Entering Link 1 = C:\G09W\l1.exe PID= 3580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\To Study the regioselectivit .chk ------------------------------------------------------------- # opt=(ts,modredundant,noeigen) b3lyp/3-21g geom=connectivity ------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.81854 0.70695 1.42969 C -1.24105 1.36076 0.29499 C -1.2585 -1.35524 0.32381 C -0.82369 -0.68436 1.44212 H -0.28227 1.24209 2.18838 H -0.28904 -1.2096 2.2088 H -1.1008 -2.41534 0.25559 H -1.08209 2.41997 0.21444 C -2.38487 -0.77934 -0.51476 H -2.35519 -1.18014 -1.51887 H -3.31449 -1.11795 -0.06931 C -2.37468 0.7807 -0.53226 H -2.33824 1.15804 -1.54536 H -3.30022 1.14132 -0.09607 C 1.45273 -1.15264 -0.22511 O 2.00445 -0.00782 0.3505 C 1.46109 1.14214 -0.21793 C 0.342 0.68869 -1.07698 C 0.34119 -0.68664 -1.08333 H -0.04255 1.32719 -1.8386 H -0.05731 -1.3203 -1.84131 O 1.86511 -2.2467 0.00657 O 1.87894 2.23309 0.01803 The following ModRedundant input section has been read: B 3 19 D B 2 18 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 estimate D2E/DX2 ! ! R2 R(1,4) 1.3914 estimate D2E/DX2 ! ! R3 R(1,5) 1.0722 estimate D2E/DX2 ! ! R4 R(1,17) 2.8462 estimate D2E/DX2 ! ! R5 R(1,18) 2.7624 estimate D2E/DX2 ! ! R6 R(2,8) 1.0741 estimate D2E/DX2 ! ! R7 R(2,12) 1.5185 estimate D2E/DX2 ! ! R8 R(2,17) 2.7591 estimate D2E/DX2 ! ! R9 R(2,18) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,20) 2.4474 estimate D2E/DX2 ! ! R11 R(3,4) 1.3747 estimate D2E/DX2 ! ! R12 R(3,7) 1.0739 estimate D2E/DX2 ! ! R13 R(3,9) 1.5178 estimate D2E/DX2 ! ! R14 R(3,15) 2.7736 estimate D2E/DX2 ! ! R15 R(3,19) 2.233 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,21) 2.4762 estimate D2E/DX2 ! ! R17 R(4,6) 1.0722 estimate D2E/DX2 ! ! R18 R(4,19) 2.7812 estimate D2E/DX2 ! ! R19 R(7,19) 2.6192 estimate D2E/DX2 ! ! R20 R(8,18) 2.5871 estimate D2E/DX2 ! ! R21 R(9,10) 1.0816 estimate D2E/DX2 ! ! R22 R(9,11) 1.085 estimate D2E/DX2 ! ! R23 R(9,12) 1.5602 estimate D2E/DX2 ! ! R24 R(9,19) 2.7863 estimate D2E/DX2 ! ! R25 R(9,21) 2.7331 estimate D2E/DX2 ! ! R26 R(10,19) 2.7756 estimate D2E/DX2 ! ! R27 R(12,13) 1.0817 estimate D2E/DX2 ! ! R28 R(12,14) 1.0849 estimate D2E/DX2 ! ! R29 R(12,18) 2.7723 estimate D2E/DX2 ! ! R30 R(12,20) 2.7284 estimate D2E/DX2 ! ! R31 R(13,18) 2.761 estimate D2E/DX2 ! ! R32 R(15,16) 1.3951 estimate D2E/DX2 ! ! R33 R(15,19) 1.4796 estimate D2E/DX2 ! ! R34 R(15,22) 1.1919 estimate D2E/DX2 ! ! R35 R(16,17) 1.3931 estimate D2E/DX2 ! ! R36 R(17,18) 1.4819 estimate D2E/DX2 ! ! R37 R(17,23) 1.1918 estimate D2E/DX2 ! ! R38 R(18,19) 1.3753 estimate D2E/DX2 ! ! R39 R(18,20) 1.0657 estimate D2E/DX2 ! ! R40 R(19,21) 1.0653 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.7726 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9952 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.6453 estimate D2E/DX2 ! ! A4 A(4,1,17) 99.2668 estimate D2E/DX2 ! ! A5 A(4,1,18) 90.1748 estimate D2E/DX2 ! ! A6 A(5,1,17) 86.1416 estimate D2E/DX2 ! ! A7 A(5,1,18) 115.8033 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.009 estimate D2E/DX2 ! ! A9 A(1,2,12) 119.7979 estimate D2E/DX2 ! ! A10 A(1,2,20) 124.1942 estimate D2E/DX2 ! ! A11 A(8,2,12) 116.5078 estimate D2E/DX2 ! ! A12 A(8,2,17) 85.3688 estimate D2E/DX2 ! ! A13 A(8,2,20) 82.8584 estimate D2E/DX2 ! ! A14 A(12,2,17) 126.8409 estimate D2E/DX2 ! ! A15 A(17,2,20) 50.0027 estimate D2E/DX2 ! ! A16 A(4,3,7) 119.1416 estimate D2E/DX2 ! ! A17 A(4,3,9) 119.9351 estimate D2E/DX2 ! ! A18 A(4,3,15) 79.4072 estimate D2E/DX2 ! ! A19 A(4,3,21) 123.434 estimate D2E/DX2 ! ! A20 A(7,3,9) 116.6434 estimate D2E/DX2 ! ! A21 A(7,3,15) 85.1812 estimate D2E/DX2 ! ! A22 A(7,3,21) 83.5207 estimate D2E/DX2 ! ! A23 A(9,3,15) 126.0415 estimate D2E/DX2 ! ! A24 A(15,3,21) 49.5912 estimate D2E/DX2 ! ! A25 A(1,4,3) 118.8104 estimate D2E/DX2 ! ! A26 A(1,4,6) 119.6304 estimate D2E/DX2 ! ! A27 A(1,4,19) 89.4935 estimate D2E/DX2 ! ! A28 A(3,4,6) 120.0244 estimate D2E/DX2 ! ! A29 A(6,4,19) 116.1084 estimate D2E/DX2 ! ! A30 A(3,9,10) 110.6077 estimate D2E/DX2 ! ! A31 A(3,9,11) 106.8936 estimate D2E/DX2 ! ! A32 A(3,9,12) 112.381 estimate D2E/DX2 ! ! A33 A(10,9,11) 106.7986 estimate D2E/DX2 ! ! A34 A(10,9,12) 111.0973 estimate D2E/DX2 ! ! A35 A(10,9,21) 56.8161 estimate D2E/DX2 ! ! A36 A(11,9,12) 108.7991 estimate D2E/DX2 ! ! A37 A(11,9,19) 158.8153 estimate D2E/DX2 ! ! A38 A(11,9,21) 150.1271 estimate D2E/DX2 ! ! A39 A(12,9,19) 87.5961 estimate D2E/DX2 ! ! A40 A(12,9,21) 100.7726 estimate D2E/DX2 ! ! A41 A(2,12,9) 112.3781 estimate D2E/DX2 ! ! A42 A(2,12,13) 110.598 estimate D2E/DX2 ! ! A43 A(2,12,14) 106.9114 estimate D2E/DX2 ! ! A44 A(9,12,13) 111.0717 estimate D2E/DX2 ! ! A45 A(9,12,14) 108.8024 estimate D2E/DX2 ! ! A46 A(9,12,18) 88.5912 estimate D2E/DX2 ! ! A47 A(9,12,20) 102.1944 estimate D2E/DX2 ! ! A48 A(13,12,14) 106.819 estimate D2E/DX2 ! ! A49 A(13,12,20) 56.8313 estimate D2E/DX2 ! ! A50 A(14,12,18) 157.8291 estimate D2E/DX2 ! ! A51 A(14,12,20) 148.778 estimate D2E/DX2 ! ! A52 A(3,15,16) 111.3988 estimate D2E/DX2 ! ! A53 A(3,15,22) 103.455 estimate D2E/DX2 ! ! A54 A(16,15,19) 106.1387 estimate D2E/DX2 ! ! A55 A(16,15,22) 122.4245 estimate D2E/DX2 ! ! A56 A(19,15,22) 131.4335 estimate D2E/DX2 ! ! A57 A(15,16,17) 110.7794 estimate D2E/DX2 ! ! A58 A(1,17,16) 87.1327 estimate D2E/DX2 ! ! A59 A(1,17,23) 107.828 estimate D2E/DX2 ! ! A60 A(2,17,16) 111.8107 estimate D2E/DX2 ! ! A61 A(2,17,23) 103.5343 estimate D2E/DX2 ! ! A62 A(16,17,18) 106.1705 estimate D2E/DX2 ! ! A63 A(16,17,23) 122.5523 estimate D2E/DX2 ! ! A64 A(18,17,23) 131.2719 estimate D2E/DX2 ! ! A65 A(1,18,8) 46.4762 estimate D2E/DX2 ! ! A66 A(1,18,12) 53.8271 estimate D2E/DX2 ! ! A67 A(1,18,13) 75.2252 estimate D2E/DX2 ! ! A68 A(1,18,19) 90.6046 estimate D2E/DX2 ! ! A69 A(1,18,20) 119.5366 estimate D2E/DX2 ! ! A70 A(2,18,13) 49.8606 estimate D2E/DX2 ! ! A71 A(2,18,19) 107.9348 estimate D2E/DX2 ! ! A72 A(8,18,12) 48.7222 estimate D2E/DX2 ! ! A73 A(8,18,13) 55.7068 estimate D2E/DX2 ! ! A74 A(8,18,17) 85.5006 estimate D2E/DX2 ! ! A75 A(8,18,19) 132.1572 estimate D2E/DX2 ! ! A76 A(8,18,20) 75.9464 estimate D2E/DX2 ! ! A77 A(12,18,17) 128.0229 estimate D2E/DX2 ! ! A78 A(12,18,19) 91.9207 estimate D2E/DX2 ! ! A79 A(13,18,17) 141.2064 estimate D2E/DX2 ! ! A80 A(13,18,19) 99.7083 estimate D2E/DX2 ! ! A81 A(13,18,20) 55.0129 estimate D2E/DX2 ! ! A82 A(17,18,19) 108.0061 estimate D2E/DX2 ! ! A83 A(17,18,20) 120.2315 estimate D2E/DX2 ! ! A84 A(19,18,20) 126.5577 estimate D2E/DX2 ! ! A85 A(3,19,10) 49.4346 estimate D2E/DX2 ! ! A86 A(3,19,18) 107.2736 estimate D2E/DX2 ! ! A87 A(4,19,7) 46.0337 estimate D2E/DX2 ! ! A88 A(4,19,9) 53.4823 estimate D2E/DX2 ! ! A89 A(4,19,10) 74.6769 estimate D2E/DX2 ! ! A90 A(4,19,15) 77.7726 estimate D2E/DX2 ! ! A91 A(4,19,18) 89.7269 estimate D2E/DX2 ! ! A92 A(4,19,21) 119.3342 estimate D2E/DX2 ! ! A93 A(7,19,9) 48.3245 estimate D2E/DX2 ! ! A94 A(7,19,10) 55.1127 estimate D2E/DX2 ! ! A95 A(7,19,15) 84.7908 estimate D2E/DX2 ! ! A96 A(7,19,18) 131.1443 estimate D2E/DX2 ! ! A97 A(7,19,21) 76.4196 estimate D2E/DX2 ! ! A98 A(9,19,15) 127.3127 estimate D2E/DX2 ! ! A99 A(9,19,18) 91.8857 estimate D2E/DX2 ! ! A100 A(10,19,15) 139.892 estimate D2E/DX2 ! ! A101 A(10,19,18) 100.3173 estimate D2E/DX2 ! ! A102 A(10,19,21) 54.4921 estimate D2E/DX2 ! ! A103 A(15,19,18) 108.1693 estimate D2E/DX2 ! ! A104 A(15,19,21) 120.4231 estimate D2E/DX2 ! ! A105 A(18,19,21) 126.7501 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -169.5649 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 35.5244 estimate D2E/DX2 ! ! D3 D(4,1,2,20) -67.7413 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -3.9736 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -158.8843 estimate D2E/DX2 ! ! D6 D(5,1,2,20) 97.85 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.4055 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 165.4745 estimate D2E/DX2 ! ! D9 D(2,1,4,19) 45.3907 estimate D2E/DX2 ! ! D10 D(5,1,4,3) -166.0482 estimate D2E/DX2 ! ! D11 D(5,1,4,6) -0.1682 estimate D2E/DX2 ! ! D12 D(5,1,4,19) -120.2521 estimate D2E/DX2 ! ! D13 D(17,1,4,3) -75.2225 estimate D2E/DX2 ! ! D14 D(17,1,4,6) 90.6575 estimate D2E/DX2 ! ! D15 D(17,1,4,19) -29.4263 estimate D2E/DX2 ! ! D16 D(18,1,4,3) -45.8774 estimate D2E/DX2 ! ! D17 D(18,1,4,6) 120.0026 estimate D2E/DX2 ! ! D18 D(18,1,4,19) -0.0812 estimate D2E/DX2 ! ! D19 D(4,1,17,16) -33.7526 estimate D2E/DX2 ! ! D20 D(4,1,17,23) -157.1067 estimate D2E/DX2 ! ! D21 D(5,1,17,16) 85.6738 estimate D2E/DX2 ! ! D22 D(5,1,17,23) -37.6803 estimate D2E/DX2 ! ! D23 D(4,1,18,8) 156.4646 estimate D2E/DX2 ! ! D24 D(4,1,18,12) 92.1016 estimate D2E/DX2 ! ! D25 D(4,1,18,13) 100.0466 estimate D2E/DX2 ! ! D26 D(4,1,18,19) 0.1643 estimate D2E/DX2 ! ! D27 D(4,1,18,20) 133.8434 estimate D2E/DX2 ! ! D28 D(5,1,18,8) -80.1075 estimate D2E/DX2 ! ! D29 D(5,1,18,12) -144.4705 estimate D2E/DX2 ! ! D30 D(5,1,18,13) -136.5256 estimate D2E/DX2 ! ! D31 D(5,1,18,19) 123.5921 estimate D2E/DX2 ! ! D32 D(5,1,18,20) -102.7287 estimate D2E/DX2 ! ! D33 D(1,2,12,9) -33.1892 estimate D2E/DX2 ! ! D34 D(1,2,12,13) -157.9472 estimate D2E/DX2 ! ! D35 D(1,2,12,14) 86.1178 estimate D2E/DX2 ! ! D36 D(8,2,12,9) 171.2922 estimate D2E/DX2 ! ! D37 D(8,2,12,13) 46.5342 estimate D2E/DX2 ! ! D38 D(8,2,12,14) -69.4008 estimate D2E/DX2 ! ! D39 D(17,2,12,9) 66.167 estimate D2E/DX2 ! ! D40 D(17,2,12,13) -58.591 estimate D2E/DX2 ! ! D41 D(17,2,12,14) -174.526 estimate D2E/DX2 ! ! D42 D(8,2,17,16) 151.9777 estimate D2E/DX2 ! ! D43 D(8,2,17,23) 18.1542 estimate D2E/DX2 ! ! D44 D(12,2,17,16) -88.1001 estimate D2E/DX2 ! ! D45 D(12,2,17,23) 138.0764 estimate D2E/DX2 ! ! D46 D(20,2,17,16) -123.465 estimate D2E/DX2 ! ! D47 D(20,2,17,23) 102.7115 estimate D2E/DX2 ! ! D48 D(7,3,4,1) 169.0152 estimate D2E/DX2 ! ! D49 D(7,3,4,6) 3.1921 estimate D2E/DX2 ! ! D50 D(9,3,4,1) -34.988 estimate D2E/DX2 ! ! D51 D(9,3,4,6) 159.1889 estimate D2E/DX2 ! ! D52 D(15,3,4,1) 90.6759 estimate D2E/DX2 ! ! D53 D(15,3,4,6) -75.1472 estimate D2E/DX2 ! ! D54 D(21,3,4,1) 66.6999 estimate D2E/DX2 ! ! D55 D(21,3,4,6) -99.1231 estimate D2E/DX2 ! ! D56 D(4,3,9,10) 157.9456 estimate D2E/DX2 ! ! D57 D(4,3,9,11) -86.1487 estimate D2E/DX2 ! ! D58 D(4,3,9,12) 33.1445 estimate D2E/DX2 ! ! D59 D(7,3,9,10) -45.4767 estimate D2E/DX2 ! ! D60 D(7,3,9,11) 70.429 estimate D2E/DX2 ! ! D61 D(7,3,9,12) -170.2778 estimate D2E/DX2 ! ! D62 D(15,3,9,10) 58.932 estimate D2E/DX2 ! ! D63 D(15,3,9,11) 174.8377 estimate D2E/DX2 ! ! D64 D(15,3,9,12) -65.8691 estimate D2E/DX2 ! ! D65 D(4,3,15,16) -29.8059 estimate D2E/DX2 ! ! D66 D(4,3,15,22) 103.5001 estimate D2E/DX2 ! ! D67 D(7,3,15,16) -150.6654 estimate D2E/DX2 ! ! D68 D(7,3,15,22) -17.3594 estimate D2E/DX2 ! ! D69 D(9,3,15,16) 89.6507 estimate D2E/DX2 ! ! D70 D(9,3,15,22) -137.0433 estimate D2E/DX2 ! ! D71 D(21,3,15,16) 123.7481 estimate D2E/DX2 ! ! D72 D(21,3,15,22) -102.9459 estimate D2E/DX2 ! ! D73 D(1,4,19,7) -156.5819 estimate D2E/DX2 ! ! D74 D(1,4,19,9) -92.3859 estimate D2E/DX2 ! ! D75 D(1,4,19,10) -100.6151 estimate D2E/DX2 ! ! D76 D(1,4,19,15) 108.8321 estimate D2E/DX2 ! ! D77 D(1,4,19,18) 0.1632 estimate D2E/DX2 ! ! D78 D(1,4,19,21) -132.9671 estimate D2E/DX2 ! ! D79 D(6,4,19,7) 80.3065 estimate D2E/DX2 ! ! D80 D(6,4,19,9) 144.5025 estimate D2E/DX2 ! ! D81 D(6,4,19,10) 136.2732 estimate D2E/DX2 ! ! D82 D(6,4,19,15) -14.2795 estimate D2E/DX2 ! ! D83 D(6,4,19,18) -122.9485 estimate D2E/DX2 ! ! D84 D(6,4,19,21) 103.9213 estimate D2E/DX2 ! ! D85 D(3,9,12,2) -0.0607 estimate D2E/DX2 ! ! D86 D(3,9,12,13) 124.4362 estimate D2E/DX2 ! ! D87 D(3,9,12,14) -118.2573 estimate D2E/DX2 ! ! D88 D(3,9,12,18) 47.7176 estimate D2E/DX2 ! ! D89 D(3,9,12,20) 65.5394 estimate D2E/DX2 ! ! D90 D(10,9,12,2) -124.5921 estimate D2E/DX2 ! ! D91 D(10,9,12,13) -0.0952 estimate D2E/DX2 ! ! D92 D(10,9,12,14) 117.2113 estimate D2E/DX2 ! ! D93 D(10,9,12,18) -76.8138 estimate D2E/DX2 ! ! D94 D(10,9,12,20) -58.992 estimate D2E/DX2 ! ! D95 D(11,9,12,2) 118.1134 estimate D2E/DX2 ! ! D96 D(11,9,12,13) -117.3897 estimate D2E/DX2 ! ! D97 D(11,9,12,14) -0.0832 estimate D2E/DX2 ! ! D98 D(11,9,12,18) 165.8916 estimate D2E/DX2 ! ! D99 D(11,9,12,20) -176.2865 estimate D2E/DX2 ! ! D100 D(19,9,12,2) -48.1846 estimate D2E/DX2 ! ! D101 D(19,9,12,13) 76.3123 estimate D2E/DX2 ! ! D102 D(19,9,12,14) -166.3812 estimate D2E/DX2 ! ! D103 D(19,9,12,18) -0.4063 estimate D2E/DX2 ! ! D104 D(19,9,12,20) 17.4155 estimate D2E/DX2 ! ! D105 D(21,9,12,2) -66.1775 estimate D2E/DX2 ! ! D106 D(21,9,12,13) 58.3195 estimate D2E/DX2 ! ! D107 D(21,9,12,14) 175.6259 estimate D2E/DX2 ! ! D108 D(21,9,12,18) -18.3992 estimate D2E/DX2 ! ! D109 D(21,9,12,20) -0.5773 estimate D2E/DX2 ! ! D110 D(11,9,19,4) -52.5646 estimate D2E/DX2 ! ! D111 D(11,9,19,7) 7.6089 estimate D2E/DX2 ! ! D112 D(11,9,19,15) -26.1589 estimate D2E/DX2 ! ! D113 D(11,9,19,18) -140.8276 estimate D2E/DX2 ! ! D114 D(12,9,19,4) 89.0823 estimate D2E/DX2 ! ! D115 D(12,9,19,7) 149.2558 estimate D2E/DX2 ! ! D116 D(12,9,19,15) 115.488 estimate D2E/DX2 ! ! D117 D(12,9,19,18) 0.8193 estimate D2E/DX2 ! ! D118 D(19,9,21,3) 55.1178 estimate D2E/DX2 ! ! D119 D(9,12,18,1) -88.5215 estimate D2E/DX2 ! ! D120 D(9,12,18,8) -148.962 estimate D2E/DX2 ! ! D121 D(9,12,18,17) -113.9385 estimate D2E/DX2 ! ! D122 D(9,12,18,19) 0.823 estimate D2E/DX2 ! ! D123 D(14,12,18,1) 54.0385 estimate D2E/DX2 ! ! D124 D(14,12,18,8) -6.402 estimate D2E/DX2 ! ! D125 D(14,12,18,17) 28.6215 estimate D2E/DX2 ! ! D126 D(14,12,18,19) 143.383 estimate D2E/DX2 ! ! D127 D(18,12,20,2) -55.4275 estimate D2E/DX2 ! ! D128 D(3,15,16,17) -64.8718 estimate D2E/DX2 ! ! D129 D(19,15,16,17) -8.4858 estimate D2E/DX2 ! ! D130 D(22,15,16,17) 172.1041 estimate D2E/DX2 ! ! D131 D(16,15,19,4) -80.7556 estimate D2E/DX2 ! ! D132 D(16,15,19,7) -126.8448 estimate D2E/DX2 ! ! D133 D(16,15,19,9) -102.2069 estimate D2E/DX2 ! ! D134 D(16,15,19,10) -128.1464 estimate D2E/DX2 ! ! D135 D(16,15,19,18) 4.871 estimate D2E/DX2 ! ! D136 D(16,15,19,21) 162.2401 estimate D2E/DX2 ! ! D137 D(22,15,19,4) 98.5803 estimate D2E/DX2 ! ! D138 D(22,15,19,7) 52.4911 estimate D2E/DX2 ! ! D139 D(22,15,19,9) 77.129 estimate D2E/DX2 ! ! D140 D(22,15,19,10) 51.1896 estimate D2E/DX2 ! ! D141 D(22,15,19,18) -175.793 estimate D2E/DX2 ! ! D142 D(22,15,19,21) -18.4239 estimate D2E/DX2 ! ! D143 D(15,16,17,1) 78.5334 estimate D2E/DX2 ! ! D144 D(15,16,17,2) 64.2285 estimate D2E/DX2 ! ! D145 D(15,16,17,18) 8.6552 estimate D2E/DX2 ! ! D146 D(15,16,17,23) -172.0943 estimate D2E/DX2 ! ! D147 D(16,17,18,8) 127.6804 estimate D2E/DX2 ! ! D148 D(16,17,18,12) 102.0451 estimate D2E/DX2 ! ! D149 D(16,17,18,13) 128.0766 estimate D2E/DX2 ! ! D150 D(16,17,18,19) -5.346 estimate D2E/DX2 ! ! D151 D(16,17,18,20) -161.4538 estimate D2E/DX2 ! ! D152 D(23,17,18,8) -51.4791 estimate D2E/DX2 ! ! D153 D(23,17,18,12) -77.1143 estimate D2E/DX2 ! ! D154 D(23,17,18,13) -51.0828 estimate D2E/DX2 ! ! D155 D(23,17,18,19) 175.4945 estimate D2E/DX2 ! ! D156 D(23,17,18,20) 19.3868 estimate D2E/DX2 ! ! D157 D(1,18,19,3) 23.7505 estimate D2E/DX2 ! ! D158 D(1,18,19,4) -0.0822 estimate D2E/DX2 ! ! D159 D(1,18,19,7) 22.0881 estimate D2E/DX2 ! ! D160 D(1,18,19,9) 53.3654 estimate D2E/DX2 ! ! D161 D(1,18,19,10) 74.2848 estimate D2E/DX2 ! ! D162 D(1,18,19,15) -77.1102 estimate D2E/DX2 ! ! D163 D(1,18,19,21) 127.3534 estimate D2E/DX2 ! ! D164 D(2,18,19,3) -0.5625 estimate D2E/DX2 ! ! D165 D(2,18,19,4) -24.3952 estimate D2E/DX2 ! ! D166 D(2,18,19,7) -2.2249 estimate D2E/DX2 ! ! D167 D(2,18,19,9) 29.0524 estimate D2E/DX2 ! ! D168 D(2,18,19,10) 49.9718 estimate D2E/DX2 ! ! D169 D(2,18,19,15) -101.4232 estimate D2E/DX2 ! ! D170 D(2,18,19,21) 103.0404 estimate D2E/DX2 ! ! D171 D(8,18,19,3) 0.6 estimate D2E/DX2 ! ! D172 D(8,18,19,4) -23.2327 estimate D2E/DX2 ! ! D173 D(8,18,19,7) -1.0624 estimate D2E/DX2 ! ! D174 D(8,18,19,9) 30.2149 estimate D2E/DX2 ! ! D175 D(8,18,19,10) 51.1342 estimate D2E/DX2 ! ! D176 D(8,18,19,15) -100.2608 estimate D2E/DX2 ! ! D177 D(8,18,19,21) 104.2028 estimate D2E/DX2 ! ! D178 D(12,18,19,3) -30.0759 estimate D2E/DX2 ! ! D179 D(12,18,19,4) -53.9085 estimate D2E/DX2 ! ! D180 D(12,18,19,7) -31.7382 estimate D2E/DX2 ! ! D181 D(12,18,19,9) -0.4609 estimate D2E/DX2 ! ! D182 D(12,18,19,10) 20.4584 estimate D2E/DX2 ! ! D183 D(12,18,19,15) -130.9366 estimate D2E/DX2 ! ! D184 D(12,18,19,21) 73.527 estimate D2E/DX2 ! ! D185 D(13,18,19,3) -51.3612 estimate D2E/DX2 ! ! D186 D(13,18,19,4) -75.1939 estimate D2E/DX2 ! ! D187 D(13,18,19,7) -53.0236 estimate D2E/DX2 ! ! D188 D(13,18,19,9) -21.7463 estimate D2E/DX2 ! ! D189 D(13,18,19,10) -0.827 estimate D2E/DX2 ! ! D190 D(13,18,19,15) -152.222 estimate D2E/DX2 ! ! D191 D(13,18,19,21) 52.2416 estimate D2E/DX2 ! ! D192 D(17,18,19,3) 101.145 estimate D2E/DX2 ! ! D193 D(17,18,19,4) 77.3123 estimate D2E/DX2 ! ! D194 D(17,18,19,7) 99.4826 estimate D2E/DX2 ! ! D195 D(17,18,19,9) 130.7599 estimate D2E/DX2 ! ! D196 D(17,18,19,10) 151.6793 estimate D2E/DX2 ! ! D197 D(17,18,19,15) 0.2843 estimate D2E/DX2 ! ! D198 D(17,18,19,21) -155.2521 estimate D2E/DX2 ! ! D199 D(20,18,19,3) -104.6814 estimate D2E/DX2 ! ! D200 D(20,18,19,4) -128.514 estimate D2E/DX2 ! ! D201 D(20,18,19,7) -106.3437 estimate D2E/DX2 ! ! D202 D(20,18,19,9) -75.0664 estimate D2E/DX2 ! ! D203 D(20,18,19,10) -54.1471 estimate D2E/DX2 ! ! D204 D(20,18,19,15) 154.4579 estimate D2E/DX2 ! ! D205 D(20,18,19,21) -1.0785 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 -0.818538 0.706946 1.429693 2 6 0 -1.241046 1.360755 0.294986 3 6 0 -1.258495 -1.355238 0.323808 4 6 0 -0.823692 -0.684356 1.442116 5 1 0 -0.282274 1.242089 2.188380 6 1 0 -0.289043 -1.209597 2.208804 7 1 0 -1.100796 -2.415342 0.255591 8 1 0 -1.082089 2.419967 0.214437 9 6 0 -2.384866 -0.779337 -0.514758 10 1 0 -2.355186 -1.180136 -1.518874 11 1 0 -3.314490 -1.117953 -0.069307 12 6 0 -2.374681 0.780700 -0.532255 13 1 0 -2.338235 1.158044 -1.545355 14 1 0 -3.300219 1.141320 -0.096071 15 6 0 1.452725 -1.152639 -0.225109 16 8 0 2.004452 -0.007821 0.350500 17 6 0 1.461089 1.142139 -0.217927 18 6 0 0.342004 0.688692 -1.076979 19 6 0 0.341191 -0.686636 -1.083332 20 1 0 -0.042552 1.327185 -1.838604 21 1 0 -0.057309 -1.320304 -1.841309 22 8 0 1.865114 -2.246702 0.006573 23 8 0 1.878939 2.233094 0.018034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376059 0.000000 3 C 2.380997 2.716202 0.000000 4 C 1.391367 2.381716 1.374681 0.000000 5 H 1.072177 2.125621 3.343014 2.135705 0.000000 6 H 2.135536 3.343010 2.124678 1.072165 2.451780 7 H 3.347666 3.778906 1.073938 2.116823 4.216925 8 H 2.116778 1.074098 3.780906 3.348251 2.433835 9 C 2.905737 2.558125 1.517750 2.505123 3.976683 10 H 3.823142 3.314743 2.151481 3.370272 4.889567 11 H 3.436136 3.252057 2.106646 2.945587 4.456600 12 C 2.505247 1.518526 2.557527 2.906905 3.463077 13 H 3.371035 2.152155 3.313034 3.822730 4.263193 14 H 2.945399 2.107432 3.252343 3.439811 3.786405 15 C 3.369727 3.720759 2.773638 2.860245 3.817050 16 O 3.105611 3.522689 3.530307 3.106078 3.188917 17 C 2.846181 2.759059 3.731823 3.363339 2.973149 18 C 2.762353 2.200001 2.949822 3.096764 3.370243 19 C 3.098764 2.931731 2.232950 2.781159 3.848739 20 H 3.415936 2.447391 3.653756 3.926780 4.035010 21 H 3.922839 3.626716 2.476247 3.431130 4.780676 22 O 4.236897 4.769188 3.263783 3.425111 4.641467 23 O 3.405626 3.251459 4.776308 4.224185 3.219213 6 7 8 9 10 6 H 0.000000 7 H 2.434708 0.000000 8 H 4.216652 4.835520 0.000000 9 C 3.463436 2.217834 3.530510 0.000000 10 H 4.262088 2.499591 4.193553 1.081559 0.000000 11 H 3.788340 2.586352 4.192971 1.085029 1.739361 12 C 3.978011 3.529613 2.217102 1.560168 2.195148 13 H 4.888622 4.188526 2.503442 2.194937 2.338391 14 H 4.461663 4.196543 2.579041 2.168431 2.882120 15 C 2.993482 2.888938 4.402499 3.866569 4.021787 16 O 3.187111 3.930360 3.929301 4.539826 4.886238 17 C 3.805607 4.409438 2.878808 4.309472 4.652889 18 C 3.846829 3.673206 2.587104 3.147542 3.310985 19 C 3.392469 2.619249 3.655258 2.786262 2.775552 20 H 4.783046 4.417244 2.547506 3.417080 3.425954 21 H 4.058247 2.585530 4.389293 2.733113 2.324618 22 O 3.250508 2.981119 5.523315 4.526287 4.612535 23 O 4.620794 5.526591 2.973413 5.247727 5.651552 11 12 13 14 15 11 H 0.000000 12 C 2.168512 0.000000 13 H 2.883046 1.081706 0.000000 14 H 2.259477 1.084861 1.739574 0.000000 15 C 4.769886 4.298974 4.631812 5.279145 0.000000 16 O 5.449750 4.536279 4.879799 5.446052 1.395112 17 C 5.285476 3.865562 4.024572 4.762867 2.294804 18 C 4.201109 2.772286 2.761041 3.799058 2.312982 19 C 3.818152 3.135717 3.285671 4.192371 1.479599 20 H 4.451369 2.728373 2.320509 3.699103 3.314928 21 H 3.713511 3.390878 3.381186 4.429663 2.218201 22 O 5.301710 5.237496 5.627514 6.178179 1.191938 23 O 6.181331 4.528305 4.624335 5.294211 3.421106 16 17 18 19 20 16 O 0.000000 17 C 1.393112 0.000000 18 C 2.299252 1.481869 0.000000 19 C 2.298500 2.312470 1.375343 0.000000 20 H 3.280951 2.218507 1.065659 2.184758 0.000000 21 H 3.282910 3.317307 2.186256 1.065301 2.647532 22 O 2.269425 3.420216 3.480012 2.438040 4.451577 23 O 2.268918 1.191830 2.438524 3.478865 2.821330 21 22 23 21 H 0.000000 22 O 2.822869 0.000000 23 O 4.453409 4.479832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.818538 -0.706946 1.429693 2 6 0 1.241046 -1.360755 0.294986 3 6 0 1.258495 1.355238 0.323808 4 6 0 0.823692 0.684356 1.442116 5 1 0 0.282274 -1.242089 2.188380 6 1 0 0.289043 1.209597 2.208804 7 1 0 1.100796 2.415342 0.255591 8 1 0 1.082089 -2.419967 0.214437 9 6 0 2.384866 0.779337 -0.514758 10 1 0 2.355186 1.180136 -1.518874 11 1 0 3.314490 1.117953 -0.069307 12 6 0 2.374681 -0.780700 -0.532255 13 1 0 2.338235 -1.158044 -1.545355 14 1 0 3.300219 -1.141320 -0.096071 15 6 0 -1.452725 1.152639 -0.225109 16 8 0 -2.004452 0.007821 0.350500 17 6 0 -1.461089 -1.142139 -0.217927 18 6 0 -0.342004 -0.688692 -1.076979 19 6 0 -0.341191 0.686636 -1.083332 20 1 0 0.042552 -1.327185 -1.838604 21 1 0 0.057309 1.320304 -1.841309 22 8 0 -1.865114 2.246702 0.006573 23 8 0 -1.878939 -2.233094 0.018034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374567 0.8940927 0.6720169 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5772060831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316588209 A.U. after 16 cycles Convg = 0.4271D-08 -V/T = 2.0070 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.09114 -19.03819 -19.03746 -10.26305 -10.26191 Alpha occ. eigenvalues -- -10.16507 -10.16419 -10.15918 -10.15760 -10.14842 Alpha occ. eigenvalues -- -10.14759 -10.14062 -10.13934 -1.13899 -1.08392 Alpha occ. eigenvalues -- -1.04266 -0.88290 -0.82440 -0.77776 -0.77733 Alpha occ. eigenvalues -- -0.69124 -0.64782 -0.62883 -0.62374 -0.57848 Alpha occ. eigenvalues -- -0.54463 -0.50420 -0.50301 -0.49345 -0.47349 Alpha occ. eigenvalues -- -0.46029 -0.45375 -0.44105 -0.43355 -0.42290 Alpha occ. eigenvalues -- -0.42180 -0.40727 -0.38369 -0.37584 -0.36584 Alpha occ. eigenvalues -- -0.35922 -0.34572 -0.30730 -0.29217 -0.26700 Alpha occ. eigenvalues -- -0.26579 -0.24183 Alpha virt. eigenvalues -- -0.05701 -0.04162 0.02467 0.06467 0.07982 Alpha virt. eigenvalues -- 0.11882 0.12545 0.12827 0.14090 0.16143 Alpha virt. eigenvalues -- 0.16746 0.17086 0.18162 0.20229 0.20678 Alpha virt. eigenvalues -- 0.22007 0.23804 0.24393 0.24588 0.27418 Alpha virt. eigenvalues -- 0.29508 0.30710 0.35163 0.39148 0.43852 Alpha virt. eigenvalues -- 0.44543 0.47147 0.49163 0.61530 0.63343 Alpha virt. eigenvalues -- 0.65153 0.68310 0.68888 0.69125 0.72347 Alpha virt. eigenvalues -- 0.72399 0.74491 0.75611 0.75802 0.76993 Alpha virt. eigenvalues -- 0.78781 0.80537 0.83057 0.83998 0.87282 Alpha virt. eigenvalues -- 0.88885 0.89508 0.90785 0.93173 0.94816 Alpha virt. eigenvalues -- 0.99147 1.00183 1.00734 1.01319 1.02760 Alpha virt. eigenvalues -- 1.02864 1.06086 1.07067 1.08696 1.09449 Alpha virt. eigenvalues -- 1.10967 1.12576 1.19688 1.22976 1.26279 Alpha virt. eigenvalues -- 1.32883 1.35929 1.43978 1.45765 1.47235 Alpha virt. eigenvalues -- 1.49834 1.55339 1.56094 1.58968 1.61788 Alpha virt. eigenvalues -- 1.62102 1.67586 1.69962 1.73787 1.80681 Alpha virt. eigenvalues -- 1.83225 1.85811 2.12861 2.16470 2.21451 Alpha virt. eigenvalues -- 2.33585 2.95823 3.19902 3.38412 3.56966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226763 0.429896 -0.093071 0.433715 0.394976 -0.039713 2 C 0.429896 5.394796 -0.046183 -0.093189 -0.044513 0.004194 3 C -0.093071 -0.046183 5.382502 0.432319 0.004212 -0.044332 4 C 0.433715 -0.093189 0.432319 5.222851 -0.039600 0.395055 5 H 0.394976 -0.044513 0.004212 -0.039600 0.471161 -0.003858 6 H -0.039713 0.004194 -0.044332 0.395055 -0.003858 0.471318 7 H 0.004845 0.000093 0.383224 -0.042108 -0.000052 -0.004249 8 H -0.042061 0.382909 0.000103 0.004877 -0.004243 -0.000051 9 C -0.007386 -0.050635 0.289597 -0.085694 -0.000058 0.003201 10 H -0.000149 0.002857 -0.041595 0.004394 0.000002 -0.000050 11 H 0.000541 0.003210 -0.048750 -0.001698 -0.000005 -0.000046 12 C -0.085479 0.288943 -0.050626 -0.007250 0.003205 -0.000057 13 H 0.004429 -0.041874 0.002857 -0.000150 -0.000050 0.000002 14 H -0.001663 -0.048301 0.003207 0.000517 -0.000048 -0.000005 15 C 0.002053 0.000823 -0.013163 -0.016851 0.000045 0.001088 16 O 0.003454 -0.001298 -0.001319 0.003380 -0.000270 -0.000241 17 C -0.017695 -0.014750 0.000754 0.002034 0.001191 0.000049 18 C -0.017380 0.062171 -0.011076 -0.027313 0.001293 -0.000243 19 C -0.028018 -0.012561 0.061840 -0.015177 -0.000242 0.001299 20 H 0.000555 -0.010220 0.000916 0.000126 -0.000017 0.000000 21 H 0.000112 0.000903 -0.009060 0.000503 0.000000 -0.000015 22 O 0.000105 0.000004 -0.002077 -0.001778 0.000001 0.000256 23 O -0.001887 -0.001988 0.000003 0.000104 0.000327 0.000001 7 8 9 10 11 12 1 C 0.004845 -0.042061 -0.007386 -0.000149 0.000541 -0.085479 2 C 0.000093 0.382909 -0.050635 0.002857 0.003210 0.288943 3 C 0.383224 0.000103 0.289597 -0.041595 -0.048750 -0.050626 4 C -0.042108 0.004877 -0.085694 0.004394 -0.001698 -0.007250 5 H -0.000052 -0.004243 -0.000058 0.000002 -0.000005 0.003205 6 H -0.004249 -0.000051 0.003201 -0.000050 -0.000046 -0.000057 7 H 0.482909 0.000000 -0.037973 -0.001387 -0.000939 0.002999 8 H 0.000000 0.483595 0.003007 -0.000063 -0.000037 -0.037946 9 C -0.037973 0.003007 5.393591 0.369223 0.377600 0.251837 10 H -0.001387 -0.000063 0.369223 0.529962 -0.030409 -0.035929 11 H -0.000939 -0.000037 0.377600 -0.030409 0.516367 -0.040565 12 C 0.002999 -0.037946 0.251837 -0.035929 -0.040565 5.393616 13 H -0.000063 -0.001302 -0.036062 -0.006308 0.002834 0.369114 14 H -0.000038 -0.001019 -0.040406 0.002807 -0.007529 0.377814 15 C 0.002085 -0.000045 0.000303 0.000089 -0.000027 0.000044 16 O 0.000049 0.000051 -0.000007 0.000000 0.000000 -0.000008 17 C -0.000041 0.002141 0.000052 0.000001 0.000002 0.000427 18 C 0.000791 -0.013993 -0.007238 0.000919 0.000091 -0.026519 19 C -0.012920 0.000902 -0.024609 -0.003098 0.001754 -0.007755 20 H -0.000014 -0.000030 -0.000298 -0.000179 0.000009 -0.001413 21 H 0.000019 -0.000015 -0.001141 0.004095 0.000027 -0.000297 22 O 0.002568 0.000000 0.000022 0.000001 0.000000 0.000000 23 O 0.000000 0.002639 0.000000 0.000000 0.000000 0.000023 13 14 15 16 17 18 1 C 0.004429 -0.001663 0.002053 0.003454 -0.017695 -0.017380 2 C -0.041874 -0.048301 0.000823 -0.001298 -0.014750 0.062171 3 C 0.002857 0.003207 -0.013163 -0.001319 0.000754 -0.011076 4 C -0.000150 0.000517 -0.016851 0.003380 0.002034 -0.027313 5 H -0.000050 -0.000048 0.000045 -0.000270 0.001191 0.001293 6 H 0.000002 -0.000005 0.001088 -0.000241 0.000049 -0.000243 7 H -0.000063 -0.000038 0.002085 0.000049 -0.000041 0.000791 8 H -0.001302 -0.001019 -0.000045 0.000051 0.002141 -0.013993 9 C -0.036062 -0.040406 0.000303 -0.000007 0.000052 -0.007238 10 H -0.006308 0.002807 0.000089 0.000000 0.000001 0.000919 11 H 0.002834 -0.007529 -0.000027 0.000000 0.000002 0.000091 12 C 0.369114 0.377814 0.000044 -0.000008 0.000427 -0.026519 13 H 0.530746 -0.030384 0.000002 0.000000 0.000100 -0.003179 14 H -0.030384 0.515729 0.000002 0.000000 -0.000030 0.001830 15 C 0.000002 0.000002 4.673244 0.177127 -0.084974 -0.048429 16 O 0.000000 0.000000 0.177127 8.483282 0.178269 -0.109940 17 C 0.000100 -0.000030 -0.084974 0.178269 4.674167 0.065940 18 C -0.003179 0.001830 -0.048429 -0.109940 0.065940 6.010073 19 C 0.000977 0.000098 0.068284 -0.109298 -0.048424 0.140580 20 H 0.004239 0.000029 0.003818 0.001724 -0.028449 0.381621 21 H -0.000180 0.000008 -0.028743 0.001733 0.003852 -0.033744 22 O 0.000000 0.000000 0.578091 -0.047563 -0.001134 0.003773 23 O 0.000001 0.000000 -0.001114 -0.047596 0.577561 -0.085541 19 20 21 22 23 1 C -0.028018 0.000555 0.000112 0.000105 -0.001887 2 C -0.012561 -0.010220 0.000903 0.000004 -0.001988 3 C 0.061840 0.000916 -0.009060 -0.002077 0.000003 4 C -0.015177 0.000126 0.000503 -0.001778 0.000104 5 H -0.000242 -0.000017 0.000000 0.000001 0.000327 6 H 0.001299 0.000000 -0.000015 0.000256 0.000001 7 H -0.012920 -0.000014 0.000019 0.002568 0.000000 8 H 0.000902 -0.000030 -0.000015 0.000000 0.002639 9 C -0.024609 -0.000298 -0.001141 0.000022 0.000000 10 H -0.003098 -0.000179 0.004095 0.000001 0.000000 11 H 0.001754 0.000009 0.000027 0.000000 0.000000 12 C -0.007755 -0.001413 -0.000297 0.000000 0.000023 13 H 0.000977 0.004239 -0.000180 0.000000 0.000001 14 H 0.000098 0.000029 0.000008 0.000000 0.000000 15 C 0.068284 0.003818 -0.028743 0.578091 -0.001114 16 O -0.109298 0.001724 0.001733 -0.047563 -0.047596 17 C -0.048424 -0.028449 0.003852 -0.001134 0.577561 18 C 0.140580 0.381621 -0.033744 0.003773 -0.085541 19 C 5.999147 -0.033636 0.382227 -0.085612 0.003761 20 H -0.033636 0.457345 -0.001326 -0.000005 -0.000911 21 H 0.382227 -0.001326 0.457653 -0.000965 -0.000005 22 O -0.085612 -0.000005 -0.000965 8.022141 -0.000002 23 O 0.003761 -0.000911 -0.000005 -0.000002 8.021993 Mulliken atomic charges: 1 1 C -0.166940 2 C -0.205286 3 C -0.200284 4 C -0.169069 5 H 0.216541 6 H 0.216397 7 H 0.220203 8 H 0.220582 9 C -0.396926 10 H 0.204816 11 H 0.227568 12 C -0.394177 13 H 0.204249 14 H 0.227380 15 C 0.686246 16 O -0.531528 17 C 0.688957 18 C -0.284487 19 C -0.279522 20 H 0.226119 21 H 0.224357 22 O -0.467825 23 O -0.467370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049601 2 C 0.015296 3 C 0.019918 4 C 0.047328 9 C 0.035458 12 C 0.037451 15 C 0.686246 16 O -0.531528 17 C 0.688957 18 C -0.058368 19 C -0.055165 22 O -0.467825 23 O -0.467370 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1858.5344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5382 Y= -0.0362 Z= -1.7166 Tot= 5.7983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.5851 YY= -81.6545 ZZ= -70.3183 XY= 0.0626 XZ= 0.2127 YZ= 0.0670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7325 YY= -3.8018 ZZ= 7.5343 XY= 0.0626 XZ= 0.2127 YZ= 0.0670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0385 YYY= -0.2649 ZZZ= 1.0887 XYY= 25.4264 XXY= 0.1478 XXZ= -10.4212 XZZ= -8.9683 YZZ= 0.0309 YYZ= -1.7776 XYZ= -0.0145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.9124 YYYY= -829.8327 ZZZZ= -364.1142 XXXY= -0.2397 XXXZ= 2.9933 YYYX= 0.5695 YYYZ= 0.3366 ZZZX= -21.5435 ZZZY= -0.0300 XXYY= -376.1466 XXZZ= -270.3975 YYZZ= -177.6709 XXYZ= 0.1347 YYXZ= -1.9361 ZZXY= 0.1471 N-N= 8.245772060831D+02 E-N=-3.069497368383D+03 KE= 6.050585763961D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211902 -0.002881664 0.007378796 2 6 0.000291609 -0.001440538 -0.013826286 3 6 0.000703574 0.001357604 -0.014302942 4 6 -0.000002404 0.003112961 0.007098972 5 1 0.004473080 0.004344773 0.006400553 6 1 0.004431731 -0.004266424 0.006502831 7 1 0.001284505 -0.008763404 -0.001007375 8 1 0.001314594 0.008727964 -0.001078676 9 6 0.003862146 0.002706611 0.003545127 10 1 0.000699746 -0.003090945 -0.007885890 11 1 -0.007597533 -0.002669217 0.003515963 12 6 0.003748422 -0.002672164 0.003606677 13 1 0.000743103 0.002896029 -0.007921517 14 1 -0.007536970 0.002851955 0.003466871 15 6 -0.019684521 0.015810597 -0.015668156 16 8 0.021275048 -0.000066481 0.023192321 17 6 -0.019708131 -0.015766549 -0.015707340 18 6 -0.004688405 0.011370553 0.004711138 19 6 -0.005111675 -0.011558071 0.005169672 20 1 -0.003228608 0.005550125 -0.007080263 21 1 -0.003470253 -0.005568313 -0.006942715 22 8 0.014088734 -0.038154499 0.008315147 23 8 0.014324110 0.038169098 0.008517092 ------------------------------------------------------------------- Cartesian Forces: Max 0.038169098 RMS 0.010745020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041645116 RMS 0.004211051 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006534 RMS(Int)= 0.00023688 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818453 0.706834 1.429634 2 6 0 -1.240799 1.360618 0.294755 3 6 0 -1.258531 -1.355244 0.323834 4 6 0 -0.823687 -0.684404 1.442125 5 1 0 -0.282193 1.241960 2.188336 6 1 0 -0.289059 -1.209639 2.208832 7 1 0 -1.100859 -2.415347 0.255618 8 1 0 -1.081913 2.419992 0.214270 9 6 0 -2.384902 -0.779347 -0.514740 10 1 0 -2.355257 -1.180140 -1.518849 11 1 0 -3.314510 -1.117999 -0.069282 12 6 0 -2.374666 0.780649 -0.532313 13 1 0 -2.338280 1.158017 -1.545361 14 1 0 -3.300193 1.141278 -0.096113 15 6 0 1.452689 -1.152595 -0.225055 16 8 0 2.004443 -0.007764 0.350573 17 6 0 1.461116 1.142220 -0.217855 18 6 0 0.341869 0.688818 -1.076872 19 6 0 0.341111 -0.686595 -1.083272 20 1 0 -0.042673 1.327324 -1.838629 21 1 0 -0.057369 -1.320273 -1.841291 22 8 0 1.865106 -2.246653 0.006601 23 8 0 1.879014 2.233159 0.018095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376140 0.000000 3 C 2.380888 2.716075 0.000000 4 C 1.391304 2.381713 1.374661 0.000000 5 H 1.072177 2.125713 3.342914 2.135633 0.000000 6 H 2.135480 3.343011 2.124687 1.072165 2.451695 7 H 3.347549 3.778760 1.073933 2.116787 4.216813 8 H 2.116939 1.074242 3.780953 3.348370 2.433977 9 C 2.905699 2.558066 1.517753 2.505140 3.976643 10 H 3.823087 3.314608 2.151499 3.370286 4.889518 11 H 3.436141 3.252129 2.106626 2.945599 4.456590 12 C 2.505291 1.518571 2.557495 2.906944 3.463117 13 H 3.371059 2.152101 3.313039 3.822772 4.263219 14 H 2.945451 2.107604 3.252285 3.439822 3.786445 15 C 3.369504 3.720391 2.773637 2.860171 3.816826 16 O 3.105441 3.522383 3.530357 3.106066 3.188712 17 C 2.846087 2.758769 3.731921 3.363393 2.973016 18 C 2.762108 2.199434 2.949821 3.096709 3.370014 19 C 3.098537 2.931292 2.232912 2.781078 3.848539 20 H 3.415902 2.447027 3.653865 3.926880 4.034985 21 H 3.922673 3.626344 2.476243 3.431093 4.780531 22 O 4.236696 4.768865 3.263795 3.425049 4.641258 23 O 3.405648 3.251322 4.776432 4.224291 3.219198 6 7 8 9 10 6 H 0.000000 7 H 2.434707 0.000000 8 H 4.216766 4.835553 0.000000 9 C 3.463460 2.217818 3.530581 0.000000 10 H 4.262118 2.499597 4.193573 1.081549 0.000000 11 H 3.788344 2.586295 4.193122 1.085029 1.739330 12 C 3.978049 3.529562 2.217215 1.560128 2.195068 13 H 4.888667 4.188517 2.503466 2.194933 2.338369 14 H 4.461671 4.196471 2.579188 2.168365 2.882024 15 C 2.993451 2.888979 4.402339 3.866567 4.021830 16 O 3.187128 3.930442 3.929144 4.539875 4.886327 17 C 3.805675 4.409555 2.878615 4.309572 4.653025 18 C 3.846825 3.673260 2.586728 3.147504 3.311018 19 C 3.392439 2.619255 3.655064 2.786213 2.775557 20 H 4.783182 4.417377 2.547222 3.417131 3.426031 21 H 4.058253 2.585554 4.389146 2.733085 2.324629 22 O 3.250484 2.981177 5.523189 4.526295 4.612582 23 O 4.620902 5.526724 2.973294 5.247865 5.651713 11 12 13 14 15 11 H 0.000000 12 C 2.168541 0.000000 13 H 2.883069 1.081664 0.000000 14 H 2.259482 1.084861 1.739504 0.000000 15 C 4.769868 4.298893 4.631801 5.279049 0.000000 16 O 5.449786 4.536263 4.879842 5.446007 1.395141 17 C 5.285571 3.865596 4.024665 4.762865 2.294842 18 C 4.201063 2.772100 2.760947 3.798845 2.313075 19 C 3.818095 3.135571 3.285614 4.192219 1.479628 20 H 4.451417 2.728280 2.320450 3.698975 3.315075 21 H 3.713475 3.390746 3.381132 4.429536 2.218245 22 O 5.301701 5.237427 5.627505 6.178101 1.191938 23 O 6.181471 4.528413 4.624488 5.294283 3.421141 16 17 18 19 20 16 O 0.000000 17 C 1.393119 0.000000 18 C 2.299343 1.481957 0.000000 19 C 2.298564 2.312557 1.375428 0.000000 20 H 3.281120 2.218682 1.065756 2.184885 0.000000 21 H 3.282989 3.317410 2.186361 1.065329 2.647639 22 O 2.269439 3.420241 3.480108 2.438065 4.451719 23 O 2.268923 1.191830 2.438597 3.478953 2.821496 21 22 23 21 H 0.000000 22 O 2.822905 0.000000 23 O 4.453512 4.479848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.818356 -0.706945 1.429622 2 6 0 1.240606 -1.360791 0.294743 3 6 0 1.258738 1.355068 0.323822 4 6 0 0.823795 0.684292 1.442113 5 1 0 0.282017 -1.241993 2.188324 6 1 0 0.289244 1.209606 2.208820 7 1 0 1.101221 2.415195 0.255606 8 1 0 1.081565 -2.420142 0.214258 9 6 0 2.385024 0.779005 -0.514752 10 1 0 2.355438 1.179803 -1.518861 11 1 0 3.314681 1.117521 -0.069294 12 6 0 2.374558 -0.780989 -0.532325 13 1 0 2.338117 -1.158352 -1.545373 14 1 0 3.300032 -1.141754 -0.096125 15 6 0 -1.452512 1.152817 -0.225067 16 8 0 -2.004435 0.008068 0.350561 17 6 0 -1.461276 -1.141997 -0.217867 18 6 0 -0.341963 -0.688759 -1.076884 19 6 0 -0.341003 0.686654 -1.083284 20 1 0 0.042485 -1.327322 -1.838641 21 1 0 0.057570 1.320273 -1.841303 22 8 0 -1.864768 2.246936 0.006589 23 8 0 -1.879334 -2.232874 0.018083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374833 0.8941124 0.6720246 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5815566916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316603741 A.U. after 10 cycles Convg = 0.4423D-08 -V/T = 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215271 -0.002850883 0.007375562 2 6 0.000303627 -0.001352599 -0.013825002 3 6 0.000720396 0.001332333 -0.014370510 4 6 0.000006336 0.003135580 0.007131069 5 1 0.004469496 0.004351521 0.006398451 6 1 0.004426280 -0.004270053 0.006503787 7 1 0.001283107 -0.008768046 -0.001009137 8 1 0.001301816 0.008625397 -0.001068775 9 6 0.003859290 0.002693985 0.003542891 10 1 0.000705274 -0.003101317 -0.007889442 11 1 -0.007601361 -0.002661076 0.003517755 12 6 0.003753333 -0.002665502 0.003641475 13 1 0.000744294 0.002895332 -0.007954687 14 1 -0.007523668 0.002862217 0.003480632 15 6 -0.019692646 0.015821897 -0.015688851 16 8 0.021255715 -0.000063370 0.023172670 17 6 -0.019722136 -0.015775759 -0.015721364 18 6 -0.004719318 0.011388274 0.004713802 19 6 -0.005119059 -0.011561172 0.005187075 20 1 -0.003187772 0.005506949 -0.007036168 21 1 -0.003455969 -0.005552935 -0.006931536 22 8 0.014088074 -0.038151592 0.008316863 23 8 0.014320165 0.038160823 0.008513440 ------------------------------------------------------------------- Cartesian Forces: Max 0.038160823 RMS 0.010745111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041635458 RMS 0.004209240 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006628 RMS(Int)= 0.00023703 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818528 0.706987 1.429699 2 6 0 -1.241085 1.360761 0.295011 3 6 0 -1.258252 -1.355109 0.323574 4 6 0 -0.823586 -0.684246 1.442028 5 1 0 -0.282284 1.242126 2.188403 6 1 0 -0.288936 -1.209468 2.208728 7 1 0 -1.100622 -2.415370 0.255426 8 1 0 -1.082158 2.419974 0.214466 9 6 0 -2.384857 -0.779294 -0.514816 10 1 0 -2.355237 -1.180120 -1.518877 11 1 0 -3.314470 -1.117920 -0.069349 12 6 0 -2.374720 0.780709 -0.532237 13 1 0 -2.338309 1.158052 -1.545330 14 1 0 -3.300242 1.141363 -0.096046 15 6 0 1.452727 -1.152711 -0.225017 16 8 0 2.004441 -0.007879 0.350580 17 6 0 1.461069 1.142100 -0.217870 18 6 0 0.341924 0.688657 -1.076920 19 6 0 0.341052 -0.686754 -1.083222 20 1 0 -0.042611 1.327160 -1.838587 21 1 0 -0.057437 -1.320441 -1.841332 22 8 0 1.865166 -2.246755 0.006665 23 8 0 1.878956 2.233046 0.018067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376042 0.000000 3 C 2.380989 2.716074 0.000000 4 C 1.391297 2.381597 1.374747 0.000000 5 H 1.072177 2.125630 3.343012 2.135648 0.000000 6 H 2.135452 3.342899 2.124757 1.072165 2.451687 7 H 3.347776 3.778950 1.074079 2.116970 4.217031 8 H 2.116747 1.074094 3.780762 3.348126 2.433835 9 C 2.905780 2.558099 1.517794 2.505162 3.976725 10 H 3.823186 3.314756 2.151424 3.370283 4.889616 11 H 3.436154 3.252006 2.106817 2.945647 4.456615 12 C 2.505267 1.518528 2.557466 2.906859 3.463102 13 H 3.371052 2.152173 3.312899 3.822663 4.263223 14 H 2.945418 2.107413 3.252410 3.439817 3.786414 15 C 3.369742 3.720832 2.773324 2.860088 3.817080 16 O 3.105589 3.522740 3.530003 3.105877 3.188920 17 C 2.846115 2.759076 3.731477 3.363102 2.973119 18 C 2.762267 2.199963 2.949394 3.096510 3.370207 19 C 3.098695 2.931723 2.232386 2.780877 3.848721 20 H 3.415897 2.447389 3.653394 3.926590 4.035012 21 H 3.922929 3.626821 2.475880 3.431062 4.780802 22 O 4.236960 4.769288 3.263619 3.425068 4.641531 23 O 3.405580 3.251497 4.776009 4.223978 3.219198 6 7 8 9 10 6 H 0.000000 7 H 2.434835 0.000000 8 H 4.216531 4.835552 0.000000 9 C 3.463470 2.217944 3.530466 0.000000 10 H 4.262101 2.499610 4.193553 1.081517 0.000000 11 H 3.788386 2.586499 4.192906 1.085029 1.739290 12 C 3.977963 3.529683 2.217086 1.560134 2.195152 13 H 4.888562 4.188548 2.503446 2.194866 2.338383 14 H 4.461654 4.196690 2.578984 2.168460 2.882146 15 C 2.993281 2.888723 4.402597 3.866585 4.021868 16 O 3.186865 3.930201 3.929388 4.539816 4.886289 17 C 3.805361 4.409292 2.878868 4.309418 4.652905 18 C 3.846602 3.673018 2.587111 3.147408 3.310942 19 C 3.392204 2.618876 3.655308 2.786078 2.775461 20 H 4.782877 4.417104 2.547533 3.416963 3.425918 21 H 4.058189 2.585246 4.389426 2.733015 2.324555 22 O 3.250416 2.980975 5.523428 4.526376 4.612678 23 O 4.620569 5.526481 2.973501 5.247691 5.651574 11 12 13 14 15 11 H 0.000000 12 C 2.168453 0.000000 13 H 2.882960 1.081698 0.000000 14 H 2.259485 1.084861 1.739545 0.000000 15 C 4.769865 4.299052 4.631933 5.279216 0.000000 16 O 5.449710 4.536330 4.879892 5.446089 1.395113 17 C 5.285407 3.865580 4.024634 4.762870 2.294837 18 C 4.200968 2.772239 2.761048 3.799003 2.313062 19 C 3.817942 3.135674 3.285700 4.192320 1.479680 20 H 4.451256 2.728350 2.320523 3.699071 3.315026 21 H 3.713382 3.390924 3.381260 4.429705 2.218378 22 O 5.301762 5.237613 5.627664 6.178295 1.191938 23 O 6.181285 4.528341 4.624407 5.294231 3.421127 16 17 18 19 20 16 O 0.000000 17 C 1.393140 0.000000 18 C 2.299322 1.481912 0.000000 19 C 2.298592 2.312570 1.375426 0.000000 20 H 3.281036 2.218563 1.065687 2.184862 0.000000 21 H 3.283084 3.317468 2.186387 1.065403 2.647644 22 O 2.269414 3.420240 3.480095 2.438110 4.451678 23 O 2.268933 1.191830 2.438565 3.478968 2.821384 21 22 23 21 H 0.000000 22 O 2.823040 0.000000 23 O 4.453566 4.479836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.818624 -0.706892 1.429684 2 6 0 1.241264 -1.360612 0.294997 3 6 0 1.258088 1.355260 0.323559 4 6 0 0.823507 0.684342 1.442013 5 1 0 0.282448 -1.242098 2.188388 6 1 0 0.288790 1.209497 2.208713 7 1 0 1.100324 2.415501 0.255411 8 1 0 1.082471 -2.419845 0.214451 9 6 0 2.384766 0.779587 -0.514830 10 1 0 2.355095 1.180410 -1.518892 11 1 0 3.314336 1.118331 -0.069364 12 6 0 2.374826 -0.780417 -0.532251 13 1 0 2.338462 -1.157764 -1.545345 14 1 0 3.300393 -1.140954 -0.096061 15 6 0 -1.452866 1.152519 -0.225032 16 8 0 -2.004435 0.007618 0.350566 17 6 0 -1.460918 -1.142292 -0.217885 18 6 0 -0.341830 -0.688708 -1.076934 19 6 0 -0.341131 0.686703 -1.083237 20 1 0 0.042785 -1.327163 -1.838601 21 1 0 0.057277 1.320440 -1.841347 22 8 0 -1.865443 2.246511 0.006650 23 8 0 -1.878666 -2.233291 0.018052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374894 0.8941153 0.6720251 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5824866310 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316603853 A.U. after 9 cycles Convg = 0.9830D-08 -V/T = 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204264 -0.002895317 0.007405843 2 6 0.000309956 -0.001417223 -0.013891485 3 6 0.000710841 0.001268171 -0.014307204 4 6 -0.000005676 0.003080730 0.007109730 5 1 0.004467933 0.004347663 0.006401495 6 1 0.004428694 -0.004274014 0.006500447 7 1 0.001273208 -0.008662988 -0.000999881 8 1 0.001312695 0.008731987 -0.001080117 9 6 0.003867922 0.002702987 0.003579757 10 1 0.000700712 -0.003090506 -0.007919309 11 1 -0.007584456 -0.002678785 0.003530302 12 6 0.003745216 -0.002661035 0.003602918 13 1 0.000748568 0.002905202 -0.007924390 14 1 -0.007540703 0.002844262 0.003468759 15 6 -0.019692358 0.015815638 -0.015684166 16 8 0.021254639 -0.000064023 0.023172899 17 6 -0.019721710 -0.015778836 -0.015728643 18 6 -0.004691922 0.011375204 0.004730349 19 6 -0.005143110 -0.011575240 0.005168000 20 1 -0.003214156 0.005534581 -0.007069291 21 1 -0.003427781 -0.005523752 -0.006895142 22 8 0.014082745 -0.038149203 0.008311718 23 8 0.014323005 0.038164499 0.008517411 ------------------------------------------------------------------- Cartesian Forces: Max 0.038164499 RMS 0.010745065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041640538 RMS 0.004209308 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00805 0.00489 0.00781 0.00896 0.01714 Eigenvalues --- 0.01979 0.02218 0.02397 0.02511 0.02813 Eigenvalues --- 0.02893 0.03075 0.03158 0.03366 0.03532 Eigenvalues --- 0.03616 0.03711 0.03834 0.03923 0.04229 Eigenvalues --- 0.04441 0.04918 0.05084 0.05712 0.06188 Eigenvalues --- 0.06563 0.06815 0.07020 0.07459 0.07746 Eigenvalues --- 0.08027 0.08260 0.08642 0.08716 0.10082 Eigenvalues --- 0.11403 0.12309 0.12765 0.13374 0.14381 Eigenvalues --- 0.15405 0.16467 0.17769 0.21964 0.24173 Eigenvalues --- 0.26064 0.27290 0.27897 0.28154 0.28812 Eigenvalues --- 0.29234 0.31703 0.32485 0.32923 0.35394 Eigenvalues --- 0.35414 0.36956 0.36958 0.38565 0.42726 Eigenvalues --- 0.45459 1.08982 1.09040 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R16 1 0.32547 0.32046 0.23431 0.23424 0.20844 R10 R14 R8 R18 R5 1 0.20557 0.18223 0.17324 0.16085 0.14856 RFO step: Lambda0=2.593321861D-03 Lambda=-1.02030322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.01011459 RMS(Int)= 0.00015836 Iteration 2 RMS(Cart)= 0.00008894 RMS(Int)= 0.00009630 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60038 0.01016 0.00000 0.00339 0.00345 2.60382 R2 2.62930 0.00855 0.00000 0.02767 0.02773 2.65704 R3 2.02612 0.00894 0.00000 0.01638 0.01638 2.04250 R4 5.37850 0.00100 0.00000 0.01959 0.01949 5.39799 R5 5.22009 0.00291 0.00000 0.06128 0.06129 5.28138 R6 2.02975 0.00653 0.00000 0.01467 0.01465 2.04440 R7 2.86960 0.00154 0.00000 0.00237 0.00248 2.87208 R8 5.21387 0.00004 0.00000 0.06153 0.06147 5.27533 R9 4.15740 -0.00311 0.00000 0.10881 0.10886 4.26626 R10 4.62490 0.00046 0.00000 0.07443 0.07435 4.69925 R11 2.59777 0.01040 0.00000 0.00409 0.00409 2.60186 R12 2.02945 0.00664 0.00000 0.01489 0.01485 2.04430 R13 2.86813 0.00152 0.00000 0.00290 0.00298 2.87111 R14 5.24142 0.00018 0.00000 0.06409 0.06403 5.30545 R15 4.21966 -0.00314 0.00000 0.10482 0.10490 4.32456 R16 4.67943 0.00034 0.00000 0.07376 0.07368 4.75311 R17 2.02610 0.00896 0.00000 0.01623 0.01623 2.04233 R18 5.25563 0.00323 0.00000 0.06440 0.06442 5.32005 R19 4.94966 0.00080 0.00000 0.08631 0.08631 5.03597 R20 4.88892 0.00084 0.00000 0.08805 0.08803 4.97695 R21 2.04385 0.00562 0.00000 0.01379 0.01378 2.05763 R22 2.05041 0.00879 0.00000 0.01695 0.01695 2.06735 R23 2.94829 0.00688 0.00000 0.01597 0.01602 2.96431 R24 5.26527 -0.00034 0.00000 0.04999 0.05006 5.31533 R25 5.16483 0.00142 0.00000 0.02474 0.02467 5.18950 R26 5.24503 0.00083 0.00000 0.02720 0.02721 5.27224 R27 2.04413 0.00554 0.00000 0.01380 0.01378 2.05790 R28 2.05009 0.00878 0.00000 0.01692 0.01692 2.06701 R29 5.23886 -0.00031 0.00000 0.05081 0.05089 5.28975 R30 5.15588 0.00152 0.00000 0.02449 0.02444 5.18032 R31 5.21761 0.00093 0.00000 0.02780 0.02781 5.24542 R32 2.63638 0.02276 0.00000 0.03722 0.03718 2.67356 R33 2.79604 0.00644 0.00000 0.01000 0.00998 2.80602 R34 2.25244 0.04151 0.00000 0.02700 0.02700 2.27944 R35 2.63260 0.02292 0.00000 0.03689 0.03688 2.66948 R36 2.80033 0.00672 0.00000 0.00964 0.00975 2.81007 R37 2.25223 0.04165 0.00000 0.02742 0.02742 2.27965 R38 2.59902 0.01879 0.00000 0.00365 0.00356 2.60258 R39 2.01380 0.00697 0.00000 0.01558 0.01562 2.02943 R40 2.01313 0.00695 0.00000 0.01570 0.01576 2.02889 A1 2.07297 -0.00047 0.00000 0.00587 0.00573 2.07870 A2 2.09431 0.00025 0.00000 0.00161 0.00172 2.09603 A3 2.08820 0.00026 0.00000 -0.00465 -0.00469 2.08352 A4 1.73253 0.00222 0.00000 0.00075 0.00068 1.73321 A5 1.57385 0.00105 0.00000 -0.00193 -0.00192 1.57193 A6 1.50345 -0.00089 0.00000 -0.00586 -0.00583 1.49762 A7 2.02115 0.00034 0.00000 -0.00597 -0.00602 2.01513 A8 2.07710 -0.00008 0.00000 0.00529 0.00493 2.08203 A9 2.09087 -0.00104 0.00000 0.00791 0.00736 2.09823 A10 2.16760 0.00131 0.00000 -0.02135 -0.02125 2.14634 A11 2.03344 0.00097 0.00000 0.00686 0.00649 2.03994 A12 1.48997 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0.00000 -0.00013 -0.00013 -0.00817 D182 0.35707 0.00102 0.00000 -0.00048 -0.00050 0.35657 D183 -2.28527 0.00013 0.00000 0.01793 0.01797 -2.26730 D184 1.28329 -0.00023 0.00000 -0.01571 -0.01570 1.26759 D185 -0.89642 -0.00080 0.00000 0.00440 0.00447 -0.89195 D186 -1.31238 -0.00256 0.00000 0.00801 0.00808 -1.30430 D187 -0.92544 -0.00054 0.00000 0.00501 0.00508 -0.92036 D188 -0.37954 -0.00099 0.00000 0.00016 0.00019 -0.37935 D189 -0.01443 0.00002 0.00000 -0.00019 -0.00018 -0.01461 D190 -2.65677 -0.00087 0.00000 0.01823 0.01830 -2.63848 D191 0.91179 -0.00122 0.00000 -0.01542 -0.01537 0.89641 D192 1.76531 -0.00011 0.00000 -0.01696 -0.01696 1.74835 D193 1.34935 -0.00187 0.00000 -0.01335 -0.01335 1.33601 D194 1.73630 0.00016 0.00000 -0.01635 -0.01635 1.71995 D195 2.28219 -0.00030 0.00000 -0.02120 -0.02124 2.26095 D196 2.64730 0.00072 0.00000 -0.02155 -0.02161 2.62569 D197 0.00496 -0.00018 0.00000 -0.00313 -0.00313 0.00183 D198 -2.70966 -0.00053 0.00000 -0.03678 -0.03680 -2.74647 D199 -1.82703 0.00045 0.00000 0.01978 0.01981 -1.80722 D200 -2.24299 -0.00131 0.00000 0.02340 0.02343 -2.21957 D201 -1.85605 0.00071 0.00000 0.02040 0.02042 -1.83563 D202 -1.31016 0.00026 0.00000 0.01555 0.01554 -1.29462 D203 -0.94504 0.00128 0.00000 0.01520 0.01516 -0.92988 D204 2.69580 0.00038 0.00000 0.03361 0.03364 2.72944 D205 -0.01882 0.00003 0.00000 -0.00003 -0.00003 -0.01885 Item Value Threshold Converged? Maximum Force 0.041645 0.000450 NO RMS Force 0.004211 0.000300 NO Maximum Displacement 0.053040 0.001800 NO RMS Displacement 0.010077 0.001200 NO Predicted change in Energy=-3.348287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817991 0.715668 1.435952 2 6 0 -1.262683 1.377032 0.311937 3 6 0 -1.278091 -1.369491 0.341093 4 6 0 -0.824479 -0.690295 1.449532 5 1 0 -0.269200 1.250734 2.198023 6 1 0 -0.276556 -1.215309 2.219059 7 1 0 -1.112841 -2.435954 0.266013 8 1 0 -1.094441 2.442029 0.223168 9 6 0 -2.388467 -0.783530 -0.514518 10 1 0 -2.352545 -1.186364 -1.525474 11 1 0 -3.333085 -1.115784 -0.073913 12 6 0 -2.379087 0.784986 -0.532476 13 1 0 -2.336080 1.163619 -1.552623 14 1 0 -3.319940 1.139340 -0.101594 15 6 0 1.462810 -1.164037 -0.231126 16 8 0 2.025583 -0.009332 0.361808 17 6 0 1.468408 1.151057 -0.220062 18 6 0 0.360727 0.688921 -1.097969 19 6 0 0.360094 -0.688291 -1.104369 20 1 0 -0.041620 1.336890 -1.853993 21 1 0 -0.056201 -1.330821 -1.857069 22 8 0 1.868862 -2.274770 0.006310 23 8 0 1.878828 2.258572 0.025332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377883 0.000000 3 C 2.399645 2.746722 0.000000 4 C 1.406043 2.399997 1.376847 0.000000 5 H 1.080842 2.135481 3.366249 2.153176 0.000000 6 H 2.152924 3.365976 2.133916 1.080755 2.466144 7 H 3.374672 3.816206 1.081798 2.128661 4.246889 8 H 2.127815 1.081852 3.817764 3.374656 2.449543 9 C 2.918617 2.572635 1.519328 2.512418 3.998425 10 H 3.839612 3.336897 2.161495 3.381084 4.913675 11 H 3.458267 3.263370 2.111777 2.965642 4.488819 12 C 2.513271 1.519839 2.572370 2.919180 3.481977 13 H 3.381838 2.162015 3.334988 3.838602 4.283331 14 H 2.967035 2.111827 3.264867 3.461341 3.821997 15 C 3.393301 3.765669 2.807522 2.877627 3.838196 16 O 3.124951 3.568919 3.572775 3.125653 3.197730 17 C 2.856495 2.791585 3.769790 3.381635 2.979321 18 C 2.794788 2.257608 2.998947 3.129970 3.402352 19 C 3.132445 2.984106 2.288459 2.815249 3.880930 20 H 3.436918 2.486737 3.697535 3.954191 4.059316 21 H 3.951256 3.673235 2.515239 3.454582 4.811815 22 O 4.266822 4.820336 3.291644 3.442025 4.669485 23 O 3.412218 3.275416 4.819615 4.246414 3.217196 6 7 8 9 10 6 H 0.000000 7 H 2.450252 0.000000 8 H 4.246015 4.878207 0.000000 9 C 3.481242 2.228667 3.552875 0.000000 10 H 4.281599 2.511527 4.219693 1.088851 0.000000 11 H 3.822302 2.605357 4.214003 1.093997 1.753131 12 C 3.999095 3.551819 2.228701 1.568647 2.207480 13 H 4.911875 4.214342 2.515836 2.207214 2.350197 14 H 4.493550 4.217719 2.599099 2.176139 2.893473 15 C 3.005234 2.915287 4.444056 3.880391 4.028991 16 O 3.194308 3.968296 3.970257 4.566308 4.910727 17 C 3.820197 4.445871 2.903663 4.324907 4.665546 18 C 3.877486 3.714391 2.633687 3.172790 3.325854 19 C 3.424652 2.664922 3.698234 2.812754 2.789950 20 H 4.812345 4.458284 2.577666 3.434831 3.437311 21 H 4.083714 2.616350 4.431673 2.746168 2.324655 22 O 3.259069 2.997329 5.574620 4.540915 4.620744 23 O 4.639609 5.571947 2.985486 5.268362 5.672487 11 12 13 14 15 11 H 0.000000 12 C 2.175619 0.000000 13 H 2.894180 1.088996 0.000000 14 H 2.255333 1.093814 1.753298 0.000000 15 C 4.798714 4.318527 4.647139 5.310087 0.000000 16 O 5.489027 4.564187 4.905605 5.487149 1.414789 17 C 5.311711 3.877478 4.031129 4.789828 2.315128 18 C 4.236733 2.799213 2.775755 3.839655 2.323673 19 C 3.858000 3.162392 3.301493 4.229473 1.484880 20 H 4.474153 2.741306 2.320645 3.722541 3.339407 21 H 3.736825 3.409837 3.393047 4.453693 2.231345 22 O 5.330097 5.262838 5.651046 6.212202 1.206226 23 O 6.209684 4.540094 4.631880 5.319397 3.457325 16 17 18 19 20 16 O 0.000000 17 C 1.412629 0.000000 18 C 2.321691 1.487026 0.000000 19 C 2.320455 2.322404 1.377227 0.000000 20 H 3.315934 2.232588 1.073927 2.196513 0.000000 21 H 3.317163 3.341249 2.197594 1.073640 2.667752 22 O 2.298510 3.456573 3.503907 2.454975 4.489405 23 O 2.297421 1.206338 2.455655 3.502396 2.840683 21 22 23 21 H 0.000000 22 O 2.840614 0.000000 23 O 4.491271 4.533393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.825058 -0.716573 1.431551 2 6 0 1.269143 -1.374516 0.305291 3 6 0 1.277288 1.371976 0.339879 4 6 0 0.827825 0.689372 1.447915 5 1 0 0.279303 -1.254614 2.193708 6 1 0 0.280127 1.211394 2.219635 7 1 0 1.109037 2.438141 0.267269 8 1 0 1.103555 -2.439780 0.214756 9 6 0 2.387418 0.790682 -0.519228 10 1 0 2.348292 1.195423 -1.529303 11 1 0 3.332073 1.124583 -0.079949 12 6 0 2.382183 -0.777815 -0.540287 13 1 0 2.338036 -1.154537 -1.561093 14 1 0 3.324883 -1.130510 -0.112090 15 6 0 -1.464255 1.160338 -0.226986 16 8 0 -2.022696 0.002960 0.364831 17 6 0 -1.463656 -1.154781 -0.220517 18 6 0 -0.359064 -0.687946 -1.099828 19 6 0 -0.362117 0.689273 -1.103489 20 1 0 0.043416 -1.333337 -1.857984 21 1 0 0.050876 1.334404 -1.855783 22 8 0 -1.872766 2.269509 0.013513 23 8 0 -1.870604 -2.263872 0.023535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124951 0.8836436 0.6626493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.0947699105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320072268 A.U. after 14 cycles Convg = 0.6687D-08 -V/T = 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465932 -0.002738874 0.004589538 2 6 0.000987609 -0.001508894 -0.006945338 3 6 0.001115047 0.001581889 -0.007381522 4 6 0.000409385 0.002609892 0.004050148 5 1 0.001744689 0.001179200 0.001471772 6 1 0.001698515 -0.001136406 0.001688456 7 1 0.000290737 -0.003012508 -0.000276945 8 1 0.000276210 0.003046655 -0.000413571 9 6 0.000364042 0.001883557 0.002926939 10 1 0.000573022 -0.001307740 -0.002992340 11 1 -0.002554944 -0.001317558 0.000605885 12 6 0.000328777 -0.001763295 0.003034079 13 1 0.000582484 0.001262319 -0.002971236 14 1 -0.002596342 0.001272517 0.000577542 15 6 -0.010553609 0.003940542 -0.008050576 16 8 0.010380573 -0.000079577 0.012248469 17 6 -0.009881564 -0.003510432 -0.008450940 18 6 0.000354828 0.005274545 0.001542240 19 6 -0.000473417 -0.005608451 0.001815935 20 1 -0.001410460 0.001799894 -0.001822667 21 1 -0.001513991 -0.001777851 -0.001802798 22 8 0.005247501 -0.012576810 0.003208387 23 8 0.005096840 0.012487386 0.003348544 ------------------------------------------------------------------- Cartesian Forces: Max 0.012576810 RMS 0.004440606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013977407 RMS 0.001530314 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00659 0.00496 0.00754 0.00854 0.01742 Eigenvalues --- 0.01992 0.02234 0.02420 0.02543 0.02840 Eigenvalues --- 0.02860 0.03095 0.03158 0.03328 0.03504 Eigenvalues --- 0.03601 0.03692 0.03804 0.03894 0.04204 Eigenvalues --- 0.04435 0.04904 0.05106 0.05740 0.06207 Eigenvalues --- 0.06586 0.06834 0.07083 0.07471 0.07864 Eigenvalues --- 0.08057 0.08340 0.08713 0.08818 0.10160 Eigenvalues --- 0.11337 0.12281 0.12710 0.13432 0.14331 Eigenvalues --- 0.15641 0.16449 0.17844 0.22174 0.24369 Eigenvalues --- 0.26283 0.27499 0.28169 0.28344 0.29050 Eigenvalues --- 0.29461 0.31976 0.32654 0.33119 0.35395 Eigenvalues --- 0.35414 0.36957 0.36976 0.38568 0.42720 Eigenvalues --- 0.45332 1.08934 1.09023 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R10 1 0.32508 0.31045 0.23096 0.22244 0.19848 R16 R14 R8 R18 R5 1 0.19416 0.16278 0.16242 0.16131 0.15616 RFO step: Lambda0=4.281424977D-04 Lambda=-1.65890006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00644501 RMS(Int)= 0.00015305 Iteration 2 RMS(Cart)= 0.00006590 RMS(Int)= 0.00007793 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60382 0.00438 0.00000 0.00276 0.00277 2.60660 R2 2.65704 0.00158 0.00000 0.01022 0.01023 2.66726 R3 2.04250 0.00251 0.00000 0.00611 0.00611 2.04860 R4 5.39799 0.00030 0.00000 0.01136 0.01131 5.40931 R5 5.28138 0.00127 0.00000 0.05000 0.04994 5.33133 R6 2.04440 0.00248 0.00000 0.00836 0.00833 2.05274 R7 2.87208 0.00018 0.00000 -0.00007 -0.00009 2.87199 R8 5.27533 -0.00059 0.00000 0.03798 0.03799 5.31332 R9 4.26626 -0.00129 0.00000 0.08120 0.08120 4.34746 R10 4.69925 -0.00016 0.00000 0.04992 0.04990 4.74915 R11 2.60186 0.00446 0.00000 0.00366 0.00364 2.60550 R12 2.04430 0.00250 0.00000 0.00820 0.00818 2.05249 R13 2.87111 0.00010 0.00000 0.00091 0.00086 2.87197 R14 5.30545 -0.00067 0.00000 0.02746 0.02742 5.33287 R15 4.32456 -0.00136 0.00000 0.06139 0.06140 4.38596 R16 4.75311 -0.00027 0.00000 0.03700 0.03698 4.79009 R17 2.04233 0.00262 0.00000 0.00651 0.00651 2.04884 R18 5.32005 0.00129 0.00000 0.04283 0.04277 5.36281 R19 5.03597 -0.00006 0.00000 0.04718 0.04719 5.08317 R20 4.97695 0.00001 0.00000 0.06349 0.06352 5.04047 R21 2.05763 0.00229 0.00000 0.00914 0.00911 2.06674 R22 2.06735 0.00285 0.00000 0.00813 0.00813 2.07549 R23 2.96431 0.00161 0.00000 0.00471 0.00473 2.96905 R24 5.31533 0.00012 0.00000 0.04290 0.04296 5.35829 R25 5.18950 0.00066 0.00000 0.02112 0.02111 5.21061 R26 5.27224 0.00035 0.00000 0.01651 0.01655 5.28879 R27 2.05790 0.00226 0.00000 0.00921 0.00914 2.06704 R28 2.06701 0.00288 0.00000 0.00843 0.00843 2.07544 R29 5.28975 0.00018 0.00000 0.04962 0.04968 5.33943 R30 5.18032 0.00080 0.00000 0.02477 0.02475 5.20507 R31 5.24542 0.00040 0.00000 0.02089 0.02095 5.26637 R32 2.67356 0.00988 0.00000 0.02924 0.02925 2.70282 R33 2.80602 0.00136 0.00000 -0.00204 -0.00205 2.80397 R34 2.27944 0.01398 0.00000 0.01400 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0.00040 0.00000 0.00018 0.00013 0.35670 D183 -2.26730 0.00016 0.00000 0.01584 0.01583 -2.25147 D184 1.26759 -0.00009 0.00000 -0.01177 -0.01179 1.25580 D185 -0.89195 -0.00016 0.00000 0.00555 0.00557 -0.88638 D186 -1.30430 -0.00095 0.00000 0.00703 0.00706 -1.29724 D187 -0.92036 -0.00004 0.00000 0.00595 0.00598 -0.91438 D188 -0.37935 -0.00036 0.00000 0.00149 0.00153 -0.37782 D189 -0.01461 0.00003 0.00000 0.00125 0.00125 -0.01336 D190 -2.63848 -0.00022 0.00000 0.01691 0.01695 -2.62153 D191 0.89641 -0.00047 0.00000 -0.01071 -0.01067 0.88574 D192 1.74835 0.00002 0.00000 -0.01465 -0.01467 1.73368 D193 1.33601 -0.00078 0.00000 -0.01317 -0.01319 1.32282 D194 1.71995 0.00013 0.00000 -0.01425 -0.01427 1.70568 D195 2.26095 -0.00019 0.00000 -0.01871 -0.01871 2.24224 D196 2.62569 0.00020 0.00000 -0.01895 -0.01899 2.60670 D197 0.00183 -0.00004 0.00000 -0.00329 -0.00330 -0.00147 D198 -2.74647 -0.00030 0.00000 -0.03091 -0.03092 -2.77738 D199 -1.80722 0.00035 0.00000 0.01929 0.01930 -1.78792 D200 -2.21957 -0.00044 0.00000 0.02077 0.02078 -2.19878 D201 -1.83563 0.00046 0.00000 0.01969 0.01970 -1.81593 D202 -1.29462 0.00015 0.00000 0.01523 0.01526 -1.27936 D203 -0.92988 0.00054 0.00000 0.01499 0.01498 -0.91491 D204 2.72944 0.00029 0.00000 0.03065 0.03067 2.76011 D205 -0.01885 0.00004 0.00000 0.00304 0.00305 -0.01581 Item Value Threshold Converged? Maximum Force 0.013977 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.031566 0.001800 NO RMS Displacement 0.006439 0.001200 NO Predicted change in Energy=-6.124313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817445 0.719646 1.441293 2 6 0 -1.278207 1.383652 0.323525 3 6 0 -1.287770 -1.372448 0.349292 4 6 0 -0.821463 -0.691748 1.453928 5 1 0 -0.257583 1.252889 2.201176 6 1 0 -0.261039 -1.214899 2.220559 7 1 0 -1.119174 -2.442538 0.270802 8 1 0 -1.104672 2.451786 0.228971 9 6 0 -2.393282 -0.784125 -0.511785 10 1 0 -2.349248 -1.186181 -1.527919 11 1 0 -3.346581 -1.116494 -0.079335 12 6 0 -2.385483 0.786908 -0.529471 13 1 0 -2.332968 1.165430 -1.554375 14 1 0 -3.336644 1.139864 -0.108851 15 6 0 1.465560 -1.170210 -0.235646 16 8 0 2.037248 -0.011201 0.377168 17 6 0 1.470123 1.153885 -0.223723 18 6 0 0.377010 0.686990 -1.114383 19 6 0 0.374714 -0.690168 -1.119536 20 1 0 -0.039624 1.340075 -1.862774 21 1 0 -0.055622 -1.336774 -1.865610 22 8 0 1.868470 -2.288654 0.008598 23 8 0 1.875682 2.269186 0.031140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379351 0.000000 3 C 2.406352 2.756237 0.000000 4 C 1.411455 2.407012 1.378774 0.000000 5 H 1.084074 2.141109 3.373893 2.158229 0.000000 6 H 2.158543 3.374290 2.140243 1.084198 2.467866 7 H 3.385334 3.829856 1.086129 2.133936 4.257330 8 H 2.133666 1.086262 3.830505 3.385636 2.458558 9 C 2.925594 2.576896 1.519781 2.518567 4.008840 10 H 3.846403 3.343504 2.164567 3.386739 4.922426 11 H 3.475665 3.269739 2.118476 2.984548 4.511831 12 C 2.519361 1.519792 2.576823 2.926850 3.493069 13 H 3.386674 2.164867 3.340242 3.844951 4.291741 14 H 2.987623 2.117438 3.274064 3.481841 3.850925 15 C 3.405259 3.789873 2.822034 2.883411 3.844311 16 O 3.133012 3.597322 3.592981 3.129662 3.192362 17 C 2.862482 2.811688 3.783738 3.387069 2.979078 18 C 2.821217 2.300578 3.025743 3.151741 3.422847 19 C 3.157002 3.019156 2.320951 2.837879 3.899025 20 H 3.450622 2.513143 3.716031 3.967377 4.070724 21 H 3.967977 3.699695 2.534807 3.467261 4.825545 22 O 4.279792 4.846296 3.304142 3.445987 4.676540 23 O 3.412116 3.288871 4.834268 4.250417 3.208230 6 7 8 9 10 6 H 0.000000 7 H 2.458667 0.000000 8 H 4.257078 4.894524 0.000000 9 C 3.492525 2.232964 3.560949 0.000000 10 H 4.290982 2.515335 4.227344 1.093671 0.000000 11 H 3.849645 2.615785 4.225379 1.098300 1.760093 12 C 4.010381 3.559957 2.233278 1.571152 2.211627 13 H 4.920263 4.221611 2.518680 2.211650 2.351817 14 H 4.520001 4.230237 2.610932 2.180372 2.898136 15 C 3.002679 2.925091 4.465514 3.887927 4.027776 16 O 3.182625 3.985689 3.994987 4.584457 4.924559 17 C 3.818713 4.459066 2.918741 4.331831 4.665237 18 C 3.891802 3.735137 2.667299 3.194029 3.333507 19 C 3.440314 2.689896 3.725443 2.835488 2.798710 20 H 4.821879 4.475012 2.597234 3.446317 3.439253 21 H 4.093143 2.630231 4.454319 2.757338 2.323238 22 O 3.252773 3.003074 5.599992 4.549389 4.622281 23 O 4.636591 5.588107 2.992488 5.276507 5.676289 11 12 13 14 15 11 H 0.000000 12 C 2.179282 0.000000 13 H 2.900058 1.093831 0.000000 14 H 2.256572 1.098274 1.759988 0.000000 15 C 4.814979 4.329801 4.650062 5.330448 0.000000 16 O 5.515042 4.584705 4.920783 5.517234 1.430270 17 C 5.326923 3.885081 4.029177 4.808160 2.324130 18 C 4.264858 2.825505 2.786841 3.873941 2.325147 19 C 3.887391 3.185690 3.311173 4.259657 1.483795 20 H 4.489026 2.754405 2.320568 3.739875 3.348829 21 H 3.750962 3.423966 3.397675 4.470463 2.235737 22 O 5.345882 5.276810 5.659122 6.233919 1.213635 23 O 6.224714 4.546313 4.630860 5.335101 3.474020 16 17 18 19 20 16 O 0.000000 17 C 1.428329 0.000000 18 C 2.338500 1.485315 0.000000 19 C 2.337764 2.324421 1.377169 0.000000 20 H 3.340162 2.236178 1.077123 2.201355 0.000000 21 H 3.341751 3.350682 2.201621 1.076993 2.676899 22 O 2.313250 3.473287 3.512833 2.461534 4.506720 23 O 2.312142 1.213808 2.462028 3.512084 2.849307 21 22 23 21 H 0.000000 22 O 2.849712 0.000000 23 O 4.508940 4.557901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.829021 -0.720112 1.433619 2 6 0 1.290893 -1.377104 0.312171 3 6 0 1.282746 1.378890 0.347869 4 6 0 0.823968 0.691223 1.451343 5 1 0 0.274763 -1.259690 2.193140 6 1 0 0.262351 1.207982 2.221429 7 1 0 1.107028 2.448142 0.273720 8 1 0 1.123986 -2.445991 0.214246 9 6 0 2.389590 0.800822 -0.518427 10 1 0 2.340088 1.206236 -1.532974 11 1 0 3.341945 1.137788 -0.087455 12 6 0 2.391878 -0.770155 -0.541767 13 1 0 2.338906 -1.145321 -1.567881 14 1 0 3.346482 -1.118466 -0.125096 15 6 0 -1.470866 1.160967 -0.230067 16 8 0 -2.033327 -0.003909 0.380158 17 6 0 -1.460400 -1.163137 -0.226528 18 6 0 -0.372847 -0.685989 -1.118559 19 6 0 -0.379451 0.691165 -1.118743 20 1 0 0.045873 -1.333673 -1.870471 21 1 0 0.044591 1.343216 -1.863680 22 8 0 -1.880292 2.275898 0.019347 23 8 0 -1.858031 -2.281945 0.025440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004660 0.8773747 0.6582373 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6963134780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320759711 A.U. after 14 cycles Convg = 0.6179D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863919 -0.000702335 0.001397065 2 6 0.001465810 -0.000322450 -0.002205805 3 6 0.001195289 0.000277942 -0.002223159 4 6 -0.000202220 0.000467594 0.000847605 5 1 0.000574396 0.000366587 -0.000469392 6 1 0.000426817 -0.000236924 -0.000353765 7 1 -0.000170534 -0.000050658 0.000008690 8 1 -0.000301025 0.000015166 0.000056562 9 6 -0.000623652 0.001072447 0.001273361 10 1 0.000253823 -0.000275159 -0.000028124 11 1 0.000160112 -0.000837481 -0.000326418 12 6 -0.000790868 -0.000830482 0.001330510 13 1 0.000277291 0.000295007 0.000033296 14 1 0.000077324 0.000609379 -0.000393674 15 6 -0.002730236 -0.002201326 -0.000912479 16 8 0.000826934 -0.000101038 0.002465508 17 6 -0.002099224 0.002518047 -0.001356751 18 6 0.001678438 0.001610200 0.000033902 19 6 0.000821812 -0.001615071 0.000307803 20 1 -0.000562175 0.000320027 0.000195242 21 1 -0.000464145 -0.000333637 0.000199754 22 8 0.000591777 -0.000877460 0.000055584 23 8 0.000458175 0.000831624 0.000064683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730236 RMS 0.001014124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002392175 RMS 0.000276066 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00233 0.00496 0.00731 0.00781 0.01765 Eigenvalues --- 0.01999 0.02239 0.02436 0.02548 0.02808 Eigenvalues --- 0.02874 0.03124 0.03167 0.03311 0.03491 Eigenvalues --- 0.03598 0.03676 0.03793 0.03884 0.04179 Eigenvalues --- 0.04428 0.04901 0.05124 0.05762 0.06212 Eigenvalues --- 0.06598 0.06848 0.07121 0.07478 0.07908 Eigenvalues --- 0.08070 0.08378 0.08852 0.08891 0.10263 Eigenvalues --- 0.11278 0.12247 0.12673 0.13467 0.14279 Eigenvalues --- 0.15756 0.16486 0.17861 0.22302 0.24493 Eigenvalues --- 0.26452 0.27655 0.28341 0.28482 0.29206 Eigenvalues --- 0.29604 0.32122 0.32746 0.33278 0.35395 Eigenvalues --- 0.35414 0.36957 0.36969 0.38501 0.42661 Eigenvalues --- 0.45103 1.08871 1.09018 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R16 1 0.31213 0.30718 0.22491 0.22327 0.18281 R10 R29 R18 R24 R5 1 0.18057 0.15977 0.15636 0.15582 0.15431 RFO step: Lambda0=2.661521161D-05 Lambda=-1.68827227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296322 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 0.00067 0.00000 -0.00118 -0.00118 2.60542 R2 2.66726 0.00036 0.00000 0.00358 0.00359 2.67086 R3 2.04860 0.00015 0.00000 0.00035 0.00035 2.04895 R4 5.40931 -0.00008 0.00000 -0.00216 -0.00215 5.40716 R5 5.33133 0.00010 0.00000 0.01896 0.01895 5.35027 R6 2.05274 0.00011 0.00000 0.00015 0.00013 2.05287 R7 2.87199 -0.00021 0.00000 -0.00154 -0.00156 2.87043 R8 5.31332 -0.00069 0.00000 0.00841 0.00841 5.32173 R9 4.34746 -0.00032 0.00000 0.03395 0.03395 4.38141 R10 4.74915 -0.00019 0.00000 0.01675 0.01675 4.76590 R11 2.60550 0.00058 0.00000 -0.00062 -0.00062 2.60489 R12 2.05249 0.00013 0.00000 0.00023 0.00022 2.05271 R13 2.87197 -0.00030 0.00000 -0.00124 -0.00125 2.87072 R14 5.33287 -0.00078 0.00000 -0.00306 -0.00306 5.32981 R15 4.38596 -0.00034 0.00000 0.01749 0.01748 4.40344 R16 4.79009 -0.00026 0.00000 0.00547 0.00547 4.79556 R17 2.04884 0.00009 0.00000 0.00016 0.00016 2.04900 R18 5.36281 -0.00005 0.00000 0.01024 0.01023 5.37304 R19 5.08317 -0.00024 0.00000 0.01277 0.01277 5.09594 R20 5.04047 -0.00022 0.00000 0.02817 0.02819 5.06866 R21 2.06674 0.00019 0.00000 0.00105 0.00104 2.06778 R22 2.07549 -0.00001 0.00000 -0.00004 -0.00004 2.07545 R23 2.96905 0.00029 0.00000 0.00063 0.00063 2.96968 R24 5.35829 0.00007 0.00000 0.01777 0.01777 5.37607 R25 5.21061 0.00017 0.00000 0.00759 0.00759 5.21821 R26 5.28879 0.00001 0.00000 0.00305 0.00305 5.29184 R27 2.06704 0.00019 0.00000 0.00101 0.00098 2.06802 R28 2.07544 -0.00002 0.00000 0.00011 0.00011 2.07555 R29 5.33943 0.00015 0.00000 0.02456 0.02457 5.36400 R30 5.20507 0.00030 0.00000 0.01151 0.01151 5.21658 R31 5.26637 0.00005 0.00000 0.00722 0.00723 5.27360 R32 2.70282 0.00235 0.00000 0.01012 0.01009 2.71291 R33 2.80397 -0.00035 0.00000 -0.00467 -0.00465 2.79931 R34 2.29344 0.00102 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-0.00730 D182 0.35670 0.00002 0.00000 0.00014 0.00012 0.35682 D183 -2.25147 0.00017 0.00000 0.00925 0.00925 -2.24223 D184 1.25580 -0.00001 0.00000 -0.00471 -0.00472 1.25108 D185 -0.88638 0.00013 0.00000 0.00400 0.00400 -0.88238 D186 -1.29724 0.00000 0.00000 0.00441 0.00441 -1.29283 D187 -0.91438 0.00016 0.00000 0.00444 0.00445 -0.90994 D188 -0.37782 0.00001 0.00000 0.00174 0.00175 -0.37607 D189 -0.01336 0.00002 0.00000 0.00141 0.00141 -0.01195 D190 -2.62153 0.00017 0.00000 0.01052 0.01054 -2.61100 D191 0.88574 -0.00001 0.00000 -0.00344 -0.00343 0.88231 D192 1.73368 -0.00001 0.00000 -0.00837 -0.00839 1.72530 D193 1.32282 -0.00014 0.00000 -0.00796 -0.00798 1.31485 D194 1.70568 0.00001 0.00000 -0.00793 -0.00794 1.69774 D195 2.24224 -0.00014 0.00000 -0.01063 -0.01064 2.23160 D196 2.60670 -0.00012 0.00000 -0.01096 -0.01097 2.59573 D197 -0.00147 0.00003 0.00000 -0.00185 -0.00185 -0.00332 D198 -2.77738 -0.00015 0.00000 -0.01581 -0.01582 -2.79320 D199 -1.78792 0.00019 0.00000 0.01095 0.01095 -1.77697 D200 -2.19878 0.00006 0.00000 0.01136 0.01136 -2.18742 D201 -1.81593 0.00021 0.00000 0.01139 0.01140 -1.80453 D202 -1.27936 0.00006 0.00000 0.00869 0.00870 -1.27066 D203 -0.91491 0.00008 0.00000 0.00837 0.00836 -0.90654 D204 2.76011 0.00023 0.00000 0.01748 0.01749 2.77760 D205 -0.01581 0.00005 0.00000 0.00351 0.00352 -0.01229 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.018068 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-7.168091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817198 0.721647 1.442129 2 6 0 -1.283901 1.386151 0.327897 3 6 0 -1.289040 -1.372400 0.350687 4 6 0 -0.818641 -0.691667 1.453159 5 1 0 -0.251777 1.255592 2.197657 6 1 0 -0.251477 -1.215061 2.214769 7 1 0 -1.120933 -2.442641 0.271584 8 1 0 -1.110427 2.454237 0.231889 9 6 0 -2.394607 -0.783731 -0.508909 10 1 0 -2.345909 -1.184140 -1.526075 11 1 0 -3.348620 -1.121304 -0.082152 12 6 0 -2.388233 0.787645 -0.526213 13 1 0 -2.329707 1.165670 -1.551530 14 1 0 -3.341840 1.143341 -0.113354 15 6 0 1.462809 -1.175161 -0.235108 16 8 0 2.033811 -0.012758 0.384371 17 6 0 1.468004 1.156085 -0.224127 18 6 0 0.385446 0.685890 -1.120741 19 6 0 0.381359 -0.691637 -1.124498 20 1 0 -0.037871 1.340443 -1.864327 21 1 0 -0.055059 -1.339095 -1.866546 22 8 0 1.864664 -2.294967 0.009327 23 8 0 1.871151 2.272733 0.033152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378728 0.000000 3 C 2.408094 2.758650 0.000000 4 C 1.413358 2.408320 1.378447 0.000000 5 H 1.084260 2.139703 3.375434 2.160424 0.000000 6 H 2.160521 3.375276 2.139180 1.084282 2.470713 7 H 3.387500 3.832673 1.086247 2.133872 4.259357 8 H 2.133666 1.086332 3.832645 3.387233 2.457290 9 C 2.925908 2.577267 1.519118 2.518304 4.009497 10 H 3.844375 3.342375 2.162094 3.383920 4.919742 11 H 3.482529 3.273918 2.119498 2.990412 4.520797 12 C 2.519302 1.518968 2.577398 2.927439 3.493263 13 H 3.383318 2.162075 3.338147 3.842028 4.287457 14 H 2.995191 2.118672 3.279981 3.491095 3.860293 15 C 3.407262 3.797593 2.820413 2.879067 3.842748 16 O 3.128330 3.601020 3.590417 3.120850 3.181293 17 C 2.861344 2.816139 3.784830 3.384703 2.971966 18 C 2.831242 2.318542 3.034067 3.157918 3.426715 19 C 3.165673 3.033108 2.330202 2.843293 3.902470 20 H 3.452957 2.522008 3.719036 3.967969 4.068497 21 H 3.971756 3.708450 2.537703 3.467371 4.825852 22 O 4.283137 4.854439 3.303559 3.443159 4.677027 23 O 3.408563 3.290479 4.834732 4.247242 3.197887 6 7 8 9 10 6 H 0.000000 7 H 2.457412 0.000000 8 H 4.258328 4.897050 0.000000 9 C 3.492488 2.232353 3.561227 0.000000 10 H 4.287367 2.513160 4.225475 1.094223 0.000000 11 H 3.857062 2.614125 4.229967 1.098280 1.759060 12 C 4.011177 3.560517 2.232719 1.571485 2.211211 13 H 4.916496 4.219573 2.515478 2.211659 2.350004 14 H 4.531286 4.235549 2.610908 2.183419 2.899108 15 C 2.990362 2.922150 4.473495 3.886881 4.021568 16 O 3.165190 3.983649 3.999443 4.582929 4.919744 17 C 3.811451 4.460847 2.922576 4.331715 4.660220 18 C 3.891646 3.741050 2.682218 3.203564 3.334907 19 C 3.438773 2.696654 3.736540 2.844893 2.800323 20 H 4.818221 4.477373 2.604809 3.450142 3.437291 21 H 4.087920 2.631634 4.461681 2.761357 2.321190 22 O 3.241639 3.000729 5.608533 4.549043 4.617393 23 O 4.629224 5.589648 2.993701 5.275651 5.671397 11 12 13 14 15 11 H 0.000000 12 C 2.182572 0.000000 13 H 2.903017 1.094351 0.000000 14 H 2.264870 1.098333 1.758767 0.000000 15 C 4.814161 4.332191 4.647111 5.336190 0.000000 16 O 5.515168 4.585224 4.916980 5.521042 1.435611 17 C 5.329777 3.885559 4.023021 4.811136 2.331278 18 C 4.276432 2.838506 2.790668 3.888026 2.325633 19 C 3.896645 3.196382 3.313884 4.272208 1.481333 20 H 4.494152 2.760496 2.319677 3.744457 3.351815 21 H 3.752204 3.429755 3.398104 4.476505 2.234365 22 O 5.344547 5.279814 5.657299 6.240568 1.214578 23 O 6.227262 4.545407 4.624285 5.335940 3.482339 16 17 18 19 20 16 O 0.000000 17 C 1.434085 0.000000 18 C 2.338926 1.482205 0.000000 19 C 2.338410 2.324982 1.377538 0.000000 20 H 3.343600 2.234257 1.077292 2.202827 0.000000 21 H 3.345022 3.353086 2.202461 1.077171 2.679594 22 O 2.318997 3.481609 3.514349 2.460980 4.510701 23 O 2.318034 1.214752 2.461069 3.513847 2.848500 21 22 23 21 H 0.000000 22 O 2.849197 0.000000 23 O 4.512698 4.567767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.830357 -0.721532 1.432769 2 6 0 1.299628 -1.376707 0.314100 3 6 0 1.279670 1.381645 0.349405 4 6 0 0.818941 0.691672 1.450214 5 1 0 0.272189 -1.264027 2.187599 6 1 0 0.249402 1.206419 2.215935 7 1 0 1.101561 2.450651 0.275682 8 1 0 1.135607 -2.445889 0.213774 9 6 0 2.387878 0.806989 -0.516254 10 1 0 2.332358 1.211524 -1.531435 11 1 0 3.340097 1.151335 -0.090903 12 6 0 2.395786 -0.764286 -0.540675 13 1 0 2.337515 -1.138198 -1.567514 14 1 0 3.353880 -1.113114 -0.132372 15 6 0 -1.472077 1.161917 -0.228813 16 8 0 -2.030516 -0.008440 0.387132 17 6 0 -1.455969 -1.169306 -0.228406 18 6 0 -0.380546 -0.685196 -1.126201 19 6 0 -0.389038 0.692314 -1.123713 20 1 0 0.046405 -1.332490 -1.874051 21 1 0 0.039140 1.347076 -1.864150 22 8 0 -1.883367 2.276889 0.021941 23 8 0 -1.848108 -2.290741 0.025036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1965053 0.8773677 0.6575688 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0864236282 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320861716 A.U. after 11 cycles Convg = 0.4247D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598199 -0.000321043 0.000381388 2 6 0.000936785 -0.000441998 -0.000602198 3 6 0.000576662 0.000401647 -0.000397807 4 6 -0.000264130 0.000026787 0.000038425 5 1 0.000463811 0.000127160 -0.000429132 6 1 0.000338370 -0.000061738 -0.000279569 7 1 -0.000065720 0.000047631 -0.000014595 8 1 -0.000259862 -0.000050716 0.000092012 9 6 -0.000307488 0.001017071 0.000204582 10 1 0.000070315 -0.000078661 0.000124040 11 1 0.000213805 -0.000526995 -0.000026442 12 6 -0.000490014 -0.000810394 0.000320195 13 1 0.000102229 0.000055651 0.000161224 14 1 0.000169030 0.000339355 -0.000071634 15 6 -0.000410522 -0.001033686 0.000564230 16 8 -0.000686667 -0.000111142 0.000802655 17 6 -0.000098577 0.001386751 0.000447923 18 6 0.000959532 -0.000388393 -0.000878684 19 6 0.000232799 0.000540942 -0.000579539 20 1 -0.000493875 0.000055277 0.000238334 21 1 -0.000360766 -0.000140421 0.000221693 22 8 -0.000042262 0.000870527 -0.000090969 23 8 0.000014741 -0.000903612 -0.000226132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386751 RMS 0.000476314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000876406 RMS 0.000112146 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00190 0.00489 0.00691 0.00733 0.01766 Eigenvalues --- 0.02000 0.02239 0.02436 0.02520 0.02787 Eigenvalues --- 0.02890 0.03135 0.03181 0.03307 0.03488 Eigenvalues --- 0.03594 0.03662 0.03792 0.03886 0.04161 Eigenvalues --- 0.04409 0.04904 0.05122 0.05772 0.06211 Eigenvalues --- 0.06605 0.06850 0.07137 0.07479 0.07903 Eigenvalues --- 0.08076 0.08390 0.08889 0.08998 0.10353 Eigenvalues --- 0.11244 0.12229 0.12644 0.13463 0.14239 Eigenvalues --- 0.15808 0.16492 0.17892 0.22342 0.24535 Eigenvalues --- 0.26530 0.27700 0.28401 0.28542 0.29269 Eigenvalues --- 0.29654 0.32162 0.32768 0.33311 0.35395 Eigenvalues --- 0.35415 0.36957 0.36969 0.38545 0.42665 Eigenvalues --- 0.45141 1.08899 1.09020 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R29 1 0.28629 0.28277 0.21408 0.20477 0.16833 R24 R16 R10 R5 D204 1 0.15853 0.15520 0.15215 0.14355 0.14198 RFO step: Lambda0=4.768698474D-05 Lambda=-5.85780272D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349714 RMS(Int)= 0.00003485 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60542 -0.00001 0.00000 0.00601 0.00600 2.61141 R2 2.67086 -0.00022 0.00000 -0.00624 -0.00622 2.66464 R3 2.04895 0.00001 0.00000 0.00030 0.00030 2.04925 R4 5.40716 -0.00024 0.00000 -0.00479 -0.00475 5.40240 R5 5.35027 -0.00007 0.00000 -0.02375 -0.02374 5.32653 R6 2.05287 0.00000 0.00000 0.00031 0.00030 2.05317 R7 2.87043 -0.00006 0.00000 0.00181 0.00180 2.87223 R8 5.32173 -0.00021 0.00000 -0.02125 -0.02127 5.30046 R9 4.38141 -0.00011 0.00000 -0.04773 -0.04775 4.33366 R10 4.76590 -0.00007 0.00000 -0.02766 -0.02766 4.73824 R11 2.60489 -0.00016 0.00000 0.00631 0.00631 2.61120 R12 2.05271 -0.00001 0.00000 0.00017 0.00015 2.05286 R13 2.87072 -0.00010 0.00000 0.00213 0.00215 2.87286 R14 5.32981 -0.00034 0.00000 -0.02902 -0.02902 5.30079 R15 4.40344 -0.00009 0.00000 -0.05811 -0.05814 4.34530 R16 4.79556 -0.00010 0.00000 -0.03600 -0.03599 4.75957 R17 2.04900 0.00001 0.00000 0.00038 0.00038 2.04937 R18 5.37304 -0.00019 0.00000 -0.02886 -0.02883 5.34421 R19 5.09594 -0.00008 0.00000 -0.04299 -0.04300 5.05294 R20 5.06866 -0.00007 0.00000 -0.03277 -0.03279 5.03586 R21 2.06778 0.00000 0.00000 -0.00049 -0.00051 2.06727 R22 2.07545 -0.00003 0.00000 -0.00006 -0.00006 2.07539 R23 2.96968 -0.00039 0.00000 -0.00180 -0.00180 2.96788 R24 5.37607 0.00001 0.00000 -0.02733 -0.02733 5.34874 R25 5.21821 -0.00004 0.00000 -0.01107 -0.01106 5.20715 R26 5.29184 0.00002 0.00000 -0.01362 -0.01360 5.27824 R27 2.06802 0.00002 0.00000 -0.00046 -0.00047 2.06755 R28 2.07555 -0.00006 0.00000 0.00004 0.00004 2.07559 R29 5.36400 0.00008 0.00000 -0.02406 -0.02406 5.33994 R30 5.21658 0.00006 0.00000 -0.00877 -0.00875 5.20783 R31 5.27360 0.00004 0.00000 -0.01176 -0.01175 5.26185 R32 2.71291 0.00002 0.00000 -0.00640 -0.00643 2.70648 R33 2.79931 0.00017 0.00000 0.00504 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0.00205 0.35887 D183 -2.24223 0.00017 0.00000 -0.01092 -0.01090 -2.25313 D184 1.25108 0.00001 0.00000 0.00960 0.00959 1.26067 D185 -0.88238 0.00004 0.00000 -0.00387 -0.00386 -0.88624 D186 -1.29283 0.00002 0.00000 -0.00653 -0.00652 -1.29935 D187 -0.90994 0.00005 0.00000 -0.00392 -0.00390 -0.91384 D188 -0.37607 0.00002 0.00000 -0.00111 -0.00111 -0.37718 D189 -0.01195 0.00002 0.00000 0.00070 0.00070 -0.01125 D190 -2.61100 0.00019 0.00000 -0.01227 -0.01225 -2.62325 D191 0.88231 0.00002 0.00000 0.00825 0.00824 0.89055 D192 1.72530 -0.00011 0.00000 0.00747 0.00745 1.73275 D193 1.31485 -0.00012 0.00000 0.00481 0.00480 1.31965 D194 1.69774 -0.00010 0.00000 0.00742 0.00741 1.70515 D195 2.23160 -0.00013 0.00000 0.01023 0.01021 2.24181 D196 2.59573 -0.00013 0.00000 0.01204 0.01202 2.60774 D197 -0.00332 0.00004 0.00000 -0.00093 -0.00093 -0.00426 D198 -2.79320 -0.00013 0.00000 0.01959 0.01956 -2.77364 D199 -1.77697 0.00006 0.00000 -0.01061 -0.01060 -1.78757 D200 -2.18742 0.00005 0.00000 -0.01327 -0.01325 -2.20068 D201 -1.80453 0.00007 0.00000 -0.01066 -0.01064 -1.81517 D202 -1.27066 0.00004 0.00000 -0.00785 -0.00784 -1.27851 D203 -0.90654 0.00004 0.00000 -0.00603 -0.00604 -0.91258 D204 2.77760 0.00021 0.00000 -0.01901 -0.01899 2.75861 D205 -0.01229 0.00004 0.00000 0.00151 0.00151 -0.01078 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.021717 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-5.252906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816627 0.720324 1.442373 2 6 0 -1.275509 1.383560 0.320234 3 6 0 -1.277547 -1.368590 0.340696 4 6 0 -0.816450 -0.689707 1.452380 5 1 0 -0.255727 1.255162 2.200859 6 1 0 -0.253469 -1.214094 2.216689 7 1 0 -1.113481 -2.439749 0.264468 8 1 0 -1.106143 2.452700 0.226850 9 6 0 -2.393571 -0.783056 -0.509488 10 1 0 -2.349139 -1.182140 -1.527078 11 1 0 -3.345137 -1.125270 -0.081044 12 6 0 -2.387908 0.787374 -0.526696 13 1 0 -2.332909 1.164525 -1.552265 14 1 0 -3.339653 1.147363 -0.113211 15 6 0 1.461607 -1.175051 -0.231946 16 8 0 2.030439 -0.013390 0.383028 17 6 0 1.467007 1.154869 -0.221683 18 6 0 0.374796 0.687474 -1.111915 19 6 0 0.369956 -0.694219 -1.114760 20 1 0 -0.041169 1.339665 -1.861825 21 1 0 -0.058939 -1.339289 -1.863337 22 8 0 1.866881 -2.293562 0.009110 23 8 0 1.874694 2.269973 0.031602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381901 0.000000 3 C 2.406180 2.752227 0.000000 4 C 1.410066 2.406434 1.381786 0.000000 5 H 1.084418 2.143173 3.374670 2.158042 0.000000 6 H 2.158398 3.374746 2.142884 1.084480 2.469307 7 H 3.385505 3.827147 1.086329 2.135886 4.258840 8 H 2.135988 1.086493 3.826827 3.385346 2.460492 9 C 2.925177 2.575408 1.520254 2.518918 4.008827 10 H 3.845205 3.338871 2.161400 3.386561 4.921415 11 H 3.481433 3.276982 2.124146 2.989207 4.518627 12 C 2.520049 1.519920 2.575549 2.927113 3.493505 13 H 3.385895 2.161556 3.333731 3.842618 4.290553 14 H 2.994639 2.122346 3.284559 3.491769 3.857090 15 C 3.403843 3.787242 2.805057 2.874380 3.843659 16 O 3.125114 3.589527 3.575072 3.115397 3.184382 17 C 2.858828 2.804883 3.770503 3.379219 2.974321 18 C 2.818680 2.293272 3.011266 3.145045 3.419694 19 C 3.154020 3.013956 2.299434 2.828036 3.896780 20 H 3.450021 2.507370 3.703293 3.962748 4.069224 21 H 3.967848 3.696205 2.518656 3.462623 4.825722 22 O 4.282402 4.846920 3.294382 3.443203 4.680029 23 O 3.410997 3.285242 4.824034 4.245065 3.205342 6 7 8 9 10 6 H 0.000000 7 H 2.460288 0.000000 8 H 4.258156 4.892600 0.000000 9 C 3.492545 2.232100 3.559464 0.000000 10 H 4.290529 2.513577 4.222957 1.093952 0.000000 11 H 3.853034 2.612953 4.231993 1.098249 1.756776 12 C 4.010968 3.558712 2.232501 1.570535 2.209357 13 H 4.918019 4.216434 2.515870 2.210008 2.346857 14 H 4.530942 4.238615 2.609236 2.186006 2.899434 15 C 2.989787 2.911523 4.468156 3.884983 4.024823 16 O 3.165476 3.973098 3.993012 4.578301 4.918860 17 C 3.810207 4.451577 2.916616 4.329255 4.661399 18 C 3.884622 3.726785 2.664864 3.192058 3.329811 19 C 3.428918 2.673898 3.725841 2.830429 2.793126 20 H 4.816745 4.467096 2.595301 3.445077 3.434863 21 H 4.086579 2.617370 4.454739 2.755506 2.320082 22 O 3.245696 2.994852 5.604756 4.549948 4.622765 23 O 4.630594 5.582553 2.992809 5.275590 5.673388 11 12 13 14 15 11 H 0.000000 12 C 2.184743 0.000000 13 H 2.903835 1.094102 0.000000 14 H 2.272867 1.098353 1.756332 0.000000 15 C 4.809370 4.330907 4.649217 5.334773 0.000000 16 O 5.508944 4.581551 4.916468 5.516474 1.432208 17 C 5.326870 3.884386 4.026153 4.807889 2.329949 18 C 4.264580 2.825774 2.784449 3.873763 2.329057 19 C 3.880244 3.185397 3.309354 4.260953 1.484002 20 H 4.490356 2.755863 2.319176 3.738265 3.352408 21 H 3.744525 3.425406 3.396585 4.473193 2.236173 22 O 5.342112 5.280387 5.659902 6.242028 1.213845 23 O 6.227921 4.547480 4.629749 5.335789 3.479697 16 17 18 19 20 16 O 0.000000 17 C 1.431070 0.000000 18 C 2.338209 1.484553 0.000000 19 C 2.337542 2.328139 1.381704 0.000000 20 H 3.340911 2.235802 1.077379 2.205406 0.000000 21 H 3.342105 3.353262 2.204661 1.077235 2.679013 22 O 2.316409 3.479201 3.517043 2.462065 4.510143 23 O 2.315492 1.214009 2.462038 3.516364 2.849750 21 22 23 21 H 0.000000 22 O 2.850522 0.000000 23 O 4.511818 4.563596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.827285 -0.719744 1.434830 2 6 0 1.291971 -1.373082 0.309278 3 6 0 1.266209 1.378824 0.342557 4 6 0 0.812865 0.690151 1.451405 5 1 0 0.272412 -1.263747 2.191229 6 1 0 0.245209 1.205259 2.218561 7 1 0 1.091265 2.448612 0.271440 8 1 0 1.133347 -2.443434 0.211040 9 6 0 2.387430 0.808563 -0.511163 10 1 0 2.338172 1.211905 -1.526850 11 1 0 3.335822 1.158385 -0.081828 12 6 0 2.397626 -0.761748 -0.535681 13 1 0 2.345641 -1.134662 -1.562956 14 1 0 3.353283 -1.114014 -0.124577 15 6 0 -1.471296 1.160265 -0.228971 16 8 0 -2.027878 -0.009935 0.381003 17 6 0 -1.453139 -1.169613 -0.229556 18 6 0 -0.366403 -0.687065 -1.118403 19 6 0 -0.375530 0.694605 -1.114815 20 1 0 0.055547 -1.331522 -1.871647 21 1 0 0.046239 1.347452 -1.860694 22 8 0 -1.887666 2.273488 0.017589 23 8 0 -1.849337 -2.289948 0.018832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2000168 0.8798478 0.6588871 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9803185030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320932116 A.U. after 13 cycles Convg = 0.6536D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340651 -0.001062383 0.000922020 2 6 0.001573619 -0.000732353 -0.001877534 3 6 0.000927107 0.000621959 -0.001431349 4 6 -0.000175056 0.000762605 0.000605595 5 1 0.000239746 0.000207761 -0.000454278 6 1 0.000129695 -0.000103211 -0.000346402 7 1 0.000124158 0.000103639 -0.000094333 8 1 -0.000119272 -0.000165837 0.000077810 9 6 -0.000314095 0.000779755 -0.000076826 10 1 0.000208431 -0.000099429 -0.000165001 11 1 0.000434086 -0.000286095 0.000525196 12 6 -0.000562055 -0.000471191 0.000104602 13 1 0.000293241 0.000066991 -0.000096960 14 1 0.000313376 0.000010738 0.000434530 15 6 -0.002214791 -0.000754997 -0.001388971 16 8 0.000801378 -0.000139089 0.002268797 17 6 -0.001841447 0.001186461 -0.001557919 18 6 0.000322007 0.000470375 0.000934404 19 6 -0.000393462 -0.000233893 0.001172943 20 1 -0.000193630 0.000053153 -0.000015282 21 1 -0.000067609 -0.000192360 -0.000047437 22 8 0.000409383 -0.000186948 0.000298219 23 8 0.000445840 0.000164350 0.000208176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268797 RMS 0.000757443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001175202 RMS 0.000164547 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00543 0.00546 0.00698 0.00741 0.01725 Eigenvalues --- 0.01992 0.02226 0.02369 0.02471 0.02778 Eigenvalues --- 0.02877 0.03135 0.03177 0.03321 0.03499 Eigenvalues --- 0.03586 0.03663 0.03802 0.03896 0.04129 Eigenvalues --- 0.04337 0.04903 0.05068 0.05751 0.06194 Eigenvalues --- 0.06598 0.06824 0.07095 0.07447 0.07836 Eigenvalues --- 0.08067 0.08355 0.08777 0.08997 0.10344 Eigenvalues --- 0.11281 0.12274 0.12681 0.13428 0.14276 Eigenvalues --- 0.15714 0.16475 0.17867 0.22258 0.24414 Eigenvalues --- 0.26418 0.27596 0.28274 0.28435 0.29157 Eigenvalues --- 0.29541 0.32057 0.32708 0.33213 0.35394 Eigenvalues --- 0.35413 0.36957 0.36976 0.38265 0.42663 Eigenvalues --- 0.45020 1.08701 1.09013 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.33328 0.29960 0.24925 0.21236 0.19867 R10 R14 R24 R18 R29 1 0.16998 0.16941 0.15982 0.15610 0.14696 RFO step: Lambda0=1.599448307D-04 Lambda=-1.09479349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412370 RMS(Int)= 0.00005821 Iteration 2 RMS(Cart)= 0.00003530 RMS(Int)= 0.00003543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 0.00034 0.00000 -0.00516 -0.00518 2.60624 R2 2.66464 -0.00055 0.00000 0.00461 0.00464 2.66928 R3 2.04925 -0.00009 0.00000 -0.00036 -0.00036 2.04890 R4 5.40240 -0.00014 0.00000 -0.00667 -0.00665 5.39576 R5 5.32653 -0.00007 0.00000 0.02709 0.02708 5.35361 R6 2.05317 0.00003 0.00000 -0.00050 -0.00052 2.05266 R7 2.87223 -0.00032 0.00000 -0.00234 -0.00239 2.86985 R8 5.30046 -0.00062 0.00000 0.01208 0.01206 5.31252 R9 4.33366 -0.00043 0.00000 0.05020 0.05018 4.38383 R10 4.73824 -0.00019 0.00000 0.02571 0.02572 4.76397 R11 2.61120 0.00024 0.00000 -0.00548 -0.00548 2.60572 R12 2.05286 0.00006 0.00000 -0.00028 -0.00029 2.05257 R13 2.87286 -0.00041 0.00000 -0.00284 -0.00287 2.87000 R14 5.30079 -0.00069 0.00000 0.01125 0.01122 5.31201 R15 4.34530 -0.00034 0.00000 0.04960 0.04957 4.39487 R16 4.75957 -0.00018 0.00000 0.02648 0.02649 4.78606 R17 2.04937 -0.00012 0.00000 -0.00048 -0.00048 2.04889 R18 5.34421 -0.00014 0.00000 0.02513 0.02513 5.36935 R19 5.05294 -0.00034 0.00000 0.03534 0.03533 5.08826 R20 5.03586 -0.00037 0.00000 0.03812 0.03812 5.07398 R21 2.06727 0.00021 0.00000 0.00093 0.00089 2.06817 R22 2.07539 -0.00008 0.00000 -0.00020 -0.00020 2.07519 R23 2.96788 -0.00060 0.00000 -0.00188 -0.00190 2.96598 R24 5.34874 -0.00015 0.00000 0.02932 0.02934 5.37808 R25 5.20715 0.00000 0.00000 0.01153 0.01156 5.21871 R26 5.27824 -0.00008 0.00000 0.00964 0.00966 5.28790 R27 2.06755 0.00020 0.00000 0.00080 0.00075 2.06830 R28 2.07559 -0.00010 0.00000 -0.00031 -0.00031 2.07527 R29 5.33994 -0.00007 0.00000 0.03206 0.03208 5.37202 R30 5.20783 0.00013 0.00000 0.01287 0.01290 5.22072 R31 5.26185 -0.00006 0.00000 0.01093 0.01095 5.27280 R32 2.70648 0.00108 0.00000 0.00915 0.00909 2.71557 R33 2.80436 -0.00043 0.00000 -0.00652 -0.00648 2.79788 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D182 0.35887 0.00006 0.00000 -0.00111 -0.00114 0.35773 D183 -2.25313 0.00012 0.00000 0.01629 0.01629 -2.23683 D184 1.26067 0.00009 0.00000 -0.00946 -0.00948 1.25119 D185 -0.88624 0.00006 0.00000 0.00512 0.00513 -0.88111 D186 -1.29935 -0.00002 0.00000 0.00710 0.00712 -1.29223 D187 -0.91384 0.00007 0.00000 0.00546 0.00548 -0.90836 D188 -0.37718 -0.00003 0.00000 0.00181 0.00183 -0.37534 D189 -0.01125 0.00002 0.00000 0.00053 0.00053 -0.01072 D190 -2.62325 0.00008 0.00000 0.01794 0.01797 -2.60528 D191 0.89055 0.00005 0.00000 -0.00781 -0.00781 0.88274 D192 1.73275 0.00001 0.00000 -0.01337 -0.01339 1.71936 D193 1.31965 -0.00007 0.00000 -0.01139 -0.01140 1.30824 D194 1.70515 0.00002 0.00000 -0.01302 -0.01304 1.69211 D195 2.24181 -0.00008 0.00000 -0.01667 -0.01669 2.22513 D196 2.60774 -0.00003 0.00000 -0.01795 -0.01799 2.58975 D197 -0.00426 0.00003 0.00000 -0.00055 -0.00056 -0.00481 D198 -2.77364 0.00000 0.00000 -0.02630 -0.02633 -2.79997 D199 -1.78757 0.00006 0.00000 0.01481 0.01482 -1.77275 D200 -2.20068 -0.00002 0.00000 0.01680 0.01681 -2.18387 D201 -1.81517 0.00007 0.00000 0.01516 0.01517 -1.80000 D202 -1.27851 -0.00003 0.00000 0.01151 0.01152 -1.26698 D203 -0.91258 0.00002 0.00000 0.01023 0.01022 -0.90236 D204 2.75861 0.00008 0.00000 0.02763 0.02766 2.78626 D205 -0.01078 0.00005 0.00000 0.00188 0.00188 -0.00890 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.023037 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy= 2.746218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815210 0.721825 1.441579 2 6 0 -1.283126 1.385164 0.326627 3 6 0 -1.285655 -1.369840 0.347522 4 6 0 -0.814865 -0.690662 1.451337 5 1 0 -0.245366 1.256710 2.193064 6 1 0 -0.242324 -1.214457 2.208556 7 1 0 -1.119016 -2.440227 0.268303 8 1 0 -1.112346 2.453620 0.231175 9 6 0 -2.395194 -0.782373 -0.507095 10 1 0 -2.345030 -1.180567 -1.525276 11 1 0 -3.347253 -1.127508 -0.082378 12 6 0 -2.389973 0.787055 -0.523948 13 1 0 -2.328710 1.163671 -1.549781 14 1 0 -3.343225 1.147556 -0.114848 15 6 0 1.458030 -1.176009 -0.232402 16 8 0 2.024539 -0.013921 0.395007 17 6 0 1.464474 1.155403 -0.222107 18 6 0 0.386987 0.685447 -1.123442 19 6 0 0.381189 -0.692266 -1.125995 20 1 0 -0.039054 1.340002 -1.865540 21 1 0 -0.057152 -1.339730 -1.867048 22 8 0 1.860941 -2.294858 0.013330 23 8 0 1.869339 2.270834 0.036403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379160 0.000000 3 C 2.406936 2.755084 0.000000 4 C 1.412520 2.406927 1.378889 0.000000 5 H 1.084230 2.139401 3.374461 2.160265 0.000000 6 H 2.160009 3.373864 2.139190 1.084226 2.471217 7 H 3.386362 3.829354 1.086174 2.133790 4.258558 8 H 2.133654 1.086220 3.829154 3.385823 2.456269 9 C 2.925113 2.574880 1.518737 2.518195 4.008800 10 H 3.842092 3.337688 2.159970 3.382549 4.916804 11 H 3.486218 3.277411 2.119841 2.992675 4.525907 12 C 2.519411 1.518658 2.575106 2.926835 3.493146 13 H 3.381441 2.159447 3.332626 3.838878 4.284608 14 H 2.999095 2.120228 3.284001 3.496367 3.864596 15 C 3.401706 3.792895 2.810994 2.869946 3.834392 16 O 3.114613 3.592042 3.577451 3.104196 3.162275 17 C 2.855311 2.811264 3.776843 3.376945 2.960890 18 C 2.833008 2.319823 3.030787 3.157152 3.424241 19 C 3.165985 3.032453 2.325667 2.841336 3.899645 20 H 3.452767 2.520982 3.714149 3.965748 4.064698 21 H 3.971356 3.706787 2.532676 3.465126 4.823011 22 O 4.278091 4.850348 3.296728 3.435295 4.669197 23 O 3.403050 3.287350 4.827554 4.239981 3.186159 6 7 8 9 10 6 H 0.000000 7 H 2.456763 0.000000 8 H 4.256966 4.893993 0.000000 9 C 3.492321 2.231222 3.558426 0.000000 10 H 4.285327 2.511330 4.220420 1.094426 0.000000 11 H 3.859601 2.609837 4.232919 1.098143 1.757618 12 C 4.010614 3.557857 2.231587 1.569527 2.208215 13 H 4.912596 4.213890 2.513029 2.208779 2.344423 14 H 4.537940 4.238644 2.608133 2.185692 2.899286 15 C 2.975056 2.913781 4.471682 3.883006 4.016815 16 O 3.141483 3.973028 3.994453 4.575844 4.913418 17 C 3.799674 4.454602 2.920760 4.328191 4.654818 18 C 3.886885 3.738293 2.685037 3.205450 3.332775 19 C 3.432300 2.692592 3.737534 2.845955 2.798237 20 H 4.812987 4.473225 2.605440 3.449819 3.433158 21 H 4.081732 2.626475 4.461556 2.761622 2.318733 22 O 3.226455 2.994376 5.606776 4.546772 4.615100 23 O 4.617858 5.583738 2.993625 5.272921 5.666737 11 12 13 14 15 11 H 0.000000 12 C 2.185616 0.000000 13 H 2.905202 1.094498 0.000000 14 H 2.275299 1.098187 1.757423 0.000000 15 C 4.807869 4.329635 4.642088 5.335243 0.000000 16 O 5.506734 4.579734 4.911181 5.515603 1.437019 17 C 5.327657 3.883755 4.018835 4.808902 2.331443 18 C 4.279622 2.842749 2.790246 3.891695 2.325102 19 C 3.896133 3.198467 3.311744 4.275351 1.480575 20 H 4.495826 2.762687 2.318043 3.744263 3.352419 21 H 3.748980 3.430624 3.395239 4.478289 2.234871 22 O 5.338273 5.277985 5.653133 6.240993 1.214309 23 O 6.227010 4.545033 4.622272 5.334365 3.481688 16 17 18 19 20 16 O 0.000000 17 C 1.435904 0.000000 18 C 2.340167 1.481298 0.000000 19 C 2.339701 2.324737 1.377728 0.000000 20 H 3.346879 2.235072 1.077341 2.203099 0.000000 21 H 3.347850 3.353635 2.202623 1.077270 2.679794 22 O 2.318429 3.480936 3.513831 2.460900 4.511357 23 O 2.317928 1.214466 2.460906 3.513647 2.850578 21 22 23 21 H 0.000000 22 O 2.850820 0.000000 23 O 4.513387 4.565758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.825038 -0.721443 1.432548 2 6 0 1.298580 -1.374600 0.313966 3 6 0 1.273018 1.380154 0.348138 4 6 0 0.810289 0.690904 1.449115 5 1 0 0.261434 -1.265725 2.181989 6 1 0 0.233193 1.205179 2.209395 7 1 0 1.095386 2.449153 0.274237 8 1 0 1.138615 -2.444272 0.213529 9 6 0 2.387636 0.808162 -0.510358 10 1 0 2.332391 1.210716 -1.526560 11 1 0 3.336549 1.160951 -0.084891 12 6 0 2.398413 -0.761138 -0.534771 13 1 0 2.339967 -1.133422 -1.562348 14 1 0 3.355703 -1.113853 -0.128322 15 6 0 -1.469126 1.161116 -0.230098 16 8 0 -2.023119 -0.009699 0.392242 17 6 0 -1.451771 -1.170263 -0.231034 18 6 0 -0.380039 -0.685002 -1.131120 19 6 0 -0.388302 0.692695 -1.127039 20 1 0 0.051914 -1.331597 -1.876771 21 1 0 0.042667 1.348156 -1.865380 22 8 0 -1.883187 2.274599 0.021408 23 8 0 -1.844973 -2.290999 0.022482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1973144 0.8793546 0.6589721 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5613568391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320923668 A.U. after 13 cycles Convg = 0.6185D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228177 0.000251246 -0.000162529 2 6 0.000479176 -0.000160701 0.000167358 3 6 0.000284481 0.000077157 0.000281113 4 6 -0.000080605 -0.000488505 -0.000162720 5 1 0.000300828 0.000065884 -0.000249296 6 1 0.000172319 -0.000068525 -0.000123225 7 1 0.000083392 -0.000002555 -0.000063810 8 1 -0.000092418 0.000016200 0.000023879 9 6 -0.000089100 0.000271431 -0.000534203 10 1 -0.000024581 -0.000093400 0.000117406 11 1 0.000103877 -0.000085974 0.000271603 12 6 -0.000161464 -0.000220581 -0.000443882 13 1 -0.000048789 0.000040521 0.000103780 14 1 0.000144632 0.000061143 0.000290102 15 6 0.000426866 -0.000678985 0.001293966 16 8 -0.001576795 -0.000026280 -0.000590901 17 6 0.000564368 0.000976217 0.001110973 18 6 0.000326574 -0.000407385 -0.000615178 19 6 -0.000153530 0.000615707 -0.000470354 20 1 -0.000168211 0.000032524 0.000161851 21 1 -0.000070080 -0.000098047 0.000145386 22 8 -0.000163314 0.000262710 -0.000221488 23 8 -0.000029449 -0.000339801 -0.000329831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576795 RMS 0.000405800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000471003 RMS 0.000091510 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00560 0.00534 0.00602 0.00734 0.01730 Eigenvalues --- 0.02000 0.02227 0.02330 0.02489 0.02789 Eigenvalues --- 0.02902 0.03149 0.03200 0.03312 0.03491 Eigenvalues --- 0.03569 0.03648 0.03795 0.03894 0.04108 Eigenvalues --- 0.04344 0.04897 0.05065 0.05768 0.06199 Eigenvalues --- 0.06606 0.06832 0.07127 0.07449 0.07861 Eigenvalues --- 0.08077 0.08381 0.08792 0.09099 0.10400 Eigenvalues --- 0.11223 0.12225 0.12639 0.13431 0.14211 Eigenvalues --- 0.15793 0.16476 0.17880 0.22332 0.24517 Eigenvalues --- 0.26550 0.27693 0.28387 0.28542 0.29276 Eigenvalues --- 0.29647 0.32136 0.32758 0.33317 0.35394 Eigenvalues --- 0.35412 0.36957 0.36976 0.38354 0.42644 Eigenvalues --- 0.45031 1.08680 1.09013 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.32563 0.30034 0.24259 0.21592 0.19145 R10 R24 R14 R18 R29 1 0.16865 0.15861 0.15465 0.15066 0.15007 RFO step: Lambda0=9.880052527D-07 Lambda=-4.76163201D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242958 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60624 -0.00014 0.00000 0.00063 0.00063 2.60686 R2 2.66928 0.00024 0.00000 -0.00033 -0.00033 2.66894 R3 2.04890 0.00002 0.00000 0.00002 0.00002 2.04892 R4 5.39576 -0.00023 0.00000 -0.01417 -0.01416 5.38159 R5 5.35361 -0.00011 0.00000 -0.00251 -0.00250 5.35110 R6 2.05266 0.00003 0.00000 -0.00006 -0.00006 2.05260 R7 2.86985 0.00009 0.00000 0.00038 0.00038 2.87023 R8 5.31252 -0.00014 0.00000 -0.01169 -0.01169 5.30083 R9 4.38383 -0.00004 0.00000 -0.00322 -0.00322 4.38062 R10 4.76397 0.00000 0.00000 -0.00409 -0.00408 4.75988 R11 2.60572 -0.00027 0.00000 0.00073 0.00072 2.60644 R12 2.05257 -0.00001 0.00000 -0.00011 -0.00011 2.05246 R13 2.87000 0.00010 0.00000 0.00066 0.00066 2.87066 R14 5.31201 -0.00024 0.00000 -0.02028 -0.02027 5.29174 R15 4.39487 -0.00001 0.00000 -0.01373 -0.01372 4.38115 R16 4.78606 -0.00002 0.00000 -0.01141 -0.01141 4.77466 R17 2.04889 0.00004 0.00000 0.00007 0.00007 2.04896 R18 5.36935 -0.00019 0.00000 -0.00851 -0.00850 5.36085 R19 5.08826 0.00001 0.00000 -0.01167 -0.01167 5.07659 R20 5.07398 0.00001 0.00000 0.00127 0.00127 5.07526 R21 2.06817 -0.00004 0.00000 0.00004 0.00004 2.06821 R22 2.07519 0.00004 0.00000 0.00004 0.00004 2.07523 R23 2.96598 0.00001 0.00000 -0.00211 -0.00211 2.96386 R24 5.37808 -0.00003 0.00000 -0.00436 -0.00436 5.37371 R25 5.21871 -0.00005 0.00000 -0.00257 -0.00257 5.21614 R26 5.28790 0.00001 0.00000 -0.00516 -0.00517 5.28274 R27 2.06830 -0.00001 0.00000 0.00003 0.00003 2.06833 R28 2.07527 0.00000 0.00000 -0.00006 -0.00006 2.07521 R29 5.37202 0.00001 0.00000 0.00110 0.00110 5.37312 R30 5.22072 0.00002 0.00000 0.00061 0.00062 5.22134 R31 5.27280 0.00002 0.00000 -0.00159 -0.00160 5.27120 R32 2.71557 -0.00031 0.00000 -0.00045 -0.00045 2.71512 R33 2.79788 0.00025 0.00000 0.00055 0.00054 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0.00108 0.35881 D183 -2.23683 0.00013 0.00000 0.00380 0.00380 -2.23303 D184 1.25119 0.00002 0.00000 0.00187 0.00187 1.25307 D185 -0.88111 -0.00001 0.00000 0.00018 0.00018 -0.88094 D186 -1.29223 0.00001 0.00000 -0.00068 -0.00068 -1.29290 D187 -0.90836 -0.00002 0.00000 0.00038 0.00038 -0.90798 D188 -0.37534 0.00002 0.00000 0.00057 0.00057 -0.37477 D189 -0.01072 0.00001 0.00000 0.00119 0.00119 -0.00952 D190 -2.60528 0.00014 0.00000 0.00391 0.00391 -2.60137 D191 0.88274 0.00003 0.00000 0.00199 0.00199 0.88473 D192 1.71936 -0.00011 0.00000 -0.00491 -0.00491 1.71445 D193 1.30824 -0.00009 0.00000 -0.00576 -0.00576 1.30248 D194 1.69211 -0.00012 0.00000 -0.00470 -0.00470 1.68741 D195 2.22513 -0.00008 0.00000 -0.00451 -0.00451 2.22061 D196 2.58975 -0.00009 0.00000 -0.00389 -0.00389 2.58586 D197 -0.00481 0.00004 0.00000 -0.00117 -0.00117 -0.00598 D198 -2.79997 -0.00007 0.00000 -0.00309 -0.00310 -2.80307 D199 -1.77275 -0.00002 0.00000 0.00145 0.00145 -1.77130 D200 -2.18387 0.00001 0.00000 0.00060 0.00060 -2.18327 D201 -1.80000 -0.00002 0.00000 0.00166 0.00166 -1.79834 D202 -1.26698 0.00002 0.00000 0.00185 0.00185 -1.26514 D203 -0.90236 0.00001 0.00000 0.00247 0.00247 -0.89989 D204 2.78626 0.00014 0.00000 0.00519 0.00519 2.79145 D205 -0.00890 0.00003 0.00000 0.00326 0.00326 -0.00563 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.021183 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-2.344281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812746 0.722216 1.440421 2 6 0 -1.281585 1.385067 0.325155 3 6 0 -1.281452 -1.368322 0.344253 4 6 0 -0.810979 -0.690099 1.449267 5 1 0 -0.239426 1.257561 2.188949 6 1 0 -0.234489 -1.214281 2.203269 7 1 0 -1.115868 -2.438803 0.264893 8 1 0 -1.113398 2.453959 0.230342 9 6 0 -2.394686 -0.781502 -0.506617 10 1 0 -2.344553 -1.178668 -1.525226 11 1 0 -3.344938 -1.132041 -0.082230 12 6 0 -2.390519 0.786815 -0.522961 13 1 0 -2.328641 1.162912 -1.548964 14 1 0 -3.342892 1.150862 -0.115039 15 6 0 1.453017 -1.177600 -0.228284 16 8 0 2.013330 -0.014764 0.402743 17 6 0 1.460615 1.155705 -0.219089 18 6 0 0.386613 0.685481 -1.124460 19 6 0 0.379333 -0.693160 -1.125765 20 1 0 -0.040151 1.340150 -1.866028 21 1 0 -0.058815 -1.340904 -1.866701 22 8 0 1.856818 -2.296089 0.016588 23 8 0 1.867414 2.270372 0.038525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379493 0.000000 3 C 2.406579 2.753455 0.000000 4 C 1.412344 2.406536 1.379271 0.000000 5 H 1.084243 2.139178 3.374016 2.160366 0.000000 6 H 2.160171 3.373475 2.139112 1.084263 2.471888 7 H 3.386118 3.827934 1.086115 2.133932 4.258315 8 H 2.133921 1.086189 3.827669 3.385608 2.455878 9 C 2.924835 2.573880 1.519087 2.518326 4.008616 10 H 3.841205 3.335648 2.158958 3.382034 4.915472 11 H 3.488371 3.280125 2.120304 2.993617 4.529090 12 C 2.519606 1.518862 2.574238 2.926757 3.493317 13 H 3.380618 2.158240 3.329868 3.837492 4.283196 14 H 3.000805 2.120756 3.287365 3.499539 3.866684 15 C 3.395226 3.788351 2.800267 2.859635 3.825884 16 O 3.099455 3.580784 3.562462 3.086748 3.143923 17 C 2.847816 2.805080 3.769218 3.369057 2.949434 18 C 2.831683 2.318122 3.026164 3.154445 3.420216 19 C 3.163804 3.030321 2.318406 2.836837 3.895575 20 H 3.451283 2.518821 3.709716 3.963240 4.060711 21 H 3.970130 3.705444 2.526640 3.461928 4.820055 22 O 4.273644 4.847236 3.288899 3.427669 4.662812 23 O 3.397847 3.283614 4.821714 4.234192 3.176301 6 7 8 9 10 6 H 0.000000 7 H 2.456335 0.000000 8 H 4.256866 4.892885 0.000000 9 C 3.492453 2.230975 3.557108 0.000000 10 H 4.284309 2.510405 4.218263 1.094448 0.000000 11 H 3.860720 2.607082 4.235194 1.098163 1.756469 12 C 4.010633 3.556693 2.231115 1.568408 2.206756 13 H 4.910781 4.211087 2.511881 2.207170 2.341755 14 H 4.542094 4.241425 2.605378 2.187799 2.900349 15 C 2.959978 2.903967 4.470464 3.878038 4.012929 16 O 3.119844 3.960663 3.987574 4.565679 4.905393 17 C 3.789199 4.448932 2.917704 4.324210 4.651301 18 C 3.881835 3.734823 2.685710 3.204590 3.330906 19 C 3.425027 2.686415 3.737865 2.843647 2.795503 20 H 4.808540 4.469729 2.605226 3.448658 3.430869 21 H 4.075727 2.620389 4.462143 2.760263 2.316792 22 O 3.213323 2.986450 5.606321 4.543457 4.612736 23 O 4.609438 5.579207 2.992615 5.270353 5.664085 11 12 13 14 15 11 H 0.000000 12 C 2.187960 0.000000 13 H 2.907057 1.094513 0.000000 14 H 2.283140 1.098156 1.756414 0.000000 15 C 4.800394 4.326492 4.639303 5.332477 0.000000 16 O 5.494956 4.570924 4.903957 5.505987 1.436779 17 C 5.324083 3.880677 4.015855 4.804637 2.333336 18 C 4.279498 2.843331 2.789400 3.891622 2.326246 19 C 3.892529 3.197777 3.310170 4.275155 1.480862 20 H 4.496141 2.763013 2.317139 3.742980 3.354224 21 H 3.745206 3.430695 3.394432 4.479105 2.235333 22 O 5.331327 5.275915 5.650992 6.239854 1.214098 23 O 6.225722 4.543810 4.620982 5.331433 3.483019 16 17 18 19 20 16 O 0.000000 17 C 1.436024 0.000000 18 C 2.338567 1.481313 0.000000 19 C 2.338056 2.325841 1.378661 0.000000 20 H 3.346624 2.235784 1.077331 2.204156 0.000000 21 H 3.347059 3.355049 2.203535 1.077279 2.681119 22 O 2.319063 3.482442 3.514719 2.461161 4.512756 23 O 2.318575 1.214221 2.461135 3.514610 2.851568 21 22 23 21 H 0.000000 22 O 2.851106 0.000000 23 O 4.514594 4.566526 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.818850 -0.721444 1.432134 2 6 0 1.296366 -1.373523 0.314201 3 6 0 1.265578 1.379566 0.346864 4 6 0 0.801360 0.690703 1.447936 5 1 0 0.250628 -1.266822 2.177298 6 1 0 0.218174 1.204711 2.203790 7 1 0 1.088189 2.448519 0.272573 8 1 0 1.140194 -2.443738 0.213913 9 6 0 2.386286 0.809372 -0.505495 10 1 0 2.332953 1.210984 -1.522196 11 1 0 3.332073 1.168354 -0.078200 12 6 0 2.399587 -0.758794 -0.529572 13 1 0 2.343122 -1.130483 -1.557491 14 1 0 3.355463 -1.114241 -0.122259 15 6 0 -1.465915 1.161282 -0.230019 16 8 0 -2.014009 -0.010816 0.394570 17 6 0 -1.447565 -1.171980 -0.232329 18 6 0 -0.377781 -0.685376 -1.134031 19 6 0 -0.385837 0.693250 -1.128535 20 1 0 0.057125 -1.331587 -1.878283 21 1 0 0.045961 1.349479 -1.865722 22 8 0 -1.882427 2.273988 0.019856 23 8 0 -1.842246 -2.292361 0.019280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974582 0.8821784 0.6604124 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1041926886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320954059 A.U. after 12 cycles Convg = 0.5437D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058614 0.000069806 -0.000254374 2 6 0.000161334 -0.000243404 0.000262286 3 6 -0.000069367 0.000155504 0.000308662 4 6 0.000082456 -0.000290085 -0.000076319 5 1 0.000133428 0.000011475 -0.000099981 6 1 0.000014981 -0.000001791 -0.000005242 7 1 0.000176663 -0.000035600 -0.000088810 8 1 0.000043843 0.000018129 -0.000015699 9 6 0.000010921 -0.000285569 -0.000711685 10 1 -0.000041760 -0.000055871 0.000038196 11 1 0.000063818 0.000269920 0.000450126 12 6 0.000012505 0.000213874 -0.000700860 13 1 -0.000090055 0.000024845 0.000030225 14 1 0.000084766 -0.000238457 0.000476175 15 6 0.000159852 0.000144521 0.000559145 16 8 -0.000730633 -0.000046885 -0.000089567 17 6 0.000193092 0.000185389 0.000426114 18 6 -0.000086533 -0.000556139 -0.000231307 19 6 -0.000360539 0.000768068 -0.000206227 20 1 0.000044121 -0.000037240 0.000005188 21 1 0.000094802 -0.000023758 -0.000022190 22 8 -0.000065795 0.000082093 0.000039939 23 8 0.000109486 -0.000128826 -0.000093796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768068 RMS 0.000257729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418262 RMS 0.000057890 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00543 0.00499 0.00607 0.00742 0.01712 Eigenvalues --- 0.02001 0.02217 0.02300 0.02493 0.02796 Eigenvalues --- 0.02902 0.03152 0.03217 0.03315 0.03490 Eigenvalues --- 0.03564 0.03651 0.03798 0.03898 0.04101 Eigenvalues --- 0.04323 0.04893 0.05051 0.05771 0.06196 Eigenvalues --- 0.06605 0.06832 0.07116 0.07435 0.07839 Eigenvalues --- 0.08080 0.08375 0.08765 0.09153 0.10418 Eigenvalues --- 0.11205 0.12220 0.12623 0.13404 0.14182 Eigenvalues --- 0.15777 0.16425 0.17886 0.22324 0.24519 Eigenvalues --- 0.26553 0.27672 0.28365 0.28535 0.29268 Eigenvalues --- 0.29630 0.32112 0.32740 0.33304 0.35394 Eigenvalues --- 0.35412 0.36957 0.36976 0.38304 0.42648 Eigenvalues --- 0.45041 1.08637 1.09012 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.31561 0.30413 0.23376 0.22126 0.18317 R10 R24 R29 R18 R14 1 0.16977 0.15740 0.15448 0.14734 0.14342 RFO step: Lambda0=7.895030062D-08 Lambda=-2.01851371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184958 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60686 -0.00011 0.00000 -0.00015 -0.00015 2.60672 R2 2.66894 -0.00002 0.00000 -0.00022 -0.00023 2.66872 R3 2.04892 0.00001 0.00000 0.00003 0.00003 2.04895 R4 5.38159 -0.00017 0.00000 -0.01196 -0.01196 5.36963 R5 5.35110 -0.00009 0.00000 -0.00207 -0.00206 5.34904 R6 2.05260 0.00004 0.00000 0.00006 0.00006 2.05266 R7 2.87023 0.00004 0.00000 0.00039 0.00039 2.87062 R8 5.30083 -0.00005 0.00000 -0.00804 -0.00804 5.29279 R9 4.38062 -0.00004 0.00000 -0.00107 -0.00107 4.37955 R10 4.75988 0.00003 0.00000 -0.00102 -0.00102 4.75886 R11 2.60644 -0.00015 0.00000 0.00006 0.00005 2.60650 R12 2.05246 0.00003 0.00000 0.00004 0.00004 2.05250 R13 2.87066 0.00002 0.00000 0.00046 0.00046 2.87111 R14 5.29174 -0.00013 0.00000 -0.01369 -0.01369 5.27805 R15 4.38115 0.00001 0.00000 -0.00771 -0.00770 4.37345 R16 4.77466 0.00003 0.00000 -0.00566 -0.00566 4.76900 R17 2.04896 0.00001 0.00000 0.00002 0.00002 2.04898 R18 5.36085 -0.00010 0.00000 -0.00526 -0.00526 5.35559 R19 5.07659 0.00001 0.00000 -0.00788 -0.00788 5.06870 R20 5.07526 -0.00002 0.00000 0.00102 0.00102 5.07628 R21 2.06821 -0.00001 0.00000 0.00000 0.00000 2.06821 R22 2.07523 0.00003 0.00000 0.00010 0.00010 2.07533 R23 2.96386 -0.00008 0.00000 -0.00131 -0.00131 2.96256 R24 5.37371 -0.00005 0.00000 -0.00366 -0.00365 5.37006 R25 5.21614 -0.00006 0.00000 -0.00160 -0.00160 5.21454 R26 5.28274 0.00001 0.00000 -0.00292 -0.00292 5.27981 R27 2.06833 0.00002 0.00000 0.00001 0.00000 2.06833 R28 2.07521 0.00003 0.00000 0.00009 0.00009 2.07530 R29 5.37312 -0.00003 0.00000 -0.00002 -0.00002 5.37310 R30 5.22134 0.00000 0.00000 0.00043 0.00044 5.22177 R31 5.27120 0.00002 0.00000 0.00004 0.00004 5.27124 R32 2.71512 -0.00034 0.00000 -0.00140 -0.00140 2.71372 R33 2.79842 0.00019 0.00000 0.00095 0.00095 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0.00000 0.00075 0.00075 0.35956 D183 -2.23303 0.00009 0.00000 0.00341 0.00341 -2.22962 D184 1.25307 0.00004 0.00000 0.00191 0.00191 1.25498 D185 -0.88094 -0.00002 0.00000 0.00004 0.00004 -0.88090 D186 -1.29290 -0.00001 0.00000 -0.00047 -0.00047 -1.29338 D187 -0.90798 -0.00003 0.00000 0.00001 0.00000 -0.90797 D188 -0.37477 0.00001 0.00000 0.00050 0.00050 -0.37427 D189 -0.00952 0.00001 0.00000 0.00089 0.00089 -0.00863 D190 -2.60137 0.00009 0.00000 0.00355 0.00355 -2.59782 D191 0.88473 0.00004 0.00000 0.00205 0.00205 0.88678 D192 1.71445 -0.00007 0.00000 -0.00410 -0.00410 1.71035 D193 1.30248 -0.00006 0.00000 -0.00461 -0.00461 1.29787 D194 1.68741 -0.00008 0.00000 -0.00413 -0.00413 1.68327 D195 2.22061 -0.00004 0.00000 -0.00364 -0.00364 2.21697 D196 2.58586 -0.00004 0.00000 -0.00325 -0.00325 2.58261 D197 -0.00598 0.00004 0.00000 -0.00059 -0.00058 -0.00657 D198 -2.80307 -0.00001 0.00000 -0.00209 -0.00209 -2.80516 D199 -1.77130 -0.00004 0.00000 0.00037 0.00037 -1.77093 D200 -2.18327 -0.00004 0.00000 -0.00014 -0.00014 -2.18341 D201 -1.79834 -0.00005 0.00000 0.00034 0.00034 -1.79800 D202 -1.26514 -0.00002 0.00000 0.00083 0.00083 -1.26430 D203 -0.89989 -0.00001 0.00000 0.00122 0.00123 -0.89866 D204 2.79145 0.00007 0.00000 0.00389 0.00389 2.79534 D205 -0.00563 0.00002 0.00000 0.00238 0.00238 -0.00325 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016348 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-1.006253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810407 0.722249 1.439108 2 6 0 -1.280686 1.384865 0.324406 3 6 0 -1.278970 -1.367373 0.342223 4 6 0 -0.808146 -0.689947 1.447613 5 1 0 -0.234393 1.257464 2.185678 6 1 0 -0.229011 -1.214053 2.199649 7 1 0 -1.113088 -2.437784 0.262254 8 1 0 -1.113630 2.453995 0.229881 9 6 0 -2.394157 -0.781044 -0.506855 10 1 0 -2.344667 -1.177894 -1.525617 11 1 0 -3.343308 -1.133577 -0.081522 12 6 0 -2.390654 0.786590 -0.522706 13 1 0 -2.329391 1.162956 -1.548649 14 1 0 -3.342377 1.151629 -0.114029 15 6 0 1.449214 -1.177310 -0.225117 16 8 0 2.004679 -0.015062 0.409582 17 6 0 1.457691 1.154998 -0.216944 18 6 0 0.386100 0.685203 -1.125895 19 6 0 0.377816 -0.693257 -1.126364 20 1 0 -0.040798 1.340184 -1.867037 21 1 0 -0.059692 -1.341539 -1.867184 22 8 0 1.853448 -2.295376 0.020445 23 8 0 1.866428 2.268953 0.040122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379415 0.000000 3 C 2.406081 2.752296 0.000000 4 C 1.412223 2.406187 1.379299 0.000000 5 H 1.084257 2.138994 3.373312 2.160172 0.000000 6 H 2.160026 3.372972 2.139148 1.084271 2.471563 7 H 3.385619 3.826827 1.086136 2.133776 4.257526 8 H 2.133804 1.086223 3.826593 3.385345 2.455582 9 C 2.924881 2.573320 1.519328 2.518665 4.008719 10 H 3.841106 3.335023 2.158805 3.382171 4.915072 11 H 3.488839 3.280509 2.120310 2.993678 4.530191 12 C 2.519928 1.519066 2.573616 2.926884 3.493784 13 H 3.380567 2.158092 3.328866 3.837319 4.282890 14 H 3.001246 2.120659 3.288037 3.500351 3.867741 15 C 3.388784 3.784055 2.793024 2.851529 3.817668 16 O 3.086788 3.572209 3.551849 3.073266 3.128464 17 C 2.841487 2.800823 3.763553 3.362825 2.940450 18 C 2.830591 2.317558 3.023392 3.152809 3.417457 19 C 3.161832 3.028854 2.314329 2.834056 3.892266 20 H 3.450325 2.518281 3.707393 3.961964 4.058180 21 H 3.969177 3.705021 2.523646 3.460150 4.817783 22 O 4.267878 4.843486 3.282799 3.420276 4.655103 23 O 3.393361 3.281273 4.817432 4.229594 3.168591 6 7 8 9 10 6 H 0.000000 7 H 2.456138 0.000000 8 H 4.256421 4.891886 0.000000 9 C 3.492924 2.231021 3.556404 0.000000 10 H 4.284264 2.510097 4.217564 1.094447 0.000000 11 H 3.861226 2.606342 4.235459 1.098215 1.756319 12 C 4.010797 3.555970 2.231013 1.567717 2.206160 13 H 4.910347 4.209999 2.511579 2.206505 2.341014 14 H 4.543414 4.242075 2.604179 2.188300 2.900807 15 C 2.949115 2.896846 4.467837 3.874003 4.010590 16 O 3.103433 3.951172 3.981505 4.558107 4.900407 17 C 3.781176 4.443717 2.915260 4.320768 4.648971 18 C 3.878761 3.731966 2.686251 3.203579 3.329864 19 C 3.420794 2.682243 3.737514 2.841713 2.793956 20 H 4.805985 4.467296 2.605496 3.447898 3.430029 21 H 4.072353 2.616468 4.462572 2.759416 2.316152 22 O 3.202316 2.979780 5.603921 4.540197 4.611208 23 O 4.602799 5.574965 2.991821 5.268230 5.662651 11 12 13 14 15 11 H 0.000000 12 C 2.188431 0.000000 13 H 2.907671 1.094515 0.000000 14 H 2.285437 1.098202 1.756247 0.000000 15 C 4.794872 4.323199 4.637503 5.328756 0.000000 16 O 5.485729 4.564073 4.899649 5.497849 1.436038 17 C 5.320292 3.878012 4.014411 4.801173 2.332337 18 C 4.278687 2.843322 2.789419 3.891396 2.326063 19 C 3.890031 3.196683 3.309505 4.274139 1.481366 20 H 4.496013 2.763244 2.317420 3.742861 3.354671 21 H 3.743524 3.430735 3.394922 4.479449 2.236102 22 O 5.326016 5.273132 5.649624 6.236708 1.213992 23 O 6.223613 4.542789 4.620857 5.329524 3.481543 16 17 18 19 20 16 O 0.000000 17 C 1.435538 0.000000 18 C 2.338346 1.481623 0.000000 19 C 2.337897 2.325773 1.378486 0.000000 20 H 3.347188 2.236643 1.077280 2.204251 0.000000 21 H 3.347363 3.355360 2.203616 1.077264 2.681790 22 O 2.318217 3.481099 3.514407 2.461593 4.513098 23 O 2.317830 1.214103 2.461551 3.514448 2.852610 21 22 23 21 H 0.000000 22 O 2.851851 0.000000 23 O 4.514799 4.564389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.812874 -0.721136 1.431770 2 6 0 1.294013 -1.373211 0.315487 3 6 0 1.261386 1.378722 0.346107 4 6 0 0.794755 0.690891 1.446839 5 1 0 0.240581 -1.266261 2.174018 6 1 0 0.207447 1.204948 2.199474 7 1 0 1.083763 2.447572 0.270596 8 1 0 1.139247 -2.443689 0.215461 9 6 0 2.385708 0.808903 -0.502164 10 1 0 2.334937 1.209947 -1.519219 11 1 0 3.329522 1.170043 -0.072199 12 6 0 2.399830 -0.758580 -0.525321 13 1 0 2.345977 -1.130794 -1.553193 14 1 0 3.354311 -1.114852 -0.115344 15 6 0 -1.462720 1.160787 -0.230726 16 8 0 -2.007089 -0.010571 0.396800 17 6 0 -1.445075 -1.171482 -0.233435 18 6 0 -0.375999 -0.685462 -1.136800 19 6 0 -0.383169 0.692992 -1.130827 20 1 0 0.060515 -1.332140 -1.879630 21 1 0 0.049343 1.349598 -1.867237 22 8 0 -1.880224 2.273093 0.018759 23 8 0 -1.842094 -2.291137 0.017153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981842 0.8842224 0.6617507 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5865306995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320966963 A.U. after 10 cycles Convg = 0.6511D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155621 -0.000008882 -0.000150532 2 6 -0.000030206 -0.000132861 0.000148434 3 6 -0.000269550 0.000007283 0.000210671 4 6 0.000148399 -0.000167915 0.000002379 5 1 0.000017872 0.000018184 -0.000035666 6 1 -0.000075705 -0.000008003 0.000031675 7 1 0.000172884 -0.000031224 -0.000088748 8 1 0.000095882 -0.000010342 -0.000042704 9 6 0.000026193 -0.000579000 -0.000618217 10 1 -0.000047292 -0.000049414 0.000021973 11 1 0.000059255 0.000380852 0.000453569 12 6 0.000054485 0.000503059 -0.000642924 13 1 -0.000090391 0.000031828 0.000019314 14 1 0.000065998 -0.000353232 0.000478033 15 6 -0.000044616 -0.000039815 0.000276085 16 8 -0.000404892 -0.000044031 -0.000108632 17 6 0.000008751 0.000357972 0.000077358 18 6 -0.000087640 -0.000208160 0.000092890 19 6 -0.000169464 0.000424272 0.000049006 20 1 0.000178048 -0.000032696 -0.000073602 21 1 0.000200332 -0.000009304 -0.000095815 22 8 -0.000058325 -0.000165158 0.000047914 23 8 0.000094360 0.000116589 -0.000052462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642924 RMS 0.000216556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143655 RMS 0.000038202 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00504 0.00505 0.00640 0.00753 0.01652 Eigenvalues --- 0.02003 0.02134 0.02271 0.02493 0.02783 Eigenvalues --- 0.02887 0.03154 0.03215 0.03312 0.03484 Eigenvalues --- 0.03566 0.03653 0.03795 0.03892 0.04090 Eigenvalues --- 0.04269 0.04848 0.05028 0.05772 0.06194 Eigenvalues --- 0.06600 0.06834 0.07107 0.07404 0.07829 Eigenvalues --- 0.08082 0.08373 0.08740 0.09161 0.10419 Eigenvalues --- 0.11185 0.12206 0.12612 0.13384 0.14158 Eigenvalues --- 0.15757 0.16378 0.17867 0.22323 0.24516 Eigenvalues --- 0.26559 0.27669 0.28353 0.28531 0.29263 Eigenvalues --- 0.29621 0.32101 0.32728 0.33305 0.35395 Eigenvalues --- 0.35412 0.36957 0.36975 0.38207 0.42638 Eigenvalues --- 0.44985 1.08588 1.09011 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30678 0.30667 0.22727 0.22556 0.17533 R10 R29 R24 R18 R5 1 0.16913 0.15825 0.15692 0.14518 0.14091 RFO step: Lambda0=6.250649775D-08 Lambda=-1.04705005D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122369 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60672 -0.00001 0.00000 -0.00038 -0.00038 2.60634 R2 2.66872 0.00005 0.00000 0.00046 0.00046 2.66917 R3 2.04895 0.00000 0.00000 -0.00001 -0.00001 2.04893 R4 5.36963 -0.00006 0.00000 -0.00809 -0.00809 5.36154 R5 5.34904 -0.00004 0.00000 -0.00076 -0.00076 5.34828 R6 2.05266 0.00003 0.00000 0.00002 0.00002 2.05268 R7 2.87062 -0.00002 0.00000 0.00008 0.00008 2.87070 R8 5.29279 -0.00008 0.00000 -0.00501 -0.00502 5.28777 R9 4.37955 -0.00003 0.00000 0.00118 0.00118 4.38073 R10 4.75886 0.00004 0.00000 0.00127 0.00127 4.76014 R11 2.60650 -0.00003 0.00000 -0.00017 -0.00017 2.60633 R12 2.05250 0.00002 0.00000 0.00002 0.00002 2.05252 R13 2.87111 -0.00005 0.00000 0.00004 0.00004 2.87116 R14 5.27805 -0.00011 0.00000 -0.00811 -0.00811 5.26994 R15 4.37345 0.00004 0.00000 -0.00173 -0.00172 4.37172 R16 4.76900 0.00005 0.00000 -0.00077 -0.00077 4.76823 R17 2.04898 -0.00001 0.00000 -0.00005 -0.00005 2.04893 R18 5.35559 -0.00003 0.00000 -0.00215 -0.00215 5.35344 R19 5.06870 0.00002 0.00000 -0.00320 -0.00320 5.06551 R20 5.07628 -0.00004 0.00000 0.00146 0.00146 5.07774 R21 2.06821 0.00000 0.00000 -0.00003 -0.00003 2.06818 R22 2.07533 0.00000 0.00000 0.00002 0.00002 2.07535 R23 2.96256 0.00007 0.00000 0.00003 0.00003 2.96259 R24 5.37006 -0.00004 0.00000 -0.00147 -0.00147 5.36859 R25 5.21454 -0.00001 0.00000 0.00023 0.00023 5.21477 R26 5.27981 0.00001 0.00000 -0.00058 -0.00058 5.27924 R27 2.06833 0.00002 0.00000 -0.00003 -0.00003 2.06831 R28 2.07530 0.00000 0.00000 0.00004 0.00004 2.07534 R29 5.37310 -0.00002 0.00000 0.00055 0.00055 5.37365 R30 5.22177 0.00005 0.00000 0.00135 0.00135 5.22312 R31 5.27124 0.00001 0.00000 0.00152 0.00152 5.27276 R32 2.71372 -0.00003 0.00000 -0.00050 -0.00050 2.71322 R33 2.79938 0.00002 0.00000 0.00020 0.00020 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0.35998 D183 -2.22962 0.00006 0.00000 0.00309 0.00309 -2.22653 D184 1.25498 0.00004 0.00000 0.00156 0.00156 1.25654 D185 -0.88090 0.00000 0.00000 0.00031 0.00031 -0.88058 D186 -1.29338 0.00000 0.00000 0.00008 0.00008 -1.29330 D187 -0.90797 -0.00001 0.00000 0.00026 0.00026 -0.90771 D188 -0.37427 0.00000 0.00000 0.00048 0.00048 -0.37379 D189 -0.00863 0.00001 0.00000 0.00063 0.00063 -0.00801 D190 -2.59782 0.00007 0.00000 0.00330 0.00330 -2.59452 D191 0.88678 0.00005 0.00000 0.00177 0.00177 0.88855 D192 1.71035 -0.00003 0.00000 -0.00297 -0.00297 1.70738 D193 1.29787 -0.00003 0.00000 -0.00320 -0.00320 1.29467 D194 1.68327 -0.00004 0.00000 -0.00303 -0.00303 1.68025 D195 2.21697 -0.00003 0.00000 -0.00281 -0.00281 2.21417 D196 2.58261 -0.00002 0.00000 -0.00266 -0.00266 2.57995 D197 -0.00657 0.00004 0.00000 0.00001 0.00001 -0.00656 D198 -2.80516 0.00002 0.00000 -0.00152 -0.00152 -2.80667 D199 -1.77093 -0.00003 0.00000 0.00010 0.00010 -1.77083 D200 -2.18341 -0.00003 0.00000 -0.00013 -0.00013 -2.18354 D201 -1.79800 -0.00004 0.00000 0.00004 0.00004 -1.79796 D202 -1.26430 -0.00003 0.00000 0.00026 0.00026 -1.26404 D203 -0.89866 -0.00003 0.00000 0.00041 0.00041 -0.89825 D204 2.79534 0.00003 0.00000 0.00308 0.00308 2.79842 D205 -0.00325 0.00001 0.00000 0.00155 0.00155 -0.00170 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011496 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-5.205779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808729 0.722262 1.438067 2 6 0 -1.280309 1.385011 0.324240 3 6 0 -1.278059 -1.367383 0.341444 4 6 0 -0.806496 -0.690176 1.446540 5 1 0 -0.231023 1.257216 2.183505 6 1 0 -0.225934 -1.214115 2.197555 7 1 0 -1.111323 -2.437612 0.260678 8 1 0 -1.113515 2.454196 0.229772 9 6 0 -2.393620 -0.781063 -0.507190 10 1 0 -2.344749 -1.177953 -1.525949 11 1 0 -3.342353 -1.133449 -0.080776 12 6 0 -2.390441 0.786592 -0.522635 13 1 0 -2.330131 1.163563 -1.548397 14 1 0 -3.341863 1.150961 -0.112606 15 6 0 1.446376 -1.177374 -0.222797 16 8 0 1.998596 -0.014974 0.413855 17 6 0 1.455634 1.155189 -0.215706 18 6 0 0.386319 0.685212 -1.127172 19 6 0 0.377463 -0.693215 -1.127107 20 1 0 -0.040425 1.340592 -1.867985 21 1 0 -0.059307 -1.342109 -1.867797 22 8 0 1.850433 -2.295519 0.023046 23 8 0 1.865458 2.269015 0.040458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379216 0.000000 3 C 2.406132 2.752448 0.000000 4 C 1.412465 2.406337 1.379209 0.000000 5 H 1.084249 2.138738 3.373128 2.160236 0.000000 6 H 2.160098 3.372902 2.139067 1.084245 2.471376 7 H 3.385648 3.826884 1.086146 2.133710 4.257222 8 H 2.133651 1.086233 3.826749 3.385537 2.455325 9 C 2.925046 2.573443 1.519351 2.518786 4.008895 10 H 3.841298 3.335418 2.158904 3.382283 4.915072 11 H 3.488524 3.280046 2.119977 2.993285 4.530189 12 C 2.519981 1.519110 2.573642 2.927007 3.493961 13 H 3.380589 2.158224 3.329270 3.837637 4.282769 14 H 3.000857 2.120287 3.287477 3.499830 3.867911 15 C 3.384167 3.781519 2.788731 2.845959 3.811979 16 O 3.077922 3.566400 3.545521 3.064454 3.117905 17 C 2.837205 2.798169 3.761232 3.359415 2.934525 18 C 2.830189 2.318182 3.023265 3.152537 3.415974 19 C 3.160814 3.028801 2.313416 2.832918 3.890319 20 H 3.450015 2.518955 3.707619 3.961939 4.056827 21 H 3.968879 3.705814 2.523240 3.459499 4.816536 22 O 4.263851 4.841339 3.278761 3.415074 4.649943 23 O 3.390727 3.279915 4.816189 4.227672 3.164114 6 7 8 9 10 6 H 0.000000 7 H 2.456084 0.000000 8 H 4.256345 4.891906 0.000000 9 C 3.493142 2.231157 3.556498 0.000000 10 H 4.284293 2.510003 4.217938 1.094431 0.000000 11 H 3.861264 2.606708 4.235015 1.098226 1.756622 12 C 4.010903 3.556010 2.231045 1.567734 2.206392 13 H 4.910514 4.210309 2.511528 2.206742 2.341669 14 H 4.543065 4.241757 2.604070 2.188053 2.900968 15 C 2.942121 2.892019 4.466113 3.870854 4.008845 16 O 3.093228 3.945153 3.976924 4.552667 4.896938 17 C 3.776917 4.441220 2.913143 4.318656 4.647925 18 C 3.877642 3.731098 2.687025 3.203498 3.330036 19 C 3.418888 2.680551 3.737691 2.840935 2.793651 20 H 4.805159 4.466862 2.606189 3.448291 3.430739 21 H 4.070778 2.614818 4.463528 2.759536 2.316690 22 O 3.195188 2.974669 5.602456 4.537258 4.609543 23 O 4.599911 5.573334 2.990721 5.267127 5.662249 11 12 13 14 15 11 H 0.000000 12 C 2.188134 0.000000 13 H 2.907708 1.094501 0.000000 14 H 2.284631 1.098222 1.756489 0.000000 15 C 4.791036 4.320675 4.636724 5.325460 0.000000 16 O 5.479177 4.558856 4.896658 5.491545 1.435774 17 C 5.317589 3.875870 4.013497 4.798607 2.332593 18 C 4.278489 2.843614 2.790224 3.891736 2.326122 19 C 3.889170 3.196327 3.310012 4.273591 1.481473 20 H 4.496413 2.763958 2.318671 3.743903 3.355201 21 H 3.743711 3.431474 3.396623 4.480096 2.236123 22 O 5.322238 5.270881 5.649053 6.233503 1.214062 23 O 6.221957 4.541732 4.620546 5.328195 3.481743 16 17 18 19 20 16 O 0.000000 17 C 1.435422 0.000000 18 C 2.337619 1.481582 0.000000 19 C 2.337230 2.325876 1.378455 0.000000 20 H 3.346932 2.236647 1.077236 2.204519 0.000000 21 H 3.346967 3.355734 2.203892 1.077244 2.682768 22 O 2.318527 3.481415 3.514454 2.461680 4.513606 23 O 2.318136 1.214159 2.461634 3.514561 2.852457 21 22 23 21 H 0.000000 22 O 2.851558 0.000000 23 O 4.515127 4.564592 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.808664 -0.720882 1.431444 2 6 0 1.292009 -1.373758 0.316829 3 6 0 1.259951 1.378353 0.345616 4 6 0 0.791136 0.691401 1.445855 5 1 0 0.233673 -1.265204 2.172183 6 1 0 0.201826 1.205845 2.196621 7 1 0 1.081999 2.447056 0.268658 8 1 0 1.137170 -2.444268 0.217158 9 6 0 2.385304 0.807718 -0.500778 10 1 0 2.336389 1.208392 -1.518053 11 1 0 3.328391 1.168498 -0.068894 12 6 0 2.399126 -0.759799 -0.522838 13 1 0 2.347163 -1.133029 -1.550424 14 1 0 3.352714 -1.115628 -0.110349 15 6 0 -1.459901 1.161374 -0.230880 16 8 0 -2.002175 -0.009615 0.398540 17 6 0 -1.443987 -1.171163 -0.233653 18 6 0 -0.376027 -0.685804 -1.138624 19 6 0 -0.382064 0.692626 -1.132715 20 1 0 0.060853 -1.333383 -1.880388 21 1 0 0.050750 1.349341 -1.868821 22 8 0 -1.877034 2.274038 0.017968 23 8 0 -1.842815 -2.290425 0.016090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980561 0.8856751 0.6625438 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8411959196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320974234 A.U. after 9 cycles Convg = 0.9798D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149231 -0.000157506 -0.000052606 2 6 -0.000123778 -0.000129408 0.000077023 3 6 -0.000322025 0.000007876 0.000152090 4 6 0.000139363 0.000000456 0.000015431 5 1 -0.000030214 0.000019808 0.000001828 6 1 -0.000098340 -0.000017702 0.000052391 7 1 0.000137531 -0.000029618 -0.000064281 8 1 0.000110824 -0.000021450 -0.000055189 9 6 -0.000002257 -0.000572056 -0.000487508 10 1 -0.000058161 -0.000040741 0.000027604 11 1 0.000042851 0.000355062 0.000385562 12 6 0.000036693 0.000520689 -0.000520921 13 1 -0.000091558 0.000023201 0.000022255 14 1 0.000051003 -0.000338354 0.000410850 15 6 -0.000119983 -0.000049784 0.000006349 16 8 -0.000000892 -0.000051805 0.000107670 17 6 -0.000049766 0.000357645 -0.000170650 18 6 -0.000118560 -0.000221861 0.000156523 19 6 -0.000056611 0.000415929 0.000085084 20 1 0.000202541 -0.000059772 -0.000137511 21 1 0.000201968 0.000028785 -0.000144072 22 8 -0.000064369 -0.000033199 0.000113947 23 8 0.000064511 -0.000006194 0.000018131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572056 RMS 0.000193560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121580 RMS 0.000028810 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00465 0.00475 0.00625 0.00769 0.01389 Eigenvalues --- 0.02001 0.02009 0.02264 0.02493 0.02769 Eigenvalues --- 0.02861 0.03150 0.03214 0.03302 0.03478 Eigenvalues --- 0.03575 0.03640 0.03780 0.03865 0.04071 Eigenvalues --- 0.04206 0.04771 0.05016 0.05772 0.06197 Eigenvalues --- 0.06590 0.06835 0.07098 0.07361 0.07824 Eigenvalues --- 0.08083 0.08370 0.08721 0.09147 0.10399 Eigenvalues --- 0.11165 0.12193 0.12585 0.13341 0.14100 Eigenvalues --- 0.15716 0.16309 0.17837 0.22323 0.24518 Eigenvalues --- 0.26569 0.27674 0.28353 0.28534 0.29265 Eigenvalues --- 0.29620 0.32099 0.32722 0.33307 0.35396 Eigenvalues --- 0.35412 0.36957 0.36975 0.38161 0.42635 Eigenvalues --- 0.44974 1.08569 1.09011 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R16 1 0.30797 0.30080 0.22719 0.22113 0.17122 R10 R29 R24 R18 R5 1 0.16958 0.16115 0.15668 0.14352 0.14246 RFO step: Lambda0=2.783982126D-09 Lambda=-1.11315621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133396 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60634 0.00003 0.00000 -0.00028 -0.00028 2.60606 R2 2.66917 -0.00006 0.00000 0.00014 0.00014 2.66932 R3 2.04893 0.00000 0.00000 -0.00001 -0.00001 2.04892 R4 5.36154 0.00000 0.00000 -0.00765 -0.00765 5.35389 R5 5.34828 -0.00001 0.00000 -0.00063 -0.00063 5.34765 R6 2.05268 0.00003 0.00000 0.00004 0.00004 2.05272 R7 2.87070 -0.00005 0.00000 -0.00005 -0.00005 2.87065 R8 5.28777 -0.00003 0.00000 -0.00506 -0.00506 5.28271 R9 4.38073 -0.00002 0.00000 0.00080 0.00080 4.38153 R10 4.76014 0.00005 0.00000 0.00245 0.00245 4.76259 R11 2.60633 0.00000 0.00000 -0.00012 -0.00012 2.60620 R12 2.05252 0.00001 0.00000 0.00004 0.00004 2.05255 R13 2.87116 -0.00007 0.00000 -0.00013 -0.00013 2.87102 R14 5.26994 -0.00005 0.00000 -0.00774 -0.00774 5.26220 R15 4.37172 0.00005 0.00000 -0.00113 -0.00113 4.37060 R16 4.76823 0.00007 0.00000 0.00088 0.00088 4.76911 R17 2.04893 -0.00001 0.00000 -0.00004 -0.00004 2.04889 R18 5.35344 0.00000 0.00000 -0.00159 -0.00159 5.35185 R19 5.06551 0.00003 0.00000 -0.00349 -0.00349 5.06202 R20 5.07774 -0.00005 0.00000 0.00014 0.00014 5.07788 R21 2.06818 -0.00001 0.00000 -0.00012 -0.00012 2.06805 R22 2.07535 0.00000 0.00000 0.00001 0.00001 2.07536 R23 2.96259 0.00004 0.00000 0.00052 0.00052 2.96311 R24 5.36859 -0.00001 0.00000 -0.00105 -0.00105 5.36754 R25 5.21477 0.00001 0.00000 0.00191 0.00191 5.21668 R26 5.27924 0.00003 0.00000 0.00137 0.00137 5.28060 R27 2.06831 0.00001 0.00000 -0.00011 -0.00011 2.06819 R28 2.07534 0.00000 0.00000 0.00003 0.00003 2.07537 R29 5.37365 -0.00001 0.00000 0.00064 0.00064 5.37429 R30 5.22312 0.00006 0.00000 0.00282 0.00282 5.22595 R31 5.27276 0.00002 0.00000 0.00378 0.00378 5.27654 R32 2.71322 0.00004 0.00000 -0.00048 -0.00048 2.71274 R33 2.79958 0.00001 0.00000 0.00024 0.00024 2.79982 R34 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0.00340 0.00340 -2.22313 D184 1.25654 0.00004 0.00000 0.00256 0.00256 1.25910 D185 -0.88058 0.00001 0.00000 0.00063 0.00063 -0.87996 D186 -1.29330 0.00000 0.00000 0.00040 0.00040 -1.29289 D187 -0.90771 0.00000 0.00000 0.00051 0.00051 -0.90721 D188 -0.37379 0.00000 0.00000 0.00070 0.00070 -0.37310 D189 -0.00801 0.00000 0.00000 0.00074 0.00074 -0.00727 D190 -2.59452 0.00005 0.00000 0.00373 0.00373 -2.59079 D191 0.88855 0.00004 0.00000 0.00289 0.00289 0.89144 D192 1.70738 -0.00001 0.00000 -0.00272 -0.00272 1.70465 D193 1.29467 -0.00001 0.00000 -0.00295 -0.00295 1.29172 D194 1.68025 -0.00002 0.00000 -0.00284 -0.00284 1.67740 D195 2.21417 -0.00002 0.00000 -0.00265 -0.00265 2.21151 D196 2.57995 -0.00002 0.00000 -0.00261 -0.00261 2.57734 D197 -0.00656 0.00003 0.00000 0.00038 0.00038 -0.00618 D198 -2.80667 0.00002 0.00000 -0.00046 -0.00046 -2.80714 D199 -1.77083 -0.00002 0.00000 -0.00068 -0.00068 -1.77151 D200 -2.18354 -0.00003 0.00000 -0.00091 -0.00091 -2.18445 D201 -1.79796 -0.00004 0.00000 -0.00080 -0.00080 -1.79876 D202 -1.26404 -0.00003 0.00000 -0.00061 -0.00061 -1.26465 D203 -0.89825 -0.00003 0.00000 -0.00057 -0.00057 -0.89882 D204 2.79842 0.00001 0.00000 0.00242 0.00242 2.80084 D205 -0.00170 0.00000 0.00000 0.00158 0.00158 -0.00012 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010973 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-5.568888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807048 0.721951 1.436852 2 6 0 -1.279734 1.384936 0.323817 3 6 0 -1.277352 -1.367486 0.340432 4 6 0 -0.805212 -0.690563 1.445373 5 1 0 -0.228065 1.256479 2.181593 6 1 0 -0.223924 -1.214425 2.195850 7 1 0 -1.109138 -2.437424 0.258628 8 1 0 -1.112618 2.454084 0.229285 9 6 0 -2.393173 -0.781259 -0.507797 10 1 0 -2.345630 -1.178438 -1.526437 11 1 0 -3.341500 -1.132145 -0.079229 12 6 0 -2.390210 0.786679 -0.522670 13 1 0 -2.332016 1.164704 -1.548102 14 1 0 -3.341086 1.149119 -0.109635 15 6 0 1.443569 -1.176770 -0.220286 16 8 0 1.992789 -0.014528 0.418671 17 6 0 1.453747 1.155227 -0.214774 18 6 0 0.386573 0.685229 -1.128688 19 6 0 0.377252 -0.692931 -1.128036 20 1 0 -0.039425 1.340877 -1.869666 21 1 0 -0.058065 -1.342419 -1.869046 22 8 0 1.847279 -2.294835 0.026654 23 8 0 1.864991 2.268809 0.040253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379068 0.000000 3 C 2.406049 2.752473 0.000000 4 C 1.412541 2.406398 1.379144 0.000000 5 H 1.084242 2.138654 3.372843 2.160113 0.000000 6 H 2.160015 3.372821 2.139091 1.084225 2.470949 7 H 3.385428 3.826720 1.086165 2.133603 4.256642 8 H 2.133512 1.086251 3.826734 3.385583 2.455239 9 C 2.925251 2.573661 1.519280 2.518873 4.009101 10 H 3.841848 3.336234 2.159203 3.382686 4.915525 11 H 3.487064 3.278569 2.119483 2.992016 4.528831 12 C 2.519984 1.519081 2.573680 2.927056 3.494084 13 H 3.381052 2.158676 3.330295 3.838494 4.283183 14 H 2.999241 2.119590 3.285554 3.497590 3.866802 15 C 3.378835 3.778196 2.784634 2.840394 3.805796 16 O 3.068906 3.560464 3.539836 3.056134 3.107337 17 C 2.833159 2.795490 3.759154 3.356475 2.929388 18 C 2.829855 2.318607 3.023343 3.152610 3.414977 19 C 3.159606 3.028368 2.312820 2.832078 3.888477 20 H 3.450417 2.520253 3.708400 3.962658 4.056526 21 H 3.968824 3.706695 2.523704 3.459555 4.815688 22 O 4.258534 4.838102 3.274408 3.409129 4.643559 23 O 3.388666 3.278863 4.815296 4.226373 3.160859 6 7 8 9 10 6 H 0.000000 7 H 2.456045 0.000000 8 H 4.256185 4.891597 0.000000 9 C 3.493276 2.231376 3.556762 0.000000 10 H 4.284665 2.510064 4.218778 1.094367 0.000000 11 H 3.860315 2.607938 4.233689 1.098232 1.757359 12 C 4.010930 3.556180 2.231125 1.568011 2.207084 13 H 4.911363 4.211298 2.511680 2.207430 2.343281 14 H 4.540738 4.240343 2.604586 2.187106 2.900997 15 C 2.935926 2.887026 4.463105 3.867774 4.008000 16 O 3.084142 3.939288 3.971582 4.547844 4.894897 17 C 3.773716 4.438427 2.910403 4.316785 4.647765 18 C 3.877363 3.729982 2.687101 3.203605 3.331125 19 C 3.417834 2.678703 3.737076 2.840379 2.794374 20 H 4.805416 4.466484 2.607023 3.449388 3.432686 21 H 4.070291 2.613578 4.464135 2.760549 2.318884 22 O 3.187879 2.968930 5.599489 4.534091 4.608570 23 O 4.598161 5.571514 2.989351 5.266426 5.662805 11 12 13 14 15 11 H 0.000000 12 C 2.187116 0.000000 13 H 2.907260 1.094441 0.000000 14 H 2.281467 1.098238 1.757172 0.000000 15 C 4.787355 4.317919 4.636877 5.321177 0.000000 16 O 5.472806 4.553980 4.895173 5.484835 1.435519 17 C 5.314586 3.873839 4.013708 4.795989 2.332026 18 C 4.278170 2.843954 2.792226 3.892185 2.325828 19 C 3.888704 3.196022 3.311705 4.272742 1.481601 20 H 4.497243 2.765452 2.321726 3.746391 3.355334 21 H 3.745478 3.432883 3.399929 4.481240 2.236237 22 O 5.318504 5.268187 5.649315 6.228846 1.214097 23 O 6.219993 4.540962 4.621341 5.327233 3.481019 16 17 18 19 20 16 O 0.000000 17 C 1.435321 0.000000 18 C 2.337501 1.481552 0.000000 19 C 2.337198 2.325635 1.378192 0.000000 20 H 3.347163 2.236671 1.077217 2.204542 0.000000 21 H 3.347081 3.355656 2.203903 1.077233 2.683360 22 O 2.318329 3.480816 3.514151 2.461785 4.513765 23 O 2.318008 1.214177 2.461681 3.514282 2.852306 21 22 23 21 H 0.000000 22 O 2.851511 0.000000 23 O 4.514924 4.563699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.803994 -0.720127 1.431288 2 6 0 1.289052 -1.374623 0.318552 3 6 0 1.259520 1.377570 0.344442 4 6 0 0.788225 0.692263 1.444566 5 1 0 0.226366 -1.262860 2.171131 6 1 0 0.197855 1.207821 2.193703 7 1 0 1.081229 2.446080 0.265355 8 1 0 1.132958 -2.445029 0.219525 9 6 0 2.385519 0.805232 -0.499813 10 1 0 2.339458 1.205413 -1.517346 11 1 0 3.328071 1.163937 -0.065026 12 6 0 2.398051 -0.762599 -0.519993 13 1 0 2.348997 -1.137662 -1.546990 14 1 0 3.350248 -1.117104 -0.103132 15 6 0 -1.456392 1.162082 -0.231382 16 8 0 -1.997529 -0.007677 0.400720 17 6 0 -1.443670 -1.169908 -0.233792 18 6 0 -0.376353 -0.686330 -1.140426 19 6 0 -0.380587 0.691844 -1.135075 20 1 0 0.059981 -1.335223 -1.881336 21 1 0 0.052234 1.348108 -1.871563 22 8 0 -1.872375 2.275278 0.017179 23 8 0 -1.845288 -2.288340 0.015285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981961 0.8870018 0.6633832 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1060199249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320981360 A.U. after 10 cycles Convg = 0.5271D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075361 -0.000204268 0.000065157 2 6 -0.000112666 -0.000077652 -0.000024696 3 6 -0.000291670 -0.000051249 0.000052072 4 6 0.000111211 0.000086905 0.000032532 5 1 -0.000063092 0.000037391 0.000012083 6 1 -0.000098452 -0.000035018 0.000041579 7 1 0.000067889 -0.000027723 -0.000031076 8 1 0.000100438 -0.000034300 -0.000057935 9 6 -0.000045352 -0.000417281 -0.000266846 10 1 -0.000072820 -0.000040581 0.000027608 11 1 0.000038986 0.000222859 0.000247251 12 6 -0.000015855 0.000408340 -0.000288426 13 1 -0.000086925 0.000028102 0.000025050 14 1 0.000038211 -0.000228107 0.000260356 15 6 -0.000121575 -0.000256708 -0.000080641 16 8 0.000135920 -0.000041160 0.000032312 17 6 -0.000002769 0.000536057 -0.000265340 18 6 -0.000104857 -0.000073354 0.000239119 19 6 0.000120914 0.000234847 0.000147365 20 1 0.000216023 -0.000073873 -0.000165146 21 1 0.000185599 0.000041928 -0.000154216 22 8 -0.000081731 -0.000039558 0.000104607 23 8 0.000007209 0.000004407 0.000047232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536057 RMS 0.000159775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216279 RMS 0.000030208 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00415 0.00406 0.00602 0.00773 0.00902 Eigenvalues --- 0.01931 0.02007 0.02264 0.02492 0.02787 Eigenvalues --- 0.02855 0.03146 0.03208 0.03298 0.03473 Eigenvalues --- 0.03559 0.03620 0.03765 0.03846 0.04059 Eigenvalues --- 0.04184 0.04727 0.05014 0.05767 0.06197 Eigenvalues --- 0.06584 0.06834 0.07090 0.07330 0.07818 Eigenvalues --- 0.08084 0.08365 0.08704 0.09107 0.10358 Eigenvalues --- 0.11135 0.12173 0.12574 0.13316 0.14054 Eigenvalues --- 0.15692 0.16289 0.17810 0.22309 0.24535 Eigenvalues --- 0.26581 0.27683 0.28353 0.28537 0.29263 Eigenvalues --- 0.29619 0.32098 0.32717 0.33316 0.35396 Eigenvalues --- 0.35412 0.36957 0.36975 0.38149 0.42625 Eigenvalues --- 0.44958 1.08536 1.09011 Eigenvectors required to have negative eigenvalues: R9 R15 R20 R19 R10 1 0.31038 0.29380 0.23391 0.21893 0.16352 R16 R29 R24 R5 R18 1 0.16117 0.16029 0.15351 0.14140 0.13999 RFO step: Lambda0=1.556724152D-07 Lambda=-9.32960162D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093649 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60606 0.00007 0.00000 -0.00042 -0.00042 2.60564 R2 2.66932 -0.00004 0.00000 0.00054 0.00054 2.66985 R3 2.04892 -0.00001 0.00000 -0.00003 -0.00003 2.04889 R4 5.35389 0.00007 0.00000 -0.00224 -0.00224 5.35165 R5 5.34765 0.00002 0.00000 0.00116 0.00117 5.34882 R6 2.05272 0.00001 0.00000 -0.00003 -0.00003 2.05269 R7 2.87065 -0.00006 0.00000 -0.00013 -0.00014 2.87051 R8 5.28271 -0.00003 0.00000 -0.00131 -0.00131 5.28140 R9 4.38153 -0.00002 0.00000 0.00252 0.00253 4.38406 R10 4.76259 0.00004 0.00000 0.00388 0.00388 4.76646 R11 2.60620 0.00004 0.00000 -0.00041 -0.00041 2.60580 R12 2.05255 0.00000 0.00000 -0.00001 -0.00001 2.05254 R13 2.87102 -0.00008 0.00000 -0.00029 -0.00029 2.87073 R14 5.26220 -0.00002 0.00000 -0.00052 -0.00052 5.26167 R15 4.37060 0.00005 0.00000 0.00507 0.00507 4.37567 R16 4.76911 0.00006 0.00000 0.00530 0.00530 4.77441 R17 2.04889 -0.00001 0.00000 -0.00003 -0.00003 2.04885 R18 5.35185 0.00003 0.00000 0.00193 0.00194 5.35379 R19 5.06202 0.00004 0.00000 0.00217 0.00217 5.06419 R20 5.07788 -0.00005 0.00000 0.00024 0.00024 5.07812 R21 2.06805 -0.00001 0.00000 -0.00017 -0.00017 2.06789 R22 2.07536 -0.00001 0.00000 -0.00002 -0.00002 2.07534 R23 2.96311 0.00006 0.00000 0.00122 0.00122 2.96434 R24 5.36754 0.00002 0.00000 0.00269 0.00269 5.37023 R25 5.21668 0.00004 0.00000 0.00424 0.00424 5.22092 R26 5.28060 0.00005 0.00000 0.00493 0.00493 5.28553 R27 2.06819 0.00000 0.00000 -0.00017 -0.00017 2.06802 R28 2.07537 -0.00001 0.00000 -0.00002 -0.00002 2.07535 R29 5.37429 0.00001 0.00000 0.00233 0.00233 5.37663 R30 5.22595 0.00008 0.00000 0.00399 0.00400 5.22994 R31 5.27654 0.00003 0.00000 0.00609 0.00609 5.28263 R32 2.71274 0.00017 0.00000 0.00037 0.00037 2.71311 R33 2.79982 -0.00003 0.00000 -0.00028 -0.00028 2.79954 R34 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0.36034 D183 -2.22313 0.00003 0.00000 0.00270 0.00271 -2.22042 D184 1.25910 0.00003 0.00000 0.00152 0.00152 1.26062 D185 -0.87996 0.00003 0.00000 0.00109 0.00109 -0.87887 D186 -1.29289 0.00002 0.00000 0.00116 0.00116 -1.29173 D187 -0.90721 0.00002 0.00000 0.00107 0.00107 -0.90614 D188 -0.37310 0.00001 0.00000 0.00070 0.00070 -0.37239 D189 -0.00727 0.00000 0.00000 0.00039 0.00039 -0.00688 D190 -2.59079 0.00003 0.00000 0.00314 0.00314 -2.58765 D191 0.89144 0.00003 0.00000 0.00196 0.00196 0.89340 D192 1.70465 0.00001 0.00000 -0.00114 -0.00114 1.70352 D193 1.29172 0.00000 0.00000 -0.00107 -0.00107 1.29065 D194 1.67740 0.00001 0.00000 -0.00116 -0.00116 1.67625 D195 2.21151 0.00000 0.00000 -0.00152 -0.00152 2.20999 D196 2.57734 -0.00001 0.00000 -0.00184 -0.00184 2.57550 D197 -0.00618 0.00002 0.00000 0.00091 0.00091 -0.00526 D198 -2.80714 0.00002 0.00000 -0.00027 -0.00027 -2.80740 D199 -1.77151 -0.00001 0.00000 -0.00050 -0.00050 -1.77201 D200 -2.18445 -0.00002 0.00000 -0.00043 -0.00043 -2.18488 D201 -1.79876 -0.00002 0.00000 -0.00052 -0.00052 -1.79928 D202 -1.26465 -0.00003 0.00000 -0.00089 -0.00089 -1.26554 D203 -0.89882 -0.00004 0.00000 -0.00120 -0.00120 -0.90003 D204 2.80084 0.00000 0.00000 0.00155 0.00155 2.80239 D205 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00025 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006427 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-4.593410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806404 0.721597 1.436038 2 6 0 -1.279551 1.384929 0.323681 3 6 0 -1.278295 -1.368277 0.340520 4 6 0 -0.805386 -0.691200 1.444770 5 1 0 -0.227146 1.255749 2.180814 6 1 0 -0.224416 -1.215119 2.195428 7 1 0 -1.108589 -2.437902 0.257787 8 1 0 -1.111432 2.453874 0.228824 9 6 0 -2.393240 -0.781712 -0.508349 10 1 0 -2.346906 -1.179454 -1.526729 11 1 0 -3.341565 -1.130075 -0.077750 12 6 0 -2.390087 0.786877 -0.522744 13 1 0 -2.334240 1.166036 -1.547791 14 1 0 -3.340404 1.146765 -0.106235 15 6 0 1.442514 -1.176311 -0.218937 16 8 0 1.990681 -0.013718 0.420730 17 6 0 1.453313 1.155933 -0.214748 18 6 0 0.387696 0.685404 -1.129967 19 6 0 0.378496 -0.692427 -1.129115 20 1 0 -0.037698 1.341054 -1.871289 21 1 0 -0.055800 -1.342299 -1.870379 22 8 0 1.845474 -2.294450 0.029116 23 8 0 1.864990 2.269595 0.039369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378845 0.000000 3 C 2.406328 2.753257 0.000000 4 C 1.412825 2.406654 1.378929 0.000000 5 H 1.084227 2.138500 3.372997 2.160262 0.000000 6 H 2.160151 3.372980 2.138878 1.084206 2.470913 7 H 3.385561 3.827218 1.086159 2.133502 4.256528 8 H 2.133352 1.086235 3.827422 3.385806 2.455144 9 C 2.925513 2.574278 1.519125 2.518759 4.009340 10 H 3.842542 3.337563 2.159677 3.382970 4.916246 11 H 3.485295 3.276933 2.118673 2.990465 4.526905 12 C 2.519750 1.519010 2.574101 2.926961 3.493906 13 H 3.381574 2.159326 3.332189 3.839550 4.283735 14 H 2.996753 2.118647 3.282884 3.494288 3.864562 15 C 3.376186 3.776774 2.784357 2.838364 3.802826 16 O 3.065164 3.558097 3.539416 3.053790 3.102934 17 C 2.831972 2.794797 3.760537 3.356728 2.927904 18 C 2.830471 2.319944 3.025800 3.154006 3.415347 19 C 3.159662 3.029050 2.315503 2.833102 3.888164 20 H 3.451529 2.522304 3.711018 3.964297 4.057426 21 H 3.969316 3.707997 2.526508 3.460640 4.815743 22 O 4.255400 4.836360 3.273025 3.406104 4.639986 23 O 3.388706 3.278964 4.817161 4.227572 3.160807 6 7 8 9 10 6 H 0.000000 7 H 2.455893 0.000000 8 H 4.256271 4.891862 0.000000 9 C 3.493142 2.231648 3.557453 0.000000 10 H 4.284937 2.510302 4.220123 1.094278 0.000000 11 H 3.858910 2.609440 4.232277 1.098222 1.758216 12 C 4.010807 3.556777 2.231298 1.568659 2.208237 13 H 4.912529 4.213158 2.512000 2.208539 2.345619 14 H 4.537128 4.238319 2.605593 2.185828 2.901059 15 C 2.934164 2.885655 4.461096 3.866843 4.008744 16 O 3.082138 3.938108 3.968494 4.546621 4.895528 17 C 3.774336 4.438725 2.908492 4.317017 4.649407 18 C 3.878778 3.730921 2.687226 3.205065 3.333641 19 C 3.418961 2.679851 3.736722 2.841802 2.796981 20 H 4.806981 4.467693 2.608016 3.451423 3.435713 21 H 4.071289 2.614919 4.464521 2.762791 2.322451 22 O 3.184699 2.966371 5.597299 4.532542 4.608678 23 O 4.599722 5.572289 2.988133 5.267161 5.664686 11 12 13 14 15 11 H 0.000000 12 C 2.185871 0.000000 13 H 2.906518 1.094350 0.000000 14 H 2.277019 1.098227 1.758073 0.000000 15 C 4.786385 4.316855 4.638568 5.318430 0.000000 16 O 5.470611 4.552167 4.896105 5.481322 1.435717 17 C 5.313704 3.873343 4.015304 4.794954 2.332273 18 C 4.279078 2.845188 2.795446 3.893535 2.325640 19 C 3.890470 3.197042 3.314832 4.273070 1.481453 20 H 4.498755 2.767566 2.325809 3.749805 3.355357 21 H 3.748975 3.434882 3.403983 4.482887 2.236013 22 O 5.317194 5.266792 5.650806 6.225240 1.214142 23 O 6.219299 4.540936 4.622818 5.327107 3.481304 16 17 18 19 20 16 O 0.000000 17 C 1.435507 0.000000 18 C 2.337305 1.481405 0.000000 19 C 2.337051 2.325453 1.377862 0.000000 20 H 3.347100 2.236405 1.077216 2.204332 0.000000 21 H 3.346997 3.355547 2.203742 1.077227 2.683414 22 O 2.318660 3.481149 3.513989 2.461707 4.513841 23 O 2.318352 1.214206 2.461585 3.514056 2.851845 21 22 23 21 H 0.000000 22 O 2.851230 0.000000 23 O 4.514681 4.564098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.801746 -0.719465 1.431208 2 6 0 1.286657 -1.375953 0.319858 3 6 0 1.261984 1.377092 0.343530 4 6 0 0.788711 0.693246 1.443445 5 1 0 0.222911 -1.260380 2.171418 6 1 0 0.199170 1.210332 2.192155 7 1 0 1.083686 2.445449 0.262512 8 1 0 1.128127 -2.446039 0.221410 9 6 0 2.386549 0.802128 -0.500573 10 1 0 2.342497 1.202041 -1.518204 11 1 0 3.329487 1.157407 -0.063837 12 6 0 2.396764 -0.766390 -0.518882 13 1 0 2.349817 -1.143412 -1.545163 14 1 0 3.347771 -1.119282 -0.097984 15 6 0 -1.453956 1.163540 -0.231542 16 8 0 -1.995794 -0.005263 0.402173 17 6 0 -1.445021 -1.168715 -0.233208 18 6 0 -0.378368 -0.686876 -1.141307 19 6 0 -0.380845 0.690977 -1.136981 20 1 0 0.056669 -1.337025 -1.881876 21 1 0 0.052034 1.346374 -1.874199 22 8 0 -1.867742 2.277599 0.017042 23 8 0 -1.848652 -2.286459 0.015845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978474 0.8873141 0.6635395 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1145755072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320987574 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024193 -0.000217515 0.000110048 2 6 -0.000081572 -0.000077889 -0.000046475 3 6 -0.000200393 -0.000011407 -0.000006013 4 6 0.000076804 0.000104287 0.000019607 5 1 -0.000036143 0.000034255 -0.000000702 6 1 -0.000054012 -0.000032280 0.000020927 7 1 -0.000004723 -0.000036031 0.000005575 8 1 0.000063729 -0.000021161 -0.000048411 9 6 -0.000066704 -0.000136242 -0.000025245 10 1 -0.000075887 -0.000037839 0.000020728 11 1 0.000018017 0.000045911 0.000073101 12 6 -0.000052471 0.000147089 -0.000026340 13 1 -0.000081274 0.000032372 0.000020206 14 1 0.000015517 -0.000054505 0.000069821 15 6 -0.000052257 -0.000214184 -0.000060554 16 8 0.000175725 -0.000030517 0.000015045 17 6 0.000088630 0.000459859 -0.000228100 18 6 -0.000081677 -0.000099159 0.000129961 19 6 0.000214426 0.000204308 0.000037712 20 1 0.000161366 -0.000080037 -0.000151459 21 1 0.000107185 0.000046138 -0.000120874 22 8 -0.000083900 0.000036287 0.000111157 23 8 -0.000026193 -0.000061740 0.000080282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459859 RMS 0.000109093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151766 RMS 0.000023272 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00447 0.00334 0.00583 0.00669 0.00782 Eigenvalues --- 0.01919 0.02007 0.02266 0.02497 0.02811 Eigenvalues --- 0.02862 0.03143 0.03206 0.03294 0.03472 Eigenvalues --- 0.03533 0.03615 0.03762 0.03839 0.04057 Eigenvalues --- 0.04179 0.04717 0.05012 0.05763 0.06195 Eigenvalues --- 0.06582 0.06833 0.07088 0.07319 0.07819 Eigenvalues --- 0.08084 0.08365 0.08694 0.09057 0.10313 Eigenvalues --- 0.11115 0.12162 0.12565 0.13304 0.14032 Eigenvalues --- 0.15688 0.16281 0.17802 0.22306 0.24544 Eigenvalues --- 0.26599 0.27692 0.28363 0.28547 0.29270 Eigenvalues --- 0.29628 0.32103 0.32721 0.33323 0.35397 Eigenvalues --- 0.35412 0.36957 0.36976 0.38132 0.42625 Eigenvalues --- 0.44960 1.08498 1.09011 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30755 0.30688 0.23010 0.22688 0.17320 R10 R24 R29 R14 R18 1 0.16472 0.15921 0.15919 0.14686 0.14584 RFO step: Lambda0=1.469876009D-07 Lambda=-7.02055156D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097195 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60564 0.00006 0.00000 0.00029 0.00029 2.60593 R2 2.66985 -0.00008 0.00000 -0.00020 -0.00020 2.66965 R3 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R4 5.35165 0.00008 0.00000 0.00165 0.00165 5.35330 R5 5.34882 0.00003 0.00000 -0.00049 -0.00049 5.34833 R6 2.05269 0.00001 0.00000 0.00004 0.00004 2.05273 R7 2.87051 -0.00005 0.00000 0.00004 0.00004 2.87056 R8 5.28140 0.00001 0.00000 -0.00145 -0.00145 5.27995 R9 4.38406 -0.00001 0.00000 -0.00313 -0.00313 4.38092 R10 4.76646 0.00004 0.00000 0.00087 0.00087 4.76733 R11 2.60580 0.00002 0.00000 0.00003 0.00003 2.60583 R12 2.05254 0.00000 0.00000 0.00007 0.00007 2.05261 R13 2.87073 -0.00006 0.00000 -0.00019 -0.00020 2.87053 R14 5.26167 0.00001 0.00000 0.00226 0.00226 5.26393 R15 4.37567 0.00005 0.00000 0.00378 0.00378 4.37944 R16 4.77441 0.00005 0.00000 0.00483 0.00483 4.77924 R17 2.04885 0.00000 0.00000 0.00001 0.00001 2.04886 R18 5.35379 0.00002 0.00000 0.00165 0.00165 5.35544 R19 5.06419 0.00004 0.00000 0.00248 0.00248 5.06667 R20 5.07812 -0.00004 0.00000 -0.00479 -0.00479 5.07333 R21 2.06789 -0.00001 0.00000 -0.00011 -0.00011 2.06777 R22 2.07534 0.00000 0.00000 0.00001 0.00001 2.07535 R23 2.96434 0.00001 0.00000 0.00104 0.00104 2.96538 R24 5.37023 0.00004 0.00000 0.00309 0.00309 5.37332 R25 5.22092 0.00004 0.00000 0.00504 0.00504 5.22595 R26 5.28553 0.00006 0.00000 0.00628 0.00628 5.29181 R27 2.06802 0.00000 0.00000 -0.00012 -0.00012 2.06790 R28 2.07535 0.00000 0.00000 -0.00003 -0.00003 2.07532 R29 5.37663 0.00003 0.00000 0.00076 0.00076 5.37739 R30 5.22994 0.00007 0.00000 0.00383 0.00383 5.23377 R31 5.28263 0.00005 0.00000 0.00598 0.00597 5.28860 R32 2.71311 0.00012 0.00000 0.00031 0.00031 2.71342 R33 2.79954 0.00001 0.00000 -0.00006 -0.00006 2.79948 R34 2.29440 -0.00004 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0.36010 D183 -2.22042 0.00003 0.00000 0.00108 0.00108 -2.21935 D184 1.26062 0.00002 0.00000 0.00149 0.00149 1.26211 D185 -0.87887 0.00002 0.00000 0.00094 0.00094 -0.87793 D186 -1.29173 0.00002 0.00000 0.00088 0.00088 -1.29085 D187 -0.90614 0.00002 0.00000 0.00104 0.00104 -0.90510 D188 -0.37239 0.00001 0.00000 0.00044 0.00044 -0.37196 D189 -0.00688 0.00000 0.00000 0.00003 0.00003 -0.00685 D190 -2.58765 0.00003 0.00000 0.00135 0.00135 -2.58629 D191 0.89340 0.00002 0.00000 0.00176 0.00176 0.89516 D192 1.70352 0.00001 0.00000 0.00124 0.00124 1.70475 D193 1.29065 0.00001 0.00000 0.00118 0.00118 1.29183 D194 1.67625 0.00001 0.00000 0.00134 0.00134 1.67758 D195 2.20999 0.00000 0.00000 0.00073 0.00073 2.21072 D196 2.57550 -0.00001 0.00000 0.00033 0.00033 2.57583 D197 -0.00526 0.00002 0.00000 0.00165 0.00165 -0.00362 D198 -2.80740 0.00001 0.00000 0.00206 0.00206 -2.80535 D199 -1.77201 -0.00001 0.00000 -0.00171 -0.00171 -1.77372 D200 -2.18488 -0.00001 0.00000 -0.00177 -0.00177 -2.18665 D201 -1.79928 -0.00001 0.00000 -0.00160 -0.00160 -1.80089 D202 -1.26554 -0.00002 0.00000 -0.00221 -0.00221 -1.26775 D203 -0.90003 -0.00003 0.00000 -0.00261 -0.00261 -0.90264 D204 2.80239 0.00000 0.00000 -0.00129 -0.00129 2.80110 D205 0.00025 -0.00001 0.00000 -0.00088 -0.00088 -0.00063 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006681 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-3.435195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806305 0.720699 1.435550 2 6 0 -1.278282 1.384162 0.322584 3 6 0 -1.279416 -1.369028 0.340341 4 6 0 -0.806331 -0.691991 1.444563 5 1 0 -0.227777 1.254671 2.181020 6 1 0 -0.226797 -1.216302 2.196063 7 1 0 -1.108850 -2.438515 0.257101 8 1 0 -1.109274 2.452973 0.227548 9 6 0 -2.393883 -0.782163 -0.508763 10 1 0 -2.348996 -1.180477 -1.526920 11 1 0 -3.342194 -1.128356 -0.076374 12 6 0 -2.390118 0.786981 -0.522790 13 1 0 -2.337055 1.167094 -1.547565 14 1 0 -3.339509 1.145096 -0.102699 15 6 0 1.442700 -1.175465 -0.218149 16 8 0 1.991288 -0.012384 0.420634 17 6 0 1.454067 1.157084 -0.215296 18 6 0 0.388084 0.685944 -1.130055 19 6 0 0.379527 -0.691787 -1.129376 20 1 0 -0.036081 1.340905 -1.872728 21 1 0 -0.053444 -1.341569 -1.871538 22 8 0 1.844819 -2.293501 0.031640 23 8 0 1.865829 2.270801 0.038252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378999 0.000000 3 C 2.406299 2.753247 0.000000 4 C 1.412719 2.406654 1.378947 0.000000 5 H 1.084226 2.138717 3.373106 2.160228 0.000000 6 H 2.160135 3.373122 2.138933 1.084211 2.471019 7 H 3.385396 3.826990 1.086197 2.133525 4.256451 8 H 2.133503 1.086257 3.827449 3.385809 2.455406 9 C 2.925637 2.574619 1.519021 2.518717 4.009444 10 H 3.843253 3.338333 2.160143 3.383511 4.917147 11 H 3.483626 3.275919 2.118166 2.989024 4.524847 12 C 2.519514 1.519033 2.574303 2.926810 3.493571 13 H 3.382519 2.159994 3.333873 3.840852 4.284748 14 H 2.993901 2.118176 3.280410 3.490830 3.861379 15 C 3.374638 3.774629 2.785551 2.838397 3.801587 16 O 3.064962 3.556690 3.541812 3.055645 3.103005 17 C 2.832844 2.794032 3.763231 3.359108 2.929241 18 C 2.830212 2.318286 3.027463 3.154995 3.415546 19 C 3.159139 3.027554 2.317502 2.833976 3.887960 20 H 3.452912 2.522762 3.713124 3.966153 4.059193 21 H 3.969456 3.707292 2.529065 3.461982 4.816024 22 O 4.252625 4.833592 3.272734 3.404376 4.637350 23 O 3.390510 3.279087 4.819977 4.230400 3.163409 6 7 8 9 10 6 H 0.000000 7 H 2.455890 0.000000 8 H 4.256454 4.891578 0.000000 9 C 3.492967 2.231896 3.557876 0.000000 10 H 4.285513 2.510648 4.221023 1.094218 0.000000 11 H 3.857124 2.610660 4.231338 1.098227 1.758761 12 C 4.010644 3.557205 2.231389 1.569212 2.209267 13 H 4.914114 4.214941 2.512361 2.209511 2.347692 14 H 4.533153 4.236456 2.606445 2.184816 2.901346 15 C 2.935525 2.886445 4.458338 3.867624 4.011218 16 O 3.085687 3.940013 3.965949 4.548193 4.898518 17 C 3.777951 4.440725 2.906227 4.318972 4.652724 18 C 3.880680 3.731924 2.684690 3.206350 3.336561 19 C 3.420714 2.681164 3.734607 2.843436 2.800304 20 H 4.809442 4.468894 2.607603 3.453555 3.438972 21 H 4.073220 2.616921 4.463126 2.765456 2.326859 22 O 3.183815 2.965808 5.594109 4.532413 4.610425 23 O 4.603816 5.574430 2.986680 5.269247 5.667966 11 12 13 14 15 11 H 0.000000 12 C 2.185007 0.000000 13 H 2.905821 1.094287 0.000000 14 H 2.273606 1.098210 1.758702 0.000000 15 C 4.787226 4.316769 4.641280 5.316752 0.000000 16 O 5.471603 4.552554 4.898931 5.480057 1.435879 17 C 5.314758 3.874182 4.018414 4.794913 2.332578 18 C 4.279825 2.845591 2.798608 3.893742 2.325646 19 C 3.892379 3.197755 3.318153 4.273105 1.481423 20 H 4.500502 2.769594 2.330327 3.752862 3.355076 21 H 3.752858 3.436553 3.407819 4.484475 2.236009 22 O 5.317361 5.266066 5.653112 6.222479 1.214125 23 O 6.220202 4.541979 4.625713 5.327534 3.481598 16 17 18 19 20 16 O 0.000000 17 C 1.435503 0.000000 18 C 2.337212 1.481579 0.000000 19 C 2.337069 2.325619 1.377758 0.000000 20 H 3.346808 2.236384 1.077243 2.203892 0.000000 21 H 3.346896 3.355443 2.203532 1.077259 2.682531 22 O 2.318677 3.481408 3.514072 2.461813 4.513680 23 O 2.318381 1.214166 2.461797 3.514168 2.851984 21 22 23 21 H 0.000000 22 O 2.851607 0.000000 23 O 4.514436 4.564355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.800241 -0.718320 1.431608 2 6 0 1.282683 -1.377203 0.320411 3 6 0 1.266004 1.375910 0.341863 4 6 0 0.791128 0.694328 1.442514 5 1 0 0.221008 -1.257024 2.173115 6 1 0 0.204046 1.213869 2.191464 7 1 0 1.089027 2.444392 0.259104 8 1 0 1.121088 -2.446948 0.222998 9 6 0 2.388946 0.797387 -0.501782 10 1 0 2.347183 1.196806 -1.519640 11 1 0 3.332582 1.149072 -0.063634 12 6 0 2.395356 -0.771728 -0.517933 13 1 0 2.350461 -1.150763 -1.543496 14 1 0 3.344671 -1.124312 -0.093020 15 6 0 -1.451651 1.165625 -0.232097 16 8 0 -1.996301 -0.001834 0.402049 17 6 0 -1.448025 -1.166950 -0.232433 18 6 0 -0.380006 -0.687711 -1.140586 19 6 0 -0.380317 0.690045 -1.138012 20 1 0 0.052504 -1.338910 -1.881752 21 1 0 0.052601 1.343616 -1.876871 22 8 0 -1.862342 2.280710 0.016938 23 8 0 -1.854022 -2.283638 0.017316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977853 0.8870833 0.6633795 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0530841054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320991504 A.U. after 10 cycles Convg = 0.2853D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077724 -0.000161450 0.000128451 2 6 -0.000024186 -0.000034078 -0.000088687 3 6 -0.000019128 -0.000028916 -0.000157308 4 6 0.000034003 0.000102598 0.000038142 5 1 0.000002898 0.000030064 -0.000029555 6 1 -0.000008861 -0.000024717 -0.000016027 7 1 -0.000059445 -0.000013748 0.000023282 8 1 0.000037023 -0.000029425 -0.000024030 9 6 -0.000072465 0.000090345 0.000129974 10 1 -0.000046399 -0.000026844 0.000014221 11 1 0.000016048 -0.000081439 -0.000042749 12 6 -0.000060348 -0.000095292 0.000141621 13 1 -0.000050951 0.000022746 0.000013396 14 1 0.000019476 0.000093836 -0.000050745 15 6 -0.000084965 -0.000119668 -0.000030537 16 8 0.000172489 -0.000013326 0.000032168 17 6 0.000020528 0.000268375 -0.000175007 18 6 -0.000079763 0.000042360 0.000081967 19 6 0.000219753 0.000013219 0.000044637 20 1 0.000103128 -0.000050450 -0.000117368 21 1 0.000042621 0.000033231 -0.000057478 22 8 -0.000054205 0.000010027 0.000075862 23 8 -0.000029528 -0.000027446 0.000065771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268375 RMS 0.000082252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127029 RMS 0.000017805 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00468 0.00294 0.00514 0.00650 0.00786 Eigenvalues --- 0.01913 0.02007 0.02267 0.02501 0.02816 Eigenvalues --- 0.02849 0.03139 0.03203 0.03283 0.03471 Eigenvalues --- 0.03513 0.03614 0.03763 0.03836 0.04057 Eigenvalues --- 0.04176 0.04713 0.05008 0.05760 0.06192 Eigenvalues --- 0.06583 0.06831 0.07086 0.07313 0.07817 Eigenvalues --- 0.08084 0.08364 0.08682 0.09009 0.10272 Eigenvalues --- 0.11108 0.12162 0.12567 0.13305 0.14032 Eigenvalues --- 0.15687 0.16278 0.17796 0.22303 0.24534 Eigenvalues --- 0.26608 0.27695 0.28363 0.28549 0.29268 Eigenvalues --- 0.29629 0.32099 0.32725 0.33318 0.35397 Eigenvalues --- 0.35412 0.36957 0.36975 0.38052 0.42628 Eigenvalues --- 0.44927 1.08454 1.09011 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.31282 0.30329 0.23469 0.22374 0.17764 R10 R24 R14 R29 R18 1 0.16209 0.15501 0.15389 0.15177 0.14937 RFO step: Lambda0=7.995933300D-09 Lambda=-2.56415382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062318 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60593 0.00005 0.00000 0.00013 0.00013 2.60606 R2 2.66965 -0.00005 0.00000 -0.00002 -0.00002 2.66963 R3 2.04889 0.00000 0.00000 -0.00001 -0.00001 2.04888 R4 5.35330 0.00004 0.00000 0.00162 0.00162 5.35492 R5 5.34833 0.00002 0.00000 0.00051 0.00051 5.34884 R6 2.05273 0.00000 0.00000 -0.00002 -0.00002 2.05271 R7 2.87056 -0.00004 0.00000 -0.00005 -0.00005 2.87051 R8 5.27995 0.00000 0.00000 -0.00022 -0.00022 5.27973 R9 4.38092 -0.00001 0.00000 -0.00075 -0.00075 4.38017 R10 4.76733 0.00002 0.00000 0.00116 0.00116 4.76849 R11 2.60583 0.00004 0.00000 -0.00003 -0.00003 2.60580 R12 2.05261 -0.00001 0.00000 0.00001 0.00001 2.05262 R13 2.87053 -0.00004 0.00000 -0.00014 -0.00014 2.87040 R14 5.26393 -0.00001 0.00000 0.00217 0.00217 5.26610 R15 4.37944 0.00001 0.00000 0.00363 0.00363 4.38307 R16 4.77924 0.00001 0.00000 0.00318 0.00318 4.78242 R17 2.04886 0.00000 0.00000 -0.00001 -0.00001 2.04885 R18 5.35544 0.00000 0.00000 0.00155 0.00155 5.35699 R19 5.06667 0.00002 0.00000 0.00317 0.00317 5.06984 R20 5.07333 -0.00004 0.00000 -0.00224 -0.00224 5.07109 R21 2.06777 0.00000 0.00000 -0.00001 -0.00001 2.06776 R22 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R23 2.96538 -0.00001 0.00000 0.00033 0.00033 2.96571 R24 5.37332 0.00003 0.00000 0.00376 0.00376 5.37708 R25 5.22595 0.00004 0.00000 0.00402 0.00402 5.22997 R26 5.29181 0.00005 0.00000 0.00480 0.00480 5.29661 R27 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06789 R28 2.07532 0.00000 0.00000 -0.00003 -0.00003 2.07528 R29 5.37739 0.00003 0.00000 0.00202 0.00202 5.37941 R30 5.23377 0.00005 0.00000 0.00324 0.00325 5.23702 R31 5.28860 0.00004 0.00000 0.00439 0.00439 5.29299 R32 2.71342 0.00010 0.00000 0.00058 0.00058 2.71399 R33 2.79948 -0.00001 0.00000 -0.00024 -0.00024 2.79925 R34 2.29436 -0.00001 0.00000 -0.00001 -0.00001 2.29435 R35 2.71271 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1.26211 0.00001 0.00000 0.00036 0.00036 1.26247 D185 -0.87793 0.00002 0.00000 0.00098 0.00098 -0.87695 D186 -1.29085 0.00001 0.00000 0.00089 0.00089 -1.28996 D187 -0.90510 0.00003 0.00000 0.00121 0.00121 -0.90389 D188 -0.37196 0.00000 0.00000 0.00038 0.00038 -0.37157 D189 -0.00685 0.00000 0.00000 0.00006 0.00006 -0.00679 D190 -2.58629 0.00002 0.00000 0.00134 0.00134 -2.58495 D191 0.89516 0.00001 0.00000 0.00059 0.00059 0.89575 D192 1.70475 0.00001 0.00000 0.00084 0.00084 1.70560 D193 1.29183 0.00000 0.00000 0.00076 0.00076 1.29259 D194 1.67758 0.00002 0.00000 0.00108 0.00108 1.67866 D195 2.21072 0.00000 0.00000 0.00025 0.00025 2.21097 D196 2.57583 -0.00001 0.00000 -0.00008 -0.00008 2.57575 D197 -0.00362 0.00001 0.00000 0.00121 0.00121 -0.00241 D198 -2.80535 0.00000 0.00000 0.00046 0.00046 -2.80489 D199 -1.77372 0.00000 0.00000 -0.00046 -0.00046 -1.77418 D200 -2.18665 -0.00001 0.00000 -0.00055 -0.00055 -2.18719 D201 -1.80089 0.00000 0.00000 -0.00023 -0.00023 -1.80112 D202 -1.26775 -0.00002 0.00000 -0.00106 -0.00106 -1.26880 D203 -0.90264 -0.00002 0.00000 -0.00138 -0.00138 -0.90402 D204 2.80110 0.00000 0.00000 -0.00010 -0.00010 2.80100 D205 -0.00063 -0.00001 0.00000 -0.00085 -0.00085 -0.00148 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003916 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.278081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806322 0.720106 1.435300 2 6 0 -1.277686 1.383621 0.322024 3 6 0 -1.280348 -1.369511 0.340214 4 6 0 -0.806896 -0.692571 1.444318 5 1 0 -0.227867 1.254014 2.180866 6 1 0 -0.227873 -1.217256 2.195944 7 1 0 -1.109663 -2.438967 0.256782 8 1 0 -1.108118 2.452311 0.226746 9 6 0 -2.394619 -0.782316 -0.508792 10 1 0 -2.350308 -1.180792 -1.526904 11 1 0 -3.342869 -1.127956 -0.075832 12 6 0 -2.390433 0.787005 -0.522507 13 1 0 -2.338831 1.167560 -1.547186 14 1 0 -3.339108 1.144859 -0.100630 15 6 0 1.443019 -1.174984 -0.217580 16 8 0 1.992158 -0.011416 0.420523 17 6 0 1.454676 1.157952 -0.215775 18 6 0 0.388760 0.686240 -1.130293 19 6 0 0.380746 -0.691400 -1.129701 20 1 0 -0.035049 1.340603 -1.873752 21 1 0 -0.051875 -1.341074 -1.872189 22 8 0 1.844416 -2.292936 0.033712 23 8 0 1.866092 2.271776 0.037754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379065 0.000000 3 C 2.406329 2.753194 0.000000 4 C 1.412706 2.406607 1.378932 0.000000 5 H 1.084222 2.138741 3.373219 2.160317 0.000000 6 H 2.160220 3.373165 2.138836 1.084206 2.471316 7 H 3.385360 3.826835 1.086200 2.133497 4.256498 8 H 2.133593 1.086246 3.827384 3.385778 2.455472 9 C 2.925654 2.574699 1.518949 2.518641 4.009453 10 H 3.843431 3.338453 2.160222 3.383584 4.917377 11 H 3.483235 3.275864 2.117884 2.988574 4.524346 12 C 2.519304 1.519009 2.574322 2.926624 3.493281 13 H 3.382901 2.160244 3.334575 3.841354 4.285092 14 H 2.992408 2.117807 3.279466 3.489285 3.859659 15 C 3.373858 3.773575 2.786701 2.838441 3.800584 16 O 3.065353 3.556362 3.544034 3.057259 3.103004 17 C 2.833702 2.793914 3.765309 3.360811 2.929858 18 C 2.830484 2.317888 3.028932 3.155841 3.415607 19 C 3.159227 3.027146 2.319423 2.834796 3.887789 20 H 3.453941 2.523377 3.714449 3.967257 4.060125 21 H 3.969527 3.706905 2.530748 3.462634 4.815882 22 O 4.250799 4.831948 3.272738 3.403004 4.635244 23 O 3.391550 3.279172 4.821882 4.232096 3.164401 6 7 8 9 10 6 H 0.000000 7 H 2.455703 0.000000 8 H 4.256558 4.891370 0.000000 9 C 3.492786 2.231974 3.557936 0.000000 10 H 4.285517 2.510726 4.221109 1.094212 0.000000 11 H 3.856441 2.610861 4.231309 1.098225 1.758857 12 C 4.010448 3.557324 2.231357 1.569386 2.209671 13 H 4.914723 4.215708 2.512384 2.209839 2.348467 14 H 4.531404 4.235798 2.606515 2.184642 2.901833 15 C 2.935773 2.887707 4.456793 3.868651 4.012941 16 O 3.087832 3.942221 3.964746 4.549915 4.900707 17 C 3.780075 4.442631 2.905014 4.320599 4.654749 18 C 3.881673 3.733117 2.683507 3.207822 3.338503 19 C 3.421529 2.682843 3.733576 2.845426 2.802844 20 H 4.810639 4.469801 2.607579 3.455065 3.440663 21 H 4.073820 2.618550 4.462169 2.767583 2.329745 22 O 3.182250 2.966086 5.592146 4.532737 4.611736 23 O 4.606063 5.576216 2.985672 5.270659 5.669781 11 12 13 14 15 11 H 0.000000 12 C 2.184886 0.000000 13 H 2.905575 1.094282 0.000000 14 H 2.272953 1.098192 1.758861 0.000000 15 C 4.788217 4.317144 4.643033 5.316398 0.000000 16 O 5.473166 4.553448 4.900952 5.480052 1.436183 17 C 5.316145 3.875119 4.020378 4.795185 2.332967 18 C 4.281150 2.846660 2.800932 3.894553 2.325653 19 C 3.894423 3.199031 3.320561 4.274126 1.481297 20 H 4.501996 2.771312 2.333238 3.754875 3.354962 21 H 3.755391 3.437909 3.410138 4.485999 2.236073 22 O 5.317622 5.265868 5.654541 6.221368 1.214119 23 O 6.221282 4.542735 4.627386 5.327588 3.482003 16 17 18 19 20 16 O 0.000000 17 C 1.435682 0.000000 18 C 2.337229 1.481565 0.000000 19 C 2.337140 2.325659 1.377663 0.000000 20 H 3.346823 2.236411 1.077282 2.203527 0.000000 21 H 3.347027 3.355374 2.203309 1.077277 2.681730 22 O 2.318790 3.481777 3.514162 2.461865 4.513692 23 O 2.318485 1.214143 2.461863 3.514202 2.852241 21 22 23 21 H 0.000000 22 O 2.852091 0.000000 23 O 4.514329 4.564766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.799440 -0.717467 1.431881 2 6 0 1.280429 -1.377880 0.320880 3 6 0 1.268788 1.375218 0.340642 4 6 0 0.792676 0.695189 1.441701 5 1 0 0.219593 -1.254793 2.173902 6 1 0 0.206767 1.216435 2.190377 7 1 0 1.093056 2.443829 0.256863 8 1 0 1.116911 -2.447374 0.224052 9 6 0 2.390796 0.794279 -0.502457 10 1 0 2.350115 1.193127 -1.520576 11 1 0 3.334818 1.144545 -0.064011 12 6 0 2.394781 -0.775034 -0.517083 13 1 0 2.350865 -1.155240 -1.542250 14 1 0 3.342920 -1.128244 -0.090116 15 6 0 -1.450383 1.166985 -0.232467 16 8 0 -1.997067 0.000222 0.401900 17 6 0 -1.450015 -1.165981 -0.232046 18 6 0 -0.381458 -0.688236 -1.140329 19 6 0 -0.380554 0.689426 -1.138913 20 1 0 0.049866 -1.339963 -1.881779 21 1 0 0.052849 1.341763 -1.878605 22 8 0 -1.858939 2.282704 0.017212 23 8 0 -1.857089 -2.282062 0.018550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1976968 0.8868005 0.6631810 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9781621446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320993002 A.U. after 9 cycles Convg = 0.5709D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064544 -0.000088752 0.000070717 2 6 -0.000021444 -0.000004748 -0.000032821 3 6 0.000031388 -0.000023489 -0.000138306 4 6 0.000013907 0.000051405 0.000016721 5 1 0.000023237 0.000014778 -0.000031120 6 1 0.000015293 -0.000009810 -0.000018687 7 1 -0.000067563 -0.000008953 0.000018813 8 1 0.000026123 -0.000017808 -0.000003970 9 6 -0.000039945 0.000143033 0.000144069 10 1 -0.000030443 -0.000007924 0.000006835 11 1 0.000005008 -0.000101895 -0.000075371 12 6 -0.000034451 -0.000167028 0.000155395 13 1 -0.000029728 0.000011632 0.000013369 14 1 0.000002049 0.000120503 -0.000090911 15 6 -0.000015414 -0.000006278 0.000057876 16 8 0.000076713 -0.000008546 -0.000038637 17 6 0.000034895 0.000106282 -0.000037686 18 6 -0.000106612 0.000058973 -0.000013073 19 6 0.000159437 -0.000042122 0.000014297 20 1 0.000078590 -0.000030730 -0.000075449 21 1 0.000018380 0.000013621 -0.000014764 22 8 -0.000048116 0.000004000 0.000037707 23 8 -0.000026761 -0.000006144 0.000034995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167028 RMS 0.000063093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043601 RMS 0.000010779 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00464 0.00293 0.00483 0.00672 0.00790 Eigenvalues --- 0.01898 0.02006 0.02264 0.02490 0.02679 Eigenvalues --- 0.02828 0.03126 0.03203 0.03256 0.03466 Eigenvalues --- 0.03503 0.03612 0.03753 0.03829 0.04048 Eigenvalues --- 0.04176 0.04710 0.05005 0.05759 0.06188 Eigenvalues --- 0.06583 0.06828 0.07082 0.07300 0.07812 Eigenvalues --- 0.08084 0.08363 0.08670 0.08992 0.10254 Eigenvalues --- 0.11106 0.12162 0.12568 0.13311 0.14029 Eigenvalues --- 0.15689 0.16279 0.17792 0.22295 0.24518 Eigenvalues --- 0.26618 0.27696 0.28365 0.28554 0.29270 Eigenvalues --- 0.29633 0.32096 0.32729 0.33288 0.35397 Eigenvalues --- 0.35412 0.36957 0.36972 0.37926 0.42630 Eigenvalues --- 0.44894 1.08428 1.09011 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30825 0.29828 0.23110 0.21990 0.17471 R10 R24 R29 R18 R14 1 0.16068 0.15549 0.15336 0.14663 0.14273 RFO step: Lambda0=1.300929830D-09 Lambda=-1.50031126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057637 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60606 0.00002 0.00000 0.00018 0.00018 2.60623 R2 2.66963 -0.00003 0.00000 -0.00010 -0.00010 2.66953 R3 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R4 5.35492 0.00001 0.00000 0.00073 0.00073 5.35566 R5 5.34884 0.00000 0.00000 -0.00005 -0.00005 5.34879 R6 2.05271 0.00000 0.00000 -0.00002 -0.00002 2.05269 R7 2.87051 -0.00002 0.00000 0.00005 0.00005 2.87056 R8 5.27973 0.00000 0.00000 -0.00080 -0.00080 5.27893 R9 4.38017 -0.00001 0.00000 -0.00126 -0.00126 4.37892 R10 4.76849 0.00002 0.00000 0.00076 0.00076 4.76925 R11 2.60580 0.00002 0.00000 0.00008 0.00008 2.60588 R12 2.05262 -0.00001 0.00000 0.00000 0.00000 2.05262 R13 2.87040 -0.00002 0.00000 -0.00004 -0.00004 2.87036 R14 5.26610 -0.00001 0.00000 0.00107 0.00107 5.26717 R15 4.38307 0.00000 0.00000 0.00206 0.00206 4.38514 R16 4.78242 -0.00001 0.00000 0.00168 0.00168 4.78410 R17 2.04885 0.00000 0.00000 0.00000 0.00000 2.04886 R18 5.35699 -0.00001 0.00000 0.00048 0.00048 5.35747 R19 5.06984 0.00001 0.00000 0.00229 0.00229 5.07213 R20 5.07109 -0.00002 0.00000 -0.00232 -0.00232 5.06877 R21 2.06776 0.00000 0.00000 0.00001 0.00001 2.06777 R22 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R23 2.96571 -0.00002 0.00000 -0.00003 -0.00003 2.96568 R24 5.37708 0.00002 0.00000 0.00326 0.00326 5.38034 R25 5.22997 0.00002 0.00000 0.00363 0.00363 5.23360 R26 5.29661 0.00003 0.00000 0.00410 0.00410 5.30071 R27 2.06789 0.00000 0.00000 0.00000 0.00000 2.06790 R28 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R29 5.37941 0.00002 0.00000 0.00173 0.00173 5.38113 R30 5.23702 0.00004 0.00000 0.00308 0.00308 5.24010 R31 5.29299 0.00002 0.00000 0.00370 0.00370 5.29670 R32 2.71399 0.00003 0.00000 0.00030 0.00030 2.71429 R33 2.79925 0.00000 0.00000 -0.00010 -0.00010 2.79914 R34 2.29435 -0.00001 0.00000 -0.00003 -0.00003 2.29432 R35 2.71305 0.00004 0.00000 0.00012 0.00012 2.71317 R36 2.79975 0.00002 0.00000 0.00005 0.00005 2.79980 R37 2.29440 -0.00001 0.00000 -0.00004 -0.00004 2.29436 R38 2.60341 0.00000 0.00000 0.00003 0.00003 2.60344 R39 2.03577 -0.00001 0.00000 0.00006 0.00006 2.03583 R40 2.03576 0.00000 0.00000 0.00002 0.00002 2.03577 A1 2.07846 0.00000 0.00000 -0.00020 -0.00020 2.07826 A2 2.09503 -0.00001 0.00000 -0.00003 -0.00003 2.09500 A3 2.08088 0.00001 0.00000 0.00012 0.00012 2.08100 A4 1.73002 0.00001 0.00000 0.00066 0.00066 1.73069 A5 1.56479 0.00000 0.00000 0.00035 0.00035 1.56514 A6 1.46951 -0.00002 0.00000 -0.00048 -0.00048 1.46903 A7 1.98660 -0.00002 0.00000 -0.00045 -0.00045 1.98615 A8 2.08381 0.00000 0.00000 0.00005 0.00005 2.08387 A9 2.10625 -0.00001 0.00000 -0.00036 -0.00036 2.10589 A10 2.12462 0.00000 0.00000 0.00043 0.00043 2.12505 A11 2.03981 0.00001 0.00000 -0.00003 -0.00003 2.03978 A12 1.48059 -0.00002 0.00000 -0.00085 -0.00085 1.47974 A13 1.43394 0.00000 0.00000 -0.00040 -0.00040 1.43354 A14 2.18666 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-0.00103 -0.00103 -1.26983 D203 -0.90402 -0.00001 0.00000 -0.00127 -0.00127 -0.90529 D204 2.80100 0.00000 0.00000 -0.00014 -0.00014 2.80086 D205 -0.00148 -0.00001 0.00000 -0.00085 -0.00085 -0.00233 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004491 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-7.496176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806154 0.719515 1.435016 2 6 0 -1.277039 1.383078 0.321447 3 6 0 -1.280949 -1.369853 0.339770 4 6 0 -0.807164 -0.693110 1.443906 5 1 0 -0.227448 1.253290 2.180482 6 1 0 -0.228326 -1.218151 2.195428 7 1 0 -1.110522 -2.439344 0.256267 8 1 0 -1.107079 2.451679 0.225994 9 6 0 -2.395370 -0.782332 -0.508776 10 1 0 -2.351533 -1.180723 -1.526950 11 1 0 -3.343480 -1.128023 -0.075546 12 6 0 -2.390829 0.786974 -0.522116 13 1 0 -2.340493 1.167854 -1.546740 14 1 0 -3.338781 1.145121 -0.098867 15 6 0 1.443207 -1.174491 -0.216718 16 8 0 1.992710 -0.010449 0.420564 17 6 0 1.455052 1.158729 -0.216078 18 6 0 0.389193 0.686491 -1.130436 19 6 0 0.381728 -0.691169 -1.129815 20 1 0 -0.034220 1.340256 -1.874693 21 1 0 -0.050517 -1.340817 -1.872557 22 8 0 1.843910 -2.292335 0.036089 23 8 0 1.866104 2.272680 0.037372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379160 0.000000 3 C 2.406336 2.752994 0.000000 4 C 1.412653 2.406502 1.378974 0.000000 5 H 1.084221 2.138807 3.373272 2.160344 0.000000 6 H 2.160246 3.373128 2.138808 1.084208 2.471486 7 H 3.385333 3.826602 1.086200 2.133506 4.256521 8 H 2.133702 1.086235 3.827177 3.385699 2.455588 9 C 2.925659 2.574672 1.518929 2.518597 4.009458 10 H 3.843480 3.338290 2.160222 3.383611 4.917439 11 H 3.483277 3.276188 2.117783 2.988442 4.524375 12 C 2.519149 1.519036 2.574215 2.926412 3.493094 13 H 3.383205 2.160412 3.334893 3.841647 4.285376 14 H 2.991344 2.117562 3.279050 3.488313 3.858436 15 C 3.372701 3.772335 2.787269 2.837881 3.798918 16 O 3.065224 3.555700 3.545610 3.058194 3.102168 17 C 2.834091 2.793490 3.766748 3.361915 2.929718 18 C 2.830457 2.317223 3.029757 3.156233 3.415213 19 C 3.159027 3.026577 2.320514 2.835050 3.887168 20 H 3.454761 2.523779 3.715221 3.968012 4.060707 21 H 3.969382 3.706428 2.531639 3.462797 4.815373 22 O 4.248656 4.830156 3.272299 3.401127 4.632537 23 O 3.392152 3.278939 4.823218 4.233275 3.164655 6 7 8 9 10 6 H 0.000000 7 H 2.455592 0.000000 8 H 4.256587 4.891118 0.000000 9 C 3.492670 2.231998 3.557866 0.000000 10 H 4.285500 2.510796 4.220880 1.094219 0.000000 11 H 3.856116 2.610701 4.231629 1.098227 1.758780 12 C 4.010236 3.557273 2.231351 1.569369 2.209766 13 H 4.915089 4.216105 2.512390 2.209888 2.348686 14 H 4.530318 4.235522 2.606362 2.184748 2.902349 15 C 2.935026 2.888789 4.455229 3.869594 4.014573 16 O 3.088962 3.944182 3.963411 4.551343 4.902530 17 C 3.781359 4.444255 2.903733 4.321937 4.656340 18 C 3.882056 3.734024 2.682279 3.209002 3.339954 19 C 3.421566 2.684055 3.732594 2.847152 2.805013 20 H 4.811342 4.470435 2.607522 3.456319 3.441831 21 H 4.073717 2.619592 4.461308 2.769502 2.332327 22 O 3.179745 2.966271 5.590177 4.533044 4.613081 23 O 4.607575 5.577759 2.984533 5.271769 5.671116 11 12 13 14 15 11 H 0.000000 12 C 2.184990 0.000000 13 H 2.905416 1.094284 0.000000 14 H 2.273269 1.098191 1.758816 0.000000 15 C 4.788993 4.317458 4.644559 5.316192 0.000000 16 O 5.474488 4.554113 4.902585 5.479960 1.436341 17 C 5.317414 3.875908 4.022053 4.795285 2.333250 18 C 4.282301 2.847573 2.802892 3.895160 2.325743 19 C 3.896087 3.200200 3.322692 4.275162 1.481243 20 H 4.503391 2.772939 2.335845 3.756563 3.354940 21 H 3.757410 3.439221 3.412268 4.487599 2.236219 22 O 5.317622 5.265620 5.655748 6.220499 1.214104 23 O 6.222323 4.543329 4.628771 5.327362 3.482297 16 17 18 19 20 16 O 0.000000 17 C 1.435746 0.000000 18 C 2.337219 1.481591 0.000000 19 C 2.337160 2.325738 1.377681 0.000000 20 H 3.346798 2.236489 1.077314 2.203303 0.000000 21 H 3.347097 3.355352 2.203194 1.077285 2.681123 22 O 2.318828 3.482045 3.514312 2.461918 4.513776 23 O 2.318523 1.214121 2.461918 3.514271 2.852479 21 22 23 21 H 0.000000 22 O 2.852573 0.000000 23 O 4.514269 4.565069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.798285 -0.716520 1.432168 2 6 0 1.278225 -1.378370 0.321449 3 6 0 1.270931 1.374557 0.339257 4 6 0 0.793549 0.696099 1.440788 5 1 0 0.217467 -1.252496 2.174405 6 1 0 0.208295 1.218931 2.188874 7 1 0 1.096676 2.443338 0.254569 8 1 0 1.113126 -2.447664 0.225231 9 6 0 2.392564 0.791389 -0.502765 10 1 0 2.352965 1.189426 -1.521251 11 1 0 3.336770 1.140976 -0.064169 12 6 0 2.394426 -0.777924 -0.515825 13 1 0 2.351508 -1.159180 -1.540647 14 1 0 3.341370 -1.132173 -0.087072 15 6 0 -1.449176 1.168116 -0.232817 16 8 0 -1.997631 0.001977 0.401528 17 6 0 -1.451618 -1.165132 -0.231790 18 6 0 -0.382441 -0.688758 -1.140108 19 6 0 -0.380534 0.688921 -1.139713 20 1 0 0.047869 -1.340938 -1.881795 21 1 0 0.053344 1.340179 -1.880089 22 8 0 -1.855827 2.284378 0.017468 23 8 0 -1.859624 -2.280689 0.019514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977235 0.8866689 0.6630621 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9444546783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320993745 A.U. after 9 cycles Convg = 0.5003D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031797 -0.000044919 0.000018387 2 6 -0.000029496 0.000012741 0.000002045 3 6 0.000039172 -0.000012795 -0.000102319 4 6 0.000003438 0.000015794 0.000007673 5 1 0.000024688 0.000005742 -0.000025777 6 1 0.000021293 -0.000000427 -0.000017167 7 1 -0.000055107 -0.000003731 0.000007475 8 1 0.000020100 -0.000008449 0.000011347 9 6 0.000001730 0.000124748 0.000119570 10 1 -0.000011090 0.000006118 -0.000002280 11 1 -0.000000141 -0.000086161 -0.000073491 12 6 -0.000007566 -0.000142748 0.000142730 13 1 -0.000000916 0.000003429 0.000009559 14 1 -0.000010918 0.000099460 -0.000099780 15 6 0.000010890 0.000077445 0.000067894 16 8 0.000031262 -0.000006155 -0.000049917 17 6 0.000012900 -0.000003885 0.000019568 18 6 -0.000128660 0.000042234 -0.000061815 19 6 0.000080601 -0.000061057 0.000026033 20 1 0.000062737 -0.000013209 -0.000043425 21 1 0.000011408 -0.000006800 0.000010143 22 8 -0.000029769 -0.000015473 0.000014708 23 8 -0.000014758 0.000018095 0.000018840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142748 RMS 0.000051466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025069 RMS 0.000007205 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00433 0.00295 0.00469 0.00693 0.00795 Eigenvalues --- 0.01815 0.01996 0.02227 0.02329 0.02552 Eigenvalues --- 0.02828 0.03110 0.03203 0.03240 0.03460 Eigenvalues --- 0.03497 0.03608 0.03725 0.03825 0.04048 Eigenvalues --- 0.04176 0.04707 0.05004 0.05758 0.06187 Eigenvalues --- 0.06584 0.06823 0.07077 0.07287 0.07802 Eigenvalues --- 0.08084 0.08362 0.08657 0.08985 0.10239 Eigenvalues --- 0.11103 0.12162 0.12569 0.13315 0.14026 Eigenvalues --- 0.15689 0.16279 0.17787 0.22284 0.24499 Eigenvalues --- 0.26626 0.27696 0.28365 0.28556 0.29270 Eigenvalues --- 0.29635 0.32092 0.32731 0.33253 0.35398 Eigenvalues --- 0.35411 0.36957 0.36969 0.37796 0.42632 Eigenvalues --- 0.44862 1.08400 1.09010 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30318 0.29590 0.22592 0.21810 0.17149 R10 R29 R24 R18 R5 1 0.16029 0.15435 0.15421 0.14304 0.13752 RFO step: Lambda0=5.326516294D-10 Lambda=-7.14111857D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035225 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60623 0.00001 0.00000 0.00011 0.00011 2.60635 R2 2.66953 -0.00002 0.00000 -0.00007 -0.00007 2.66945 R3 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R4 5.35566 -0.00001 0.00000 0.00036 0.00036 5.35602 R5 5.34879 -0.00001 0.00000 -0.00028 -0.00028 5.34851 R6 2.05269 0.00000 0.00000 -0.00001 -0.00001 2.05267 R7 2.87056 -0.00001 0.00000 0.00004 0.00004 2.87060 R8 5.27893 0.00000 0.00000 -0.00044 -0.00044 5.27849 R9 4.37892 0.00000 0.00000 -0.00084 -0.00084 4.37808 R10 4.76925 0.00001 0.00000 0.00045 0.00045 4.76970 R11 2.60588 0.00001 0.00000 0.00007 0.00007 2.60596 R12 2.05262 -0.00001 0.00000 0.00000 0.00000 2.05262 R13 2.87036 -0.00001 0.00000 -0.00001 -0.00001 2.87035 R14 5.26717 -0.00001 0.00000 0.00076 0.00076 5.26793 R15 4.38514 -0.00001 0.00000 0.00075 0.00075 4.38588 R16 4.78410 -0.00001 0.00000 0.00035 0.00035 4.78445 R17 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R18 5.35747 -0.00001 0.00000 -0.00016 -0.00016 5.35731 R19 5.07213 0.00000 0.00000 0.00132 0.00132 5.07345 R20 5.06877 -0.00001 0.00000 -0.00133 -0.00133 5.06744 R21 2.06777 0.00000 0.00000 0.00003 0.00003 2.06781 R22 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R23 2.96568 -0.00001 0.00000 -0.00019 -0.00019 2.96549 R24 5.38034 0.00001 0.00000 0.00183 0.00183 5.38217 R25 5.23360 0.00001 0.00000 0.00203 0.00203 5.23563 R26 5.30071 0.00001 0.00000 0.00204 0.00204 5.30274 R27 2.06790 0.00000 0.00000 0.00002 0.00002 2.06792 R28 2.07528 0.00000 0.00000 0.00001 0.00001 2.07529 R29 5.38113 0.00001 0.00000 0.00083 0.00083 5.38196 R30 5.24010 0.00002 0.00000 0.00172 0.00172 5.24181 R31 5.29670 0.00000 0.00000 0.00158 0.00158 5.29828 R32 2.71429 -0.00001 0.00000 0.00005 0.00005 2.71434 R33 2.79914 0.00000 0.00000 -0.00002 -0.00002 2.79912 R34 2.29432 0.00001 0.00000 0.00000 0.00000 2.29432 R35 2.71317 0.00000 0.00000 -0.00004 -0.00004 2.71313 R36 2.79980 0.00001 0.00000 0.00005 0.00005 2.79985 R37 2.29436 0.00001 0.00000 0.00000 0.00000 2.29436 R38 2.60344 -0.00001 0.00000 0.00010 0.00010 2.60354 R39 2.03583 -0.00001 0.00000 0.00003 0.00003 2.03586 R40 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 A1 2.07826 0.00000 0.00000 -0.00012 -0.00012 2.07814 A2 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A3 2.08100 0.00000 0.00000 0.00004 0.00004 2.08104 A4 1.73069 0.00000 0.00000 0.00036 0.00036 1.73105 A5 1.56514 0.00000 0.00000 0.00014 0.00014 1.56528 A6 1.46903 -0.00001 0.00000 -0.00040 -0.00040 1.46862 A7 1.98615 -0.00001 0.00000 -0.00035 -0.00035 1.98580 A8 2.08387 0.00000 0.00000 0.00003 0.00003 2.08390 A9 2.10589 0.00000 0.00000 -0.00021 -0.00021 2.10568 A10 2.12505 -0.00001 0.00000 0.00017 0.00017 2.12522 A11 2.03978 0.00000 0.00000 -0.00001 -0.00001 2.03977 A12 1.47974 -0.00001 0.00000 -0.00047 -0.00047 1.47927 A13 1.43354 0.00000 0.00000 -0.00017 -0.00017 1.43337 A14 2.18797 0.00001 0.00000 0.00072 0.00072 2.18870 A15 0.86265 0.00000 0.00000 0.00002 0.00002 0.86268 A16 2.08387 0.00000 0.00000 -0.00002 -0.00002 2.08384 A17 2.10547 0.00000 0.00000 -0.00009 -0.00009 2.10538 A18 1.35888 -0.00001 0.00000 -0.00055 -0.00055 1.35833 A19 2.12597 0.00000 0.00000 -0.00046 -0.00046 2.12551 A20 2.04095 0.00000 0.00000 -0.00005 -0.00005 2.04090 A21 1.47095 0.00001 0.00000 0.00061 0.00061 1.47156 A22 1.43826 0.00000 0.00000 0.00023 0.00023 1.43850 A23 2.18760 0.00001 0.00000 0.00039 0.00039 2.18799 A24 0.86283 0.00000 0.00000 -0.00007 -0.00007 0.86275 A25 2.07825 0.00000 0.00000 0.00000 0.00000 2.07826 A26 2.08086 0.00000 0.00000 0.00005 0.00005 2.08091 A27 1.56410 0.00000 0.00000 -0.00011 -0.00011 1.56399 A28 2.09529 0.00000 0.00000 -0.00007 -0.00007 2.09523 A29 1.98855 -0.00001 0.00000 -0.00031 -0.00031 1.98823 A30 1.92794 0.00000 0.00000 -0.00009 -0.00009 1.92785 A31 1.86635 -0.00001 0.00000 0.00005 0.00005 1.86640 A32 1.97079 0.00000 0.00000 -0.00003 -0.00003 1.97076 A33 1.86194 0.00000 0.00000 -0.00026 -0.00026 1.86168 A34 1.93483 -0.00001 0.00000 -0.00006 -0.00006 1.93477 A35 0.96970 0.00000 0.00000 0.00034 0.00034 0.97004 A36 1.89717 0.00001 0.00000 0.00038 0.00038 1.89756 A37 2.78817 -0.00002 0.00000 -0.00029 -0.00029 2.78788 A38 2.60944 -0.00001 0.00000 -0.00029 -0.00029 2.60915 A39 1.53409 0.00000 0.00000 -0.00006 -0.00006 1.53403 A40 1.76707 0.00000 0.00000 -0.00005 -0.00005 1.76702 A41 1.97122 0.00000 0.00000 0.00000 0.00000 1.97122 A42 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A43 1.86597 -0.00001 0.00000 -0.00011 -0.00011 1.86586 A44 1.93493 0.00000 0.00000 -0.00006 -0.00006 1.93487 A45 1.89688 0.00002 0.00000 0.00043 0.00043 1.89731 A46 1.54015 0.00000 0.00000 0.00013 0.00013 1.54028 A47 1.77841 0.00000 0.00000 -0.00013 -0.00013 1.77828 A48 1.86196 -0.00001 0.00000 -0.00026 -0.00026 1.86170 A49 0.97004 0.00000 0.00000 0.00040 0.00040 0.97043 A50 2.78348 -0.00002 0.00000 -0.00068 -0.00068 2.78280 A51 2.59928 -0.00001 0.00000 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0.00000 -0.00074 -0.00074 -0.90604 D204 2.80086 0.00000 0.00000 -0.00029 -0.00029 2.80056 D205 -0.00233 -0.00001 0.00000 -0.00066 -0.00066 -0.00299 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002957 0.001800 NO RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.568215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806008 0.719126 1.434876 2 6 0 -1.276700 1.382767 0.321200 3 6 0 -1.281281 -1.370029 0.339424 4 6 0 -0.807263 -0.693461 1.443617 5 1 0 -0.226992 1.252757 2.180204 6 1 0 -0.228400 -1.218727 2.194966 7 1 0 -1.111295 -2.439592 0.255965 8 1 0 -1.106525 2.451320 0.225677 9 6 0 -2.395858 -0.782246 -0.508729 10 1 0 -2.352150 -1.180412 -1.527015 11 1 0 -3.343909 -1.128289 -0.075649 12 6 0 -2.391109 0.786960 -0.521794 13 1 0 -2.341301 1.167952 -1.546413 14 1 0 -3.338680 1.145607 -0.098095 15 6 0 1.443436 -1.174131 -0.216139 16 8 0 1.993283 -0.009792 0.420363 17 6 0 1.455217 1.159161 -0.216300 18 6 0 0.389292 0.686576 -1.130442 19 6 0 0.382246 -0.691138 -1.129726 20 1 0 -0.033842 1.339986 -1.875190 21 1 0 -0.049774 -1.340883 -1.872513 22 8 0 1.843715 -2.291902 0.037654 23 8 0 1.865901 2.273260 0.037103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379219 0.000000 3 C 2.406339 2.752860 0.000000 4 C 1.412615 2.406432 1.379014 0.000000 5 H 1.084221 2.138852 3.373278 2.160334 0.000000 6 H 2.160241 3.373085 2.138805 1.084210 2.471529 7 H 3.385341 3.826492 1.086198 2.133524 4.256540 8 H 2.133769 1.086227 3.827034 3.385644 2.455668 9 C 2.925636 2.574603 1.518926 2.518566 4.009437 10 H 3.843383 3.338019 2.160164 3.383556 4.917324 11 H 3.483614 3.276620 2.117819 2.988615 4.524757 12 C 2.519068 1.519056 2.574105 2.926270 3.493016 13 H 3.383291 2.160439 3.334872 3.841668 4.285460 14 H 2.991039 2.117501 3.279137 3.488140 3.858073 15 C 3.371983 3.771683 2.787670 2.837512 3.797706 16 O 3.065385 3.555537 3.546768 3.059004 3.101724 17 C 2.834282 2.793256 3.767500 3.362491 2.929474 18 C 2.830311 2.316781 3.030007 3.156267 3.414783 19 C 3.158794 3.026280 2.320909 2.834966 3.886585 20 H 3.455177 2.524016 3.715481 3.968320 4.060929 21 H 3.969174 3.706210 2.531822 3.462608 4.814861 22 O 4.247299 4.829139 3.272081 3.399916 4.630654 23 O 3.392374 3.278663 4.823869 4.233854 3.164571 6 7 8 9 10 6 H 0.000000 7 H 2.455553 0.000000 8 H 4.256577 4.891008 0.000000 9 C 3.492615 2.231962 3.557764 0.000000 10 H 4.285432 2.510831 4.220543 1.094236 0.000000 11 H 3.856199 2.610373 4.232054 1.098227 1.758626 12 C 4.010097 3.557172 2.231359 1.569268 2.209647 13 H 4.915130 4.216142 2.512371 2.209760 2.348469 14 H 4.530127 4.235594 2.606190 2.184983 2.902657 15 C 2.934357 2.889796 4.454368 3.870318 4.015583 16 O 3.089760 3.945803 3.962800 4.552412 4.903612 17 C 3.781947 4.445340 2.903023 4.322657 4.656997 18 C 3.882017 3.734542 2.681576 3.209521 3.340421 19 C 3.421230 2.684752 3.732104 2.848122 2.806091 20 H 4.811552 4.470787 2.607558 3.456907 3.442119 21 H 4.073231 2.620001 4.460933 2.770576 2.333678 22 O 3.177949 2.966741 5.589045 4.533385 4.613987 23 O 4.608301 5.578761 2.983720 5.272252 5.671531 11 12 13 14 15 11 H 0.000000 12 C 2.185189 0.000000 13 H 2.905356 1.094295 0.000000 14 H 2.274013 1.098198 1.758661 0.000000 15 C 4.789625 4.317758 4.645343 5.316366 0.000000 16 O 5.475644 4.554708 4.903458 5.480289 1.436368 17 C 5.318254 3.876350 4.022789 4.795373 2.333322 18 C 4.282885 2.848010 2.803729 3.895410 2.325811 19 C 3.896974 3.200915 3.323786 4.275884 1.481232 20 H 4.504139 2.773848 2.337105 3.757367 3.354934 21 H 3.758356 3.440059 3.413458 4.488663 2.236304 22 O 5.317732 5.265559 5.656343 6.220298 1.214103 23 O 6.222971 4.543522 4.629231 5.327057 3.482400 16 17 18 19 20 16 O 0.000000 17 C 1.435724 0.000000 18 C 2.337244 1.481617 0.000000 19 C 2.337188 2.325774 1.377732 0.000000 20 H 3.346744 2.236496 1.077329 2.203250 0.000000 21 H 3.347112 3.355333 2.203188 1.077284 2.680917 22 O 2.318807 3.482135 3.514416 2.461933 4.513845 23 O 2.318499 1.214121 2.461931 3.514311 2.852523 21 22 23 21 H 0.000000 22 O 2.852801 0.000000 23 O 4.514252 4.565216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.797595 -0.715815 1.432379 2 6 0 1.277074 -1.378546 0.321914 3 6 0 1.272062 1.374260 0.338334 4 6 0 0.793930 0.696773 1.440187 5 1 0 0.216073 -1.250960 2.174665 6 1 0 0.208878 1.220524 2.187791 7 1 0 1.098882 2.443176 0.253171 8 1 0 1.111143 -2.447741 0.226109 9 6 0 2.393598 0.789779 -0.502900 10 1 0 2.354471 1.187135 -1.521689 11 1 0 3.337902 1.139369 -0.064517 12 6 0 2.394332 -0.779442 -0.514949 13 1 0 2.351828 -1.161265 -1.539588 14 1 0 3.340640 -1.134546 -0.085482 15 6 0 -1.448669 1.168605 -0.233013 16 8 0 -1.998212 0.002787 0.401039 17 6 0 -1.452409 -1.164713 -0.231691 18 6 0 -0.382792 -0.689042 -1.139902 19 6 0 -0.380498 0.688688 -1.140062 20 1 0 0.046937 -1.341469 -1.881730 21 1 0 0.053615 1.339440 -1.880742 22 8 0 -1.854274 2.285153 0.017693 23 8 0 -1.860726 -2.280058 0.020048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977949 0.8865912 0.6629851 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9300087333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320994129 A.U. after 8 cycles Convg = 0.7501D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004221 -0.000028519 -0.000008408 2 6 -0.000032007 0.000012677 0.000019134 3 6 0.000023961 -0.000003514 -0.000062342 4 6 0.000001904 -0.000000018 0.000006264 5 1 0.000018996 0.000003973 -0.000019384 6 1 0.000017976 0.000002242 -0.000013051 7 1 -0.000034206 -0.000000301 -0.000004189 8 1 0.000017401 -0.000002802 0.000018770 9 6 0.000027871 0.000080563 0.000069308 10 1 0.000001767 0.000012004 -0.000005560 11 1 -0.000000729 -0.000056733 -0.000049931 12 6 0.000004323 -0.000081889 0.000107258 13 1 0.000018877 -0.000000471 0.000007102 14 1 -0.000016351 0.000060695 -0.000082946 15 6 0.000017952 0.000085675 0.000058358 16 8 0.000003018 -0.000008109 -0.000035386 17 6 -0.000001781 -0.000017335 0.000035732 18 6 -0.000122605 0.000012596 -0.000082077 19 6 0.000024196 -0.000046920 0.000043313 20 1 0.000046813 -0.000006060 -0.000026068 21 1 0.000011057 -0.000018731 0.000016245 22 8 -0.000016559 -0.000019167 0.000000323 23 8 -0.000007654 0.000020142 0.000007536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122605 RMS 0.000038612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022416 RMS 0.000005643 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00405 0.00276 0.00468 0.00696 0.00782 Eigenvalues --- 0.01394 0.01977 0.02120 0.02293 0.02549 Eigenvalues --- 0.02832 0.03099 0.03199 0.03236 0.03455 Eigenvalues --- 0.03494 0.03603 0.03695 0.03824 0.04050 Eigenvalues --- 0.04173 0.04707 0.05004 0.05754 0.06186 Eigenvalues --- 0.06585 0.06816 0.07073 0.07277 0.07792 Eigenvalues --- 0.08083 0.08361 0.08649 0.08988 0.10228 Eigenvalues --- 0.11102 0.12161 0.12569 0.13308 0.14023 Eigenvalues --- 0.15690 0.16278 0.17781 0.22272 0.24486 Eigenvalues --- 0.26629 0.27695 0.28363 0.28557 0.29269 Eigenvalues --- 0.29636 0.32088 0.32731 0.33222 0.35398 Eigenvalues --- 0.35411 0.36957 0.36965 0.37691 0.42634 Eigenvalues --- 0.44843 1.08371 1.09010 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30028 0.29538 0.22288 0.21699 0.16976 R10 R29 R24 R18 R5 1 0.16110 0.15466 0.15300 0.13976 0.13597 RFO step: Lambda0=7.275776769D-12 Lambda=-5.33969088D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030744 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60635 0.00000 0.00000 0.00007 0.00007 2.60641 R2 2.66945 -0.00001 0.00000 -0.00006 -0.00006 2.66940 R3 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R4 5.35602 -0.00002 0.00000 -0.00009 -0.00009 5.35593 R5 5.34851 -0.00001 0.00000 -0.00037 -0.00037 5.34814 R6 2.05267 0.00000 0.00000 -0.00001 -0.00001 2.05266 R7 2.87060 0.00000 0.00000 0.00001 0.00001 2.87061 R8 5.27849 0.00000 0.00000 -0.00052 -0.00052 5.27797 R9 4.37808 0.00000 0.00000 -0.00055 -0.00055 4.37753 R10 4.76970 0.00001 0.00000 0.00051 0.00051 4.77021 R11 2.60596 0.00000 0.00000 0.00007 0.00007 2.60602 R12 2.05262 0.00000 0.00000 0.00000 0.00000 2.05261 R13 2.87035 -0.00001 0.00000 -0.00001 -0.00001 2.87035 R14 5.26793 0.00000 0.00000 0.00042 0.00042 5.26835 R15 4.38588 -0.00001 0.00000 0.00008 0.00008 4.38596 R16 4.78445 -0.00001 0.00000 -0.00031 -0.00031 4.78414 R17 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R18 5.35731 -0.00001 0.00000 -0.00057 -0.00057 5.35674 R19 5.07345 0.00000 0.00000 0.00074 0.00074 5.07418 R20 5.06744 0.00000 0.00000 -0.00078 -0.00078 5.06666 R21 2.06781 0.00000 0.00000 0.00004 0.00004 2.06784 R22 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R23 2.96549 0.00000 0.00000 -0.00025 -0.00025 2.96523 R24 5.38217 -0.00001 0.00000 0.00110 0.00110 5.38327 R25 5.23563 0.00000 0.00000 0.00135 0.00135 5.23698 R26 5.30274 0.00000 0.00000 0.00095 0.00095 5.30369 R27 2.06792 0.00000 0.00000 0.00002 0.00002 2.06794 R28 2.07529 0.00000 0.00000 0.00002 0.00002 2.07531 R29 5.38196 0.00000 0.00000 0.00037 0.00037 5.38232 R30 5.24181 0.00001 0.00000 0.00113 0.00113 5.24294 R31 5.29828 -0.00001 0.00000 0.00045 0.00045 5.29873 R32 2.71434 -0.00002 0.00000 -0.00006 -0.00006 2.71429 R33 2.79912 0.00000 0.00000 0.00002 0.00002 2.79914 R34 2.29432 0.00001 0.00000 0.00001 0.00001 2.29433 R35 2.71313 -0.00001 0.00000 -0.00009 -0.00009 2.71304 R36 2.79985 0.00001 0.00000 0.00004 0.00004 2.79989 R37 2.29436 0.00002 0.00000 0.00002 0.00002 2.29437 R38 2.60354 -0.00001 0.00000 0.00011 0.00011 2.60365 R39 2.03586 -0.00001 0.00000 0.00001 0.00001 2.03587 R40 2.03577 0.00000 0.00000 -0.00001 -0.00001 2.03576 A1 2.07814 0.00000 0.00000 -0.00008 -0.00008 2.07806 A2 2.09498 -0.00001 0.00000 -0.00002 -0.00002 2.09496 A3 2.08104 0.00000 0.00000 0.00000 0.00000 2.08104 A4 1.73105 0.00000 0.00000 0.00028 0.00028 1.73133 A5 1.56528 0.00000 0.00000 0.00005 0.00005 1.56533 A6 1.46862 -0.00001 0.00000 -0.00045 -0.00045 1.46817 A7 1.98580 -0.00001 0.00000 -0.00037 -0.00037 1.98543 A8 2.08390 0.00000 0.00000 0.00002 0.00002 2.08392 A9 2.10568 0.00000 0.00000 -0.00010 -0.00010 2.10558 A10 2.12522 -0.00001 0.00000 0.00001 0.00001 2.12523 A11 2.03977 0.00000 0.00000 0.00000 0.00000 2.03977 A12 1.47927 0.00000 0.00000 -0.00034 -0.00034 1.47893 A13 1.43337 0.00000 0.00000 -0.00004 -0.00004 1.43333 A14 2.18870 0.00000 0.00000 0.00044 0.00044 2.18914 A15 0.86268 0.00000 0.00000 0.00000 0.00000 0.86268 A16 2.08384 0.00000 0.00000 -0.00002 -0.00002 2.08383 A17 2.10538 0.00000 0.00000 -0.00005 -0.00005 2.10533 A18 1.35833 -0.00001 0.00000 -0.00053 -0.00053 1.35780 A19 2.12551 0.00000 0.00000 -0.00032 -0.00032 2.12519 A20 2.04090 0.00000 0.00000 -0.00010 -0.00010 2.04080 A21 1.47156 0.00001 0.00000 0.00064 0.00064 1.47220 A22 1.43850 0.00000 0.00000 0.00014 0.00014 1.43864 A23 2.18799 0.00000 0.00000 0.00036 0.00036 2.18834 A24 0.86275 0.00000 0.00000 -0.00001 -0.00001 0.86274 A25 2.07826 0.00000 0.00000 -0.00001 -0.00001 2.07824 A26 2.08091 0.00000 0.00000 0.00002 0.00002 2.08092 A27 1.56399 0.00000 0.00000 -0.00002 -0.00002 1.56397 A28 2.09523 0.00000 0.00000 -0.00005 -0.00005 2.09518 A29 1.98823 -0.00001 0.00000 -0.00041 -0.00041 1.98782 A30 1.92785 0.00000 0.00000 -0.00015 -0.00015 1.92769 A31 1.86640 -0.00001 0.00000 0.00013 0.00013 1.86653 A32 1.97076 0.00000 0.00000 0.00001 0.00001 1.97077 A33 1.86168 0.00000 0.00000 -0.00031 -0.00031 1.86137 A34 1.93477 -0.00001 0.00000 -0.00015 -0.00015 1.93462 A35 0.97004 0.00000 0.00000 0.00013 0.00013 0.97017 A36 1.89756 0.00001 0.00000 0.00048 0.00048 1.89804 A37 2.78788 -0.00001 0.00000 -0.00033 -0.00033 2.78755 A38 2.60915 -0.00001 0.00000 -0.00061 -0.00061 2.60854 A39 1.53403 0.00000 0.00000 0.00005 0.00005 1.53408 A40 1.76702 0.00000 0.00000 0.00015 0.00015 1.76716 A41 1.97122 0.00000 0.00000 0.00001 0.00001 1.97123 A42 1.92801 0.00000 0.00000 -0.00011 -0.00011 1.92790 A43 1.86586 0.00000 0.00000 0.00005 0.00005 1.86591 A44 1.93487 0.00000 0.00000 -0.00015 -0.00015 1.93472 A45 1.89731 0.00001 0.00000 0.00053 0.00053 1.89784 A46 1.54028 0.00000 0.00000 0.00003 0.00003 1.54031 A47 1.77828 -0.00001 0.00000 -0.00018 -0.00018 1.77810 A48 1.86170 0.00000 0.00000 -0.00033 -0.00033 1.86137 A49 0.97043 0.00000 0.00000 0.00004 0.00004 0.97047 A50 2.78280 0.00000 0.00000 -0.00041 -0.00041 2.78239 A51 2.59904 0.00000 0.00000 -0.00038 -0.00038 2.59866 A52 1.92070 0.00001 0.00000 0.00062 0.00062 1.92132 A53 1.78840 -0.00001 0.00000 -0.00043 -0.00043 1.78796 A54 1.85797 0.00001 0.00000 0.00004 0.00004 1.85801 A55 2.12640 0.00001 0.00000 -0.00002 -0.00002 2.12638 A56 2.29873 -0.00002 0.00000 -0.00003 -0.00003 2.29871 A57 1.89655 0.00000 0.00000 0.00007 0.00007 1.89663 A58 1.48494 0.00000 0.00000 0.00002 0.00002 1.48496 A59 1.86580 0.00000 0.00000 -0.00001 -0.00001 1.86579 A60 1.92451 0.00000 0.00000 0.00012 0.00012 1.92463 A61 1.78975 0.00000 0.00000 -0.00016 -0.00016 1.78959 A62 1.85826 0.00000 0.00000 0.00005 0.00005 1.85831 A63 2.12680 0.00000 0.00000 0.00000 0.00000 2.12680 A64 2.29804 0.00000 0.00000 -0.00006 -0.00006 2.29799 A65 0.79328 0.00000 0.00000 0.00010 0.00010 0.79338 A66 0.91927 0.00000 0.00000 -0.00001 -0.00001 0.91925 A67 1.28825 0.00000 0.00000 -0.00002 -0.00002 1.28822 A68 1.57967 0.00000 0.00000 -0.00013 -0.00013 1.57954 A69 2.04173 0.00001 0.00000 0.00060 0.00060 2.04234 A70 0.85135 0.00000 0.00000 -0.00006 -0.00006 0.85128 A71 1.87181 0.00000 0.00000 0.00007 0.00007 1.87188 A72 0.82869 0.00000 0.00000 0.00002 0.00002 0.82871 A73 0.95057 0.00000 0.00000 0.00000 0.00000 0.95056 A74 1.44988 0.00000 0.00000 -0.00019 -0.00019 1.44969 A75 2.28495 0.00000 0.00000 0.00013 0.00013 2.28508 A76 1.29882 0.00001 0.00000 0.00055 0.00055 1.29937 A77 2.16428 0.00000 0.00000 -0.00007 -0.00007 2.16422 A78 1.60094 0.00000 0.00000 0.00026 0.00026 1.60120 A79 2.40007 -0.00001 0.00000 -0.00019 -0.00019 2.39988 A80 1.73836 0.00000 0.00000 0.00031 0.00031 1.73868 A81 0.94071 0.00000 0.00000 0.00035 0.00035 0.94107 A82 1.89898 0.00000 0.00000 -0.00005 -0.00005 1.89893 A83 2.11254 0.00000 0.00000 -0.00013 -0.00013 2.11241 A84 2.22038 0.00000 0.00000 -0.00004 -0.00004 2.22034 A85 0.85021 0.00000 0.00000 -0.00018 -0.00018 0.85003 A86 1.87182 0.00000 0.00000 -0.00010 -0.00010 1.87172 A87 0.79196 0.00000 0.00000 0.00001 0.00001 0.79197 A88 0.91825 0.00000 0.00000 -0.00005 -0.00005 0.91820 A89 1.28649 0.00000 0.00000 -0.00010 -0.00010 1.28639 A90 1.30827 -0.00001 0.00000 -0.00017 -0.00017 1.30810 A91 1.57423 0.00000 0.00000 0.00010 0.00010 1.57433 A92 2.04554 0.00000 0.00000 -0.00014 -0.00014 2.04540 A93 0.82848 0.00000 0.00000 -0.00019 -0.00019 0.82829 A94 0.94891 0.00000 0.00000 -0.00017 -0.00017 0.94874 A95 1.43826 0.00001 0.00000 0.00039 0.00039 1.43866 A96 2.28413 0.00000 0.00000 -0.00017 -0.00017 2.28396 A97 1.30776 -0.00001 0.00000 -0.00034 -0.00034 1.30742 A98 2.15784 0.00000 0.00000 -0.00003 -0.00003 2.15780 A99 1.60789 0.00000 0.00000 -0.00033 -0.00033 1.60756 A100 2.38705 0.00001 0.00000 0.00021 0.00021 2.38727 A101 1.75104 -0.00001 0.00000 -0.00054 -0.00054 1.75050 A102 0.93532 0.00000 0.00000 0.00031 0.00031 0.93563 A103 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A104 2.11286 0.00000 0.00000 0.00005 0.00005 2.11291 A105 2.22033 0.00000 0.00000 0.00002 0.00002 2.22035 D1 -2.93889 0.00000 0.00000 0.00007 0.00007 -2.93882 D2 0.56003 0.00000 0.00000 0.00033 0.00033 0.56036 D3 -1.20341 0.00000 0.00000 0.00004 0.00004 -1.20338 D4 -0.05567 0.00000 0.00000 -0.00036 -0.00036 -0.05602 D5 -2.83994 -0.00001 0.00000 -0.00009 -0.00009 -2.84003 D6 1.67981 0.00000 0.00000 -0.00039 -0.00039 1.67942 D7 -0.00202 0.00000 0.00000 -0.00006 -0.00006 -0.00208 D8 2.88431 0.00000 0.00000 -0.00028 -0.00028 2.88403 D9 0.83466 0.00000 0.00000 0.00021 0.00021 0.83487 D10 -2.88733 0.00001 0.00000 0.00036 0.00036 -2.88696 D11 -0.00100 0.00000 0.00000 0.00015 0.00015 -0.00085 D12 -2.05065 0.00001 0.00000 0.00064 0.00064 -2.05001 D13 -1.34447 0.00000 0.00000 0.00000 0.00000 -1.34448 D14 1.54185 -0.00001 0.00000 -0.00022 -0.00022 1.54163 D15 -0.50780 0.00000 0.00000 0.00027 0.00027 -0.50753 D16 -0.83970 0.00000 0.00000 -0.00004 -0.00004 -0.83974 D17 2.04663 0.00000 0.00000 -0.00025 -0.00025 2.04637 D18 -0.00303 0.00000 0.00000 0.00024 0.00024 -0.00279 D19 -0.61577 0.00000 0.00000 -0.00045 -0.00045 -0.61622 D20 -2.74223 0.00000 0.00000 -0.00046 -0.00046 -2.74269 D21 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-0.87474 D186 -1.28877 0.00000 0.00000 0.00030 0.00030 -1.28847 D187 -0.90159 0.00001 0.00000 0.00092 0.00092 -0.90066 D188 -0.37089 0.00000 0.00000 0.00026 0.00026 -0.37063 D189 -0.00645 0.00000 0.00000 0.00025 0.00025 -0.00620 D190 -2.58303 0.00001 0.00000 0.00045 0.00045 -2.58258 D191 0.89660 0.00000 0.00000 0.00021 0.00021 0.89681 D192 1.70709 0.00000 0.00000 0.00056 0.00056 1.70764 D193 1.29362 0.00000 0.00000 0.00029 0.00029 1.29391 D194 1.68081 0.00001 0.00000 0.00091 0.00091 1.68172 D195 2.21150 0.00000 0.00000 0.00025 0.00025 2.21175 D196 2.57595 0.00000 0.00000 0.00024 0.00024 2.57619 D197 -0.00064 0.00000 0.00000 0.00044 0.00044 -0.00020 D198 -2.80419 0.00000 0.00000 0.00020 0.00020 -2.80399 D199 -1.77490 0.00000 0.00000 -0.00017 -0.00017 -1.77507 D200 -2.18836 -0.00001 0.00000 -0.00044 -0.00044 -2.18880 D201 -1.80118 0.00000 0.00000 0.00018 0.00018 -1.80100 D202 -1.27048 -0.00001 0.00000 -0.00048 -0.00048 -1.27096 D203 -0.90604 -0.00001 0.00000 -0.00049 -0.00049 -0.90653 D204 2.80056 0.00000 0.00000 -0.00029 -0.00029 2.80027 D205 -0.00299 -0.00001 0.00000 -0.00053 -0.00053 -0.00352 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.670025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805780 0.718783 1.434793 2 6 0 -1.276483 1.382552 0.321154 3 6 0 -1.281500 -1.370136 0.339098 4 6 0 -0.807231 -0.693776 1.443353 5 1 0 -0.226322 1.252239 2.179906 6 1 0 -0.228188 -1.219237 2.194431 7 1 0 -1.112030 -2.439783 0.255679 8 1 0 -1.106151 2.451074 0.225628 9 6 0 -2.396207 -0.782081 -0.508691 10 1 0 -2.352439 -1.179914 -1.527126 11 1 0 -3.344251 -1.128623 -0.075993 12 6 0 -2.391318 0.786993 -0.521463 13 1 0 -2.341668 1.168025 -1.546088 14 1 0 -3.338682 1.146200 -0.097756 15 6 0 1.443593 -1.173803 -0.215565 16 8 0 1.993678 -0.009192 0.420167 17 6 0 1.455164 1.159490 -0.216510 18 6 0 0.389203 0.686544 -1.130459 19 6 0 0.382533 -0.691229 -1.129541 20 1 0 -0.033687 1.339696 -1.875582 21 1 0 -0.049260 -1.341212 -1.872243 22 8 0 1.843570 -2.291502 0.039054 23 8 0 1.865461 2.273763 0.036796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379255 0.000000 3 C 2.406333 2.752752 0.000000 4 C 1.412585 2.406381 1.379049 0.000000 5 H 1.084223 2.138872 3.373251 2.160310 0.000000 6 H 2.160227 3.373039 2.138808 1.084213 2.471519 7 H 3.385356 3.826431 1.086196 2.133545 4.256542 8 H 2.133808 1.086222 3.826914 3.385600 2.455709 9 C 2.925609 2.574503 1.518923 2.518556 4.009416 10 H 3.843198 3.337673 2.160067 3.383452 4.917096 11 H 3.484138 3.277101 2.117916 2.988976 4.525379 12 C 2.519033 1.519063 2.573998 2.926178 3.493001 13 H 3.383257 2.160379 3.334688 3.841558 4.285418 14 H 2.991152 2.117549 3.279449 3.488377 3.858208 15 C 3.371237 3.771185 2.787890 2.837013 3.796390 16 O 3.065351 3.555377 3.547609 3.059518 3.101014 17 C 2.834236 2.792980 3.767896 3.362762 2.928960 18 C 2.830113 2.316489 3.029980 3.156144 3.414293 19 C 3.158485 3.026123 2.320953 2.834665 3.885899 20 H 3.455466 2.524288 3.715513 3.968465 4.061002 21 H 3.968928 3.706206 2.531656 3.462206 4.814275 22 O 4.246052 4.828352 3.271851 3.398754 4.628801 23 O 3.392327 3.278251 4.824184 4.234143 3.164172 6 7 8 9 10 6 H 0.000000 7 H 2.455538 0.000000 8 H 4.256546 4.890953 0.000000 9 C 3.492604 2.231893 3.557635 0.000000 10 H 4.285321 2.510832 4.220126 1.094256 0.000000 11 H 3.856538 2.609972 4.232528 1.098228 1.758439 12 C 4.010009 3.557050 2.231360 1.569134 2.209433 13 H 4.915008 4.216000 2.512309 2.209544 2.348041 14 H 4.530406 4.235819 2.606045 2.185268 2.902857 15 C 2.933427 2.890672 4.453716 3.870844 4.016229 16 O 3.090131 3.947182 3.962284 4.553155 4.904210 17 C 3.782149 4.446146 2.902415 4.322977 4.657077 18 C 3.881760 3.734836 2.681161 3.209667 3.340301 19 C 3.420608 2.685143 3.731854 2.848702 2.806592 20 H 4.811546 4.470968 2.607763 3.457142 3.441870 21 H 4.072435 2.619998 4.460888 2.771292 2.334472 22 O 3.176096 2.967236 5.588175 4.533661 4.614655 23 O 4.608665 5.579505 2.982881 5.272339 5.671369 11 12 13 14 15 11 H 0.000000 12 C 2.185431 0.000000 13 H 2.905330 1.094307 0.000000 14 H 2.274933 1.098206 1.758460 0.000000 15 C 4.790091 4.317967 4.645714 5.316620 0.000000 16 O 5.476566 4.555081 4.903797 5.480624 1.436338 17 C 5.318795 3.876490 4.022907 4.795336 2.333322 18 C 4.283153 2.848204 2.803967 3.895496 2.325868 19 C 3.897459 3.201429 3.324396 4.276467 1.481242 20 H 4.504547 2.774444 2.337694 3.757805 3.354950 21 H 3.758812 3.440799 3.414350 4.489579 2.236340 22 O 5.317801 5.265509 5.656609 6.220309 1.214110 23 O 6.223346 4.543380 4.629051 5.326595 3.482437 16 17 18 19 20 16 O 0.000000 17 C 1.435678 0.000000 18 C 2.337269 1.481638 0.000000 19 C 2.337211 2.325795 1.377790 0.000000 20 H 3.346666 2.236442 1.077336 2.203287 0.000000 21 H 3.347090 3.355332 2.203245 1.077278 2.680956 22 O 2.318775 3.482171 3.514498 2.461933 4.513926 23 O 2.318468 1.214130 2.461927 3.514341 2.852444 21 22 23 21 H 0.000000 22 O 2.852877 0.000000 23 O 4.514269 4.565318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.796922 -0.715094 1.432597 2 6 0 1.276301 -1.378571 0.322490 3 6 0 1.272730 1.374137 0.337534 4 6 0 0.793969 0.697471 1.439662 5 1 0 0.214677 -1.249557 2.174809 6 1 0 0.208841 1.221927 2.186715 7 1 0 1.100466 2.443167 0.251968 8 1 0 1.109835 -2.447713 0.227088 9 6 0 2.394280 0.788640 -0.502969 10 1 0 2.355361 1.185271 -1.522070 11 1 0 3.338654 1.138559 -0.064997 12 6 0 2.394302 -0.780454 -0.514101 13 1 0 2.351937 -1.162709 -1.538597 14 1 0 3.340224 -1.136291 -0.084371 15 6 0 -1.448389 1.168812 -0.233153 16 8 0 -1.998664 0.003174 0.400527 17 6 0 -1.452765 -1.164505 -0.231685 18 6 0 -0.382834 -0.689227 -1.139766 19 6 0 -0.380415 0.688561 -1.140274 20 1 0 0.046503 -1.341849 -1.881660 21 1 0 0.053795 1.339097 -1.881080 22 8 0 -1.853319 2.285536 0.017888 23 8 0 -1.861130 -2.279774 0.020357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978756 0.8865965 0.6629589 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9337793325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -609.320994417 A.U. after 8 cycles Convg = 0.6687D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018386 -0.000023116 -0.000020904 2 6 -0.000033605 0.000009197 0.000029013 3 6 -0.000000845 0.000001529 -0.000021371 4 6 0.000003920 -0.000005447 0.000006636 5 1 0.000007430 0.000004660 -0.000010966 6 1 0.000009001 0.000002164 -0.000006768 7 1 -0.000011098 0.000002727 -0.000014217 8 1 0.000017442 0.000000614 0.000022361 9 6 0.000043109 0.000026847 0.000009916 10 1 0.000010801 0.000013578 -0.000007112 11 1 0.000001073 -0.000021537 -0.000016938 12 6 0.000007937 -0.000011939 0.000059676 13 1 0.000032084 -0.000001165 0.000004860 14 1 -0.000017215 0.000016780 -0.000052900 15 6 0.000018392 0.000066693 0.000037444 16 8 -0.000011298 -0.000011750 -0.000007723 17 6 -0.000011581 0.000001080 0.000030402 18 6 -0.000099941 -0.000014616 -0.000089533 19 6 -0.000015998 -0.000025349 0.000061413 20 1 0.000027915 -0.000006744 -0.000016176 21 1 0.000012055 -0.000022877 0.000012363 22 8 -0.000005652 -0.000012469 -0.000009433 23 8 -0.000002313 0.000011141 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099941 RMS 0.000026955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019143 RMS 0.000004581 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00399 0.00249 0.00421 0.00661 0.00738 Eigenvalues --- 0.00987 0.01971 0.02124 0.02305 0.02555 Eigenvalues --- 0.02846 0.03095 0.03197 0.03235 0.03452 Eigenvalues --- 0.03493 0.03596 0.03677 0.03825 0.04048 Eigenvalues --- 0.04171 0.04710 0.05003 0.05748 0.06181 Eigenvalues --- 0.06585 0.06811 0.07071 0.07271 0.07785 Eigenvalues --- 0.08080 0.08360 0.08645 0.08997 0.10225 Eigenvalues --- 0.11104 0.12159 0.12570 0.13299 0.14022 Eigenvalues --- 0.15689 0.16275 0.17775 0.22263 0.24478 Eigenvalues --- 0.26630 0.27693 0.28362 0.28557 0.29268 Eigenvalues --- 0.29636 0.32086 0.32731 0.33203 0.35398 Eigenvalues --- 0.35410 0.36957 0.36961 0.37621 0.42635 Eigenvalues --- 0.44832 1.08332 1.09010 Eigenvectors required to have negative eigenvalues: R15 R9 R19 R20 R16 1 0.30472 0.29721 0.22694 0.21527 0.17327 R10 R24 R29 R18 R5 1 0.16770 0.15463 0.15357 0.13782 0.13331 RFO step: Lambda0=2.388271005D-12 Lambda=-3.91755125D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023618 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60641 0.00000 0.00000 0.00001 0.00001 2.60643 R2 2.66940 0.00000 0.00000 -0.00004 -0.00004 2.66936 R3 2.04888 0.00000 0.00000 0.00000 0.00000 2.04889 R4 5.35593 -0.00002 0.00000 -0.00041 -0.00041 5.35552 R5 5.34814 -0.00001 0.00000 -0.00026 -0.00026 5.34788 R6 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R7 2.87061 0.00000 0.00000 -0.00003 -0.00003 2.87058 R8 5.27797 0.00000 0.00000 -0.00043 -0.00043 5.27754 R9 4.37753 0.00000 0.00000 -0.00002 -0.00002 4.37751 R10 4.77021 0.00001 0.00000 0.00055 0.00055 4.77077 R11 2.60602 0.00000 0.00000 0.00006 0.00006 2.60608 R12 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R13 2.87035 0.00000 0.00000 -0.00001 -0.00001 2.87034 R14 5.26835 0.00000 0.00000 -0.00016 -0.00016 5.26818 R15 4.38596 -0.00001 0.00000 -0.00082 -0.00082 4.38515 R16 4.78414 -0.00001 0.00000 -0.00100 -0.00100 4.78314 R17 2.04886 0.00000 0.00000 0.00000 0.00000 2.04887 R18 5.35674 -0.00001 0.00000 -0.00086 -0.00086 5.35588 R19 5.07418 -0.00001 0.00000 -0.00030 -0.00030 5.07388 R20 5.06666 0.00000 0.00000 0.00007 0.00007 5.06673 R21 2.06784 0.00000 0.00000 0.00003 0.00003 2.06788 R22 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 R23 2.96523 0.00000 0.00000 -0.00022 -0.00022 2.96501 R24 5.38327 -0.00001 0.00000 -0.00010 -0.00010 5.38317 R25 5.23698 -0.00001 0.00000 0.00021 0.00021 5.23719 R26 5.30369 -0.00001 0.00000 -0.00055 -0.00055 5.30314 R27 2.06794 0.00000 0.00000 0.00002 0.00002 2.06796 R28 2.07531 0.00000 0.00000 0.00001 0.00001 2.07532 R29 5.38232 -0.00001 0.00000 -0.00024 -0.00024 5.38208 R30 5.24294 0.00000 0.00000 0.00014 0.00014 5.24308 R31 5.29873 -0.00001 0.00000 -0.00094 -0.00094 5.29779 R32 2.71429 -0.00002 0.00000 -0.00012 -0.00012 2.71416 R33 2.79914 0.00000 0.00000 0.00006 0.00006 2.79921 R34 2.29433 0.00001 0.00000 0.00001 0.00001 2.29435 R35 2.71304 0.00000 0.00000 -0.00006 -0.00006 2.71298 R36 2.79989 0.00001 0.00000 0.00001 0.00001 2.79990 R37 2.29437 0.00001 0.00000 0.00002 0.00002 2.29439 R38 2.60365 -0.00001 0.00000 0.00009 0.00009 2.60373 R39 2.03587 0.00000 0.00000 0.00000 0.00000 2.03587 R40 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 A1 2.07806 0.00000 0.00000 -0.00001 -0.00001 2.07805 A2 2.09496 0.00000 0.00000 -0.00004 -0.00004 2.09493 A3 2.08104 0.00000 0.00000 -0.00002 -0.00002 2.08103 A4 1.73133 0.00000 0.00000 0.00010 0.00010 1.73142 A5 1.56533 0.00000 0.00000 -0.00008 -0.00008 1.56525 A6 1.46817 -0.00001 0.00000 -0.00032 -0.00032 1.46785 A7 1.98543 0.00000 0.00000 -0.00024 -0.00024 1.98519 A8 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A9 2.10558 0.00000 0.00000 0.00005 0.00005 2.10563 A10 2.12523 -0.00001 0.00000 -0.00016 -0.00016 2.12507 A11 2.03977 0.00000 0.00000 0.00001 0.00001 2.03977 A12 1.47893 0.00000 0.00000 -0.00012 -0.00012 1.47881 A13 1.43333 0.00000 0.00000 0.00013 0.00013 1.43346 A14 2.18914 0.00000 0.00000 -0.00001 -0.00001 2.18913 A15 0.86268 0.00000 0.00000 -0.00003 -0.00003 0.86265 A16 2.08383 0.00000 0.00000 -0.00002 -0.00002 2.08381 A17 2.10533 0.00000 0.00000 -0.00001 -0.00001 2.10532 A18 1.35780 -0.00001 0.00000 -0.00031 -0.00031 1.35748 A19 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A20 2.04080 0.00000 0.00000 -0.00012 -0.00012 2.04068 A21 1.47220 0.00000 0.00000 0.00046 0.00046 1.47266 A22 1.43864 0.00000 0.00000 -0.00002 -0.00002 1.43862 A23 2.18834 0.00000 0.00000 0.00026 0.00026 2.18860 A24 0.86274 0.00000 0.00000 0.00009 0.00009 0.86283 A25 2.07824 0.00000 0.00000 -0.00004 -0.00004 2.07820 A26 2.08092 0.00000 0.00000 0.00001 0.00001 2.08093 A27 1.56397 0.00000 0.00000 0.00011 0.00011 1.56408 A28 2.09518 0.00000 0.00000 -0.00003 -0.00003 2.09515 A29 1.98782 0.00000 0.00000 -0.00037 -0.00037 1.98745 A30 1.92769 0.00000 0.00000 -0.00018 -0.00018 1.92752 A31 1.86653 0.00000 0.00000 0.00017 0.00017 1.86670 A32 1.97077 0.00000 0.00000 0.00004 0.00004 1.97081 A33 1.86137 0.00000 0.00000 -0.00025 -0.00025 1.86112 A34 1.93462 0.00000 0.00000 -0.00019 -0.00019 1.93443 A35 0.97017 0.00000 0.00000 -0.00013 -0.00013 0.97004 A36 1.89804 0.00000 0.00000 0.00042 0.00042 1.89846 A37 2.78755 0.00000 0.00000 -0.00031 -0.00031 2.78724 A38 2.60854 -0.00001 0.00000 -0.00078 -0.00078 2.60776 A39 1.53408 0.00000 0.00000 0.00017 0.00017 1.53426 A40 1.76716 0.00001 0.00000 0.00033 0.00033 1.76749 A41 1.97123 0.00000 0.00000 0.00000 0.00000 1.97123 A42 1.92790 0.00000 0.00000 -0.00019 -0.00020 1.92771 A43 1.86591 0.00001 0.00000 0.00021 0.00021 1.86612 A44 1.93472 0.00000 0.00000 -0.00018 -0.00018 1.93454 A45 1.89784 0.00000 0.00000 0.00048 0.00048 1.89832 A46 1.54031 -0.00001 0.00000 -0.00012 -0.00012 1.54019 A47 1.77810 -0.00001 0.00000 -0.00022 -0.00022 1.77789 A48 1.86137 0.00000 0.00000 -0.00031 -0.00031 1.86106 A49 0.97047 0.00000 0.00000 -0.00039 -0.00039 0.97008 A50 2.78239 0.00001 0.00000 0.00003 0.00003 2.78242 A51 2.59866 0.00000 0.00000 -0.00038 -0.00038 2.59828 A52 1.92132 0.00000 0.00000 0.00032 0.00032 1.92164 A53 1.78796 -0.00001 0.00000 -0.00012 -0.00012 1.78785 A54 1.85801 0.00001 0.00000 0.00006 0.00006 1.85807 A55 2.12638 0.00001 0.00000 0.00003 0.00003 2.12642 A56 2.29871 -0.00001 0.00000 -0.00009 -0.00009 2.29862 A57 1.89663 0.00000 0.00000 0.00003 0.00003 1.89666 A58 1.48496 0.00000 0.00000 0.00000 0.00000 1.48496 A59 1.86579 0.00000 0.00000 -0.00006 -0.00006 1.86573 A60 1.92463 0.00000 0.00000 0.00011 0.00011 1.92475 A61 1.78959 0.00000 0.00000 -0.00022 -0.00022 1.78938 A62 1.85831 0.00000 0.00000 0.00006 0.00006 1.85837 A63 2.12680 0.00000 0.00000 -0.00001 -0.00001 2.12679 A64 2.29799 0.00000 0.00000 -0.00005 -0.00005 2.29794 A65 0.79338 0.00000 0.00000 0.00002 0.00002 0.79340 A66 0.91925 0.00000 0.00000 0.00006 0.00006 0.91931 A67 1.28822 0.00000 0.00000 0.00010 0.00010 1.28832 A68 1.57954 0.00000 0.00000 -0.00015 -0.00015 1.57939 A69 2.04234 0.00001 0.00000 0.00035 0.00035 2.04269 A70 0.85128 0.00000 0.00000 0.00007 0.00007 0.85135 A71 1.87188 0.00000 0.00000 0.00003 0.00003 1.87191 A72 0.82871 0.00000 0.00000 0.00001 0.00001 0.82872 A73 0.95056 0.00000 0.00000 0.00005 0.00005 0.95061 A74 1.44969 -0.00001 0.00000 -0.00027 -0.00027 1.44941 A75 2.28508 0.00000 0.00000 0.00001 0.00001 2.28509 A76 1.29937 0.00001 0.00000 0.00035 0.00035 1.29972 A77 2.16422 0.00000 0.00000 -0.00014 -0.00014 2.16408 A78 1.60120 0.00000 0.00000 0.00019 0.00019 1.60139 A79 2.39988 -0.00001 0.00000 -0.00022 -0.00022 2.39967 A80 1.73868 0.00001 0.00000 0.00030 0.00030 1.73898 A81 0.94107 0.00000 0.00000 0.00010 0.00010 0.94117 A82 1.89893 0.00000 0.00000 -0.00004 -0.00004 1.89889 A83 2.11241 0.00000 0.00000 -0.00015 -0.00015 2.11226 A84 2.22034 0.00000 0.00000 0.00011 0.00011 2.22045 A85 0.85003 0.00000 0.00000 0.00006 0.00006 0.85010 A86 1.87172 0.00000 0.00000 -0.00002 -0.00002 1.87170 A87 0.79197 0.00000 0.00000 0.00011 0.00011 0.79207 A88 0.91820 0.00000 0.00000 0.00009 0.00009 0.91829 A89 1.28639 0.00000 0.00000 0.00015 0.00015 1.28654 A90 1.30810 0.00000 0.00000 -0.00007 -0.00007 1.30803 A91 1.57433 0.00000 0.00000 0.00012 0.00012 1.57445 A92 2.04540 0.00000 0.00000 -0.00006 -0.00006 2.04534 A93 0.82829 0.00000 0.00000 0.00000 0.00000 0.82829 A94 0.94874 0.00000 0.00000 0.00007 0.00007 0.94881 A95 1.43866 0.00000 0.00000 0.00039 0.00039 1.43904 A96 2.28396 0.00000 0.00000 0.00001 0.00001 2.28396 A97 1.30742 -0.00001 0.00000 -0.00033 -0.00033 1.30709 A98 2.15780 0.00000 0.00000 0.00019 0.00019 2.15799 A99 1.60756 0.00000 0.00000 -0.00025 -0.00025 1.60732 A100 2.38727 0.00001 0.00000 0.00045 0.00045 2.38772 A101 1.75050 0.00000 0.00000 -0.00044 -0.00044 1.75006 A102 0.93563 0.00000 0.00000 0.00022 0.00022 0.93585 A103 1.89941 0.00000 0.00000 -0.00004 -0.00004 1.89937 A104 2.11291 0.00000 0.00000 -0.00006 -0.00006 2.11285 A105 2.22035 0.00000 0.00000 0.00009 0.00009 2.22044 D1 -2.93882 0.00000 0.00000 0.00006 0.00006 -2.93876 D2 0.56036 -0.00001 0.00000 -0.00012 -0.00012 0.56024 D3 -1.20338 0.00000 0.00000 0.00012 0.00012 -1.20325 D4 -0.05602 0.00000 0.00000 -0.00024 -0.00024 -0.05627 D5 -2.84003 -0.00001 0.00000 -0.00042 -0.00042 -2.84045 D6 1.67942 0.00000 0.00000 -0.00017 -0.00017 1.67925 D7 -0.00208 0.00000 0.00000 0.00012 0.00012 -0.00196 D8 2.88403 0.00000 0.00000 -0.00017 -0.00017 2.88386 D9 0.83487 0.00000 0.00000 0.00020 0.00020 0.83507 D10 -2.88696 0.00000 0.00000 0.00042 0.00042 -2.88654 D11 -0.00085 0.00000 0.00000 0.00013 0.00013 -0.00072 D12 -2.05001 0.00001 0.00000 0.00050 0.00050 -2.04952 D13 -1.34448 0.00000 0.00000 0.00010 0.00010 -1.34437 D14 1.54163 -0.00001 0.00000 -0.00019 -0.00019 1.54145 D15 -0.50753 0.00000 0.00000 0.00018 0.00018 -0.50735 D16 -0.83974 0.00000 0.00000 0.00008 0.00008 -0.83966 D17 2.04637 0.00000 0.00000 -0.00021 -0.00021 2.04616 D18 -0.00279 0.00000 0.00000 0.00016 0.00016 -0.00263 D19 -0.61622 0.00000 0.00000 -0.00039 -0.00039 -0.61661 D20 -2.74269 0.00000 0.00000 -0.00037 -0.00037 -2.74306 D21 1.45602 0.00000 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0.00035 0.49651 D168 0.86060 0.00001 0.00000 0.00044 0.00044 0.86104 D169 -1.71579 0.00000 0.00000 0.00027 0.00027 -1.71552 D170 1.76361 0.00001 0.00000 0.00033 0.00033 1.76393 D171 0.01026 0.00001 0.00000 0.00069 0.00069 0.01095 D172 -0.40347 0.00001 0.00000 0.00045 0.00045 -0.40302 D173 -0.01567 0.00001 0.00000 0.00098 0.00098 -0.01469 D174 0.51437 0.00001 0.00000 0.00056 0.00056 0.51492 D175 0.87880 0.00001 0.00000 0.00065 0.00065 0.87945 D176 -1.69759 0.00001 0.00000 0.00048 0.00048 -1.69711 D177 1.78181 0.00001 0.00000 0.00054 0.00054 1.78234 D178 -0.50833 0.00000 0.00000 0.00035 0.00035 -0.50798 D179 -0.92206 0.00000 0.00000 0.00011 0.00011 -0.92195 D180 -0.53426 0.00001 0.00000 0.00064 0.00064 -0.53362 D181 -0.00423 0.00000 0.00000 0.00022 0.00022 -0.00401 D182 0.36021 0.00000 0.00000 0.00031 0.00031 0.36052 D183 -2.21618 0.00000 0.00000 0.00014 0.00014 -2.21604 D184 1.26321 0.00000 0.00000 0.00020 0.00020 1.26341 D185 -0.87474 0.00000 0.00000 0.00034 0.00034 -0.87440 D186 -1.28847 0.00000 0.00000 0.00010 0.00010 -1.28837 D187 -0.90066 0.00001 0.00000 0.00062 0.00062 -0.90004 D188 -0.37063 0.00000 0.00000 0.00020 0.00020 -0.37043 D189 -0.00620 0.00000 0.00000 0.00029 0.00029 -0.00590 D190 -2.58258 0.00000 0.00000 0.00012 0.00012 -2.58246 D191 0.89681 0.00000 0.00000 0.00018 0.00018 0.89699 D192 1.70764 0.00000 0.00000 0.00028 0.00028 1.70792 D193 1.29391 0.00000 0.00000 0.00004 0.00004 1.29395 D194 1.68172 0.00000 0.00000 0.00057 0.00057 1.68228 D195 2.21175 0.00000 0.00000 0.00014 0.00014 2.21189 D196 2.57619 0.00000 0.00000 0.00023 0.00023 2.57642 D197 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D198 -2.80399 0.00000 0.00000 0.00012 0.00012 -2.80387 D199 -1.77507 0.00000 0.00000 0.00000 0.00000 -1.77508 D200 -2.18880 -0.00001 0.00000 -0.00024 -0.00024 -2.18904 D201 -1.80100 0.00000 0.00000 0.00028 0.00028 -1.80071 D202 -1.27096 0.00000 0.00000 -0.00014 -0.00014 -1.27110 D203 -0.90653 0.00000 0.00000 -0.00005 -0.00005 -0.90658 D204 2.80027 0.00000 0.00000 -0.00022 -0.00022 2.80005 D205 -0.00352 0.00000 0.00000 -0.00016 -0.00016 -0.00368 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.958820D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4126 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,17) 2.8342 -DE/DX = 0.0 ! ! R5 R(1,18) 2.8301 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5191 -DE/DX = 0.0 ! ! R8 R(2,17) 2.793 -DE/DX = 0.0 ! ! R9 R(2,18) 2.3165 -DE/DX = 0.0 ! ! R10 R(2,20) 2.5243 -DE/DX = 0.0 ! ! R11 R(3,4) 1.379 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0862 -DE/DX = 0.0 ! ! R13 R(3,9) 1.5189 -DE/DX = 0.0 ! ! R14 R(3,15) 2.7879 -DE/DX = 0.0 ! ! R15 R(3,19) 2.321 -DE/DX = 0.0 ! ! R16 R(3,21) 2.5317 -DE/DX = 0.0 ! ! R17 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R18 R(4,19) 2.8347 -DE/DX = 0.0 ! ! R19 R(7,19) 2.6851 -DE/DX = 0.0 ! ! R20 R(8,18) 2.6812 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R22 R(9,11) 1.0982 -DE/DX = 0.0 ! ! R23 R(9,12) 1.5691 -DE/DX = 0.0 ! ! R24 R(9,19) 2.8487 -DE/DX = 0.0 ! ! R25 R(9,21) 2.7713 -DE/DX = 0.0 ! ! R26 R(10,19) 2.8066 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0943 -DE/DX = 0.0 ! ! R28 R(12,14) 1.0982 -DE/DX = 0.0 ! ! R29 R(12,18) 2.8482 -DE/DX = 0.0 ! ! R30 R(12,20) 2.7744 -DE/DX = 0.0 ! ! R31 R(13,18) 2.804 -DE/DX = 0.0 ! ! R32 R(15,16) 1.4363 -DE/DX = 0.0 ! ! R33 R(15,19) 1.4812 -DE/DX = 0.0 ! ! R34 R(15,22) 1.2141 -DE/DX = 0.0 ! ! R35 R(16,17) 1.4357 -DE/DX = 0.0 ! ! R36 R(17,18) 1.4816 -DE/DX = 0.0 ! ! R37 R(17,23) 1.2141 -DE/DX = 0.0 ! ! R38 R(18,19) 1.3778 -DE/DX = 0.0 ! ! R39 R(18,20) 1.0773 -DE/DX = 0.0 ! ! R40 R(19,21) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.064 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0326 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.235 -DE/DX = 0.0 ! ! A4 A(4,1,17) 99.1977 -DE/DX = 0.0 ! ! A5 A(4,1,18) 89.6869 -DE/DX = 0.0 ! ! A6 A(5,1,17) 84.12 -DE/DX = 0.0 ! ! A7 A(5,1,18) 113.7569 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.3999 -DE/DX = 0.0 ! ! A9 A(1,2,12) 120.6408 -DE/DX = 0.0 ! ! A10 A(1,2,20) 121.7665 -DE/DX = 0.0 ! ! A11 A(8,2,12) 116.8701 -DE/DX = 0.0 ! ! A12 A(8,2,17) 84.7367 -DE/DX = 0.0 ! ! A13 A(8,2,20) 82.1237 -DE/DX = 0.0 ! ! A14 A(12,2,17) 125.4285 -DE/DX = 0.0 ! ! A15 A(17,2,20) 49.4278 -DE/DX = 0.0 ! ! A16 A(4,3,7) 119.3945 -DE/DX = 0.0 ! ! A17 A(4,3,9) 120.6266 -DE/DX = 0.0 ! ! A18 A(4,3,15) 77.796 -DE/DX = 0.0 ! ! A19 A(4,3,21) 121.7645 -DE/DX = 0.0 ! ! A20 A(7,3,9) 116.9292 -DE/DX = 0.0 ! ! A21 A(7,3,15) 84.3509 -DE/DX = 0.0 ! ! A22 A(7,3,21) 82.428 -DE/DX = 0.0 ! ! A23 A(9,3,15) 125.3829 -DE/DX = 0.0 ! ! A24 A(15,3,21) 49.4316 -DE/DX = 0.0 ! ! A25 A(1,4,3) 119.0745 -DE/DX = 0.0 ! ! A26 A(1,4,6) 119.2281 -DE/DX = 0.0 ! ! A27 A(1,4,19) 89.6087 -DE/DX = 0.0 ! ! A28 A(3,4,6) 120.0448 -DE/DX = 0.0 ! ! A29 A(6,4,19) 113.894 -DE/DX = 0.0 ! ! A30 A(3,9,10) 110.4487 -DE/DX = 0.0 ! ! A31 A(3,9,11) 106.9445 -DE/DX = 0.0 ! ! A32 A(3,9,12) 112.9168 -DE/DX = 0.0 ! ! A33 A(10,9,11) 106.6487 -DE/DX = 0.0 ! ! A34 A(10,9,12) 110.8456 -DE/DX = 0.0 ! ! A35 A(10,9,21) 55.5866 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.7495 -DE/DX = 0.0 ! ! A37 A(11,9,19) 159.7149 -DE/DX = 0.0 ! ! A38 A(11,9,21) 149.4583 -DE/DX = 0.0 ! ! A39 A(12,9,19) 87.8965 -DE/DX = 0.0 ! ! A40 A(12,9,21) 101.251 -DE/DX = 0.0 ! ! A41 A(2,12,9) 112.9429 -DE/DX = 0.0 ! ! A42 A(2,12,13) 110.4607 -DE/DX = 0.0 ! ! A43 A(2,12,14) 106.9086 -DE/DX = 0.0 ! ! A44 A(9,12,13) 110.8513 -DE/DX = 0.0 ! ! A45 A(9,12,14) 108.7382 -DE/DX = 0.0 ! ! A46 A(9,12,18) 88.2531 -DE/DX = 0.0 ! ! A47 A(9,12,20) 101.8778 -DE/DX = 0.0 ! ! A48 A(13,12,14) 106.6486 -DE/DX = 0.0 ! ! A49 A(13,12,20) 55.604 -DE/DX = 0.0 ! ! A50 A(14,12,18) 159.4193 -DE/DX = 0.0 ! ! A51 A(14,12,20) 148.892 -DE/DX = 0.0 ! ! A52 A(3,15,16) 110.0837 -DE/DX = 0.0 ! ! A53 A(3,15,22) 102.4428 -DE/DX = 0.0 ! ! A54 A(16,15,19) 106.4563 -DE/DX = 0.0 ! ! A55 A(16,15,22) 121.8329 -DE/DX = 0.0 ! ! A56 A(19,15,22) 131.7061 -DE/DX = 0.0 ! ! A57 A(15,16,17) 108.6687 -DE/DX = 0.0 ! ! A58 A(1,17,16) 85.0819 -DE/DX = 0.0 ! ! A59 A(1,17,23) 106.9017 -DE/DX = 0.0 ! ! A60 A(2,17,16) 110.2733 -DE/DX = 0.0 ! ! A61 A(2,17,23) 102.5361 -DE/DX = 0.0 ! ! A62 A(16,17,18) 106.4735 -DE/DX = 0.0 ! ! A63 A(16,17,23) 121.8568 -DE/DX = 0.0 ! ! A64 A(18,17,23) 131.6649 -DE/DX = 0.0 ! ! A65 A(1,18,8) 45.4574 -DE/DX = 0.0 ! ! A66 A(1,18,12) 52.6694 -DE/DX = 0.0 ! ! A67 A(1,18,13) 73.8096 -DE/DX = 0.0 ! ! A68 A(1,18,19) 90.5009 -DE/DX = 0.0 ! ! A69 A(1,18,20) 117.0172 -DE/DX = 0.0 ! ! A70 A(2,18,13) 48.775 -DE/DX = 0.0 ! ! A71 A(2,18,19) 107.2509 -DE/DX = 0.0 ! ! A72 A(8,18,12) 47.4815 -DE/DX = 0.0 ! ! A73 A(8,18,13) 54.4633 -DE/DX = 0.0 ! ! A74 A(8,18,17) 83.061 -DE/DX = 0.0 ! ! A75 A(8,18,19) 130.9255 -DE/DX = 0.0 ! ! A76 A(8,18,20) 74.4484 -DE/DX = 0.0 ! ! A77 A(12,18,17) 124.0005 -DE/DX = 0.0 ! ! A78 A(12,18,19) 91.742 -DE/DX = 0.0 ! ! A79 A(13,18,17) 137.5032 -DE/DX = 0.0 ! ! A80 A(13,18,19) 99.619 -DE/DX = 0.0 ! ! A81 A(13,18,20) 53.9192 -DE/DX = 0.0 ! ! A82 A(17,18,19) 108.8004 -DE/DX = 0.0 ! ! A83 A(17,18,20) 121.0322 -DE/DX = 0.0 ! ! A84 A(19,18,20) 127.2158 -DE/DX = 0.0 ! ! A85 A(3,19,10) 48.7033 -DE/DX = 0.0 ! ! A86 A(3,19,18) 107.2416 -DE/DX = 0.0 ! ! A87 A(4,19,7) 45.3764 -DE/DX = 0.0 ! ! A88 A(4,19,9) 52.6087 -DE/DX = 0.0 ! ! A89 A(4,19,10) 73.7048 -DE/DX = 0.0 ! ! A90 A(4,19,15) 74.9485 -DE/DX = 0.0 ! ! A91 A(4,19,18) 90.2025 -DE/DX = 0.0 ! ! A92 A(4,19,21) 117.1928 -DE/DX = 0.0 ! ! A93 A(7,19,9) 47.4576 -DE/DX = 0.0 ! ! A94 A(7,19,10) 54.3589 -DE/DX = 0.0 ! ! A95 A(7,19,15) 82.4289 -DE/DX = 0.0 ! ! A96 A(7,19,18) 130.861 -DE/DX = 0.0 ! ! A97 A(7,19,21) 74.9099 -DE/DX = 0.0 ! ! A98 A(9,19,15) 123.633 -DE/DX = 0.0 ! ! A99 A(9,19,18) 92.1066 -DE/DX = 0.0 ! ! A100 A(10,19,15) 136.7804 -DE/DX = 0.0 ! ! A101 A(10,19,18) 100.2965 -DE/DX = 0.0 ! ! A102 A(10,19,21) 53.6077 -DE/DX = 0.0 ! ! A103 A(15,19,18) 108.8281 -DE/DX = 0.0 ! ! A104 A(15,19,21) 121.0609 -DE/DX = 0.0 ! ! A105 A(18,19,21) 127.2166 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.3819 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 32.1063 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -68.9483 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -3.2099 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -162.7217 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 96.2237 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1193 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.2426 -DE/DX = 0.0 ! ! D9 D(2,1,4,19) 47.8344 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -165.4109 -DE/DX = 0.0 ! ! D11 D(5,1,4,6) -0.049 -DE/DX = 0.0 ! ! D12 D(5,1,4,19) -117.4572 -DE/DX = 0.0 ! ! D13 D(17,1,4,3) -77.0328 -DE/DX = 0.0 ! ! D14 D(17,1,4,6) 88.3291 -DE/DX = 0.0 ! ! D15 D(17,1,4,19) -29.0791 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -48.1134 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 117.2485 -DE/DX = 0.0 ! ! D18 D(18,1,4,19) -0.1597 -DE/DX = 0.0 ! ! D19 D(4,1,17,16) -35.3068 -DE/DX = 0.0 ! ! D20 D(4,1,17,23) -157.1447 -DE/DX = 0.0 ! ! D21 D(5,1,17,16) 83.424 -DE/DX = 0.0 ! ! D22 D(5,1,17,23) -38.4139 -DE/DX = 0.0 ! ! D23 D(4,1,18,8) 155.9088 -DE/DX = 0.0 ! ! D24 D(4,1,18,12) 92.1373 -DE/DX = 0.0 ! ! D25 D(4,1,18,13) 100.2016 -DE/DX = 0.0 ! ! D26 D(4,1,18,19) 0.3286 -DE/DX = 0.0 ! ! D27 D(4,1,18,20) 133.4379 -DE/DX = 0.0 ! ! D28 D(5,1,18,8) -82.0039 -DE/DX = 0.0 ! ! D29 D(5,1,18,12) -145.7753 -DE/DX = 0.0 ! ! D30 D(5,1,18,13) -137.711 -DE/DX = 0.0 ! ! D31 D(5,1,18,19) 122.416 -DE/DX = 0.0 ! ! D32 D(5,1,18,20) -104.4747 -DE/DX = 0.0 ! ! D33 D(1,2,12,9) -30.1089 -DE/DX = 0.0 ! ! D34 D(1,2,12,13) -154.8927 -DE/DX = 0.0 ! ! D35 D(1,2,12,14) 89.4474 -DE/DX = 0.0 ! ! D36 D(8,2,12,9) 169.8804 -DE/DX = 0.0 ! ! D37 D(8,2,12,13) 45.0966 -DE/DX = 0.0 ! ! D38 D(8,2,12,14) -70.5633 -DE/DX = 0.0 ! ! D39 D(17,2,12,9) 66.333 -DE/DX = 0.0 ! ! D40 D(17,2,12,13) -58.4508 -DE/DX = 0.0 ! ! D41 D(17,2,12,14) -174.1107 -DE/DX = 0.0 ! ! D42 D(8,2,17,16) 150.467 -DE/DX = 0.0 ! ! D43 D(8,2,17,23) 19.2791 -DE/DX = 0.0 ! ! D44 D(12,2,17,16) -90.0947 -DE/DX = 0.0 ! ! D45 D(12,2,17,23) 138.7174 -DE/DX = 0.0 ! ! D46 D(20,2,17,16) -125.404 -DE/DX = 0.0 ! ! D47 D(20,2,17,23) 103.4081 -DE/DX = 0.0 ! ! D48 D(7,3,4,1) 168.2837 -DE/DX = 0.0 ! ! D49 D(7,3,4,6) 3.0437 -DE/DX = 0.0 ! ! D50 D(9,3,4,1) -32.0659 -DE/DX = 0.0 ! ! D51 D(9,3,4,6) 162.6941 -DE/DX = 0.0 ! ! D52 D(15,3,4,1) 92.0189 -DE/DX = 0.0 ! ! D53 D(15,3,4,6) -73.2211 -DE/DX = 0.0 ! ! D54 D(21,3,4,1) 68.4426 -DE/DX = 0.0 ! ! D55 D(21,3,4,6) -96.7974 -DE/DX = 0.0 ! ! D56 D(4,3,9,10) 155.1837 -DE/DX = 0.0 ! ! D57 D(4,3,9,11) -89.1423 -DE/DX = 0.0 ! ! D58 D(4,3,9,12) 30.4362 -DE/DX = 0.0 ! ! D59 D(7,3,9,10) -44.6827 -DE/DX = 0.0 ! ! D60 D(7,3,9,11) 70.9913 -DE/DX = 0.0 ! ! D61 D(7,3,9,12) -169.4301 -DE/DX = 0.0 ! ! D62 D(15,3,9,10) 58.3406 -DE/DX = 0.0 ! ! D63 D(15,3,9,11) 174.0146 -DE/DX = 0.0 ! ! D64 D(15,3,9,12) -66.4069 -DE/DX = 0.0 ! ! D65 D(4,3,15,16) -27.909 -DE/DX = 0.0 ! ! D66 D(4,3,15,22) 103.0694 -DE/DX = 0.0 ! ! D67 D(7,3,15,16) -149.6455 -DE/DX = 0.0 ! ! D68 D(7,3,15,22) -18.6671 -DE/DX = 0.0 ! ! D69 D(9,3,15,16) 91.1488 -DE/DX = 0.0 ! ! D70 D(9,3,15,22) -137.8727 -DE/DX = 0.0 ! ! D71 D(21,3,15,16) 125.4967 -DE/DX = 0.0 ! ! D72 D(21,3,15,22) -103.5248 -DE/DX = 0.0 ! ! D73 D(1,4,19,7) -155.9791 -DE/DX = 0.0 ! ! D74 D(1,4,19,9) -92.1688 -DE/DX = 0.0 ! ! D75 D(1,4,19,10) -100.3442 -DE/DX = 0.0 ! ! D76 D(1,4,19,15) 109.794 -DE/DX = 0.0 ! ! D77 D(1,4,19,18) 0.3281 -DE/DX = 0.0 ! ! D78 D(1,4,19,21) -132.6569 -DE/DX = 0.0 ! ! D79 D(6,4,19,7) 81.9448 -DE/DX = 0.0 ! ! D80 D(6,4,19,9) 145.7551 -DE/DX = 0.0 ! ! D81 D(6,4,19,10) 137.5798 -DE/DX = 0.0 ! ! D82 D(6,4,19,15) -12.2821 -DE/DX = 0.0 ! ! D83 D(6,4,19,18) -121.748 -DE/DX = 0.0 ! ! D84 D(6,4,19,21) 105.267 -DE/DX = 0.0 ! ! D85 D(3,9,12,2) -0.2337 -DE/DX = 0.0 ! ! D86 D(3,9,12,13) 124.3372 -DE/DX = 0.0 ! ! D87 D(3,9,12,14) -118.7299 -DE/DX = 0.0 ! ! D88 D(3,9,12,18) 49.4204 -DE/DX = 0.0 ! ! D89 D(3,9,12,20) 66.8586 -DE/DX = 0.0 ! ! D90 D(10,9,12,2) -124.7647 -DE/DX = 0.0 ! ! D91 D(10,9,12,13) -0.1938 -DE/DX = 0.0 ! ! D92 D(10,9,12,14) 116.7391 -DE/DX = 0.0 ! ! D93 D(10,9,12,18) -75.1106 -DE/DX = 0.0 ! ! D94 D(10,9,12,20) -57.6724 -DE/DX = 0.0 ! ! D95 D(11,9,12,2) 118.2988 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) -117.1303 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -0.1974 -DE/DX = 0.0 ! ! D98 D(11,9,12,18) 167.9529 -DE/DX = 0.0 ! ! D99 D(11,9,12,20) -174.6089 -DE/DX = 0.0 ! ! D100 D(19,9,12,2) -49.8668 -DE/DX = 0.0 ! ! D101 D(19,9,12,13) 74.7041 -DE/DX = 0.0 ! ! D102 D(19,9,12,14) -168.363 -DE/DX = 0.0 ! ! D103 D(19,9,12,18) -0.2127 -DE/DX = 0.0 ! ! D104 D(19,9,12,20) 17.2255 -DE/DX = 0.0 ! ! D105 D(21,9,12,2) -67.506 -DE/DX = 0.0 ! ! D106 D(21,9,12,13) 57.0649 -DE/DX = 0.0 ! ! D107 D(21,9,12,14) 173.9977 -DE/DX = 0.0 ! ! D108 D(21,9,12,18) -17.8519 -DE/DX = 0.0 ! ! D109 D(21,9,12,20) -0.4137 -DE/DX = 0.0 ! ! D110 D(11,9,19,4) -56.8498 -DE/DX = 0.0 ! ! D111 D(11,9,19,7) 3.2438 -DE/DX = 0.0 ! ! D112 D(11,9,19,15) -31.1415 -DE/DX = 0.0 ! ! D113 D(11,9,19,18) -145.4939 -DE/DX = 0.0 ! ! D114 D(12,9,19,4) 89.0838 -DE/DX = 0.0 ! ! D115 D(12,9,19,7) 149.1774 -DE/DX = 0.0 ! ! D116 D(12,9,19,15) 114.7921 -DE/DX = 0.0 ! ! D117 D(12,9,19,18) 0.4397 -DE/DX = 0.0 ! ! D118 D(19,9,21,3) 56.4164 -DE/DX = 0.0 ! ! D119 D(9,12,18,1) -88.8617 -DE/DX = 0.0 ! ! D120 D(9,12,18,8) -149.0228 -DE/DX = 0.0 ! ! D121 D(9,12,18,17) -113.7292 -DE/DX = 0.0 ! ! D122 D(9,12,18,19) 0.4396 -DE/DX = 0.0 ! ! D123 D(14,12,18,1) 57.5523 -DE/DX = 0.0 ! ! D124 D(14,12,18,8) -2.6088 -DE/DX = 0.0 ! ! D125 D(14,12,18,17) 32.6848 -DE/DX = 0.0 ! ! D126 D(14,12,18,19) 146.8537 -DE/DX = 0.0 ! ! D127 D(18,12,20,2) -56.9844 -DE/DX = 0.0 ! ! D128 D(3,15,16,17) -68.1603 -DE/DX = 0.0 ! ! D129 D(19,15,16,17) -8.665 -DE/DX = 0.0 ! ! D130 D(22,15,16,17) 172.0368 -DE/DX = 0.0 ! ! D131 D(16,15,19,4) -79.6307 -DE/DX = 0.0 ! ! D132 D(16,15,19,7) -125.3595 -DE/DX = 0.0 ! ! D133 D(16,15,19,9) -100.5402 -DE/DX = 0.0 ! ! D134 D(16,15,19,10) -124.3584 -DE/DX = 0.0 ! ! D135 D(16,15,19,18) 5.3308 -DE/DX = 0.0 ! ! D136 D(16,15,19,21) 167.3862 -DE/DX = 0.0 ! ! D137 D(22,15,19,4) 99.5706 -DE/DX = 0.0 ! ! D138 D(22,15,19,7) 53.8418 -DE/DX = 0.0 ! ! D139 D(22,15,19,9) 78.6611 -DE/DX = 0.0 ! ! D140 D(22,15,19,10) 54.8429 -DE/DX = 0.0 ! ! D141 D(22,15,19,18) -175.4679 -DE/DX = 0.0 ! ! D142 D(22,15,19,21) -13.4125 -DE/DX = 0.0 ! ! D143 D(15,16,17,1) 81.0852 -DE/DX = 0.0 ! ! D144 D(15,16,17,2) 67.8185 -DE/DX = 0.0 ! ! D145 D(15,16,17,18) 8.659 -DE/DX = 0.0 ! ! D146 D(15,16,17,23) -172.0518 -DE/DX = 0.0 ! ! D147 D(16,17,18,8) 125.6556 -DE/DX = 0.0 ! ! D148 D(16,17,18,12) 100.2521 -DE/DX = 0.0 ! ! D149 D(16,17,18,13) 123.946 -DE/DX = 0.0 ! ! D150 D(16,17,18,19) -5.3149 -DE/DX = 0.0 ! ! D151 D(16,17,18,20) -167.2003 -DE/DX = 0.0 ! ! D152 D(23,17,18,8) -53.5362 -DE/DX = 0.0 ! ! D153 D(23,17,18,12) -78.9397 -DE/DX = 0.0 ! ! D154 D(23,17,18,13) -55.2458 -DE/DX = 0.0 ! ! D155 D(23,17,18,19) 175.4933 -DE/DX = 0.0 ! ! D156 D(23,17,18,20) 13.6078 -DE/DX = 0.0 ! ! D157 D(1,18,19,3) 23.5412 -DE/DX = 0.0 ! ! D158 D(1,18,19,4) -0.1637 -DE/DX = 0.0 ! ! D159 D(1,18,19,7) 22.0558 -DE/DX = 0.0 ! ! D160 D(1,18,19,9) 52.4245 -DE/DX = 0.0 ! ! D161 D(1,18,19,10) 73.305 -DE/DX = 0.0 ! ! D162 D(1,18,19,15) -74.3111 -DE/DX = 0.0 ! ! D163 D(1,18,19,21) 125.0435 -DE/DX = 0.0 ! ! D164 D(2,18,19,3) -0.4551 -DE/DX = 0.0 ! ! D165 D(2,18,19,4) -24.1601 -DE/DX = 0.0 ! ! D166 D(2,18,19,7) -1.9406 -DE/DX = 0.0 ! ! D167 D(2,18,19,9) 28.4281 -DE/DX = 0.0 ! ! D168 D(2,18,19,10) 49.3087 -DE/DX = 0.0 ! ! D169 D(2,18,19,15) -98.3074 -DE/DX = 0.0 ! ! D170 D(2,18,19,21) 101.0471 -DE/DX = 0.0 ! ! D171 D(8,18,19,3) 0.5878 -DE/DX = 0.0 ! ! D172 D(8,18,19,4) -23.1172 -DE/DX = 0.0 ! ! D173 D(8,18,19,7) -0.8976 -DE/DX = 0.0 ! ! D174 D(8,18,19,9) 29.471 -DE/DX = 0.0 ! ! D175 D(8,18,19,10) 50.3516 -DE/DX = 0.0 ! ! D176 D(8,18,19,15) -97.2645 -DE/DX = 0.0 ! ! D177 D(8,18,19,21) 102.0901 -DE/DX = 0.0 ! ! D178 D(12,18,19,3) -29.1254 -DE/DX = 0.0 ! ! D179 D(12,18,19,4) -52.8304 -DE/DX = 0.0 ! ! D180 D(12,18,19,7) -30.6109 -DE/DX = 0.0 ! ! D181 D(12,18,19,9) -0.2422 -DE/DX = 0.0 ! ! D182 D(12,18,19,10) 20.6384 -DE/DX = 0.0 ! ! D183 D(12,18,19,15) -126.9778 -DE/DX = 0.0 ! ! D184 D(12,18,19,21) 72.3768 -DE/DX = 0.0 ! ! D185 D(13,18,19,3) -50.1188 -DE/DX = 0.0 ! ! D186 D(13,18,19,4) -73.8238 -DE/DX = 0.0 ! ! D187 D(13,18,19,7) -51.6043 -DE/DX = 0.0 ! ! D188 D(13,18,19,9) -21.2356 -DE/DX = 0.0 ! ! D189 D(13,18,19,10) -0.355 -DE/DX = 0.0 ! ! D190 D(13,18,19,15) -147.9712 -DE/DX = 0.0 ! ! D191 D(13,18,19,21) 51.3834 -DE/DX = 0.0 ! ! D192 D(17,18,19,3) 97.8407 -DE/DX = 0.0 ! ! D193 D(17,18,19,4) 74.1358 -DE/DX = 0.0 ! ! D194 D(17,18,19,7) 96.3553 -DE/DX = 0.0 ! ! D195 D(17,18,19,9) 126.724 -DE/DX = 0.0 ! ! D196 D(17,18,19,10) 147.6046 -DE/DX = 0.0 ! ! D197 D(17,18,19,15) -0.0116 -DE/DX = 0.0 ! ! D198 D(17,18,19,21) -160.657 -DE/DX = 0.0 ! ! D199 D(20,18,19,3) -101.7041 -DE/DX = 0.0 ! ! D200 D(20,18,19,4) -125.4091 -DE/DX = 0.0 ! ! D201 D(20,18,19,7) -103.1895 -DE/DX = 0.0 ! ! D202 D(20,18,19,9) -72.8209 -DE/DX = 0.0 ! ! D203 D(20,18,19,10) -51.9403 -DE/DX = 0.0 ! ! D204 D(20,18,19,15) 160.4436 -DE/DX = 0.0 ! ! D205 D(20,18,19,21) -0.2018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805780 0.718783 1.434793 2 6 0 -1.276483 1.382552 0.321154 3 6 0 -1.281500 -1.370136 0.339098 4 6 0 -0.807231 -0.693776 1.443353 5 1 0 -0.226322 1.252239 2.179906 6 1 0 -0.228188 -1.219237 2.194431 7 1 0 -1.112030 -2.439783 0.255679 8 1 0 -1.106151 2.451074 0.225628 9 6 0 -2.396207 -0.782081 -0.508691 10 1 0 -2.352439 -1.179914 -1.527126 11 1 0 -3.344251 -1.128623 -0.075993 12 6 0 -2.391318 0.786993 -0.521463 13 1 0 -2.341668 1.168025 -1.546088 14 1 0 -3.338682 1.146200 -0.097756 15 6 0 1.443593 -1.173803 -0.215565 16 8 0 1.993678 -0.009192 0.420167 17 6 0 1.455164 1.159490 -0.216510 18 6 0 0.389203 0.686544 -1.130459 19 6 0 0.382533 -0.691229 -1.129541 20 1 0 -0.033687 1.339696 -1.875582 21 1 0 -0.049260 -1.341212 -1.872243 22 8 0 1.843570 -2.291502 0.039054 23 8 0 1.865461 2.273763 0.036796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379255 0.000000 3 C 2.406333 2.752752 0.000000 4 C 1.412585 2.406381 1.379049 0.000000 5 H 1.084223 2.138872 3.373251 2.160310 0.000000 6 H 2.160227 3.373039 2.138808 1.084213 2.471519 7 H 3.385356 3.826431 1.086196 2.133545 4.256542 8 H 2.133808 1.086222 3.826914 3.385600 2.455709 9 C 2.925609 2.574503 1.518923 2.518556 4.009416 10 H 3.843198 3.337673 2.160067 3.383452 4.917096 11 H 3.484138 3.277101 2.117916 2.988976 4.525379 12 C 2.519033 1.519063 2.573998 2.926178 3.493001 13 H 3.383257 2.160379 3.334688 3.841558 4.285418 14 H 2.991152 2.117549 3.279449 3.488377 3.858208 15 C 3.371237 3.771185 2.787890 2.837013 3.796390 16 O 3.065351 3.555377 3.547609 3.059518 3.101014 17 C 2.834236 2.792980 3.767896 3.362762 2.928960 18 C 2.830113 2.316489 3.029980 3.156144 3.414293 19 C 3.158485 3.026123 2.320953 2.834665 3.885899 20 H 3.455466 2.524288 3.715513 3.968465 4.061002 21 H 3.968928 3.706206 2.531656 3.462206 4.814275 22 O 4.246052 4.828352 3.271851 3.398754 4.628801 23 O 3.392327 3.278251 4.824184 4.234143 3.164172 6 7 8 9 10 6 H 0.000000 7 H 2.455538 0.000000 8 H 4.256546 4.890953 0.000000 9 C 3.492604 2.231893 3.557635 0.000000 10 H 4.285321 2.510832 4.220126 1.094256 0.000000 11 H 3.856538 2.609972 4.232528 1.098228 1.758439 12 C 4.010009 3.557050 2.231360 1.569134 2.209433 13 H 4.915008 4.216000 2.512309 2.209544 2.348041 14 H 4.530406 4.235819 2.606045 2.185268 2.902857 15 C 2.933427 2.890672 4.453716 3.870844 4.016229 16 O 3.090131 3.947182 3.962284 4.553155 4.904210 17 C 3.782149 4.446146 2.902415 4.322977 4.657077 18 C 3.881760 3.734836 2.681161 3.209667 3.340301 19 C 3.420608 2.685143 3.731854 2.848702 2.806592 20 H 4.811546 4.470968 2.607763 3.457142 3.441870 21 H 4.072435 2.619998 4.460888 2.771292 2.334472 22 O 3.176096 2.967236 5.588175 4.533661 4.614655 23 O 4.608665 5.579505 2.982881 5.272339 5.671369 11 12 13 14 15 11 H 0.000000 12 C 2.185431 0.000000 13 H 2.905330 1.094307 0.000000 14 H 2.274933 1.098206 1.758460 0.000000 15 C 4.790091 4.317967 4.645714 5.316620 0.000000 16 O 5.476566 4.555081 4.903797 5.480624 1.436338 17 C 5.318795 3.876490 4.022907 4.795336 2.333322 18 C 4.283153 2.848204 2.803967 3.895496 2.325868 19 C 3.897459 3.201429 3.324396 4.276467 1.481242 20 H 4.504547 2.774444 2.337694 3.757805 3.354950 21 H 3.758812 3.440799 3.414350 4.489579 2.236340 22 O 5.317801 5.265509 5.656609 6.220309 1.214110 23 O 6.223346 4.543380 4.629051 5.326595 3.482437 16 17 18 19 20 16 O 0.000000 17 C 1.435678 0.000000 18 C 2.337269 1.481638 0.000000 19 C 2.337211 2.325795 1.377790 0.000000 20 H 3.346666 2.236442 1.077336 2.203287 0.000000 21 H 3.347090 3.355332 2.203245 1.077278 2.680956 22 O 2.318775 3.482171 3.514498 2.461933 4.513926 23 O 2.318468 1.214130 2.461927 3.514341 2.852444 21 22 23 21 H 0.000000 22 O 2.852877 0.000000 23 O 4.514269 4.565318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.796922 -0.715094 1.432597 2 6 0 1.276301 -1.378571 0.322490 3 6 0 1.272730 1.374137 0.337534 4 6 0 0.793969 0.697471 1.439662 5 1 0 0.214677 -1.249557 2.174809 6 1 0 0.208841 1.221927 2.186715 7 1 0 1.100466 2.443167 0.251968 8 1 0 1.109835 -2.447713 0.227088 9 6 0 2.394280 0.788640 -0.502969 10 1 0 2.355361 1.185271 -1.522070 11 1 0 3.338654 1.138559 -0.064997 12 6 0 2.394302 -0.780454 -0.514101 13 1 0 2.351937 -1.162709 -1.538597 14 1 0 3.340224 -1.136291 -0.084371 15 6 0 -1.448389 1.168812 -0.233153 16 8 0 -1.998664 0.003174 0.400527 17 6 0 -1.452765 -1.164505 -0.231685 18 6 0 -0.382834 -0.689227 -1.139766 19 6 0 -0.380415 0.688561 -1.140274 20 1 0 0.046503 -1.341849 -1.881660 21 1 0 0.053795 1.339097 -1.881080 22 8 0 -1.853319 2.285536 0.017888 23 8 0 -1.861130 -2.279774 0.020357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978756 0.8865965 0.6629589 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08703 -19.04106 -19.04054 -10.26595 -10.26491 Alpha occ. eigenvalues -- -10.16715 -10.16618 -10.16526 -10.16418 -10.15351 Alpha occ. eigenvalues -- -10.15269 -10.14635 -10.14506 -1.11497 -1.07059 Alpha occ. eigenvalues -- -1.02651 -0.87660 -0.82408 -0.77523 -0.77421 Alpha occ. eigenvalues -- -0.68758 -0.64736 -0.62534 -0.60551 -0.57766 Alpha occ. eigenvalues -- -0.54027 -0.50195 -0.49551 -0.49317 -0.46826 Alpha occ. eigenvalues -- -0.45869 -0.45293 -0.44117 -0.43142 -0.42041 Alpha occ. eigenvalues -- -0.41967 -0.40104 -0.38319 -0.37298 -0.36229 Alpha occ. eigenvalues -- -0.36018 -0.34215 -0.30264 -0.29070 -0.27066 Alpha occ. eigenvalues -- -0.26491 -0.23929 Alpha virt. eigenvalues -- -0.06769 -0.04790 0.02547 0.05128 0.07398 Alpha virt. eigenvalues -- 0.11563 0.11840 0.12086 0.13055 0.15459 Alpha virt. eigenvalues -- 0.15585 0.16492 0.16648 0.19170 0.19997 Alpha virt. eigenvalues -- 0.20969 0.23295 0.23549 0.23863 0.26466 Alpha virt. eigenvalues -- 0.28697 0.30759 0.33595 0.37799 0.41959 Alpha virt. eigenvalues -- 0.44004 0.47778 0.48630 0.61376 0.63778 Alpha virt. eigenvalues -- 0.65198 0.67898 0.68561 0.69337 0.72564 Alpha virt. eigenvalues -- 0.72670 0.74392 0.75281 0.75395 0.76449 Alpha virt. eigenvalues -- 0.78144 0.78705 0.81849 0.82893 0.86715 Alpha virt. eigenvalues -- 0.87913 0.88213 0.91482 0.92793 0.94249 Alpha virt. eigenvalues -- 0.98180 0.99238 1.00018 1.00297 1.02493 Alpha virt. eigenvalues -- 1.02559 1.05287 1.06034 1.07667 1.08421 Alpha virt. eigenvalues -- 1.10256 1.11513 1.19261 1.22249 1.25687 Alpha virt. eigenvalues -- 1.32841 1.34997 1.41947 1.45369 1.47319 Alpha virt. eigenvalues -- 1.49737 1.55186 1.56713 1.57829 1.61137 Alpha virt. eigenvalues -- 1.61245 1.66522 1.69302 1.72271 1.78767 Alpha virt. eigenvalues -- 1.81925 1.84264 2.09529 2.13040 2.21392 Alpha virt. eigenvalues -- 2.30474 2.87598 3.16384 3.33957 3.54148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221183 0.452272 -0.090788 0.411021 0.390897 -0.038253 2 C 0.452272 5.358365 -0.038405 -0.090815 -0.042640 0.003829 3 C -0.090788 -0.038405 5.358188 0.452512 0.003836 -0.042566 4 C 0.411021 -0.090815 0.452512 5.220593 -0.038224 0.390950 5 H 0.390897 -0.042640 0.003836 -0.038224 0.469198 -0.003381 6 H -0.038253 0.003829 -0.042566 0.390950 -0.003381 0.469156 7 H 0.004412 0.000071 0.379858 -0.041140 -0.000047 -0.003909 8 H -0.041105 0.380065 0.000072 0.004410 -0.003900 -0.000047 9 C -0.007670 -0.049583 0.288791 -0.081758 -0.000040 0.003063 10 H -0.000115 0.002740 -0.041632 0.004029 0.000002 -0.000047 11 H 0.000381 0.003118 -0.048050 -0.001601 -0.000004 -0.000055 12 C -0.081561 0.288681 -0.049639 -0.007671 0.003065 -0.000040 13 H 0.004019 -0.041669 0.002734 -0.000112 -0.000047 0.000002 14 H -0.001548 -0.047981 0.003126 0.000363 -0.000056 -0.000004 15 C 0.001553 0.000286 -0.011060 -0.017783 0.000042 0.001325 16 O 0.003537 -0.001318 -0.001406 0.003756 -0.000261 -0.000236 17 C -0.017953 -0.010961 0.000277 0.001510 0.001361 0.000042 18 C -0.010844 0.041381 -0.009438 -0.022791 0.001034 -0.000231 19 C -0.022750 -0.009646 0.041432 -0.010670 -0.000231 0.001042 20 H 0.000324 -0.007620 0.000644 0.000088 -0.000011 0.000000 21 H 0.000084 0.000645 -0.007492 0.000336 0.000000 -0.000011 22 O 0.000103 0.000004 -0.002222 -0.002205 0.000001 0.000428 23 O -0.002227 -0.002123 0.000004 0.000104 0.000469 0.000001 7 8 9 10 11 12 1 C 0.004412 -0.041105 -0.007670 -0.000115 0.000381 -0.081561 2 C 0.000071 0.380065 -0.049583 0.002740 0.003118 0.288681 3 C 0.379858 0.000072 0.288791 -0.041632 -0.048050 -0.049639 4 C -0.041140 0.004410 -0.081758 0.004029 -0.001601 -0.007671 5 H -0.000047 -0.003900 -0.000040 0.000002 -0.000004 0.003065 6 H -0.003909 -0.000047 0.003063 -0.000047 -0.000055 -0.000040 7 H 0.483305 0.000000 -0.038164 -0.001284 -0.000790 0.002807 8 H 0.000000 0.483562 0.002807 -0.000058 -0.000033 -0.038321 9 C -0.038164 0.002807 5.387979 0.367000 0.375708 0.250790 10 H -0.001284 -0.000058 0.367000 0.534032 -0.029936 -0.035217 11 H -0.000790 -0.000033 0.375708 -0.029936 0.517961 -0.039645 12 C 0.002807 -0.038321 0.250790 -0.035217 -0.039645 5.388313 13 H -0.000059 -0.001258 -0.035251 -0.006282 0.002692 0.366906 14 H -0.000033 -0.000803 -0.039581 0.002671 -0.007515 0.375646 15 C 0.002092 -0.000034 0.000250 0.000073 -0.000021 0.000042 16 O 0.000046 0.000044 -0.000005 0.000000 0.000000 -0.000005 17 C -0.000034 0.002040 0.000045 0.000004 0.000001 0.000275 18 C 0.000589 -0.010107 -0.005395 0.000829 0.000066 -0.019051 19 C -0.010143 0.000596 -0.018947 -0.002758 0.001313 -0.005569 20 H -0.000009 0.000116 -0.000276 -0.000152 0.000006 -0.000629 21 H 0.000123 -0.000009 -0.000573 0.003979 0.000011 -0.000285 22 O 0.002673 0.000000 0.000022 0.000002 0.000000 0.000000 23 O 0.000000 0.002515 0.000000 0.000000 0.000000 0.000021 13 14 15 16 17 18 1 C 0.004019 -0.001548 0.001553 0.003537 -0.017953 -0.010844 2 C -0.041669 -0.047981 0.000286 -0.001318 -0.010961 0.041381 3 C 0.002734 0.003126 -0.011060 -0.001406 0.000277 -0.009438 4 C -0.000112 0.000363 -0.017783 0.003756 0.001510 -0.022791 5 H -0.000047 -0.000056 0.000042 -0.000261 0.001361 0.001034 6 H 0.000002 -0.000004 0.001325 -0.000236 0.000042 -0.000231 7 H -0.000059 -0.000033 0.002092 0.000046 -0.000034 0.000589 8 H -0.001258 -0.000803 -0.000034 0.000044 0.002040 -0.010107 9 C -0.035251 -0.039581 0.000250 -0.000005 0.000045 -0.005395 10 H -0.006282 0.002671 0.000073 0.000000 0.000004 0.000829 11 H 0.002692 -0.007515 -0.000021 0.000000 0.000001 0.000066 12 C 0.366906 0.375646 0.000042 -0.000005 0.000275 -0.019051 13 H 0.534239 -0.029931 0.000005 0.000000 0.000075 -0.002772 14 H -0.029931 0.517818 0.000001 0.000000 -0.000021 0.001314 15 C 0.000005 0.000001 4.712579 0.182323 -0.079652 -0.044328 16 O 0.000000 0.000000 0.182323 8.414244 0.182666 -0.098308 17 C 0.000075 -0.000021 -0.079652 0.182666 4.712436 0.060954 18 C -0.002772 0.001314 -0.044328 -0.098308 0.060954 5.944411 19 C 0.000868 0.000070 0.061228 -0.098105 -0.044376 0.167006 20 H 0.003962 0.000011 0.003724 0.001479 -0.028582 0.379605 21 H -0.000156 0.000006 -0.028641 0.001480 0.003733 -0.032328 22 O 0.000000 0.000000 0.557338 -0.041423 -0.000755 0.003515 23 O 0.000002 0.000000 -0.000749 -0.041461 0.557291 -0.080230 19 20 21 22 23 1 C -0.022750 0.000324 0.000084 0.000103 -0.002227 2 C -0.009646 -0.007620 0.000645 0.000004 -0.002123 3 C 0.041432 0.000644 -0.007492 -0.002222 0.000004 4 C -0.010670 0.000088 0.000336 -0.002205 0.000104 5 H -0.000231 -0.000011 0.000000 0.000001 0.000469 6 H 0.001042 0.000000 -0.000011 0.000428 0.000001 7 H -0.010143 -0.000009 0.000123 0.002673 0.000000 8 H 0.000596 0.000116 -0.000009 0.000000 0.002515 9 C -0.018947 -0.000276 -0.000573 0.000022 0.000000 10 H -0.002758 -0.000152 0.003979 0.000002 0.000000 11 H 0.001313 0.000006 0.000011 0.000000 0.000000 12 C -0.005569 -0.000629 -0.000285 0.000000 0.000021 13 H 0.000868 0.003962 -0.000156 0.000000 0.000002 14 H 0.000070 0.000011 0.000006 0.000000 0.000000 15 C 0.061228 0.003724 -0.028641 0.557338 -0.000749 16 O -0.098105 0.001479 0.001480 -0.041423 -0.041461 17 C -0.044376 -0.028582 0.003733 -0.000755 0.557291 18 C 0.167006 0.379605 -0.032328 0.003515 -0.080230 19 C 5.943490 -0.032315 0.379661 -0.080261 0.003512 20 H -0.032315 0.457379 -0.001025 -0.000005 -0.001059 21 H 0.379661 -0.001025 0.457534 -0.001066 -0.000005 22 O -0.080261 -0.000005 -0.001066 8.033693 -0.000001 23 O 0.003512 -0.001059 -0.000005 -0.000001 8.033580 Mulliken atomic charges: 1 1 C -0.174973 2 C -0.188696 3 C -0.188775 4 C -0.174903 5 H 0.218938 6 H 0.218944 7 H 0.219636 8 H 0.219448 9 C -0.399213 10 H 0.202121 11 H 0.226391 12 C -0.398913 13 H 0.202032 14 H 0.226446 15 C 0.659407 16 O -0.507046 17 C 0.659623 18 C -0.264880 19 C -0.264447 20 H 0.224343 21 H 0.223998 22 O -0.469839 23 O -0.469645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043966 2 C 0.030753 3 C 0.030862 4 C 0.044040 9 C 0.029299 12 C 0.029566 15 C 0.659407 16 O -0.507046 17 C 0.659623 18 C -0.040536 19 C -0.040449 22 O -0.469839 23 O -0.469645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1886.3322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6741 Y= -0.0152 Z= -1.8723 Tot= 5.9750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6493 YY= -81.8841 ZZ= -70.5515 XY= 0.0013 XZ= 0.1049 YZ= 0.0162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6210 YY= -3.8558 ZZ= 7.4768 XY= 0.0013 XZ= 0.1049 YZ= 0.0162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0894 YYY= -0.1599 ZZZ= 0.9971 XYY= 25.9124 XXY= 0.0754 XXZ= -10.4208 XZZ= -8.7475 YZZ= -0.0108 YYZ= -2.3869 XYZ= 0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.5607 YYYY= -855.9143 ZZZZ= -376.0189 XXXY= -0.1714 XXXZ= 2.5180 YYYX= 0.0841 YYYZ= 0.0916 ZZZX= -24.2629 ZZZY= -0.0329 XXYY= -381.2113 XXZZ= -275.0492 YYZZ= -183.2499 XXYZ= 0.0892 YYXZ= -2.6322 ZZXY= 0.0612 N-N= 8.159337793325D+02 E-N=-3.051825669716D+03 KE= 6.043810940970D+02 1|1|UNPC-CHWS-262|FTS|RB3LYP|3-21G|C10H10O3|AM5310|04-Dec-2012|0||# op t=(ts,modredundant,noeigen) b3lyp/3-21g geom=connectivity||Title Card Required||0,1|C,-0.8057795685,0.7187826082,1.4347934293|C,-1.276483028 ,1.3825524247,0.3211544357|C,-1.2815004774,-1.3701361152,0.3390981444| C,-0.8072305244,-0.6937758595,1.443353434|H,-0.2263224217,1.2522391721 ,2.1799056584|H,-0.2281879328,-1.2192366274,2.1944309444|H,-1.11203049 93,-2.4397825708,0.2556789803|H,-1.1061512713,2.4510743387,0.225628369 9|C,-2.3962072192,-0.7820812109,-0.5086914765|H,-2.3524393709,-1.17991 42003,-1.5271262901|H,-3.3442505436,-1.1286225215,-0.0759931525|C,-2.3 913180555,0.7869931024,-0.5214633913|H,-2.3416678851,1.1680253236,-1.5 460884567|H,-3.338682434,1.1461995259,-0.0977555122|C,1.4435930476,-1. 1738033317,-0.215565028|O,1.9936775064,-0.0091923715,0.4201666131|C,1. 4551639571,1.1594895786,-0.2165104486|C,0.3892031205,0.6865437993,-1.1 304588038|C,0.3825327465,-0.6912293682,-1.1295407229|H,-0.033687209,1. 3396959707,-1.8755822085|H,-0.0492599131,-1.3412123013,-1.8722426541|O ,1.84356988,-2.2915019217,0.0390539697|O,1.8654610956,2.2737625557,0.0 367961661||Version=EM64W-G09RevC.01|State=1-A|HF=-609.3209944|RMSD=6.6 87e-009|RMSF=2.695e-005|Dipole=-2.2278906,0.0120903,-0.7499304|Quadrup ole=-2.6909219,-2.8666779,5.5575998,0.0003341,-0.1272246,-0.0028719|PG =C01 [X(C10H10O3)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 19 minutes 45.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 13:10:12 2012.