.13779 0.000001000.00000 155 D71 0.00205 0.04641 0.000001000.00000 156 D72 -0.19157 0.12791 0.000001000.00000 157 D73 -0.00182 -0.03088 0.000001000.00000 158 D74 0.00045 0.00339 0.000001000.00000 159 D75 0.01307 -0.00877 0.000001000.00000 160 D76 0.01840 0.00081 0.000001000.00000 161 D77 0.00820 -0.01294 0.000001000.00000 162 D78 0.00870 0.00241 0.000001000.00000 163 D79 0.02773 -0.00943 0.000001000.00000 164 D80 0.00670 -0.03218 0.000001000.00000 165 D81 0.00719 -0.01683 0.000001000.00000 166 D82 0.02623 -0.02866 0.000001000.00000 167 D83 -0.01387 -0.01376 0.000001000.00000 168 D84 -0.01337 0.00159 0.000001000.00000 169 D85 0.00566 -0.01025 0.000001000.00000 170 D86 0.00728 -0.00642 0.000001000.00000 171 D87 -0.00073 -0.01557 0.000001000.00000 172 D88 -0.01069 0.00215 0.000001000.00000 173 D89 -0.00996 -0.01178 0.000001000.00000 174 D90 -0.02839 -0.00021 0.000001000.00000 175 D91 -0.01784 0.02140 0.000001000.00000 176 D92 -0.01711 0.00748 0.000001000.00000 177 D93 -0.03554 0.01905 0.000001000.00000 178 D94 0.00628 0.00267 0.000001000.00000 179 D95 0.00701 -0.01126 0.000001000.00000 180 D96 -0.01141 0.00031 0.000001000.00000 181 D97 0.00111 -0.01971 0.000001000.00000 182 D98 0.00543 -0.03015 0.000001000.00000 183 D99 0.00526 -0.03062 0.000001000.00000 184 D100 -0.07256 0.04307 0.000001000.00000 185 D101 -0.05141 0.03292 0.000001000.00000 186 D102 -0.02114 0.04035 0.000001000.00000 187 D103 -0.02161 0.03445 0.000001000.00000 188 D104 -0.01709 0.02615 0.000001000.00000 189 D105 0.06642 -0.04033 0.000001000.00000 190 D106 0.08807 -0.05806 0.000001000.00000 RFO step: Lambda0=1.825065971D-08 Lambda=-7.29362741D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062902 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 0.00000 0.00000 0.00013 0.00013 2.66163 R2 2.06525 -0.00002 0.00000 -0.00003 -0.00003 2.06522 R3 2.81389 0.00001 0.00000 0.00010 0.00010 2.81399 R4 2.06544 -0.00001 0.00000 -0.00005 -0.00005 2.06539 R5 2.81437 0.00003 0.00000 0.00002 0.00002 2.81439 R6 4.53852 -0.00006 0.00000 -0.00148 -0.00148 4.53704 R7 4.53119 0.00004 0.00000 0.00082 0.00082 4.53201 R8 2.66283 -0.00001 0.00000 -0.00007 -0.00007 2.66276 R9 2.66234 0.00001 0.00000 0.00004 0.00004 2.66238 R10 2.30644 0.00004 0.00000 0.00004 0.00004 2.30648 R11 2.30645 0.00004 0.00000 0.00005 0.00005 2.30649 R12 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 R13 2.81657 -0.00002 0.00000 -0.00005 -0.00005 2.81652 R14 2.63234 -0.00009 0.00000 -0.00015 -0.00015 2.63220 R15 2.08325 -0.00001 0.00000 -0.00006 -0.00006 2.08319 R16 2.81688 -0.00006 0.00000 -0.00017 -0.00017 2.81671 R17 2.63272 -0.00005 0.00000 -0.00005 -0.00005 2.63267 R18 2.12113 -0.00002 0.00000 -0.00003 -0.00003 2.12110 R19 2.12811 -0.00001 0.00000 -0.00006 -0.00006 2.12805 R20 2.87798 -0.00002 0.00000 -0.00005 -0.00005 2.87793 R21 2.12804 -0.00001 0.00000 0.00000 0.00000 2.12803 R22 2.12108 -0.00001 0.00000 -0.00004 -0.00004 2.12104 R23 2.07987 0.00000 0.00000 0.00001 0.00001 2.07988 R24 2.64045 0.00002 0.00000 -0.00006 -0.00006 2.64039 R25 2.07985 0.00000 0.00000 -0.00002 -0.00002 2.07984 R26 4.09195 -0.00007 0.00000 -0.00168 -0.00168 4.09027 R27 4.08201 0.00006 0.00000 0.00090 0.00090 4.08290 A1 2.20238 -0.00001 0.00000 -0.00022 -0.00022 2.20216 A2 1.86768 -0.00001 0.00000 -0.00011 -0.00011 1.86756 A3 2.10264 0.00002 0.00000 0.00013 0.00013 2.10277 A4 2.20195 -0.00001 0.00000 -0.00023 -0.00023 2.20173 A5 1.86733 0.00000 0.00000 0.00004 0.00004 1.86737 A6 2.10280 0.00001 0.00000 0.00037 0.00037 2.10317 A7 1.12285 -0.00001 0.00000 -0.00018 -0.00018 1.12267 A8 1.12119 0.00001 0.00000 0.00008 0.00008 1.12127 A9 1.88425 0.00000 0.00000 0.00000 0.00000 1.88426 A10 1.90266 0.00001 0.00000 0.00008 0.00008 1.90274 A11 2.35253 -0.00004 0.00000 -0.00021 -0.00021 2.35232 A12 2.02795 0.00003 0.00000 0.00013 0.00013 2.02808 A13 1.90279 -0.00001 0.00000 -0.00001 -0.00001 1.90279 A14 2.35188 0.00001 0.00000 0.00005 0.00005 2.35193 A15 2.02848 0.00000 0.00000 -0.00005 -0.00004 2.02843 A16 1.42480 -0.00002 0.00000 -0.00038 -0.00038 1.42442 A17 1.44843 0.00000 0.00000 0.00029 0.00029 1.44871 A18 2.15714 0.00003 0.00000 0.00023 0.00023 2.15737 A19 2.02904 0.00000 0.00000 -0.00003 -0.00003 2.02901 A20 2.09414 0.00000 0.00000 -0.00016 -0.00016 2.09397 A21 2.09349 0.00000 0.00000 0.00013 0.00013 2.09362 A22 1.42341 0.00002 0.00000 0.00048 0.00048 1.42388 A23 1.44940 -0.00002 0.00000 -0.00022 -0.00022 1.44918 A24 2.16113 -0.00003 0.00000 -0.00059 -0.00059 2.16054 A25 2.02909 0.00000 0.00000 0.00001 0.00001 2.02910 A26 2.09367 0.00001 0.00000 0.00017 0.00017 2.09384 A27 2.09249 0.00000 0.00000 -0.00004 -0.00004 2.09244 A28 1.92122 -0.00001 0.00000 -0.00015 -0.00015 1.92107 A29 1.87543 0.00001 0.00000 0.00020 0.00020 1.87563 A30 1.98213 0.00000 0.00000 -0.00003 -0.00003 1.98210 A31 1.85761 0.00000 0.00000 0.00005 0.00005 1.85766 A32 1.91897 0.00001 0.00000 -0.00010 -0.00010 1.91887 A33 1.90376 -0.00001 0.00000 0.00004 0.00004 1.90380 A34 1.98184 0.00001 0.00000 0.00003 0.00003 1.98187 A35 1.87551 -0.00001 0.00000 -0.00017 -0.00017 1.87535 A36 1.92142 0.00000 0.00000 0.00001 0.00001 1.92143 A37 1.90380 0.00000 0.00000 -0.00001 -0.00001 1.90379 A38 1.91891 0.00000 0.00000 0.00001 0.00001 1.91893 A39 1.85765 0.00001 0.00000 0.00013 0.00013 1.85778 A40 2.10712 0.00000 0.00000 -0.00006 -0.00006 2.10707 A41 2.06343 0.00001 0.00000 0.00001 0.00001 2.06344 A42 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A43 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A44 2.10717 0.00001 0.00000 0.00004 0.00004 2.10721 A45 2.10026 -0.00001 0.00000 -0.00005 -0.00005 2.10021 A46 1.87744 -0.00001 0.00000 -0.00027 -0.00027 1.87717 A47 1.54647 0.00000 0.00000 0.00002 0.00002 1.54648 A48 1.74556 0.00000 0.00000 0.00074 0.00074 1.74630 A49 1.87763 0.00000 0.00000 0.00027 0.00027 1.87790 A50 1.54724 -0.00001 0.00000 0.00002 0.00002 1.54727 A51 1.74582 -0.00001 0.00000 -0.00069 -0.00069 1.74513 A52 1.71201 -0.00003 0.00000 -0.00022 -0.00022 1.71179 A53 1.65406 0.00000 0.00000 0.00030 0.00030 1.65435 A54 1.68719 0.00002 0.00000 0.00009 0.00009 1.68728 A55 1.71016 0.00002 0.00000 0.00021 0.00021 1.71037 A56 1.65650 -0.00002 0.00000 -0.00004 -0.00004 1.65646 A57 1.69019 -0.00002 0.00000 -0.00052 -0.00052 1.68968 D1 0.00027 -0.00001 0.00000 0.00021 0.00021 0.00048 D2 -2.64703 -0.00003 0.00000 -0.00030 -0.00030 -2.64732 D3 2.64878 0.00000 0.00000 -0.00016 -0.00016 2.64862 D4 0.00148 -0.00001 0.00000 -0.00067 -0.00067 0.00081 D5 -1.93512 0.00001 0.00000 0.00038 0.00038 -1.93474 D6 1.75939 0.00001 0.00000 0.00088 0.00088 1.76028 D7 0.00488 0.00000 0.00000 0.00034 0.00034 0.00522 D8 -3.12602 -0.00001 0.00000 0.00006 0.00006 -3.12596 D9 2.68724 0.00001 0.00000 -0.00012 -0.00012 2.68712 D10 -0.44366 -0.00001 0.00000 -0.00040 -0.00040 -0.44406 D11 1.93586 0.00000 0.00000 0.00030 0.00030 1.93616 D12 -1.76018 0.00002 0.00000 0.00075 0.00075 -1.75942 D13 -0.00738 0.00002 0.00000 0.00079 0.00079 -0.00659 D14 3.12418 0.00001 0.00000 0.00068 0.00068 3.12486 D15 -2.68843 0.00001 0.00000 0.00051 0.00051 -2.68791 D16 0.44314 -0.00001 0.00000 0.00040 0.00040 0.44354 D17 -2.21501 0.00002 0.00000 -0.00010 -0.00010 -2.21510 D18 2.00970 0.00001 0.00000 -0.00008 -0.00008 2.00961 D19 -0.11046 0.00002 0.00000 -0.00051 -0.00051 -0.11096 D20 2.21203 0.00001 0.00000 -0.00046 -0.00046 2.21156 D21 -2.01255 0.00000 0.00000 -0.00051 -0.00051 -2.01305 D22 0.10812 -0.00001 0.00000 -0.00087 -0.00087 0.10725 D23 -0.00951 0.00001 0.00000 0.00016 0.00016 -0.00935 D24 3.12363 0.00002 0.00000 0.00038 0.00038 3.12400 D25 0.01043 -0.00002 0.00000 -0.00058 -0.00058 0.00986 D26 -3.12322 -0.00001 0.00000 -0.00049 -0.00049 -3.12371 D27 0.53947 -0.00002 0.00000 -0.00156 -0.00156 0.53791 D28 2.55549 -0.00002 0.00000 -0.00147 -0.00147 2.55402 D29 -1.62061 -0.00002 0.00000 -0.00129 -0.00129 -1.62190 D30 -0.80531 0.00001 0.00000 -0.00128 -0.00128 -0.80659 D31 1.21071 0.00001 0.00000 -0.00119 -0.00119 1.20952 D32 -2.96539 0.00001 0.00000 -0.00102 -0.00102 -2.96640 D33 2.71986 0.00001 0.00000 -0.00108 -0.00108 2.71878 D34 -1.54730 0.00001 0.00000 -0.00099 -0.00099 -1.54829 D35 0.55979 0.00000 0.00000 -0.00081 -0.00081 0.55897 D36 -1.77273 0.00001 0.00000 0.00099 0.00099 -1.77174 D37 1.19983 0.00001 0.00000 0.00068 0.00068 1.20051 D38 -0.01927 0.00000 0.00000 0.00049 0.00049 -0.01878 D39 2.95329 -0.00001 0.00000 0.00018 0.00018 2.95347 D40 2.72441 0.00000 0.00000 0.00031 0.00031 2.72472 D41 -0.58622 0.00000 0.00000 0.00000 0.00000 -0.58622 D42 1.62058 -0.00002 0.00000 -0.00145 -0.00145 1.61912 D43 -2.55559 -0.00002 0.00000 -0.00156 -0.00156 -2.55715 D44 -0.53937 -0.00002 0.00000 -0.00150 -0.00150 -0.54086 D45 2.96427 0.00000 0.00000 -0.00103 -0.00103 2.96324 D46 -1.21189 0.00000 0.00000 -0.00114 -0.00114 -1.21303 D47 0.80433 0.00000 0.00000 -0.00108 -0.00108 0.80326 D48 -0.56488 0.00003 0.00000 -0.00061 -0.00061 -0.56549 D49 1.54214 0.00003 0.00000 -0.00072 -0.00072 1.54142 D50 -2.72482 0.00003 0.00000 -0.00066 -0.00066 -2.72548 D51 -1.19995 0.00001 0.00000 0.00057 0.00057 -1.19938 D52 1.77165 0.00002 0.00000 0.00051 0.00051 1.77216 D53 -2.95393 -0.00001 0.00000 0.00019 0.00019 -2.95374 D54 0.01767 0.00000 0.00000 0.00013 0.00013 0.01780 D55 0.58959 -0.00003 0.00000 -0.00021 -0.00021 0.58939 D56 -2.72199 -0.00002 0.00000 -0.00027 -0.00027 -2.72226 D57 0.00285 -0.00001 0.00000 0.00105 0.00105 0.00390 D58 -2.08817 0.00000 0.00000 0.00125 0.00125 -2.08692 D59 2.16415 -0.00001 0.00000 0.00109 0.00109 2.16525 D60 -2.15845 -0.00001 0.00000 0.00134 0.00134 -2.15711 D61 2.03372 0.00000 0.00000 0.00154 0.00154 2.03526 D62 0.00286 -0.00001 0.00000 0.00138 0.00138 0.00424 D63 2.09391 -0.00001 0.00000 0.00132 0.00132 2.09523 D64 0.00290 0.00000 0.00000 0.00151 0.00151 0.00441 D65 -2.02797 0.00000 0.00000 0.00136 0.00136 -2.02661 D66 -0.00127 0.00002 0.00000 0.00049 0.00049 -0.00078 D67 -2.97357 0.00001 0.00000 0.00055 0.00055 -2.97303 D68 2.97199 0.00001 0.00000 0.00018 0.00018 2.97217 D69 -0.00031 0.00001 0.00000 0.00023 0.00023 -0.00008 D70 1.77342 -0.00002 0.00000 0.00035 0.00035 1.77377 D71 -1.86126 0.00000 0.00000 -0.00002 -0.00002 -1.86128 D72 -1.77190 0.00000 0.00000 0.00051 0.00051 -1.77139 D73 1.86399 -0.00002 0.00000 0.00001 0.00001 1.86399 D74 0.00125 -0.00001 0.00000 0.00065 0.00065 0.00190 D75 -1.94985 0.00002 0.00000 0.00037 0.00037 -1.94948 D76 1.20244 0.00000 0.00000 0.00009 0.00009 1.20253 D77 -3.12840 0.00000 0.00000 -0.00050 -0.00050 -3.12890 D78 1.10573 0.00000 0.00000 -0.00049 -0.00049 1.10524 D79 -1.00505 0.00000 0.00000 -0.00070 -0.00070 -1.00575 D80 0.92567 0.00001 0.00000 -0.00021 -0.00021 0.92545 D81 -1.12339 0.00001 0.00000 -0.00021 -0.00021 -1.12360 D82 3.04902 0.00002 0.00000 -0.00041 -0.00041 3.04860 D83 -1.18128 -0.00001 0.00000 -0.00040 -0.00040 -1.18168 D84 3.05285 -0.00001 0.00000 -0.00040 -0.00040 3.05245 D85 0.94207 0.00000 0.00000 -0.00060 -0.00060 0.94147 D86 1.94755 0.00002 0.00000 0.00082 0.00082 1.94837 D87 -1.20407 0.00001 0.00000 0.00071 0.00071 -1.20336 D88 3.12617 0.00001 0.00000 -0.00042 -0.00042 3.12574 D89 -1.10772 0.00000 0.00000 -0.00038 -0.00038 -1.10810 D90 1.00300 0.00000 0.00000 -0.00052 -0.00052 1.00248 D91 -0.92802 0.00000 0.00000 -0.00060 -0.00060 -0.92862 D92 1.12128 0.00000 0.00000 -0.00056 -0.00056 1.12072 D93 -3.05118 -0.00001 0.00000 -0.00070 -0.00070 -3.05188 D94 1.17925 0.00001 0.00000 -0.00027 -0.00027 1.17899 D95 -3.05463 0.00000 0.00000 -0.00023 -0.00023 -3.05486 D96 -0.94391 0.00000 0.00000 -0.00037 -0.00037 -0.94428 D97 0.96546 -0.00002 0.00000 -0.00139 -0.00139 0.96408 D98 2.98149 -0.00002 0.00000 -0.00130 -0.00130 2.98019 D99 -1.19461 -0.00002 0.00000 -0.00112 -0.00112 -1.19573 D100 -1.82324 0.00002 0.00000 0.00074 0.00074 -1.82250 D101 1.14932 0.00001 0.00000 0.00043 0.00043 1.14975 D102 1.19431 -0.00001 0.00000 -0.00125 -0.00125 1.19306 D103 -2.98186 -0.00001 0.00000 -0.00136 -0.00136 -2.98321 D104 -0.96563 -0.00001 0.00000 -0.00129 -0.00129 -0.96693 D105 -1.15040 0.00001 0.00000 0.00016 0.00016 -1.15024 D106 1.82120 0.00001 0.00000 0.00010 0.00010 1.82130 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002726 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.555745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448674 -1.382104 0.203229 2 6 0 1.636134 -1.246337 -1.186098 3 1 0 0.906785 -2.187447 0.705368 4 1 0 1.265368 -1.927422 -1.956299 5 8 0 3.466789 -0.202608 -0.123069 6 6 0 2.609396 -0.725189 0.865499 7 6 0 2.913565 -0.506350 -1.382670 8 8 0 3.551366 -0.136160 -2.355242 9 8 0 2.959229 -0.561845 2.023362 10 6 0 -0.135075 -0.025810 0.783892 11 6 0 0.231893 0.235780 -1.892877 12 1 0 -0.138805 -0.245421 1.864100 13 1 0 -1.240276 -1.790642 0.242287 14 1 0 0.521310 0.226332 -2.956544 15 6 0 -1.183724 -0.703258 -0.030238 16 1 0 -2.175709 -0.251765 0.253060 17 6 0 -0.979573 -0.554057 -1.532033 18 1 0 -1.870768 -0.026300 -1.974028 19 1 0 -0.937910 -1.566278 -2.015221 20 6 0 0.467582 1.138100 0.312419 21 1 0 0.927850 1.855024 1.009231 22 6 0 0.656135 1.273184 -1.065426 23 1 0 1.266292 2.097540 -1.464767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408475 0.000000 3 H 1.092870 2.235013 0.000000 4 H 2.234845 1.092956 2.698271 0.000000 5 O 2.360184 2.360233 3.343578 3.343945 0.000000 6 C 1.489098 2.329782 2.250050 3.348778 1.409071 7 C 2.329790 1.489312 3.348605 2.250566 1.408868 8 O 3.538285 2.503498 4.535297 2.931477 2.234763 9 O 2.503494 3.538325 2.931248 4.535600 2.234689 10 C 2.164478 2.916800 2.400898 3.617460 3.718503 11 C 2.914063 2.160578 3.616404 2.398236 3.713349 12 H 2.563324 3.668235 2.491462 4.404120 4.117157 13 H 2.720089 3.257343 2.231988 3.336276 4.981144 14 H 3.664865 2.558528 4.402785 2.488527 4.109552 15 C 2.728527 3.095568 2.667238 3.347587 4.678305 16 H 3.796881 4.194102 3.667862 4.419288 5.655234 17 C 3.097287 2.727792 3.351459 2.665689 4.677482 18 H 4.194920 3.795746 4.423180 3.667415 5.652138 19 H 3.263621 2.723143 3.345199 2.233457 4.984096 20 C 2.706639 3.049033 3.377361 3.896276 3.313969 21 H 3.376374 3.865175 4.053930 4.818214 3.458637 22 C 3.047649 2.706094 3.895447 3.377677 3.311462 23 H 3.863081 3.375789 4.816621 4.054864 3.454421 6 7 8 9 10 6 C 0.000000 7 C 2.279182 0.000000 8 O 3.406968 1.220544 0.000000 9 O 1.220537 3.406790 4.438919 0.000000 10 C 2.833357 3.770824 4.843158 3.376142 0.000000 11 C 3.766247 2.828858 3.372095 4.838543 2.714440 12 H 2.963105 4.463917 5.606437 3.118221 1.102312 13 H 4.042717 4.641582 5.695989 4.724194 2.151612 14 H 4.457971 2.955806 3.110338 5.600369 3.805953 15 C 3.897510 4.319215 5.305499 4.626157 1.490439 16 H 4.847313 5.351741 6.294123 5.440378 2.120619 17 C 4.319508 3.896295 4.624037 5.306135 2.521058 18 H 5.350069 4.844585 5.436629 6.292441 3.258643 19 H 4.646435 4.044431 4.723817 5.701467 3.294331 20 C 2.892250 3.400055 4.271987 3.467772 1.392899 21 H 3.083141 3.903888 4.708219 3.316055 2.172124 22 C 3.396645 2.891951 3.468752 4.267574 2.394447 23 H 3.898957 3.082287 3.317216 4.701639 3.395425 11 12 13 14 15 11 C 0.000000 12 H 3.805764 0.000000 13 H 3.291289 2.496242 0.000000 14 H 1.102379 4.888446 4.171796 0.000000 15 C 2.520949 2.211331 1.122440 3.512057 0.000000 16 H 3.261792 2.597011 1.800914 4.219483 1.126116 17 C 1.490536 3.512245 2.178376 2.211535 1.522934 18 H 2.120485 4.216508 2.902150 2.598307 2.169936 19 H 2.151933 4.175207 2.288690 2.495768 2.178390 20 C 2.394381 2.165536 3.391051 3.394160 2.496963 21 H 3.395370 2.506077 4.310435 4.306424 3.476212 22 C 1.393149 3.394144 3.833212 2.165734 2.891888 23 H 2.172421 4.306404 4.931011 2.506355 3.988097 16 17 18 19 20 16 H 0.000000 17 C 2.169949 0.000000 18 H 2.259147 1.126106 0.000000 19 H 2.899170 1.122407 1.800959 0.000000 20 C 2.987011 2.891307 3.471534 3.834967 0.000000 21 H 3.826543 3.987475 4.502386 4.932918 1.100625 22 C 3.476092 2.496412 2.983196 3.391996 1.397232 23 H 4.507497 3.475543 3.822459 4.311040 2.171832 21 22 23 21 H 0.000000 22 C 2.171766 0.000000 23 H 2.508790 1.100603 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 -0.277295 0.703879 -1.026709 2 6 0 -0.277517 -0.704596 -1.025747 3 1 0 0.141721 1.348346 -1.803530 4 1 0 0.141837 -1.349924 -1.801794 5 8 0 -2.154731 0.000869 0.218877 6 6 0 -1.466371 1.140060 -0.243600 7 6 0 -1.467605 -1.139122 -0.242849 8 8 0 -1.950804 -2.218761 0.058189 9 8 0 -1.948634 2.220157 0.057269 10 6 0 1.306671 1.357352 0.295785 11 6 0 1.300509 -1.357080 0.297959 12 1 0 1.158701 2.444490 0.189358 13 1 0 2.351787 1.138882 -1.572220 14 1 0 1.148403 -2.443943 0.193880 15 6 0 2.402731 0.758432 -0.517453 16 1 0 3.378575 1.126521 -0.092746 17 6 0 2.401154 -0.764497 -0.513905 18 1 0 3.374344 -1.132601 -0.083189 19 1 0 2.353889 -1.149801 -1.567045 20 6 0 0.847476 0.700736 1.435155 21 1 0 0.351239 1.258340 2.243982 22 6 0 0.844670 -0.696492 1.436687 23 1 0 0.346312 -1.250443 2.246689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579010 0.8580333 0.6509233 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 422.5699595797 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= 12.484370 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424722 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306282 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442563 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403428 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.403783 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.401D-04 DiagD=F ESCF= -1.403996 Diff=-0.213D-03 RMSDP= 0.142D-04. It= 8 PL= 0.276D-04 DiagD=F ESCF= -1.403900 Diff= 0.956D-04 RMSDP= 0.103D-04. It= 9 PL= 0.183D-04 DiagD=F ESCF= -1.403902 Diff=-0.172D-05 RMSDP= 0.172D-04. It= 10 PL= 0.682D-05 DiagD=F ESCF= -1.403905 Diff=-0.322D-05 RMSDP= 0.339D-05. It= 11 PL= 0.558D-05 DiagD=F ESCF= -1.403904 Diff= 0.132D-05 RMSDP= 0.256D-05. 3-point extrapolation. It= 12 PL= 0.412D-05 DiagD=F ESCF= -1.403904 Diff=-0.103D-06 RMSDP= 0.723D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403904 Diff=-0.374D-07 RMSDP= 0.290D-05. It= 14 PL= 0.448D-05 DiagD=F ESCF= -1.403904 Diff= 0.763D-07 RMSDP= 0.218D-05. It= 15 PL= 0.346D-05 DiagD=F ESCF= -1.403904 Diff=-0.754D-07 RMSDP= 0.690D-05. It= 16 PL= 0.347D-06 DiagD=F ESCF= -1.403905 Diff=-0.426D-06 RMSDP= 0.619D-07. It= 17 PL= 0.172D-06 DiagD=F ESCF= -1.403904 Diff= 0.326D-06 RMSDP= 0.444D-07. Energy= -0.051593539932 NIter= 18. Dipole moment= 2.304738 -0.000874 -0.758624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012105 -0.000010657 0.000050317 2 6 0.000045352 -0.000018344 0.000054476 3 1 -0.000066510 0.000033221 -0.000017164 4 1 0.000018191 -0.000020311 0.000021375 5 8 -0.000002678 -0.000021787 0.000017595 6 6 0.000021908 0.000013294 -0.000009223 7 6 -0.000029668 -0.000004264 -0.000025021 8 8 -0.000008831 0.000004688 0.000011780 9 8 -0.000015464 0.000002901 -0.000004534 10 6 0.000076414 -0.000076184 -0.000025838 11 6 -0.000070757 0.000126494 -0.000081942 12 1 0.000027754 -0.000028607 0.000009320 13 1 -0.000011201 -0.000002758 0.000000450 14 1 -0.000016512 0.000017665 -0.000005599 15 6 -0.000016012 -0.000023026 0.000009888 16 1 0.000006700 0.000004537 -0.000003943 17 6 0.000009523 -0.000030007 0.000004066 18 1 -0.000005625 -0.000003896 -0.000004022 19 1 0.000007449 -0.000001634 0.000007443 20 6 -0.000028207 0.000063721 0.000019628 21 1 -0.000000941 0.000010415 -0.000001509 22 6 0.000041853 -0.000038224 -0.000028597 23 1 0.000005157 0.000002764 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126494 RMS 0.000032474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055284 RMS 0.000011783 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.06186 0.00281 0.00894 0.01056 0.01344 Eigenvalues --- 0.01742 0.02018 0.02086 0.02279 0.02705 Eigenvalues --- 0.03176 0.03371 0.03583 0.03808 0.03991 Eigenvalues --- 0.04696 0.05087 0.05135 0.05355 0.05554 Eigenvalues --- 0.06232 0.06532 0.06849 0.07827 0.08370 Eigenvalues --- 0.08437 0.08511 0.08579 0.08885 0.09958 Eigenvalues --- 0.11394 0.12005 0.12668 0.14037 0.15627 Eigenvalues --- 0.15814 0.19079 0.21001 0.24992 0.25042 Eigenvalues --- 0.27654 0.30392 0.31165 0.31577 0.32197 Eigenvalues --- 0.32471 0.32719 0.32729 0.33120 0.34048 Eigenvalues --- 0.34058 0.34285 0.34285 0.34291 0.34311 Eigenvalues --- 0.34807 0.35459 0.36671 0.42989 0.47653 Eigenvalues --- 0.58031 0.87393 0.983041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12007 -0.00473 0.00345 -0.00209 0.01448 R6 R7 R8 R9 R10 1 0.20783 0.17678 0.00580 -0.00238 0.00781 R11 R12 R13 R14 R15 1 0.00771 -0.00524 -0.04329 -0.15275 -0.00552 R16 R17 R18 R19 R20 1 -0.04269 -0.14412 -0.00469 0.00059 -0.01579 R21 R22 R23 R24 R25 1 -0.00123 -0.00300 0.00102 0.07827 0.00061 R26 R27 A1 A2 A3 1 0.47894 0.41697 0.06288 0.01914 0.00795 A4 A5 A6 A7 A8 1 0.05797 0.01574 0.00433 0.14240 0.12575 A9 A10 A11 A12 A13 1 -0.01514 -0.00931 0.02256 -0.01331 -0.00989 A14 A15 A16 A17 A18 1 0.01705 -0.00723 -0.02368 -0.01984 -0.06395 A19 A20 A21 A22 A23 1 -0.00188 0.01809 0.02545 -0.03063 -0.01246 A24 A25 A26 A27 A28 1 -0.04573 -0.00230 0.01644 0.02037 0.00335 A29 A30 A31 A32 A33 1 -0.01138 0.01317 -0.00469 -0.00124 -0.00063 A34 A35 A36 A37 A38 1 0.00725 -0.00500 0.00151 -0.00547 0.00580 A39 A40 A41 A42 A43 1 -0.00529 0.01030 0.01235 -0.02386 0.01553 A44 A45 A46 A47 A48 1 0.00751 -0.02538 -0.02101 -0.11637 -0.03814 A49 A50 A51 A52 A53 1 -0.01696 -0.10401 -0.03091 -0.03052 -0.04060 A54 A55 A56 A57 D1 1 -0.03677 -0.03822 -0.02742 -0.02320 -0.01531 D2 D3 D4 D5 D6 1 -0.17474 0.16996 0.01052 0.10066 -0.11288 D7 D8 D9 D10 D11 1 -0.03916 -0.03137 0.15182 0.15961 -0.08712 D12 D13 D14 D15 D16 1 0.09751 0.02135 0.01138 -0.14524 -0.15521 D17 D18 D19 D20 D21 1 -0.01970 -0.02750 -0.02797 0.00898 0.01613 D22 D23 D24 D25 D26 1 0.02020 0.05262 0.04670 -0.04608 -0.03835 D27 D28 D29 D30 D31 1 -0.00152 -0.01164 -0.01210 0.03564 0.02551 D32 D33 D34 D35 D36 1 0.02506 -0.08289 -0.09301 -0.09347 0.05384 D37 D38 D39 D40 D41 1 0.04346 -0.01037 -0.02074 0.10829 0.09792 D42 D43 D44 D45 D46 1 0.02363 0.01781 0.00955 -0.01742 -0.02323 D47 D48 D49 D50 D51 1 -0.03149 0.08013 0.07431 0.06605 -0.04691 D52 D53 D54 D55 D56 1 -0.06493 0.01544 -0.00257 -0.08164 -0.09965 D57 D58 D59 D60 D61 1 0.00747 0.01294 0.01919 -0.00559 -0.00011 D62 D63 D64 D65 D66 1 0.00614 0.00113 0.00661 0.01285 -0.00807 D67 D68 D69 D70 D71 1 0.00657 -0.01498 -0.00034 -0.13951 0.04576 D72 D73 D74 D75 D76 1 0.12632 -0.03312 0.00212 -0.00693 0.00086 D77 D78 D79 D80 D81 1 -0.01157 0.00374 -0.00849 -0.03005 -0.01474 D82 D83 D84 D85 D86 1 -0.02697 -0.01288 0.00242 -0.00980 -0.00462 D87 D88 D89 D90 D91 1 -0.01459 0.00356 -0.01085 0.00075 0.02219 D92 D93 D94 D95 D96 1 0.00779 0.01938 0.00434 -0.01006 0.00154 D97 D98 D99 D100 D101 1 -0.02033 -0.03045 -0.03091 0.04389 0.03352 D102 D103 D104 D105 D106 1 0.04050 0.03469 0.02643 -0.03991 -0.05792 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07471 -0.12007 0.00000 -0.06186 2 R2 0.01875 -0.00473 -0.00002 0.00281 3 R3 0.00647 0.00345 0.00001 0.00894 4 R4 0.01502 -0.00209 0.00002 0.01056 5 R5 0.00602 0.01448 0.00000 0.01344 6 R6 0.14075 0.20783 -0.00001 0.01742 7 R7 0.13800 0.17678 0.00000 0.02018 8 R8 -0.02805 0.00580 0.00001 0.02086 9 R9 -0.02881 -0.00238 0.00000 0.02279 10 R10 -0.00834 0.00781 0.00000 0.02705 11 R11 -0.00835 0.00771 -0.00003 0.03176 12 R12 0.00721 -0.00524 0.00000 0.03371 13 R13 0.04073 -0.04329 -0.00002 0.03583 14 R14 0.04456 -0.15275 -0.00002 0.03808 15 R15 0.00725 -0.00552 0.00000 0.03991 16 R16 0.03860 -0.04269 0.00001 0.04696 17 R17 0.04253 -0.14412 -0.00001 0.05087 18 R18 0.00978 -0.00469 0.00001 0.05135 19 R19 0.00900 0.00059 -0.00001 0.05355 20 R20 0.02799 -0.01579 0.00000 0.05554 21 R21 0.00901 -0.00123 -0.00003 0.06232 22 R22 0.00980 -0.00300 0.00001 0.06532 23 R23 -0.00277 0.00102 0.00000 0.06849 24 R24 -0.02701 0.07827 0.00002 0.07827 25 R25 -0.00273 0.00061 0.00000 0.08370 26 R26 -0.21494 0.47894 0.00000 0.08437 27 R27 -0.19395 0.41697 0.00001 0.08511 28 A1 -0.05804 0.06288 0.00000 0.08579 29 A2 -0.02061 0.01914 0.00001 0.08885 30 A3 -0.01338 0.00795 0.00010 0.09958 31 A4 -0.06673 0.05797 0.00000 0.11394 32 A5 -0.01861 0.01574 -0.00003 0.12005 33 A6 -0.00720 0.00433 0.00002 0.12668 34 A7 -0.16503 0.14240 0.00004 0.14037 35 A8 -0.15360 0.12575 0.00001 0.15627 36 A9 0.01202 -0.01514 0.00001 0.15814 37 A10 0.01403 -0.00931 0.00000 0.19079 38 A11 0.01032 0.02256 -0.00001 0.21001 39 A12 -0.02439 -0.01331 0.00002 0.24992 40 A13 0.01321 -0.00989 0.00001 0.25042 41 A14 0.01050 0.01705 -0.00001 0.27654 42 A15 -0.02377 -0.00723 -0.00001 0.30392 43 A16 0.01531 -0.02368 -0.00001 0.31165 44 A17 0.04441 -0.01984 0.00002 0.31577 45 A18 0.10271 -0.06395 -0.00002 0.32197 46 A19 -0.01130 -0.00188 -0.00002 0.32471 47 A20 -0.00837 0.01809 0.00001 0.32719 48 A21 -0.04555 0.02545 0.00001 0.32729 49 A22 0.03649 -0.03063 -0.00002 0.33120 50 A23 0.03331 -0.01246 0.00001 0.34048 51 A24 0.09290 -0.04573 0.00000 0.34058 52 A25 -0.01140 -0.00230 0.00000 0.34285 53 A26 -0.01191 0.01644 0.00000 0.34285 54 A27 -0.04245 0.02037 -0.00001 0.34291 55 A28 0.00329 0.00335 -0.00001 0.34311 56 A29 0.00626 -0.01138 0.00003 0.34807 57 A30 -0.02320 0.01317 -0.00004 0.35459 58 A31 -0.00075 -0.00469 0.00000 0.36671 59 A32 0.00785 -0.00124 0.00005 0.42989 60 A33 0.00793 -0.00063 0.00000 0.47653 61 A34 -0.02524 0.00725 0.00001 0.58031 62 A35 0.00647 -0.00500 0.00000 0.87393 63 A36 0.00440 0.00151 -0.00002 0.98304 64 A37 0.00860 -0.00547 0.000001000.00000 65 A38 0.00840 0.00580 0.000001000.00000 66 A39 -0.00116 -0.00529 0.000001000.00000 67 A40 -0.00318 0.01030 0.000001000.00000 68 A41 -0.01611 0.01235 0.000001000.00000 69 A42 0.02215 -0.02386 0.000001000.00000 70 A43 -0.01818 0.01553 0.000001000.00000 71 A44 -0.00203 0.00751 0.000001000.00000 72 A45 0.02313 -0.02538 0.000001000.00000 73 A46 -0.01265 -0.02101 0.000001000.00000 74 A47 0.17408 -0.11637 0.000001000.00000 75 A48 0.01088 -0.03814 0.000001000.00000 76 A49 0.00840 -0.01696 0.000001000.00000 77 A50 0.16349 -0.10401 0.000001000.00000 78 A51 0.00194 -0.03091 0.000001000.00000 79 A52 0.00798 -0.03052 0.000001000.00000 80 A53 0.04783 -0.04060 0.000001000.00000 81 A54 0.11052 -0.03677 0.000001000.00000 82 A55 0.02592 -0.03822 0.000001000.00000 83 A56 0.03962 -0.02742 0.000001000.00000 84 A57 0.10113 -0.02320 0.000001000.00000 85 D1 0.00154 -0.01531 0.000001000.00000 86 D2 0.19131 -0.17474 0.000001000.00000 87 D3 -0.18991 0.16996 0.000001000.00000 88 D4 -0.00013 0.01052 0.000001000.00000 89 D5 -0.10395 0.10066 0.000001000.00000 90 D6 0.11499 -0.11288 0.000001000.00000 91 D7 -0.00289 -0.03916 0.000001000.00000 92 D8 0.00246 -0.03137 0.000001000.00000 93 D9 -0.19623 0.15182 0.000001000.00000 94 D10 -0.19087 0.15961 0.000001000.00000 95 D11 0.12006 -0.08712 0.000001000.00000 96 D12 -0.09894 0.09751 0.000001000.00000 97 D13 0.00310 0.02135 0.000001000.00000 98 D14 -0.00492 0.01138 0.000001000.00000 99 D15 0.19996 -0.14524 0.000001000.00000 100 D16 0.19195 -0.15521 0.000001000.00000 101 D17 0.00225 -0.01970 0.000001000.00000 102 D18 0.02756 -0.02750 0.000001000.00000 103 D19 0.02523 -0.02797 0.000001000.00000 104 D20 -0.00569 0.00898 0.000001000.00000 105 D21 -0.03312 0.01613 0.000001000.00000 106 D22 -0.03703 0.02020 0.000001000.00000 107 D23 0.00470 0.05262 0.000001000.00000 108 D24 0.00065 0.04670 0.000001000.00000 109 D25 -0.00477 -0.04608 0.000001000.00000 110 D26 0.00140 -0.03835 0.000001000.00000 111 D27 0.01336 -0.00152 0.000001000.00000 112 D28 0.01766 -0.01164 0.000001000.00000 113 D29 0.01748 -0.01210 0.000001000.00000 114 D30 -0.03054 0.03564 0.000001000.00000 115 D31 -0.02623 0.02551 0.000001000.00000 116 D32 -0.02642 0.02506 0.000001000.00000 117 D33 0.15061 -0.08289 0.000001000.00000 118 D34 0.15491 -0.09301 0.000001000.00000 119 D35 0.15473 -0.09347 0.000001000.00000 120 D36 -0.08439 0.05384 0.000001000.00000 121 D37 -0.06321 0.04346 0.000001000.00000 122 D38 0.00322 -0.01037 0.000001000.00000 123 D39 0.02441 -0.02074 0.000001000.00000 124 D40 -0.18575 0.10829 0.000001000.00000 125 D41 -0.16456 0.09792 0.000001000.00000 126 D42 -0.03536 0.02363 0.000001000.00000 127 D43 -0.03582 0.01781 0.000001000.00000 128 D44 -0.03131 0.00955 0.000001000.00000 129 D45 0.02679 -0.01742 0.000001000.00000 130 D46 0.02632 -0.02323 0.000001000.00000 131 D47 0.03084 -0.03149 0.000001000.00000 132 D48 -0.15481 0.08013 0.000001000.00000 133 D49 -0.15528 0.07431 0.000001000.00000 134 D50 -0.15076 0.06605 0.000001000.00000 135 D51 0.08367 -0.04691 0.000001000.00000 136 D52 0.10534 -0.06493 0.000001000.00000 137 D53 -0.02396 0.01544 0.000001000.00000 138 D54 -0.00230 -0.00257 0.000001000.00000 139 D55 0.16464 -0.08164 0.000001000.00000 140 D56 0.18630 -0.09965 0.000001000.00000 141 D57 -0.00076 0.00747 0.000001000.00000 142 D58 0.00137 0.01294 0.000001000.00000 143 D59 -0.00694 0.01919 0.000001000.00000 144 D60 0.00581 -0.00559 0.000001000.00000 145 D61 0.00793 -0.00011 0.000001000.00000 146 D62 -0.00038 0.00614 0.000001000.00000 147 D63 -0.00230 0.00113 0.000001000.00000 148 D64 -0.00017 0.00661 0.000001000.00000 149 D65 -0.00848 0.01285 0.000001000.00000 150 D66 0.00074 -0.00807 0.000001000.00000 151 D67 -0.01831 0.00657 0.000001000.00000 152 D68 0.01930 -0.01498 0.000001000.00000 153 D69 0.00025 -0.00034 0.000001000.00000 154 D70 0.19352 -0.13951 0.000001000.00000 155 D71 0.00207 0.04576 0.000001000.00000 156 D72 -0.19159 0.12632 0.000001000.00000 157 D73 -0.00182 -0.03312 0.000001000.00000 158 D74 0.00039 0.00212 0.000001000.00000 159 D75 0.01304 -0.00693 0.000001000.00000 160 D76 0.01839 0.00086 0.000001000.00000 161 D77 0.00825 -0.01157 0.000001000.00000 162 D78 0.00876 0.00374 0.000001000.00000 163 D79 0.02778 -0.00849 0.000001000.00000 164 D80 0.00675 -0.03005 0.000001000.00000 165 D81 0.00726 -0.01474 0.000001000.00000 166 D82 0.02628 -0.02697 0.000001000.00000 167 D83 -0.01385 -0.01288 0.000001000.00000 168 D84 -0.01334 0.00242 0.000001000.00000 169 D85 0.00568 -0.00980 0.000001000.00000 170 D86 0.00721 -0.00462 0.000001000.00000 171 D87 -0.00081 -0.01459 0.000001000.00000 172 D88 -0.01066 0.00356 0.000001000.00000 173 D89 -0.00990 -0.01085 0.000001000.00000 174 D90 -0.02835 0.00075 0.000001000.00000 175 D91 -0.01776 0.02219 0.000001000.00000 176 D92 -0.01700 0.00779 0.000001000.00000 177 D93 -0.03545 0.01938 0.000001000.00000 178 D94 0.00628 0.00434 0.000001000.00000 179 D95 0.00704 -0.01006 0.000001000.00000 180 D96 -0.01141 0.00154 0.000001000.00000 181 D97 0.00126 -0.02033 0.000001000.00000 182 D98 0.00557 -0.03045 0.000001000.00000 183 D99 0.00538 -0.03091 0.000001000.00000 184 D100 -0.07265 0.04389 0.000001000.00000 185 D101 -0.05146 0.03352 0.000001000.00000 186 D102 -0.02101 0.04050 0.000001000.00000 187 D103 -0.02147 0.03469 0.000001000.00000 188 D104 -0.01696 0.02643 0.000001000.00000 189 D105 0.06640 -0.03991 0.000001000.00000 190 D106 0.08807 -0.05792 0.000001000.00000 RFO step: Lambda0=3.903296089D-11 Lambda=-4.48070350D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062027 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 0.00000 0.00000 -0.00001 -0.00001 2.66162 R2 2.06522 0.00000 0.00000 0.00003 0.00003 2.06526 R3 2.81399 -0.00001 0.00000 0.00003 0.00003 2.81402 R4 2.06539 -0.00001 0.00000 -0.00007 -0.00007 2.06531 R5 2.81439 -0.00003 0.00000 -0.00021 -0.00021 2.81418 R6 4.53704 -0.00004 0.00000 -0.00150 -0.00150 4.53553 R7 4.53201 0.00003 0.00000 0.00121 0.00121 4.53322 R8 2.66276 -0.00002 0.00000 -0.00011 -0.00011 2.66265 R9 2.66238 0.00001 0.00000 0.00010 0.00010 2.66247 R10 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R11 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30648 R12 2.08307 0.00001 0.00000 0.00009 0.00009 2.08316 R13 2.81652 0.00002 0.00000 0.00011 0.00011 2.81663 R14 2.63220 0.00005 0.00000 0.00029 0.00029 2.63249 R15 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08319 R16 2.81671 0.00002 0.00000 0.00008 0.00008 2.81678 R17 2.63267 -0.00001 0.00000 -0.00006 -0.00006 2.63261 R18 2.12110 0.00000 0.00000 0.00003 0.00003 2.12114 R19 2.12805 -0.00001 0.00000 -0.00004 -0.00004 2.12801 R20 2.87793 0.00001 0.00000 0.00005 0.00005 2.87798 R21 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R22 2.12104 0.00000 0.00000 -0.00001 -0.00001 2.12103 R23 2.07988 0.00001 0.00000 0.00004 0.00004 2.07991 R24 2.64039 0.00003 0.00000 0.00010 0.00010 2.64049 R25 2.07984 0.00000 0.00000 0.00002 0.00002 2.07986 R26 4.09027 -0.00004 0.00000 -0.00145 -0.00145 4.08882 R27 4.08290 0.00006 0.00000 0.00140 0.00140 4.08430 A1 2.20216 0.00000 0.00000 -0.00020 -0.00020 2.20196 A2 1.86756 0.00000 0.00000 -0.00004 -0.00004 1.86752 A3 2.10277 0.00001 0.00000 0.00025 0.00025 2.10302 A4 2.20173 0.00000 0.00000 -0.00020 -0.00020 2.20153 A5 1.86737 0.00001 0.00000 0.00008 0.00008 1.86745 A6 2.10317 0.00000 0.00000 0.00019 0.00019 2.10337 A7 1.12267 0.00000 0.00000 -0.00005 -0.00005 1.12262 A8 1.12127 0.00001 0.00000 0.00016 0.00016 1.12143 A9 1.88426 0.00000 0.00000 0.00003 0.00003 1.88429 A10 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A11 2.35232 -0.00001 0.00000 -0.00011 -0.00011 2.35221 A12 2.02808 0.00001 0.00000 0.00013 0.00013 2.02821 A13 1.90279 0.00000 0.00000 -0.00004 -0.00004 1.90274 A14 2.35193 0.00000 0.00000 0.00008 0.00008 2.35201 A15 2.02843 0.00000 0.00000 -0.00003 -0.00003 2.02840 A16 1.42442 -0.00002 0.00000 -0.00051 -0.00051 1.42391 A17 1.44871 -0.00001 0.00000 0.00012 0.00012 1.44883 A18 2.15737 0.00002 0.00000 0.00040 0.00040 2.15777 A19 2.02901 0.00000 0.00000 -0.00008 -0.00008 2.02893 A20 2.09397 0.00001 0.00000 -0.00003 -0.00003 2.09395 A21 2.09362 0.00000 0.00000 0.00008 0.00008 2.09370 A22 1.42388 0.00002 0.00000 0.00053 0.00053 1.42442 A23 1.44918 -0.00002 0.00000 -0.00041 -0.00041 1.44877 A24 2.16054 -0.00001 0.00000 -0.00066 -0.00066 2.15988 A25 2.02910 0.00000 0.00000 0.00008 0.00008 2.02918 A26 2.09384 -0.00001 0.00000 0.00010 0.00010 2.09394 A27 2.09244 0.00001 0.00000 0.00005 0.00005 2.09249 A28 1.92107 0.00000 0.00000 0.00000 0.00000 1.92107 A29 1.87563 0.00001 0.00000 0.00009 0.00009 1.87572 A30 1.98210 0.00000 0.00000 -0.00003 -0.00003 1.98207 A31 1.85766 0.00000 0.00000 -0.00002 -0.00002 1.85764 A32 1.91887 0.00000 0.00000 -0.00004 -0.00004 1.91883 A33 1.90380 -0.00001 0.00000 0.00001 0.00001 1.90381 A34 1.98187 0.00000 0.00000 0.00008 0.00008 1.98195 A35 1.87535 -0.00001 0.00000 -0.00007 -0.00007 1.87528 A36 1.92143 0.00001 0.00000 0.00002 0.00002 1.92146 A37 1.90379 0.00000 0.00000 -0.00004 -0.00004 1.90375 A38 1.91893 -0.00001 0.00000 -0.00004 -0.00004 1.91889 A39 1.85778 0.00000 0.00000 0.00004 0.00004 1.85782 A40 2.10707 0.00001 0.00000 0.00004 0.00004 2.10710 A41 2.06344 -0.00001 0.00000 -0.00001 -0.00001 2.06343 A42 2.10008 0.00000 0.00000 -0.00009 -0.00009 2.09999 A43 2.06305 0.00000 0.00000 0.00004 0.00004 2.06309 A44 2.10721 0.00000 0.00000 0.00003 0.00003 2.10725 A45 2.10021 -0.00001 0.00000 -0.00004 -0.00004 2.10017 A46 1.87717 0.00000 0.00000 -0.00028 -0.00028 1.87690 A47 1.54648 0.00000 0.00000 -0.00012 -0.00012 1.54636 A48 1.74630 0.00000 0.00000 0.00046 0.00046 1.74676 A49 1.87790 0.00001 0.00000 0.00035 0.00035 1.87825 A50 1.54727 -0.00001 0.00000 0.00000 0.00000 1.54727 A51 1.74513 0.00000 0.00000 -0.00051 -0.00051 1.74462 A52 1.71179 -0.00002 0.00000 -0.00035 -0.00035 1.71144 A53 1.65435 0.00000 0.00000 0.00016 0.00016 1.65451 A54 1.68728 0.00002 0.00000 0.00024 0.00024 1.68751 A55 1.71037 0.00002 0.00000 0.00024 0.00024 1.71061 A56 1.65646 -0.00002 0.00000 -0.00028 -0.00028 1.65618 A57 1.68968 -0.00001 0.00000 -0.00054 -0.00054 1.68914 D1 0.00048 -0.00001 0.00000 0.00000 0.00000 0.00048 D2 -2.64732 -0.00001 0.00000 -0.00021 -0.00021 -2.64754 D3 2.64862 0.00000 0.00000 0.00010 0.00010 2.64871 D4 0.00081 0.00000 0.00000 -0.00012 -0.00012 0.00069 D5 -1.93474 0.00000 0.00000 0.00049 0.00049 -1.93425 D6 1.76028 0.00000 0.00000 0.00048 0.00048 1.76076 D7 0.00522 0.00000 0.00000 -0.00018 -0.00018 0.00504 D8 -3.12596 -0.00001 0.00000 -0.00037 -0.00037 -3.12633 D9 2.68712 0.00000 0.00000 -0.00024 -0.00024 2.68688 D10 -0.44406 0.00000 0.00000 -0.00043 -0.00043 -0.44449 D11 1.93616 0.00000 0.00000 0.00039 0.00039 1.93654 D12 -1.75942 0.00001 0.00000 0.00058 0.00058 -1.75884 D13 -0.00659 0.00000 0.00000 0.00038 0.00038 -0.00621 D14 3.12486 0.00000 0.00000 0.00065 0.00065 3.12551 D15 -2.68791 0.00000 0.00000 0.00031 0.00031 -2.68760 D16 0.44354 0.00000 0.00000 0.00058 0.00058 0.44412 D17 -2.21510 0.00001 0.00000 -0.00005 -0.00005 -2.21515 D18 2.00961 0.00001 0.00000 -0.00006 -0.00006 2.00956 D19 -0.11096 0.00001 0.00000 -0.00034 -0.00034 -0.11131 D20 2.21156 0.00001 0.00000 -0.00046 -0.00046 2.21110 D21 -2.01305 0.00001 0.00000 -0.00040 -0.00040 -2.01345 D22 0.10725 0.00000 0.00000 -0.00080 -0.00080 0.10644 D23 -0.00935 0.00001 0.00000 0.00042 0.00042 -0.00893 D24 3.12400 0.00001 0.00000 0.00057 0.00057 3.12458 D25 0.00986 0.00000 0.00000 -0.00050 -0.00050 0.00936 D26 -3.12371 0.00000 0.00000 -0.00071 -0.00071 -3.12442 D27 0.53791 -0.00001 0.00000 -0.00147 -0.00147 0.53644 D28 2.55402 -0.00001 0.00000 -0.00145 -0.00145 2.55258 D29 -1.62190 -0.00001 0.00000 -0.00140 -0.00140 -1.62330 D30 -0.80659 0.00001 0.00000 -0.00097 -0.00097 -0.80757 D31 1.20952 0.00001 0.00000 -0.00095 -0.00095 1.20857 D32 -2.96640 0.00001 0.00000 -0.00089 -0.00089 -2.96730 D33 2.71878 0.00001 0.00000 -0.00091 -0.00091 2.71787 D34 -1.54829 0.00001 0.00000 -0.00088 -0.00088 -1.54917 D35 0.55897 0.00001 0.00000 -0.00083 -0.00083 0.55814 D36 -1.77174 0.00000 0.00000 0.00078 0.00078 -1.77096 D37 1.20051 -0.00001 0.00000 0.00035 0.00035 1.20085 D38 -0.01878 0.00000 0.00000 0.00033 0.00033 -0.01845 D39 2.95347 -0.00001 0.00000 -0.00010 -0.00010 2.95337 D40 2.72472 0.00000 0.00000 0.00025 0.00025 2.72497 D41 -0.58622 -0.00001 0.00000 -0.00018 -0.00018 -0.58639 D42 1.61912 -0.00001 0.00000 -0.00149 -0.00149 1.61763 D43 -2.55715 -0.00001 0.00000 -0.00154 -0.00154 -2.55869 D44 -0.54086 -0.00001 0.00000 -0.00152 -0.00152 -0.54238 D45 2.96324 0.00000 0.00000 -0.00112 -0.00112 2.96212 D46 -1.21303 0.00000 0.00000 -0.00117 -0.00117 -1.21420 D47 0.80326 0.00000 0.00000 -0.00115 -0.00115 0.80211 D48 -0.56549 0.00001 0.00000 -0.00047 -0.00047 -0.56596 D49 1.54142 0.00001 0.00000 -0.00052 -0.00052 1.54090 D50 -2.72548 0.00001 0.00000 -0.00050 -0.00050 -2.72597 D51 -1.19938 0.00001 0.00000 0.00046 0.00046 -1.19892 D52 1.77216 0.00001 0.00000 0.00063 0.00063 1.77279 D53 -2.95374 0.00000 0.00000 0.00011 0.00011 -2.95364 D54 0.01780 0.00000 0.00000 0.00027 0.00027 0.01807 D55 0.58939 -0.00002 0.00000 -0.00056 -0.00056 0.58882 D56 -2.72226 -0.00001 0.00000 -0.00040 -0.00040 -2.72266 D57 0.00390 -0.00001 0.00000 0.00104 0.00104 0.00494 D58 -2.08692 -0.00001 0.00000 0.00110 0.00110 -2.08582 D59 2.16525 -0.00001 0.00000 0.00109 0.00109 2.16634 D60 -2.15711 -0.00001 0.00000 0.00109 0.00109 -2.15602 D61 2.03526 -0.00001 0.00000 0.00116 0.00116 2.03641 D62 0.00424 -0.00001 0.00000 0.00115 0.00115 0.00539 D63 2.09523 -0.00001 0.00000 0.00113 0.00113 2.09636 D64 0.00441 -0.00001 0.00000 0.00120 0.00120 0.00561 D65 -2.02661 0.00000 0.00000 0.00119 0.00119 -2.02542 D66 -0.00078 0.00002 0.00000 0.00085 0.00085 0.00007 D67 -2.97303 0.00001 0.00000 0.00068 0.00068 -2.97235 D68 2.97217 0.00001 0.00000 0.00043 0.00043 2.97260 D69 -0.00008 0.00001 0.00000 0.00026 0.00026 0.00018 D70 1.77377 -0.00001 0.00000 0.00019 0.00019 1.77396 D71 -1.86128 0.00000 0.00000 0.00028 0.00028 -1.86099 D72 -1.77139 0.00000 0.00000 0.00048 0.00048 -1.77091 D73 1.86399 0.00000 0.00000 0.00027 0.00027 1.86426 D74 0.00190 0.00000 0.00000 0.00067 0.00067 0.00257 D75 -1.94948 0.00000 0.00000 -0.00005 -0.00005 -1.94953 D76 1.20253 0.00000 0.00000 -0.00024 -0.00024 1.20229 D77 -3.12890 0.00000 0.00000 -0.00054 -0.00054 -3.12943 D78 1.10524 0.00001 0.00000 -0.00043 -0.00043 1.10481 D79 -1.00575 0.00001 0.00000 -0.00058 -0.00058 -1.00633 D80 0.92545 0.00001 0.00000 -0.00022 -0.00022 0.92524 D81 -1.12360 0.00001 0.00000 -0.00011 -0.00011 -1.12371 D82 3.04860 0.00001 0.00000 -0.00026 -0.00026 3.04834 D83 -1.18168 0.00000 0.00000 -0.00048 -0.00048 -1.18216 D84 3.05245 0.00000 0.00000 -0.00037 -0.00037 3.05208 D85 0.94147 0.00000 0.00000 -0.00053 -0.00053 0.94094 D86 1.94837 0.00001 0.00000 0.00058 0.00058 1.94895 D87 -1.20336 0.00001 0.00000 0.00085 0.00085 -1.20251 D88 3.12574 0.00001 0.00000 -0.00047 -0.00047 3.12528 D89 -1.10810 0.00000 0.00000 -0.00040 -0.00040 -1.10851 D90 1.00248 0.00001 0.00000 -0.00050 -0.00050 1.00198 D91 -0.92862 0.00000 0.00000 -0.00061 -0.00061 -0.92922 D92 1.12072 0.00000 0.00000 -0.00054 -0.00054 1.12018 D93 -3.05188 0.00000 0.00000 -0.00064 -0.00064 -3.05252 D94 1.17899 0.00000 0.00000 -0.00045 -0.00045 1.17854 D95 -3.05486 0.00000 0.00000 -0.00039 -0.00039 -3.05525 D96 -0.94428 0.00000 0.00000 -0.00048 -0.00048 -0.94476 D97 0.96408 -0.00001 0.00000 -0.00130 -0.00130 0.96278 D98 2.98019 -0.00001 0.00000 -0.00127 -0.00127 2.97892 D99 -1.19573 -0.00001 0.00000 -0.00122 -0.00122 -1.19695 D100 -1.82250 0.00001 0.00000 0.00060 0.00060 -1.82190 D101 1.14975 0.00000 0.00000 0.00017 0.00017 1.14992 D102 1.19306 -0.00001 0.00000 -0.00126 -0.00126 1.19180 D103 -2.98321 -0.00001 0.00000 -0.00131 -0.00131 -2.98452 D104 -0.96693 -0.00001 0.00000 -0.00128 -0.00128 -0.96821 D105 -1.15024 0.00001 0.00000 0.00008 0.00008 -1.15017 D106 1.82130 0.00001 0.00000 0.00024 0.00024 1.82154 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002929 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-2.239863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448684 -1.381867 0.204009 2 6 0 1.635876 -1.246595 -1.185398 3 1 0 0.906716 -2.187059 0.706345 4 1 0 1.264764 -1.927979 -1.955113 5 8 0 3.466881 -0.202860 -0.123169 6 6 0 2.609614 -0.724780 0.865774 7 6 0 2.913126 -0.506678 -1.382576 8 8 0 3.550440 -0.136322 -2.355393 9 8 0 2.959455 -0.560819 2.023541 10 6 0 -0.134890 -0.026139 0.783614 11 6 0 0.231768 0.236209 -1.893262 12 1 0 -0.138709 -0.245807 1.863860 13 1 0 -1.239032 -1.791458 0.241200 14 1 0 0.521370 0.226613 -2.956874 15 6 0 -1.183385 -0.703832 -0.030612 16 1 0 -2.175619 -0.253315 0.253274 17 6 0 -0.979812 -0.553521 -1.532405 18 1 0 -1.871022 -0.025059 -1.973568 19 1 0 -0.938748 -1.565391 -2.016365 20 6 0 0.467633 1.138070 0.312250 21 1 0 0.927925 1.854941 1.009132 22 6 0 0.656463 1.273221 -1.065604 23 1 0 1.267030 2.097396 -1.464726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408471 0.000000 3 H 1.092888 2.234913 0.000000 4 H 2.234697 1.092917 2.697903 0.000000 5 O 2.360132 2.360147 3.343588 3.343856 0.000000 6 C 1.489113 2.329756 2.250231 3.348688 1.409012 7 C 2.329764 1.489202 3.348574 2.250553 1.408920 8 O 3.538263 2.503428 4.535310 2.931650 2.234778 9 O 2.503447 3.538282 2.931450 4.535503 2.234721 10 C 2.163711 2.915841 2.400102 3.616165 3.718365 11 C 2.915065 2.161319 3.617422 2.398878 3.713754 12 H 2.562334 3.667248 2.490224 4.402726 4.117088 13 H 2.719000 3.255327 2.230940 3.333380 4.980163 14 H 3.665829 2.559413 4.403802 2.489663 4.109789 15 C 2.728107 3.094569 2.666757 3.345994 4.678089 16 H 3.796265 4.193314 3.666801 4.417885 5.655269 17 C 3.098206 2.728111 3.352527 2.665696 4.677819 18 H 4.195618 3.796274 4.424026 3.668051 5.652327 19 H 3.265513 2.724120 3.347441 2.233985 4.985003 20 C 2.706337 3.048667 3.377068 3.895768 3.314087 21 H 3.375846 3.864800 4.053380 4.817747 3.458749 22 C 3.047790 2.706118 3.895634 3.377712 3.311412 23 H 3.863024 3.375848 4.816631 4.055136 3.454027 6 7 8 9 10 6 C 0.000000 7 C 2.279203 0.000000 8 O 3.406957 1.220535 0.000000 9 O 1.220531 3.406862 4.438978 0.000000 10 C 2.833223 3.770105 4.842226 3.376133 0.000000 11 C 3.766953 2.828845 3.371339 4.839099 2.714577 12 H 2.962917 4.463306 5.605703 3.118230 1.102362 13 H 4.042273 4.639798 5.693928 4.724247 2.151672 14 H 4.458537 2.955779 3.109464 5.600789 3.806022 15 C 3.897537 4.318342 5.304317 4.626351 1.490495 16 H 4.847257 5.351218 6.293377 5.440349 2.120719 17 C 4.320251 3.896102 4.623261 5.306847 2.521104 18 H 5.350474 4.844512 5.436029 6.292648 3.258252 19 H 4.648035 4.044688 4.723345 5.703157 3.294748 20 C 2.892176 3.399716 4.271311 3.467552 1.393054 21 H 3.082789 3.903656 4.707732 3.315424 2.172301 22 C 3.396620 2.891547 3.467776 4.267352 2.394615 23 H 3.898518 3.081816 3.316135 4.700896 3.395558 11 12 13 14 15 11 C 0.000000 12 H 3.805990 0.000000 13 H 3.290990 2.496552 0.000000 14 H 1.102375 4.888595 4.171247 0.000000 15 C 2.521072 2.211371 1.122456 3.512111 0.000000 16 H 3.262326 2.596737 1.800896 4.220087 1.126093 17 C 1.490577 3.512372 2.178384 2.211621 1.522963 18 H 2.120480 4.216099 2.902546 2.598801 2.169943 19 H 2.151982 4.175825 2.288641 2.495552 2.178382 20 C 2.394425 2.165701 3.391148 3.394232 2.497202 21 H 3.395411 2.506274 4.310643 4.306499 3.476494 22 C 1.393118 3.394334 3.833131 2.165765 2.892229 23 H 2.172424 4.306529 4.930894 2.506460 3.988495 16 17 18 19 20 16 H 0.000000 17 C 2.169961 0.000000 18 H 2.259138 1.126123 0.000000 19 H 2.898734 1.122401 1.800996 0.000000 20 C 2.987677 2.891251 3.470899 3.835239 0.000000 21 H 3.827277 3.987425 4.501666 4.933231 1.100643 22 C 3.477131 2.496455 2.982970 3.392103 1.397285 23 H 4.508792 3.475664 3.822447 4.311122 2.171863 21 22 23 21 H 0.000000 22 C 2.171777 0.000000 23 H 2.508735 1.100616 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 0.277751 -0.704454 -1.026472 2 6 0 0.276905 0.704017 -1.026015 3 1 0 -0.141020 -1.349353 -1.803093 4 1 0 -0.143159 1.348549 -1.802283 5 8 0 2.154890 0.000481 0.218374 6 6 0 1.467285 -1.139401 -0.243345 7 6 0 1.466558 1.139802 -0.243365 8 8 0 1.948627 2.219915 0.057750 9 8 0 1.950165 -2.219062 0.058075 10 6 0 -1.305633 -1.357852 0.295500 11 6 0 -1.301434 1.356720 0.298418 12 1 0 -1.157115 -2.444958 0.188995 13 1 0 -2.350071 -1.139091 -1.572919 14 1 0 -1.149775 2.443628 0.194201 15 6 0 -2.401963 -0.759478 -0.517879 16 1 0 -3.377659 -1.128851 -0.094006 17 6 0 -2.401924 0.763478 -0.513249 18 1 0 -3.375245 1.130253 -0.081655 19 1 0 -2.355697 1.149533 -1.566154 20 6 0 -0.846858 -0.701072 1.435133 21 1 0 -0.350184 -1.258461 2.243866 22 6 0 -0.844603 0.696210 1.436754 23 1 0 -0.346051 1.250269 2.246581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578763 0.8581138 0.6509596 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 422.5745020189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.396046 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.086255 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.064519 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.042790 Diff=-0.811D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251588 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352522 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505597 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402625 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403549 Diff=-0.924D-03 RMSDP= 0.242D-03. It= 10 PL= 0.806D-04 DiagD=F ESCF= -1.404294 Diff=-0.745D-03 RMSDP= 0.252D-04. It= 11 PL= 0.478D-04 DiagD=F ESCF= -1.403900 Diff= 0.394D-03 RMSDP= 0.174D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403905 Diff=-0.499D-05 RMSDP= 0.311D-04. It= 13 PL= 0.809D-05 DiagD=F ESCF= -1.403915 Diff=-0.102D-04 RMSDP= 0.456D-05. It= 14 PL= 0.737D-05 DiagD=F ESCF= -1.403910 Diff= 0.538D-05 RMSDP= 0.304D-05. It= 15 PL= 0.509D-05 DiagD=F ESCF= -1.403910 Diff=-0.144D-06 RMSDP= 0.614D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.403910 Diff=-0.373D-06 RMSDP= 0.772D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403910 Diff= 0.210D-06 RMSDP= 0.491D-06. It= 18 PL= 0.784D-06 DiagD=F ESCF= -1.403910 Diff=-0.384D-08 RMSDP= 0.113D-05. It= 19 PL= 0.214D-06 DiagD=F ESCF= -1.403910 Diff=-0.123D-07 RMSDP= 0.104D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= -1.403910 Diff= 0.769D-08 RMSDP= 0.598D-07. Energy= -0.051593763166 NIter= 21. Dipole moment= -2.304568 -0.000918 -0.758739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026691 -0.000012532 0.000012624 2 6 0.000030435 -0.000053047 0.000030535 3 1 -0.000029423 0.000017925 -0.000003248 4 1 0.000003128 -0.000009589 -0.000007248 5 8 0.000017785 0.000005876 0.000006263 6 6 0.000000139 0.000003248 0.000000138 7 6 -0.000009022 0.000005339 -0.000008837 8 8 0.000014710 0.000003369 -0.000002404 9 8 0.000003063 0.000002280 0.000006482 10 6 0.000102096 0.000045208 -0.000051401 11 6 -0.000076772 0.000067607 -0.000016099 12 1 0.000014555 -0.000000580 -0.000017081 13 1 -0.000012567 0.000008266 0.000001703 14 1 -0.000013992 0.000010985 0.000005129 15 6 0.000019708 0.000011405 -0.000000962 16 1 0.000003195 0.000012493 -0.000002388 17 6 0.000033262 0.000001802 0.000006158 18 1 0.000001854 -0.000010409 -0.000004306 19 1 0.000012564 0.000001460 0.000004751 20 6 -0.000058775 -0.000058120 0.000013984 21 1 -0.000019862 -0.000005303 -0.000004585 22 6 -0.000005862 -0.000044978 0.000027608 23 1 -0.000003529 -0.000002703 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102096 RMS 0.000026186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102642 RMS 0.000011845 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.06104 0.00271 0.00869 0.01008 0.01340 Eigenvalues --- 0.01723 0.02019 0.02073 0.02277 0.02703 Eigenvalues --- 0.03061 0.03374 0.03546 0.03784 0.03992 Eigenvalues --- 0.04678 0.05078 0.05128 0.05350 0.05554 Eigenvalues --- 0.06162 0.06516 0.06849 0.07794 0.08369 Eigenvalues --- 0.08438 0.08508 0.08583 0.08843 0.09632 Eigenvalues --- 0.11403 0.11978 0.12658 0.13994 0.15623 Eigenvalues --- 0.15810 0.19085 0.21016 0.24985 0.25045 Eigenvalues --- 0.27654 0.30392 0.31166 0.31576 0.32195 Eigenvalues --- 0.32477 0.32719 0.32730 0.33116 0.34050 Eigenvalues --- 0.34058 0.34285 0.34285 0.34291 0.34311 Eigenvalues --- 0.34801 0.35476 0.36672 0.42998 0.47655 Eigenvalues --- 0.58177 0.87393 0.985291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11967 -0.00487 0.00394 -0.00316 0.01235 R6 R7 R8 R9 R10 1 0.19144 0.18979 0.00459 -0.00082 0.00763 R11 R12 R13 R14 R15 1 0.00749 -0.00427 -0.04164 -0.15017 -0.00577 R16 R17 R18 R19 R20 1 -0.04193 -0.14464 -0.00448 0.00006 -0.01503 R21 R22 R23 R24 R25 1 -0.00083 -0.00327 0.00124 0.07995 0.00077 R26 R27 A1 A2 A3 1 0.46199 0.43271 0.06064 0.01854 0.01108 A4 A5 A6 A7 A8 1 0.05613 0.01670 0.00582 0.14126 0.12778 A9 A10 A11 A12 A13 1 -0.01476 -0.00940 0.02036 -0.01100 -0.01053 A14 A15 A16 A17 A18 1 0.01773 -0.00726 -0.02923 -0.01989 -0.05783 A19 A20 A21 A22 A23 1 -0.00240 0.01801 0.02569 -0.02444 -0.01727 A24 A25 A26 A27 A28 1 -0.05240 -0.00204 0.01727 0.02141 0.00311 A29 A30 A31 A32 A33 1 -0.01005 0.01267 -0.00478 -0.00116 -0.00115 A34 A35 A36 A37 A38 1 0.00815 -0.00631 0.00198 -0.00543 0.00495 A39 A40 A41 A42 A43 1 -0.00455 0.01105 0.01198 -0.02461 0.01595 A44 A45 A46 A47 A48 1 0.00830 -0.02624 -0.02334 -0.11701 -0.03510 A49 A50 A51 A52 A53 1 -0.01392 -0.10432 -0.03513 -0.03557 -0.03907 A54 A55 A56 A57 D1 1 -0.03243 -0.03403 -0.03196 -0.02837 -0.01711 D2 D3 D4 D5 D6 1 -0.17843 0.16973 0.00840 0.10465 -0.10949 D7 D8 D9 D10 D11 1 -0.03902 -0.03366 0.15174 0.15710 -0.08395 D12 D13 D14 D15 D16 1 0.10250 0.02480 0.01509 -0.14246 -0.15217 D17 D18 D19 D20 D21 1 -0.01705 -0.02554 -0.02784 0.00748 0.01468 D22 D23 D24 D25 D26 1 0.01492 0.05465 0.05062 -0.04943 -0.04190 D27 D28 D29 D30 D31 1 -0.01290 -0.02252 -0.02302 0.03048 0.02086 D32 D33 D34 D35 D36 1 0.02036 -0.08701 -0.09663 -0.09713 0.05822 D37 D38 D39 D40 D41 1 0.04538 -0.00943 -0.02227 0.10807 0.09523 D42 D43 D44 D45 D46 1 0.01252 0.00640 -0.00147 -0.02410 -0.03021 D47 D48 D49 D50 D51 1 -0.03808 0.07962 0.07350 0.06563 -0.04220 D52 D53 D54 D55 D56 1 -0.05795 0.01561 -0.00013 -0.08775 -0.10350 D57 D58 D59 D60 D61 1 0.01202 0.01855 0.02436 -0.00040 0.00613 D62 D63 D64 D65 D66 1 0.01195 0.00668 0.01321 0.01902 -0.00063 D67 D68 D69 D70 D71 1 0.01158 -0.00983 0.00238 -0.14010 0.04674 D72 D73 D74 D75 D76 1 0.12830 -0.03302 0.00531 -0.00528 0.00008 D77 D78 D79 D80 D81 1 -0.01403 0.00233 -0.01114 -0.02943 -0.01307 D82 D83 D84 D85 D86 1 -0.02654 -0.01550 0.00087 -0.01260 0.00076 D87 D88 D89 D90 D91 1 -0.00896 0.00154 -0.01280 -0.00186 0.01869 D92 D93 D94 D95 D96 1 0.00435 0.01530 0.00205 -0.01229 -0.00135 D97 D98 D99 D100 D101 1 -0.03049 -0.04011 -0.04061 0.04813 0.03529 D102 D103 D104 D105 D106 1 0.03140 0.02529 0.01742 -0.03779 -0.05354 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07470 -0.11967 0.00004 -0.06104 2 R2 0.01874 -0.00487 0.00000 0.00271 3 R3 0.00646 0.00394 0.00001 0.00869 4 R4 0.01502 -0.00316 0.00000 0.01008 5 R5 0.00604 0.01235 0.00000 0.01340 6 R6 0.14093 0.19144 0.00000 0.01723 7 R7 0.13788 0.18979 0.00000 0.02019 8 R8 -0.02804 0.00459 0.00000 0.02073 9 R9 -0.02882 -0.00082 0.00000 0.02277 10 R10 -0.00834 0.00763 0.00000 0.02703 11 R11 -0.00835 0.00749 -0.00001 0.03061 12 R12 0.00720 -0.00427 0.00000 0.03374 13 R13 0.04075 -0.04164 -0.00001 0.03546 14 R14 0.04454 -0.15017 -0.00001 0.03784 15 R15 0.00725 -0.00577 -0.00001 0.03992 16 R16 0.03857 -0.04193 0.00000 0.04678 17 R17 0.04252 -0.14464 0.00000 0.05078 18 R18 0.00978 -0.00448 0.00001 0.05128 19 R19 0.00900 0.00006 -0.00001 0.05350 20 R20 0.02800 -0.01503 0.00000 0.05554 21 R21 0.00901 -0.00083 -0.00002 0.06162 22 R22 0.00980 -0.00327 -0.00001 0.06516 23 R23 -0.00277 0.00124 0.00000 0.06849 24 R24 -0.02702 0.07995 0.00001 0.07794 25 R25 -0.00273 0.00077 0.00000 0.08369 26 R26 -0.21477 0.46199 0.00001 0.08438 27 R27 -0.19411 0.43271 0.00001 0.08508 28 A1 -0.05796 0.06064 -0.00002 0.08583 29 A2 -0.02060 0.01854 0.00001 0.08843 30 A3 -0.01346 0.01108 0.00006 0.09632 31 A4 -0.06673 0.05613 0.00003 0.11403 32 A5 -0.01861 0.01670 -0.00002 0.11978 33 A6 -0.00717 0.00582 0.00002 0.12658 34 A7 -0.16502 0.14126 -0.00001 0.13994 35 A8 -0.15363 0.12778 0.00001 0.15623 36 A9 0.01202 -0.01476 -0.00001 0.15810 37 A10 0.01403 -0.00940 0.00003 0.19085 38 A11 0.01033 0.02036 0.00003 0.21016 39 A12 -0.02440 -0.01100 0.00000 0.24985 40 A13 0.01321 -0.01053 -0.00002 0.25045 41 A14 0.01049 0.01773 0.00001 0.27654 42 A15 -0.02376 -0.00726 0.00001 0.30392 43 A16 0.01538 -0.02923 -0.00001 0.31166 44 A17 0.04436 -0.01989 -0.00001 0.31576 45 A18 0.10267 -0.05783 0.00000 0.32195 46 A19 -0.01130 -0.00240 0.00004 0.32477 47 A20 -0.00836 0.01801 -0.00001 0.32719 48 A21 -0.04557 0.02569 -0.00001 0.32730 49 A22 0.03641 -0.02444 0.00001 0.33116 50 A23 0.03338 -0.01727 -0.00002 0.34050 51 A24 0.09296 -0.05240 0.00000 0.34058 52 A25 -0.01138 -0.00204 0.00000 0.34285 53 A26 -0.01189 0.01727 0.00000 0.34285 54 A27 -0.04240 0.02141 0.00001 0.34291 55 A28 0.00326 0.00311 0.00001 0.34311 56 A29 0.00626 -0.01005 0.00000 0.34801 57 A30 -0.02316 0.01267 -0.00006 0.35476 58 A31 -0.00075 -0.00478 0.00000 0.36672 59 A32 0.00785 -0.00116 -0.00008 0.42998 60 A33 0.00792 -0.00115 0.00004 0.47655 61 A34 -0.02528 0.00815 -0.00002 0.58177 62 A35 0.00647 -0.00631 0.00000 0.87393 63 A36 0.00442 0.00198 0.00001 0.98529 64 A37 0.00862 -0.00543 0.000001000.00000 65 A38 0.00840 0.00495 0.000001000.00000 66 A39 -0.00117 -0.00455 0.000001000.00000 67 A40 -0.00319 0.01105 0.000001000.00000 68 A41 -0.01608 0.01198 0.000001000.00000 69 A42 0.02215 -0.02461 0.000001000.00000 70 A43 -0.01819 0.01595 0.000001000.00000 71 A44 -0.00203 0.00830 0.000001000.00000 72 A45 0.02315 -0.02624 0.000001000.00000 73 A46 -0.01261 -0.02334 0.000001000.00000 74 A47 0.17409 -0.11701 0.000001000.00000 75 A48 0.01081 -0.03510 0.000001000.00000 76 A49 0.00837 -0.01392 0.000001000.00000 77 A50 0.16350 -0.10432 0.000001000.00000 78 A51 0.00198 -0.03513 0.000001000.00000 79 A52 0.00802 -0.03557 0.000001000.00000 80 A53 0.04780 -0.03907 0.000001000.00000 81 A54 0.11050 -0.03243 0.000001000.00000 82 A55 0.02589 -0.03403 0.000001000.00000 83 A56 0.03964 -0.03196 0.000001000.00000 84 A57 0.10118 -0.02837 0.000001000.00000 85 D1 0.00157 -0.01711 0.000001000.00000 86 D2 0.19132 -0.17843 0.000001000.00000 87 D3 -0.18988 0.16973 0.000001000.00000 88 D4 -0.00012 0.00840 0.000001000.00000 89 D5 -0.10398 0.10465 0.000001000.00000 90 D6 0.11497 -0.10949 0.000001000.00000 91 D7 -0.00287 -0.03902 0.000001000.00000 92 D8 0.00250 -0.03366 0.000001000.00000 93 D9 -0.19620 0.15174 0.000001000.00000 94 D10 -0.19083 0.15710 0.000001000.00000 95 D11 0.11998 -0.08395 0.000001000.00000 96 D12 -0.09903 0.10250 0.000001000.00000 97 D13 0.00305 0.02480 0.000001000.00000 98 D14 -0.00500 0.01509 0.000001000.00000 99 D15 0.19995 -0.14246 0.000001000.00000 100 D16 0.19190 -0.15217 0.000001000.00000 101 D17 0.00227 -0.01705 0.000001000.00000 102 D18 0.02760 -0.02554 0.000001000.00000 103 D19 0.02525 -0.02784 0.000001000.00000 104 D20 -0.00562 0.00748 0.000001000.00000 105 D21 -0.03303 0.01468 0.000001000.00000 106 D22 -0.03696 0.01492 0.000001000.00000 107 D23 0.00465 0.05465 0.000001000.00000 108 D24 0.00059 0.05062 0.000001000.00000 109 D25 -0.00471 -0.04943 0.000001000.00000 110 D26 0.00149 -0.04190 0.000001000.00000 111 D27 0.01352 -0.01290 0.000001000.00000 112 D28 0.01782 -0.02252 0.000001000.00000 113 D29 0.01764 -0.02302 0.000001000.00000 114 D30 -0.03043 0.03048 0.000001000.00000 115 D31 -0.02613 0.02086 0.000001000.00000 116 D32 -0.02632 0.02036 0.000001000.00000 117 D33 0.15070 -0.08701 0.000001000.00000 118 D34 0.15500 -0.09663 0.000001000.00000 119 D35 0.15481 -0.09713 0.000001000.00000 120 D36 -0.08448 0.05822 0.000001000.00000 121 D37 -0.06325 0.04538 0.000001000.00000 122 D38 0.00318 -0.00943 0.000001000.00000 123 D39 0.02441 -0.02227 0.000001000.00000 124 D40 -0.18577 0.10807 0.000001000.00000 125 D41 -0.16455 0.09523 0.000001000.00000 126 D42 -0.03519 0.01252 0.000001000.00000 127 D43 -0.03565 0.00640 0.000001000.00000 128 D44 -0.03113 -0.00147 0.000001000.00000 129 D45 0.02691 -0.02410 0.000001000.00000 130 D46 0.02645 -0.03021 0.000001000.00000 131 D47 0.03097 -0.03808 0.000001000.00000 132 D48 -0.15478 0.07962 0.000001000.00000 133 D49 -0.15524 0.07350 0.000001000.00000 134 D50 -0.15072 0.06563 0.000001000.00000 135 D51 0.08362 -0.04220 0.000001000.00000 136 D52 0.10526 -0.05795 0.000001000.00000 137 D53 -0.02398 0.01561 0.000001000.00000 138 D54 -0.00234 -0.00013 0.000001000.00000 139 D55 0.16470 -0.08775 0.000001000.00000 140 D56 0.18635 -0.10350 0.000001000.00000 141 D57 -0.00090 0.01202 0.000001000.00000 142 D58 0.00123 0.01855 0.000001000.00000 143 D59 -0.00709 0.02436 0.000001000.00000 144 D60 0.00567 -0.00040 0.000001000.00000 145 D61 0.00780 0.00613 0.000001000.00000 146 D62 -0.00051 0.01195 0.000001000.00000 147 D63 -0.00243 0.00668 0.000001000.00000 148 D64 -0.00030 0.01321 0.000001000.00000 149 D65 -0.00862 0.01902 0.000001000.00000 150 D66 0.00064 -0.00063 0.000001000.00000 151 D67 -0.01839 0.01158 0.000001000.00000 152 D68 0.01925 -0.00983 0.000001000.00000 153 D69 0.00022 0.00238 0.000001000.00000 154 D70 0.19350 -0.14010 0.000001000.00000 155 D71 0.00206 0.04674 0.000001000.00000 156 D72 -0.19161 0.12830 0.000001000.00000 157 D73 -0.00186 -0.03302 0.000001000.00000 158 D74 0.00032 0.00531 0.000001000.00000 159 D75 0.01306 -0.00528 0.000001000.00000 160 D76 0.01843 0.00008 0.000001000.00000 161 D77 0.00830 -0.01403 0.000001000.00000 162 D78 0.00882 0.00233 0.000001000.00000 163 D79 0.02781 -0.01114 0.000001000.00000 164 D80 0.00679 -0.02943 0.000001000.00000 165 D81 0.00731 -0.01307 0.000001000.00000 166 D82 0.02630 -0.02654 0.000001000.00000 167 D83 -0.01382 -0.01550 0.000001000.00000 168 D84 -0.01330 0.00087 0.000001000.00000 169 D85 0.00569 -0.01260 0.000001000.00000 170 D86 0.00715 0.00076 0.000001000.00000 171 D87 -0.00090 -0.00896 0.000001000.00000 172 D88 -0.01063 0.00154 0.000001000.00000 173 D89 -0.00985 -0.01280 0.000001000.00000 174 D90 -0.02833 -0.00186 0.000001000.00000 175 D91 -0.01767 0.01869 0.000001000.00000 176 D92 -0.01689 0.00435 0.000001000.00000 177 D93 -0.03537 0.01530 0.000001000.00000 178 D94 0.00631 0.00205 0.000001000.00000 179 D95 0.00709 -0.01229 0.000001000.00000 180 D96 -0.01139 -0.00135 0.000001000.00000 181 D97 0.00140 -0.03049 0.000001000.00000 182 D98 0.00570 -0.04011 0.000001000.00000 183 D99 0.00552 -0.04061 0.000001000.00000 184 D100 -0.07272 0.04813 0.000001000.00000 185 D101 -0.05149 0.03529 0.000001000.00000 186 D102 -0.02088 0.03140 0.000001000.00000 187 D103 -0.02134 0.02529 0.000001000.00000 188 D104 -0.01682 0.01742 0.000001000.00000 189 D105 0.06639 -0.03779 0.000001000.00000 190 D106 0.08803 -0.05354 0.000001000.00000 RFO step: Lambda0=2.111075253D-08 Lambda=-1.49978956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013252 RMS(Int)= 0.00000001 Iteration 2 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 2.66162 0.00000 0.00000 0.00009 0.00009 2.66171 R2 2.06526 0.00000 0.00000 0.00001 0.00001 2.06527 R3 2.81402 0.00002 0.00000 0.00005 0.00005 2.81406 R4 2.06531 0.00000 0.00000 0.00001 0.00001 2.06533 R5 2.81418 0.00002 0.00000 0.00004 0.00004 2.81422 R6 4.53553 -0.00002 0.00000 -0.00056 -0.00056 4.53498 R7 4.53322 0.00003 0.00000 0.00035 0.00035 4.53357 R8 2.66265 0.00000 0.00000 -0.00001 -0.00001 2.66264 R9 2.66247 0.00001 0.00000 0.00003 0.00003 2.66251 R10 2.30647 0.00001 0.00000 0.00000 0.00000 2.30647 R11 2.30648 0.00001 0.00000 0.00001 0.00001 2.30648 R12 2.08316 -0.00002 0.00000 -0.00005 -0.00005 2.08311 R13 2.81663 -0.00002 0.00000 -0.00003 -0.00003 2.81660 R14 2.63249 -0.00010 0.00000 -0.00023 -0.00023 2.63227 R15 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08316 R16 2.81678 -0.00005 0.00000 -0.00011 -0.00011 2.81667 R17 2.63261 -0.00003 0.00000 0.00000 0.00000 2.63261 R18 2.12114 -0.00001 0.00000 -0.00002 -0.00002 2.12112 R19 2.12801 0.00000 0.00000 0.00000 0.00000 2.12801 R20 2.87798 -0.00002 0.00000 -0.00002 -0.00002 2.87796 R21 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R22 2.12103 0.00000 0.00000 -0.00001 -0.00001 2.12102 R23 2.07991 -0.00001 0.00000 -0.00005 -0.00005 2.07987 R24 2.64049 -0.00002 0.00000 -0.00013 -0.00013 2.64035 R25 2.07986 -0.00001 0.00000 -0.00002 -0.00002 2.07985 R26 4.08882 -0.00002 0.00000 -0.00073 -0.00073 4.08809 R27 4.08430 0.00004 0.00000 0.00027 0.00027 4.08457 A1 2.20196 0.00000 0.00000 -0.00005 -0.00005 2.20191 A2 1.86752 0.00000 0.00000 -0.00003 -0.00003 1.86750 A3 2.10302 0.00000 0.00000 0.00003 0.00003 2.10305 A4 2.20153 0.00001 0.00000 -0.00003 -0.00003 2.20150 A5 1.86745 0.00000 0.00000 -0.00001 -0.00001 1.86744 A6 2.10337 0.00000 0.00000 0.00002 0.00002 2.10339 A7 1.12262 0.00000 0.00000 -0.00011 -0.00011 1.12251 A8 1.12143 0.00001 0.00000 -0.00002 -0.00002 1.12141 A9 1.88429 -0.00001 0.00000 -0.00001 -0.00001 1.88428 A10 1.90272 0.00001 0.00000 0.00003 0.00003 1.90276 A11 2.35221 0.00000 0.00000 -0.00002 -0.00002 2.35219 A12 2.02821 0.00000 0.00000 -0.00001 -0.00001 2.02820 A13 1.90274 0.00000 0.00000 0.00001 0.00001 1.90275 A14 2.35201 0.00001 0.00000 0.00005 0.00005 2.35206 A15 2.02840 -0.00001 0.00000 -0.00007 -0.00007 2.02833 A16 1.42391 -0.00001 0.00000 -0.00007 -0.00007 1.42384 A17 1.44883 -0.00001 0.00000 0.00000 0.00000 1.44882 A18 2.15777 0.00002 0.00000 0.00038 0.00038 2.15815 A19 2.02893 0.00000 0.00000 0.00002 0.00002 2.02895 A20 2.09395 0.00000 0.00000 -0.00009 -0.00009 2.09386 A21 2.09370 -0.00001 0.00000 -0.00005 -0.00005 2.09365 A22 1.42442 0.00000 0.00000 0.00016 0.00016 1.42457 A23 1.44877 0.00000 0.00000 -0.00007 -0.00007 1.44870 A24 2.15988 -0.00001 0.00000 -0.00007 -0.00007 2.15981 A25 2.02918 0.00000 0.00000 0.00003 0.00003 2.02921 A26 2.09394 0.00001 0.00000 0.00002 0.00002 2.09396 A27 2.09249 -0.00001 0.00000 -0.00005 -0.00005 2.09244 A28 1.92107 0.00000 0.00000 -0.00001 -0.00001 1.92106 A29 1.87572 0.00000 0.00000 0.00002 0.00002 1.87573 A30 1.98207 0.00001 0.00000 0.00000 0.00000 1.98207 A31 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A32 1.91883 0.00000 0.00000 -0.00003 -0.00003 1.91881 A33 1.90381 -0.00001 0.00000 0.00002 0.00002 1.90383 A34 1.98195 -0.00001 0.00000 -0.00005 -0.00005 1.98190 A35 1.87528 0.00000 0.00000 -0.00002 -0.00002 1.87526 A36 1.92146 0.00000 0.00000 0.00000 0.00000 1.92145 A37 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90374 A38 1.91889 0.00001 0.00000 0.00006 0.00006 1.91894 A39 1.85782 0.00000 0.00000 0.00002 0.00002 1.85784 A40 2.10710 -0.00001 0.00000 -0.00003 -0.00003 2.10707 A41 2.06343 0.00001 0.00000 -0.00003 -0.00003 2.06340 A42 2.09999 0.00000 0.00000 0.00007 0.00007 2.10006 A43 2.06309 0.00001 0.00000 0.00004 0.00004 2.06313 A44 2.10725 0.00000 0.00000 -0.00001 -0.00001 2.10724 A45 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A46 1.87690 0.00000 0.00000 -0.00004 -0.00004 1.87686 A47 1.54636 0.00000 0.00000 0.00005 0.00005 1.54641 A48 1.74676 0.00000 0.00000 0.00010 0.00010 1.74686 A49 1.87825 -0.00001 0.00000 0.00000 0.00000 1.87825 A50 1.54727 0.00000 0.00000 0.00006 0.00006 1.54732 A51 1.74462 0.00001 0.00000 -0.00003 -0.00003 1.74460 A52 1.71144 -0.00001 0.00000 -0.00007 -0.00007 1.71137 A53 1.65451 0.00000 0.00000 0.00006 0.00006 1.65458 A54 1.68751 0.00002 0.00000 0.00032 0.00032 1.68783 A55 1.71061 0.00000 0.00000 0.00012 0.00012 1.71073 A56 1.65618 0.00000 0.00000 -0.00008 -0.00008 1.65610 A57 1.68914 0.00000 0.00000 -0.00004 -0.00004 1.68910 D1 0.00048 0.00000 0.00000 -0.00007 -0.00007 0.00041 D2 -2.64754 -0.00001 0.00000 -0.00004 -0.00004 -2.64758 D3 2.64871 0.00000 0.00000 -0.00017 -0.00017 2.64855 D4 0.00069 0.00000 0.00000 -0.00014 -0.00014 0.00055 D5 -1.93425 0.00000 0.00000 0.00003 0.00003 -1.93422 D6 1.76076 0.00000 0.00000 0.00015 0.00015 1.76091 D7 0.00504 0.00000 0.00000 0.00008 0.00008 0.00512 D8 -3.12633 0.00000 0.00000 0.00009 0.00009 -3.12624 D9 2.68688 0.00000 0.00000 -0.00003 -0.00003 2.68685 D10 -0.44449 0.00000 0.00000 -0.00002 -0.00002 -0.44451 D11 1.93654 -0.00002 0.00000 0.00004 0.00004 1.93658 D12 -1.75884 -0.00001 0.00000 -0.00001 -0.00001 -1.75885 D13 -0.00621 0.00000 0.00000 0.00015 0.00015 -0.00606 D14 3.12551 0.00000 0.00000 0.00015 0.00015 3.12566 D15 -2.68760 -0.00001 0.00000 0.00020 0.00020 -2.68740 D16 0.44412 -0.00001 0.00000 0.00019 0.00019 0.44431 D17 -2.21515 0.00001 0.00000 0.00013 0.00013 -2.21502 D18 2.00956 0.00000 0.00000 0.00010 0.00010 2.00965 D19 -0.11131 0.00001 0.00000 0.00006 0.00006 -0.11125 D20 2.21110 0.00000 0.00000 -0.00002 -0.00002 2.21109 D21 -2.01345 0.00000 0.00000 -0.00001 -0.00001 -2.01345 D22 0.10644 -0.00001 0.00000 -0.00013 -0.00013 0.10631 D23 -0.00893 0.00000 0.00000 0.00002 0.00002 -0.00891 D24 3.12458 0.00000 0.00000 0.00001 0.00001 3.12458 D25 0.00936 0.00000 0.00000 -0.00010 -0.00010 0.00926 D26 -3.12442 0.00000 0.00000 -0.00010 -0.00010 -3.12452 D27 0.53644 -0.00001 0.00000 -0.00030 -0.00030 0.53613 D28 2.55258 -0.00001 0.00000 -0.00030 -0.00030 2.55227 D29 -1.62330 -0.00001 0.00000 -0.00026 -0.00026 -1.62356 D30 -0.80757 0.00001 0.00000 -0.00022 -0.00022 -0.80779 D31 1.20857 0.00001 0.00000 -0.00022 -0.00022 1.20835 D32 -2.96730 0.00000 0.00000 -0.00018 -0.00018 -2.96748 D33 2.71787 0.00002 0.00000 0.00013 0.00013 2.71801 D34 -1.54917 0.00002 0.00000 0.00014 0.00014 -1.54904 D35 0.55814 0.00001 0.00000 0.00018 0.00018 0.55832 D36 -1.77096 0.00000 0.00000 -0.00011 -0.00011 -1.77108 D37 1.20085 0.00000 0.00000 -0.00005 -0.00005 1.20080 D38 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D39 2.95337 0.00000 0.00000 0.00006 0.00006 2.95343 D40 2.72497 -0.00001 0.00000 -0.00035 -0.00035 2.72462 D41 -0.58639 -0.00001 0.00000 -0.00029 -0.00029 -0.58668 D42 1.61763 0.00001 0.00000 -0.00019 -0.00019 1.61744 D43 -2.55869 0.00000 0.00000 -0.00024 -0.00024 -2.55894 D44 -0.54238 0.00000 0.00000 -0.00023 -0.00023 -0.54261 D45 2.96212 0.00001 0.00000 -0.00006 -0.00006 2.96206 D46 -1.21420 0.00000 0.00000 -0.00011 -0.00011 -1.21431 D47 0.80211 0.00000 0.00000 -0.00010 -0.00010 0.80201 D48 -0.56596 0.00001 0.00000 -0.00005 -0.00005 -0.56602 D49 1.54090 0.00001 0.00000 -0.00011 -0.00011 1.54080 D50 -2.72597 0.00001 0.00000 -0.00009 -0.00009 -2.72606 D51 -1.19892 0.00001 0.00000 0.00016 0.00016 -1.19875 D52 1.77279 0.00001 0.00000 0.00026 0.00026 1.77305 D53 -2.95364 0.00000 0.00000 -0.00002 -0.00002 -2.95366 D54 0.01807 0.00000 0.00000 0.00008 0.00008 0.01814 D55 0.58882 0.00000 0.00000 -0.00003 -0.00003 0.58879 D56 -2.72266 0.00000 0.00000 0.00007 0.00007 -2.72259 D57 0.00494 -0.00001 0.00000 0.00002 0.00002 0.00495 D58 -2.08582 0.00000 0.00000 0.00008 0.00008 -2.08574 D59 2.16634 -0.00001 0.00000 0.00002 0.00002 2.16637 D60 -2.15602 -0.00001 0.00000 0.00005 0.00005 -2.15596 D61 2.03641 0.00000 0.00000 0.00011 0.00011 2.03653 D62 0.00539 -0.00001 0.00000 0.00006 0.00006 0.00545 D63 2.09636 -0.00001 0.00000 0.00006 0.00006 2.09642 D64 0.00561 0.00000 0.00000 0.00012 0.00012 0.00573 D65 -2.02542 -0.00001 0.00000 0.00006 0.00006 -2.02535 D66 0.00007 0.00001 0.00000 0.00022 0.00022 0.00028 D67 -2.97235 0.00000 0.00000 0.00012 0.00012 -2.97224 D68 2.97260 0.00001 0.00000 0.00027 0.00027 2.97287 D69 0.00018 0.00001 0.00000 0.00017 0.00017 0.00035 D70 1.77396 -0.00001 0.00000 -0.00001 -0.00001 1.77395 D71 -1.86099 -0.00001 0.00000 -0.00011 -0.00011 -1.86110 D72 -1.77091 0.00000 0.00000 -0.00008 -0.00008 -1.77098 D73 1.86426 -0.00001 0.00000 -0.00005 -0.00005 1.86421 D74 0.00257 -0.00001 0.00000 -0.00002 -0.00002 0.00256 D75 -1.94953 0.00000 0.00000 0.00009 0.00009 -1.94944 D76 1.20229 0.00000 0.00000 0.00011 0.00011 1.20239 D77 -3.12943 0.00001 0.00000 0.00006 0.00006 -3.12937 D78 1.10481 0.00001 0.00000 0.00004 0.00004 1.10484 D79 -1.00633 0.00001 0.00000 0.00003 0.00003 -1.00630 D80 0.92524 0.00000 0.00000 0.00010 0.00010 0.92534 D81 -1.12371 0.00000 0.00000 0.00008 0.00008 -1.12363 D82 3.04834 0.00001 0.00000 0.00007 0.00007 3.04841 D83 -1.18216 0.00000 0.00000 0.00006 0.00006 -1.18210 D84 3.05208 0.00000 0.00000 0.00004 0.00004 3.05212 D85 0.94094 0.00001 0.00000 0.00003 0.00003 0.94097 D86 1.94895 -0.00001 0.00000 0.00014 0.00014 1.94909 D87 -1.20251 -0.00001 0.00000 0.00013 0.00013 -1.20238 D88 3.12528 0.00000 0.00000 -0.00006 -0.00006 3.12522 D89 -1.10851 0.00000 0.00000 -0.00003 -0.00003 -1.10854 D90 1.00198 -0.00001 0.00000 -0.00010 -0.00010 1.00188 D91 -0.92922 0.00000 0.00000 -0.00007 -0.00007 -0.92929 D92 1.12018 0.00000 0.00000 -0.00004 -0.00004 1.12014 D93 -3.05252 0.00000 0.00000 -0.00011 -0.00011 -3.05263 D94 1.17854 0.00000 0.00000 -0.00004 -0.00004 1.17850 D95 -3.05525 0.00000 0.00000 -0.00001 -0.00001 -3.05525 D96 -0.94476 -0.00001 0.00000 -0.00008 -0.00008 -0.94484 D97 0.96278 -0.00001 0.00000 -0.00026 -0.00026 0.96251 D98 2.97892 -0.00001 0.00000 -0.00026 -0.00026 2.97866 D99 -1.19695 -0.00001 0.00000 -0.00022 -0.00022 -1.19717 D100 -1.82190 0.00000 0.00000 -0.00010 -0.00010 -1.82199 D101 1.14992 0.00000 0.00000 -0.00004 -0.00004 1.14989 D102 1.19180 0.00001 0.00000 -0.00015 -0.00015 1.19165 D103 -2.98452 0.00000 0.00000 -0.00021 -0.00021 -2.98473 D104 -0.96821 0.00000 0.00000 -0.00019 -0.00019 -0.96840 D105 -1.15017 0.00000 0.00000 0.00010 0.00010 -1.15007 D106 1.82154 0.00001 0.00000 0.00020 0.00020 1.82174 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-6.443538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 1.344 1.5487 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 1.0909 1.1213 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4891 1.4988 1.5112 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0929 1.0909 1.1213 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4892 1.4987 1.5116 -DE/DX = 0.0 ! ! R6 R(3,10) 2.4001 1.2847 2.1838 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3989 1.3018 2.1838 -DE/DX = 0.0 ! ! R8 R(5,6) 1.409 1.5357 1.3986 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4089 1.5357 1.3977 -DE/DX = 0.0 ! ! R10 R(6,9) 1.2205 1.2584 1.2198 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2205 1.2584 1.2198 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1024 1.0997 1.1181 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4905 1.3954 1.5373 -DE/DX = 0.0 ! ! R14 R(10,20) 1.3931 1.3948 1.5024 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.1024 1.0996 1.1182 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4906 1.3952 1.5369 -DE/DX = 0.0 ! ! R17 R(11,22) 1.3931 1.3948 1.5026 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1225 1.07 1.1192 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1261 1.07 1.1192 -DE/DX = 0.0 ! ! R20 R(15,17) 1.523 1.3947 1.5262 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1261 1.07 1.1192 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1224 1.07 1.1192 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1006 1.0998 1.0936 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3973 1.3951 1.3439 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1006 1.0996 1.0936 -DE/DX = 0.0 ! ! R26 R(1,10) 2.1637 1.943 1.5355 -DE/DX = 0.0 ! ! R27 R(2,11) 2.1613 1.8543 1.5357 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.1632 127.4219 111.3216 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0013 111.8196 104.1067 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4941 120.7585 108.775 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1383 127.4035 111.327 -DE/DX = 0.0 ! ! A5 A(1,2,7) 106.9969 111.8518 104.1028 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.514 120.7447 108.741 -DE/DX = 0.0 ! ! A7 A(1,3,10) 64.3214 109.4823 41.488 -DE/DX = 0.0 ! ! A8 A(2,4,11) 64.2531 101.246 41.4967 -DE/DX = 0.0 ! ! A9 A(6,5,7) 107.9618 106.3677 109.6257 -DE/DX = 0.0 ! ! A10 A(1,6,5) 109.0181 104.9874 111.0619 -DE/DX = 0.0 ! ! A11 A(1,6,9) 134.772 126.7678 133.1501 -DE/DX = 0.0 ! ! A12 A(5,6,9) 116.2077 128.2449 115.7726 -DE/DX = 0.0 ! ! A13 A(2,7,5) 109.0191 104.9736 111.0732 -DE/DX = 0.0 ! ! A14 A(2,7,8) 134.76 126.773 133.0735 -DE/DX = 0.0 ! ! A15 A(5,7,8) 116.2188 128.2533 115.8377 -DE/DX = 0.0 ! ! A16 A(3,10,12) 81.5839 99.0295 94.3101 -DE/DX = 0.0 ! ! A17 A(3,10,15) 83.0118 75.5462 91.5955 -DE/DX = 0.0 ! ! A18 A(3,10,20) 123.6309 95.337 137.5497 -DE/DX = 0.0 ! ! A19 A(12,10,15) 116.2494 119.9811 111.3473 -DE/DX = 0.0 ! ! A20 A(12,10,20) 119.9744 120.0249 112.2682 -DE/DX = 0.0 ! ! A21 A(15,10,20) 119.9603 119.994 107.388 -DE/DX = 0.0 ! ! A22 A(4,11,14) 81.6132 86.4534 94.2825 -DE/DX = 0.0 ! ! A23 A(4,11,17) 83.0084 82.1367 91.6177 -DE/DX = 0.0 ! ! A24 A(4,11,22) 123.7521 101.454 137.5391 -DE/DX = 0.0 ! ! A25 A(14,11,17) 116.2637 119.9972 111.3197 -DE/DX = 0.0 ! ! A26 A(14,11,22) 119.974 120.0043 112.3035 -DE/DX = 0.0 ! ! A27 A(17,11,22) 119.8908 119.9985 107.3845 -DE/DX = 0.0 ! ! A28 A(10,15,13) 110.0693 106.7925 109.4685 -DE/DX = 0.0 ! ! A29 A(10,15,16) 107.4706 106.7944 108.9203 -DE/DX = 0.0 ! ! A30 A(10,15,17) 113.5644 119.9942 110.0265 -DE/DX = 0.0 ! ! A31 A(13,15,16) 106.4349 109.4712 107.6604 -DE/DX = 0.0 ! ! A32 A(13,15,17) 109.941 106.7679 110.4136 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.0801 106.7659 110.303 -DE/DX = 0.0 ! ! A34 A(11,17,15) 113.5574 120.0086 110.0445 -DE/DX = 0.0 ! ! A35 A(11,17,18) 107.4455 106.7829 108.9146 -DE/DX = 0.0 ! ! A36 A(11,17,19) 110.0913 106.7865 109.4831 -DE/DX = 0.0 ! ! A37 A(15,17,18) 109.077 106.7699 110.2814 -DE/DX = 0.0 ! ! A38 A(15,17,19) 109.9441 106.7663 110.42 -DE/DX = 0.0 ! ! A39 A(18,17,19) 106.4452 109.4712 107.6481 -DE/DX = 0.0 ! ! A40 A(10,20,21) 120.7281 120.0113 119.6964 -DE/DX = 0.0 ! ! A41 A(10,20,22) 118.2258 120.0047 114.2813 -DE/DX = 0.0 ! ! A42 A(21,20,22) 120.3207 119.984 126.0212 -DE/DX = 0.0 ! ! A43 A(11,22,20) 118.2062 120.0 114.2707 -DE/DX = 0.0 ! ! A44 A(11,22,23) 120.7364 120.008 119.6901 -DE/DX = 0.0 ! ! A45 A(20,22,23) 120.3308 119.992 126.0382 -DE/DX = 0.0 ! ! A46 A(2,1,10) 107.5382 116.8805 109.6099 -DE/DX = 0.0 ! ! A47 A(3,1,10) 88.5999 38.5608 109.58 -DE/DX = 0.0 ! ! A48 A(6,1,10) 100.0818 115.1414 113.3695 -DE/DX = 0.0 ! ! A49 A(1,2,11) 107.6157 107.8171 109.6094 -DE/DX = 0.0 ! ! A50 A(4,2,11) 88.6518 43.5159 109.5691 -DE/DX = 0.0 ! ! A51 A(7,2,11) 99.9595 121.0785 113.4141 -DE/DX = 0.0 ! ! A52 A(1,10,12) 98.0582 116.2436 110.3834 -DE/DX = 0.0 ! ! A53 A(1,10,15) 94.7966 90.2632 106.554 -DE/DX = 0.0 ! ! A54 A(1,10,20) 96.6874 63.4917 108.6745 -DE/DX = 0.0 ! ! A55 A(2,11,14) 98.0107 108.4809 110.3765 -DE/DX = 0.0 ! ! A56 A(2,11,17) 94.8921 94.4782 106.5694 -DE/DX = 0.0 ! ! A57 A(2,11,22) 96.7806 66.7259 108.6609 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0276 -0.0188 -0.0087 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -151.6928 179.9769 -116.9912 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 151.7601 179.9795 117.0133 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0397 -0.0248 0.0308 -DE/DX = 0.0 ! ! D5 D(2,1,3,10) -110.8241 -87.3322 -121.414 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) 100.8839 92.6696 124.4424 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2886 0.0519 -1.0663 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -179.1257 -179.948 -179.5384 -DE/DX = 0.0 ! ! D9 D(3,1,6,5) 153.947 -179.9497 117.7111 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -25.4673 0.0504 -60.761 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) 110.9558 75.7634 121.4094 -DE/DX = 0.0 ! ! D12 D(7,2,4,11) -100.7742 -104.2319 -124.4683 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -0.3558 -0.0132 1.0135 -DE/DX = 0.0 ! ! D14 D(1,2,7,8) 179.0786 179.9872 179.4783 -DE/DX = 0.0 ! ! D15 D(4,2,7,5) -153.9882 179.9828 -117.752 -DE/DX = 0.0 ! ! D16 D(4,2,7,8) 25.4462 -0.0168 60.7128 -DE/DX = 0.0 ! ! D17 D(1,3,10,12) -126.9189 -126.2419 -125.8499 -DE/DX = 0.0 ! ! D18 D(1,3,10,15) 115.1392 114.9705 122.6013 -DE/DX = 0.0 ! ! D19 D(1,3,10,20) -6.3774 -4.6608 4.3473 -DE/DX = 0.0 ! ! D20 D(2,4,11,14) 126.6869 129.6568 125.8908 -DE/DX = 0.0 ! ! D21 D(2,4,11,17) -115.3621 -109.3971 -122.5878 -DE/DX = 0.0 ! ! D22 D(2,4,11,22) 6.0987 9.7462 -4.318 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -0.5115 -0.057 1.7612 -DE/DX = 0.0 ! ! D24 D(7,5,6,9) 179.025 179.9429 -179.4766 -DE/DX = 0.0 ! ! D25 D(6,5,7,2) 0.5364 0.0439 -1.7395 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -179.0159 -179.9565 179.5064 -DE/DX = 0.0 ! ! D27 D(3,10,15,13) 30.7355 33.68 35.0944 -DE/DX = 0.0 ! ! D28 D(3,10,15,16) 146.2518 150.7302 152.5667 -DE/DX = 0.0 ! ! D29 D(3,10,15,17) -93.008 -87.7954 -86.4126 -DE/DX = 0.0 ! ! D30 D(12,10,15,13) -46.2701 -58.5211 -60.1617 -DE/DX = 0.0 ! ! D31 D(12,10,15,16) 69.2462 58.5292 57.3106 -DE/DX = 0.0 ! ! D32 D(12,10,15,17) -170.0137 -179.9964 178.3312 -DE/DX = 0.0 ! ! D33 D(20,10,15,13) 155.7227 121.5095 176.5585 -DE/DX = 0.0 ! ! D34 D(20,10,15,16) -88.761 -121.4403 -65.9692 -DE/DX = 0.0 ! ! D35 D(20,10,15,17) 31.9791 0.0341 55.0515 -DE/DX = 0.0 ! ! D36 D(3,10,20,21) -101.4688 -103.6222 -125.323 -DE/DX = 0.0 ! ! D37 D(3,10,20,22) 68.8039 76.3904 55.0344 -DE/DX = 0.0 ! ! D38 D(12,10,20,21) -1.0571 0.0311 -0.7143 -DE/DX = 0.0 ! ! D39 D(12,10,20,22) 169.2156 -179.9563 179.6431 -DE/DX = 0.0 ! ! D40 D(15,10,20,21) 156.1295 -179.9995 121.998 -DE/DX = 0.0 ! ! D41 D(15,10,20,22) -33.5978 0.0131 -57.6446 -DE/DX = 0.0 ! ! D42 D(4,11,17,15) 92.6832 98.7603 86.3988 -DE/DX = 0.0 ! ! D43 D(4,11,17,18) -146.6023 -139.7597 -152.5996 -DE/DX = 0.0 ! ! D44 D(4,11,17,19) -31.0761 -22.718 -35.1371 -DE/DX = 0.0 ! ! D45 D(14,11,17,15) 169.7169 -179.9729 -178.3678 -DE/DX = 0.0 ! ! D46 D(14,11,17,18) -69.5686 -58.4929 -57.3662 -DE/DX = 0.0 ! ! D47 D(14,11,17,19) 45.9575 58.5488 60.0963 -DE/DX = 0.0 ! ! D48 D(22,11,17,15) -32.4274 0.0323 -55.0637 -DE/DX = 0.0 ! ! D49 D(22,11,17,18) 88.2871 121.5124 65.9379 -DE/DX = 0.0 ! ! D50 D(22,11,17,19) -156.1867 -121.4459 -176.5996 -DE/DX = 0.0 ! ! D51 D(4,11,22,20) -68.6928 -87.4513 -55.0423 -DE/DX = 0.0 ! ! D52 D(4,11,22,23) 101.5733 92.523 125.3031 -DE/DX = 0.0 ! ! D53 D(14,11,22,20) -169.231 -179.9798 -179.6411 -DE/DX = 0.0 ! ! D54 D(14,11,22,23) 1.0351 -0.0056 0.7042 -DE/DX = 0.0 ! ! D55 D(17,11,22,20) 33.7371 0.0149 57.661 -DE/DX = 0.0 ! ! D56 D(17,11,22,23) -155.9968 179.9892 -121.9936 -DE/DX = 0.0 ! ! D57 D(10,15,17,11) 0.2828 -0.0568 0.0089 -DE/DX = 0.0 ! ! D58 D(10,15,17,18) -119.5087 -121.5433 -120.1694 -DE/DX = 0.0 ! ! D59 D(10,15,17,19) 124.1222 121.4314 120.9845 -DE/DX = 0.0 ! ! D60 D(13,15,17,11) -123.5306 -121.5443 -120.9325 -DE/DX = 0.0 ! ! D61 D(13,15,17,18) 116.678 116.9692 118.8892 -DE/DX = 0.0 ! ! D62 D(13,15,17,19) 0.3089 -0.0561 0.0431 -DE/DX = 0.0 ! ! D63 D(16,15,17,11) 120.1128 121.4316 120.1966 -DE/DX = 0.0 ! ! D64 D(16,15,17,18) 0.3213 -0.0549 0.0182 -DE/DX = 0.0 ! ! D65 D(16,15,17,19) -116.0478 -117.0802 -118.8278 -DE/DX = 0.0 ! ! D66 D(10,20,22,11) 0.0038 -0.0376 -0.0047 -DE/DX = 0.0 ! ! D67 D(10,20,22,23) -170.3033 179.9881 179.6243 -DE/DX = 0.0 ! ! D68 D(21,20,22,11) 170.3176 179.975 -179.6208 -DE/DX = 0.0 ! ! D69 D(21,20,22,23) 0.0105 0.0007 0.0081 -DE/DX = 0.0 ! ! D70 D(3,1,2,11) 101.6404 44.491 121.3773 -DE/DX = 0.0 ! ! D71 D(6,1,2,11) -106.6271 -135.5107 -121.6008 -DE/DX = 0.0 ! ! D72 D(10,1,2,4) -101.4654 -44.2933 -121.4053 -DE/DX = 0.0 ! ! D73 D(10,1,2,7) 106.8142 135.7023 121.6122 -DE/DX = 0.0 ! ! D74 D(10,1,2,11) 0.1474 0.2165 -0.0193 -DE/DX = 0.0 ! ! D75 D(10,1,6,5) -111.6998 -136.4909 -120.1159 -DE/DX = 0.0 ! ! D76 D(10,1,6,9) 68.886 43.5091 61.4121 -DE/DX = 0.0 ! ! D77 D(2,1,10,12) -179.3032 179.8314 -177.9902 -DE/DX = 0.0 ! ! D78 D(2,1,10,15) 63.3007 55.8161 60.9741 -DE/DX = 0.0 ! ! D79 D(2,1,10,20) -57.6584 -67.9879 -54.4649 -DE/DX = 0.0 ! ! D80 D(3,1,10,12) 53.0122 62.6322 59.5705 -DE/DX = 0.0 ! ! D81 D(3,1,10,15) -64.3839 -61.3831 -61.4652 -DE/DX = 0.0 ! ! D82 D(3,1,10,20) 174.657 174.8129 -176.9042 -DE/DX = 0.0 ! ! D83 D(6,1,10,12) -67.7327 -45.8845 -62.1536 -DE/DX = 0.0 ! ! D84 D(6,1,10,15) 174.8713 -169.8998 176.8107 -DE/DX = 0.0 ! ! D85 D(6,1,10,20) 53.9121 66.2962 61.3717 -DE/DX = 0.0 ! ! D86 D(11,2,7,5) 111.6667 128.7881 120.0835 -DE/DX = 0.0 ! ! D87 D(11,2,7,8) -68.8989 -51.2115 -61.4517 -DE/DX = 0.0 ! ! D88 D(1,2,11,14) 179.0652 179.8616 178.042 -DE/DX = 0.0 ! ! D89 D(1,2,11,17) -63.5127 -56.4322 -60.9501 -DE/DX = 0.0 ! ! D90 D(1,2,11,22) 57.4092 64.3813 54.4862 -DE/DX = 0.0 ! ! D91 D(4,2,11,14) -53.2405 -54.1144 -59.5195 -DE/DX = 0.0 ! ! D92 D(4,2,11,17) 64.1816 69.5917 61.4884 -DE/DX = 0.0 ! ! D93 D(4,2,11,22) -174.8964 -169.5947 176.9247 -DE/DX = 0.0 ! ! D94 D(7,2,11,14) 67.5251 49.3055 62.1835 -DE/DX = 0.0 ! ! D95 D(7,2,11,17) -175.0528 173.0116 -176.8086 -DE/DX = 0.0 ! ! D96 D(7,2,11,22) -54.1308 -66.1748 -61.3723 -DE/DX = 0.0 ! ! D97 D(1,10,15,13) 55.1632 62.3531 60.2559 -DE/DX = 0.0 ! ! D98 D(1,10,15,16) 170.6795 179.4033 177.7282 -DE/DX = 0.0 ! ! D99 D(1,10,15,17) -68.5804 -59.1223 -61.2512 -DE/DX = 0.0 ! ! D100 D(1,10,20,21) -104.387 -106.3769 -123.1046 -DE/DX = 0.0 ! ! D101 D(1,10,20,22) 65.8857 73.6357 57.2528 -DE/DX = 0.0 ! ! D102 D(2,11,17,15) 68.2851 65.6745 61.2292 -DE/DX = 0.0 ! ! D103 D(2,11,17,18) -171.0005 -172.8454 -177.7692 -DE/DX = 0.0 ! ! D104 D(2,11,17,19) -55.4743 -55.8037 -60.3067 -DE/DX = 0.0 ! ! D105 D(2,11,22,20) -65.8997 -81.3478 -57.2457 -DE/DX = 0.0 ! ! D106 D(2,11,22,23) 104.3665 98.6265 123.0996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448684 -1.381867 0.204009 2 6 0 1.635876 -1.246595 -1.185398 3 1 0 0.906716 -2.187059 0.706345 4 1 0 1.264764 -1.927979 -1.955113 5 8 0 3.466881 -0.202860 -0.123169 6 6 0 2.609614 -0.724780 0.865774 7 6 0 2.913126 -0.506678 -1.382576 8 8 0 3.550440 -0.136322 -2.355393 9 8 0 2.959455 -0.560819 2.023541 10 6 0 -0.134890 -0.026139 0.783614 11 6 0 0.231768 0.236209 -1.893262 12 1 0 -0.138709 -0.245807 1.863860 13 1 0 -1.239032 -1.791458 0.241200 14 1 0 0.521370 0.226613 -2.956874 15 6 0 -1.183385 -0.703832 -0.030612 16 1 0 -2.175619 -0.253315 0.253274 17 6 0 -0.979812 -0.553521 -1.532405 18 1 0 -1.871022 -0.025059 -1.973568 19 1 0 -0.938748 -1.565391 -2.016365 20 6 0 0.467633 1.138070 0.312250 21 1 0 0.927925 1.854941 1.009132 22 6 0 0.656463 1.273221 -1.065604 23 1 0 1.267030 2.097396 -1.464726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408471 0.000000 3 H 1.092888 2.234913 0.000000 4 H 2.234697 1.092917 2.697903 0.000000 5 O 2.360132 2.360147 3.343588 3.343856 0.000000 6 C 1.489113 2.329756 2.250231 3.348688 1.409012 7 C 2.329764 1.489202 3.348574 2.250553 1.408920 8 O 3.538263 2.503428 4.535310 2.931650 2.234778 9 O 2.503447 3.538282 2.931450 4.535503 2.234721 10 C 2.163711 2.915841 2.400102 3.616165 3.718365 11 C 2.915065 2.161319 3.617422 2.398878 3.713754 12 H 2.562334 3.667248 2.490224 4.402726 4.117088 13 H 2.719000 3.255327 2.230940 3.333380 4.980163 14 H 3.665829 2.559413 4.403802 2.489663 4.109789 15 C 2.728107 3.094569 2.666757 3.345994 4.678089 16 H 3.796265 4.193314 3.666801 4.417885 5.655269 17 C 3.098206 2.728111 3.352527 2.665696 4.677819 18 H 4.195618 3.796274 4.424026 3.668051 5.652327 19 H 3.265513 2.724120 3.347441 2.233985 4.985003 20 C 2.706337 3.048667 3.377068 3.895768 3.314087 21 H 3.375846 3.864800 4.053380 4.817747 3.458749 22 C 3.047790 2.706118 3.895634 3.377712 3.311412 23 H 3.863024 3.375848 4.816631 4.055136 3.454027 6 7 8 9 10 6 C 0.000000 7 C 2.279203 0.000000 8 O 3.406957 1.220535 0.000000 9 O 1.220531 3.406862 4.438978 0.000000 10 C 2.833223 3.770105 4.842226 3.376133 0.000000 11 C 3.766953 2.828845 3.371339 4.839099 2.714577 12 H 2.962917 4.463306 5.605703 3.118230 1.102362 13 H 4.042273 4.639798 5.693928 4.724247 2.151672 14 H 4.458537 2.955779 3.109464 5.600789 3.806022 15 C 3.897537 4.318342 5.304317 4.626351 1.490495 16 H 4.847257 5.351218 6.293377 5.440349 2.120719 17 C 4.320251 3.896102 4.623261 5.306847 2.521104 18 H 5.350474 4.844512 5.436029 6.292648 3.258252 19 H 4.648035 4.044688 4.723345 5.703157 3.294748 20 C 2.892176 3.399716 4.271311 3.467552 1.393054 21 H 3.082789 3.903656 4.707732 3.315424 2.172301 22 C 3.396620 2.891547 3.467776 4.267352 2.394615 23 H 3.898518 3.081816 3.316135 4.700896 3.395558 11 12 13 14 15 11 C 0.000000 12 H 3.805990 0.000000 13 H 3.290990 2.496552 0.000000 14 H 1.102375 4.888595 4.171247 0.000000 15 C 2.521072 2.211371 1.122456 3.512111 0.000000 16 H 3.262326 2.596737 1.800896 4.220087 1.126093 17 C 1.490577 3.512372 2.178384 2.211621 1.522963 18 H 2.120480 4.216099 2.902546 2.598801 2.169943 19 H 2.151982 4.175825 2.288641 2.495552 2.178382 20 C 2.394425 2.165701 3.391148 3.394232 2.497202 21 H 3.395411 2.506274 4.310643 4.306499 3.476494 22 C 1.393118 3.394334 3.833131 2.165765 2.892229 23 H 2.172424 4.306529 4.930894 2.506460 3.988495 16 17 18 19 20 16 H 0.000000 17 C 2.169961 0.000000 18 H 2.259138 1.126123 0.000000 19 H 2.898734 1.122401 1.800996 0.000000 20 C 2.987677 2.891251 3.470899 3.835239 0.000000 21 H 3.827277 3.987425 4.501666 4.933231 1.100643 22 C 3.477131 2.496455 2.982970 3.392103 1.397285 23 H 4.508792 3.475664 3.822447 4.311122 2.171863 21 22 23 21 H 0.000000 22 C 2.171777 0.000000 23 H 2.508735 1.100616 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 0.277751 -0.704454 -1.026472 2 6 0 0.276905 0.704017 -1.026015 3 1 0 -0.141020 -1.349353 -1.803093 4 1 0 -0.143159 1.348549 -1.802283 5 8 0 2.154890 0.000481 0.218374 6 6 0 1.467285 -1.139401 -0.243345 7 6 0 1.466558 1.139802 -0.243365 8 8 0 1.948627 2.219915 0.057750 9 8 0 1.950165 -2.219062 0.058075 10 6 0 -1.305633 -1.357852 0.295500 11 6 0 -1.301434 1.356720 0.298418 12 1 0 -1.157115 -2.444958 0.188995 13 1 0 -2.350071 -1.139091 -1.572919 14 1 0 -1.149775 2.443628 0.194201 15 6 0 -2.401963 -0.759478 -0.517879 16 1 0 -3.377659 -1.128851 -0.094006 17 6 0 -2.401924 0.763478 -0.513249 18 1 0 -3.375245 1.130253 -0.081655 19 1 0 -2.355697 1.149533 -1.566154 20 6 0 -0.846858 -0.701072 1.435133 21 1 0 -0.350184 -1.258461 2.243866 22 6 0 -0.844603 0.696210 1.436754 23 1 0 -0.346051 1.250269 2.246581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578763 0.8581138 0.6509596 ********************************************************************** 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 -- -1.55310 -1.45882 -1.44119 -1.36635 -1.22980 Alpha occ. eigenvalues -- -1.19314 -1.18294 -0.97001 -0.89296 -0.87036 Alpha occ. eigenvalues -- -0.83209 -0.81044 -0.68081 -0.66070 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.47999 -0.47292 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12815 0.13411 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14627 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206524 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826743 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258719 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678904 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 3.678955 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265252 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083156 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083654 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861303 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861241 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140058 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140022 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900638 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909879 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150405 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847294 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150268 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847263 Mulliken atomic charges: 1 1 C -0.207307 2 C -0.206524 3 H 0.173278 4 H 0.173257 5 O -0.258719 6 C 0.321096 7 C 0.321045 8 O -0.265252 9 O -0.265195 10 C -0.083156 11 C -0.083654 12 H 0.138697 13 H 0.090088 14 H 0.138759 15 C -0.140058 16 H 0.099414 17 C -0.140022 18 H 0.099362 19 H 0.090121 20 C -0.150405 21 H 0.152706 22 C -0.150268 23 H 0.152737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034029 2 C -0.033267 3 H 0.000000 4 H 0.000000 5 O -0.258719 6 C 0.321096 7 C 0.321045 8 O -0.265252 9 O -0.265195 10 C 0.055541 11 C 0.055105 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.049443 16 H 0.000000 17 C 0.049462 18 H 0.000000 19 H 0.000000 20 C 0.002301 21 H 0.000000 22 C 0.002469 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|23-Mar-2011|0||# opt=qst2 fr eq am1 geom=connectivity||endo_TS_opt||0,1|C,1.4486836261,-1.381867304 1,0.2040092361|C,1.635876265,-1.246595365,-1.1853976603|H,0.9067161969 ,-2.1870589016,0.7063452066|H,1.2647641441,-1.9279786158,-1.9551125595 |O,3.4668811831,-0.2028600811,-0.1231686959|C,2.6096143081,-0.72477976 93,0.8657742437|C,2.9131262017,-0.506678316,-1.3825757259|O,3.55043992 36,-0.1363223078,-2.3553929823|O,2.9594554429,-0.5608193867,2.02354081 27|C,-0.1348895872,-0.0261388715,0.7836136749|C,0.2317683989,0.2362089 893,-1.8932624073|H,-0.138709472,-0.2458067479,1.8638601299|H,-1.23903 20339,-1.7914577444,0.2412003745|H,0.5213701654,0.226612736,-2.9568736 506|C,-1.1833852813,-0.7038318888,-0.0306121139|H,-2.1756194456,-0.253 3150155,0.2532743675|C,-0.9798117449,-0.5535214052,-1.532404896|H,-1.8 710216776,-0.0250591219,-1.9735675943|H,-0.9387481887,-1.5653911957,-2 .0163650691|C,0.4676332215,1.1380698658,0.3122503327|H,0.9279247856,1. 8549405091,1.0091316197|C,0.6564628467,1.2732209914,-1.0656039347|H,1. 2670296115,2.0973962167,-1.4647263886||Version=IA32W-G03RevE.01|State= 1-A|HF=-0.0515938|RMSD=0.000e+000|RMSF=2.619e-005|Thermal=0.|Dipole=-2 .3212598,-0.6004321,-0.3714204|PG=C01 [X(C10H10O3)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 19:17:30 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ----------- endo_TS_opt ----------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\wyc08\Comp Lab module3\endo_TS_opt.chk Charge = 0 Multiplicity = 1 C,0,1.4486836261,-1.3818673041,0.2040092361 C,0,1.635876265,-1.246595365,-1.1853976603 H,0,0.9067161969,-2.1870589016,0.7063452066 H,0,1.2647641441,-1.9279786158,-1.9551125595 O,0,3.4668811831,-0.2028600811,-0.1231686959 C,0,2.6096143081,-0.7247797693,0.8657742437 C,0,2.9131262017,-0.506678316,-1.3825757259 O,0,3.5504399236,-0.1363223078,-2.3553929823 O,0,2.9594554429,-0.5608193867,2.0235408127 C,0,-0.1348895872,-0.0261388715,0.7836136749 C,0,0.2317683989,0.2362089893,-1.8932624073 H,0,-0.138709472,-0.2458067479,1.8638601299 H,0,-1.2390320339,-1.7914577444,0.2412003745 H,0,0.5213701654,0.226612736,-2.9568736506 C,0,-1.1833852813,-0.7038318888,-0.0306121139 H,0,-2.1756194456,-0.2533150155,0.2532743675 C,0,-0.9798117449,-0.5535214052,-1.532404896 H,0,-1.8710216776,-0.0250591219,-1.9735675943 H,0,-0.9387481887,-1.5653911957,-2.0163650691 C,0,0.4676332215,1.1380698658,0.3122503327 H,0,0.9279247856,1.8549405091,1.0091316197 C,0,0.6564628467,1.2732209914,-1.0656039347 H,0,1.2670296115,2.0973962167,-1.4647263886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4891 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,10) 2.4001 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3989 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.409 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4089 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.3931 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4906 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.3931 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1225 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.523 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3973 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1006 calculate D2E/DX2 analytically ! ! R26 R(1,10) 2.1637 calculate D2E/DX2 analytically ! ! R27 R(2,11) 2.1613 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1632 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 107.0013 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4941 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.1383 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 106.9969 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.514 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 64.3214 calculate D2E/DX2 analytically ! ! A8 A(2,4,11) 64.2531 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 107.9618 calculate D2E/DX2 analytically ! ! A10 A(1,6,5) 109.0181 calculate D2E/DX2 analytically ! ! A11 A(1,6,9) 134.772 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 116.2077 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 109.0191 calculate D2E/DX2 analytically ! ! A14 A(2,7,8) 134.76 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 116.2188 calculate D2E/DX2 analytically ! ! A16 A(3,10,12) 81.5839 calculate D2E/DX2 analytically ! ! A17 A(3,10,15) 83.0118 calculate D2E/DX2 analytically ! ! A18 A(3,10,20) 123.6309 calculate D2E/DX2 analytically ! ! A19 A(12,10,15) 116.2494 calculate D2E/DX2 analytically ! ! A20 A(12,10,20) 119.9744 calculate D2E/DX2 analytically ! ! A21 A(15,10,20) 119.9603 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 81.6132 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 83.0084 calculate D2E/DX2 analytically ! ! A24 A(4,11,22) 123.7521 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 116.2637 calculate D2E/DX2 analytically ! ! A26 A(14,11,22) 119.974 calculate D2E/DX2 analytically ! ! A27 A(17,11,22) 119.8908 calculate D2E/DX2 analytically ! ! A28 A(10,15,13) 110.0693 calculate D2E/DX2 analytically ! ! A29 A(10,15,16) 107.4706 calculate D2E/DX2 analytically ! ! A30 A(10,15,17) 113.5644 calculate D2E/DX2 analytically ! ! A31 A(13,15,16) 106.4349 calculate D2E/DX2 analytically ! ! A32 A(13,15,17) 109.941 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.0801 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 113.5574 calculate D2E/DX2 analytically ! ! A35 A(11,17,18) 107.4455 calculate D2E/DX2 analytically ! ! A36 A(11,17,19) 110.0913 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 109.077 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 109.9441 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 106.4452 calculate D2E/DX2 analytically ! ! A40 A(10,20,21) 120.7281 calculate D2E/DX2 analytically ! ! A41 A(10,20,22) 118.2258 calculate D2E/DX2 analytically ! ! A42 A(21,20,22) 120.3207 calculate D2E/DX2 analytically ! ! A43 A(11,22,20) 118.2062 calculate D2E/DX2 analytically ! ! A44 A(11,22,23) 120.7364 calculate D2E/DX2 analytically ! ! A45 A(20,22,23) 120.3308 calculate D2E/DX2 analytically ! ! A46 A(2,1,10) 107.5382 calculate D2E/DX2 analytically ! ! A47 A(3,1,10) 88.5999 calculate D2E/DX2 analytically ! ! A48 A(6,1,10) 100.0818 calculate D2E/DX2 analytically ! ! A49 A(1,2,11) 107.6157 calculate D2E/DX2 analytically ! ! A50 A(4,2,11) 88.6518 calculate D2E/DX2 analytically ! ! A51 A(7,2,11) 99.9595 calculate D2E/DX2 analytically ! ! A52 A(1,10,12) 98.0582 calculate D2E/DX2 analytically ! ! A53 A(1,10,15) 94.7966 calculate D2E/DX2 analytically ! ! A54 A(1,10,20) 96.6874 calculate D2E/DX2 analytically ! ! A55 A(2,11,14) 98.0107 calculate D2E/DX2 analytically ! ! A56 A(2,11,17) 94.8921 calculate D2E/DX2 analytically ! ! A57 A(2,11,22) 96.7806 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0276 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -151.6928 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 151.7601 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,10) -110.8241 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,10) 100.8839 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2886 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) -179.1257 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,5) 153.947 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,9) -25.4673 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,11) 110.9558 calculate D2E/DX2 analytically ! ! D12 D(7,2,4,11) -100.7742 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -0.3558 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,8) 179.0786 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,5) -153.9882 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,8) 25.4462 calculate D2E/DX2 analytically ! ! D17 D(1,3,10,12) -126.9189 calculate D2E/DX2 analytically ! ! D18 D(1,3,10,15) 115.1392 calculate D2E/DX2 analytically ! ! D19 D(1,3,10,20) -6.3774 calculate D2E/DX2 analytically ! ! D20 D(2,4,11,14) 126.6869 calculate D2E/DX2 analytically ! ! D21 D(2,4,11,17) -115.3621 calculate D2E/DX2 analytically ! ! D22 D(2,4,11,22) 6.0987 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) -0.5115 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,9) 179.025 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,2) 0.5364 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) -179.0159 calculate D2E/DX2 analytically ! ! D27 D(3,10,15,13) 30.7355 calculate D2E/DX2 analytically ! ! D28 D(3,10,15,16) 146.2518 calculate D2E/DX2 analytically ! ! D29 D(3,10,15,17) -93.008 calculate D2E/DX2 analytically ! ! D30 D(12,10,15,13) -46.2701 calculate D2E/DX2 analytically ! ! D31 D(12,10,15,16) 69.2462 calculate D2E/DX2 analytically ! ! D32 D(12,10,15,17) -170.0137 calculate D2E/DX2 analytically ! ! D33 D(20,10,15,13) 155.7227 calculate D2E/DX2 analytically ! ! D34 D(20,10,15,16) -88.761 calculate D2E/DX2 analytically ! ! D35 D(20,10,15,17) 31.9791 calculate D2E/DX2 analytically ! ! D36 D(3,10,20,21) -101.4688 calculate D2E/DX2 analytically ! ! D37 D(3,10,20,22) 68.8039 calculate D2E/DX2 analytically ! ! D38 D(12,10,20,21) -1.0571 calculate D2E/DX2 analytically ! ! D39 D(12,10,20,22) 169.2156 calculate D2E/DX2 analytically ! ! D40 D(15,10,20,21) 156.1295 calculate D2E/DX2 analytically ! ! D41 D(15,10,20,22) -33.5978 calculate D2E/DX2 analytically ! ! D42 D(4,11,17,15) 92.6832 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,18) -146.6023 calculate D2E/DX2 analytically ! ! D44 D(4,11,17,19) -31.0761 calculate D2E/DX2 analytically ! ! D45 D(14,11,17,15) 169.7169 calculate D2E/DX2 analytically ! ! D46 D(14,11,17,18) -69.5686 calculate D2E/DX2 analytically ! ! D47 D(14,11,17,19) 45.9575 calculate D2E/DX2 analytically ! ! D48 D(22,11,17,15) -32.4274 calculate D2E/DX2 analytically ! ! D49 D(22,11,17,18) 88.2871 calculate D2E/DX2 analytically ! ! D50 D(22,11,17,19) -156.1867 calculate D2E/DX2 analytically ! ! D51 D(4,11,22,20) -68.6928 calculate D2E/DX2 analytically ! ! D52 D(4,11,22,23) 101.5733 calculate D2E/DX2 analytically ! ! D53 D(14,11,22,20) -169.231 calculate D2E/DX2 analytically ! ! D54 D(14,11,22,23) 1.0351 calculate D2E/DX2 analytically ! ! D55 D(17,11,22,20) 33.7371 calculate D2E/DX2 analytically ! ! D56 D(17,11,22,23) -155.9968 calculate D2E/DX2 analytically ! ! D57 D(10,15,17,11) 0.2828 calculate D2E/DX2 analytically ! ! D58 D(10,15,17,18) -119.5087 calculate D2E/DX2 analytically ! ! D59 D(10,15,17,19) 124.1222 calculate D2E/DX2 analytically ! ! D60 D(13,15,17,11) -123.5306 calculate D2E/DX2 analytically ! ! D61 D(13,15,17,18) 116.678 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,19) 0.3089 calculate D2E/DX2 analytically ! ! D63 D(16,15,17,11) 120.1128 calculate D2E/DX2 analytically ! ! D64 D(16,15,17,18) 0.3213 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,19) -116.0478 calculate D2E/DX2 analytically ! ! D66 D(10,20,22,11) 0.0038 calculate D2E/DX2 analytically ! ! D67 D(10,20,22,23) -170.3033 calculate D2E/DX2 analytically ! ! D68 D(21,20,22,11) 170.3176 calculate D2E/DX2 analytically ! ! D69 D(21,20,22,23) 0.0105 calculate D2E/DX2 analytically ! ! D70 D(3,1,2,11) 101.6404 calculate D2E/DX2 analytically ! ! D71 D(6,1,2,11) -106.6271 calculate D2E/DX2 analytically ! ! D72 D(10,1,2,4) -101.4654 calculate D2E/DX2 analytically ! ! D73 D(10,1,2,7) 106.8142 calculate D2E/DX2 analytically ! ! D74 D(10,1,2,11) 0.1474 calculate D2E/DX2 analytically ! ! D75 D(10,1,6,5) -111.6998 calculate D2E/DX2 analytically ! ! D76 D(10,1,6,9) 68.886 calculate D2E/DX2 analytically ! ! D77 D(2,1,10,12) -179.3032 calculate D2E/DX2 analytically ! ! D78 D(2,1,10,15) 63.3007 calculate D2E/DX2 analytically ! ! D79 D(2,1,10,20) -57.6584 calculate D2E/DX2 analytically ! ! D80 D(3,1,10,12) 53.0122 calculate D2E/DX2 analytically ! ! D81 D(3,1,10,15) -64.3839 calculate D2E/DX2 analytically ! ! D82 D(3,1,10,20) 174.657 calculate D2E/DX2 analytically ! ! D83 D(6,1,10,12) -67.7327 calculate D2E/DX2 analytically ! ! D84 D(6,1,10,15) 174.8713 calculate D2E/DX2 analytically ! ! D85 D(6,1,10,20) 53.9121 calculate D2E/DX2 analytically ! ! D86 D(11,2,7,5) 111.6667 calculate D2E/DX2 analytically ! ! D87 D(11,2,7,8) -68.8989 calculate D2E/DX2 analytically ! ! D88 D(1,2,11,14) 179.0652 calculate D2E/DX2 analytically ! ! D89 D(1,2,11,17) -63.5127 calculate D2E/DX2 analytically ! ! D90 D(1,2,11,22) 57.4092 calculate D2E/DX2 analytically ! ! D91 D(4,2,11,14) -53.2405 calculate D2E/DX2 analytically ! ! D92 D(4,2,11,17) 64.1816 calculate D2E/DX2 analytically ! ! D93 D(4,2,11,22) -174.8964 calculate D2E/DX2 analytically ! ! D94 D(7,2,11,14) 67.5251 calculate D2E/DX2 analytically ! ! D95 D(7,2,11,17) -175.0528 calculate D2E/DX2 analytically ! ! D96 D(7,2,11,22) -54.1308 calculate D2E/DX2 analytically ! ! D97 D(1,10,15,13) 55.1632 calculate D2E/DX2 analytically ! ! D98 D(1,10,15,16) 170.6795 calculate D2E/DX2 analytically ! ! D99 D(1,10,15,17) -68.5804 calculate D2E/DX2 analytically ! ! D100 D(1,10,20,21) -104.387 calculate D2E/DX2 analytically ! ! D101 D(1,10,20,22) 65.8857 calculate D2E/DX2 analytically ! ! D102 D(2,11,17,15) 68.2851 calculate D2E/DX2 analytically ! ! D103 D(2,11,17,18) -171.0005 calculate D2E/DX2 analytically ! ! D104 D(2,11,17,19) -55.4743 calculate D2E/DX2 analytically ! ! D105 D(2,11,22,20) -65.8997 calculate D2E/DX2 analytically ! ! D106 D(2,11,22,23) 104.3665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448684 -1.381867 0.204009 2 6 0 1.635876 -1.246595 -1.185398 3 1 0 0.906716 -2.187059 0.706345 4 1 0 1.264764 -1.927979 -1.955113 5 8 0 3.466881 -0.202860 -0.123169 6 6 0 2.609614 -0.724780 0.865774 7 6 0 2.913126 -0.506678 -1.382576 8 8 0 3.550440 -0.136322 -2.355393 9 8 0 2.959455 -0.560819 2.023541 10 6 0 -0.134890 -0.026139 0.783614 11 6 0 0.231768 0.236209 -1.893262 12 1 0 -0.138709 -0.245807 1.863860 13 1 0 -1.239032 -1.791458 0.241200 14 1 0 0.521370 0.226613 -2.956874 15 6 0 -1.183385 -0.703832 -0.030612 16 1 0 -2.175619 -0.253315 0.253274 17 6 0 -0.979812 -0.553521 -1.532405 18 1 0 -1.871022 -0.025059 -1.973568 19 1 0 -0.938748 -1.565391 -2.016365 20 6 0 0.467633 1.138070 0.312250 21 1 0 0.927925 1.854941 1.009132 22 6 0 0.656463 1.273221 -1.065604 23 1 0 1.267030 2.097396 -1.464726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408471 0.000000 3 H 1.092888 2.234913 0.000000 4 H 2.234697 1.092917 2.697903 0.000000 5 O 2.360132 2.360147 3.343588 3.343856 0.000000 6 C 1.489113 2.329756 2.250231 3.348688 1.409012 7 C 2.329764 1.489202 3.348574 2.250553 1.408920 8 O 3.538263 2.503428 4.535310 2.931650 2.234778 9 O 2.503447 3.538282 2.931450 4.535503 2.234721 10 C 2.163711 2.915841 2.400102 3.616165 3.718365 11 C 2.915065 2.161319 3.617422 2.398878 3.713754 12 H 2.562334 3.667248 2.490224 4.402726 4.117088 13 H 2.719000 3.255327 2.230940 3.333380 4.980163 14 H 3.665829 2.559413 4.403802 2.489663 4.109789 15 C 2.728107 3.094569 2.666757 3.345994 4.678089 16 H 3.796265 4.193314 3.666801 4.417885 5.655269 17 C 3.098206 2.728111 3.352527 2.665696 4.677819 18 H 4.195618 3.796274 4.424026 3.668051 5.652327 19 H 3.265513 2.724120 3.347441 2.233985 4.985003 20 C 2.706337 3.048667 3.377068 3.895768 3.314087 21 H 3.375846 3.864800 4.053380 4.817747 3.458749 22 C 3.047790 2.706118 3.895634 3.377712 3.311412 23 H 3.863024 3.375848 4.816631 4.055136 3.454027 6 7 8 9 10 6 C 0.000000 7 C 2.279203 0.000000 8 O 3.406957 1.220535 0.000000 9 O 1.220531 3.406862 4.438978 0.000000 10 C 2.833223 3.770105 4.842226 3.376133 0.000000 11 C 3.766953 2.828845 3.371339 4.839099 2.714577 12 H 2.962917 4.463306 5.605703 3.118230 1.102362 13 H 4.042273 4.639798 5.693928 4.724247 2.151672 14 H 4.458537 2.955779 3.109464 5.600789 3.806022 15 C 3.897537 4.318342 5.304317 4.626351 1.490495 16 H 4.847257 5.351218 6.293377 5.440349 2.120719 17 C 4.320251 3.896102 4.623261 5.306847 2.521104 18 H 5.350474 4.844512 5.436029 6.292648 3.258252 19 H 4.648035 4.044688 4.723345 5.703157 3.294748 20 C 2.892176 3.399716 4.271311 3.467552 1.393054 21 H 3.082789 3.903656 4.707732 3.315424 2.172301 22 C 3.396620 2.891547 3.467776 4.267352 2.394615 23 H 3.898518 3.081816 3.316135 4.700896 3.395558 11 12 13 14 15 11 C 0.000000 12 H 3.805990 0.000000 13 H 3.290990 2.496552 0.000000 14 H 1.102375 4.888595 4.171247 0.000000 15 C 2.521072 2.211371 1.122456 3.512111 0.000000 16 H 3.262326 2.596737 1.800896 4.220087 1.126093 17 C 1.490577 3.512372 2.178384 2.211621 1.522963 18 H 2.120480 4.216099 2.902546 2.598801 2.169943 19 H 2.151982 4.175825 2.288641 2.495552 2.178382 20 C 2.394425 2.165701 3.391148 3.394232 2.497202 21 H 3.395411 2.506274 4.310643 4.306499 3.476494 22 C 1.393118 3.394334 3.833131 2.165765 2.892229 23 H 2.172424 4.306529 4.930894 2.506460 3.988495 16 17 18 19 20 16 H 0.000000 17 C 2.169961 0.000000 18 H 2.259138 1.126123 0.000000 19 H 2.898734 1.122401 1.800996 0.000000 20 C 2.987677 2.891251 3.470899 3.835239 0.000000 21 H 3.827277 3.987425 4.501666 4.933231 1.100643 22 C 3.477131 2.496455 2.982970 3.392103 1.397285 23 H 4.508792 3.475664 3.822447 4.311122 2.171863 21 22 23 21 H 0.000000 22 C 2.171777 0.000000 23 H 2.508735 1.100616 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 0.277751 -0.704454 -1.026472 2 6 0 0.276905 0.704017 -1.026015 3 1 0 -0.141020 -1.349353 -1.803093 4 1 0 -0.143159 1.348549 -1.802283 5 8 0 2.154890 0.000481 0.218374 6 6 0 1.467285 -1.139401 -0.243345 7 6 0 1.466558 1.139802 -0.243365 8 8 0 1.948627 2.219915 0.057750 9 8 0 1.950165 -2.219062 0.058075 10 6 0 -1.305633 -1.357852 0.295500 11 6 0 -1.301434 1.356720 0.298418 12 1 0 -1.157115 -2.444958 0.188995 13 1 0 -2.350071 -1.139091 -1.572919 14 1 0 -1.149775 2.443628 0.194201 15 6 0 -2.401963 -0.759478 -0.517879 16 1 0 -3.377659 -1.128851 -0.094006 17 6 0 -2.401924 0.763478 -0.513249 18 1 0 -3.375245 1.130253 -0.081655 19 1 0 -2.355697 1.149533 -1.566154 20 6 0 -0.846858 -0.701072 1.435133 21 1 0 -0.350184 -1.258461 2.243866 22 6 0 -0.844603 0.696210 1.436754 23 1 0 -0.346051 1.250269 2.246581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578763 0.8581138 0.6509596 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 422.5745020189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\wyc08\Comp Lab module3\endo_TS_opt.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484428 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424723 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306282 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442566 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403432 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403789 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404002 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403906 Diff= 0.959D-04 RMSDP= 0.105D-04. It= 9 PL= 0.181D-04 DiagD=F ESCF= -1.403908 Diff=-0.177D-05 RMSDP= 0.175D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403911 Diff=-0.333D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403910 Diff= 0.137D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.411D-05 DiagD=F ESCF= -1.403910 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403910 Diff=-0.383D-07 RMSDP= 0.294D-05. It= 14 PL= 0.446D-05 DiagD=F ESCF= -1.403910 Diff= 0.782D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403910 Diff=-0.772D-07 RMSDP= 0.697D-05. It= 16 PL= 0.327D-06 DiagD=F ESCF= -1.403911 Diff=-0.435D-06 RMSDP= 0.599D-07. It= 17 PL= 0.171D-06 DiagD=F ESCF= -1.403910 Diff= 0.333D-06 RMSDP= 0.431D-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= 26 J= 16 Difference= 1.6686307665D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.1638695076D-04 Energy= -0.051593763167 NIter= 18. Dipole moment= -2.304563 -0.000918 -0.758742 ********************************************************************** 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 -- -1.55310 -1.45882 -1.44119 -1.36635 -1.22980 Alpha occ. eigenvalues -- -1.19314 -1.18294 -0.97001 -0.89296 -0.87036 Alpha occ. eigenvalues -- -0.83209 -0.81044 -0.68081 -0.66070 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.47999 -0.47292 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13411 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206524 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826743 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258719 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678904 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 3.678955 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265252 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083156 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861303 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861241 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140058 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140022 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900638 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909879 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150405 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847294 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150268 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847263 Mulliken atomic charges: 1 1 C -0.207307 2 C -0.206524 3 H 0.173278 4 H 0.173257 5 O -0.258719 6 C 0.321096 7 C 0.321045 8 O -0.265252 9 O -0.265195 10 C -0.083156 11 C -0.083655 12 H 0.138697 13 H 0.090088 14 H 0.138759 15 C -0.140058 16 H 0.099414 17 C -0.140022 18 H 0.099362 19 H 0.090121 20 C -0.150405 21 H 0.152706 22 C -0.150268 23 H 0.152737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034029 2 C -0.033267 3 H 0.000000 4 H 0.000000 5 O -0.258719 6 C 0.321096 7 C 0.321045 8 O -0.265252 9 O -0.265195 10 C 0.055541 11 C 0.055105 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.049443 16 H 0.000000 17 C 0.049462 18 H 0.000000 19 H 0.000000 20 C 0.002301 21 H 0.000000 22 C 0.002469 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.151766 2 C -0.149749 3 H 0.116872 4 H 0.116806 5 O -0.809888 6 C 1.115312 7 C 1.114830 8 O -0.710921 9 O -0.710951 10 C -0.065029 11 C -0.067534 12 H 0.098061 13 H 0.036062 14 H 0.098309 15 C -0.042267 16 H 0.050656 17 C -0.041591 18 H 0.050441 19 H 0.036136 20 C -0.189823 21 H 0.147415 22 C -0.188277 23 H 0.147528 Sum of APT charges= 0.00063 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034894 2 C -0.032943 3 H 0.000000 4 H 0.000000 5 O -0.809888 6 C 1.115312 7 C 1.114830 8 O -0.710921 9 O -0.710951 10 C 0.033032 11 C 0.030775 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.044452 16 H 0.000000 17 C 0.044986 18 H 0.000000 19 H 0.000000 20 C -0.042408 21 H 0.000000 22 C -0.040749 23 H 0.000000 Sum of APT charges= 0.00063 Full mass-weighted force constant matrix: Low frequencies --- -805.3948 -4.1883 -3.6083 -1.9314 0.0566 0.1102 Low frequencies --- 0.2858 62.4116 111.6307 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5224097 23.6145852 8.9881863 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -805.3948 62.4112 111.6307 Red. masses -- 6.6951 4.3313 6.8030 Frc consts -- 2.5587 0.0099 0.0499 IR Inten -- 71.3965 1.5373 3.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.01 -0.17 2 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.01 -0.16 3 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 0.01 -0.18 4 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.03 -0.17 5 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 6 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.12 0.00 0.01 7 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.10 0.01 0.01 8 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.18 0.01 0.14 9 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.23 0.00 0.16 10 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.14 -0.01 -0.06 11 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.12 0.00 -0.05 12 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.14 0.00 -0.08 13 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 -0.01 0.06 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.10 0.00 -0.06 15 6 0.01 0.00 0.00 0.01 -0.12 0.11 0.04 -0.01 0.07 16 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 -0.01 0.18 17 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 -0.01 0.07 18 1 -0.05 -0.02 -0.08 -0.06 -0.07 -0.25 0.08 -0.01 0.16 19 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 -0.01 0.06 20 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 -0.01 -0.11 21 1 0.22 0.05 -0.10 0.12 0.27 0.09 0.39 -0.01 -0.18 22 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.26 -0.01 -0.10 23 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.36 0.00 -0.17 4 5 6 A A A Frequencies -- 113.5098 166.1937 188.0942 Red. masses -- 7.1867 15.5286 2.2212 Frc consts -- 0.0546 0.2527 0.0463 IR Inten -- 0.2490 0.9949 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 -0.04 0.00 0.00 -0.02 -0.01 0.02 0.00 2 6 0.02 0.18 0.07 0.00 0.00 -0.02 0.01 0.02 0.00 3 1 -0.02 0.26 -0.11 0.04 0.00 -0.04 -0.06 0.02 0.04 4 1 0.02 0.26 0.13 0.04 0.00 -0.04 0.06 0.02 -0.04 5 8 0.01 0.01 -0.01 -0.44 0.00 0.64 0.00 0.03 0.00 6 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 7 6 0.12 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 8 8 0.33 0.02 -0.16 0.21 -0.01 -0.36 -0.01 0.04 0.01 9 8 -0.30 0.02 0.14 0.21 0.01 -0.36 0.01 0.04 -0.01 10 6 0.10 -0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 11 6 -0.12 -0.07 0.07 0.02 0.00 0.00 0.09 -0.05 -0.02 12 1 0.23 -0.05 -0.12 0.01 0.00 -0.01 -0.11 -0.05 -0.03 13 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 14 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 6 0.02 -0.14 0.01 0.01 0.00 0.02 -0.13 0.01 0.12 16 1 0.06 -0.16 0.10 0.01 0.00 0.04 -0.11 0.24 0.37 17 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 18 1 -0.08 -0.16 -0.13 0.01 0.00 0.04 0.11 0.24 -0.37 19 1 0.06 -0.16 -0.03 -0.01 0.00 0.02 0.38 -0.17 -0.18 20 6 0.05 -0.08 -0.03 0.05 0.00 -0.01 -0.02 -0.08 0.00 21 1 0.12 -0.07 -0.06 0.07 0.00 -0.03 0.00 -0.09 -0.02 22 6 -0.09 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 23 1 -0.18 -0.07 0.09 0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.7237 241.5523 340.3067 Red. masses -- 4.0715 3.2289 3.0426 Frc consts -- 0.1179 0.1110 0.2076 IR Inten -- 4.6990 0.6186 0.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 2 6 0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 -0.14 3 1 0.04 0.01 0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 4 1 0.04 -0.01 0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 5 8 0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 0.03 6 6 0.05 0.00 0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 7 6 0.05 0.00 0.05 0.03 0.05 0.02 0.04 0.00 -0.06 8 8 0.10 -0.02 0.05 0.05 0.03 0.04 0.03 -0.02 0.04 9 8 0.10 0.02 0.05 -0.06 0.03 -0.04 0.03 0.02 0.04 10 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 11 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 12 1 -0.14 -0.01 -0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 13 1 -0.36 0.00 0.06 0.29 0.01 -0.08 -0.28 -0.01 0.11 14 1 -0.13 0.00 -0.12 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 16 1 -0.15 -0.01 0.21 -0.08 -0.13 -0.35 0.03 0.00 0.34 17 6 -0.22 0.00 0.07 -0.01 -0.07 0.06 -0.07 0.00 0.11 18 1 -0.15 0.01 0.22 0.09 -0.13 0.35 0.03 0.00 0.33 19 1 -0.36 0.00 0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 20 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 21 1 0.24 0.00 -0.26 -0.24 0.00 0.17 -0.31 0.00 0.15 22 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 23 1 0.25 0.00 -0.27 0.23 0.00 -0.17 -0.31 0.01 0.15 10 11 12 A A A Frequencies -- 392.2924 447.5728 492.3854 Red. masses -- 10.8603 7.7065 2.1122 Frc consts -- 0.9847 0.9096 0.3017 IR Inten -- 18.5161 0.2231 0.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.10 -0.20 -0.02 0.32 -0.01 0.01 -0.02 2 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 3 1 0.20 -0.01 0.11 -0.09 -0.19 0.38 0.03 0.05 -0.07 4 1 0.20 0.01 0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 5 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 6 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 7 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 8 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 9 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 10 6 0.03 0.01 -0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 11 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 12 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 13 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 14 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 -0.12 0.03 0.06 15 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 16 1 0.01 0.00 0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 17 6 -0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 18 1 0.01 0.00 0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 19 1 -0.17 0.01 0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 20 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 21 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 22 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 23 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6329 583.1751 600.5139 Red. masses -- 6.4129 5.5388 5.4335 Frc consts -- 1.1414 1.1098 1.1545 IR Inten -- 11.9080 0.8311 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 2 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 3 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 4 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 5 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 6 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 7 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 8 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 9 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 10 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 11 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 12 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 13 1 0.05 0.05 0.07 0.28 0.17 0.12 0.10 -0.03 -0.08 14 1 0.03 -0.02 0.01 0.06 -0.06 0.06 -0.07 -0.30 0.00 15 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.02 -0.11 16 1 0.08 0.10 0.12 0.18 0.13 0.08 -0.16 -0.13 -0.28 17 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 18 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 -0.16 0.13 -0.27 19 1 -0.04 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 20 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.18 21 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.00 22 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 23 1 0.05 -0.02 -0.12 -0.09 -0.03 -0.26 0.15 0.19 0.01 16 17 18 A A A Frequencies -- 677.7288 698.3002 732.1996 Red. masses -- 7.2725 12.1295 5.8951 Frc consts -- 1.9681 3.4848 1.8621 IR Inten -- 6.6402 1.3798 5.9567 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 2 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 3 1 0.31 -0.09 -0.15 -0.01 0.25 -0.14 0.41 0.19 -0.21 4 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.40 0.19 0.20 5 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 6 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 7 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 8 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 9 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 10 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 11 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 12 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 13 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.03 -0.03 0.03 14 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 15 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 16 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 17 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 18 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 19 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 20 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 21 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 22 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 23 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 773.3061 800.2290 801.6933 Red. masses -- 6.3613 1.2573 1.1399 Frc consts -- 2.2413 0.4744 0.4316 IR Inten -- 2.3054 1.3810 62.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.27 0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.02 2 6 -0.01 0.27 -0.23 0.01 0.02 -0.02 0.01 0.01 -0.02 3 1 -0.19 0.26 0.34 0.23 0.03 -0.19 0.07 -0.01 -0.05 4 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 0.07 0.01 -0.05 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 8 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.01 12 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 -0.39 -0.08 0.27 13 1 0.03 -0.01 0.00 0.35 0.25 -0.02 -0.13 -0.08 0.01 14 1 -0.13 0.05 0.12 -0.07 0.05 0.04 -0.39 0.08 0.26 15 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 16 1 -0.04 -0.01 -0.06 -0.11 -0.23 -0.34 0.03 0.08 0.13 17 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 18 1 0.04 -0.01 0.07 -0.11 0.24 -0.33 0.03 -0.08 0.12 19 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 -0.13 0.08 0.01 20 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 21 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 -0.40 -0.06 0.22 22 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 23 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 -0.40 0.06 0.22 22 23 24 A A A Frequencies -- 879.6986 895.5780 973.8476 Red. masses -- 1.5262 1.1394 1.5889 Frc consts -- 0.6959 0.5384 0.8878 IR Inten -- 1.6737 15.7407 0.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 0.02 2 6 -0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 3 1 -0.02 0.06 0.01 -0.35 -0.10 0.31 0.31 0.16 -0.32 4 1 0.01 0.06 0.00 -0.35 0.09 0.30 -0.30 0.15 0.30 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 6 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 0.01 0.07 -0.01 11 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 -0.02 0.08 0.01 12 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 -0.30 0.01 0.13 13 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 0.09 -0.08 0.02 14 1 0.45 -0.18 -0.37 0.20 -0.06 -0.19 0.33 0.01 -0.15 15 6 0.07 0.02 -0.01 -0.02 0.00 0.01 -0.07 -0.03 0.00 16 1 0.15 0.02 0.20 -0.01 -0.11 -0.09 -0.12 -0.02 -0.15 17 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.07 -0.03 -0.01 18 1 -0.15 0.02 -0.19 -0.01 0.11 -0.09 0.12 -0.03 0.14 19 1 0.12 0.02 0.01 0.06 -0.09 -0.03 -0.09 -0.07 -0.02 20 6 0.01 0.05 -0.08 0.05 -0.01 -0.04 0.10 -0.04 0.03 21 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 -0.22 -0.05 0.21 22 6 -0.01 0.05 0.08 0.05 0.01 -0.03 -0.09 -0.04 -0.03 23 1 0.18 0.01 -0.01 -0.35 0.05 0.18 0.21 -0.05 -0.21 25 26 27 A A A Frequencies -- 980.6033 982.6687 994.9765 Red. masses -- 1.3127 1.4254 1.9073 Frc consts -- 0.7437 0.8110 1.1125 IR Inten -- 1.7941 6.1740 0.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 2 6 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.06 0.01 0.04 3 1 0.25 0.19 -0.27 -0.21 -0.11 0.21 -0.33 -0.14 0.30 4 1 0.24 -0.18 -0.26 0.23 -0.12 -0.23 0.34 -0.15 -0.31 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 7 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 8 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.04 0.05 -0.02 -0.02 0.02 0.00 0.12 0.00 11 6 -0.06 0.04 0.05 0.01 -0.01 -0.01 -0.01 0.12 0.01 12 1 0.38 0.05 -0.23 0.21 0.03 -0.15 -0.26 0.06 0.14 13 1 -0.05 -0.18 0.03 0.02 0.02 0.00 -0.24 -0.06 -0.08 14 1 0.38 -0.05 -0.23 -0.18 0.03 0.13 0.28 0.06 -0.15 15 6 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.04 -0.08 16 1 -0.07 0.16 0.02 -0.05 0.02 -0.06 0.11 -0.13 0.14 17 6 -0.02 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.04 0.08 18 1 -0.08 -0.16 0.01 0.04 0.01 0.06 -0.12 -0.13 -0.14 19 1 -0.05 0.18 0.03 -0.02 0.04 0.01 0.24 -0.06 0.08 20 6 0.05 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 21 1 -0.17 0.00 0.13 -0.50 -0.03 0.27 0.10 -0.08 0.02 22 6 0.06 0.00 0.00 -0.11 0.02 0.06 -0.04 -0.06 -0.08 23 1 -0.21 0.01 0.16 0.48 -0.03 -0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.8065 1060.3490 1071.5623 Red. masses -- 2.1740 1.6512 1.9838 Frc consts -- 1.4360 1.0938 1.3421 IR Inten -- 1.7664 2.2099 7.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 0.05 0.02 0.00 -0.06 -0.03 -0.09 2 6 0.03 -0.02 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 3 1 0.05 0.21 -0.13 -0.05 -0.17 0.21 -0.56 0.30 -0.08 4 1 0.04 -0.18 -0.09 0.06 -0.20 -0.23 0.56 0.31 0.08 5 8 -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 0.17 0.00 6 6 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.02 0.05 7 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.06 8 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 9 8 -0.01 0.02 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 10 6 -0.07 0.07 -0.02 0.03 0.05 -0.05 0.04 -0.01 -0.02 11 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 12 1 -0.23 0.09 -0.46 -0.23 0.00 0.05 -0.04 -0.03 0.04 13 1 0.05 0.18 0.03 0.41 -0.12 0.16 0.10 0.05 0.02 14 1 -0.27 -0.09 -0.44 0.20 -0.01 -0.11 0.04 -0.03 -0.05 15 6 0.10 0.14 0.06 -0.01 0.00 0.13 -0.02 0.01 0.04 16 1 0.09 0.17 0.10 -0.10 -0.06 -0.19 -0.09 0.01 -0.15 17 6 0.10 -0.14 0.08 0.02 -0.02 -0.12 0.03 0.00 -0.04 18 1 0.07 -0.16 0.06 0.11 -0.09 0.20 0.09 0.00 0.15 19 1 0.11 -0.17 0.05 -0.40 -0.14 -0.16 -0.10 0.04 -0.02 20 6 0.00 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 21 1 -0.08 -0.15 -0.06 -0.04 -0.21 -0.18 0.03 0.02 -0.02 22 6 -0.01 0.02 -0.03 0.05 0.00 0.04 0.02 0.00 0.00 23 1 -0.09 0.18 -0.09 0.02 -0.19 0.17 -0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1093.9936 1099.5511 1099.6582 Red. masses -- 1.5536 2.4275 1.7844 Frc consts -- 1.0955 1.7292 1.2714 IR Inten -- 5.1795 7.8326 13.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.06 -0.12 0.01 -0.10 -0.05 -0.02 0.00 2 6 0.10 -0.02 0.06 -0.13 -0.01 -0.10 0.03 -0.02 -0.01 3 1 -0.28 0.55 -0.16 -0.43 0.40 -0.26 -0.03 0.16 -0.17 4 1 -0.27 -0.55 -0.16 -0.42 -0.43 -0.30 -0.05 0.09 0.12 5 8 -0.03 0.00 -0.02 0.16 -0.01 0.10 0.01 0.06 0.01 6 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 7 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 8 8 -0.02 -0.05 -0.02 0.04 0.07 0.02 0.00 -0.01 0.00 9 8 -0.02 0.05 -0.02 0.04 -0.07 0.02 0.00 -0.02 0.00 10 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03 11 6 0.03 0.00 0.00 -0.02 -0.01 0.00 0.10 0.08 -0.03 12 1 -0.03 -0.03 0.16 -0.04 -0.01 -0.04 0.04 0.11 -0.16 13 1 -0.06 0.05 -0.05 -0.01 0.06 -0.02 0.08 -0.25 0.10 14 1 -0.03 0.03 0.16 -0.03 -0.02 -0.08 -0.05 0.11 0.15 15 6 -0.03 -0.03 -0.02 0.00 0.02 0.00 0.10 -0.01 0.02 16 1 0.05 -0.19 0.01 -0.04 0.06 -0.06 0.23 -0.18 0.22 17 6 -0.03 0.03 -0.02 0.03 -0.02 0.01 -0.10 -0.01 -0.01 18 1 0.05 0.19 0.01 0.02 -0.01 -0.01 -0.23 -0.18 -0.23 19 1 -0.06 -0.05 -0.05 0.00 0.00 0.01 -0.08 -0.25 -0.10 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 21 1 0.03 0.03 0.01 0.02 0.02 0.02 -0.14 -0.34 -0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 23 1 0.02 -0.03 0.01 -0.01 0.06 -0.03 0.14 -0.34 0.19 34 35 36 A A A Frequencies -- 1165.3875 1170.6624 1181.9614 Red. masses -- 1.2121 1.1505 1.2207 Frc consts -- 0.9699 0.9290 1.0047 IR Inten -- 1.6879 1.5473 0.7387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 4 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 11 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 12 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.33 13 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 16 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 17 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 18 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 19 1 -0.26 -0.35 -0.18 -0.05 -0.41 -0.09 0.00 0.11 0.03 20 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 21 1 0.03 -0.01 0.05 -0.01 -0.06 -0.02 0.13 0.38 0.25 22 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 23 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.39 0.25 37 38 39 A A A Frequencies -- 1201.4157 1204.1600 1209.2465 Red. masses -- 1.4174 1.1367 3.1659 Frc consts -- 1.2054 0.9711 2.7276 IR Inten -- 1.1436 29.5574 237.8585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 2 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 3 1 0.06 0.01 -0.04 0.03 -0.07 0.06 0.33 -0.34 0.16 4 1 0.07 0.00 -0.04 -0.03 -0.07 -0.06 -0.33 -0.34 -0.16 5 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.26 0.00 6 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 7 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 10 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 11 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 12 1 0.14 0.09 0.16 -0.33 -0.01 -0.46 0.18 0.00 0.30 13 1 0.02 0.08 -0.01 0.05 -0.20 0.06 -0.01 0.13 -0.04 14 1 0.14 -0.10 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.30 15 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 16 1 0.13 -0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.00 17 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 18 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.04 0.04 0.01 19 1 0.02 -0.07 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 20 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 21 1 0.04 0.56 0.24 0.06 0.31 0.15 -0.02 -0.13 -0.07 22 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 23 1 0.04 -0.56 0.24 -0.06 0.29 -0.14 0.02 -0.14 0.07 40 41 42 A A A Frequencies -- 1240.3948 1306.5821 1335.6182 Red. masses -- 1.1159 2.8556 1.3216 Frc consts -- 1.0115 2.8723 1.3891 IR Inten -- 2.6866 11.1504 0.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 2 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 3 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 4 1 -0.03 0.00 0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 5 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.09 -0.04 -0.05 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 0.06 11 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 12 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 13 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 14 1 0.17 0.01 0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 15 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 16 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 17 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 18 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 0.11 0.21 0.07 19 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 0.15 0.22 0.10 20 6 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.06 0.04 21 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 22 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 23 1 0.02 -0.04 0.04 0.01 -0.08 0.05 0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.4047 1391.6175 1403.8603 Red. masses -- 1.1195 7.7121 1.4212 Frc consts -- 1.2770 8.7996 1.6502 IR Inten -- 3.9949 206.0108 10.7584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.11 -0.02 0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 3 1 0.02 -0.01 -0.01 0.23 -0.24 0.18 -0.04 0.02 0.00 4 1 -0.04 -0.02 0.00 0.21 0.23 0.18 -0.04 -0.02 0.00 5 8 -0.01 0.00 -0.01 0.27 0.00 0.18 -0.01 0.00 -0.01 6 6 0.01 0.01 0.01 -0.33 -0.21 -0.23 0.02 0.01 0.01 7 6 0.01 -0.01 0.01 -0.33 0.21 -0.23 0.02 -0.01 0.01 8 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 10 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 11 6 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.02 0.04 0.00 12 1 0.02 -0.01 0.01 0.03 -0.01 0.02 0.09 -0.04 0.09 13 1 -0.44 -0.24 0.08 0.06 0.01 0.00 0.48 0.12 -0.03 14 1 -0.02 -0.01 -0.01 0.02 0.01 0.02 0.09 0.04 0.09 15 6 0.03 0.05 0.02 -0.01 0.02 -0.01 -0.08 0.08 -0.05 16 1 -0.07 -0.25 -0.41 0.01 0.03 0.05 0.11 0.17 0.42 17 6 -0.03 0.05 -0.02 -0.03 0.01 -0.02 -0.08 -0.08 -0.05 18 1 0.07 -0.25 0.41 0.04 -0.14 0.22 0.11 -0.17 0.41 19 1 0.43 -0.24 -0.09 0.25 -0.11 -0.04 0.48 -0.12 -0.03 20 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 21 1 -0.01 -0.04 -0.03 0.00 -0.02 0.01 0.01 -0.04 0.00 22 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 23 1 0.01 -0.04 0.02 0.00 0.00 0.02 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2942 1441.3386 1480.2920 Red. masses -- 2.1313 2.3171 5.6646 Frc consts -- 2.4905 2.8362 7.3133 IR Inten -- 1.4526 3.1173 98.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 3 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 4 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 5 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 11 6 0.03 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 12 1 0.18 -0.04 0.16 0.01 0.07 0.05 -0.12 0.01 0.11 13 1 -0.20 -0.38 0.16 -0.26 0.36 -0.10 -0.08 0.10 -0.04 14 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 15 6 -0.03 0.22 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 16 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 -0.13 0.16 -0.09 17 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 18 1 0.05 0.34 -0.24 0.17 0.30 0.19 -0.13 -0.16 -0.09 19 1 -0.20 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 20 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 21 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 22 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 23 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 49 50 51 A A A Frequencies -- 1544.9490 1672.5190 1695.2728 Red. masses -- 4.5396 9.5426 8.4362 Frc consts -- 6.3840 15.7274 14.2849 IR Inten -- 2.7855 13.5078 18.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 2 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 3 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 4 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 11 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 12 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 13 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 14 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 15 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 16 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 17 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 18 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 19 1 -0.10 -0.13 -0.07 0.10 0.09 0.03 0.14 0.05 0.04 20 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 21 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 22 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 23 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3814 2175.8049 2985.4311 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1676 35.9184 5.7038 IR Inten -- 616.7170 199.7694 0.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 4 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 7 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 9 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9561 3078.3101 3079.2270 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8567 5.8767 IR Inten -- 11.3064 6.3061 2.0755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.14 -0.36 -0.04 0.21 0.60 -0.03 0.16 0.47 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 -0.04 0.00 0.05 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 16 1 0.51 0.20 -0.21 0.37 0.13 -0.18 0.33 0.11 -0.16 17 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.03 -0.03 0.03 18 1 0.51 -0.20 -0.21 0.30 -0.10 -0.15 -0.39 0.14 0.19 19 1 0.00 0.14 -0.36 -0.03 -0.17 0.49 0.04 0.20 -0.59 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5061 3165.4652 3179.1975 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3637 6.3608 6.4189 IR Inten -- 49.1277 10.7262 46.5833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 11 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 12 1 -0.09 0.66 0.07 -0.10 0.68 0.07 0.02 -0.16 -0.02 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.10 0.69 -0.07 -0.09 -0.66 0.07 -0.02 -0.16 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.04 21 1 0.07 -0.08 0.12 0.09 -0.10 0.14 0.31 -0.35 0.51 22 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 23 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.30 -0.34 -0.50 61 62 63 A A A Frequencies -- 3189.5731 3220.0324 3226.8451 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5145 6.6012 6.6714 IR Inten -- 73.6538 52.8757 86.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 1 -0.01 -0.02 -0.02 -0.27 -0.41 -0.49 0.28 0.42 0.50 4 1 -0.01 0.02 -0.02 0.28 -0.42 0.50 0.27 -0.41 0.49 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.19 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 22 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.30 -0.35 -0.51 0.00 0.00 0.00 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.752562103.149022772.43207 X 0.99984 -0.00005 0.01764 Y 0.00005 1.00000 0.00003 Z -0.01764 -0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25788 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485698.5 (Joules/Mol) 116.08473 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.61 163.32 239.12 270.63 (Kelvin) 319.01 347.54 489.62 564.42 643.96 708.43 790.80 839.06 864.00 975.10 1004.70 1053.47 1112.61 1151.35 1153.46 1265.69 1288.54 1401.15 1410.87 1413.84 1431.55 1523.38 1525.60 1541.74 1574.01 1582.01 1582.16 1676.73 1684.32 1700.58 1728.57 1732.52 1739.83 1784.65 1879.88 1921.65 2001.92 2002.22 2019.84 2026.22 2073.76 2129.81 2222.83 2406.38 2439.12 3020.54 3130.49 4295.36 4327.77 4429.00 4430.32 4553.01 4554.39 4574.15 4589.08 4632.90 4642.70 Zero-point correction= 0.184993 (Hartree/Particle) Thermal correction to Energy= 0.195183 Thermal correction to Enthalpy= 0.196127 Thermal correction to Gibbs Free Energy= 0.148847 Sum of electronic and zero-point Energies= 0.133399 Sum of electronic and thermal Energies= 0.143589 Sum of electronic and thermal Enthalpies= 0.144533 Sum of electronic and thermal Free Energies= 0.097253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.479 39.448 99.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.702 33.486 27.568 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.791 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.343046D-68 -68.464647 -157.645676 Total V=0 0.422624D+17 16.625954 38.282675 Vib (Bot) 0.354762D-82 -82.450063 -189.848287 Vib (Bot) 1 0.330780D+01 0.519539 1.196284 Vib (Bot) 2 0.183409D+01 0.263420 0.606546 Vib (Bot) 3 0.180299D+01 0.255992 0.589444 Vib (Bot) 4 0.121409D+01 0.084250 0.193993 Vib (Bot) 5 0.106478D+01 0.027259 0.062766 Vib (Bot) 6 0.891472D+00 -0.049892 -0.114882 Vib (Bot) 7 0.811177D+00 -0.090884 -0.209269 Vib (Bot) 8 0.545535D+00 -0.263178 -0.605989 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783304 Vib (Bot) 10 0.383903D+00 -0.415778 -0.957365 Vib (Bot) 11 0.336039D+00 -0.473611 -1.090529 Vib (Bot) 12 0.285623D+00 -0.544207 -1.253082 Vib (Bot) 13 0.260466D+00 -0.584249 -1.345283 Vib (Bot) 14 0.248522D+00 -0.604635 -1.392224 Vib (V=0) 0.437057D+03 2.640538 6.080064 Vib (V=0) 1 0.384538D+01 0.584939 1.346872 Vib (V=0) 2 0.240102D+01 0.380396 0.875893 Vib (V=0) 3 0.237103D+01 0.374937 0.863325 Vib (V=0) 4 0.181302D+01 0.258401 0.594991 Vib (V=0) 5 0.167633D+01 0.224359 0.516607 Vib (V=0) 6 0.152212D+01 0.182448 0.420102 Vib (V=0) 7 0.145289D+01 0.162234 0.373558 Vib (V=0) 8 0.124001D+01 0.093424 0.215116 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113038D+01 0.053225 0.122556 Vib (V=0) 11 0.110243D+01 0.042351 0.097517 Vib (V=0) 12 0.107583D+01 0.031744 0.073093 Vib (V=0) 13 0.106378D+01 0.026850 0.061824 Vib (V=0) 14 0.105836D+01 0.024632 0.056718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103538D+07 6.015100 13.850280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025947 -0.000013099 0.000011611 2 6 0.000030918 -0.000053807 0.000031580 3 1 -0.000029550 0.000018052 -0.000003215 4 1 0.000003014 -0.000009460 -0.000007290 5 8 0.000017804 0.000005851 0.000006278 6 6 0.000000108 0.000003381 0.000000236 7 6 -0.000009049 0.000005474 -0.000008907 8 8 0.000014727 0.000003340 -0.000002364 9 8 0.000003077 0.000002259 0.000006424 10 6 0.000101700 0.000046428 -0.000051376 11 6 -0.000077198 0.000068847 -0.000015998 12 1 0.000014584 -0.000000619 -0.000017109 13 1 -0.000012582 0.000008268 0.000001692 14 1 -0.000013965 0.000010931 0.000005160 15 6 0.000019817 0.000011307 -0.000000976 16 1 0.000003214 0.000012513 -0.000002372 17 6 0.000033370 0.000001705 0.000006179 18 1 0.000001881 -0.000010390 -0.000004316 19 1 0.000012550 0.000001454 0.000004763 20 6 -0.000059202 -0.000058866 0.000015043 21 1 -0.000019815 -0.000005334 -0.000004594 22 6 -0.000005964 -0.000045506 0.000026354 23 1 -0.000003491 -0.000002730 0.000003200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101700 RMS 0.000026340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103425 RMS 0.000011893 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05294 0.00103 0.00320 0.00731 0.00806 Eigenvalues --- 0.00922 0.01037 0.01064 0.01269 0.01385 Eigenvalues --- 0.01400 0.01680 0.01976 0.02130 0.02182 Eigenvalues --- 0.02344 0.02582 0.03031 0.03173 0.03354 Eigenvalues --- 0.03404 0.03407 0.03646 0.03684 0.04245 Eigenvalues --- 0.04260 0.04714 0.06465 0.06675 0.07365 Eigenvalues --- 0.07468 0.09972 0.10964 0.11068 0.11098 Eigenvalues --- 0.12186 0.13898 0.16124 0.16542 0.23554 Eigenvalues --- 0.29369 0.29600 0.30933 0.31494 0.31704 Eigenvalues --- 0.32119 0.34323 0.34905 0.35087 0.35230 Eigenvalues --- 0.35827 0.36132 0.38707 0.38799 0.39862 Eigenvalues --- 0.40212 0.43436 0.49330 0.52483 0.58914 Eigenvalues --- 0.66918 1.17476 1.183331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13107 -0.01226 0.01119 -0.01234 0.01100 R6 R7 R8 R9 R10 1 0.20554 0.20615 0.00102 0.00108 -0.00384 R11 R12 R13 R14 R15 1 -0.00383 -0.00225 -0.00893 -0.11362 -0.00231 R16 R17 R18 R19 R20 1 -0.00900 -0.11376 -0.00058 0.00115 0.00657 R21 R22 R23 R24 R25 1 0.00121 -0.00058 0.00035 0.11491 0.00041 R26 R27 A1 A2 A3 1 0.48101 0.48237 0.04587 0.01917 0.00521 A4 A5 A6 A7 A8 1 0.04622 0.01924 0.00508 0.14448 0.14488 A9 A10 A11 A12 A13 1 -0.01464 -0.01169 0.00395 0.00773 -0.01165 A14 A15 A16 A17 A18 1 0.00396 0.00768 -0.00929 -0.03551 -0.06232 A19 A20 A21 A22 A23 1 -0.00029 0.02036 0.02178 -0.00939 -0.03571 A24 A25 A26 A27 A28 1 -0.06278 -0.00025 0.02055 0.02213 0.00610 A29 A30 A31 A32 A33 1 -0.01784 0.01583 0.00182 0.00435 -0.01186 A34 A35 A36 A37 A38 1 0.01604 -0.01798 0.00616 -0.01186 0.00420 A39 A40 A41 A42 A43 1 0.00181 0.02163 0.01607 -0.03687 0.01595 A44 A45 A46 A47 A48 1 0.02177 -0.03690 -0.01006 -0.11681 -0.00646 A49 A50 A51 A52 A53 1 -0.01001 -0.11714 -0.00673 -0.02332 -0.05060 A54 A55 A56 A57 D1 1 -0.03467 -0.02342 -0.05086 -0.03506 0.00011 D2 D3 D4 D5 D6 1 -0.14501 0.14482 -0.00030 0.09142 -0.07657 D7 D8 D9 D10 D11 1 -0.02415 -0.02289 0.12419 0.12545 -0.09143 D12 D13 D14 D15 D16 1 0.07714 0.02466 0.02311 -0.12430 -0.12585 D17 D18 D19 D20 D21 1 -0.00541 -0.01538 -0.00067 0.00521 0.01527 D22 D23 D24 D25 D26 1 0.00059 0.03973 0.03873 -0.03994 -0.03871 D27 D28 D29 D30 D31 1 0.01255 0.00799 -0.00941 0.04204 0.03749 D32 D33 D34 D35 D36 1 0.02008 -0.07751 -0.08207 -0.09948 0.02392 D37 D38 D39 D40 D41 1 0.02582 -0.01727 -0.01538 0.10224 0.10414 D42 D43 D44 D45 D46 1 0.00918 -0.00819 -0.01281 -0.02056 -0.03793 D47 D48 D49 D50 D51 1 -0.04254 0.09972 0.08235 0.07773 -0.02573 D52 D53 D54 D55 D56 1 -0.02394 0.01584 0.01763 -0.10434 -0.10255 D57 D58 D59 D60 D61 1 -0.00016 0.02057 0.02285 -0.02303 -0.00230 D62 D63 D64 D65 D66 1 -0.00002 -0.02085 -0.00012 0.00216 0.00015 D67 D68 D69 D70 D71 1 -0.00753 0.00792 0.00024 -0.14141 0.00330 D72 D73 D74 D75 D76 1 0.14145 -0.00367 -0.00007 -0.01661 -0.01535 D77 D78 D79 D80 D81 1 -0.00910 0.00538 -0.00156 -0.01161 0.00288 D82 D83 D84 D85 D86 1 -0.00406 0.00606 0.02054 0.01361 0.01706 D87 D88 D89 D90 D91 1 0.01551 0.00899 -0.00556 0.00139 0.01146 D92 D93 D94 D95 D96 1 -0.00309 0.00387 -0.00618 -0.02073 -0.01377 D97 D98 D99 D100 D101 1 -0.01068 -0.01523 -0.03264 0.02658 0.02848 D102 D103 D104 D105 D106 1 0.03246 0.01509 0.01047 -0.02831 -0.02652 Angle between quadratic step and forces= 75.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190453 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66162 0.00000 0.00000 0.00005 0.00005 2.66167 R2 2.06526 0.00000 0.00000 0.00004 0.00004 2.06530 R3 2.81402 0.00002 0.00000 0.00011 0.00011 2.81412 R4 2.06531 0.00000 0.00000 -0.00001 -0.00001 2.06530 R5 2.81418 0.00002 0.00000 -0.00006 -0.00006 2.81412 R6 4.53553 -0.00002 0.00000 -0.00144 -0.00144 4.53409 R7 4.53322 0.00003 0.00000 0.00086 0.00086 4.53408 R8 2.66265 0.00000 0.00000 -0.00007 -0.00007 2.66257 R9 2.66247 0.00001 0.00000 0.00010 0.00010 2.66257 R10 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R11 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R12 2.08316 -0.00002 0.00000 -0.00002 -0.00002 2.08315 R13 2.81663 -0.00002 0.00000 0.00005 0.00005 2.81668 R14 2.63249 -0.00010 0.00000 0.00000 0.00000 2.63249 R15 2.08319 -0.00001 0.00000 -0.00004 -0.00004 2.08315 R16 2.81678 -0.00005 0.00000 -0.00011 -0.00011 2.81668 R17 2.63261 -0.00003 0.00000 -0.00012 -0.00012 2.63249 R18 2.12114 -0.00001 0.00000 -0.00007 -0.00007 2.12107 R19 2.12801 0.00000 0.00000 0.00003 0.00003 2.12804 R20 2.87798 -0.00002 0.00000 -0.00002 -0.00002 2.87797 R21 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R22 2.12103 0.00000 0.00000 0.00004 0.00004 2.12107 R23 2.07991 -0.00001 0.00000 -0.00005 -0.00005 2.07987 R24 2.64049 -0.00002 0.00000 -0.00009 -0.00009 2.64039 R25 2.07986 -0.00001 0.00000 0.00000 0.00000 2.07987 R26 4.08882 -0.00002 0.00000 -0.00245 -0.00245 4.08637 R27 4.08430 0.00004 0.00000 0.00207 0.00207 4.08637 A1 2.20196 0.00000 0.00000 -0.00024 -0.00024 2.20172 A2 1.86752 0.00000 0.00000 -0.00004 -0.00004 1.86748 A3 2.10302 0.00000 0.00000 0.00021 0.00021 2.10323 A4 2.20153 0.00001 0.00000 0.00020 0.00020 2.20172 A5 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A6 2.10337 0.00000 0.00000 -0.00014 -0.00014 2.10322 A7 1.12262 0.00000 0.00000 -0.00056 -0.00057 1.12205 A8 1.12143 0.00001 0.00000 0.00063 0.00063 1.12206 A9 1.88429 -0.00001 0.00000 0.00000 0.00000 1.88429 A10 1.90272 0.00001 0.00000 0.00002 0.00002 1.90274 A11 2.35221 0.00000 0.00000 -0.00008 -0.00008 2.35214 A12 2.02821 0.00000 0.00000 0.00006 0.00006 2.02827 A13 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A14 2.35201 0.00001 0.00000 0.00013 0.00013 2.35214 A15 2.02840 -0.00001 0.00000 -0.00013 -0.00013 2.02827 A16 1.42391 -0.00001 0.00000 0.00029 0.00029 1.42420 A17 1.44883 -0.00001 0.00000 -0.00025 -0.00025 1.44858 A18 2.15777 0.00002 0.00000 0.00148 0.00148 2.15924 A19 2.02893 0.00000 0.00000 0.00016 0.00016 2.02909 A20 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09392 A21 2.09370 -0.00001 0.00000 -0.00071 -0.00071 2.09300 A22 1.42442 0.00000 0.00000 -0.00023 -0.00023 1.42419 A23 1.44877 0.00000 0.00000 -0.00018 -0.00018 1.44859 A24 2.15988 -0.00001 0.00000 -0.00064 -0.00064 2.15924 A25 2.02918 0.00000 0.00000 -0.00010 -0.00009 2.02909 A26 2.09394 0.00001 0.00000 -0.00002 -0.00002 2.09392 A27 2.09249 -0.00001 0.00000 0.00051 0.00051 2.09300 A28 1.92107 0.00000 0.00000 0.00023 0.00023 1.92130 A29 1.87572 0.00000 0.00000 -0.00024 -0.00024 1.87548 A30 1.98207 0.00001 0.00000 -0.00008 -0.00008 1.98199 A31 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A32 1.91883 0.00000 0.00000 0.00006 0.00006 1.91889 A33 1.90381 -0.00001 0.00000 -0.00004 -0.00004 1.90377 A34 1.98195 -0.00001 0.00000 0.00004 0.00004 1.98199 A35 1.87528 0.00000 0.00000 0.00020 0.00020 1.87548 A36 1.92146 0.00000 0.00000 -0.00015 -0.00015 1.92130 A37 1.90375 0.00000 0.00000 0.00001 0.00001 1.90376 A38 1.91889 0.00001 0.00000 0.00000 0.00000 1.91889 A39 1.85782 0.00000 0.00000 -0.00011 -0.00011 1.85771 A40 2.10710 -0.00001 0.00000 0.00007 0.00007 2.10717 A41 2.06343 0.00001 0.00000 -0.00017 -0.00017 2.06325 A42 2.09999 0.00000 0.00000 0.00013 0.00013 2.10012 A43 2.06309 0.00001 0.00000 0.00017 0.00017 2.06326 A44 2.10725 0.00000 0.00000 -0.00008 -0.00008 2.10717 A45 2.10017 -0.00001 0.00000 -0.00005 -0.00005 2.10012 A46 1.87690 0.00000 0.00000 0.00067 0.00067 1.87756 A47 1.54636 0.00000 0.00000 0.00039 0.00039 1.54675 A48 1.74676 0.00000 0.00000 -0.00099 -0.00099 1.74577 A49 1.87825 -0.00001 0.00000 -0.00069 -0.00069 1.87756 A50 1.54727 0.00000 0.00000 -0.00053 -0.00053 1.54674 A51 1.74462 0.00001 0.00000 0.00116 0.00116 1.74579 A52 1.71144 -0.00001 0.00000 -0.00042 -0.00042 1.71102 A53 1.65451 0.00000 0.00000 0.00068 0.00068 1.65519 A54 1.68751 0.00002 0.00000 0.00119 0.00119 1.68870 A55 1.71061 0.00000 0.00000 0.00042 0.00042 1.71103 A56 1.65618 0.00000 0.00000 -0.00099 -0.00099 1.65519 A57 1.68914 0.00000 0.00000 -0.00045 -0.00045 1.68869 D1 0.00048 0.00000 0.00000 -0.00049 -0.00049 -0.00001 D2 -2.64754 -0.00001 0.00000 -0.00061 -0.00061 -2.64815 D3 2.64871 0.00000 0.00000 -0.00057 -0.00057 2.64814 D4 0.00069 0.00000 0.00000 -0.00070 -0.00070 0.00000 D5 -1.93425 0.00000 0.00000 -0.00108 -0.00108 -1.93533 D6 1.76076 0.00000 0.00000 -0.00090 -0.00090 1.75985 D7 0.00504 0.00000 0.00000 0.00057 0.00057 0.00561 D8 -3.12633 0.00000 0.00000 0.00043 0.00043 -3.12590 D9 2.68688 0.00000 0.00000 0.00035 0.00035 2.68723 D10 -0.44449 0.00000 0.00000 0.00021 0.00021 -0.44428 D11 1.93654 -0.00002 0.00000 -0.00123 -0.00123 1.93532 D12 -1.75884 -0.00001 0.00000 -0.00103 -0.00103 -1.75987 D13 -0.00621 0.00000 0.00000 0.00060 0.00060 -0.00561 D14 3.12551 0.00000 0.00000 0.00039 0.00039 3.12590 D15 -2.68760 -0.00001 0.00000 0.00038 0.00038 -2.68722 D16 0.44412 -0.00001 0.00000 0.00017 0.00017 0.44429 D17 -2.21515 0.00001 0.00000 0.00218 0.00218 -2.21297 D18 2.00956 0.00000 0.00000 0.00202 0.00202 2.01158 D19 -0.11131 0.00001 0.00000 0.00268 0.00268 -0.10863 D20 2.21110 0.00000 0.00000 0.00190 0.00190 2.21301 D21 -2.01345 0.00000 0.00000 0.00190 0.00190 -2.01155 D22 0.10644 -0.00001 0.00000 0.00223 0.00223 0.10867 D23 -0.00893 0.00000 0.00000 -0.00019 -0.00019 -0.00912 D24 3.12458 0.00000 0.00000 -0.00008 -0.00008 3.12450 D25 0.00936 0.00000 0.00000 -0.00024 -0.00024 0.00912 D26 -3.12442 0.00000 0.00000 -0.00008 -0.00008 -3.12449 D27 0.53644 -0.00001 0.00000 0.00294 0.00294 0.53937 D28 2.55258 -0.00001 0.00000 0.00301 0.00301 2.55559 D29 -1.62330 -0.00001 0.00000 0.00274 0.00274 -1.62055 D30 -0.80757 0.00001 0.00000 0.00278 0.00278 -0.80479 D31 1.20857 0.00001 0.00000 0.00285 0.00285 1.21142 D32 -2.96730 0.00000 0.00000 0.00258 0.00258 -2.96472 D33 2.71787 0.00002 0.00000 0.00435 0.00435 2.72222 D34 -1.54917 0.00002 0.00000 0.00442 0.00442 -1.54475 D35 0.55814 0.00001 0.00000 0.00415 0.00415 0.56230 D36 -1.77096 0.00000 0.00000 -0.00143 -0.00144 -1.77240 D37 1.20085 0.00000 0.00000 -0.00129 -0.00130 1.19956 D38 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D39 2.95337 0.00000 0.00000 0.00014 0.00014 2.95351 D40 2.72497 -0.00001 0.00000 -0.00160 -0.00160 2.72337 D41 -0.58639 -0.00001 0.00000 -0.00146 -0.00146 -0.58785 D42 1.61763 0.00001 0.00000 0.00297 0.00297 1.62059 D43 -2.55869 0.00000 0.00000 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D62 0.00539 -0.00001 0.00000 -0.00542 -0.00542 -0.00003 D63 2.09636 -0.00001 0.00000 -0.00535 -0.00535 2.09102 D64 0.00561 0.00000 0.00000 -0.00564 -0.00564 -0.00003 D65 -2.02542 -0.00001 0.00000 -0.00551 -0.00551 -2.03093 D66 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D67 -2.97235 0.00000 0.00000 -0.00032 -0.00032 -2.97267 D68 2.97260 0.00001 0.00000 0.00006 0.00006 2.97267 D69 0.00018 0.00001 0.00000 -0.00019 -0.00019 0.00000 D70 1.77396 -0.00001 0.00000 -0.00165 -0.00165 1.77231 D71 -1.86099 -0.00001 0.00000 -0.00174 -0.00174 -1.86273 D72 -1.77091 0.00000 0.00000 -0.00143 -0.00143 -1.77234 D73 1.86426 -0.00001 0.00000 -0.00155 -0.00155 1.86271 D74 0.00257 -0.00001 0.00000 -0.00259 -0.00259 -0.00002 D75 -1.94953 0.00000 0.00000 0.00025 0.00025 -1.94927 D76 1.20229 0.00000 0.00000 0.00011 0.00011 1.20240 D77 -3.12943 0.00001 0.00000 0.00219 0.00219 -3.12725 D78 1.10481 0.00001 0.00000 0.00196 0.00196 1.10676 D79 -1.00633 0.00001 0.00000 0.00235 0.00235 -1.00398 D80 0.92524 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D99 -1.19695 -0.00001 0.00000 0.00249 0.00249 -1.19446 D100 -1.82190 0.00000 0.00000 -0.00024 -0.00024 -1.82214 D101 1.14992 0.00000 0.00000 -0.00010 -0.00010 1.14982 D102 1.19180 0.00001 0.00000 0.00269 0.00269 1.19449 D103 -2.98452 0.00000 0.00000 0.00287 0.00287 -2.98165 D104 -0.96821 0.00000 0.00000 0.00277 0.00277 -0.96544 D105 -1.15017 0.00000 0.00000 0.00034 0.00034 -1.14983 D106 1.82154 0.00001 0.00000 0.00060 0.00060 1.82213 Item Value Threshold Converged? 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,0.00000273,-0.00000320|||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 19:17:46 2011.