Entering Link 1 = C:\G09W\l1.exe PID= 4276. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\diels-alder\endo\dielsalder_endo_op timisation.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; ---------------------------- dielsalder_endo_optimisation ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.64556 1.26294 -0.5337 C 0.86781 0.88106 -0.26651 C 0.28471 3.40888 -0.6229 C -0.95199 2.57415 -0.69587 H -1.40482 0.51018 -0.57592 H -1.93703 2.95461 -0.86863 C 1.75724 1.34676 -1.36084 H 2.73654 1.3737 -0.93055 H 1.78024 0.74422 -2.24476 C 1.21391 2.7601 -1.74617 H 2.06166 3.36134 -2.00056 H 0.55432 2.67664 -2.58454 H 0.14146 4.438 -0.87845 H 0.89799 -0.17131 -0.07546 C 0.99863 3.26718 1.57377 H 1.47358 4.20029 1.79431 C 1.79914 2.05373 1.51527 H 2.8353 2.30395 1.42219 C 0.02525 2.93419 2.72273 C 1.49456 1.21822 2.75038 O 2.02305 0.10423 3.00195 O -1.05308 3.55188 2.92079 O 0.49751 1.84843 3.57417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5835 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3563 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4851 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3275 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4938 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5956 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3141 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5624 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4549 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5422 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.522 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4387 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9854 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0082 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.004 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.8651 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 107.1136 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 112.9598 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.0303 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.5819 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.3379 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 102.7389 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 114.515 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 105.5192 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 107.5116 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 117.6248 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.0811 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 110.3245 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.8236 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 124.8438 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 105.0529 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 116.4239 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 104.8991 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.0692 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 113.2456 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.2477 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.3717 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 113.5955 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 102.9622 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 106.9423 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.6973 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 110.2391 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 106.2121 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 100.5243 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 121.7151 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 119.4327 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.3544 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 101.3697 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 103.3461 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 116.0216 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 105.3424 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 109.9545 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.3686 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 113.127 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 123.5118 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 113.0368 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 123.4385 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 124.3444 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 111.2777 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 124.3569 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 102.4884 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.2939 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 174.7954 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 53.1011 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2671 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -4.6436 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -126.3378 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.8094 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1839 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.7516 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.2551 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 159.553 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -79.6878 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 39.9182 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -77.9453 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 42.8139 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 162.4199 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 39.9485 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 160.7077 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -79.6864 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -25.2599 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -145.6665 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 88.3767 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 93.5369 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -26.8697 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -152.8265 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -145.1186 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 94.4749 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -31.4819 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 55.5753 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -123.4312 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 171.8169 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -7.1896 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.2145 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 112.7791 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -70.8986 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 166.7453 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 47.542 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 167.943 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.5869 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -73.6164 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 44.4371 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -77.919 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) 162.8778 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -148.6487 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 86.2851 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -24.2339 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 97.5465 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -27.5197 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -138.0387 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -25.1635 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -150.2297 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 99.2513 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 18.3492 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 144.328 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -96.1231 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -95.6532 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 30.3256 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 149.8745 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 143.2807 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -90.7405 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 28.8084 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -25.7762 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 98.6831 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -137.2025 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -141.2992 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -16.8399 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 107.2745 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 99.8681 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -135.6726 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -11.5582 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,22) -52.1442 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) 129.1244 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) 71.2793 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -107.4522 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,22) -162.2211 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 19.0475 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) 69.8566 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) -108.5382 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) 179.9356 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 1.5408 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -57.8673 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 123.7379 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -18.1009 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) 163.1666 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 9.9242 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) -168.4704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.645560 1.262936 -0.533701 2 6 0 0.867809 0.881061 -0.266515 3 6 0 0.284710 3.408882 -0.622899 4 6 0 -0.951987 2.574153 -0.695874 5 1 0 -1.404822 0.510182 -0.575917 6 1 0 -1.937030 2.954608 -0.868630 7 6 0 1.757243 1.346765 -1.360838 8 1 0 2.736543 1.373703 -0.930551 9 1 0 1.780239 0.744225 -2.244759 10 6 0 1.213909 2.760096 -1.746165 11 1 0 2.061660 3.361344 -2.000564 12 1 0 0.554316 2.676643 -2.584540 13 1 0 0.141459 4.437996 -0.878448 14 1 0 0.897987 -0.171312 -0.075463 15 6 0 0.998634 3.267183 1.573768 16 1 0 1.473583 4.200289 1.794309 17 6 0 1.799144 2.053729 1.515273 18 1 0 2.835304 2.303948 1.422189 19 6 0 0.025254 2.934188 2.722729 20 6 0 1.494564 1.218222 2.750382 21 8 0 2.023046 0.104225 3.001952 22 8 0 -1.053077 3.551881 2.920786 23 8 0 0.497508 1.848433 3.574167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583509 0.000000 3 C 2.340608 2.618567 0.000000 4 C 1.356277 2.522413 1.493827 0.000000 5 H 1.070000 2.323388 3.355471 2.116465 0.000000 6 H 2.154490 3.539670 2.280982 1.070000 2.518759 7 C 2.542566 1.485098 2.639173 3.047719 3.363722 8 H 3.407106 2.043479 3.201263 3.886053 4.245272 9 H 3.013517 2.182820 3.459398 3.634934 3.603391 10 C 2.677533 2.416593 1.595638 2.414289 3.645455 11 H 3.726129 3.253307 2.248949 3.376974 4.709059 12 H 2.764816 2.948836 2.111137 2.417957 3.544903 13 H 3.289263 3.681552 1.070000 2.168609 4.232048 14 H 2.156290 1.070000 3.673361 3.368218 2.453124 15 C 3.340929 3.016179 2.314112 3.071887 4.242500 16 H 4.305628 3.953635 2.807604 3.837801 5.245958 17 C 3.286370 2.327510 2.949869 3.567735 4.125653 18 H 4.126212 2.957594 3.450912 4.347732 5.018834 19 C 3.721211 3.723010 3.389082 3.573719 4.336126 20 C 3.920118 3.099704 4.200210 4.438563 4.469007 21 O 4.578745 3.552594 5.204048 5.350260 4.971542 22 O 4.163991 4.580608 3.790492 3.747853 4.647859 23 O 4.303951 3.977910 4.482817 4.567379 4.757413 6 7 8 9 10 6 H 0.000000 7 C 4.058951 0.000000 8 H 4.934103 1.070000 0.000000 9 H 4.538460 1.070000 1.742958 0.000000 10 C 3.276632 1.562432 2.214888 2.152455 0.000000 11 H 4.175671 2.135521 2.356080 2.643509 1.070000 12 H 3.037831 2.170958 3.032400 2.313564 1.070000 13 H 2.553557 3.521245 4.015851 4.265718 2.172194 14 H 4.293927 2.166810 2.549221 2.514442 3.388835 15 C 3.831597 3.588232 3.588482 4.642992 3.365329 16 H 4.502804 4.263568 4.124259 5.324705 3.830998 17 C 4.522563 2.962021 2.706142 3.981583 3.387984 18 H 5.333515 3.134271 2.531896 4.122185 3.588239 19 C 4.092534 4.711180 4.809641 5.705423 4.627550 20 C 5.280921 4.121608 3.887923 5.025705 4.761835 21 O 6.228025 4.544061 4.193474 5.291175 5.500270 22 O 3.936722 5.576087 5.825674 6.526368 5.248484 23 O 5.185465 5.117898 5.052834 6.060081 5.445209 11 12 13 14 15 11 H 0.000000 12 H 1.755543 0.000000 13 H 2.470930 2.486678 0.000000 14 H 4.188055 3.811092 4.739497 0.000000 15 C 3.730247 4.223469 2.849371 3.814884 0.000000 16 H 3.930741 4.726613 2.995778 4.789389 1.070000 17 C 3.760303 4.329675 3.763316 2.879815 1.454891 18 H 3.664949 4.625547 4.135685 3.481820 2.079459 19 C 5.161289 5.339789 3.904281 4.270324 1.542227 20 C 5.242714 5.610031 5.036490 3.205013 2.414251 21 O 5.969546 6.323242 6.113873 3.288185 3.618485 22 O 5.827313 5.801584 4.079987 5.162008 2.470836 23 O 5.984404 6.214405 5.163176 4.190412 2.503113 16 17 18 19 20 16 H 0.000000 17 C 2.188965 0.000000 18 H 2.364077 1.070000 0.000000 19 C 2.136031 2.319449 3.159903 0.000000 20 C 3.131650 1.521951 2.177264 2.259242 0.000000 21 O 4.305583 2.461892 2.827401 3.475317 1.258400 22 O 2.841372 3.514982 4.350016 1.258400 3.459116 23 O 3.106741 2.444473 3.209952 1.458367 1.438718 21 22 23 21 O 0.000000 22 O 4.621197 0.000000 23 O 2.386830 2.394359 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 -1.467287 0.201186 1.545826 2 6 0 -1.130332 -1.098682 0.706597 3 6 0 -1.658783 1.105556 -0.604497 4 6 0 -1.718889 1.348778 0.868170 5 1 0 -1.486895 0.177078 2.615374 6 1 0 -1.945137 2.290226 1.323568 7 6 0 -2.222959 -1.446319 -0.237242 8 1 0 -1.764914 -2.072528 -0.974098 9 1 0 -3.067183 -1.955631 0.178435 10 6 0 -2.710802 -0.076583 -0.809104 11 1 0 -2.975082 -0.242351 -1.832616 12 1 0 -3.562579 0.261921 -0.257025 13 1 0 -1.981197 1.930880 -1.204321 14 1 0 -0.874351 -1.867236 1.405668 15 6 0 0.563556 0.656332 -1.067664 16 1 0 0.741192 1.018147 -2.058843 17 6 0 0.604374 -0.775179 -0.811113 18 1 0 0.528377 -1.313624 -1.732634 19 6 0 1.699957 1.161220 -0.155443 20 6 0 1.878268 -1.087979 -0.039307 21 8 0 2.213879 -2.240019 0.339821 22 8 0 1.826222 2.362671 0.196897 23 8 0 2.630543 0.107741 0.233176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077675 0.6876975 0.5364891 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.8098696779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.126880753358 A.U. after 17 cycles Convg = 0.3276D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.23D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.39D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.85D-04 Max=1.02D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.54D-04 Max=1.84D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.51D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 52 RMS=8.17D-06 Max=1.38D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.59D-06 Max=1.98D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.90D-07 Max=4.11D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49436 -1.43308 -1.40313 -1.34831 -1.22549 Alpha occ. eigenvalues -- -1.19627 -1.12000 -0.95112 -0.88175 -0.85915 Alpha occ. eigenvalues -- -0.80824 -0.80446 -0.67905 -0.66063 -0.65346 Alpha occ. eigenvalues -- -0.63310 -0.61728 -0.59790 -0.57967 -0.55221 Alpha occ. eigenvalues -- -0.54589 -0.53700 -0.52250 -0.51846 -0.50212 Alpha occ. eigenvalues -- -0.48022 -0.46356 -0.45160 -0.45051 -0.42991 Alpha occ. eigenvalues -- -0.42114 -0.41626 -0.37336 -0.33824 Alpha virt. eigenvalues -- -0.04590 -0.03907 0.02148 0.03780 0.04100 Alpha virt. eigenvalues -- 0.05473 0.09711 0.10620 0.10971 0.11352 Alpha virt. eigenvalues -- 0.11887 0.12751 0.13593 0.13892 0.14431 Alpha virt. eigenvalues -- 0.14748 0.15315 0.15440 0.16015 0.16097 Alpha virt. eigenvalues -- 0.16282 0.16377 0.16876 0.17785 0.18549 Alpha virt. eigenvalues -- 0.18853 0.22011 0.22513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.012980 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.025574 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856380 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844217 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892700 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156438 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904057 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.885674 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881550 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.166670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850573 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856363 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.717528 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.700450 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.277803 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.270039 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.219265 Mulliken atomic charges: 1 1 C -0.165191 2 C -0.012980 3 C -0.025574 4 C -0.149834 5 H 0.143620 6 H 0.155783 7 C -0.153991 8 H 0.101902 9 H 0.107300 10 C -0.156438 11 H 0.091965 12 H 0.095943 13 H 0.114326 14 H 0.118450 15 C -0.166670 16 H 0.149427 17 C -0.206591 18 H 0.143637 19 C 0.282472 20 C 0.299550 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021571 2 C 0.105470 3 C 0.088752 4 C 0.005949 7 C 0.055210 10 C 0.031470 15 C -0.017242 17 C -0.062954 19 C 0.282472 20 C 0.299550 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.165191 2 C -0.012980 3 C -0.025574 4 C -0.149834 5 H 0.143620 6 H 0.155783 7 C -0.153991 8 H 0.101902 9 H 0.107300 10 C -0.156438 11 H 0.091965 12 H 0.095943 13 H 0.114326 14 H 0.118450 15 C -0.166670 16 H 0.149427 17 C -0.206591 18 H 0.143637 19 C 0.282472 20 C 0.299550 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021571 2 C 0.105470 3 C 0.088752 4 C 0.005949 5 H 0.000000 6 H 0.000000 7 C 0.055210 8 H 0.000000 9 H 0.000000 10 C 0.031470 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.017242 16 H 0.000000 17 C -0.062954 18 H 0.000000 19 C 0.282472 20 C 0.299550 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0276 Y= -0.1937 Z= -1.7597 Tot= 6.2822 N-N= 4.498098696779D+02 E-N=-8.030788088482D+02 KE=-4.638831156729D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.745 -11.693 106.968 -15.482 -6.892 70.286 Calling FoFJK, ICntrl= 100147 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 0.074681408 0.001183466 0.023957997 2 6 -0.076868231 0.026054034 -0.007628842 3 6 -0.010024796 -0.043016886 -0.018653655 4 6 0.063466188 0.000039819 0.025294870 5 1 -0.005612742 -0.018797378 0.005077036 6 1 -0.013387004 0.010363760 0.001124345 7 6 -0.042948849 0.055308377 0.031028538 8 1 0.038004661 0.006765378 0.007592907 9 1 -0.003833671 -0.024269410 -0.024686015 10 6 0.006916998 -0.011995924 0.073825424 11 1 0.022094731 0.024317297 -0.003433821 12 1 -0.018453593 -0.002967946 -0.030718666 13 1 0.003083911 0.026445640 0.015757183 14 1 0.011006072 -0.018882366 0.022187620 15 6 -0.028541014 -0.053557871 -0.011956357 16 1 0.004662541 0.024212196 -0.015008176 17 6 -0.045521610 -0.012842462 -0.007219959 18 1 0.025667020 -0.015437863 -0.020615985 19 6 -0.054072844 0.039982081 -0.004186274 20 6 0.019551323 -0.044196915 -0.012170806 21 8 -0.043583782 0.069237846 0.004551801 22 8 0.066234667 -0.052730029 0.008201187 23 8 0.007478615 0.014785156 -0.062320355 ------------------------------------------------------------------- Cartesian Forces: Max 0.076868231 RMS 0.032402775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081349022 RMS 0.018463926 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05861 -0.00982 0.00160 0.00328 0.00636 Eigenvalues --- 0.00786 0.00994 0.01294 0.01439 0.01736 Eigenvalues --- 0.01940 0.02222 0.02361 0.02719 0.02809 Eigenvalues --- 0.02823 0.03109 0.03328 0.03394 0.03598 Eigenvalues --- 0.03734 0.03900 0.04010 0.04283 0.04654 Eigenvalues --- 0.04786 0.05837 0.06480 0.06696 0.07234 Eigenvalues --- 0.08313 0.09409 0.09880 0.10067 0.10532 Eigenvalues --- 0.11585 0.13210 0.15112 0.15993 0.18604 Eigenvalues --- 0.20620 0.21234 0.23913 0.28146 0.29788 Eigenvalues --- 0.31393 0.32752 0.35275 0.38962 0.39864 Eigenvalues --- 0.39974 0.40038 0.40285 0.40547 0.40614 Eigenvalues --- 0.41401 0.42509 0.44106 0.47470 0.50551 Eigenvalues --- 0.66754 0.94649 0.95323 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.64059 -0.62722 0.15069 0.11221 -0.10360 R7 D4 D74 D30 D1 1 0.09239 -0.08795 0.08216 0.06794 -0.06772 RFO step: Lambda0=3.062073472D-02 Lambda=-1.39468835D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.03283543 RMS(Int)= 0.00092032 Iteration 2 RMS(Cart)= 0.00106320 RMS(Int)= 0.00042884 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00042884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99240 -0.07822 0.00000 -0.12729 -0.12722 2.86518 R2 2.56299 0.00807 0.00000 0.01969 0.02017 2.58316 R3 2.02201 0.01701 0.00000 0.01309 0.01309 2.03510 R4 2.80643 0.00113 0.00000 -0.00197 -0.00117 2.80526 R5 2.02201 0.02284 0.00000 0.01478 0.01478 2.03679 R6 4.39836 -0.06767 0.00000 0.19464 0.19450 4.59285 R7 2.82292 -0.03836 0.00000 -0.04285 -0.04253 2.78039 R8 3.01532 -0.03568 0.00000 -0.03543 -0.03620 2.97912 R9 2.02201 0.02126 0.00000 0.01423 0.01423 2.03624 R10 4.37304 -0.06734 0.00000 -0.05780 -0.05808 4.31495 R11 2.02201 0.01583 0.00000 0.01108 0.01108 2.03309 R12 2.02201 0.03801 0.00000 0.02093 0.02093 2.04294 R13 2.02201 0.03398 0.00000 0.02010 0.02010 2.04211 R14 2.95257 -0.01480 0.00000 -0.01261 -0.01250 2.94007 R15 2.02201 0.03199 0.00000 0.01824 0.01824 2.04024 R16 2.02201 0.03568 0.00000 0.02157 0.02157 2.04358 R17 2.02201 0.02009 0.00000 0.01144 0.01144 2.03345 R18 2.74935 -0.00727 0.00000 -0.02816 -0.02826 2.72108 R19 2.91439 -0.02547 0.00000 -0.01124 -0.01144 2.90295 R20 2.02201 0.02304 0.00000 0.01096 0.01096 2.03297 R21 2.87607 -0.03193 0.00000 -0.02771 -0.02743 2.84864 R22 2.37803 -0.08135 0.00000 -0.02299 -0.02299 2.35504 R23 2.75591 -0.04982 0.00000 -0.03416 -0.03444 2.72148 R24 2.37803 -0.07869 0.00000 -0.02275 -0.02275 2.35528 R25 2.71878 -0.03923 0.00000 -0.00981 -0.00979 2.70899 A1 2.05923 -0.00098 0.00000 0.00530 0.00513 2.06436 A2 2.11199 -0.00992 0.00000 -0.00029 -0.00023 2.11176 A3 2.11192 0.01089 0.00000 -0.00511 -0.00505 2.10687 A4 1.95241 0.01049 0.00000 0.03888 0.03699 1.98940 A5 1.86948 0.00052 0.00000 0.02687 0.02609 1.89557 A6 1.97152 -0.00258 0.00000 -0.02323 -0.02289 1.94863 A7 2.00766 0.01164 0.00000 0.01993 0.01791 2.02556 A8 1.73803 -0.01813 0.00000 -0.06825 -0.06733 1.67070 A9 1.92576 -0.00287 0.00000 -0.00097 -0.00085 1.92491 A10 1.79313 0.01219 0.00000 0.02520 0.02414 1.81727 A11 1.99866 0.01167 0.00000 0.01077 0.01037 2.00904 A12 1.84166 -0.01799 0.00000 -0.01125 -0.01033 1.83133 A13 1.87643 0.00323 0.00000 0.00853 0.00871 1.88515 A14 2.05294 -0.00234 0.00000 -0.00623 -0.00637 2.04657 A15 1.90382 -0.00520 0.00000 -0.02376 -0.02407 1.87976 A16 1.92553 0.00851 0.00000 0.01819 0.01830 1.94383 A17 2.17858 0.00051 0.00000 -0.01101 -0.01108 2.16751 A18 2.17894 -0.00903 0.00000 -0.00710 -0.00716 2.17178 A19 1.83352 0.00545 0.00000 0.01139 0.01102 1.84454 A20 2.03198 -0.00715 0.00000 -0.01831 -0.01823 2.01375 A21 1.83083 0.00458 0.00000 0.01063 0.01117 1.84201 A22 1.90362 0.00068 0.00000 -0.00058 -0.00044 1.90318 A23 1.97651 -0.00601 0.00000 -0.00615 -0.00601 1.97050 A24 1.88928 0.00202 0.00000 0.00270 0.00220 1.89148 A25 1.97871 -0.00210 0.00000 -0.00090 -0.00167 1.97704 A26 1.98261 -0.00521 0.00000 -0.00765 -0.00724 1.97537 A27 1.79703 0.00325 0.00000 0.00734 0.00733 1.80436 A28 1.86649 0.00952 0.00000 0.01522 0.01557 1.88206 A29 1.91458 -0.00530 0.00000 -0.01219 -0.01208 1.90249 A30 1.92404 -0.00087 0.00000 -0.00330 -0.00335 1.92068 A31 1.85375 -0.00990 0.00000 -0.03255 -0.03235 1.82140 A32 1.75448 -0.00105 0.00000 0.02224 0.02214 1.77662 A33 2.12433 -0.00081 0.00000 -0.02371 -0.02420 2.10013 A34 2.08449 0.00469 0.00000 0.00952 0.00941 2.09390 A35 1.89114 0.00553 0.00000 0.01745 0.01659 1.90773 A36 1.76924 0.00226 0.00000 0.00891 0.00952 1.77875 A37 1.80373 0.00214 0.00000 -0.03235 -0.03283 1.77090 A38 2.02496 -0.00451 0.00000 -0.00144 -0.00108 2.02388 A39 1.83857 -0.00896 0.00000 -0.03028 -0.03012 1.80845 A40 1.91907 0.00700 0.00000 0.02717 0.02692 1.94599 A41 1.89139 -0.00543 0.00000 0.00492 0.00403 1.89542 A42 1.97444 0.00850 0.00000 0.02605 0.02548 1.99991 A43 2.15569 0.03534 0.00000 0.03500 0.03510 2.19078 A44 1.97286 -0.01197 0.00000 -0.01490 -0.01513 1.95774 A45 2.15441 -0.02332 0.00000 -0.01994 -0.01984 2.13457 A46 2.17022 0.03089 0.00000 0.04096 0.04072 2.21094 A47 1.94216 -0.00754 0.00000 -0.01282 -0.01236 1.92981 A48 2.17044 -0.02340 0.00000 -0.02823 -0.02846 2.14197 A49 1.78876 0.02244 0.00000 0.01674 0.01659 1.80535 D1 -1.01742 0.01666 0.00000 0.05323 0.05364 -0.96378 D2 3.05075 -0.00579 0.00000 -0.01863 -0.01909 3.03166 D3 0.92679 -0.00093 0.00000 -0.02142 -0.02133 0.90546 D4 2.13396 0.01775 0.00000 0.06457 0.06499 2.19896 D5 -0.08105 -0.00470 0.00000 -0.00729 -0.00773 -0.08878 D6 -2.20501 0.00015 0.00000 -0.01007 -0.00997 -2.21499 D7 0.03158 0.00456 0.00000 0.00104 0.00121 0.03279 D8 -3.12735 0.00397 0.00000 0.00567 0.00555 -3.12180 D9 -3.11980 0.00335 0.00000 -0.01027 -0.01009 -3.12989 D10 0.00445 0.00276 0.00000 -0.00564 -0.00574 -0.00129 D11 2.78473 -0.01061 0.00000 -0.03758 -0.03833 2.74639 D12 -1.39081 -0.01007 0.00000 -0.04106 -0.04195 -1.43276 D13 0.69670 -0.00842 0.00000 -0.04074 -0.04194 0.65476 D14 -1.36040 0.00757 0.00000 0.04551 0.04580 -1.31460 D15 0.74724 0.00811 0.00000 0.04203 0.04219 0.78943 D16 2.83476 0.00977 0.00000 0.04234 0.04219 2.87695 D17 0.69723 -0.00194 0.00000 0.01094 0.01116 0.70839 D18 2.80488 -0.00140 0.00000 0.00746 0.00755 2.81242 D19 -1.39079 0.00025 0.00000 0.00777 0.00755 -1.38324 D20 -0.44087 -0.00036 0.00000 0.01380 0.01295 -0.42792 D21 -2.54236 -0.00805 0.00000 0.00356 0.00308 -2.53928 D22 1.54247 -0.00888 0.00000 -0.00530 -0.00547 1.53699 D23 1.63253 0.00033 0.00000 0.00994 0.01022 1.64275 D24 -0.46896 -0.00737 0.00000 -0.00030 0.00035 -0.46861 D25 -2.66733 -0.00820 0.00000 -0.00916 -0.00820 -2.67553 D26 -2.53280 0.00273 0.00000 -0.00424 -0.00431 -2.53711 D27 1.64890 -0.00497 0.00000 -0.01447 -0.01418 1.63471 D28 -0.54946 -0.00580 0.00000 -0.02334 -0.02274 -0.57220 D29 0.96997 -0.00775 0.00000 -0.02750 -0.02808 0.94189 D30 -2.15428 -0.00728 0.00000 -0.03209 -0.03239 -2.18667 D31 2.99877 0.00924 0.00000 0.00348 0.00322 3.00199 D32 -0.12548 0.00971 0.00000 -0.00111 -0.00109 -0.12657 D33 -1.19057 -0.00278 0.00000 -0.02753 -0.02775 -1.21831 D34 1.96837 -0.00230 0.00000 -0.03211 -0.03206 1.93631 D35 -1.23741 0.01927 0.00000 0.04280 0.04292 -1.19449 D36 2.91025 0.01224 0.00000 0.02905 0.02901 2.93926 D37 0.82976 0.01389 0.00000 0.03229 0.03214 0.86191 D38 2.93116 -0.00170 0.00000 0.01387 0.01403 2.94518 D39 0.79564 -0.00873 0.00000 0.00013 0.00011 0.79575 D40 -1.28485 -0.00708 0.00000 0.00336 0.00324 -1.28161 D41 0.77557 0.00428 0.00000 0.04312 0.04350 0.81908 D42 -1.35994 -0.00276 0.00000 0.02937 0.02959 -1.33035 D43 2.84275 -0.00110 0.00000 0.03261 0.03272 2.87547 D44 -2.59441 -0.00260 0.00000 0.02534 0.02469 -2.56972 D45 1.50596 -0.00311 0.00000 0.01784 0.01768 1.52364 D46 -0.42296 -0.00483 0.00000 0.00066 0.00056 -0.42240 D47 1.70251 -0.00408 0.00000 0.00501 0.00515 1.70766 D48 -0.48031 -0.00459 0.00000 -0.00249 -0.00186 -0.48217 D49 -2.40923 -0.00630 0.00000 -0.01968 -0.01898 -2.42821 D50 -0.43919 -0.00232 0.00000 0.01817 0.01794 -0.42124 D51 -2.62200 -0.00282 0.00000 0.01067 0.01093 -2.61107 D52 1.73226 -0.00454 0.00000 -0.00652 -0.00618 1.72608 D53 0.32025 0.00232 0.00000 0.01992 0.01949 0.33974 D54 2.51900 0.00133 0.00000 0.02093 0.02079 2.53979 D55 -1.67767 0.00291 0.00000 0.01913 0.01906 -1.65860 D56 -1.66946 -0.00397 0.00000 0.00307 0.00268 -1.66678 D57 0.52928 -0.00495 0.00000 0.00408 0.00398 0.53326 D58 2.61580 -0.00337 0.00000 0.00228 0.00226 2.61806 D59 2.50072 -0.00238 0.00000 0.00588 0.00557 2.50629 D60 -1.58372 -0.00337 0.00000 0.00688 0.00687 -1.57685 D61 0.50280 -0.00178 0.00000 0.00509 0.00514 0.50794 D62 -0.44988 -0.01104 0.00000 -0.01824 -0.01773 -0.46761 D63 1.72235 -0.01137 0.00000 -0.02488 -0.02486 1.69749 D64 -2.39464 0.00014 0.00000 0.02839 0.02870 -2.36594 D65 -2.46614 -0.00021 0.00000 0.00181 0.00215 -2.46399 D66 -0.29391 -0.00054 0.00000 -0.00484 -0.00498 -0.29889 D67 1.87229 0.01097 0.00000 0.04844 0.04858 1.92087 D68 1.74303 -0.01147 0.00000 -0.03220 -0.03181 1.71122 D69 -2.36793 -0.01180 0.00000 -0.03885 -0.03893 -2.40687 D70 -0.20173 -0.00029 0.00000 0.01443 0.01462 -0.18711 D71 -0.91009 0.00028 0.00000 0.01851 0.01847 -0.89162 D72 2.25365 -0.00147 0.00000 0.01117 0.01104 2.26469 D73 1.24406 -0.00917 0.00000 -0.03023 -0.03045 1.21361 D74 -1.87539 -0.01092 0.00000 -0.03757 -0.03788 -1.91327 D75 -2.83129 0.00030 0.00000 -0.00549 -0.00522 -2.83651 D76 0.33244 -0.00145 0.00000 -0.01282 -0.01266 0.31979 D77 1.21923 0.00176 0.00000 0.02883 0.02887 1.24810 D78 -1.89435 0.00418 0.00000 0.03289 0.03300 -1.86135 D79 3.14047 -0.00213 0.00000 -0.01950 -0.01970 3.12077 D80 0.02689 0.00029 0.00000 -0.01544 -0.01557 0.01132 D81 -1.00997 0.00852 0.00000 0.03581 0.03607 -0.97390 D82 2.15963 0.01094 0.00000 0.03987 0.04020 2.19984 D83 -0.31592 -0.00146 0.00000 0.00286 0.00270 -0.31322 D84 2.84779 -0.00407 0.00000 -0.00528 -0.00526 2.84253 D85 0.17321 0.00213 0.00000 0.00995 0.01015 0.18336 D86 -2.94036 0.00352 0.00000 0.01268 0.01277 -2.92759 Item Value Threshold Converged? Maximum Force 0.081349 0.000450 NO RMS Force 0.018464 0.000300 NO Maximum Displacement 0.137971 0.001800 NO RMS Displacement 0.033026 0.001200 NO Predicted change in Energy=-3.265557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631744 1.240418 -0.523763 2 6 0 0.815632 0.841993 -0.311185 3 6 0 0.292645 3.393815 -0.611245 4 6 0 -0.924643 2.568759 -0.658942 5 1 0 -1.413022 0.499621 -0.548176 6 1 0 -1.918322 2.957869 -0.795619 7 6 0 1.740221 1.346333 -1.357344 8 1 0 2.720053 1.357499 -0.900694 9 1 0 1.779968 0.758144 -2.263009 10 6 0 1.224456 2.768982 -1.718766 11 1 0 2.082142 3.383152 -1.948586 12 1 0 0.576123 2.699881 -2.581524 13 1 0 0.148457 4.435526 -0.846018 14 1 0 0.855533 -0.217009 -0.114654 15 6 0 1.007806 3.262449 1.553262 16 1 0 1.457293 4.221253 1.744445 17 6 0 1.825921 2.077928 1.521515 18 1 0 2.867648 2.321233 1.407690 19 6 0 0.016117 2.932889 2.679216 20 6 0 1.506272 1.240207 2.733295 21 8 0 2.004031 0.136047 3.027383 22 8 0 -1.070529 3.509481 2.878814 23 8 0 0.488377 1.866911 3.524599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516189 0.000000 3 C 2.345051 2.622088 0.000000 4 C 1.366950 2.476129 1.471320 0.000000 5 H 1.076927 2.267219 3.360005 2.128876 0.000000 6 H 2.163060 3.490861 2.261065 1.075865 2.521813 7 C 2.516404 1.484478 2.616165 3.013899 3.363720 8 H 3.374955 2.059147 3.181614 3.848298 4.235862 9 H 3.012295 2.178668 3.447784 3.628537 3.633548 10 C 2.685148 2.421097 1.576480 2.404567 3.671045 11 H 3.739867 3.277594 2.234030 3.371524 4.742580 12 H 2.797027 2.943392 2.108057 2.442502 3.596157 13 H 3.304736 3.693867 1.077530 2.161333 4.244794 14 H 2.122135 1.077822 3.688021 3.350490 2.418231 15 C 3.330280 3.061324 2.283375 3.018180 4.231982 16 H 4.288848 4.007087 2.755056 3.765717 5.229279 17 C 3.305253 2.430434 2.937884 3.544137 4.155168 18 H 4.140581 3.058342 3.443424 4.325934 5.046565 19 C 3.680116 3.735447 3.334075 3.487251 4.287107 20 C 3.896093 3.147128 4.158951 4.379689 4.454076 21 O 4.558243 3.613403 5.175085 5.299453 4.959138 22 O 4.113236 4.566091 3.748618 3.663599 4.573928 23 O 4.246929 3.983816 4.413044 4.471156 4.698116 6 7 8 9 10 6 H 0.000000 7 C 4.037018 0.000000 8 H 4.907825 1.081075 0.000000 9 H 4.546358 1.080637 1.760365 0.000000 10 C 3.280996 1.555818 2.213218 2.155983 0.000000 11 H 4.184962 2.148280 2.368180 2.660984 1.079651 12 H 3.078680 2.164678 3.037040 2.306737 1.081416 13 H 2.541178 3.512588 4.011277 4.265306 2.167218 14 H 4.270578 2.184260 2.563858 2.533956 3.409608 15 C 3.764603 3.560836 3.547185 4.629438 3.316114 16 H 4.409403 4.238668 4.097854 5.306310 3.762597 17 C 4.490296 2.971600 2.680595 4.008312 3.367305 18 H 5.307107 3.141168 2.505835 4.135254 3.560237 19 C 3.977078 4.667280 4.754879 5.680341 4.563901 20 C 5.208785 4.098698 3.833132 5.026962 4.715658 21 O 6.161402 4.556338 4.175455 5.331552 5.483248 22 O 3.811100 5.524903 5.769247 6.491035 5.191632 23 O 5.064255 5.066703 4.982279 6.032742 5.371073 11 12 13 14 15 11 H 0.000000 12 H 1.770752 0.000000 13 H 2.462171 2.491454 0.000000 14 H 4.222444 3.830374 4.762451 0.000000 15 C 3.664929 4.195151 2.805554 3.861575 0.000000 16 H 3.838141 4.669587 2.910234 4.849385 1.076055 17 C 3.716297 4.334023 3.738632 2.980845 1.439934 18 H 3.606838 4.616091 4.116240 3.578940 2.089519 19 C 5.088000 5.295591 3.834411 4.293272 1.536174 20 C 5.181105 5.589556 4.986503 3.264622 2.393828 21 O 5.942226 6.330245 6.077162 3.363940 3.597205 22 O 5.767068 5.760400 4.027140 5.153377 2.477416 23 O 5.898714 6.163302 5.080908 4.209714 2.470527 16 17 18 19 20 16 H 0.000000 17 C 2.186190 0.000000 18 H 2.390101 1.075802 0.000000 19 C 2.147247 2.312275 3.181529 0.000000 20 C 3.141156 1.507436 2.186136 2.255806 0.000000 21 O 4.316684 2.463789 2.853817 3.448963 1.246362 22 O 2.860646 3.504429 4.368681 1.246233 3.436668 23 O 3.106553 2.417829 3.216930 1.440143 1.433538 21 22 23 21 O 0.000000 22 O 4.566733 0.000000 23 O 2.353788 2.354838 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 -1.448964 0.186378 1.547722 2 6 0 -1.171281 -1.087388 0.773616 3 6 0 -1.635890 1.092872 -0.606945 4 6 0 -1.670445 1.336896 0.843586 5 1 0 -1.452541 0.191249 2.624632 6 1 0 -1.858631 2.295195 1.294955 7 6 0 -2.217903 -1.428562 -0.222305 8 1 0 -1.734360 -2.069018 -0.946685 9 1 0 -3.085893 -1.936276 0.173415 10 6 0 -2.677172 -0.070286 -0.826230 11 1 0 -2.917614 -0.235052 -1.865790 12 1 0 -3.552891 0.273967 -0.293250 13 1 0 -1.935575 1.927986 -1.218374 14 1 0 -0.911777 -1.865283 1.473071 15 6 0 0.552502 0.639539 -1.075167 16 1 0 0.700016 1.031369 -2.066430 17 6 0 0.614259 -0.780784 -0.846522 18 1 0 0.516716 -1.332538 -1.764891 19 6 0 1.666521 1.157938 -0.153182 20 6 0 1.863353 -1.087344 -0.060298 21 8 0 2.236191 -2.208037 0.337769 22 8 0 1.800161 2.336533 0.229114 23 8 0 2.586482 0.116859 0.226078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183657 0.6961302 0.5467179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5171376144 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.942102136326E-01 A.U. after 16 cycles Convg = 0.8502D-08 -V/T = 1.0020 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 0.060724053 -0.000767695 0.019295999 2 6 -0.067162692 0.013050527 -0.016169756 3 6 -0.012200469 -0.031744020 -0.022481963 4 6 0.052060947 0.001925202 0.019869721 5 1 -0.005521310 -0.014092927 0.006442433 6 1 -0.010724212 0.008150715 0.003655619 7 6 -0.032239641 0.047925788 0.029817682 8 1 0.029675312 0.005065079 0.005351108 9 1 -0.002908723 -0.019116770 -0.018887933 10 6 0.007837128 -0.010904031 0.061539237 11 1 0.017118534 0.018847014 -0.001738539 12 1 -0.012909123 -0.000947518 -0.024960394 13 1 0.003234835 0.021117607 0.015867898 14 1 0.012889489 -0.014194539 0.019776488 15 6 -0.019785788 -0.045978973 -0.004679718 16 1 0.001315349 0.020278415 -0.017638458 17 6 -0.033626631 -0.000898816 -0.000037676 18 1 0.019840975 -0.016524958 -0.020413999 19 6 -0.041351643 0.030159813 -0.006998909 20 6 0.012419355 -0.034115249 -0.012430786 21 8 -0.031560615 0.050501580 0.004019468 22 8 0.048424202 -0.037271326 0.008542734 23 8 0.004450667 0.009535083 -0.047740257 ------------------------------------------------------------------- Cartesian Forces: Max 0.067162692 RMS 0.025924510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061595839 RMS 0.014638848 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 --- -0.06784 -0.00887 0.00158 0.00328 0.00640 Eigenvalues --- 0.00785 0.00994 0.01293 0.01438 0.01742 Eigenvalues --- 0.01941 0.02222 0.02355 0.02728 0.02817 Eigenvalues --- 0.02833 0.03122 0.03343 0.03412 0.03601 Eigenvalues --- 0.03734 0.03899 0.04017 0.04280 0.04649 Eigenvalues --- 0.04783 0.05858 0.06482 0.06700 0.07234 Eigenvalues --- 0.08318 0.09459 0.09883 0.10029 0.10529 Eigenvalues --- 0.11582 0.13220 0.15134 0.15983 0.18849 Eigenvalues --- 0.20691 0.21263 0.24041 0.28158 0.29794 Eigenvalues --- 0.31392 0.32730 0.35311 0.38950 0.39864 Eigenvalues --- 0.39975 0.40039 0.40283 0.40546 0.40614 Eigenvalues --- 0.41405 0.42508 0.44104 0.47461 0.50541 Eigenvalues --- 0.66749 0.94651 0.95392 Eigenvectors required to have negative eigenvalues: R6 R10 R1 R18 D67 1 0.66785 0.58227 -0.13968 -0.11540 0.10976 D4 R7 D74 D1 D13 1 0.10141 -0.09409 -0.08561 0.07860 -0.07498 RFO step: Lambda0=1.503102155D-02 Lambda=-1.09793093D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.04064007 RMS(Int)= 0.00100458 Iteration 2 RMS(Cart)= 0.00116266 RMS(Int)= 0.00048215 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00048215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 -0.06160 0.00000 -0.09882 -0.09864 2.76654 R2 2.58316 0.00947 0.00000 0.02050 0.02095 2.60411 R3 2.03510 0.01355 0.00000 0.01171 0.01171 2.04681 R4 2.80526 0.00155 0.00000 -0.00150 -0.00064 2.80462 R5 2.03679 0.01803 0.00000 0.01305 0.01305 2.04984 R6 4.59285 -0.05335 0.00000 0.17288 0.17282 4.76567 R7 2.78039 -0.03085 0.00000 -0.03780 -0.03762 2.74278 R8 2.97912 -0.02864 0.00000 -0.03240 -0.03324 2.94588 R9 2.03624 0.01653 0.00000 0.01339 0.01339 2.04963 R10 4.31495 -0.05562 0.00000 -0.13120 -0.13156 4.18339 R11 2.03309 0.01239 0.00000 0.01039 0.01039 2.04348 R12 2.04294 0.02921 0.00000 0.01923 0.01923 2.06217 R13 2.04211 0.02613 0.00000 0.01869 0.01869 2.06080 R14 2.94007 -0.01141 0.00000 -0.01227 -0.01214 2.92793 R15 2.04024 0.02469 0.00000 0.01686 0.01686 2.05711 R16 2.04358 0.02771 0.00000 0.02009 0.02009 2.06367 R17 2.03345 0.01548 0.00000 0.01111 0.01111 2.04456 R18 2.72108 -0.00649 0.00000 -0.02395 -0.02408 2.69700 R19 2.90295 -0.01937 0.00000 -0.00930 -0.00955 2.89340 R20 2.03297 0.01764 0.00000 0.00944 0.00944 2.04241 R21 2.84864 -0.02384 0.00000 -0.02514 -0.02481 2.82383 R22 2.35504 -0.05810 0.00000 -0.01791 -0.01791 2.33713 R23 2.72148 -0.03741 0.00000 -0.02913 -0.02943 2.69205 R24 2.35528 -0.05640 0.00000 -0.01786 -0.01786 2.33742 R25 2.70899 -0.02891 0.00000 -0.00633 -0.00625 2.70274 A1 2.06436 -0.00127 0.00000 0.00203 0.00199 2.06635 A2 2.11176 -0.00693 0.00000 0.00036 0.00034 2.11210 A3 2.10687 0.00818 0.00000 -0.00263 -0.00265 2.10422 A4 1.98940 0.00949 0.00000 0.03604 0.03360 2.02300 A5 1.89557 0.00148 0.00000 0.02726 0.02635 1.92192 A6 1.94863 -0.00338 0.00000 -0.02893 -0.02847 1.92016 A7 2.02556 0.00886 0.00000 0.01992 0.01791 2.04348 A8 1.67070 -0.01663 0.00000 -0.07334 -0.07235 1.59835 A9 1.92491 -0.00248 0.00000 0.00446 0.00459 1.92950 A10 1.81727 0.01169 0.00000 0.02585 0.02471 1.84199 A11 2.00904 0.00953 0.00000 0.00825 0.00791 2.01694 A12 1.83133 -0.01571 0.00000 -0.00459 -0.00356 1.82777 A13 1.88515 0.00379 0.00000 0.00904 0.00917 1.89432 A14 2.04657 -0.00347 0.00000 -0.00974 -0.00998 2.03659 A15 1.87976 -0.00518 0.00000 -0.02710 -0.02743 1.85233 A16 1.94383 0.00750 0.00000 0.01956 0.01957 1.96339 A17 2.16751 -0.00022 0.00000 -0.01155 -0.01156 2.15595 A18 2.17178 -0.00728 0.00000 -0.00795 -0.00796 2.16381 A19 1.84454 0.00466 0.00000 0.01250 0.01207 1.85660 A20 2.01375 -0.00658 0.00000 -0.02020 -0.02012 1.99363 A21 1.84201 0.00469 0.00000 0.01248 0.01314 1.85515 A22 1.90318 0.00045 0.00000 -0.00130 -0.00113 1.90205 A23 1.97050 -0.00512 0.00000 -0.00713 -0.00703 1.96347 A24 1.89148 0.00160 0.00000 0.00331 0.00277 1.89425 A25 1.97704 -0.00179 0.00000 -0.00023 -0.00100 1.97605 A26 1.97537 -0.00399 0.00000 -0.00776 -0.00734 1.96804 A27 1.80436 0.00267 0.00000 0.00718 0.00714 1.81150 A28 1.88206 0.00798 0.00000 0.01498 0.01532 1.89738 A29 1.90249 -0.00442 0.00000 -0.01136 -0.01125 1.89125 A30 1.92068 -0.00103 0.00000 -0.00417 -0.00423 1.91645 A31 1.82140 -0.00986 0.00000 -0.03405 -0.03401 1.78739 A32 1.77662 -0.00035 0.00000 0.03301 0.03300 1.80963 A33 2.10013 -0.00172 0.00000 -0.03197 -0.03258 2.06755 A34 2.09390 0.00416 0.00000 0.00660 0.00658 2.10048 A35 1.90773 0.00536 0.00000 0.01687 0.01581 1.92354 A36 1.77875 0.00268 0.00000 0.00961 0.01040 1.78915 A37 1.77090 0.00157 0.00000 -0.03590 -0.03637 1.73454 A38 2.02388 -0.00458 0.00000 -0.00059 -0.00018 2.02371 A39 1.80845 -0.00917 0.00000 -0.03237 -0.03220 1.77625 A40 1.94599 0.00649 0.00000 0.02732 0.02698 1.97297 A41 1.89542 -0.00408 0.00000 0.00401 0.00295 1.89837 A42 1.99991 0.00800 0.00000 0.02760 0.02696 2.02687 A43 2.19078 0.02929 0.00000 0.03409 0.03424 2.22502 A44 1.95774 -0.01013 0.00000 -0.01466 -0.01497 1.94277 A45 2.13457 -0.01913 0.00000 -0.01934 -0.01920 2.11537 A46 2.21094 0.02609 0.00000 0.04097 0.04071 2.25165 A47 1.92981 -0.00645 0.00000 -0.01160 -0.01108 1.91873 A48 2.14197 -0.01969 0.00000 -0.02950 -0.02977 2.11221 A49 1.80535 0.01795 0.00000 0.01592 0.01577 1.82112 D1 -0.96378 0.01638 0.00000 0.05813 0.05852 -0.90527 D2 3.03166 -0.00504 0.00000 -0.02345 -0.02400 3.00767 D3 0.90546 -0.00076 0.00000 -0.02887 -0.02879 0.87667 D4 2.19896 0.01773 0.00000 0.07127 0.07174 2.27069 D5 -0.08878 -0.00369 0.00000 -0.01031 -0.01078 -0.09956 D6 -2.21499 0.00059 0.00000 -0.01573 -0.01557 -2.23056 D7 0.03279 0.00387 0.00000 0.00023 0.00050 0.03329 D8 -3.12180 0.00374 0.00000 0.00519 0.00518 -3.11662 D9 -3.12989 0.00233 0.00000 -0.01283 -0.01262 3.14068 D10 -0.00129 0.00221 0.00000 -0.00788 -0.00794 -0.00923 D11 2.74639 -0.01103 0.00000 -0.04364 -0.04432 2.70207 D12 -1.43276 -0.01110 0.00000 -0.04857 -0.04940 -1.48216 D13 0.65476 -0.00968 0.00000 -0.04753 -0.04871 0.60605 D14 -1.31460 0.00844 0.00000 0.04889 0.04915 -1.26545 D15 0.78943 0.00836 0.00000 0.04397 0.04407 0.83350 D16 2.87695 0.00979 0.00000 0.04500 0.04476 2.92172 D17 0.70839 -0.00122 0.00000 0.01761 0.01781 0.72620 D18 2.81242 -0.00129 0.00000 0.01268 0.01273 2.82515 D19 -1.38324 0.00013 0.00000 0.01372 0.01342 -1.36982 D20 -0.42792 -0.00066 0.00000 0.00818 0.00706 -0.42086 D21 -2.53928 -0.00731 0.00000 -0.00039 -0.00112 -2.54040 D22 1.53699 -0.00744 0.00000 -0.01032 -0.01068 1.52631 D23 1.64275 0.00048 0.00000 0.00199 0.00245 1.64520 D24 -0.46861 -0.00617 0.00000 -0.00658 -0.00573 -0.47434 D25 -2.67553 -0.00631 0.00000 -0.01651 -0.01529 -2.69082 D26 -2.53711 0.00142 0.00000 -0.01006 -0.01025 -2.54735 D27 1.63471 -0.00523 0.00000 -0.01864 -0.01842 1.61629 D28 -0.57220 -0.00536 0.00000 -0.02856 -0.02799 -0.60019 D29 0.94189 -0.00890 0.00000 -0.03111 -0.03156 0.91034 D30 -2.18667 -0.00884 0.00000 -0.03605 -0.03623 -2.22289 D31 3.00199 0.00862 0.00000 0.00159 0.00130 3.00330 D32 -0.12657 0.00868 0.00000 -0.00335 -0.00337 -0.12993 D33 -1.21831 -0.00310 0.00000 -0.03043 -0.03058 -1.24889 D34 1.93631 -0.00304 0.00000 -0.03537 -0.03525 1.90106 D35 -1.19449 0.01760 0.00000 0.04123 0.04137 -1.15312 D36 2.93926 0.01144 0.00000 0.02741 0.02737 2.96664 D37 0.86191 0.01306 0.00000 0.03192 0.03178 0.89368 D38 2.94518 -0.00188 0.00000 0.01280 0.01293 2.95812 D39 0.79575 -0.00804 0.00000 -0.00102 -0.00106 0.79469 D40 -1.28161 -0.00642 0.00000 0.00348 0.00334 -1.27827 D41 0.81908 0.00436 0.00000 0.04827 0.04866 0.86774 D42 -1.33035 -0.00180 0.00000 0.03445 0.03466 -1.29569 D43 2.87547 -0.00018 0.00000 0.03896 0.03907 2.91454 D44 -2.56972 -0.00157 0.00000 0.02511 0.02428 -2.54544 D45 1.52364 -0.00175 0.00000 0.01736 0.01715 1.54079 D46 -0.42240 -0.00405 0.00000 -0.00353 -0.00345 -0.42585 D47 1.70766 -0.00340 0.00000 0.00129 0.00136 1.70902 D48 -0.48217 -0.00358 0.00000 -0.00646 -0.00577 -0.48794 D49 -2.42821 -0.00588 0.00000 -0.02735 -0.02637 -2.45458 D50 -0.42124 -0.00182 0.00000 0.01798 0.01755 -0.40369 D51 -2.61107 -0.00200 0.00000 0.01023 0.01042 -2.60065 D52 1.72608 -0.00430 0.00000 -0.01066 -0.01019 1.71589 D53 0.33974 0.00182 0.00000 0.02009 0.01960 0.35934 D54 2.53979 0.00147 0.00000 0.02130 0.02113 2.56092 D55 -1.65860 0.00235 0.00000 0.01854 0.01844 -1.64016 D56 -1.66678 -0.00397 0.00000 0.00129 0.00086 -1.66592 D57 0.53326 -0.00432 0.00000 0.00251 0.00239 0.53566 D58 2.61806 -0.00344 0.00000 -0.00026 -0.00029 2.61777 D59 2.50629 -0.00237 0.00000 0.00519 0.00487 2.51115 D60 -1.57685 -0.00272 0.00000 0.00641 0.00640 -1.57046 D61 0.50794 -0.00184 0.00000 0.00365 0.00371 0.51166 D62 -0.46761 -0.00963 0.00000 -0.01618 -0.01575 -0.48336 D63 1.69749 -0.01080 0.00000 -0.02491 -0.02499 1.67249 D64 -2.36594 0.00117 0.00000 0.03351 0.03368 -2.33226 D65 -2.46399 0.00095 0.00000 -0.00073 -0.00045 -2.46443 D66 -0.29889 -0.00022 0.00000 -0.00947 -0.00969 -0.30857 D67 1.92087 0.01176 0.00000 0.04896 0.04899 1.96986 D68 1.71122 -0.01058 0.00000 -0.03414 -0.03369 1.67754 D69 -2.40687 -0.01176 0.00000 -0.04287 -0.04292 -2.44979 D70 -0.18711 0.00022 0.00000 0.01555 0.01575 -0.17136 D71 -0.89162 0.00093 0.00000 0.02525 0.02518 -0.86644 D72 2.26469 -0.00096 0.00000 0.01878 0.01858 2.28327 D73 1.21361 -0.00924 0.00000 -0.03092 -0.03120 1.18241 D74 -1.91327 -0.01112 0.00000 -0.03739 -0.03779 -1.95107 D75 -2.83651 0.00024 0.00000 -0.00810 -0.00779 -2.84430 D76 0.31979 -0.00164 0.00000 -0.01456 -0.01439 0.30540 D77 1.24810 0.00140 0.00000 0.03186 0.03186 1.27996 D78 -1.86135 0.00356 0.00000 0.03728 0.03732 -1.82403 D79 3.12077 -0.00224 0.00000 -0.02056 -0.02077 3.10000 D80 0.01132 -0.00008 0.00000 -0.01515 -0.01530 -0.00398 D81 -0.97390 0.00900 0.00000 0.03919 0.03943 -0.93447 D82 2.19984 0.01116 0.00000 0.04460 0.04489 2.24473 D83 -0.31322 -0.00081 0.00000 0.00485 0.00470 -0.30853 D84 2.84253 -0.00309 0.00000 -0.00190 -0.00194 2.84059 D85 0.18336 0.00183 0.00000 0.00846 0.00867 0.19203 D86 -2.92759 0.00290 0.00000 0.01210 0.01213 -2.91547 Item Value Threshold Converged? Maximum Force 0.061596 0.000450 NO RMS Force 0.014639 0.000300 NO Maximum Displacement 0.175662 0.001800 NO RMS Displacement 0.040949 0.001200 NO Predicted change in Energy=-3.138399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625085 1.215501 -0.509002 2 6 0 0.769439 0.798290 -0.352447 3 6 0 0.302175 3.376768 -0.580626 4 6 0 -0.898969 2.562441 -0.607608 5 1 0 -1.427822 0.488361 -0.515143 6 1 0 -1.898810 2.963230 -0.702663 7 6 0 1.725783 1.346397 -1.346258 8 1 0 2.705775 1.339896 -0.866252 9 1 0 1.781807 0.777015 -2.274654 10 6 0 1.236586 2.779085 -1.675976 11 1 0 2.103150 3.406102 -1.878239 12 1 0 0.600494 2.729922 -2.562280 13 1 0 0.157422 4.431329 -0.788814 14 1 0 0.820132 -0.266854 -0.153607 15 6 0 1.017440 3.255267 1.510869 16 1 0 1.440723 4.238274 1.669320 17 6 0 1.855577 2.100111 1.514494 18 1 0 2.901722 2.336059 1.380200 19 6 0 0.003030 2.932486 2.611374 20 6 0 1.517119 1.264266 2.706031 21 8 0 1.983120 0.170602 3.047631 22 8 0 -1.093266 3.470882 2.805869 23 8 0 0.472895 1.887951 3.458470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463992 0.000000 3 C 2.352874 2.630390 0.000000 4 C 1.378036 2.441500 1.451415 0.000000 5 H 1.083124 2.224968 3.367503 2.142439 0.000000 6 H 2.171274 3.453863 2.242820 1.081364 2.526256 7 C 2.498942 1.484141 2.595237 2.985581 3.372270 8 H 3.352272 2.075266 3.163498 3.815192 4.234975 9 H 3.017105 2.172607 3.437696 3.626755 3.671637 10 C 2.696747 2.427654 1.558891 2.397695 3.700543 11 H 3.757234 3.302652 2.219948 3.367341 4.779018 12 H 2.830453 2.939916 2.105791 2.469248 3.650950 13 H 3.321470 3.709980 1.084617 2.154423 4.258508 14 H 2.100556 1.084730 3.704944 3.341607 2.398823 15 C 3.307327 3.093572 2.213756 2.939486 4.211865 16 H 4.260259 4.046190 2.664721 3.669738 5.202142 17 C 3.321258 2.521884 2.903866 3.507789 4.183046 18 H 4.154889 3.148560 3.418414 4.295099 5.074570 19 C 3.616533 3.731811 3.236625 3.363388 4.218554 20 C 3.863658 3.182836 4.091560 4.301505 4.432907 21 O 4.532570 3.664362 5.125361 5.233365 4.942556 22 O 4.036620 4.537332 3.663940 3.537632 4.476213 23 O 4.171161 3.974719 4.308134 4.343954 4.621816 6 7 8 9 10 6 H 0.000000 7 C 4.020701 0.000000 8 H 4.885096 1.091252 0.000000 9 H 4.560441 1.090529 1.775992 0.000000 10 C 3.288153 1.549394 2.210301 2.159621 0.000000 11 H 4.194496 2.160508 2.378335 2.678153 1.088575 12 H 3.123960 2.158501 3.039883 2.300451 1.092046 13 H 2.528009 3.505325 4.007125 4.266187 2.163691 14 H 4.257645 2.201181 2.577821 2.552121 3.430566 15 C 3.672809 3.508377 3.488527 4.588701 3.229668 16 H 4.290049 4.187830 4.053403 5.258477 3.655395 17 C 4.444792 2.961221 2.639832 4.014183 3.320128 18 H 5.270366 3.129829 2.465214 4.128291 3.508441 19 C 3.821097 4.598522 4.683488 5.628798 4.463918 20 C 5.116076 4.058488 3.765611 5.011456 4.644928 21 O 6.077241 4.555763 4.148248 5.360502 5.447381 22 O 3.635437 5.449828 5.697217 6.429205 5.098404 23 O 4.908792 4.994839 4.897891 5.984659 5.266866 11 12 13 14 15 11 H 0.000000 12 H 1.784126 0.000000 13 H 2.454342 2.497254 0.000000 14 H 4.255713 3.851054 4.787023 0.000000 15 C 3.561961 4.127999 2.722369 3.900609 0.000000 16 H 3.703578 4.570290 2.779667 4.899427 1.081933 17 C 3.643836 4.311841 3.691007 3.075261 1.427190 18 H 3.521381 4.581912 4.077493 3.668888 2.100603 19 C 4.979101 5.211976 3.719092 4.306803 1.531120 20 C 5.093763 5.544677 4.908462 3.317778 2.375326 21 O 5.894664 6.319247 6.017082 3.433925 3.579013 22 O 5.671167 5.677576 3.925356 5.137146 2.485678 23 O 5.782990 6.080677 4.960616 4.220292 2.441154 16 17 18 19 20 16 H 0.000000 17 C 2.183533 0.000000 18 H 2.415891 1.080799 0.000000 19 C 2.158590 2.308230 3.205297 0.000000 20 C 3.150449 1.494306 2.196291 2.254858 0.000000 21 O 4.328961 2.467749 2.883291 3.426234 1.236911 22 O 2.881273 3.498905 4.390932 1.236755 3.419537 23 O 3.108338 2.394966 3.227880 1.424569 1.430228 21 22 23 21 O 0.000000 22 O 4.518236 0.000000 23 O 2.323544 2.320435 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 -1.420627 0.176994 1.556641 2 6 0 -1.202284 -1.082265 0.842592 3 6 0 -1.591461 1.074870 -0.611457 4 6 0 -1.604190 1.325803 0.818044 5 1 0 -1.406717 0.214466 2.639027 6 1 0 -1.749444 2.302475 1.258909 7 6 0 -2.199592 -1.415139 -0.204903 8 1 0 -1.693455 -2.072494 -0.913803 9 1 0 -3.091729 -1.917784 0.170189 10 6 0 -2.624616 -0.069129 -0.843833 11 1 0 -2.838989 -0.235261 -1.898081 12 1 0 -3.523632 0.284623 -0.334722 13 1 0 -1.863997 1.917929 -1.237053 14 1 0 -0.941034 -1.868036 1.543272 15 6 0 0.522293 0.616650 -1.083468 16 1 0 0.635273 1.035497 -2.074619 17 6 0 0.615400 -0.793098 -0.881445 18 1 0 0.496312 -1.360001 -1.793895 19 6 0 1.611499 1.157666 -0.153273 20 6 0 1.843484 -1.084074 -0.081387 21 8 0 2.260180 -2.170532 0.338047 22 8 0 1.744636 2.317429 0.255123 23 8 0 2.529931 0.134218 0.218792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258008 0.7125145 0.5621516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8497309539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.631579198468E-01 A.U. after 16 cycles Convg = 0.8695D-08 -V/T = 1.0014 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 0.043483649 -0.001007679 0.015001933 2 6 -0.053354542 0.001174472 -0.022720534 3 6 -0.013492487 -0.020934134 -0.024912847 4 6 0.039979000 0.003015688 0.014749345 5 1 -0.005058161 -0.009894363 0.007393823 6 1 -0.008183842 0.006037680 0.005637774 7 6 -0.022622551 0.040276252 0.028666198 8 1 0.022380360 0.003630563 0.003174084 9 1 -0.002225065 -0.014607263 -0.013775844 10 6 0.008883937 -0.010246836 0.049204279 11 1 0.012833992 0.013828724 -0.000451424 12 1 -0.008285314 0.000800215 -0.019635249 13 1 0.003229635 0.016223842 0.015274804 14 1 0.013849954 -0.010153990 0.016759893 15 6 -0.013612091 -0.036010848 0.001367091 16 1 -0.001005712 0.016250419 -0.018842357 17 6 -0.021808191 0.007972497 0.005624676 18 1 0.014719723 -0.017154210 -0.019158555 19 6 -0.030208552 0.022291879 -0.009028263 20 6 0.006678427 -0.026003625 -0.011996735 21 8 -0.021372152 0.034682174 0.003709478 22 8 0.032985213 -0.024433994 0.008447776 23 8 0.002204773 0.004262537 -0.034489343 ------------------------------------------------------------------- Cartesian Forces: Max 0.053354542 RMS 0.020071625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043579432 RMS 0.011081456 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 --- -0.07268 -0.00774 0.00158 0.00328 0.00639 Eigenvalues --- 0.00783 0.00994 0.01290 0.01435 0.01754 Eigenvalues --- 0.01939 0.02220 0.02342 0.02737 0.02810 Eigenvalues --- 0.02851 0.03126 0.03340 0.03437 0.03607 Eigenvalues --- 0.03725 0.03893 0.04016 0.04275 0.04636 Eigenvalues --- 0.04771 0.05841 0.06468 0.06686 0.07233 Eigenvalues --- 0.08298 0.09544 0.09863 0.09984 0.10521 Eigenvalues --- 0.11574 0.13222 0.15122 0.15983 0.19261 Eigenvalues --- 0.20812 0.21341 0.24341 0.28175 0.29786 Eigenvalues --- 0.31395 0.32732 0.35342 0.38946 0.39865 Eigenvalues --- 0.39980 0.40039 0.40277 0.40546 0.40614 Eigenvalues --- 0.41409 0.42539 0.44098 0.47440 0.50545 Eigenvalues --- 0.66834 0.94653 0.95504 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D67 R18 1 -0.69156 -0.53790 0.12284 -0.11418 0.11406 D4 R7 D74 D1 D13 1 -0.11263 0.09226 0.08879 -0.08840 0.08597 RFO step: Lambda0=5.632279336D-03 Lambda=-8.19897082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04796792 RMS(Int)= 0.00095596 Iteration 2 RMS(Cart)= 0.00113843 RMS(Int)= 0.00049167 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00049167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76654 -0.04215 0.00000 -0.04701 -0.04674 2.71981 R2 2.60411 0.01017 0.00000 0.01804 0.01837 2.62248 R3 2.04681 0.01035 0.00000 0.00923 0.00923 2.05604 R4 2.80462 0.00193 0.00000 -0.00164 -0.00077 2.80385 R5 2.04984 0.01369 0.00000 0.01016 0.01016 2.06000 R6 4.76567 -0.03972 0.00000 0.13835 0.13846 4.90413 R7 2.74278 -0.02267 0.00000 -0.02717 -0.02717 2.71561 R8 2.94588 -0.02090 0.00000 -0.02559 -0.02643 2.91944 R9 2.04963 0.01241 0.00000 0.01212 0.01212 2.06175 R10 4.18339 -0.04358 0.00000 -0.19517 -0.19565 3.98774 R11 2.04348 0.00931 0.00000 0.00923 0.00923 2.05271 R12 2.06217 0.02147 0.00000 0.01697 0.01697 2.07914 R13 2.06080 0.01924 0.00000 0.01682 0.01682 2.07762 R14 2.92793 -0.00792 0.00000 -0.01158 -0.01146 2.91647 R15 2.05711 0.01827 0.00000 0.01501 0.01501 2.07211 R16 2.06367 0.02073 0.00000 0.01804 0.01804 2.08171 R17 2.04456 0.01161 0.00000 0.01082 0.01082 2.05538 R18 2.69700 -0.00398 0.00000 -0.01261 -0.01271 2.68429 R19 2.89340 -0.01379 0.00000 -0.00753 -0.00782 2.88558 R20 2.04241 0.01288 0.00000 0.00728 0.00728 2.04970 R21 2.82383 -0.01622 0.00000 -0.02005 -0.01969 2.80414 R22 2.33713 -0.03855 0.00000 -0.01194 -0.01194 2.32519 R23 2.69205 -0.02541 0.00000 -0.01938 -0.01969 2.67236 R24 2.33742 -0.03769 0.00000 -0.01192 -0.01192 2.32551 R25 2.70274 -0.01974 0.00000 -0.00331 -0.00318 2.69956 A1 2.06635 -0.00162 0.00000 -0.00137 -0.00128 2.06507 A2 2.11210 -0.00421 0.00000 -0.00075 -0.00084 2.11125 A3 2.10422 0.00578 0.00000 0.00169 0.00161 2.10583 A4 2.02300 0.00792 0.00000 0.02839 0.02561 2.04860 A5 1.92192 0.00223 0.00000 0.02658 0.02566 1.94758 A6 1.92016 -0.00385 0.00000 -0.03343 -0.03295 1.88721 A7 2.04348 0.00620 0.00000 0.02002 0.01829 2.06177 A8 1.59835 -0.01470 0.00000 -0.07458 -0.07372 1.52464 A9 1.92950 -0.00207 0.00000 0.01002 0.01015 1.93965 A10 1.84199 0.01096 0.00000 0.02671 0.02572 1.86771 A11 2.01694 0.00719 0.00000 0.00556 0.00530 2.02224 A12 1.82777 -0.01299 0.00000 0.00264 0.00361 1.83138 A13 1.89432 0.00420 0.00000 0.00973 0.00967 1.90398 A14 2.03659 -0.00468 0.00000 -0.01534 -0.01573 2.02086 A15 1.85233 -0.00492 0.00000 -0.02956 -0.02981 1.82253 A16 1.96339 0.00625 0.00000 0.01944 0.01929 1.98269 A17 2.15595 -0.00073 0.00000 -0.01055 -0.01049 2.14546 A18 2.16381 -0.00552 0.00000 -0.00884 -0.00878 2.15504 A19 1.85660 0.00373 0.00000 0.01262 0.01220 1.86880 A20 1.99363 -0.00580 0.00000 -0.02109 -0.02106 1.97257 A21 1.85515 0.00469 0.00000 0.01520 0.01593 1.87108 A22 1.90205 0.00025 0.00000 -0.00248 -0.00231 1.89973 A23 1.96347 -0.00412 0.00000 -0.00808 -0.00809 1.95538 A24 1.89425 0.00106 0.00000 0.00352 0.00303 1.89728 A25 1.97605 -0.00125 0.00000 0.00181 0.00107 1.97712 A26 1.96804 -0.00276 0.00000 -0.00720 -0.00681 1.96123 A27 1.81150 0.00191 0.00000 0.00549 0.00549 1.81699 A28 1.89738 0.00616 0.00000 0.01210 0.01242 1.90980 A29 1.89125 -0.00341 0.00000 -0.00833 -0.00823 1.88302 A30 1.91645 -0.00110 0.00000 -0.00497 -0.00504 1.91141 A31 1.78739 -0.00937 0.00000 -0.03221 -0.03227 1.75512 A32 1.80963 0.00034 0.00000 0.04187 0.04196 1.85159 A33 2.06755 -0.00238 0.00000 -0.03886 -0.03955 2.02799 A34 2.10048 0.00351 0.00000 0.00233 0.00236 2.10284 A35 1.92354 0.00495 0.00000 0.01545 0.01437 1.93791 A36 1.78915 0.00276 0.00000 0.00933 0.01025 1.79940 A37 1.73454 0.00116 0.00000 -0.03654 -0.03684 1.69770 A38 2.02371 -0.00456 0.00000 -0.00041 -0.00005 2.02366 A39 1.77625 -0.00878 0.00000 -0.03416 -0.03400 1.74225 A40 1.97297 0.00577 0.00000 0.02674 0.02633 1.99930 A41 1.89837 -0.00294 0.00000 0.00220 0.00102 1.89939 A42 2.02687 0.00712 0.00000 0.02803 0.02738 2.05425 A43 2.22502 0.02300 0.00000 0.03070 0.03088 2.25591 A44 1.94277 -0.00823 0.00000 -0.01294 -0.01333 1.92944 A45 2.11537 -0.01476 0.00000 -0.01772 -0.01753 2.09784 A46 2.25165 0.02091 0.00000 0.03724 0.03696 2.28862 A47 1.91873 -0.00528 0.00000 -0.00897 -0.00842 1.91031 A48 2.11221 -0.01567 0.00000 -0.02844 -0.02872 2.08349 A49 1.82112 0.01386 0.00000 0.01467 0.01455 1.83568 D1 -0.90527 0.01563 0.00000 0.06103 0.06129 -0.84398 D2 3.00767 -0.00425 0.00000 -0.02688 -0.02739 2.98028 D3 0.87667 -0.00058 0.00000 -0.03487 -0.03473 0.84194 D4 2.27069 0.01717 0.00000 0.07503 0.07541 2.34611 D5 -0.09956 -0.00272 0.00000 -0.01288 -0.01327 -0.11283 D6 -2.23056 0.00095 0.00000 -0.02086 -0.02061 -2.25116 D7 0.03329 0.00314 0.00000 0.00009 0.00045 0.03374 D8 -3.11662 0.00344 0.00000 0.00581 0.00596 -3.11066 D9 3.14068 0.00141 0.00000 -0.01390 -0.01367 3.12701 D10 -0.00923 0.00171 0.00000 -0.00818 -0.00816 -0.01740 D11 2.70207 -0.01097 0.00000 -0.04821 -0.04866 2.65342 D12 -1.48216 -0.01157 0.00000 -0.05528 -0.05590 -1.53806 D13 0.60605 -0.01048 0.00000 -0.05299 -0.05393 0.55212 D14 -1.26545 0.00866 0.00000 0.04931 0.04954 -1.21591 D15 0.83350 0.00806 0.00000 0.04223 0.04230 0.87580 D16 2.92172 0.00915 0.00000 0.04453 0.04427 2.96599 D17 0.72620 -0.00054 0.00000 0.02334 0.02344 0.74964 D18 2.82515 -0.00114 0.00000 0.01626 0.01620 2.84135 D19 -1.36982 -0.00005 0.00000 0.01856 0.01817 -1.35165 D20 -0.42086 -0.00105 0.00000 0.00236 0.00110 -0.41975 D21 -2.54040 -0.00660 0.00000 -0.00541 -0.00630 -2.54670 D22 1.52631 -0.00610 0.00000 -0.01477 -0.01528 1.51102 D23 1.64520 0.00039 0.00000 -0.00635 -0.00572 1.63948 D24 -0.47434 -0.00516 0.00000 -0.01413 -0.01312 -0.48747 D25 -2.69082 -0.00466 0.00000 -0.02349 -0.02211 -2.71293 D26 -2.54735 0.00009 0.00000 -0.01534 -0.01558 -2.56293 D27 1.61629 -0.00546 0.00000 -0.02311 -0.02298 1.59331 D28 -0.60019 -0.00496 0.00000 -0.03247 -0.03196 -0.63215 D29 0.91034 -0.00964 0.00000 -0.03445 -0.03469 0.87565 D30 -2.22289 -0.00997 0.00000 -0.04020 -0.04023 -2.26312 D31 3.00330 0.00773 0.00000 0.00013 -0.00009 3.00321 D32 -0.12993 0.00740 0.00000 -0.00562 -0.00563 -0.13556 D33 -1.24889 -0.00313 0.00000 -0.03150 -0.03150 -1.28040 D34 1.90106 -0.00345 0.00000 -0.03725 -0.03704 1.86402 D35 -1.15312 0.01540 0.00000 0.03745 0.03766 -1.11546 D36 2.96664 0.01029 0.00000 0.02547 0.02553 2.99217 D37 0.89368 0.01185 0.00000 0.03173 0.03169 0.92537 D38 2.95812 -0.00215 0.00000 0.00932 0.00940 2.96752 D39 0.79469 -0.00725 0.00000 -0.00266 -0.00273 0.79196 D40 -1.27827 -0.00569 0.00000 0.00360 0.00343 -1.27483 D41 0.86774 0.00420 0.00000 0.05078 0.05107 0.91880 D42 -1.29569 -0.00091 0.00000 0.03880 0.03894 -1.25675 D43 2.91454 0.00065 0.00000 0.04506 0.04510 2.95964 D44 -2.54544 -0.00068 0.00000 0.02364 0.02281 -2.52263 D45 1.54079 -0.00046 0.00000 0.01709 0.01687 1.55766 D46 -0.42585 -0.00295 0.00000 -0.00426 -0.00398 -0.42983 D47 1.70902 -0.00281 0.00000 -0.00309 -0.00301 1.70600 D48 -0.48794 -0.00259 0.00000 -0.00964 -0.00895 -0.49689 D49 -2.45458 -0.00508 0.00000 -0.03099 -0.02980 -2.48438 D50 -0.40369 -0.00148 0.00000 0.01669 0.01611 -0.38758 D51 -2.60065 -0.00127 0.00000 0.01014 0.01017 -2.59048 D52 1.71589 -0.00375 0.00000 -0.01122 -0.01068 1.70522 D53 0.35934 0.00117 0.00000 0.01789 0.01744 0.37678 D54 2.56092 0.00143 0.00000 0.01918 0.01902 2.57993 D55 -1.64016 0.00166 0.00000 0.01534 0.01526 -1.62490 D56 -1.66592 -0.00399 0.00000 -0.00222 -0.00262 -1.66854 D57 0.53566 -0.00372 0.00000 -0.00093 -0.00104 0.53462 D58 2.61777 -0.00349 0.00000 -0.00477 -0.00480 2.61297 D59 2.51115 -0.00241 0.00000 0.00363 0.00335 2.51451 D60 -1.57046 -0.00215 0.00000 0.00493 0.00493 -1.56553 D61 0.51166 -0.00191 0.00000 0.00108 0.00117 0.51282 D62 -0.48336 -0.00793 0.00000 -0.01338 -0.01300 -0.49637 D63 1.67249 -0.00987 0.00000 -0.02367 -0.02380 1.64869 D64 -2.33226 0.00196 0.00000 0.03789 0.03793 -2.29433 D65 -2.46443 0.00189 0.00000 -0.00484 -0.00459 -2.46902 D66 -0.30857 -0.00005 0.00000 -0.01514 -0.01538 -0.32396 D67 1.96986 0.01178 0.00000 0.04643 0.04635 2.01620 D68 1.67754 -0.00922 0.00000 -0.03460 -0.03409 1.64345 D69 -2.44979 -0.01116 0.00000 -0.04489 -0.04489 -2.49468 D70 -0.17136 0.00067 0.00000 0.01667 0.01684 -0.15452 D71 -0.86644 0.00126 0.00000 0.02787 0.02778 -0.83866 D72 2.28327 -0.00070 0.00000 0.02187 0.02163 2.30490 D73 1.18241 -0.00891 0.00000 -0.02972 -0.02999 1.15243 D74 -1.95107 -0.01088 0.00000 -0.03572 -0.03613 -1.98720 D75 -2.84430 0.00008 0.00000 -0.01167 -0.01136 -2.85566 D76 0.30540 -0.00189 0.00000 -0.01767 -0.01751 0.28789 D77 1.27996 0.00098 0.00000 0.03352 0.03338 1.31334 D78 -1.82403 0.00277 0.00000 0.03963 0.03948 -1.78455 D79 3.10000 -0.00218 0.00000 -0.01974 -0.01987 3.08013 D80 -0.00398 -0.00039 0.00000 -0.01363 -0.01377 -0.01776 D81 -0.93447 0.00910 0.00000 0.04271 0.04293 -0.89154 D82 2.24473 0.01089 0.00000 0.04882 0.04903 2.29376 D83 -0.30853 -0.00018 0.00000 0.00874 0.00865 -0.29988 D84 2.84059 -0.00220 0.00000 0.00292 0.00288 2.84347 D85 0.19203 0.00138 0.00000 0.00466 0.00484 0.19687 D86 -2.91547 0.00210 0.00000 0.00858 0.00852 -2.90695 Item Value Threshold Converged? Maximum Force 0.043579 0.000450 NO RMS Force 0.011081 0.000300 NO Maximum Displacement 0.206045 0.001800 NO RMS Displacement 0.048323 0.001200 NO Predicted change in Energy=-2.664797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631185 1.192158 -0.488848 2 6 0 0.735018 0.751076 -0.386843 3 6 0 0.311397 3.359458 -0.534200 4 6 0 -0.880177 2.556262 -0.544412 5 1 0 -1.452277 0.478419 -0.476627 6 1 0 -1.882527 2.971967 -0.593629 7 6 0 1.716265 1.346708 -1.326972 8 1 0 2.696802 1.322870 -0.828485 9 1 0 1.787783 0.799236 -2.277712 10 6 0 1.250571 2.788637 -1.619943 11 1 0 2.125646 3.426544 -1.792180 12 1 0 0.627794 2.765119 -2.528293 13 1 0 0.167799 4.426350 -0.711594 14 1 0 0.797264 -0.319066 -0.188729 15 6 0 1.025425 3.247710 1.448404 16 1 0 1.424261 4.251837 1.573540 17 6 0 1.887062 2.119314 1.493459 18 1 0 2.936347 2.347074 1.339846 19 6 0 -0.013496 2.932880 2.522278 20 6 0 1.526507 1.288109 2.668627 21 8 0 1.962638 0.205542 3.058788 22 8 0 -1.120141 3.438098 2.706844 23 8 0 0.451662 1.907082 3.377374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439260 0.000000 3 C 2.363833 2.646664 0.000000 4 C 1.387755 2.427422 1.437037 0.000000 5 H 1.088010 2.206051 3.378497 2.156229 0.000000 6 H 2.178200 3.438991 2.228673 1.086250 2.533098 7 C 2.497370 1.483734 2.579400 2.969332 3.393622 8 H 3.347826 2.090597 3.150311 3.794303 4.248736 9 H 3.034111 2.164722 3.431369 3.634485 3.720863 10 C 2.714614 2.436798 1.544903 2.398094 3.734925 11 H 3.780380 3.326703 2.208737 3.368871 4.819093 12 H 2.866805 2.941713 2.104698 2.500676 3.710124 13 H 3.338861 3.732940 1.091031 2.150217 4.273876 14 H 2.101032 1.090104 3.726521 3.347809 2.404018 15 C 3.274537 3.112177 2.110223 2.842663 4.184940 16 H 4.223735 4.071054 2.545068 3.559653 5.168785 17 C 3.336274 2.595153 2.851680 3.464311 4.210102 18 H 4.171958 3.220949 3.380434 4.261460 5.104063 19 C 3.532496 3.712617 3.103156 3.208981 4.133751 20 C 3.825505 3.201681 4.003134 4.209983 4.406969 21 O 4.504115 3.698248 5.057998 5.156601 4.922933 22 O 3.936466 4.498066 3.543987 3.377259 4.359415 23 O 4.078154 3.947907 4.174863 4.192330 4.529833 6 7 8 9 10 6 H 0.000000 7 C 4.016287 0.000000 8 H 4.872877 1.100232 0.000000 9 H 4.585638 1.099430 1.789068 0.000000 10 C 3.302005 1.543328 2.206006 2.163094 0.000000 11 H 4.208161 2.170191 2.383354 2.693073 1.096516 12 H 3.176071 2.154026 3.041418 2.296315 1.101592 13 H 2.516542 3.501518 4.005136 4.270016 2.163238 14 H 4.263346 2.216972 2.591039 2.568185 3.451330 15 C 3.564003 3.434207 3.418001 4.523290 3.110657 16 H 4.155663 4.115581 3.995990 5.185050 3.517023 17 C 4.392351 2.929321 2.584846 3.996773 3.247520 18 H 5.229757 3.098588 2.409987 4.098991 3.434700 19 C 3.633686 4.508296 4.600593 5.553102 4.333205 20 C 5.009910 4.000532 3.687898 4.977302 4.551874 21 O 5.981518 4.538486 4.110756 5.372270 5.391655 22 O 3.419302 5.356378 5.616208 6.345503 4.976260 23 O 4.727714 4.903479 4.803250 5.915449 5.136981 11 12 13 14 15 11 H 0.000000 12 H 1.795245 0.000000 13 H 2.449580 2.504332 0.000000 14 H 4.285470 3.874851 4.815453 0.000000 15 C 3.426930 4.025559 2.605822 3.931177 0.000000 16 H 3.535692 4.435056 2.613616 4.938813 1.087658 17 C 3.544178 4.263485 3.624988 3.156440 1.420466 18 H 3.410584 4.524011 4.024507 3.744398 2.115314 19 C 4.840886 5.093884 3.566686 4.310689 1.526984 20 C 4.983039 5.476972 4.808382 3.358466 2.362216 21 O 5.825232 6.288777 5.937378 3.489940 3.567421 22 O 5.547656 5.560111 3.784330 5.116353 2.494669 23 O 5.642276 5.970272 4.811128 4.218088 2.418143 16 17 18 19 20 16 H 0.000000 17 C 2.183632 0.000000 18 H 2.443182 1.084652 0.000000 19 C 2.169538 2.309216 3.231546 0.000000 20 C 3.161226 1.483888 2.207876 2.257941 0.000000 21 O 4.343767 2.473559 2.913594 3.410472 1.230605 22 O 2.901815 3.500680 4.417478 1.230436 3.410082 23 O 3.114104 2.377930 3.243266 1.414151 1.428545 21 22 23 21 O 0.000000 22 O 4.480715 0.000000 23 O 2.297778 2.294382 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 -1.381764 0.181163 1.573843 2 6 0 -1.219064 -1.085587 0.910259 3 6 0 -1.529765 1.052379 -0.618596 4 6 0 -1.523500 1.319828 0.793321 5 1 0 -1.348842 0.252993 2.658979 6 1 0 -1.622694 2.316025 1.214856 7 6 0 -2.166967 -1.409077 -0.184411 8 1 0 -1.642934 -2.085342 -0.876195 9 1 0 -3.081859 -1.904176 0.171392 10 6 0 -2.555745 -0.077114 -0.860123 11 1 0 -2.742529 -0.250190 -1.926661 12 1 0 -3.476845 0.289688 -0.379981 13 1 0 -1.772969 1.899014 -1.262341 14 1 0 -0.957081 -1.876116 1.613648 15 6 0 0.473655 0.589670 -1.093204 16 1 0 0.549962 1.028648 -2.085411 17 6 0 0.606825 -0.813096 -0.913664 18 1 0 0.467121 -1.398242 -1.816193 19 6 0 1.537101 1.160732 -0.157976 20 6 0 1.819016 -1.078792 -0.100078 21 8 0 2.282979 -2.129433 0.341828 22 8 0 1.663292 2.307633 0.269419 23 8 0 2.462468 0.157682 0.212714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278053 0.7368459 0.5823504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.6142766045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.369135539963E-01 A.U. after 16 cycles Convg = 0.7484D-08 -V/T = 1.0008 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 0.032948552 0.002472039 0.012087453 2 6 -0.043431498 -0.001936814 -0.023514781 3 6 -0.008353896 -0.010493458 -0.019887232 4 6 0.027222089 -0.004532704 0.010356332 5 1 -0.003721637 -0.006560496 0.007204597 6 1 -0.005799060 0.004151325 0.006267580 7 6 -0.015937621 0.031828586 0.026196962 8 1 0.016165419 0.002352108 0.001224358 9 1 -0.001545593 -0.010682505 -0.009660555 10 6 0.008439623 -0.009296614 0.037278409 11 1 0.009211058 0.009521833 0.000512339 12 1 -0.004592120 0.002008668 -0.014817816 13 1 0.002728386 0.011985475 0.013272861 14 1 0.013409366 -0.006501761 0.013541280 15 6 -0.013504606 -0.022940863 -0.000497608 16 1 -0.001519340 0.012131617 -0.016837492 17 6 -0.012890482 0.008008717 0.007150740 18 1 0.010359190 -0.016941583 -0.016607041 19 6 -0.020351429 0.015454678 -0.008768215 20 6 0.003333834 -0.018507191 -0.010949357 21 8 -0.013754400 0.022794086 0.003325105 22 8 0.021548622 -0.015079807 0.007682638 23 8 0.000035544 0.000764663 -0.024560559 ------------------------------------------------------------------- Cartesian Forces: Max 0.043431498 RMS 0.015145338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036600709 RMS 0.008355179 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06814 -0.00772 0.00173 0.00328 0.00636 Eigenvalues --- 0.00782 0.00994 0.01288 0.01432 0.01763 Eigenvalues --- 0.01936 0.02220 0.02361 0.02748 0.02809 Eigenvalues --- 0.02831 0.03121 0.03330 0.03434 0.03654 Eigenvalues --- 0.03715 0.03881 0.04002 0.04285 0.04616 Eigenvalues --- 0.04753 0.05828 0.06466 0.06669 0.07232 Eigenvalues --- 0.08253 0.09494 0.09824 0.09989 0.10517 Eigenvalues --- 0.11563 0.13182 0.15125 0.15966 0.19234 Eigenvalues --- 0.20794 0.21327 0.24309 0.28166 0.29751 Eigenvalues --- 0.31393 0.32924 0.35314 0.38958 0.39865 Eigenvalues --- 0.39981 0.40038 0.40271 0.40548 0.40620 Eigenvalues --- 0.41416 0.42617 0.44097 0.47438 0.50599 Eigenvalues --- 0.66741 0.94653 0.95552 Eigenvectors required to have negative eigenvalues: R6 R10 R1 R18 D67 1 0.65333 0.60551 -0.12808 -0.10986 0.10648 D4 R7 D74 D1 D13 1 0.10015 -0.08536 -0.08372 0.08163 -0.08042 RFO step: Lambda0=6.004575477D-03 Lambda=-6.06110716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04592559 RMS(Int)= 0.00101479 Iteration 2 RMS(Cart)= 0.00118188 RMS(Int)= 0.00055511 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00055511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71981 -0.03081 0.00000 -0.04998 -0.04973 2.67008 R2 2.62248 0.00498 0.00000 0.01365 0.01406 2.63654 R3 2.05604 0.00719 0.00000 0.00835 0.00835 2.06439 R4 2.80385 0.00181 0.00000 -0.00122 -0.00024 2.80361 R5 2.06000 0.00961 0.00000 0.00814 0.00814 2.06814 R6 4.90413 -0.03152 0.00000 0.17514 0.17511 5.07923 R7 2.71561 -0.01269 0.00000 -0.01356 -0.01345 2.70215 R8 2.91944 -0.01474 0.00000 -0.02094 -0.02193 2.89752 R9 2.06175 0.00920 0.00000 0.01082 0.01082 2.07256 R10 3.98774 -0.03660 0.00000 -0.16967 -0.17008 3.81766 R11 2.05271 0.00666 0.00000 0.00789 0.00789 2.06061 R12 2.07914 0.01491 0.00000 0.01387 0.01387 2.09300 R13 2.07762 0.01357 0.00000 0.01475 0.01475 2.09238 R14 2.91647 -0.00574 0.00000 -0.01007 -0.00991 2.90656 R15 2.07211 0.01281 0.00000 0.01239 0.01239 2.08451 R16 2.08171 0.01477 0.00000 0.01531 0.01531 2.09702 R17 2.05538 0.00871 0.00000 0.01040 0.01040 2.06578 R18 2.68429 0.00053 0.00000 -0.00577 -0.00578 2.67851 R19 2.88558 -0.00960 0.00000 -0.00512 -0.00542 2.88016 R20 2.04970 0.00882 0.00000 0.00402 0.00402 2.05372 R21 2.80414 -0.01108 0.00000 -0.01891 -0.01849 2.78565 R22 2.32519 -0.02442 0.00000 -0.00642 -0.00642 2.31877 R23 2.67236 -0.01671 0.00000 -0.01392 -0.01432 2.65803 R24 2.32551 -0.02387 0.00000 -0.00644 -0.00644 2.31906 R25 2.69956 -0.01255 0.00000 0.00110 0.00116 2.70072 A1 2.06507 -0.00003 0.00000 0.00376 0.00373 2.06880 A2 2.11125 -0.00330 0.00000 -0.00057 -0.00060 2.11065 A3 2.10583 0.00326 0.00000 -0.00375 -0.00377 2.10206 A4 2.04860 0.00606 0.00000 0.02801 0.02478 2.07339 A5 1.94758 0.00226 0.00000 0.03246 0.03152 1.97911 A6 1.88721 -0.00333 0.00000 -0.03618 -0.03552 1.85169 A7 2.06177 0.00380 0.00000 0.01221 0.00992 2.07169 A8 1.52464 -0.01196 0.00000 -0.07709 -0.07603 1.44861 A9 1.93965 -0.00200 0.00000 0.00511 0.00491 1.94456 A10 1.86771 0.00853 0.00000 0.02479 0.02360 1.89131 A11 2.02224 0.00586 0.00000 0.00468 0.00440 2.02664 A12 1.83138 -0.01049 0.00000 0.00229 0.00345 1.83484 A13 1.90398 0.00375 0.00000 0.01222 0.01226 1.91624 A14 2.02086 -0.00402 0.00000 -0.01722 -0.01753 2.00332 A15 1.82253 -0.00443 0.00000 -0.02920 -0.02951 1.79302 A16 1.98269 0.00434 0.00000 0.01877 0.01864 2.00132 A17 2.14546 -0.00065 0.00000 -0.00961 -0.00957 2.13589 A18 2.15504 -0.00369 0.00000 -0.00913 -0.00909 2.14595 A19 1.86880 0.00293 0.00000 0.01253 0.01199 1.88079 A20 1.97257 -0.00474 0.00000 -0.02192 -0.02186 1.95071 A21 1.87108 0.00415 0.00000 0.01803 0.01883 1.88991 A22 1.89973 -0.00004 0.00000 -0.00435 -0.00418 1.89555 A23 1.95538 -0.00306 0.00000 -0.00693 -0.00691 1.94847 A24 1.89728 0.00065 0.00000 0.00240 0.00181 1.89909 A25 1.97712 -0.00138 0.00000 0.00117 0.00036 1.97749 A26 1.96123 -0.00169 0.00000 -0.00597 -0.00550 1.95573 A27 1.81699 0.00157 0.00000 0.00508 0.00504 1.82203 A28 1.90980 0.00489 0.00000 0.01059 0.01094 1.92073 A29 1.88302 -0.00257 0.00000 -0.00632 -0.00621 1.87681 A30 1.91141 -0.00118 0.00000 -0.00548 -0.00557 1.90584 A31 1.75512 -0.00776 0.00000 -0.02615 -0.02600 1.72912 A32 1.85159 0.00028 0.00000 0.03827 0.03820 1.88979 A33 2.02799 -0.00196 0.00000 -0.03661 -0.03717 1.99082 A34 2.10284 0.00300 0.00000 -0.00089 -0.00095 2.10189 A35 1.93791 0.00396 0.00000 0.01434 0.01349 1.95140 A36 1.79940 0.00207 0.00000 0.00763 0.00856 1.80795 A37 1.69770 0.00055 0.00000 -0.03855 -0.03891 1.65879 A38 2.02366 -0.00406 0.00000 -0.00293 -0.00245 2.02121 A39 1.74225 -0.00757 0.00000 -0.03982 -0.03961 1.70264 A40 1.99930 0.00506 0.00000 0.03041 0.02981 2.02911 A41 1.89939 -0.00232 0.00000 0.00247 0.00110 1.90049 A42 2.05425 0.00576 0.00000 0.02847 0.02748 2.08173 A43 2.25591 0.01698 0.00000 0.02391 0.02409 2.28000 A44 1.92944 -0.00603 0.00000 -0.00921 -0.00961 1.91983 A45 2.09784 -0.01095 0.00000 -0.01468 -0.01450 2.08334 A46 2.28862 0.01575 0.00000 0.03203 0.03170 2.32031 A47 1.91031 -0.00395 0.00000 -0.00642 -0.00576 1.90454 A48 2.08349 -0.01184 0.00000 -0.02580 -0.02613 2.05736 A49 1.83568 0.01054 0.00000 0.01179 0.01160 1.84728 D1 -0.84398 0.01348 0.00000 0.07075 0.07108 -0.77290 D2 2.98028 -0.00358 0.00000 -0.02777 -0.02865 2.95162 D3 0.84194 -0.00027 0.00000 -0.03043 -0.03021 0.81173 D4 2.34611 0.01495 0.00000 0.08396 0.08444 2.43055 D5 -0.11283 -0.00211 0.00000 -0.01456 -0.01528 -0.12811 D6 -2.25116 0.00120 0.00000 -0.01721 -0.01684 -2.26801 D7 0.03374 0.00219 0.00000 -0.00363 -0.00333 0.03042 D8 -3.11066 0.00290 0.00000 0.00610 0.00617 -3.10448 D9 3.12701 0.00054 0.00000 -0.01671 -0.01654 3.11047 D10 -0.01740 0.00125 0.00000 -0.00698 -0.00703 -0.02443 D11 2.65342 -0.00959 0.00000 -0.05337 -0.05379 2.59963 D12 -1.53806 -0.01053 0.00000 -0.06353 -0.06412 -1.60219 D13 0.55212 -0.00980 0.00000 -0.06167 -0.06271 0.48941 D14 -1.21591 0.00809 0.00000 0.06020 0.06014 -1.15576 D15 0.87580 0.00715 0.00000 0.05005 0.04981 0.92561 D16 2.96599 0.00788 0.00000 0.05190 0.05122 3.01721 D17 0.74964 -0.00025 0.00000 0.02500 0.02526 0.77490 D18 2.84135 -0.00118 0.00000 0.01485 0.01493 2.85628 D19 -1.35165 -0.00045 0.00000 0.01670 0.01634 -1.33531 D20 -0.41975 -0.00147 0.00000 0.00235 0.00100 -0.41875 D21 -2.54670 -0.00607 0.00000 -0.00770 -0.00856 -2.55526 D22 1.51102 -0.00527 0.00000 -0.01211 -0.01253 1.49849 D23 1.63948 0.00040 0.00000 0.00092 0.00150 1.64097 D24 -0.48747 -0.00420 0.00000 -0.00912 -0.00807 -0.49553 D25 -2.71293 -0.00339 0.00000 -0.01353 -0.01204 -2.72497 D26 -2.56293 -0.00079 0.00000 -0.01715 -0.01746 -2.58039 D27 1.59331 -0.00539 0.00000 -0.02720 -0.02702 1.56629 D28 -0.63215 -0.00458 0.00000 -0.03161 -0.03099 -0.66315 D29 0.87565 -0.00874 0.00000 -0.03877 -0.03905 0.83660 D30 -2.26312 -0.00945 0.00000 -0.04855 -0.04861 -2.31173 D31 3.00321 0.00649 0.00000 -0.00099 -0.00129 3.00191 D32 -0.13556 0.00577 0.00000 -0.01077 -0.01086 -0.14642 D33 -1.28040 -0.00280 0.00000 -0.03284 -0.03289 -1.31329 D34 1.86402 -0.00351 0.00000 -0.04262 -0.04245 1.82157 D35 -1.11546 0.01337 0.00000 0.04473 0.04494 -1.07052 D36 2.99217 0.00924 0.00000 0.03433 0.03434 3.02651 D37 0.92537 0.01056 0.00000 0.04085 0.04076 0.96613 D38 2.96752 -0.00176 0.00000 0.01513 0.01523 2.98275 D39 0.79196 -0.00589 0.00000 0.00472 0.00463 0.79659 D40 -1.27483 -0.00457 0.00000 0.01125 0.01104 -1.26379 D41 0.91880 0.00378 0.00000 0.05474 0.05513 0.97393 D42 -1.25675 -0.00035 0.00000 0.04433 0.04453 -1.21223 D43 2.95964 0.00097 0.00000 0.05085 0.05095 3.01058 D44 -2.52263 -0.00114 0.00000 0.02214 0.02145 -2.50119 D45 1.55766 -0.00082 0.00000 0.01914 0.01893 1.57659 D46 -0.42983 -0.00251 0.00000 0.00376 0.00386 -0.42597 D47 1.70600 -0.00230 0.00000 -0.00064 -0.00035 1.70566 D48 -0.49689 -0.00199 0.00000 -0.00364 -0.00286 -0.49975 D49 -2.48438 -0.00368 0.00000 -0.01902 -0.01793 -2.50232 D50 -0.38758 -0.00155 0.00000 0.01458 0.01416 -0.37343 D51 -2.59048 -0.00124 0.00000 0.01159 0.01164 -2.57884 D52 1.70522 -0.00293 0.00000 -0.00380 -0.00343 1.70179 D53 0.37678 0.00067 0.00000 0.01827 0.01775 0.39453 D54 2.57993 0.00126 0.00000 0.01963 0.01944 2.59937 D55 -1.62490 0.00111 0.00000 0.01535 0.01526 -1.60964 D56 -1.66854 -0.00373 0.00000 -0.00416 -0.00464 -1.67317 D57 0.53462 -0.00314 0.00000 -0.00280 -0.00295 0.53167 D58 2.61297 -0.00329 0.00000 -0.00708 -0.00713 2.60584 D59 2.51451 -0.00219 0.00000 0.00403 0.00369 2.51819 D60 -1.56553 -0.00160 0.00000 0.00540 0.00538 -1.56015 D61 0.51282 -0.00175 0.00000 0.00112 0.00120 0.51402 D62 -0.49637 -0.00636 0.00000 -0.01465 -0.01415 -0.51052 D63 1.64869 -0.00856 0.00000 -0.02867 -0.02882 1.61987 D64 -2.29433 0.00208 0.00000 0.04235 0.04252 -2.25181 D65 -2.46902 0.00175 0.00000 -0.00958 -0.00919 -2.47821 D66 -0.32396 -0.00046 0.00000 -0.02360 -0.02386 -0.34782 D67 2.01620 0.01018 0.00000 0.04743 0.04748 2.06368 D68 1.64345 -0.00745 0.00000 -0.03494 -0.03440 1.60905 D69 -2.49468 -0.00966 0.00000 -0.04896 -0.04906 -2.54374 D70 -0.15452 0.00098 0.00000 0.02207 0.02227 -0.13224 D71 -0.83866 0.00069 0.00000 0.01785 0.01779 -0.82087 D72 2.30490 -0.00131 0.00000 0.00898 0.00879 2.31369 D73 1.15243 -0.00773 0.00000 -0.02905 -0.02922 1.12320 D74 -1.98720 -0.00973 0.00000 -0.03793 -0.03823 -2.02543 D75 -2.85566 -0.00003 0.00000 -0.01574 -0.01546 -2.87112 D76 0.28789 -0.00204 0.00000 -0.02462 -0.02446 0.26343 D77 1.31334 0.00080 0.00000 0.03515 0.03503 1.34837 D78 -1.78455 0.00240 0.00000 0.04128 0.04116 -1.74339 D79 3.08013 -0.00206 0.00000 -0.02126 -0.02144 3.05869 D80 -0.01776 -0.00046 0.00000 -0.01513 -0.01532 -0.03307 D81 -0.89154 0.00844 0.00000 0.05281 0.05310 -0.83844 D82 2.29376 0.01003 0.00000 0.05894 0.05922 2.35299 D83 -0.29988 0.00031 0.00000 0.01494 0.01487 -0.28501 D84 2.84347 -0.00152 0.00000 0.00694 0.00699 2.85046 D85 0.19687 0.00080 0.00000 0.00119 0.00137 0.19824 D86 -2.90695 0.00141 0.00000 0.00488 0.00485 -2.90209 Item Value Threshold Converged? Maximum Force 0.036601 0.000450 NO RMS Force 0.008355 0.000300 NO Maximum Displacement 0.198767 0.001800 NO RMS Displacement 0.046300 0.001200 NO Predicted change in Energy=-1.979496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640030 1.170059 -0.472561 2 6 0 0.693396 0.704954 -0.427115 3 6 0 0.320461 3.345709 -0.494324 4 6 0 -0.865468 2.546834 -0.487980 5 1 0 -1.479687 0.472109 -0.437319 6 1 0 -1.868613 2.974304 -0.488446 7 6 0 1.703259 1.343171 -1.306856 8 1 0 2.680850 1.296447 -0.788356 9 1 0 1.792731 0.818063 -2.277543 10 6 0 1.267962 2.795284 -1.566836 11 1 0 2.154547 3.436880 -1.705023 12 1 0 0.664214 2.801706 -2.497894 13 1 0 0.176334 4.422678 -0.643433 14 1 0 0.772712 -0.368341 -0.228414 15 6 0 1.031498 3.248895 1.394154 16 1 0 1.404646 4.271874 1.490474 17 6 0 1.921731 2.149133 1.478111 18 1 0 2.972176 2.366417 1.303622 19 6 0 -0.028913 2.932015 2.442033 20 6 0 1.540354 1.313334 2.630923 21 8 0 1.952522 0.239002 3.057466 22 8 0 -1.147178 3.406177 2.616025 23 8 0 0.430931 1.916682 3.299987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412944 0.000000 3 C 2.378333 2.667806 0.000000 4 C 1.395195 2.413769 1.429919 0.000000 5 H 1.092429 2.185546 3.391365 2.164328 0.000000 6 H 2.182881 3.423099 2.220365 1.090428 2.532757 7 C 2.493395 1.483607 2.565638 2.952578 3.412622 8 H 3.338254 2.104835 3.139645 3.772275 4.255917 9 H 3.049620 2.155322 3.425850 3.641044 3.770255 10 C 2.734817 2.449198 1.533300 2.403577 3.771276 11 H 3.803564 3.351333 2.199541 3.375480 4.858456 12 H 2.909518 2.947092 2.104377 2.538630 3.777473 13 H 3.357854 3.759737 1.096754 2.151351 4.288577 14 H 2.102884 1.094410 3.750921 3.353990 2.413151 15 C 3.255793 3.146899 2.020221 2.762932 4.167839 16 H 4.201840 4.111684 2.443903 3.470369 5.145287 17 C 3.365461 2.687815 2.808266 3.433971 4.248638 18 H 4.199301 3.308890 3.350107 4.239091 5.141825 19 C 3.460175 3.703180 2.985865 3.071345 4.055435 20 C 3.795553 3.230954 3.922481 4.127597 4.386618 21 O 4.477643 3.734276 4.993041 5.083044 4.903868 22 O 3.846660 4.465986 3.439751 3.233060 4.247614 23 O 3.992058 3.927908 4.055997 4.052954 4.438998 6 7 8 9 10 6 H 0.000000 7 C 4.011067 0.000000 8 H 4.858268 1.107569 0.000000 9 H 4.610389 1.107238 1.798690 0.000000 10 C 3.321608 1.538084 2.201998 2.165615 0.000000 11 H 4.228458 2.178489 2.387201 2.704976 1.103075 12 H 3.237729 2.150700 3.042228 2.292803 1.109695 13 H 2.510701 3.500714 4.008357 4.275079 2.166273 14 H 4.268195 2.226708 2.593461 2.578162 3.470615 15 C 3.468462 3.373204 3.360917 4.468756 3.004852 16 H 4.039064 4.060976 3.959157 5.126146 3.397961 17 C 4.349134 2.907464 2.537756 3.986643 3.180664 18 H 5.197526 3.077626 2.367716 4.075934 3.365680 19 C 3.460346 4.424818 4.522533 5.482844 4.215638 20 C 4.910228 3.941261 3.604509 4.939841 4.459995 21 O 5.886972 4.508728 4.054503 5.368721 5.327979 22 O 3.216321 5.269724 5.540269 6.268047 4.868513 23 O 4.556171 4.813599 4.707587 5.845537 5.015827 11 12 13 14 15 11 H 0.000000 12 H 1.803658 0.000000 13 H 2.451958 2.510897 0.000000 14 H 4.309240 3.900194 4.845800 0.000000 15 C 3.301738 3.934833 2.502166 3.972920 0.000000 16 H 3.386852 4.314709 2.466790 4.988538 1.093162 17 C 3.441633 4.220879 3.566002 3.251176 1.417407 18 H 3.296416 4.468523 3.979443 3.829318 2.133822 19 C 4.713858 4.990018 3.432827 4.320444 1.524118 20 C 4.866941 5.411806 4.716989 3.404866 2.352643 21 O 5.740082 6.252137 5.861284 3.543702 3.560105 22 O 5.438179 5.458819 3.661834 5.101353 2.502866 23 O 5.507448 5.869677 4.679252 4.217553 2.401598 16 17 18 19 20 16 H 0.000000 17 C 2.184848 0.000000 18 H 2.474435 1.086781 0.000000 19 C 2.180774 2.312371 3.259204 0.000000 20 C 3.173641 1.474105 2.218294 2.262389 0.000000 21 O 4.361157 2.478691 2.939652 3.399583 1.227196 22 O 2.920292 3.506168 4.446637 1.227038 3.406324 23 O 3.125602 2.365533 3.262768 1.406571 1.429158 21 22 23 21 O 0.000000 22 O 4.453539 0.000000 23 O 2.277864 2.275265 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 -1.350065 0.191928 1.589165 2 6 0 -1.244535 -1.079446 0.981809 3 6 0 -1.472513 1.032348 -0.632359 4 6 0 -1.450118 1.316113 0.768942 5 1 0 -1.295924 0.301895 2.674696 6 1 0 -1.500303 2.328896 1.169920 7 6 0 -2.133814 -1.401424 -0.161258 8 1 0 -1.589103 -2.099086 -0.827041 9 1 0 -3.070215 -1.889491 0.171788 10 6 0 -2.487541 -0.089461 -0.881906 11 1 0 -2.640012 -0.278273 -1.957952 12 1 0 -3.432301 0.290147 -0.440599 13 1 0 -1.686750 1.880848 -1.293434 14 1 0 -0.982643 -1.876405 1.684663 15 6 0 0.435666 0.568816 -1.107001 16 1 0 0.482464 1.025968 -2.098880 17 6 0 0.604921 -0.829943 -0.952514 18 1 0 0.444684 -1.434717 -1.841145 19 6 0 1.473044 1.161697 -0.160812 20 6 0 1.793855 -1.077401 -0.116938 21 8 0 2.291559 -2.098495 0.347463 22 8 0 1.591405 2.299203 0.283814 23 8 0 2.399124 0.173149 0.218123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250720 0.7592553 0.6017944 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.9993710039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.174055743531E-01 A.U. after 16 cycles Convg = 0.7023D-08 -V/T = 1.0004 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 0.019729134 0.004246559 0.009978836 2 6 -0.029848593 -0.005798317 -0.024051188 3 6 -0.006895736 -0.005317976 -0.014544678 4 6 0.019441641 -0.004862199 0.006225045 5 1 -0.002673864 -0.004052609 0.006910175 6 1 -0.003710833 0.002673374 0.006549717 7 6 -0.010242319 0.024223184 0.023048061 8 1 0.011184729 0.001340290 -0.000188519 9 1 -0.001038340 -0.007514456 -0.006312624 10 6 0.007013654 -0.008273391 0.027124279 11 1 0.006409799 0.005950264 0.001222783 12 1 -0.001741522 0.002758932 -0.010700668 13 1 0.001838279 0.008328758 0.010467102 14 1 0.012125700 -0.003829638 0.010344345 15 6 -0.011878399 -0.014311909 -0.002403027 16 1 -0.001563298 0.008599136 -0.014107511 17 6 -0.007066215 0.010469240 0.009515754 18 1 0.006874996 -0.015968919 -0.014106532 19 6 -0.013615299 0.010092358 -0.007269968 20 6 0.001069815 -0.014034276 -0.009237341 21 8 -0.008592173 0.015373035 0.002873752 22 8 0.014432391 -0.008840596 0.006403760 23 8 -0.001253546 -0.001250842 -0.017741554 ------------------------------------------------------------------- Cartesian Forces: Max 0.029848593 RMS 0.011288849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029397524 RMS 0.006146706 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06468 -0.00918 0.00180 0.00331 0.00632 Eigenvalues --- 0.00781 0.00995 0.01284 0.01416 0.01769 Eigenvalues --- 0.01926 0.02216 0.02347 0.02743 0.02796 Eigenvalues --- 0.02806 0.03116 0.03296 0.03445 0.03665 Eigenvalues --- 0.03734 0.03864 0.03990 0.04289 0.04586 Eigenvalues --- 0.04725 0.05788 0.06447 0.06636 0.07231 Eigenvalues --- 0.08206 0.09440 0.09788 0.09967 0.10504 Eigenvalues --- 0.11536 0.13121 0.15111 0.15933 0.19349 Eigenvalues --- 0.20805 0.21335 0.24469 0.28151 0.29714 Eigenvalues --- 0.31391 0.32917 0.35274 0.38940 0.39864 Eigenvalues --- 0.39978 0.40038 0.40268 0.40548 0.40620 Eigenvalues --- 0.41414 0.42625 0.44094 0.47392 0.50583 Eigenvalues --- 0.66595 0.94653 0.95547 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 0.64962 0.62167 -0.11746 -0.10959 0.10216 D4 R7 D74 D13 D1 1 0.09144 -0.08649 -0.08031 -0.07740 0.07632 RFO step: Lambda0=4.903403519D-03 Lambda=-4.33269084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.04576478 RMS(Int)= 0.00102593 Iteration 2 RMS(Cart)= 0.00116807 RMS(Int)= 0.00059531 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00059531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67008 -0.01732 0.00000 -0.01928 -0.01884 2.65124 R2 2.63654 0.00287 0.00000 0.01220 0.01273 2.64927 R3 2.06439 0.00487 0.00000 0.00615 0.00615 2.07054 R4 2.80361 0.00142 0.00000 -0.00235 -0.00133 2.80228 R5 2.06814 0.00651 0.00000 0.00526 0.00526 2.07340 R6 5.07923 -0.02328 0.00000 0.19678 0.19662 5.27585 R7 2.70215 -0.00834 0.00000 -0.01364 -0.01361 2.68855 R8 2.89752 -0.00945 0.00000 -0.01622 -0.01720 2.88032 R9 2.07256 0.00651 0.00000 0.01009 0.01009 2.08266 R10 3.81766 -0.02940 0.00000 -0.15637 -0.15673 3.66093 R11 2.06061 0.00446 0.00000 0.00700 0.00700 2.06761 R12 2.09300 0.00973 0.00000 0.01085 0.01085 2.10385 R13 2.09238 0.00901 0.00000 0.01250 0.01250 2.10488 R14 2.90656 -0.00374 0.00000 -0.00934 -0.00916 2.89740 R15 2.08451 0.00846 0.00000 0.00997 0.00997 2.09448 R16 2.09702 0.00994 0.00000 0.01233 0.01233 2.10935 R17 2.06578 0.00627 0.00000 0.00997 0.00997 2.07575 R18 2.67851 0.00191 0.00000 -0.00458 -0.00467 2.67384 R19 2.88016 -0.00655 0.00000 -0.00317 -0.00347 2.87669 R20 2.05372 0.00572 0.00000 0.00144 0.00144 2.05515 R21 2.78565 -0.00710 0.00000 -0.01611 -0.01565 2.77001 R22 2.31877 -0.01566 0.00000 -0.00374 -0.00374 2.31502 R23 2.65803 -0.01090 0.00000 -0.01175 -0.01221 2.64583 R24 2.31906 -0.01535 0.00000 -0.00402 -0.00402 2.31504 R25 2.70072 -0.00796 0.00000 0.00293 0.00295 2.70367 A1 2.06880 -0.00016 0.00000 0.00292 0.00300 2.07180 A2 2.11065 -0.00183 0.00000 -0.00038 -0.00048 2.11017 A3 2.10206 0.00191 0.00000 -0.00342 -0.00352 2.09854 A4 2.07339 0.00414 0.00000 0.02190 0.01810 2.09149 A5 1.97911 0.00244 0.00000 0.03345 0.03252 2.01163 A6 1.85169 -0.00348 0.00000 -0.04626 -0.04547 1.80621 A7 2.07169 0.00186 0.00000 0.00809 0.00604 2.07772 A8 1.44861 -0.00919 0.00000 -0.07370 -0.07269 1.37591 A9 1.94456 -0.00159 0.00000 0.00858 0.00823 1.95279 A10 1.89131 0.00679 0.00000 0.02530 0.02400 1.91531 A11 2.02664 0.00393 0.00000 0.00266 0.00251 2.02915 A12 1.83484 -0.00778 0.00000 0.00188 0.00295 1.83779 A13 1.91624 0.00324 0.00000 0.01206 0.01209 1.92833 A14 2.00332 -0.00383 0.00000 -0.01813 -0.01820 1.98512 A15 1.79302 -0.00358 0.00000 -0.02827 -0.02866 1.76436 A16 2.00132 0.00345 0.00000 0.02110 0.02080 2.02212 A17 2.13589 -0.00074 0.00000 -0.01147 -0.01137 2.12452 A18 2.14595 -0.00271 0.00000 -0.00973 -0.00964 2.13631 A19 1.88079 0.00215 0.00000 0.01183 0.01128 1.89207 A20 1.95071 -0.00355 0.00000 -0.02180 -0.02178 1.92893 A21 1.88991 0.00329 0.00000 0.02043 0.02121 1.91111 A22 1.89555 -0.00029 0.00000 -0.00637 -0.00621 1.88935 A23 1.94847 -0.00207 0.00000 -0.00563 -0.00564 1.94282 A24 1.89909 0.00038 0.00000 0.00117 0.00058 1.89967 A25 1.97749 -0.00079 0.00000 0.00402 0.00329 1.98078 A26 1.95573 -0.00099 0.00000 -0.00658 -0.00616 1.94957 A27 1.82203 0.00106 0.00000 0.00495 0.00493 1.82695 A28 1.92073 0.00328 0.00000 0.00751 0.00789 1.92863 A29 1.87681 -0.00175 0.00000 -0.00450 -0.00448 1.87233 A30 1.90584 -0.00107 0.00000 -0.00612 -0.00621 1.89964 A31 1.72912 -0.00607 0.00000 -0.02177 -0.02148 1.70764 A32 1.88979 0.00058 0.00000 0.03566 0.03548 1.92527 A33 1.99082 -0.00178 0.00000 -0.03455 -0.03501 1.95581 A34 2.10189 0.00215 0.00000 -0.00373 -0.00381 2.09808 A35 1.95140 0.00317 0.00000 0.01423 0.01355 1.96495 A36 1.80795 0.00146 0.00000 0.00634 0.00720 1.81515 A37 1.65879 0.00041 0.00000 -0.03527 -0.03569 1.62310 A38 2.02121 -0.00374 0.00000 -0.01207 -0.01147 2.00974 A39 1.70264 -0.00634 0.00000 -0.04343 -0.04308 1.65956 A40 2.02911 0.00414 0.00000 0.03445 0.03362 2.06272 A41 1.90049 -0.00167 0.00000 0.00310 0.00165 1.90214 A42 2.08173 0.00442 0.00000 0.02669 0.02508 2.10680 A43 2.28000 0.01183 0.00000 0.01758 0.01778 2.29777 A44 1.91983 -0.00411 0.00000 -0.00587 -0.00630 1.91353 A45 2.08334 -0.00773 0.00000 -0.01177 -0.01157 2.07177 A46 2.32031 0.01130 0.00000 0.02699 0.02665 2.34697 A47 1.90454 -0.00291 0.00000 -0.00528 -0.00460 1.89995 A48 2.05736 -0.00842 0.00000 -0.02180 -0.02215 2.03521 A49 1.84728 0.00765 0.00000 0.00995 0.00967 1.85695 D1 -0.77290 0.01147 0.00000 0.08012 0.08043 -0.69247 D2 2.95162 -0.00297 0.00000 -0.02672 -0.02772 2.92390 D3 0.81173 -0.00006 0.00000 -0.02590 -0.02554 0.78618 D4 2.43055 0.01284 0.00000 0.09656 0.09699 2.52753 D5 -0.12811 -0.00161 0.00000 -0.01028 -0.01116 -0.13928 D6 -2.26801 0.00130 0.00000 -0.00945 -0.00898 -2.27699 D7 0.03042 0.00131 0.00000 -0.00557 -0.00537 0.02504 D8 -3.10448 0.00230 0.00000 0.01030 0.01029 -3.09419 D9 3.11047 -0.00018 0.00000 -0.02182 -0.02171 3.08876 D10 -0.02443 0.00081 0.00000 -0.00595 -0.00604 -0.03047 D11 2.59963 -0.00843 0.00000 -0.06058 -0.06077 2.53886 D12 -1.60219 -0.00951 0.00000 -0.07374 -0.07410 -1.67629 D13 0.48941 -0.00906 0.00000 -0.07232 -0.07319 0.41622 D14 -1.15576 0.00703 0.00000 0.06067 0.06044 -1.09533 D15 0.92561 0.00595 0.00000 0.04751 0.04710 0.97271 D16 3.01721 0.00640 0.00000 0.04893 0.04801 3.06522 D17 0.77490 0.00041 0.00000 0.03137 0.03158 0.80649 D18 2.85628 -0.00068 0.00000 0.01821 0.01825 2.87452 D19 -1.33531 -0.00023 0.00000 0.01963 0.01916 -1.31615 D20 -0.41875 -0.00169 0.00000 -0.00246 -0.00381 -0.42256 D21 -2.55526 -0.00531 0.00000 -0.01612 -0.01698 -2.57224 D22 1.49849 -0.00422 0.00000 -0.01154 -0.01214 1.48635 D23 1.64097 0.00017 0.00000 0.00040 0.00122 1.64220 D24 -0.49553 -0.00345 0.00000 -0.01326 -0.01195 -0.50748 D25 -2.72497 -0.00236 0.00000 -0.00869 -0.00711 -2.73208 D26 -2.58039 -0.00142 0.00000 -0.01823 -0.01855 -2.59894 D27 1.56629 -0.00504 0.00000 -0.03189 -0.03172 1.53457 D28 -0.66315 -0.00395 0.00000 -0.02731 -0.02688 -0.69003 D29 0.83660 -0.00779 0.00000 -0.04502 -0.04524 0.79136 D30 -2.31173 -0.00877 0.00000 -0.06100 -0.06102 -2.37276 D31 3.00191 0.00495 0.00000 -0.00634 -0.00665 2.99526 D32 -0.14642 0.00397 0.00000 -0.02232 -0.02244 -0.16886 D33 -1.31329 -0.00247 0.00000 -0.03830 -0.03844 -1.35173 D34 1.82157 -0.00345 0.00000 -0.05427 -0.05423 1.76734 D35 -1.07052 0.01060 0.00000 0.04751 0.04785 -1.02266 D36 3.02651 0.00761 0.00000 0.03949 0.03958 3.06608 D37 0.96613 0.00875 0.00000 0.04717 0.04716 1.01330 D38 2.98275 -0.00150 0.00000 0.01767 0.01783 3.00058 D39 0.79659 -0.00449 0.00000 0.00965 0.00956 0.80614 D40 -1.26379 -0.00335 0.00000 0.01733 0.01714 -1.24665 D41 0.97393 0.00315 0.00000 0.05626 0.05672 1.03065 D42 -1.21223 0.00017 0.00000 0.04824 0.04844 -1.16378 D43 3.01058 0.00131 0.00000 0.05591 0.05603 3.06661 D44 -2.50119 -0.00088 0.00000 0.02179 0.02114 -2.48005 D45 1.57659 -0.00039 0.00000 0.02180 0.02150 1.59809 D46 -0.42597 -0.00155 0.00000 0.01069 0.01063 -0.41534 D47 1.70566 -0.00186 0.00000 -0.00056 -0.00015 1.70551 D48 -0.49975 -0.00137 0.00000 -0.00055 0.00021 -0.49954 D49 -2.50232 -0.00253 0.00000 -0.01166 -0.01066 -2.51297 D50 -0.37343 -0.00150 0.00000 0.01262 0.01227 -0.36115 D51 -2.57884 -0.00100 0.00000 0.01263 0.01264 -2.56620 D52 1.70179 -0.00217 0.00000 0.00152 0.00177 1.70355 D53 0.39453 0.00020 0.00000 0.01756 0.01711 0.41164 D54 2.59937 0.00090 0.00000 0.01792 0.01780 2.61718 D55 -1.60964 0.00042 0.00000 0.01211 0.01209 -1.59755 D56 -1.67317 -0.00329 0.00000 -0.00651 -0.00699 -1.68016 D57 0.53167 -0.00259 0.00000 -0.00615 -0.00629 0.52538 D58 2.60584 -0.00306 0.00000 -0.01195 -0.01201 2.59383 D59 2.51819 -0.00189 0.00000 0.00413 0.00379 2.52198 D60 -1.56015 -0.00119 0.00000 0.00449 0.00449 -1.55566 D61 0.51402 -0.00167 0.00000 -0.00131 -0.00123 0.51280 D62 -0.51052 -0.00456 0.00000 -0.01075 -0.01018 -0.52070 D63 1.61987 -0.00704 0.00000 -0.03335 -0.03358 1.58630 D64 -2.25181 0.00231 0.00000 0.04793 0.04819 -2.20362 D65 -2.47821 0.00163 0.00000 -0.00767 -0.00722 -2.48543 D66 -0.34782 -0.00085 0.00000 -0.03027 -0.03062 -0.37844 D67 2.06368 0.00850 0.00000 0.05101 0.05115 2.11483 D68 1.60905 -0.00556 0.00000 -0.03012 -0.02956 1.57949 D69 -2.54374 -0.00804 0.00000 -0.05273 -0.05296 -2.59670 D70 -0.13224 0.00131 0.00000 0.02855 0.02881 -0.10343 D71 -0.82087 0.00031 0.00000 0.00642 0.00633 -0.81454 D72 2.31369 -0.00150 0.00000 -0.00359 -0.00381 2.30988 D73 1.12320 -0.00635 0.00000 -0.03266 -0.03280 1.09040 D74 -2.02543 -0.00816 0.00000 -0.04266 -0.04294 -2.06837 D75 -2.87112 -0.00041 0.00000 -0.02314 -0.02289 -2.89401 D76 0.26343 -0.00222 0.00000 -0.03314 -0.03303 0.23040 D77 1.34837 0.00047 0.00000 0.03300 0.03300 1.38137 D78 -1.74339 0.00167 0.00000 0.03627 0.03624 -1.70715 D79 3.05869 -0.00171 0.00000 -0.02008 -0.02029 3.03840 D80 -0.03307 -0.00051 0.00000 -0.01681 -0.01705 -0.05012 D81 -0.83844 0.00771 0.00000 0.06738 0.06769 -0.77075 D82 2.35299 0.00892 0.00000 0.07064 0.07093 2.42392 D83 -0.28501 0.00086 0.00000 0.02266 0.02261 -0.26240 D84 2.85046 -0.00063 0.00000 0.01408 0.01410 2.86456 D85 0.19824 0.00024 0.00000 -0.00307 -0.00289 0.19536 D86 -2.90209 0.00062 0.00000 -0.00189 -0.00179 -2.90388 Item Value Threshold Converged? Maximum Force 0.029398 0.000450 NO RMS Force 0.006147 0.000300 NO Maximum Displacement 0.213579 0.001800 NO RMS Displacement 0.046074 0.001200 NO Predicted change in Energy=-1.541580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655398 1.150279 -0.457476 2 6 0 0.657421 0.655715 -0.473306 3 6 0 0.328219 3.332464 -0.457769 4 6 0 -0.851854 2.538155 -0.432650 5 1 0 -1.512078 0.470461 -0.390625 6 1 0 -1.852636 2.976659 -0.375425 7 6 0 1.692266 1.336075 -1.288907 8 1 0 2.665441 1.264630 -0.752916 9 1 0 1.801212 0.835621 -2.278021 10 6 0 1.286596 2.797248 -1.515236 11 1 0 2.185034 3.438381 -1.616221 12 1 0 0.706766 2.836498 -2.468236 13 1 0 0.182954 4.417765 -0.582801 14 1 0 0.755034 -0.419516 -0.277885 15 6 0 1.034128 3.256192 1.344711 16 1 0 1.381962 4.295827 1.413532 17 6 0 1.954010 2.188077 1.467108 18 1 0 3.004498 2.389823 1.270845 19 6 0 -0.045114 2.931870 2.368130 20 6 0 1.552287 1.339394 2.592718 21 8 0 1.946477 0.271726 3.046027 22 8 0 -1.173147 3.380749 2.531881 23 8 0 0.406359 1.919292 3.223217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402975 0.000000 3 C 2.393623 2.696961 0.000000 4 C 1.401931 2.413119 1.422719 0.000000 5 H 1.095684 2.178963 3.403272 2.170950 0.000000 6 H 2.185354 3.420051 2.211223 1.094132 2.529276 7 C 2.497464 1.482903 2.556753 2.941211 3.438608 8 H 3.335916 2.116862 3.134590 3.754437 4.267743 9 H 3.073813 2.144206 3.423047 3.652776 3.830601 10 C 2.757300 2.463258 1.524198 2.410827 3.809365 11 H 3.827030 3.373883 2.191117 3.381410 4.896864 12 H 2.956684 2.956010 2.105055 2.581068 3.851995 13 H 3.375649 3.793432 1.102095 2.150885 4.300148 14 H 2.117978 1.097196 3.780461 3.369549 2.438148 15 C 3.246113 3.195243 1.937281 2.689148 4.153897 16 H 4.188792 4.163596 2.353765 3.389356 5.124830 17 C 3.404418 2.791861 2.767304 3.406539 4.291287 18 H 4.233013 3.399701 3.322521 4.218453 5.181109 19 C 3.395668 3.707856 2.878464 2.941124 3.977593 20 C 3.770056 3.266299 3.843974 4.045958 4.364140 21 O 4.451533 3.767601 4.925795 5.006851 4.879721 22 O 3.765543 4.450611 3.345809 3.098651 4.138320 23 O 3.907200 3.914581 3.943706 3.915540 4.340434 6 7 8 9 10 6 H 0.000000 7 C 4.011521 0.000000 8 H 4.846294 1.113310 0.000000 9 H 4.642685 1.113853 1.804684 0.000000 10 C 3.344568 1.533238 2.198013 2.166714 0.000000 11 H 4.249182 2.183951 2.387735 2.712868 1.108351 12 H 3.309085 2.147859 3.041299 2.288559 1.116222 13 H 2.502682 3.503344 4.016707 4.280687 2.171068 14 H 4.282927 2.232190 2.590687 2.582712 3.487286 15 C 3.372004 3.325047 3.320774 4.423999 2.907519 16 H 3.924691 4.019900 3.940681 5.077042 3.291279 17 C 4.302016 2.896556 2.507468 3.984780 3.116233 18 H 5.162008 3.063440 2.340220 4.056832 3.298398 19 C 3.285762 4.351892 4.457322 5.421245 4.107567 20 C 4.804582 3.884150 3.526751 4.903045 4.367060 21 O 5.784138 4.470919 3.991834 5.355797 5.255361 22 O 3.012876 5.195162 5.477464 6.201584 4.771788 23 O 4.378505 4.727892 4.619705 5.777852 4.898833 11 12 13 14 15 11 H 0.000000 12 H 1.809273 0.000000 13 H 2.456720 2.515879 0.000000 14 H 4.326594 3.924487 4.880526 0.000000 15 C 3.181964 3.849918 2.406044 4.027598 0.000000 16 H 3.249545 4.201625 2.331917 5.048603 1.098437 17 C 3.335199 4.178875 3.508601 3.358882 1.414933 18 H 3.179017 4.411328 3.938231 3.918040 2.153697 19 C 4.594036 4.895391 3.311781 4.344355 1.522280 20 C 4.745660 5.345042 4.629834 3.459731 2.345235 21 O 5.641026 6.206612 5.785158 3.598019 3.554420 22 O 5.337364 5.369492 3.551852 5.104379 2.509372 23 O 5.375080 5.772707 4.558295 4.224845 2.389599 16 17 18 19 20 16 H 0.000000 17 C 2.184655 0.000000 18 H 2.507156 1.087541 0.000000 19 C 2.192757 2.315505 3.286028 0.000000 20 C 3.187473 1.465825 2.227031 2.266739 0.000000 21 O 4.379167 2.483031 2.959225 3.391511 1.225068 22 O 2.935414 3.512167 4.474915 1.225057 3.405704 23 O 3.142400 2.356139 3.283821 1.400113 1.430721 21 22 23 21 O 0.000000 22 O 4.434233 0.000000 23 O 2.262263 2.260230 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 -1.320749 0.214421 1.605728 2 6 0 -1.281530 -1.073225 1.050059 3 6 0 -1.413085 1.018933 -0.646752 4 6 0 -1.372790 1.318598 0.743466 5 1 0 -1.237573 0.363012 2.688098 6 1 0 -1.360812 2.345153 1.121840 7 6 0 -2.108316 -1.388700 -0.139858 8 1 0 -1.547810 -2.110085 -0.776173 9 1 0 -3.067285 -1.865478 0.166296 10 6 0 -2.419587 -0.096399 -0.903983 11 1 0 -2.533894 -0.303608 -1.986775 12 1 0 -3.385998 0.298003 -0.508448 13 1 0 -1.597807 1.868825 -1.323639 14 1 0 -1.028119 -1.878191 1.751238 15 6 0 0.406175 0.552597 -1.122021 16 1 0 0.428348 1.026348 -2.112795 17 6 0 0.604601 -0.842618 -0.995378 18 1 0 0.421490 -1.468588 -1.865653 19 6 0 1.420869 1.157541 -0.161930 20 6 0 1.763767 -1.082898 -0.130948 21 8 0 2.280854 -2.082442 0.353122 22 8 0 1.535828 2.288368 0.294994 23 8 0 2.337484 0.175964 0.233847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181855 0.7809555 0.6206835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1237392400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.234367482489E-02 A.U. after 16 cycles Convg = 0.5459D-08 -V/T = 1.0000 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 0.018412734 0.003168316 0.008570684 2 6 -0.027497450 -0.002890395 -0.022292052 3 6 -0.002406592 -0.001136074 -0.007571934 4 6 0.011336553 -0.008164345 0.002864866 5 1 -0.001256654 -0.002265852 0.006011062 6 1 -0.002068465 0.001476993 0.006262703 7 6 -0.006520657 0.016948640 0.019235979 8 1 0.007293862 0.000595654 -0.000980825 9 1 -0.000542826 -0.004985324 -0.003866761 10 6 0.005278901 -0.006749248 0.018148264 11 1 0.004330693 0.003168219 0.001673636 12 1 0.000227557 0.003087191 -0.007314375 13 1 0.000713775 0.005528061 0.006800054 14 1 0.009777745 -0.001769035 0.007279302 15 6 -0.011578135 -0.006366719 -0.006176507 16 1 -0.001053426 0.005738739 -0.010292446 17 6 -0.002351763 0.010171252 0.010911771 18 1 0.004216728 -0.014310250 -0.011626152 19 6 -0.008489395 0.006077005 -0.005251802 20 6 -0.000254475 -0.010257216 -0.007552977 21 8 -0.004793745 0.009936079 0.002595019 22 8 0.009189402 -0.004323885 0.005099129 23 8 -0.001964366 -0.002677805 -0.012526640 ------------------------------------------------------------------- Cartesian Forces: Max 0.027497450 RMS 0.008701225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023690494 RMS 0.004557139 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06187 -0.00743 0.00185 0.00330 0.00637 Eigenvalues --- 0.00772 0.00996 0.01284 0.01390 0.01778 Eigenvalues --- 0.01907 0.02210 0.02361 0.02724 0.02740 Eigenvalues --- 0.02795 0.03110 0.03276 0.03417 0.03643 Eigenvalues --- 0.03780 0.03877 0.03979 0.04320 0.04543 Eigenvalues --- 0.04693 0.05764 0.06441 0.06615 0.07228 Eigenvalues --- 0.08102 0.09294 0.09770 0.09968 0.10481 Eigenvalues --- 0.11509 0.13024 0.15131 0.15914 0.19303 Eigenvalues --- 0.20792 0.21356 0.24416 0.28123 0.29653 Eigenvalues --- 0.31377 0.32919 0.35217 0.38924 0.39864 Eigenvalues --- 0.39973 0.40037 0.40265 0.40547 0.40620 Eigenvalues --- 0.41418 0.42625 0.44090 0.47326 0.50567 Eigenvalues --- 0.66417 0.94652 0.95544 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.69572 -0.57612 0.13381 0.10907 -0.09669 R7 D4 D74 D65 D25 1 0.08437 -0.07877 0.07630 -0.07334 -0.07134 RFO step: Lambda0=3.713235145D-03 Lambda=-3.12275096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04254599 RMS(Int)= 0.00164253 Iteration 2 RMS(Cart)= 0.00236493 RMS(Int)= 0.00065900 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00065900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 -0.01611 0.00000 -0.05523 -0.05489 2.59635 R2 2.64927 -0.00007 0.00000 0.01175 0.01245 2.66172 R3 2.07054 0.00276 0.00000 0.00587 0.00587 2.07641 R4 2.80228 0.00110 0.00000 0.00036 0.00142 2.80370 R5 2.07340 0.00390 0.00000 0.00506 0.00506 2.07846 R6 5.27585 -0.01656 0.00000 0.21626 0.21564 5.49149 R7 2.68855 -0.00328 0.00000 -0.00373 -0.00342 2.68513 R8 2.88032 -0.00587 0.00000 -0.00824 -0.00929 2.87103 R9 2.08266 0.00458 0.00000 0.00946 0.00946 2.09212 R10 3.66093 -0.02369 0.00000 -0.13702 -0.13700 3.52393 R11 2.06761 0.00281 0.00000 0.00530 0.00530 2.07291 R12 2.10385 0.00587 0.00000 0.00736 0.00736 2.11121 R13 2.10488 0.00562 0.00000 0.00967 0.00967 2.11455 R14 2.89740 -0.00285 0.00000 -0.00721 -0.00696 2.89044 R15 2.09448 0.00519 0.00000 0.00701 0.00701 2.10149 R16 2.10935 0.00624 0.00000 0.00865 0.00865 2.11800 R17 2.07575 0.00445 0.00000 0.00981 0.00981 2.08555 R18 2.67384 0.00341 0.00000 -0.00124 -0.00130 2.67254 R19 2.87669 -0.00403 0.00000 0.00195 0.00168 2.87838 R20 2.05515 0.00352 0.00000 -0.00051 -0.00051 2.05465 R21 2.77001 -0.00422 0.00000 -0.01380 -0.01337 2.75664 R22 2.31502 -0.00936 0.00000 -0.00133 -0.00133 2.31369 R23 2.64583 -0.00641 0.00000 -0.00847 -0.00891 2.63692 R24 2.31504 -0.00924 0.00000 -0.00170 -0.00170 2.31335 R25 2.70367 -0.00467 0.00000 0.00404 0.00401 2.70768 A1 2.07180 0.00129 0.00000 0.00951 0.00937 2.08117 A2 2.11017 -0.00185 0.00000 0.00231 0.00237 2.11254 A3 2.09854 0.00048 0.00000 -0.01250 -0.01248 2.08606 A4 2.09149 0.00318 0.00000 0.02589 0.02192 2.11341 A5 2.01163 0.00173 0.00000 0.03272 0.03189 2.04352 A6 1.80621 -0.00269 0.00000 -0.04743 -0.04639 1.75983 A7 2.07772 0.00032 0.00000 -0.00700 -0.00899 2.06873 A8 1.37591 -0.00674 0.00000 -0.07163 -0.07030 1.30561 A9 1.95279 -0.00134 0.00000 0.00807 0.00720 1.95999 A10 1.91531 0.00427 0.00000 0.01833 0.01678 1.93209 A11 2.02915 0.00313 0.00000 -0.00050 -0.00042 2.02872 A12 1.83779 -0.00581 0.00000 0.00206 0.00334 1.84113 A13 1.92833 0.00231 0.00000 0.00805 0.00850 1.93682 A14 1.98512 -0.00236 0.00000 -0.01522 -0.01512 1.97000 A15 1.76436 -0.00274 0.00000 -0.01726 -0.01786 1.74650 A16 2.02212 0.00189 0.00000 0.01872 0.01853 2.04065 A17 2.12452 -0.00037 0.00000 -0.01002 -0.01000 2.11452 A18 2.13631 -0.00154 0.00000 -0.00913 -0.00914 2.12717 A19 1.89207 0.00156 0.00000 0.00967 0.00896 1.90103 A20 1.92893 -0.00258 0.00000 -0.01925 -0.01910 1.90983 A21 1.91111 0.00245 0.00000 0.01827 0.01902 1.93013 A22 1.88935 -0.00044 0.00000 -0.00725 -0.00710 1.88225 A23 1.94282 -0.00121 0.00000 -0.00190 -0.00176 1.94107 A24 1.89967 0.00012 0.00000 -0.00021 -0.00092 1.89875 A25 1.98078 -0.00114 0.00000 0.00192 0.00117 1.98195 A26 1.94957 -0.00047 0.00000 -0.00609 -0.00554 1.94403 A27 1.82695 0.00114 0.00000 0.00557 0.00544 1.83239 A28 1.92863 0.00261 0.00000 0.00657 0.00692 1.93554 A29 1.87233 -0.00130 0.00000 -0.00292 -0.00286 1.86946 A30 1.89964 -0.00102 0.00000 -0.00550 -0.00559 1.89405 A31 1.70764 -0.00405 0.00000 -0.00477 -0.00437 1.70328 A32 1.92527 0.00012 0.00000 0.02660 0.02640 1.95167 A33 1.95581 -0.00096 0.00000 -0.02448 -0.02481 1.93099 A34 2.09808 0.00161 0.00000 -0.01069 -0.01089 2.08719 A35 1.96495 0.00219 0.00000 0.00960 0.00934 1.97429 A36 1.81515 0.00071 0.00000 0.00171 0.00236 1.81751 A37 1.62310 -0.00010 0.00000 -0.03321 -0.03384 1.58927 A38 2.00974 -0.00304 0.00000 -0.01815 -0.01751 1.99223 A39 1.65956 -0.00497 0.00000 -0.04139 -0.04084 1.61873 A40 2.06272 0.00343 0.00000 0.03394 0.03303 2.09575 A41 1.90214 -0.00115 0.00000 0.00532 0.00395 1.90609 A42 2.10680 0.00292 0.00000 0.02063 0.01861 2.12541 A43 2.29777 0.00753 0.00000 0.00869 0.00888 2.30665 A44 1.91353 -0.00251 0.00000 -0.00182 -0.00222 1.91131 A45 2.07177 -0.00504 0.00000 -0.00699 -0.00680 2.06497 A46 2.34697 0.00750 0.00000 0.01993 0.01962 2.36659 A47 1.89995 -0.00193 0.00000 -0.00387 -0.00324 1.89671 A48 2.03521 -0.00559 0.00000 -0.01603 -0.01635 2.01885 A49 1.85695 0.00532 0.00000 0.00737 0.00704 1.86398 D1 -0.69247 0.00912 0.00000 0.08925 0.08969 -0.60278 D2 2.92390 -0.00224 0.00000 -0.02037 -0.02195 2.90195 D3 0.78618 0.00035 0.00000 -0.01582 -0.01569 0.77049 D4 2.52753 0.01013 0.00000 0.09974 0.10040 2.62794 D5 -0.13928 -0.00122 0.00000 -0.00988 -0.01124 -0.15052 D6 -2.27699 0.00136 0.00000 -0.00533 -0.00498 -2.28197 D7 0.02504 0.00048 0.00000 -0.01428 -0.01421 0.01083 D8 -3.09419 0.00164 0.00000 0.00697 0.00683 -3.08736 D9 3.08876 -0.00064 0.00000 -0.02402 -0.02409 3.06467 D10 -0.03047 0.00052 0.00000 -0.00277 -0.00305 -0.03352 D11 2.53886 -0.00656 0.00000 -0.06428 -0.06460 2.47426 D12 -1.67629 -0.00764 0.00000 -0.07844 -0.07891 -1.75520 D13 0.41622 -0.00754 0.00000 -0.07909 -0.08011 0.33611 D14 -1.09533 0.00565 0.00000 0.06056 0.05976 -1.03557 D15 0.97271 0.00456 0.00000 0.04640 0.04546 1.01817 D16 3.06522 0.00466 0.00000 0.04575 0.04425 3.10947 D17 0.80649 0.00060 0.00000 0.03270 0.03332 0.83981 D18 2.87452 -0.00049 0.00000 0.01855 0.01901 2.89354 D19 -1.31615 -0.00039 0.00000 0.01790 0.01781 -1.29835 D20 -0.42256 -0.00197 0.00000 -0.00950 -0.01069 -0.43325 D21 -2.57224 -0.00478 0.00000 -0.02257 -0.02331 -2.59554 D22 1.48635 -0.00357 0.00000 -0.01148 -0.01211 1.47424 D23 1.64220 0.00046 0.00000 0.00984 0.01069 1.65288 D24 -0.50748 -0.00235 0.00000 -0.00323 -0.00193 -0.50941 D25 -2.73208 -0.00115 0.00000 0.00786 0.00926 -2.72281 D26 -2.59894 -0.00154 0.00000 -0.02293 -0.02322 -2.62216 D27 1.53457 -0.00435 0.00000 -0.03600 -0.03584 1.49873 D28 -0.69003 -0.00315 0.00000 -0.02492 -0.02464 -0.71467 D29 0.79136 -0.00616 0.00000 -0.04550 -0.04574 0.74562 D30 -2.37276 -0.00731 0.00000 -0.06691 -0.06695 -2.43971 D31 2.99526 0.00328 0.00000 -0.01878 -0.01924 2.97602 D32 -0.16886 0.00213 0.00000 -0.04019 -0.04045 -0.20931 D33 -1.35173 -0.00221 0.00000 -0.03868 -0.03900 -1.39072 D34 1.76734 -0.00336 0.00000 -0.06009 -0.06021 1.70713 D35 -1.02266 0.00877 0.00000 0.05483 0.05496 -0.96770 D36 3.06608 0.00653 0.00000 0.04940 0.04922 3.11531 D37 1.01330 0.00732 0.00000 0.05574 0.05548 1.06878 D38 3.00058 -0.00047 0.00000 0.03498 0.03525 3.03583 D39 0.80614 -0.00271 0.00000 0.02955 0.02951 0.83565 D40 -1.24665 -0.00192 0.00000 0.03589 0.03577 -1.21087 D41 1.03065 0.00285 0.00000 0.06031 0.06088 1.09154 D42 -1.16378 0.00062 0.00000 0.05488 0.05514 -1.10864 D43 3.06661 0.00141 0.00000 0.06122 0.06140 3.12802 D44 -2.48005 -0.00141 0.00000 0.01247 0.01207 -2.46798 D45 1.59809 -0.00105 0.00000 0.01569 0.01536 1.61345 D46 -0.41534 -0.00143 0.00000 0.01171 0.01137 -0.40397 D47 1.70551 -0.00145 0.00000 -0.00280 -0.00211 1.70339 D48 -0.49954 -0.00109 0.00000 0.00042 0.00118 -0.49836 D49 -2.51297 -0.00147 0.00000 -0.00356 -0.00281 -2.51578 D50 -0.36115 -0.00144 0.00000 0.00513 0.00512 -0.35604 D51 -2.56620 -0.00108 0.00000 0.00836 0.00840 -2.55779 D52 1.70355 -0.00146 0.00000 0.00438 0.00442 1.70797 D53 0.41164 0.00019 0.00000 0.01896 0.01833 0.42996 D54 2.61718 0.00079 0.00000 0.01764 0.01745 2.63463 D55 -1.59755 0.00025 0.00000 0.01294 0.01285 -1.58470 D56 -1.68016 -0.00259 0.00000 -0.00382 -0.00446 -1.68463 D57 0.52538 -0.00199 0.00000 -0.00514 -0.00534 0.52003 D58 2.59383 -0.00254 0.00000 -0.00984 -0.00994 2.58389 D59 2.52198 -0.00139 0.00000 0.00642 0.00593 2.52791 D60 -1.55566 -0.00079 0.00000 0.00510 0.00505 -1.55061 D61 0.51280 -0.00134 0.00000 0.00040 0.00045 0.51325 D62 -0.52070 -0.00326 0.00000 -0.00802 -0.00735 -0.52806 D63 1.58630 -0.00566 0.00000 -0.03860 -0.03890 1.54739 D64 -2.20362 0.00216 0.00000 0.04712 0.04755 -2.15607 D65 -2.48543 0.00097 0.00000 -0.01571 -0.01511 -2.50054 D66 -0.37844 -0.00144 0.00000 -0.04628 -0.04666 -0.42509 D67 2.11483 0.00638 0.00000 0.03944 0.03980 2.15463 D68 1.57949 -0.00392 0.00000 -0.02248 -0.02194 1.55755 D69 -2.59670 -0.00632 0.00000 -0.05306 -0.05349 -2.65019 D70 -0.10343 0.00150 0.00000 0.03266 0.03297 -0.07046 D71 -0.81454 -0.00058 0.00000 -0.01034 -0.01042 -0.82496 D72 2.30988 -0.00216 0.00000 -0.01855 -0.01871 2.29116 D73 1.09040 -0.00484 0.00000 -0.02490 -0.02488 1.06552 D74 -2.06837 -0.00642 0.00000 -0.03312 -0.03317 -2.10154 D75 -2.89401 -0.00067 0.00000 -0.03061 -0.03052 -2.92453 D76 0.23040 -0.00224 0.00000 -0.03883 -0.03881 0.19159 D77 1.38137 0.00055 0.00000 0.03211 0.03240 1.41377 D78 -1.70715 0.00142 0.00000 0.03207 0.03235 -1.67480 D79 3.03840 -0.00145 0.00000 -0.01722 -0.01753 3.02087 D80 -0.05012 -0.00058 0.00000 -0.01725 -0.01758 -0.06770 D81 -0.77075 0.00677 0.00000 0.07666 0.07683 -0.69392 D82 2.42392 0.00764 0.00000 0.07662 0.07678 2.50069 D83 -0.26240 0.00114 0.00000 0.02806 0.02809 -0.23431 D84 2.86456 -0.00006 0.00000 0.02123 0.02127 2.88583 D85 0.19536 -0.00010 0.00000 -0.00677 -0.00660 0.18876 D86 -2.90388 0.00017 0.00000 -0.00797 -0.00779 -2.91168 Item Value Threshold Converged? Maximum Force 0.023690 0.000450 NO RMS Force 0.004557 0.000300 NO Maximum Displacement 0.198407 0.001800 NO RMS Displacement 0.042804 0.001200 NO Predicted change in Energy=-1.191111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661284 1.126992 -0.446706 2 6 0 0.610861 0.614265 -0.526974 3 6 0 0.336190 3.322402 -0.425894 4 6 0 -0.837887 2.523072 -0.385829 5 1 0 -1.533213 0.466019 -0.345740 6 1 0 -1.835487 2.964377 -0.270432 7 6 0 1.677890 1.325575 -1.273110 8 1 0 2.640717 1.221096 -0.716162 9 1 0 1.809552 0.850556 -2.277659 10 6 0 1.308326 2.796896 -1.468494 11 1 0 2.220331 3.430415 -1.528316 12 1 0 0.758017 2.872240 -2.441979 13 1 0 0.182325 4.412650 -0.541477 14 1 0 0.729253 -0.463156 -0.340234 15 6 0 1.031598 3.272896 1.303665 16 1 0 1.361765 4.324566 1.358194 17 6 0 1.979020 2.234583 1.459830 18 1 0 3.028097 2.416498 1.239592 19 6 0 -0.059487 2.935583 2.311535 20 6 0 1.563514 1.366544 2.556104 21 8 0 1.948957 0.302890 3.023722 22 8 0 -1.193534 3.368724 2.470805 23 8 0 0.384916 1.917699 3.156253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373930 0.000000 3 C 2.411475 2.723906 0.000000 4 C 1.408522 2.400487 1.420912 0.000000 5 H 1.098790 2.156820 3.414676 2.171762 0.000000 6 H 2.187649 3.401978 2.206474 1.096937 2.517704 7 C 2.488797 1.483655 2.550539 2.924107 3.451091 8 H 3.314313 2.127053 3.132185 3.728934 4.257821 9 H 3.087691 2.134852 3.421966 3.658587 3.879981 10 C 2.777048 2.477256 1.519283 2.419375 3.842904 11 H 3.844391 3.394670 2.185632 3.388399 4.926989 12 H 3.006895 2.964346 2.108360 2.626134 3.928594 13 H 3.393553 3.822510 1.107102 2.153036 4.307816 14 H 2.115065 1.099875 3.806873 3.372768 2.445843 15 C 3.245697 3.255239 1.864783 2.628992 4.144556 16 H 4.192238 4.228953 2.288909 3.335485 5.115922 17 C 3.439890 2.905974 2.727306 3.380037 4.327087 18 H 4.256520 3.494544 3.292548 4.195139 5.207993 19 C 3.352768 3.727602 2.792795 2.837577 3.915574 20 C 3.744861 3.313434 3.771475 3.969793 4.338359 21 O 4.419997 3.807217 4.859868 4.931607 4.848236 22 O 3.717596 4.453040 3.276136 3.000329 4.058818 23 O 3.834197 3.913586 3.848031 3.795797 4.248594 6 7 8 9 10 6 H 0.000000 7 C 4.004354 0.000000 8 H 4.824324 1.117203 0.000000 9 H 4.667280 1.118971 1.807320 0.000000 10 C 3.368525 1.529555 2.196454 2.166613 0.000000 11 H 4.271899 2.188544 2.391110 2.717706 1.112060 12 H 3.383839 2.145832 3.041263 2.284717 1.120799 13 H 2.498504 3.507426 4.032396 4.283773 2.176672 14 H 4.281442 2.229288 2.575213 2.578081 3.498033 15 C 3.285291 3.293861 3.298310 4.393042 2.826308 16 H 3.837310 4.002204 3.945908 5.048631 3.213533 17 C 4.251690 2.895849 2.489968 3.989120 3.056323 18 H 5.121991 3.053989 2.324656 4.038327 3.230487 19 C 3.133936 4.296543 4.404261 5.375997 4.022283 20 C 4.700594 3.831142 3.448079 4.867448 4.278834 21 O 5.679523 4.425170 3.912591 5.331417 5.177883 22 O 2.844290 5.141637 5.428678 6.156915 4.701528 23 O 4.215198 4.652059 4.535361 5.718023 4.797287 11 12 13 14 15 11 H 0.000000 12 H 1.812375 0.000000 13 H 2.468219 2.513204 0.000000 14 H 4.335291 3.942464 4.910510 0.000000 15 C 3.075388 3.776933 2.329131 4.092908 0.000000 16 H 3.141429 4.112794 2.237763 5.119277 1.103627 17 C 3.227579 4.137822 3.460827 3.475621 1.414246 18 H 3.056441 4.349130 3.905797 4.009107 2.173369 19 C 4.492981 4.823714 3.221781 4.382398 1.523171 20 C 4.623144 5.281741 4.558668 3.525985 2.342161 21 O 5.529567 6.155793 5.720294 3.659331 3.552616 22 O 5.258445 5.309472 3.472263 5.126632 2.514480 23 O 5.253784 5.691270 4.465314 4.244109 2.384710 16 17 18 19 20 16 H 0.000000 17 C 2.181596 0.000000 18 H 2.536031 1.087272 0.000000 19 C 2.204107 2.317825 3.309333 0.000000 20 C 3.197747 1.458751 2.231728 2.270645 0.000000 21 O 4.392340 2.485578 2.969007 3.387054 1.224170 22 O 2.946368 3.517590 4.499421 1.224353 3.408418 23 O 3.159155 2.349347 3.302847 1.395396 1.432845 21 22 23 21 O 0.000000 22 O 4.424964 0.000000 23 O 2.251977 2.250959 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 -1.301171 0.228186 1.616232 2 6 0 -1.339923 -1.049091 1.111507 3 6 0 -1.350494 1.018836 -0.661409 4 6 0 -1.298443 1.319918 0.726261 5 1 0 -1.188708 0.408199 2.694326 6 1 0 -1.217200 2.350621 1.092760 7 6 0 -2.095702 -1.361041 -0.126522 8 1 0 -1.519103 -2.108174 -0.724410 9 1 0 -3.078369 -1.822987 0.143787 10 6 0 -2.355184 -0.087862 -0.933506 11 1 0 -2.424789 -0.314180 -2.020066 12 1 0 -3.339916 0.324181 -0.591872 13 1 0 -1.511602 1.876544 -1.342626 14 1 0 -1.108820 -1.869487 1.806680 15 6 0 0.391012 0.549253 -1.134765 16 1 0 0.409445 1.036648 -2.124763 17 6 0 0.603832 -0.845612 -1.039096 18 1 0 0.394082 -1.488491 -1.890490 19 6 0 1.393109 1.146477 -0.155391 20 6 0 1.726469 -1.099530 -0.142902 21 8 0 2.242095 -2.092745 0.353330 22 8 0 1.516235 2.272067 0.310363 23 8 0 2.284664 0.156918 0.260585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096911 0.7988465 0.6372997 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8898353554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.894310905755E-02 A.U. after 15 cycles Convg = 0.9206D-08 -V/T = 0.9998 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 -0.002786212 0.009032001 0.008368184 2 6 -0.003967180 -0.009103541 -0.020301400 3 6 -0.000881459 -0.000791349 -0.002238802 4 6 0.006798407 -0.005553392 0.000531387 5 1 -0.000912145 -0.001157407 0.005175309 6 1 -0.000889620 0.000695129 0.005626884 7 6 -0.003409688 0.011305850 0.014717527 8 1 0.004454156 0.000308866 -0.001178128 9 1 -0.000176659 -0.003139614 -0.002078777 10 6 0.003231949 -0.005274273 0.011832713 11 1 0.002924053 0.001124861 0.001996542 12 1 0.001382664 0.003189070 -0.004716802 13 1 -0.000490934 0.003268268 0.003431662 14 1 0.007630283 -0.001084293 0.004358119 15 6 -0.010738721 -0.001891564 -0.008014636 16 1 -0.000833848 0.003592401 -0.007024190 17 6 0.000970510 0.009733863 0.011615348 18 1 0.002374635 -0.012226448 -0.009579822 19 6 -0.004972981 0.003489608 -0.003468674 20 6 -0.001024808 -0.007710374 -0.005981972 21 8 -0.002505976 0.006816746 0.002330079 22 8 0.006209372 -0.001731969 0.004058445 23 8 -0.002385799 -0.002892441 -0.009458996 ------------------------------------------------------------------- Cartesian Forces: Max 0.020301400 RMS 0.006166052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018105436 RMS 0.003218792 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05823 -0.01116 0.00195 0.00330 0.00585 Eigenvalues --- 0.00776 0.00996 0.01273 0.01344 0.01794 Eigenvalues --- 0.01891 0.02202 0.02339 0.02700 0.02729 Eigenvalues --- 0.02780 0.03067 0.03215 0.03410 0.03613 Eigenvalues --- 0.03757 0.03831 0.03961 0.04303 0.04481 Eigenvalues --- 0.04650 0.05646 0.06396 0.06575 0.07229 Eigenvalues --- 0.08031 0.09244 0.09785 0.09964 0.10453 Eigenvalues --- 0.11463 0.12924 0.15099 0.15875 0.19660 Eigenvalues --- 0.20846 0.21694 0.24796 0.28108 0.29610 Eigenvalues --- 0.31365 0.32905 0.35145 0.38898 0.39864 Eigenvalues --- 0.39972 0.40036 0.40261 0.40545 0.40615 Eigenvalues --- 0.41426 0.42625 0.44085 0.47250 0.50516 Eigenvalues --- 0.66182 0.94651 0.95540 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.76229 -0.49666 0.11042 0.10943 -0.09438 R7 D65 D74 D25 R2 1 0.08723 -0.08558 0.07588 -0.06945 -0.06250 RFO step: Lambda0=4.329821158D-03 Lambda=-2.29252900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04018279 RMS(Int)= 0.00367800 Iteration 2 RMS(Cart)= 0.00578070 RMS(Int)= 0.00066424 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00066421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59635 0.00525 0.00000 0.04718 0.04798 2.64433 R2 2.66172 -0.00134 0.00000 0.00821 0.00877 2.67049 R3 2.07641 0.00190 0.00000 0.00195 0.00195 2.07836 R4 2.80370 0.00048 0.00000 -0.00593 -0.00498 2.79872 R5 2.07846 0.00262 0.00000 0.00032 0.00032 2.07878 R6 5.49149 -0.01139 0.00000 0.24845 0.24816 5.73965 R7 2.68513 -0.00130 0.00000 -0.01269 -0.01295 2.67219 R8 2.87103 -0.00249 0.00000 -0.01581 -0.01650 2.85453 R9 2.09212 0.00293 0.00000 0.00949 0.00949 2.10161 R10 3.52393 -0.01811 0.00000 -0.05100 -0.05131 3.47262 R11 2.07291 0.00168 0.00000 0.00571 0.00571 2.07862 R12 2.11121 0.00322 0.00000 0.00614 0.00614 2.11735 R13 2.11455 0.00318 0.00000 0.00817 0.00817 2.12272 R14 2.89044 -0.00095 0.00000 -0.00730 -0.00692 2.88352 R15 2.10149 0.00293 0.00000 0.00629 0.00629 2.10778 R16 2.11800 0.00363 0.00000 0.00696 0.00696 2.12497 R17 2.08555 0.00283 0.00000 0.00764 0.00764 2.09319 R18 2.67254 0.00456 0.00000 -0.00593 -0.00632 2.66622 R19 2.87838 -0.00288 0.00000 -0.00289 -0.00319 2.87519 R20 2.05465 0.00219 0.00000 -0.00212 -0.00212 2.05252 R21 2.75664 -0.00251 0.00000 -0.01188 -0.01139 2.74525 R22 2.31369 -0.00584 0.00000 -0.00056 -0.00056 2.31314 R23 2.63692 -0.00396 0.00000 -0.00959 -0.01012 2.62680 R24 2.31335 -0.00582 0.00000 -0.00131 -0.00131 2.31204 R25 2.70768 -0.00254 0.00000 0.00294 0.00292 2.71061 A1 2.08117 -0.00069 0.00000 0.00152 0.00167 2.08284 A2 2.11254 0.00003 0.00000 -0.00323 -0.00336 2.10917 A3 2.08606 0.00060 0.00000 0.00014 -0.00005 2.08601 A4 2.11341 0.00096 0.00000 0.00470 0.00043 2.11384 A5 2.04352 0.00199 0.00000 0.02704 0.02629 2.06981 A6 1.75983 -0.00323 0.00000 -0.06160 -0.06061 1.69921 A7 2.06873 0.00007 0.00000 0.00485 0.00390 2.07263 A8 1.30561 -0.00473 0.00000 -0.06153 -0.06104 1.24457 A9 1.95999 -0.00049 0.00000 0.01977 0.01919 1.97918 A10 1.93209 0.00401 0.00000 0.02849 0.02725 1.95934 A11 2.02872 0.00081 0.00000 -0.00547 -0.00530 2.02343 A12 1.84113 -0.00324 0.00000 -0.00344 -0.00297 1.83816 A13 1.93682 0.00176 0.00000 0.00834 0.00848 1.94530 A14 1.97000 -0.00306 0.00000 -0.01882 -0.01835 1.95165 A15 1.74650 -0.00146 0.00000 -0.01627 -0.01676 1.72974 A16 2.04065 0.00193 0.00000 0.02281 0.02185 2.06250 A17 2.11452 -0.00055 0.00000 -0.01225 -0.01190 2.10262 A18 2.12717 -0.00142 0.00000 -0.01162 -0.01132 2.11585 A19 1.90103 0.00077 0.00000 0.00546 0.00514 1.90617 A20 1.90983 -0.00131 0.00000 -0.01585 -0.01589 1.89394 A21 1.93013 0.00151 0.00000 0.02433 0.02470 1.95483 A22 1.88225 -0.00048 0.00000 -0.00900 -0.00896 1.87329 A23 1.94107 -0.00054 0.00000 -0.00283 -0.00279 1.93827 A24 1.89875 -0.00004 0.00000 -0.00333 -0.00374 1.89500 A25 1.98195 0.00068 0.00000 0.01177 0.01118 1.99313 A26 1.94403 -0.00043 0.00000 -0.00805 -0.00783 1.93619 A27 1.83239 0.00024 0.00000 0.00513 0.00521 1.83760 A28 1.93554 0.00069 0.00000 -0.00113 -0.00063 1.93492 A29 1.86946 -0.00069 0.00000 -0.00158 -0.00183 1.86763 A30 1.89405 -0.00060 0.00000 -0.00639 -0.00646 1.88759 A31 1.70328 -0.00257 0.00000 -0.01135 -0.01088 1.69240 A32 1.95167 0.00063 0.00000 0.01420 0.01377 1.96544 A33 1.93099 -0.00089 0.00000 -0.01963 -0.01988 1.91111 A34 2.08719 0.00058 0.00000 -0.00417 -0.00426 2.08293 A35 1.97429 0.00164 0.00000 0.01412 0.01388 1.98817 A36 1.81751 0.00039 0.00000 0.00439 0.00485 1.82237 A37 1.58927 0.00043 0.00000 -0.01964 -0.02013 1.56913 A38 1.99223 -0.00316 0.00000 -0.04387 -0.04306 1.94918 A39 1.61873 -0.00355 0.00000 -0.04631 -0.04590 1.57283 A40 2.09575 0.00245 0.00000 0.04216 0.04081 2.13656 A41 1.90609 -0.00099 0.00000 0.00309 0.00159 1.90768 A42 2.12541 0.00210 0.00000 0.01847 0.01470 2.14012 A43 2.30665 0.00472 0.00000 0.00735 0.00762 2.31427 A44 1.91131 -0.00156 0.00000 -0.00022 -0.00079 1.91052 A45 2.06497 -0.00318 0.00000 -0.00735 -0.00709 2.05787 A46 2.36659 0.00495 0.00000 0.01733 0.01703 2.38361 A47 1.89671 -0.00144 0.00000 -0.00288 -0.00229 1.89442 A48 2.01885 -0.00351 0.00000 -0.01415 -0.01446 2.00439 A49 1.86398 0.00406 0.00000 0.00635 0.00575 1.86973 D1 -0.60278 0.00754 0.00000 0.09873 0.09875 -0.50403 D2 2.90195 -0.00166 0.00000 -0.01353 -0.01417 2.88778 D3 0.77049 0.00021 0.00000 -0.00843 -0.00789 0.76261 D4 2.62794 0.00831 0.00000 0.11930 0.11918 2.74712 D5 -0.15052 -0.00090 0.00000 0.00703 0.00626 -0.14426 D6 -2.28197 0.00098 0.00000 0.01213 0.01255 -2.26943 D7 0.01083 -0.00002 0.00000 -0.00900 -0.00932 0.00152 D8 -3.08736 0.00097 0.00000 0.01834 0.01799 -3.06937 D9 3.06467 -0.00080 0.00000 -0.02942 -0.02965 3.03503 D10 -0.03352 0.00019 0.00000 -0.00209 -0.00234 -0.03586 D11 2.47426 -0.00571 0.00000 -0.07424 -0.07388 2.40037 D12 -1.75520 -0.00659 0.00000 -0.09099 -0.09071 -1.84591 D13 0.33611 -0.00652 0.00000 -0.09005 -0.09032 0.24578 D14 -1.03557 0.00401 0.00000 0.04407 0.04373 -0.99183 D15 1.01817 0.00313 0.00000 0.02731 0.02690 1.04507 D16 3.10947 0.00319 0.00000 0.02826 0.02730 3.13676 D17 0.83981 0.00114 0.00000 0.03632 0.03607 0.87587 D18 2.89354 0.00027 0.00000 0.01957 0.01924 2.91278 D19 -1.29835 0.00033 0.00000 0.02052 0.01963 -1.27871 D20 -0.43325 -0.00159 0.00000 -0.00875 -0.00983 -0.44308 D21 -2.59554 -0.00361 0.00000 -0.03189 -0.03241 -2.62795 D22 1.47424 -0.00269 0.00000 -0.00846 -0.00965 1.46460 D23 1.65288 -0.00024 0.00000 0.00462 0.00578 1.65867 D24 -0.50941 -0.00226 0.00000 -0.01852 -0.01679 -0.52620 D25 -2.72281 -0.00134 0.00000 0.00490 0.00597 -2.71684 D26 -2.62216 -0.00165 0.00000 -0.01229 -0.01247 -2.63463 D27 1.49873 -0.00367 0.00000 -0.03543 -0.03505 1.46369 D28 -0.71467 -0.00275 0.00000 -0.01201 -0.01228 -0.72695 D29 0.74562 -0.00528 0.00000 -0.05868 -0.05885 0.68677 D30 -2.43971 -0.00625 0.00000 -0.08624 -0.08638 -2.52609 D31 2.97602 0.00157 0.00000 -0.02553 -0.02576 2.95026 D32 -0.20931 0.00060 0.00000 -0.05309 -0.05330 -0.26261 D33 -1.39072 -0.00184 0.00000 -0.04994 -0.05022 -1.44095 D34 1.70713 -0.00281 0.00000 -0.07750 -0.07776 1.62937 D35 -0.96770 0.00549 0.00000 0.05683 0.05755 -0.91014 D36 3.11531 0.00437 0.00000 0.05555 0.05594 -3.11193 D37 1.06878 0.00516 0.00000 0.06421 0.06453 1.13331 D38 3.03583 -0.00038 0.00000 0.03372 0.03402 3.06986 D39 0.83565 -0.00150 0.00000 0.03245 0.03241 0.86807 D40 -1.21087 -0.00071 0.00000 0.04110 0.04100 -1.16987 D41 1.09154 0.00212 0.00000 0.05953 0.06000 1.15154 D42 -1.10864 0.00100 0.00000 0.05826 0.05839 -1.05025 D43 3.12802 0.00179 0.00000 0.06692 0.06698 -3.08819 D44 -2.46798 -0.00017 0.00000 0.02024 0.01971 -2.44827 D45 1.61345 0.00039 0.00000 0.02536 0.02495 1.63839 D46 -0.40397 0.00008 0.00000 0.02353 0.02316 -0.38081 D47 1.70339 -0.00120 0.00000 -0.00165 -0.00117 1.70222 D48 -0.49836 -0.00065 0.00000 0.00346 0.00407 -0.49430 D49 -2.51578 -0.00096 0.00000 0.00163 0.00228 -2.51351 D50 -0.35604 -0.00112 0.00000 0.00593 0.00579 -0.35025 D51 -2.55779 -0.00056 0.00000 0.01104 0.01103 -2.54677 D52 1.70797 -0.00087 0.00000 0.00922 0.00924 1.71721 D53 0.42996 -0.00036 0.00000 0.01235 0.01227 0.44223 D54 2.63463 0.00017 0.00000 0.00991 0.01006 2.64469 D55 -1.58470 -0.00058 0.00000 0.00063 0.00086 -1.58385 D56 -1.68463 -0.00200 0.00000 -0.00923 -0.00955 -1.69418 D57 0.52003 -0.00148 0.00000 -0.01167 -0.01176 0.50828 D58 2.58389 -0.00223 0.00000 -0.02095 -0.02096 2.56293 D59 2.52791 -0.00107 0.00000 0.00563 0.00539 2.53330 D60 -1.55061 -0.00054 0.00000 0.00319 0.00319 -1.54743 D61 0.51325 -0.00129 0.00000 -0.00609 -0.00602 0.50722 D62 -0.52806 -0.00156 0.00000 0.00125 0.00196 -0.52610 D63 1.54739 -0.00424 0.00000 -0.05042 -0.05094 1.49646 D64 -2.15607 0.00209 0.00000 0.05708 0.05760 -2.09847 D65 -2.50054 0.00098 0.00000 0.00803 0.00858 -2.49196 D66 -0.42509 -0.00170 0.00000 -0.04364 -0.04432 -0.46941 D67 2.15463 0.00463 0.00000 0.06387 0.06422 2.21885 D68 1.55755 -0.00206 0.00000 -0.01223 -0.01177 1.54578 D69 -2.65019 -0.00474 0.00000 -0.06390 -0.06466 -2.71485 D70 -0.07046 0.00159 0.00000 0.04361 0.04387 -0.02659 D71 -0.82496 -0.00073 0.00000 -0.03400 -0.03423 -0.85918 D72 2.29116 -0.00188 0.00000 -0.04498 -0.04543 2.24574 D73 1.06552 -0.00347 0.00000 -0.05145 -0.05154 1.01398 D74 -2.10154 -0.00462 0.00000 -0.06243 -0.06274 -2.16429 D75 -2.92453 -0.00124 0.00000 -0.04334 -0.04312 -2.96764 D76 0.19159 -0.00240 0.00000 -0.05432 -0.05432 0.13727 D77 1.41377 0.00005 0.00000 0.02373 0.02406 1.43783 D78 -1.67480 0.00042 0.00000 0.01679 0.01700 -1.65780 D79 3.02087 -0.00080 0.00000 -0.01314 -0.01329 3.00758 D80 -0.06770 -0.00043 0.00000 -0.02008 -0.02035 -0.08805 D81 -0.69392 0.00577 0.00000 0.10546 0.10547 -0.58845 D82 2.50069 0.00614 0.00000 0.09852 0.09841 2.59910 D83 -0.23431 0.00159 0.00000 0.04261 0.04258 -0.19174 D84 2.88583 0.00074 0.00000 0.03359 0.03348 2.91931 D85 0.18876 -0.00057 0.00000 -0.01461 -0.01445 0.17430 D86 -2.91168 -0.00056 0.00000 -0.02101 -0.02079 -2.93247 Item Value Threshold Converged? Maximum Force 0.018105 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.201388 0.001800 NO RMS Displacement 0.040411 0.001200 NO Predicted change in Energy=-9.878599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689213 1.111154 -0.440763 2 6 0 0.588398 0.560260 -0.590184 3 6 0 0.335267 3.309635 -0.415518 4 6 0 -0.831933 2.514122 -0.349404 5 1 0 -1.567453 0.466231 -0.291183 6 1 0 -1.818607 2.963514 -0.163862 7 6 0 1.671668 1.311628 -1.265014 8 1 0 2.624030 1.182812 -0.688973 9 1 0 1.833758 0.866326 -2.283455 10 6 0 1.326133 2.788727 -1.429723 11 1 0 2.249842 3.413788 -1.441910 12 1 0 0.816000 2.898090 -2.425848 13 1 0 0.172305 4.403705 -0.530726 14 1 0 0.719998 -0.518305 -0.418497 15 6 0 1.028786 3.296477 1.286170 16 1 0 1.336498 4.360179 1.314081 17 6 0 2.001166 2.290447 1.467896 18 1 0 3.047259 2.439593 1.216569 19 6 0 -0.069180 2.945800 2.279350 20 6 0 1.570075 1.391135 2.524214 21 8 0 1.949482 0.327845 2.995766 22 8 0 -1.204133 3.373371 2.444830 23 8 0 0.360291 1.906849 3.096877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399322 0.000000 3 C 2.425595 2.766522 0.000000 4 C 1.413164 2.427528 1.414060 0.000000 5 H 1.099821 2.178517 3.423557 2.176749 0.000000 6 H 2.187108 3.427981 2.195974 1.099957 2.513108 7 C 2.508653 1.481021 2.549439 2.924440 3.486394 8 H 3.323301 2.130993 3.136334 3.719055 4.270861 9 H 3.133822 2.124092 3.421172 3.682620 3.962002 10 C 2.802483 2.493019 1.510554 2.428939 3.881121 11 H 3.865548 3.410052 2.174839 3.391209 4.958226 12 H 3.065839 2.981093 2.107582 2.678570 4.018903 13 H 3.404584 3.866360 1.112124 2.147532 4.311361 14 H 2.154416 1.100044 3.847226 3.407180 2.493582 15 C 3.272531 3.346869 1.837630 2.597971 4.151963 16 H 4.211786 4.315699 2.257791 3.298060 5.115919 17 C 3.503120 3.037293 2.713155 3.373285 4.376889 18 H 4.297991 3.583608 3.282618 4.184011 5.240519 19 C 3.339069 3.789121 2.749231 2.771008 3.873077 20 C 3.738163 3.369499 3.721212 3.910041 4.315783 21 O 4.402956 3.842603 4.809742 4.868905 4.815808 22 O 3.702623 4.509775 3.248908 2.946962 4.008644 23 O 3.774850 3.931889 3.782242 3.696895 4.155782 6 7 8 9 10 6 H 0.000000 7 C 4.015381 0.000000 8 H 4.814942 1.120451 0.000000 9 H 4.714938 1.123293 1.807502 0.000000 10 C 3.394458 1.525891 2.193674 2.163831 0.000000 11 H 4.288173 2.187386 2.384153 2.714938 1.115387 12 H 3.473041 2.143961 3.037744 2.276878 1.124484 13 H 2.484445 3.514002 4.050944 4.283168 2.178915 14 H 4.316529 2.229556 2.567547 2.575992 3.510902 15 C 3.212648 3.295673 3.303570 4.392702 2.778902 16 H 3.753622 4.007210 3.970595 5.039497 3.161966 17 C 4.207888 2.921549 2.503378 4.016064 3.016644 18 H 5.084952 3.053328 2.321576 4.024664 3.176008 19 C 3.005012 4.273592 4.378636 5.363261 3.965954 20 C 4.602315 3.791424 3.388037 4.843412 4.200760 21 O 5.579292 4.381695 3.842302 5.307873 5.101906 22 O 2.711243 5.126788 5.410555 6.153920 4.664356 23 O 4.061596 4.593484 4.470057 5.674660 4.711758 11 12 13 14 15 11 H 0.000000 12 H 1.813831 0.000000 13 H 2.475146 2.504537 0.000000 14 H 4.341561 3.963639 4.953659 0.000000 15 C 2.991180 3.739394 2.293605 4.189726 0.000000 16 H 3.053741 4.049160 2.181869 5.213588 1.107667 17 C 3.129010 4.115227 3.435852 3.617866 1.410902 18 H 2.941503 4.296038 3.895656 4.103504 2.193929 19 C 4.409609 4.787976 3.174954 4.461077 1.521483 20 C 4.503704 5.229021 4.512427 3.609452 2.335825 21 O 5.413523 6.106131 5.675133 3.726230 3.547278 22 O 5.199838 5.294368 3.436583 5.200583 2.516810 23 O 5.142165 5.629452 4.407849 4.285863 2.378364 16 17 18 19 20 16 H 0.000000 17 C 2.179273 0.000000 18 H 2.573880 1.086149 0.000000 19 C 2.215433 2.318249 3.331357 0.000000 20 C 3.214685 1.452725 2.234116 2.272465 0.000000 21 O 4.411749 2.487743 2.971554 3.382593 1.223477 22 O 2.950794 3.521514 4.522709 1.224058 3.410541 23 O 3.185933 2.343757 3.322525 1.390041 1.434392 21 22 23 21 O 0.000000 22 O 4.418602 0.000000 23 O 2.242544 2.241266 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 -1.292457 0.268592 1.633862 2 6 0 -1.425323 -1.039963 1.156229 3 6 0 -1.299634 1.037226 -0.666717 4 6 0 -1.226164 1.338423 0.712938 5 1 0 -1.136557 0.464932 2.704726 6 1 0 -1.053833 2.366576 1.063807 7 6 0 -2.107104 -1.320261 -0.128306 8 1 0 -1.523712 -2.090965 -0.694944 9 1 0 -3.116786 -1.760306 0.092357 10 6 0 -2.299231 -0.056305 -0.961280 11 1 0 -2.317168 -0.297125 -2.050211 12 1 0 -3.299880 0.373365 -0.681013 13 1 0 -1.434642 1.906049 -1.347701 14 1 0 -1.234286 -1.874463 1.847034 15 6 0 0.405801 0.551807 -1.149152 16 1 0 0.416993 1.060383 -2.133099 17 6 0 0.610228 -0.842927 -1.089402 18 1 0 0.362095 -1.503652 -1.914988 19 6 0 1.398869 1.123372 -0.148132 20 6 0 1.679568 -1.131689 -0.149434 21 8 0 2.171514 -2.130794 0.357198 22 8 0 1.550706 2.243828 0.320743 23 8 0 2.236587 0.110160 0.303359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1943670 0.8089437 0.6476489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5156556506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.165631315537E-01 A.U. after 15 cycles Convg = 0.6925D-08 -V/T = 0.9996 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 0.028404747 -0.004540470 0.004298332 2 6 -0.034133513 0.010943854 -0.011287600 3 6 -0.000607950 0.002164145 -0.001355372 4 6 0.003021226 -0.011226082 -0.000231073 5 1 0.001064020 -0.000423970 0.003074139 6 1 -0.000013300 -0.000145267 0.004311256 7 6 -0.002667768 0.005493279 0.010165919 8 1 0.002339139 0.000153106 -0.000913250 9 1 0.000294011 -0.001826337 -0.000933897 10 6 0.003079441 -0.003815729 0.005477060 11 1 0.001977095 -0.000249875 0.001894924 12 1 0.001961717 0.002936424 -0.002750958 13 1 -0.000478088 0.001077740 0.001608288 14 1 0.004070074 0.000356679 0.002039242 15 6 -0.006449331 0.003177502 -0.005470854 16 1 -0.001166609 0.001433139 -0.005066292 17 6 0.002820637 0.007930680 0.009582531 18 1 0.001110904 -0.009450218 -0.007796203 19 6 -0.004530013 0.002178397 -0.003111864 20 6 -0.001878070 -0.006773281 -0.003018046 21 8 -0.000525358 0.004193813 0.001934347 22 8 0.003932817 0.000447567 0.003210768 23 8 -0.001625827 -0.004035098 -0.005661398 ------------------------------------------------------------------- Cartesian Forces: Max 0.034133513 RMS 0.006919954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028008430 RMS 0.003194575 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06301 -0.00407 0.00071 0.00251 0.00472 Eigenvalues --- 0.00760 0.00996 0.01246 0.01312 0.01809 Eigenvalues --- 0.01857 0.02198 0.02363 0.02585 0.02717 Eigenvalues --- 0.02803 0.03054 0.03199 0.03348 0.03576 Eigenvalues --- 0.03740 0.03859 0.03946 0.04311 0.04403 Eigenvalues --- 0.04616 0.05535 0.06382 0.06559 0.07227 Eigenvalues --- 0.07873 0.09123 0.09798 0.10058 0.10417 Eigenvalues --- 0.11446 0.12795 0.15131 0.15902 0.19838 Eigenvalues --- 0.20863 0.22764 0.26089 0.28079 0.29649 Eigenvalues --- 0.31343 0.32861 0.35050 0.38868 0.39863 Eigenvalues --- 0.39967 0.40036 0.40267 0.40543 0.40610 Eigenvalues --- 0.41477 0.42605 0.44080 0.47168 0.50490 Eigenvalues --- 0.66012 0.94648 0.95537 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.72064 -0.52525 0.16537 0.10525 -0.10084 D74 R7 D65 D4 D25 1 0.08766 0.08205 -0.08106 -0.07747 -0.07563 RFO step: Lambda0=1.158171184D-04 Lambda=-2.32767647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.05083734 RMS(Int)= 0.00165412 Iteration 2 RMS(Cart)= 0.00158303 RMS(Int)= 0.00077872 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00077872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64433 -0.02801 0.00000 -0.11732 -0.11726 2.52707 R2 2.67049 -0.00385 0.00000 0.00336 0.00397 2.67447 R3 2.07836 -0.00018 0.00000 0.00503 0.00503 2.08339 R4 2.79872 0.00050 0.00000 0.00591 0.00704 2.80576 R5 2.07878 0.00046 0.00000 0.00570 0.00570 2.08449 R6 5.73965 -0.00716 0.00000 0.14778 0.14630 5.88595 R7 2.67219 0.00032 0.00000 0.01375 0.01437 2.68655 R8 2.85453 -0.00173 0.00000 0.01015 0.00932 2.86386 R9 2.10161 0.00096 0.00000 0.00540 0.00540 2.10701 R10 3.47262 -0.01148 0.00000 -0.18700 -0.18611 3.28651 R11 2.07862 0.00068 0.00000 0.00236 0.00236 2.08098 R12 2.11735 0.00150 0.00000 0.00277 0.00277 2.12011 R13 2.12272 0.00161 0.00000 0.00433 0.00433 2.12705 R14 2.88352 -0.00294 0.00000 -0.00444 -0.00375 2.87977 R15 2.10778 0.00148 0.00000 0.00320 0.00320 2.11097 R16 2.12497 0.00183 0.00000 0.00197 0.00197 2.12693 R17 2.09319 0.00092 0.00000 0.00557 0.00557 2.09875 R18 2.66622 0.00387 0.00000 0.01394 0.01398 2.68020 R19 2.87519 -0.00062 0.00000 0.00853 0.00821 2.88340 R20 2.05252 0.00158 0.00000 -0.00217 -0.00217 2.05035 R21 2.74525 0.00076 0.00000 -0.00362 -0.00321 2.74204 R22 2.31314 -0.00306 0.00000 0.00065 0.00065 2.31378 R23 2.62680 -0.00040 0.00000 -0.00091 -0.00127 2.62553 R24 2.31204 -0.00306 0.00000 0.00049 0.00049 2.31253 R25 2.71061 -0.00140 0.00000 0.00084 0.00092 2.71153 A1 2.08284 0.00417 0.00000 0.01817 0.01767 2.10051 A2 2.10917 -0.00293 0.00000 0.00331 0.00358 2.11275 A3 2.08601 -0.00123 0.00000 -0.02080 -0.02063 2.06538 A4 2.11384 0.00321 0.00000 0.03372 0.02986 2.14370 A5 2.06981 -0.00034 0.00000 0.01783 0.01734 2.08715 A6 1.69921 -0.00037 0.00000 -0.04372 -0.04236 1.65685 A7 2.07263 -0.00165 0.00000 -0.02920 -0.02954 2.04309 A8 1.24457 -0.00259 0.00000 -0.06213 -0.06018 1.18439 A9 1.97918 -0.00114 0.00000 0.02041 0.01907 1.99825 A10 1.95934 0.00001 0.00000 0.00804 0.00619 1.96553 A11 2.02343 0.00308 0.00000 -0.00263 -0.00264 2.02079 A12 1.83816 -0.00315 0.00000 0.01499 0.01692 1.85508 A13 1.94530 0.00078 0.00000 -0.00558 -0.00456 1.94075 A14 1.95165 0.00062 0.00000 -0.01964 -0.01967 1.93199 A15 1.72974 -0.00185 0.00000 0.00379 0.00286 1.73259 A16 2.06250 -0.00037 0.00000 0.01219 0.01212 2.07462 A17 2.10262 0.00019 0.00000 -0.00589 -0.00610 2.09652 A18 2.11585 0.00012 0.00000 -0.00870 -0.00902 2.10683 A19 1.90617 0.00064 0.00000 0.00116 0.00034 1.90651 A20 1.89394 -0.00085 0.00000 -0.00575 -0.00549 1.88845 A21 1.95483 0.00074 0.00000 0.01101 0.01179 1.96661 A22 1.87329 -0.00045 0.00000 -0.01038 -0.01027 1.86302 A23 1.93827 0.00017 0.00000 0.00155 0.00178 1.94005 A24 1.89500 -0.00033 0.00000 0.00128 0.00056 1.89556 A25 1.99313 -0.00276 0.00000 -0.00351 -0.00448 1.98864 A26 1.93619 0.00056 0.00000 -0.00353 -0.00276 1.93343 A27 1.83760 0.00149 0.00000 0.00473 0.00448 1.84208 A28 1.93492 0.00223 0.00000 -0.00275 -0.00261 1.93231 A29 1.86763 -0.00063 0.00000 0.01031 0.01068 1.87831 A30 1.88759 -0.00095 0.00000 -0.00437 -0.00449 1.88310 A31 1.69240 -0.00136 0.00000 0.01934 0.01962 1.71202 A32 1.96544 -0.00128 0.00000 0.01581 0.01579 1.98122 A33 1.91111 0.00039 0.00000 -0.01310 -0.01332 1.89779 A34 2.08293 0.00155 0.00000 -0.01306 -0.01354 2.06939 A35 1.98817 0.00056 0.00000 -0.00059 -0.00058 1.98759 A36 1.82237 -0.00002 0.00000 -0.00699 -0.00678 1.81558 A37 1.56913 -0.00145 0.00000 -0.02250 -0.02364 1.54549 A38 1.94918 -0.00149 0.00000 -0.04571 -0.04493 1.90424 A39 1.57283 -0.00222 0.00000 -0.02793 -0.02710 1.54573 A40 2.13656 0.00246 0.00000 0.03209 0.03067 2.16723 A41 1.90768 -0.00068 0.00000 0.00663 0.00545 1.91313 A42 2.14012 0.00052 0.00000 0.00728 0.00449 2.14461 A43 2.31427 0.00222 0.00000 -0.00430 -0.00392 2.31035 A44 1.91052 -0.00063 0.00000 0.00575 0.00492 1.91543 A45 2.05787 -0.00161 0.00000 -0.00108 -0.00069 2.05718 A46 2.38361 0.00233 0.00000 0.00511 0.00499 2.38861 A47 1.89442 -0.00067 0.00000 -0.00100 -0.00079 1.89363 A48 2.00439 -0.00167 0.00000 -0.00380 -0.00392 2.00047 A49 1.86973 0.00218 0.00000 0.00756 0.00686 1.87659 D1 -0.50403 0.00473 0.00000 0.10250 0.10308 -0.40095 D2 2.88778 -0.00054 0.00000 0.00464 0.00295 2.89073 D3 0.76261 0.00131 0.00000 0.00215 0.00173 0.76434 D4 2.74712 0.00468 0.00000 0.09661 0.09742 2.84454 D5 -0.14426 -0.00060 0.00000 -0.00126 -0.00271 -0.14697 D6 -2.26943 0.00125 0.00000 -0.00375 -0.00393 -2.27336 D7 0.00152 -0.00052 0.00000 -0.03689 -0.03680 -0.03528 D8 -3.06937 0.00044 0.00000 0.00161 0.00137 -3.06800 D9 3.03503 -0.00058 0.00000 -0.02958 -0.02983 3.00519 D10 -0.03586 0.00038 0.00000 0.00893 0.00833 -0.02753 D11 2.40037 -0.00313 0.00000 -0.06915 -0.06986 2.33051 D12 -1.84591 -0.00379 0.00000 -0.08411 -0.08492 -1.93083 D13 0.24578 -0.00431 0.00000 -0.07950 -0.08058 0.16521 D14 -0.99183 0.00234 0.00000 0.03546 0.03422 -0.95762 D15 1.04507 0.00168 0.00000 0.02050 0.01915 1.06422 D16 3.13676 0.00116 0.00000 0.02512 0.02350 -3.12292 D17 0.87587 0.00011 0.00000 0.03526 0.03647 0.91234 D18 2.91278 -0.00056 0.00000 0.02029 0.02140 2.93418 D19 -1.27871 -0.00107 0.00000 0.02491 0.02575 -1.25297 D20 -0.44308 -0.00184 0.00000 -0.03929 -0.04007 -0.48316 D21 -2.62795 -0.00346 0.00000 -0.05133 -0.05194 -2.67989 D22 1.46460 -0.00252 0.00000 -0.03267 -0.03372 1.43088 D23 1.65867 0.00180 0.00000 0.01322 0.01409 1.67275 D24 -0.52620 0.00018 0.00000 0.00119 0.00222 -0.52398 D25 -2.71684 0.00111 0.00000 0.01985 0.02044 -2.69640 D26 -2.63463 -0.00066 0.00000 -0.04270 -0.04277 -2.67740 D27 1.46369 -0.00228 0.00000 -0.05473 -0.05464 1.40905 D28 -0.72695 -0.00135 0.00000 -0.03607 -0.03642 -0.76337 D29 0.68677 -0.00307 0.00000 -0.04071 -0.04122 0.64556 D30 -2.52609 -0.00403 0.00000 -0.07939 -0.07948 -2.60557 D31 2.95026 0.00096 0.00000 -0.04348 -0.04431 2.90595 D32 -0.26261 -0.00001 0.00000 -0.08217 -0.08257 -0.34518 D33 -1.44095 -0.00178 0.00000 -0.03107 -0.03180 -1.47275 D34 1.62937 -0.00274 0.00000 -0.06975 -0.07007 1.55931 D35 -0.91014 0.00633 0.00000 0.07130 0.07072 -0.83942 D36 -3.11193 0.00505 0.00000 0.08080 0.08008 -3.03185 D37 1.13331 0.00505 0.00000 0.08505 0.08423 1.21755 D38 3.06986 0.00129 0.00000 0.07284 0.07301 -3.14032 D39 0.86807 0.00001 0.00000 0.08234 0.08238 0.95044 D40 -1.16987 0.00001 0.00000 0.08659 0.08653 -1.08335 D41 1.15154 0.00275 0.00000 0.08247 0.08296 1.23450 D42 -1.05025 0.00147 0.00000 0.09197 0.09233 -0.95793 D43 -3.08819 0.00147 0.00000 0.09622 0.09648 -2.99172 D44 -2.44827 -0.00243 0.00000 -0.01621 -0.01642 -2.46469 D45 1.63839 -0.00285 0.00000 -0.01967 -0.02003 1.61837 D46 -0.38081 -0.00231 0.00000 -0.01213 -0.01243 -0.39324 D47 1.70222 -0.00077 0.00000 -0.02439 -0.02336 1.67886 D48 -0.49430 -0.00119 0.00000 -0.02785 -0.02697 -0.52127 D49 -2.51351 -0.00065 0.00000 -0.02031 -0.01937 -2.53288 D50 -0.35025 -0.00091 0.00000 -0.01236 -0.01213 -0.36238 D51 -2.54677 -0.00133 0.00000 -0.01582 -0.01574 -2.56251 D52 1.71721 -0.00079 0.00000 -0.00828 -0.00814 1.70907 D53 0.44223 0.00015 0.00000 0.00513 0.00419 0.44642 D54 2.64469 0.00056 0.00000 -0.00477 -0.00525 2.63944 D55 -1.58385 0.00026 0.00000 -0.00543 -0.00576 -1.58960 D56 -1.69418 -0.00133 0.00000 -0.00534 -0.00608 -1.70026 D57 0.50828 -0.00092 0.00000 -0.01524 -0.01552 0.49276 D58 2.56293 -0.00121 0.00000 -0.01590 -0.01603 2.54690 D59 2.53330 -0.00067 0.00000 0.00564 0.00506 2.53836 D60 -1.54743 -0.00026 0.00000 -0.00426 -0.00438 -1.55180 D61 0.50722 -0.00055 0.00000 -0.00492 -0.00489 0.50233 D62 -0.52610 -0.00147 0.00000 0.01159 0.01246 -0.51363 D63 1.49646 -0.00356 0.00000 -0.05037 -0.05106 1.44539 D64 -2.09847 0.00138 0.00000 0.04907 0.04969 -2.04878 D65 -2.49196 0.00028 0.00000 -0.01768 -0.01678 -2.50875 D66 -0.46941 -0.00181 0.00000 -0.07964 -0.08031 -0.54973 D67 2.21885 0.00314 0.00000 0.01980 0.02044 2.23929 D68 1.54578 -0.00169 0.00000 -0.00022 0.00039 1.54617 D69 -2.71485 -0.00377 0.00000 -0.06218 -0.06314 -2.77799 D70 -0.02659 0.00117 0.00000 0.03726 0.03761 0.01102 D71 -0.85918 -0.00210 0.00000 -0.06725 -0.06722 -0.92640 D72 2.24574 -0.00282 0.00000 -0.05452 -0.05462 2.19112 D73 1.01398 -0.00322 0.00000 -0.05175 -0.05154 0.96244 D74 -2.16429 -0.00394 0.00000 -0.03902 -0.03894 -2.20323 D75 -2.96764 -0.00078 0.00000 -0.07522 -0.07523 -3.04287 D76 0.13727 -0.00150 0.00000 -0.06249 -0.06263 0.07465 D77 1.43783 0.00133 0.00000 0.04147 0.04229 1.48012 D78 -1.65780 0.00175 0.00000 0.03214 0.03279 -1.62501 D79 3.00758 -0.00099 0.00000 0.00786 0.00753 3.01510 D80 -0.08805 -0.00057 0.00000 -0.00147 -0.00197 -0.09002 D81 -0.58845 0.00458 0.00000 0.11526 0.11485 -0.47360 D82 2.59910 0.00500 0.00000 0.10593 0.10535 2.70446 D83 -0.19174 0.00086 0.00000 0.06124 0.06158 -0.13015 D84 2.91931 0.00035 0.00000 0.07174 0.07201 2.99132 D85 0.17430 -0.00016 0.00000 -0.03832 -0.03814 0.13616 D86 -2.93247 0.00005 0.00000 -0.04563 -0.04553 -2.97800 Item Value Threshold Converged? Maximum Force 0.028008 0.000450 NO RMS Force 0.003195 0.000300 NO Maximum Displacement 0.223314 0.001800 NO RMS Displacement 0.050895 0.001200 NO Predicted change in Energy=-1.268150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669188 1.073663 -0.425872 2 6 0 0.537267 0.540049 -0.644980 3 6 0 0.337864 3.298449 -0.371067 4 6 0 -0.819322 2.475482 -0.301991 5 1 0 -1.548547 0.434832 -0.241226 6 1 0 -1.801709 2.906179 -0.052858 7 6 0 1.657114 1.303760 -1.250914 8 1 0 2.590037 1.128938 -0.652760 9 1 0 1.849138 0.889424 -2.279696 10 6 0 1.354057 2.792076 -1.374882 11 1 0 2.294710 3.392424 -1.323737 12 1 0 0.889805 2.962156 -2.385994 13 1 0 0.149858 4.389503 -0.503136 14 1 0 0.687094 -0.543713 -0.504411 15 6 0 1.015443 3.322759 1.230469 16 1 0 1.322621 4.389785 1.254065 17 6 0 2.003683 2.327667 1.441997 18 1 0 3.044229 2.430875 1.152458 19 6 0 -0.081384 2.973440 2.232020 20 6 0 1.561689 1.415101 2.479946 21 8 0 1.948136 0.360342 2.965412 22 8 0 -1.198588 3.435078 2.426701 23 8 0 0.326430 1.905115 3.021148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337268 0.000000 3 C 2.442709 2.779129 0.000000 4 C 1.415268 2.388279 1.421663 0.000000 5 H 1.102484 2.127136 3.431575 2.167883 0.000000 6 H 2.186289 3.379348 2.198387 1.101205 2.491411 7 C 2.478976 1.484746 2.548202 2.899332 3.471422 8 H 3.267581 2.135584 3.139810 3.682383 4.216518 9 H 3.132503 2.124939 3.424940 3.680703 3.988267 10 C 2.819057 2.504303 1.515488 2.444361 3.907286 11 H 3.868786 3.418386 2.178453 3.403225 4.968884 12 H 3.136709 3.003667 2.116049 2.738801 4.114967 13 H 3.416372 3.871499 1.114984 2.154819 4.311914 14 H 2.112244 1.103063 3.860304 3.380208 2.454569 15 C 3.261883 3.389607 1.739144 2.536272 4.132802 16 H 4.217364 4.363900 2.191305 3.267076 5.110886 17 C 3.493665 3.114711 2.646615 3.321551 4.362843 18 H 4.257067 3.618130 3.224628 4.128491 5.198089 19 C 3.319496 3.818540 2.656589 2.685838 3.835888 20 C 3.679290 3.402987 3.629466 3.812191 4.247267 21 O 4.342813 3.880435 4.728376 4.775832 4.744984 22 O 3.740818 4.563947 3.194818 2.917264 4.030109 23 O 3.683003 3.917697 3.667237 3.561084 4.039846 6 7 8 9 10 6 H 0.000000 7 C 3.995816 0.000000 8 H 4.775553 1.121916 0.000000 9 H 4.728086 1.125584 1.803669 0.000000 10 C 3.423394 1.523909 2.194342 2.164228 0.000000 11 H 4.316506 2.185028 2.379243 2.716138 1.117078 12 H 3.562430 2.151150 3.042298 2.286446 1.125524 13 H 2.492311 3.514656 4.075309 4.277181 2.182157 14 H 4.277826 2.216160 2.537906 2.560443 3.511417 15 C 3.123589 3.262723 3.292226 4.351716 2.680324 16 H 3.697374 3.988779 3.984400 5.001722 3.076528 17 C 4.129198 2.901770 2.483701 3.992923 2.927883 18 H 5.016156 2.995108 2.271594 3.947657 3.061796 19 C 2.860892 4.235686 4.342883 5.331568 3.886274 20 C 4.466638 3.733741 3.309567 4.797203 4.098643 21 O 5.445418 4.330374 3.754190 5.272655 5.010431 22 O 2.606089 5.120782 5.399541 6.157854 4.624011 23 O 3.870480 4.514738 4.384514 5.607960 4.600847 11 12 13 14 15 11 H 0.000000 12 H 1.813086 0.000000 13 H 2.503586 2.475883 0.000000 14 H 4.330000 3.984039 4.962383 0.000000 15 C 2.857508 3.636568 2.211914 4.250557 0.000000 16 H 2.929975 3.933890 2.112612 5.275940 1.110612 17 C 2.977867 4.036932 3.386942 3.710355 1.418299 18 H 2.760054 4.176655 3.867118 4.141193 2.217548 19 C 4.297067 4.719045 3.088654 4.522055 1.525830 20 C 4.349153 5.149969 4.442872 3.675358 2.344939 21 O 5.264071 6.043761 5.612377 3.800949 3.557508 22 O 5.125499 5.267549 3.363507 5.289423 2.519031 23 O 4.996423 5.538222 4.315546 4.307715 2.385578 16 17 18 19 20 16 H 0.000000 17 C 2.179792 0.000000 18 H 2.609902 1.084999 0.000000 19 C 2.221185 2.321349 3.351014 0.000000 20 C 3.226249 1.451025 2.234266 2.278065 0.000000 21 O 4.422261 2.488824 2.962318 3.388968 1.223738 22 O 2.939904 3.528532 4.542424 1.224400 3.420859 23 O 3.207578 2.342102 3.339889 1.389371 1.434879 21 22 23 21 O 0.000000 22 O 4.432391 0.000000 23 O 2.240394 2.240499 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 -1.268983 0.247383 1.642310 2 6 0 -1.519432 -0.982314 1.180350 3 6 0 -1.193880 1.081314 -0.652412 4 6 0 -1.117960 1.331382 0.745024 5 1 0 -1.079412 0.424670 2.713806 6 1 0 -0.843394 2.328241 1.123887 7 6 0 -2.132387 -1.233537 -0.148425 8 1 0 -1.554570 -2.037621 -0.675939 9 1 0 -3.171581 -1.634369 0.013905 10 6 0 -2.224823 0.026484 -1.000540 11 1 0 -2.180473 -0.227472 -2.087463 12 1 0 -3.224139 0.502736 -0.797178 13 1 0 -1.303446 1.981637 -1.300950 14 1 0 -1.400542 -1.850469 1.850365 15 6 0 0.395149 0.573538 -1.144116 16 1 0 0.431704 1.099220 -2.121757 17 6 0 0.571155 -0.833649 -1.123727 18 1 0 0.264436 -1.497870 -1.924949 19 6 0 1.410394 1.087952 -0.127841 20 6 0 1.600969 -1.181861 -0.162631 21 8 0 2.060815 -2.207578 0.321084 22 8 0 1.633534 2.204169 0.323182 23 8 0 2.173177 0.029802 0.350525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1871067 0.8288547 0.6642864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6074694588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.241432829396E-01 A.U. after 15 cycles Convg = 0.5161D-08 -V/T = 0.9995 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 -0.034622922 0.019818558 0.011830038 2 6 0.034601683 -0.017012135 -0.015553901 3 6 0.004634634 -0.001017085 0.003649029 4 6 -0.000239805 -0.002911022 -0.000437155 5 1 -0.001093837 -0.000220790 0.002539330 6 1 0.000025078 0.000188278 0.002227234 7 6 -0.000809133 0.002636407 0.004427809 8 1 0.001098563 0.000295740 -0.000661980 9 1 -0.000056843 -0.000896832 -0.000182564 10 6 -0.000744816 -0.002290720 0.002404775 11 1 0.000955223 -0.000645403 0.002186983 12 1 0.002225222 0.001884457 -0.001487207 13 1 -0.003179782 0.000949881 -0.002331684 14 1 0.003588736 -0.001014015 -0.000282677 15 6 -0.007963551 0.001172954 -0.007983086 16 1 0.000730320 0.001602824 -0.000257898 17 6 0.002146133 0.002445340 0.010477720 18 1 0.000031117 -0.006410250 -0.005761355 19 6 -0.000871125 0.000677998 0.001235772 20 6 -0.000646084 -0.001064225 -0.004647852 21 8 -0.000442280 0.002804154 0.001660424 22 8 0.002963780 0.000065376 0.002429030 23 8 -0.002330313 -0.001059489 -0.005480784 ------------------------------------------------------------------- Cartesian Forces: Max 0.034622922 RMS 0.007633166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038243138 RMS 0.003500192 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06552 -0.01632 0.00040 0.00242 0.00468 Eigenvalues --- 0.00758 0.00997 0.01248 0.01306 0.01807 Eigenvalues --- 0.01843 0.02188 0.02345 0.02598 0.02710 Eigenvalues --- 0.02789 0.03019 0.03143 0.03346 0.03549 Eigenvalues --- 0.03746 0.03860 0.03944 0.04295 0.04321 Eigenvalues --- 0.04596 0.05604 0.06365 0.06533 0.07228 Eigenvalues --- 0.07808 0.09029 0.09764 0.10186 0.10411 Eigenvalues --- 0.11405 0.12666 0.15119 0.15834 0.19904 Eigenvalues --- 0.20871 0.23236 0.27922 0.28909 0.31295 Eigenvalues --- 0.31900 0.33816 0.34946 0.38833 0.39863 Eigenvalues --- 0.39963 0.40037 0.40292 0.40541 0.40607 Eigenvalues --- 0.41666 0.42749 0.44076 0.47137 0.50443 Eigenvalues --- 0.65815 0.94645 0.95535 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 0.78450 0.40407 -0.16720 -0.10800 0.09401 R7 D65 D66 D84 D40 1 -0.08701 0.08663 0.08317 -0.07776 -0.07373 RFO step: Lambda0=3.413897561D-03 Lambda=-2.38417541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.03908128 RMS(Int)= 0.00197146 Iteration 2 RMS(Cart)= 0.00294652 RMS(Int)= 0.00047164 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00047164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52707 0.03824 0.00000 0.09078 0.09121 2.61828 R2 2.67447 -0.00375 0.00000 0.00252 0.00243 2.67690 R3 2.08339 0.00143 0.00000 -0.00019 -0.00019 2.08320 R4 2.80576 -0.00122 0.00000 -0.00975 -0.00940 2.79636 R5 2.08449 0.00145 0.00000 -0.00145 -0.00145 2.08304 R6 5.88595 -0.00454 0.00000 0.22380 0.22381 6.10977 R7 2.68655 0.00233 0.00000 -0.01221 -0.01272 2.67383 R8 2.86386 0.00200 0.00000 -0.01151 -0.01161 2.85225 R9 2.10701 0.00174 0.00000 0.00829 0.00829 2.11531 R10 3.28651 -0.00602 0.00000 0.11111 0.11104 3.39755 R11 2.08098 0.00056 0.00000 0.00430 0.00430 2.08528 R12 2.12011 0.00051 0.00000 0.00329 0.00329 2.12340 R13 2.12705 0.00049 0.00000 0.00334 0.00334 2.13039 R14 2.87977 0.00137 0.00000 -0.00325 -0.00295 2.87682 R15 2.11097 0.00056 0.00000 0.00362 0.00362 2.11459 R16 2.12693 0.00070 0.00000 0.00167 0.00167 2.12860 R17 2.09875 0.00174 0.00000 0.00476 0.00476 2.10352 R18 2.68020 0.00473 0.00000 -0.01392 -0.01424 2.66596 R19 2.88340 -0.00078 0.00000 0.00094 0.00068 2.88408 R20 2.05035 0.00096 0.00000 -0.00109 -0.00109 2.04926 R21 2.74204 -0.00317 0.00000 -0.01365 -0.01340 2.72864 R22 2.31378 -0.00229 0.00000 -0.00054 -0.00054 2.31324 R23 2.62553 -0.00256 0.00000 -0.00858 -0.00876 2.61677 R24 2.31253 -0.00190 0.00000 -0.00016 -0.00016 2.31237 R25 2.71153 -0.00011 0.00000 0.00101 0.00117 2.71270 A1 2.10051 -0.00393 0.00000 -0.00650 -0.00663 2.09388 A2 2.11275 0.00269 0.00000 0.00180 0.00191 2.11466 A3 2.06538 0.00123 0.00000 0.00454 0.00456 2.06994 A4 2.14370 -0.00228 0.00000 -0.00616 -0.00821 2.13549 A5 2.08715 0.00215 0.00000 0.01918 0.01869 2.10584 A6 1.65685 -0.00347 0.00000 -0.05371 -0.05300 1.60385 A7 2.04309 0.00062 0.00000 -0.00347 -0.00341 2.03968 A8 1.18439 -0.00131 0.00000 -0.02979 -0.03004 1.15435 A9 1.99825 0.00074 0.00000 0.01920 0.01899 2.01724 A10 1.96553 0.00378 0.00000 0.02654 0.02607 1.99160 A11 2.02079 -0.00270 0.00000 -0.01927 -0.01895 2.00184 A12 1.85508 -0.00029 0.00000 -0.00439 -0.00440 1.85069 A13 1.94075 0.00042 0.00000 -0.00112 -0.00083 1.93991 A14 1.93199 -0.00329 0.00000 -0.01975 -0.01945 1.91253 A15 1.73259 0.00144 0.00000 0.01437 0.01422 1.74681 A16 2.07462 0.00159 0.00000 0.01897 0.01777 2.09238 A17 2.09652 -0.00038 0.00000 -0.00845 -0.00792 2.08860 A18 2.10683 -0.00120 0.00000 -0.01236 -0.01188 2.09494 A19 1.90651 -0.00022 0.00000 -0.00495 -0.00479 1.90173 A20 1.88845 0.00031 0.00000 -0.00294 -0.00286 1.88558 A21 1.96661 0.00016 0.00000 0.01858 0.01805 1.98467 A22 1.86302 -0.00025 0.00000 -0.00667 -0.00678 1.85624 A23 1.94005 0.00001 0.00000 -0.00029 0.00000 1.94006 A24 1.89556 -0.00002 0.00000 -0.00515 -0.00519 1.89037 A25 1.98864 0.00359 0.00000 0.01528 0.01476 2.00341 A26 1.93343 -0.00111 0.00000 -0.01006 -0.00993 1.92350 A27 1.84208 -0.00062 0.00000 0.00426 0.00437 1.84645 A28 1.93231 -0.00170 0.00000 -0.00976 -0.00931 1.92300 A29 1.87831 -0.00048 0.00000 0.00226 0.00200 1.88031 A30 1.88310 0.00026 0.00000 -0.00162 -0.00168 1.88142 A31 1.71202 0.00047 0.00000 0.01326 0.01325 1.72527 A32 1.98122 0.00039 0.00000 -0.01815 -0.01844 1.96278 A33 1.89779 0.00010 0.00000 0.00673 0.00683 1.90462 A34 2.06939 -0.00113 0.00000 -0.00347 -0.00335 2.06604 A35 1.98759 0.00035 0.00000 0.00203 0.00207 1.98965 A36 1.81558 -0.00006 0.00000 0.00004 -0.00002 1.81556 A37 1.54549 0.00236 0.00000 0.01083 0.01077 1.55626 A38 1.90424 -0.00386 0.00000 -0.08245 -0.08195 1.82229 A39 1.54573 -0.00063 0.00000 -0.01783 -0.01794 1.52779 A40 2.16723 0.00034 0.00000 0.02586 0.02444 2.19167 A41 1.91313 -0.00070 0.00000 0.00582 0.00515 1.91829 A42 2.14461 0.00123 0.00000 0.00361 0.00025 2.14486 A43 2.31035 0.00204 0.00000 0.00405 0.00442 2.31477 A44 1.91543 -0.00102 0.00000 -0.00055 -0.00129 1.91414 A45 2.05718 -0.00103 0.00000 -0.00346 -0.00309 2.05408 A46 2.38861 0.00175 0.00000 0.00980 0.00973 2.39833 A47 1.89363 -0.00035 0.00000 -0.00194 -0.00197 1.89166 A48 2.00047 -0.00138 0.00000 -0.00728 -0.00735 1.99312 A49 1.87659 0.00237 0.00000 0.00293 0.00238 1.87897 D1 -0.40095 0.00376 0.00000 0.08966 0.08941 -0.31155 D2 2.89073 -0.00032 0.00000 0.01289 0.01232 2.90305 D3 0.76434 0.00030 0.00000 0.01921 0.01898 0.78332 D4 2.84454 0.00375 0.00000 0.09121 0.09105 2.93559 D5 -0.14697 -0.00032 0.00000 0.01444 0.01396 -0.13300 D6 -2.27336 0.00029 0.00000 0.02076 0.02062 -2.25273 D7 -0.03528 -0.00032 0.00000 -0.01631 -0.01678 -0.05206 D8 -3.06800 -0.00037 0.00000 0.00360 0.00346 -3.06454 D9 3.00519 -0.00022 0.00000 -0.01796 -0.01852 2.98668 D10 -0.02753 -0.00027 0.00000 0.00196 0.00173 -0.02580 D11 2.33051 -0.00316 0.00000 -0.06411 -0.06379 2.26673 D12 -1.93083 -0.00340 0.00000 -0.07629 -0.07587 -2.00671 D13 0.16521 -0.00313 0.00000 -0.07314 -0.07302 0.09219 D14 -0.95762 0.00095 0.00000 0.01268 0.01236 -0.94526 D15 1.06422 0.00071 0.00000 0.00051 0.00027 1.06449 D16 -3.12292 0.00098 0.00000 0.00365 0.00312 -3.11980 D17 0.91234 0.00110 0.00000 0.02360 0.02331 0.93565 D18 2.93418 0.00086 0.00000 0.01143 0.01122 2.94540 D19 -1.25297 0.00114 0.00000 0.01457 0.01407 -1.23889 D20 -0.48316 -0.00065 0.00000 -0.02049 -0.02108 -0.50424 D21 -2.67989 -0.00114 0.00000 -0.03479 -0.03486 -2.71476 D22 1.43088 -0.00142 0.00000 -0.01441 -0.01579 1.41509 D23 1.67275 -0.00143 0.00000 0.00087 0.00136 1.67411 D24 -0.52398 -0.00192 0.00000 -0.01344 -0.01242 -0.53640 D25 -2.69640 -0.00219 0.00000 0.00695 0.00665 -2.68975 D26 -2.67740 -0.00136 0.00000 -0.01801 -0.01811 -2.69551 D27 1.40905 -0.00185 0.00000 -0.03232 -0.03189 1.37716 D28 -0.76337 -0.00212 0.00000 -0.01193 -0.01282 -0.77618 D29 0.64556 -0.00282 0.00000 -0.05297 -0.05285 0.59271 D30 -2.60557 -0.00272 0.00000 -0.07274 -0.07291 -2.67848 D31 2.90595 -0.00109 0.00000 -0.04694 -0.04680 2.85915 D32 -0.34518 -0.00099 0.00000 -0.06671 -0.06685 -0.41203 D33 -1.47275 -0.00082 0.00000 -0.04145 -0.04129 -1.51404 D34 1.55931 -0.00071 0.00000 -0.06122 -0.06134 1.49796 D35 -0.83942 0.00026 0.00000 0.05758 0.05822 -0.78120 D36 -3.03185 0.00063 0.00000 0.06696 0.06739 -2.96446 D37 1.21755 0.00124 0.00000 0.07151 0.07189 1.28944 D38 -3.14032 0.00030 0.00000 0.06194 0.06224 -3.07807 D39 0.95044 0.00068 0.00000 0.07133 0.07142 1.02186 D40 -1.08335 0.00128 0.00000 0.07587 0.07591 -1.00743 D41 1.23450 0.00014 0.00000 0.05605 0.05622 1.29072 D42 -0.95793 0.00051 0.00000 0.06543 0.06539 -0.89254 D43 -2.99172 0.00112 0.00000 0.06998 0.06989 -2.92183 D44 -2.46469 0.00164 0.00000 -0.00147 -0.00180 -2.46649 D45 1.61837 0.00250 0.00000 0.00311 0.00288 1.62125 D46 -0.39324 0.00228 0.00000 0.00928 0.00926 -0.38398 D47 1.67886 -0.00085 0.00000 -0.01945 -0.01934 1.65952 D48 -0.52127 0.00001 0.00000 -0.01487 -0.01466 -0.53593 D49 -2.53288 -0.00021 0.00000 -0.00870 -0.00828 -2.54116 D50 -0.36238 -0.00082 0.00000 -0.01806 -0.01814 -0.38052 D51 -2.56251 0.00004 0.00000 -0.01347 -0.01346 -2.57597 D52 1.70907 -0.00018 0.00000 -0.00731 -0.00708 1.70199 D53 0.44642 -0.00077 0.00000 -0.00410 -0.00394 0.44248 D54 2.63944 -0.00084 0.00000 -0.01365 -0.01345 2.62600 D55 -1.58960 -0.00176 0.00000 -0.01969 -0.01944 -1.60904 D56 -1.70026 -0.00061 0.00000 -0.01102 -0.01105 -1.71131 D57 0.49276 -0.00068 0.00000 -0.02056 -0.02055 0.47221 D58 2.54690 -0.00160 0.00000 -0.02661 -0.02654 2.52035 D59 2.53836 -0.00030 0.00000 0.00041 0.00031 2.53867 D60 -1.55180 -0.00037 0.00000 -0.00914 -0.00920 -1.56100 D61 0.50233 -0.00129 0.00000 -0.01518 -0.01519 0.48715 D62 -0.51363 0.00121 0.00000 0.02685 0.02688 -0.48675 D63 1.44539 -0.00177 0.00000 -0.06061 -0.06127 1.38412 D64 -2.04878 0.00100 0.00000 0.04214 0.04225 -2.00653 D65 -2.50875 0.00107 0.00000 0.02589 0.02600 -2.48275 D66 -0.54973 -0.00190 0.00000 -0.06158 -0.06215 -0.61188 D67 2.23929 0.00087 0.00000 0.04117 0.04137 2.28066 D68 1.54617 0.00149 0.00000 0.02565 0.02569 1.57186 D69 -2.77799 -0.00149 0.00000 -0.06181 -0.06247 -2.84046 D70 0.01102 0.00129 0.00000 0.04094 0.04106 0.05208 D71 -0.92640 -0.00122 0.00000 -0.08048 -0.08070 -1.00710 D72 2.19112 -0.00166 0.00000 -0.07875 -0.07914 2.11198 D73 0.96244 -0.00042 0.00000 -0.05962 -0.05962 0.90281 D74 -2.20323 -0.00085 0.00000 -0.05789 -0.05806 -2.26129 D75 -3.04287 -0.00170 0.00000 -0.06267 -0.06254 -3.10542 D76 0.07465 -0.00213 0.00000 -0.06093 -0.06098 0.01367 D77 1.48012 -0.00158 0.00000 0.00797 0.00824 1.48836 D78 -1.62501 -0.00233 0.00000 -0.01394 -0.01389 -1.63889 D79 3.01510 0.00073 0.00000 0.01288 0.01298 3.02809 D80 -0.09002 -0.00002 0.00000 -0.00903 -0.00914 -0.09916 D81 -0.47360 0.00325 0.00000 0.11940 0.11901 -0.35459 D82 2.70446 0.00251 0.00000 0.09749 0.09689 2.80134 D83 -0.13015 0.00199 0.00000 0.05669 0.05670 -0.07345 D84 2.99132 0.00168 0.00000 0.05825 0.05812 3.04944 D85 0.13616 -0.00108 0.00000 -0.03060 -0.03070 0.10546 D86 -2.97800 -0.00170 0.00000 -0.04746 -0.04749 -3.02549 Item Value Threshold Converged? Maximum Force 0.038243 0.000450 NO RMS Force 0.003500 0.000300 NO Maximum Displacement 0.192072 0.001800 NO RMS Displacement 0.039864 0.001200 NO Predicted change in Energy=-9.103990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699350 1.053381 -0.437493 2 6 0 0.536896 0.494859 -0.719380 3 6 0 0.318482 3.282371 -0.397388 4 6 0 -0.827626 2.457840 -0.304591 5 1 0 -1.574117 0.420268 -0.215688 6 1 0 -1.797836 2.892083 -0.008288 7 6 0 1.658823 1.289719 -1.266372 8 1 0 2.577368 1.098393 -0.648087 9 1 0 1.887020 0.905248 -2.301278 10 6 0 1.362909 2.779824 -1.364210 11 1 0 2.307688 3.369095 -1.253336 12 1 0 0.950440 2.980898 -2.392914 13 1 0 0.101547 4.367600 -0.565345 14 1 0 0.703000 -0.588942 -0.606051 15 6 0 1.014824 3.353140 1.258681 16 1 0 1.323456 4.422580 1.269142 17 6 0 2.002376 2.368219 1.470630 18 1 0 3.031397 2.423713 1.132980 19 6 0 -0.072576 3.010946 2.273430 20 6 0 1.556608 1.433478 2.476861 21 8 0 1.944154 0.378979 2.961803 22 8 0 -1.166932 3.503966 2.513781 23 8 0 0.311884 1.905721 3.013808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385536 0.000000 3 C 2.450711 2.814534 0.000000 4 C 1.416553 2.426368 1.414930 0.000000 5 H 1.102382 2.171553 3.436070 2.171831 0.000000 6 H 2.184425 3.421009 2.186899 1.103480 2.490569 7 C 2.510752 1.479771 2.553881 2.910663 3.508815 8 H 3.283787 2.129052 3.152011 3.682400 4.228670 9 H 3.191386 2.119825 3.425758 3.710338 4.069934 10 C 2.844700 2.513795 1.509346 2.454570 3.938620 11 H 3.882062 3.417900 2.167281 3.400103 4.984045 12 H 3.203248 3.025248 2.114801 2.792169 4.203633 13 H 3.412012 3.900176 1.119372 2.139752 4.302504 14 H 2.166154 1.102297 3.895954 3.422948 2.521140 15 C 3.332310 3.508690 1.797905 2.576820 4.180684 16 H 4.284372 4.472123 2.255520 3.311192 5.159375 17 C 3.559362 3.233149 2.675941 3.341908 4.407889 18 H 4.273484 3.657082 3.230979 4.118232 5.200332 19 C 3.402059 3.957152 2.712907 2.742666 3.893834 20 C 3.705034 3.483787 3.634923 3.803993 4.251806 21 O 4.358686 3.942703 4.728282 4.761696 4.740926 22 O 3.864456 4.734034 3.275739 3.025347 4.138236 23 O 3.696019 3.997231 3.678514 3.551773 4.024080 6 7 8 9 10 6 H 0.000000 7 C 4.012335 0.000000 8 H 4.771695 1.123657 0.000000 9 H 4.773204 1.127352 1.801922 0.000000 10 C 3.441138 1.522350 2.194300 2.160283 0.000000 11 H 4.316597 2.178302 2.365405 2.710292 1.118991 12 H 3.639691 2.151973 3.038937 2.279014 1.126407 13 H 2.468829 3.519928 4.101737 4.264886 2.179507 14 H 4.327705 2.208844 2.522325 2.551137 3.515519 15 C 3.119108 3.323903 3.340837 4.407517 2.707289 16 H 3.703608 4.044270 4.037113 5.043523 3.103989 17 C 4.111355 2.961819 2.536146 4.047330 2.935074 18 H 4.984311 2.987773 2.266013 3.925488 3.024339 19 C 2.863021 4.300065 4.383528 5.403881 3.917456 20 C 4.422193 3.747387 3.304472 4.818590 4.074800 21 O 5.398112 4.334550 3.734946 5.289635 4.981595 22 O 2.670819 5.213189 5.459302 6.266159 4.686501 23 O 3.815350 4.529199 4.381059 5.633129 4.586475 11 12 13 14 15 11 H 0.000000 12 H 1.814237 0.000000 13 H 2.517419 2.446134 0.000000 14 H 4.319729 3.999733 4.993066 0.000000 15 C 2.825240 3.671084 2.278217 4.372010 0.000000 16 H 2.905415 3.953257 2.204864 5.386712 1.113133 17 C 2.918041 4.050793 3.428683 3.840024 1.410763 18 H 2.666834 4.131920 3.904744 4.185900 2.224006 19 C 4.269895 4.777262 3.151106 4.674625 1.526188 20 C 4.269087 5.145548 4.470044 3.784597 2.337220 21 O 5.180767 6.035764 5.634276 3.899605 3.551044 22 O 5.126631 5.369592 3.440337 5.475572 2.521524 23 O 4.932871 5.549451 4.349187 4.413581 2.381096 16 17 18 19 20 16 H 0.000000 17 C 2.172999 0.000000 18 H 2.632692 1.084423 0.000000 19 C 2.224907 2.315817 3.358588 0.000000 20 C 3.232286 1.443936 2.227462 2.276846 0.000000 21 O 4.427310 2.486778 2.950870 3.386489 1.223654 22 O 2.931725 3.524570 4.549673 1.224113 3.421396 23 O 3.225169 2.335180 3.346876 1.384735 1.435501 21 22 23 21 O 0.000000 22 O 4.432282 0.000000 23 O 2.235609 2.234124 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 -1.305725 0.277434 1.661084 2 6 0 -1.666859 -0.965565 1.166872 3 6 0 -1.162535 1.143873 -0.626877 4 6 0 -1.080217 1.355088 0.769776 5 1 0 -1.092555 0.425345 2.732498 6 1 0 -0.722176 2.322421 1.161875 7 6 0 -2.203161 -1.148990 -0.200044 8 1 0 -1.631880 -1.971917 -0.709000 9 1 0 -3.267791 -1.509143 -0.111875 10 6 0 -2.196315 0.123150 -1.036204 11 1 0 -2.082982 -0.128321 -2.120667 12 1 0 -3.194690 0.627208 -0.902169 13 1 0 -1.253945 2.078152 -1.236598 14 1 0 -1.627998 -1.859373 1.810810 15 6 0 0.468335 0.589815 -1.142381 16 1 0 0.534802 1.132066 -2.112231 17 6 0 0.581954 -0.816337 -1.151279 18 1 0 0.211329 -1.474285 -1.929556 19 6 0 1.498366 1.037554 -0.109029 20 6 0 1.542943 -1.238294 -0.159613 21 8 0 1.946241 -2.292578 0.312789 22 8 0 1.808806 2.137541 0.329273 23 8 0 2.153349 -0.068528 0.405823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1742551 0.8108503 0.6538447 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5983095917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.274719696130E-01 A.U. after 15 cycles Convg = 0.7436D-08 -V/T = 0.9994 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 0.022697468 -0.005579142 -0.000621165 2 6 -0.023001531 0.012145873 0.001477613 3 6 -0.003011244 0.000438114 -0.002828011 4 6 0.004199369 -0.005378032 0.003324917 5 1 0.001854107 -0.000203935 0.000419075 6 1 0.000549814 -0.000605677 0.001121625 7 6 -0.002015317 0.001216319 0.001606714 8 1 0.000408597 0.000691695 -0.000185509 9 1 0.000150588 -0.000680921 0.000165202 10 6 0.000918298 -0.001322995 0.002573802 11 1 0.000635572 -0.000748272 0.001354443 12 1 0.001986477 0.001503052 -0.000793733 13 1 0.000778835 -0.001585850 0.002812811 14 1 -0.000542087 0.000567885 -0.000885895 15 6 -0.002877881 0.004927992 0.001093263 16 1 -0.002881346 -0.001173835 -0.005461881 17 6 0.005107277 0.003896631 0.002040834 18 1 0.000171112 -0.004172534 -0.004715853 19 6 -0.003847256 0.002494813 -0.004977570 20 6 -0.003407952 -0.005672161 0.001975565 21 8 0.000156064 0.002163535 0.000641086 22 8 0.002475251 0.000599501 0.001144553 23 8 -0.000504216 -0.003522055 -0.001281888 ------------------------------------------------------------------- Cartesian Forces: Max 0.023001531 RMS 0.004853822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024437373 RMS 0.002508444 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07274 -0.00221 -0.00097 0.00241 0.00450 Eigenvalues --- 0.00757 0.01007 0.01234 0.01303 0.01828 Eigenvalues --- 0.01888 0.02183 0.02339 0.02551 0.02711 Eigenvalues --- 0.02780 0.02980 0.03104 0.03314 0.03527 Eigenvalues --- 0.03774 0.03834 0.03938 0.04194 0.04360 Eigenvalues --- 0.04574 0.05549 0.06327 0.06510 0.07223 Eigenvalues --- 0.07672 0.08945 0.09737 0.10172 0.10429 Eigenvalues --- 0.11368 0.12573 0.15110 0.15743 0.19843 Eigenvalues --- 0.20864 0.23309 0.27883 0.28963 0.31261 Eigenvalues --- 0.32334 0.34839 0.37552 0.38802 0.39862 Eigenvalues --- 0.39962 0.40041 0.40364 0.40548 0.40661 Eigenvalues --- 0.41918 0.43620 0.44075 0.47261 0.50630 Eigenvalues --- 0.65890 0.94640 0.95534 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.76199 0.44190 -0.19578 0.10869 -0.10468 D74 D65 R7 D6 D73 1 -0.09621 0.09341 -0.09064 0.06845 -0.06777 RFO step: Lambda0=1.407211536D-06 Lambda=-1.19669837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05507617 RMS(Int)= 0.00148829 Iteration 2 RMS(Cart)= 0.00202271 RMS(Int)= 0.00061553 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00061553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61828 -0.02444 0.00000 -0.03958 -0.03883 2.57945 R2 2.67690 -0.00334 0.00000 -0.00220 -0.00139 2.67551 R3 2.08320 -0.00127 0.00000 0.00070 0.00070 2.08390 R4 2.79636 -0.00009 0.00000 -0.00334 -0.00287 2.79349 R5 2.08304 -0.00073 0.00000 0.00253 0.00253 2.08557 R6 6.10977 -0.00399 0.00000 0.20637 0.20520 6.31496 R7 2.67383 -0.00323 0.00000 -0.00398 -0.00387 2.66996 R8 2.85225 -0.00168 0.00000 0.00373 0.00358 2.85583 R9 2.11531 -0.00211 0.00000 0.00015 0.00015 2.11545 R10 3.39755 -0.00781 0.00000 -0.15436 -0.15354 3.24400 R11 2.08528 -0.00042 0.00000 0.00143 0.00143 2.08670 R12 2.12340 0.00011 0.00000 0.00247 0.00247 2.12587 R13 2.13039 0.00011 0.00000 0.00117 0.00117 2.13155 R14 2.87682 -0.00250 0.00000 -0.00153 -0.00125 2.87557 R15 2.11459 0.00028 0.00000 0.00294 0.00294 2.11752 R16 2.12860 0.00027 0.00000 -0.00053 -0.00053 2.12807 R17 2.10352 -0.00198 0.00000 -0.00220 -0.00220 2.10132 R18 2.66596 0.00317 0.00000 0.01096 0.01089 2.67685 R19 2.88408 -0.00149 0.00000 -0.00498 -0.00516 2.87892 R20 2.04926 0.00142 0.00000 -0.00164 -0.00164 2.04762 R21 2.72864 0.00460 0.00000 0.00854 0.00899 2.73763 R22 2.31324 -0.00175 0.00000 -0.00025 -0.00025 2.31299 R23 2.61677 0.00249 0.00000 0.00539 0.00485 2.62162 R24 2.31237 -0.00156 0.00000 -0.00001 -0.00001 2.31236 R25 2.71270 -0.00029 0.00000 -0.00148 -0.00166 2.71105 A1 2.09388 0.00362 0.00000 0.01596 0.01583 2.10971 A2 2.11466 -0.00301 0.00000 -0.00752 -0.00751 2.10715 A3 2.06994 -0.00057 0.00000 -0.00666 -0.00669 2.06325 A4 2.13549 0.00175 0.00000 0.00704 0.00409 2.13959 A5 2.10584 -0.00120 0.00000 -0.01858 -0.01723 2.08861 A6 1.60385 -0.00058 0.00000 -0.06639 -0.06541 1.53844 A7 2.03968 -0.00045 0.00000 0.01494 0.01520 2.05488 A8 1.15435 -0.00001 0.00000 -0.03159 -0.03056 1.12380 A9 2.01724 0.00025 0.00000 0.06834 0.06745 2.08469 A10 1.99160 -0.00082 0.00000 0.01645 0.01500 2.00659 A11 2.00184 0.00247 0.00000 -0.00553 -0.00511 1.99673 A12 1.85069 -0.00197 0.00000 -0.00049 0.00023 1.85092 A13 1.93991 0.00053 0.00000 0.00037 0.00077 1.94069 A14 1.91253 0.00198 0.00000 0.00074 0.00133 1.91387 A15 1.74681 -0.00248 0.00000 -0.01570 -0.01648 1.73033 A16 2.09238 -0.00029 0.00000 0.00757 0.00694 2.09933 A17 2.08860 -0.00004 0.00000 -0.00324 -0.00283 2.08577 A18 2.09494 0.00036 0.00000 -0.00476 -0.00450 2.09044 A19 1.90173 0.00019 0.00000 -0.00328 -0.00332 1.89841 A20 1.88558 0.00012 0.00000 -0.00071 -0.00082 1.88476 A21 1.98467 -0.00019 0.00000 0.01239 0.01249 1.99716 A22 1.85624 -0.00014 0.00000 -0.00615 -0.00612 1.85012 A23 1.94006 0.00015 0.00000 -0.00958 -0.00959 1.93046 A24 1.89037 -0.00013 0.00000 0.00643 0.00634 1.89671 A25 2.00341 -0.00221 0.00000 0.00272 0.00213 2.00553 A26 1.92350 0.00064 0.00000 -0.00945 -0.00930 1.91420 A27 1.84645 0.00119 0.00000 0.01208 0.01211 1.85855 A28 1.92300 0.00136 0.00000 -0.01099 -0.01080 1.91220 A29 1.88031 -0.00036 0.00000 0.00981 0.00978 1.89009 A30 1.88142 -0.00062 0.00000 -0.00294 -0.00293 1.87849 A31 1.72527 -0.00189 0.00000 -0.01955 -0.01971 1.70556 A32 1.96278 -0.00074 0.00000 0.02128 0.02118 1.98396 A33 1.90462 -0.00067 0.00000 -0.02594 -0.02580 1.87882 A34 2.06604 0.00189 0.00000 0.01191 0.01205 2.07809 A35 1.98965 0.00038 0.00000 0.00652 0.00592 1.99557 A36 1.81556 0.00071 0.00000 0.00263 0.00278 1.81834 A37 1.55626 -0.00207 0.00000 -0.03150 -0.03307 1.52319 A38 1.82229 -0.00004 0.00000 -0.05655 -0.05522 1.76708 A39 1.52779 -0.00070 0.00000 -0.01508 -0.01474 1.51305 A40 2.19167 0.00118 0.00000 0.01538 0.01256 2.20423 A41 1.91829 -0.00124 0.00000 -0.00592 -0.00710 1.91119 A42 2.14486 0.00070 0.00000 0.01748 0.01511 2.15997 A43 2.31477 -0.00009 0.00000 -0.00319 -0.00296 2.31180 A44 1.91414 0.00032 0.00000 0.00165 0.00113 1.91527 A45 2.05408 -0.00024 0.00000 0.00177 0.00200 2.05608 A46 2.39833 0.00048 0.00000 -0.00273 -0.00299 2.39534 A47 1.89166 -0.00046 0.00000 0.00232 0.00278 1.89444 A48 1.99312 -0.00003 0.00000 0.00054 0.00028 1.99340 A49 1.87897 0.00066 0.00000 0.00218 0.00142 1.88039 D1 -0.31155 0.00181 0.00000 0.09279 0.09298 -0.21857 D2 2.90305 0.00032 0.00000 0.03519 0.03614 2.93919 D3 0.78332 0.00090 0.00000 0.00607 0.00559 0.78891 D4 2.93559 0.00136 0.00000 0.07328 0.07316 3.00875 D5 -0.13300 -0.00013 0.00000 0.01568 0.01632 -0.11668 D6 -2.25273 0.00045 0.00000 -0.01344 -0.01423 -2.26696 D7 -0.05206 0.00002 0.00000 -0.02230 -0.02257 -0.07463 D8 -3.06454 -0.00035 0.00000 -0.01817 -0.01881 -3.08334 D9 2.98668 0.00031 0.00000 -0.00338 -0.00334 2.98334 D10 -0.02580 -0.00006 0.00000 0.00075 0.00043 -0.02537 D11 2.26673 -0.00170 0.00000 -0.08030 -0.08042 2.18631 D12 -2.00671 -0.00170 0.00000 -0.08963 -0.08977 -2.09648 D13 0.09219 -0.00191 0.00000 -0.07416 -0.07427 0.01792 D14 -0.94526 -0.00029 0.00000 -0.02607 -0.02589 -0.97115 D15 1.06449 -0.00030 0.00000 -0.03540 -0.03524 1.02925 D16 -3.11980 -0.00050 0.00000 -0.01993 -0.01974 -3.13954 D17 0.93565 0.00014 0.00000 0.03644 0.03638 0.97203 D18 2.94540 0.00013 0.00000 0.02710 0.02703 2.97244 D19 -1.23889 -0.00007 0.00000 0.04257 0.04254 -1.19636 D20 -0.50424 -0.00126 0.00000 -0.05406 -0.05467 -0.55891 D21 -2.71476 -0.00185 0.00000 -0.05062 -0.05186 -2.76662 D22 1.41509 -0.00238 0.00000 -0.05792 -0.05889 1.35620 D23 1.67411 0.00100 0.00000 -0.00346 -0.00221 1.67190 D24 -0.53640 0.00041 0.00000 -0.00002 0.00059 -0.53581 D25 -2.68975 -0.00012 0.00000 -0.00731 -0.00643 -2.69618 D26 -2.69551 0.00040 0.00000 -0.01780 -0.01706 -2.71257 D27 1.37716 -0.00019 0.00000 -0.01436 -0.01426 1.36290 D28 -0.77618 -0.00072 0.00000 -0.02165 -0.02128 -0.79746 D29 0.59271 -0.00184 0.00000 -0.05528 -0.05570 0.53701 D30 -2.67848 -0.00150 0.00000 -0.05930 -0.05935 -2.73783 D31 2.85915 0.00052 0.00000 -0.04409 -0.04483 2.81432 D32 -0.41203 0.00086 0.00000 -0.04811 -0.04848 -0.46051 D33 -1.51404 -0.00246 0.00000 -0.06573 -0.06669 -1.58073 D34 1.49796 -0.00212 0.00000 -0.06976 -0.07034 1.42763 D35 -0.78120 0.00371 0.00000 0.07414 0.07400 -0.70720 D36 -2.96446 0.00306 0.00000 0.09461 0.09439 -2.87007 D37 1.28944 0.00282 0.00000 0.09612 0.09588 1.38532 D38 -3.07807 0.00044 0.00000 0.06664 0.06669 -3.01138 D39 1.02186 -0.00021 0.00000 0.08711 0.08708 1.10894 D40 -1.00743 -0.00045 0.00000 0.08862 0.08857 -0.91886 D41 1.29072 0.00206 0.00000 0.08474 0.08517 1.37589 D42 -0.89254 0.00141 0.00000 0.10520 0.10556 -0.78698 D43 -2.92183 0.00117 0.00000 0.10671 0.10705 -2.81478 D44 -2.46649 -0.00127 0.00000 0.00778 0.00696 -2.45953 D45 1.62125 -0.00198 0.00000 -0.00463 -0.00533 1.61592 D46 -0.38398 -0.00201 0.00000 -0.00407 -0.00459 -0.38857 D47 1.65952 -0.00021 0.00000 -0.01224 -0.01218 1.64733 D48 -0.53593 -0.00092 0.00000 -0.02465 -0.02447 -0.56040 D49 -2.54116 -0.00096 0.00000 -0.02409 -0.02373 -2.56489 D50 -0.38052 -0.00034 0.00000 -0.00526 -0.00556 -0.38608 D51 -2.57597 -0.00105 0.00000 -0.01767 -0.01785 -2.59382 D52 1.70199 -0.00109 0.00000 -0.01711 -0.01711 1.68488 D53 0.44248 -0.00044 0.00000 -0.00869 -0.00883 0.43365 D54 2.62600 -0.00017 0.00000 -0.02834 -0.02842 2.59758 D55 -1.60904 -0.00037 0.00000 -0.03224 -0.03228 -1.64132 D56 -1.71131 -0.00067 0.00000 -0.00619 -0.00626 -1.71757 D57 0.47221 -0.00040 0.00000 -0.02585 -0.02585 0.44636 D58 2.52035 -0.00059 0.00000 -0.02974 -0.02971 2.49064 D59 2.53867 -0.00051 0.00000 0.00280 0.00278 2.54145 D60 -1.56100 -0.00024 0.00000 -0.01685 -0.01681 -1.57781 D61 0.48715 -0.00043 0.00000 -0.02074 -0.02068 0.46647 D62 -0.48675 -0.00075 0.00000 0.02368 0.02382 -0.46293 D63 1.38412 -0.00209 0.00000 -0.06709 -0.06749 1.31663 D64 -2.00653 0.00071 0.00000 0.05098 0.05105 -1.95548 D65 -2.48275 0.00103 0.00000 0.02485 0.02492 -2.45783 D66 -0.61188 -0.00032 0.00000 -0.06592 -0.06639 -0.67827 D67 2.28066 0.00248 0.00000 0.05214 0.05215 2.33281 D68 1.57186 -0.00149 0.00000 0.00500 0.00528 1.57713 D69 -2.84046 -0.00284 0.00000 -0.08577 -0.08603 -2.92649 D70 0.05208 -0.00004 0.00000 0.03230 0.03251 0.08459 D71 -1.00710 -0.00073 0.00000 -0.05546 -0.05548 -1.06258 D72 2.11198 -0.00077 0.00000 -0.04181 -0.04193 2.07005 D73 0.90281 -0.00322 0.00000 -0.09119 -0.09132 0.81149 D74 -2.26129 -0.00327 0.00000 -0.07754 -0.07778 -2.33907 D75 -3.10542 0.00007 0.00000 -0.06898 -0.06896 3.10881 D76 0.01367 0.00003 0.00000 -0.05534 -0.05542 -0.04175 D77 1.48836 0.00166 0.00000 0.05105 0.05189 1.54025 D78 -1.63889 0.00238 0.00000 0.03810 0.03915 -1.59975 D79 3.02809 -0.00073 0.00000 0.01234 0.01185 3.03994 D80 -0.09916 -0.00001 0.00000 -0.00061 -0.00090 -0.10006 D81 -0.35459 0.00208 0.00000 0.12640 0.12643 -0.22816 D82 2.80134 0.00280 0.00000 0.11345 0.11369 2.91503 D83 -0.07345 -0.00017 0.00000 0.05567 0.05554 -0.01791 D84 3.04944 -0.00020 0.00000 0.06693 0.06677 3.11621 D85 0.10546 0.00010 0.00000 -0.03508 -0.03468 0.07078 D86 -3.02549 0.00063 0.00000 -0.04465 -0.04413 -3.06963 Item Value Threshold Converged? Maximum Force 0.024437 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.257056 0.001800 NO RMS Displacement 0.055276 0.001200 NO Predicted change in Energy=-6.498715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676392 1.025006 -0.413397 2 6 0 0.512136 0.470044 -0.791033 3 6 0 0.332002 3.260520 -0.351486 4 6 0 -0.800036 2.423649 -0.231602 5 1 0 -1.541765 0.388386 -0.164576 6 1 0 -1.756337 2.842949 0.127582 7 6 0 1.645167 1.277797 -1.290033 8 1 0 2.554534 1.048531 -0.668721 9 1 0 1.887082 0.930147 -2.335467 10 6 0 1.383186 2.776393 -1.323331 11 1 0 2.342157 3.328884 -1.147974 12 1 0 1.016229 3.048309 -2.352684 13 1 0 0.092654 4.341120 -0.519366 14 1 0 0.643949 -0.624596 -0.742079 15 6 0 1.008365 3.372331 1.222340 16 1 0 1.286914 4.448334 1.189144 17 6 0 2.014384 2.408645 1.478827 18 1 0 3.030330 2.426294 1.102486 19 6 0 -0.091456 3.039069 2.222465 20 6 0 1.540470 1.467605 2.473089 21 8 0 1.933733 0.428777 2.986409 22 8 0 -1.171980 3.559781 2.466302 23 8 0 0.265112 1.915410 2.953801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364987 0.000000 3 C 2.453205 2.830619 0.000000 4 C 1.415817 2.418952 1.412882 0.000000 5 H 1.102755 2.148866 3.434399 2.167245 0.000000 6 H 2.182626 3.408885 2.182896 1.104237 2.481185 7 C 2.494400 1.478251 2.556651 2.900391 3.494888 8 H 3.241084 2.126264 3.151695 3.651734 4.179668 9 H 3.205425 2.118360 3.432942 3.725238 4.094297 10 C 2.852577 2.522165 1.511240 2.466325 3.949763 11 H 3.867699 3.413115 2.163282 3.395963 4.969754 12 H 3.274073 3.056193 2.125557 2.861470 4.290261 13 H 3.405771 3.903204 1.119450 2.134573 4.292006 14 H 2.138345 1.103634 3.917142 3.411374 2.477295 15 C 3.320238 3.566957 1.716653 2.506843 4.163007 16 H 4.259329 4.510896 2.167095 3.236237 5.130026 17 C 3.568647 3.341734 2.627955 3.293441 4.407768 18 H 4.242793 3.708589 3.176624 4.056044 5.163581 19 C 3.368438 4.005669 2.617935 2.627409 3.850648 20 C 3.666357 3.564701 3.557129 3.702342 4.197876 21 O 4.327462 4.036299 4.661100 4.669968 4.691421 22 O 3.868250 4.795096 3.208029 2.950902 4.137150 23 O 3.607946 4.021678 3.569135 3.397005 3.914191 6 7 8 9 10 6 H 0.000000 7 C 4.003694 0.000000 8 H 4.736839 1.124962 0.000000 9 H 4.795824 1.127970 1.799319 0.000000 10 C 3.459217 1.521688 2.187711 2.164938 0.000000 11 H 4.319818 2.170930 2.339829 2.714991 1.120545 12 H 3.725724 2.158589 3.033353 2.290260 1.126128 13 H 2.466136 3.519684 4.113916 4.260626 2.181789 14 H 4.305990 2.218511 2.540683 2.549802 3.528605 15 C 3.020318 3.332358 3.371468 4.403907 2.641225 16 H 3.600771 4.040665 4.076419 5.016048 3.019468 17 C 4.028997 3.013590 2.598776 4.092799 2.895814 18 H 4.902674 2.993638 2.293859 3.919820 2.953004 19 C 2.683063 4.295996 4.395733 5.397862 3.849186 20 C 4.273395 3.769360 3.327901 4.850898 4.018764 21 O 5.255257 4.369447 3.758919 5.345645 4.938447 22 O 2.514941 5.220519 5.479202 6.271349 4.637228 23 O 3.596401 4.507908 4.372139 5.619421 4.503913 11 12 13 14 15 11 H 0.000000 12 H 1.813321 0.000000 13 H 2.545591 2.425986 0.000000 14 H 4.321882 4.027763 5.001187 0.000000 15 C 2.720161 3.589687 2.193313 4.468464 0.000000 16 H 2.798005 3.818101 2.087285 5.466046 1.111969 17 C 2.802563 4.010731 3.379391 4.001383 1.416527 18 H 2.520480 4.047432 3.863535 4.290124 2.235551 19 C 4.167292 4.707340 3.040867 4.769884 1.523456 20 C 4.149598 5.105051 4.394092 3.939335 2.339976 21 O 5.066612 6.017448 5.566548 4.083475 3.554258 22 O 5.046331 5.317188 3.335266 5.576766 2.517237 23 O 4.810050 5.477812 4.239894 4.500520 2.381806 16 17 18 19 20 16 H 0.000000 17 C 2.184826 0.000000 18 H 2.671265 1.083554 0.000000 19 C 2.225687 2.320559 3.372742 0.000000 20 C 3.255388 1.448691 2.239938 2.279362 0.000000 21 O 4.450323 2.489816 2.956648 3.390962 1.223649 22 O 2.909779 3.528900 4.561161 1.223981 3.425584 23 O 3.251738 2.340679 3.366719 1.387300 1.434625 21 22 23 21 O 0.000000 22 O 4.440624 0.000000 23 O 2.235047 2.237598 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 -1.284523 0.270337 1.658257 2 6 0 -1.788009 -0.903235 1.176158 3 6 0 -1.056050 1.162233 -0.615624 4 6 0 -0.953875 1.333080 0.783164 5 1 0 -1.050031 0.385022 2.729672 6 1 0 -0.496597 2.251527 1.191442 7 6 0 -2.269655 -1.051797 -0.213509 8 1 0 -1.731132 -1.915343 -0.692907 9 1 0 -3.357807 -1.346399 -0.175430 10 6 0 -2.134016 0.202678 -1.064054 11 1 0 -1.961569 -0.085669 -2.133044 12 1 0 -3.106169 0.769060 -1.016146 13 1 0 -1.098047 2.118253 -1.196512 14 1 0 -1.859024 -1.781265 1.841011 15 6 0 0.477151 0.593166 -1.137501 16 1 0 0.537083 1.172595 -2.084679 17 6 0 0.572668 -0.819249 -1.187598 18 1 0 0.139313 -1.465036 -1.942085 19 6 0 1.502772 0.999628 -0.086877 20 6 0 1.492606 -1.278304 -0.166966 21 8 0 1.872554 -2.350701 0.283502 22 8 0 1.863375 2.089586 0.337489 23 8 0 2.092765 -0.133131 0.454756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1757990 0.8183958 0.6637389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0698982348 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.312350188681E-01 A.U. after 15 cycles Convg = 0.5845D-08 -V/T = 0.9993 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 0.001173009 0.001280710 0.001708073 2 6 -0.003637638 0.003856762 0.002123723 3 6 0.004529779 0.002536778 -0.002261705 4 6 -0.003981650 -0.008782325 -0.000092757 5 1 0.000179703 -0.000142845 0.000258830 6 1 -0.000250956 -0.000352492 -0.000261791 7 6 0.000272728 -0.000730624 -0.001186815 8 1 -0.000029368 0.000392483 0.000394869 9 1 -0.000016796 0.000171007 0.000220359 10 6 0.000242571 -0.000980222 -0.000111154 11 1 0.000229613 -0.000418611 0.000666972 12 1 0.001399188 0.000627533 -0.000029698 13 1 -0.001803426 0.000224922 -0.002564446 14 1 0.001623698 0.000728689 -0.002529809 15 6 -0.001860567 0.004246230 -0.001696278 16 1 0.001750948 0.000933939 0.001626001 17 6 0.000321652 -0.002757981 0.004008847 18 1 -0.000014134 -0.002673871 -0.001873281 19 6 -0.000697859 -0.000533779 0.003400081 20 6 0.000976159 0.000962548 -0.001633892 21 8 -0.000126723 0.000836707 0.000484294 22 8 0.000846630 0.000250667 0.001586848 23 8 -0.001126562 0.000323776 -0.002237271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008782325 RMS 0.002024478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006763506 RMS 0.001121942 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07273 -0.00162 -0.00048 0.00238 0.00494 Eigenvalues --- 0.00764 0.01013 0.01243 0.01358 0.01826 Eigenvalues --- 0.01876 0.02158 0.02331 0.02540 0.02699 Eigenvalues --- 0.02852 0.02987 0.03082 0.03330 0.03495 Eigenvalues --- 0.03776 0.03911 0.03941 0.04094 0.04454 Eigenvalues --- 0.04594 0.06026 0.06417 0.06501 0.07217 Eigenvalues --- 0.07486 0.08838 0.09740 0.10153 0.10470 Eigenvalues --- 0.11310 0.12432 0.15088 0.15620 0.19808 Eigenvalues --- 0.20855 0.23276 0.27828 0.28828 0.31217 Eigenvalues --- 0.32319 0.34687 0.37830 0.38799 0.39862 Eigenvalues --- 0.39965 0.40041 0.40370 0.40543 0.40742 Eigenvalues --- 0.41897 0.43994 0.44138 0.47329 0.50612 Eigenvalues --- 0.65495 0.94636 0.95531 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.75383 0.45548 -0.19668 0.11189 -0.10218 D74 D65 R7 D73 A31 1 -0.10168 0.09355 -0.09035 -0.07433 -0.06581 RFO step: Lambda0=4.354809850D-05 Lambda=-6.85289803D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.05260790 RMS(Int)= 0.00366186 Iteration 2 RMS(Cart)= 0.00605884 RMS(Int)= 0.00033127 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00033122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57945 -0.00196 0.00000 -0.01102 -0.01148 2.56797 R2 2.67551 -0.00368 0.00000 -0.00373 -0.00390 2.67161 R3 2.08390 0.00000 0.00000 0.00035 0.00035 2.08426 R4 2.79349 0.00037 0.00000 0.00086 0.00131 2.79480 R5 2.08557 -0.00064 0.00000 0.00021 0.00021 2.08578 R6 6.31496 -0.00110 0.00000 -0.24656 -0.24689 6.06807 R7 2.66996 0.00676 0.00000 -0.00121 -0.00093 2.66903 R8 2.85583 0.00044 0.00000 -0.01646 -0.01669 2.83914 R9 2.11545 0.00099 0.00000 -0.00186 -0.00186 2.11360 R10 3.24400 0.00417 0.00000 0.10700 0.10719 3.35119 R11 2.08670 0.00000 0.00000 -0.00037 -0.00037 2.08634 R12 2.12587 0.00011 0.00000 -0.00017 -0.00017 2.12570 R13 2.13155 -0.00026 0.00000 -0.00126 -0.00126 2.13029 R14 2.87557 -0.00123 0.00000 -0.00481 -0.00468 2.87090 R15 2.11752 0.00009 0.00000 0.00124 0.00124 2.11877 R16 2.12807 -0.00028 0.00000 -0.00031 -0.00031 2.12776 R17 2.10132 0.00129 0.00000 -0.00348 -0.00348 2.09784 R18 2.67685 0.00319 0.00000 -0.00292 -0.00253 2.67432 R19 2.87892 0.00234 0.00000 -0.00477 -0.00492 2.87399 R20 2.04762 0.00059 0.00000 0.00066 0.00066 2.04828 R21 2.73763 -0.00218 0.00000 0.00087 0.00099 2.73862 R22 2.31299 -0.00032 0.00000 -0.00056 -0.00056 2.31243 R23 2.62162 -0.00163 0.00000 -0.00062 -0.00065 2.62097 R24 2.31236 -0.00055 0.00000 -0.00085 -0.00085 2.31151 R25 2.71105 0.00023 0.00000 -0.00736 -0.00722 2.70383 A1 2.10971 0.00008 0.00000 -0.00579 -0.00590 2.10380 A2 2.10715 -0.00019 0.00000 0.00104 0.00101 2.10816 A3 2.06325 0.00016 0.00000 0.00349 0.00348 2.06674 A4 2.13959 0.00183 0.00000 0.01188 0.01139 2.15098 A5 2.08861 -0.00032 0.00000 0.00957 0.00965 2.09826 A6 1.53844 0.00169 0.00000 0.00586 0.00507 1.54351 A7 2.05488 -0.00151 0.00000 -0.02190 -0.02198 2.03291 A8 1.12380 -0.00046 0.00000 0.03735 0.03785 1.16165 A9 2.08469 -0.00054 0.00000 -0.01624 -0.01584 2.06885 A10 2.00659 -0.00047 0.00000 0.01429 0.01398 2.02057 A11 1.99673 0.00027 0.00000 0.00713 0.00675 2.00349 A12 1.85092 0.00043 0.00000 -0.03280 -0.03247 1.81845 A13 1.94069 -0.00029 0.00000 0.00418 0.00432 1.94501 A14 1.91387 -0.00055 0.00000 -0.01202 -0.01252 1.90135 A15 1.73033 0.00079 0.00000 0.01515 0.01541 1.74574 A16 2.09933 -0.00047 0.00000 -0.00623 -0.00568 2.09364 A17 2.08577 -0.00014 0.00000 -0.00042 -0.00091 2.08486 A18 2.09044 0.00064 0.00000 0.00349 0.00309 2.09353 A19 1.89841 -0.00012 0.00000 -0.00165 -0.00161 1.89680 A20 1.88476 0.00042 0.00000 0.00769 0.00735 1.89212 A21 1.99716 -0.00021 0.00000 -0.00530 -0.00482 1.99233 A22 1.85012 0.00010 0.00000 -0.00345 -0.00337 1.84674 A23 1.93046 0.00026 0.00000 0.00187 0.00151 1.93198 A24 1.89671 -0.00043 0.00000 0.00110 0.00117 1.89788 A25 2.00553 -0.00021 0.00000 -0.00016 -0.00060 2.00493 A26 1.91420 -0.00009 0.00000 0.00470 0.00464 1.91884 A27 1.85855 0.00057 0.00000 -0.00235 -0.00205 1.85651 A28 1.91220 0.00054 0.00000 -0.00719 -0.00697 1.90523 A29 1.89009 -0.00060 0.00000 0.00880 0.00885 1.89894 A30 1.87849 -0.00023 0.00000 -0.00382 -0.00387 1.87462 A31 1.70556 0.00136 0.00000 -0.00515 -0.00479 1.70077 A32 1.98396 -0.00215 0.00000 -0.03919 -0.03878 1.94519 A33 1.87882 0.00248 0.00000 0.02076 0.02000 1.89882 A34 2.07809 0.00006 0.00000 0.02203 0.02142 2.09951 A35 1.99557 -0.00046 0.00000 0.00767 0.00763 2.00320 A36 1.81834 -0.00095 0.00000 -0.00666 -0.00637 1.81197 A37 1.52319 0.00082 0.00000 0.06485 0.06473 1.58792 A38 1.76708 -0.00180 0.00000 -0.06394 -0.06491 1.70217 A39 1.51305 0.00090 0.00000 0.00487 0.00512 1.51817 A40 2.20423 0.00038 0.00000 0.01285 0.01399 2.21822 A41 1.91119 -0.00003 0.00000 0.00678 0.00619 1.91738 A42 2.15997 -0.00031 0.00000 -0.01916 -0.01973 2.14024 A43 2.31180 0.00119 0.00000 0.00295 0.00317 2.31497 A44 1.91527 -0.00053 0.00000 0.00415 0.00369 1.91896 A45 2.05608 -0.00067 0.00000 -0.00704 -0.00682 2.04925 A46 2.39534 0.00021 0.00000 0.00067 0.00069 2.39603 A47 1.89444 0.00036 0.00000 -0.00351 -0.00357 1.89088 A48 1.99340 -0.00058 0.00000 0.00285 0.00287 1.99627 A49 1.88039 0.00112 0.00000 0.00132 0.00104 1.88142 D1 -0.21857 0.00084 0.00000 -0.00116 -0.00149 -0.22005 D2 2.93919 0.00111 0.00000 0.03304 0.03304 2.97223 D3 0.78891 0.00076 0.00000 0.04545 0.04546 0.83436 D4 3.00875 0.00013 0.00000 0.01620 0.01607 3.02482 D5 -0.11668 0.00039 0.00000 0.05040 0.05060 -0.06608 D6 -2.26696 0.00004 0.00000 0.06281 0.06301 -2.20395 D7 -0.07463 -0.00049 0.00000 -0.00265 -0.00230 -0.07694 D8 -3.08334 -0.00086 0.00000 0.02439 0.02474 -3.05861 D9 2.98334 0.00019 0.00000 -0.01969 -0.01955 2.96379 D10 -0.02537 -0.00018 0.00000 0.00735 0.00749 -0.01788 D11 2.18631 -0.00021 0.00000 0.01189 0.01183 2.19814 D12 -2.09648 0.00008 0.00000 0.01101 0.01088 -2.08560 D13 0.01792 -0.00031 0.00000 0.01454 0.01455 0.03247 D14 -0.97115 -0.00046 0.00000 -0.02142 -0.02124 -0.99239 D15 1.02925 -0.00017 0.00000 -0.02229 -0.02219 1.00706 D16 -3.13954 -0.00056 0.00000 -0.01877 -0.01852 3.12513 D17 0.97203 -0.00080 0.00000 -0.01957 -0.01921 0.95283 D18 2.97244 -0.00052 0.00000 -0.02045 -0.02016 2.95228 D19 -1.19636 -0.00090 0.00000 -0.01693 -0.01649 -1.21284 D20 -0.55891 -0.00043 0.00000 -0.03721 -0.03812 -0.59703 D21 -2.76662 -0.00084 0.00000 -0.05849 -0.05819 -2.82481 D22 1.35620 -0.00058 0.00000 -0.03584 -0.03626 1.31995 D23 1.67190 0.00086 0.00000 -0.04227 -0.04264 1.62926 D24 -0.53581 0.00045 0.00000 -0.06356 -0.06271 -0.59852 D25 -2.69618 0.00070 0.00000 -0.04091 -0.04077 -2.73695 D26 -2.71257 -0.00096 0.00000 -0.04706 -0.04761 -2.76019 D27 1.36290 -0.00137 0.00000 -0.06835 -0.06768 1.29522 D28 -0.79746 -0.00112 0.00000 -0.04570 -0.04575 -0.84321 D29 0.53701 -0.00052 0.00000 -0.00216 -0.00217 0.53484 D30 -2.73783 -0.00021 0.00000 -0.02957 -0.02965 -2.76748 D31 2.81432 -0.00115 0.00000 0.02537 0.02567 2.83999 D32 -0.46051 -0.00084 0.00000 -0.00204 -0.00182 -0.46233 D33 -1.58073 0.00015 0.00000 0.02782 0.02829 -1.55243 D34 1.42763 0.00046 0.00000 0.00041 0.00081 1.42844 D35 -0.70720 0.00115 0.00000 0.01380 0.01385 -0.69335 D36 -2.87007 0.00066 0.00000 0.01972 0.01986 -2.85021 D37 1.38532 0.00066 0.00000 0.02312 0.02319 1.40851 D38 -3.01138 0.00148 0.00000 -0.01407 -0.01403 -3.02542 D39 1.10894 0.00099 0.00000 -0.00815 -0.00803 1.10091 D40 -0.91886 0.00100 0.00000 -0.00475 -0.00470 -0.92356 D41 1.37589 0.00098 0.00000 -0.02781 -0.02782 1.34807 D42 -0.78698 0.00049 0.00000 -0.02188 -0.02181 -0.80879 D43 -2.81478 0.00049 0.00000 -0.01848 -0.01848 -2.83326 D44 -2.45953 -0.00143 0.00000 -0.06129 -0.06051 -2.52004 D45 1.61592 -0.00132 0.00000 -0.06505 -0.06448 1.55143 D46 -0.38857 -0.00053 0.00000 -0.04829 -0.04754 -0.43611 D47 1.64733 -0.00080 0.00000 -0.05073 -0.05042 1.59692 D48 -0.56040 -0.00068 0.00000 -0.05449 -0.05440 -0.61480 D49 -2.56489 0.00010 0.00000 -0.03773 -0.03745 -2.60234 D50 -0.38608 -0.00066 0.00000 -0.05838 -0.05805 -0.44413 D51 -2.59382 -0.00055 0.00000 -0.06214 -0.06202 -2.65584 D52 1.68488 0.00024 0.00000 -0.04538 -0.04508 1.63980 D53 0.43365 -0.00025 0.00000 -0.02229 -0.02193 0.41172 D54 2.59758 -0.00009 0.00000 -0.02191 -0.02177 2.57580 D55 -1.64132 -0.00041 0.00000 -0.02547 -0.02528 -1.66661 D56 -1.71757 -0.00014 0.00000 -0.01761 -0.01739 -1.73496 D57 0.44636 0.00002 0.00000 -0.01723 -0.01723 0.42912 D58 2.49064 -0.00031 0.00000 -0.02079 -0.02074 2.46990 D59 2.54145 -0.00016 0.00000 -0.01514 -0.01485 2.52659 D60 -1.57781 0.00000 0.00000 -0.01476 -0.01469 -1.59251 D61 0.46647 -0.00033 0.00000 -0.01832 -0.01820 0.44827 D62 -0.46293 0.00042 0.00000 0.02841 0.02906 -0.43388 D63 1.31663 -0.00118 0.00000 -0.00182 -0.00157 1.31506 D64 -1.95548 -0.00083 0.00000 0.00046 0.00057 -1.95491 D65 -2.45783 0.00027 0.00000 0.05092 0.05164 -2.40619 D66 -0.67827 -0.00133 0.00000 0.02069 0.02102 -0.65725 D67 2.33281 -0.00099 0.00000 0.02298 0.02316 2.35597 D68 1.57713 0.00172 0.00000 0.02944 0.03004 1.60717 D69 -2.92649 0.00013 0.00000 -0.00079 -0.00058 -2.92708 D70 0.08459 0.00047 0.00000 0.00150 0.00156 0.08614 D71 -1.06258 -0.00229 0.00000 -0.07712 -0.07712 -1.13970 D72 2.07005 -0.00248 0.00000 -0.06716 -0.06716 2.00289 D73 0.81149 0.00054 0.00000 -0.06773 -0.06746 0.74403 D74 -2.33907 0.00035 0.00000 -0.05777 -0.05749 -2.39656 D75 3.10881 -0.00051 0.00000 -0.03840 -0.03851 3.07030 D76 -0.04175 -0.00069 0.00000 -0.02845 -0.02854 -0.07029 D77 1.54025 -0.00073 0.00000 -0.03809 -0.03815 1.50210 D78 -1.59975 -0.00130 0.00000 -0.04537 -0.04550 -1.64525 D79 3.03994 0.00047 0.00000 0.03209 0.03217 3.07211 D80 -0.10006 -0.00010 0.00000 0.02482 0.02482 -0.07524 D81 -0.22816 0.00086 0.00000 0.03714 0.03713 -0.19103 D82 2.91503 0.00030 0.00000 0.02987 0.02978 2.94481 D83 -0.01791 0.00070 0.00000 0.04402 0.04426 0.02635 D84 3.11621 0.00056 0.00000 0.05238 0.05256 -3.11441 D85 0.07078 -0.00031 0.00000 -0.04313 -0.04306 0.02772 D86 -3.06963 -0.00074 0.00000 -0.04855 -0.04853 -3.11816 Item Value Threshold Converged? Maximum Force 0.006764 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.234070 0.001800 NO RMS Displacement 0.055424 0.001200 NO Predicted change in Energy=-2.305336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636525 1.011347 -0.378222 2 6 0 0.561142 0.489730 -0.752592 3 6 0 0.311617 3.267119 -0.393955 4 6 0 -0.798819 2.408606 -0.236684 5 1 0 -1.471997 0.353588 -0.085271 6 1 0 -1.754972 2.808274 0.144037 7 6 0 1.669113 1.308092 -1.291067 8 1 0 2.592421 1.111601 -0.679319 9 1 0 1.906944 0.944943 -2.331439 10 6 0 1.370825 2.796571 -1.349935 11 1 0 2.319951 3.369063 -1.181087 12 1 0 1.002402 3.052272 -2.382735 13 1 0 0.053045 4.341484 -0.566727 14 1 0 0.730925 -0.599959 -0.707775 15 6 0 1.010963 3.375589 1.232085 16 1 0 1.331199 4.437269 1.180449 17 6 0 1.963242 2.352773 1.455182 18 1 0 2.972532 2.302429 1.063200 19 6 0 -0.077884 3.087318 2.253997 20 6 0 1.462987 1.422275 2.447222 21 8 0 1.824100 0.369554 2.954756 22 8 0 -1.105320 3.677681 2.559377 23 8 0 0.212546 1.915762 2.937195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358912 0.000000 3 C 2.446984 2.811543 0.000000 4 C 1.413756 2.407850 1.412391 0.000000 5 H 1.102942 2.144180 3.430048 2.167763 0.000000 6 H 2.180052 3.397642 2.184208 1.104043 2.481560 7 C 2.497461 1.478943 2.546643 2.900611 3.497370 8 H 3.244503 2.125603 3.151152 3.657685 4.176957 9 H 3.207600 2.123949 3.419271 3.721755 4.100270 10 C 2.856695 2.516728 1.502410 2.469251 3.955904 11 H 3.865769 3.401114 2.159485 3.397220 4.967170 12 H 3.296896 3.068990 2.116267 2.874759 4.322486 13 H 3.406003 3.889566 1.118468 2.137900 4.296611 14 H 2.138885 1.103747 3.902383 3.407860 2.479844 15 C 3.301052 3.531212 1.773375 2.523420 4.127106 16 H 4.247157 4.462365 2.210780 3.265075 5.112378 17 C 3.452476 3.211087 2.642575 3.239523 4.262700 18 H 4.095105 3.521048 3.183457 3.990496 4.987064 19 C 3.398575 4.024350 2.682479 2.680277 3.858627 20 C 3.544002 3.452792 3.577903 3.645815 4.021162 21 O 4.192293 3.918409 4.679461 4.606813 4.484002 22 O 3.994822 4.889710 3.301279 3.085847 4.263592 23 O 3.539899 3.971097 3.596185 3.367382 3.796496 6 7 8 9 10 6 H 0.000000 7 C 4.004301 0.000000 8 H 4.738823 1.124875 0.000000 9 H 4.796834 1.127303 1.796428 0.000000 10 C 3.464491 1.519213 2.186583 2.163168 0.000000 11 H 4.321509 2.164091 2.328550 2.714819 1.121204 12 H 3.747963 2.162962 3.032489 2.293831 1.125963 13 H 2.474842 3.512522 4.110140 4.252957 2.176400 14 H 4.303640 2.204787 2.528916 2.531013 3.515431 15 C 3.025903 3.327762 3.358588 4.405624 2.670504 16 H 3.640361 4.001791 4.013662 4.986098 3.016009 17 C 3.968841 2.952923 2.548032 4.040254 2.901137 18 H 4.842523 2.868829 2.144511 3.808125 2.938173 19 C 2.709690 4.334181 4.431515 5.436500 3.895077 20 C 4.192960 3.745709 3.338772 4.822919 4.039256 21 O 5.163066 4.351079 3.787803 5.318062 4.962483 22 O 2.647978 5.304560 5.545016 6.360949 4.710666 23 O 3.531209 4.513209 4.403368 5.618895 4.527353 11 12 13 14 15 11 H 0.000000 12 H 1.811146 0.000000 13 H 2.542028 2.420998 0.000000 14 H 4.301414 4.027155 4.989717 0.000000 15 C 2.745340 3.629260 2.255280 4.432432 0.000000 16 H 2.774085 3.837004 2.166905 5.412891 1.110128 17 C 2.847806 4.017725 3.419348 3.862074 1.415189 18 H 2.569123 4.039572 3.916352 4.072470 2.242308 19 C 4.198666 4.761043 3.089751 4.798153 1.520852 20 C 4.205830 5.118351 4.426467 3.818292 2.344423 21 O 5.133042 6.030006 5.595866 3.943236 3.558797 22 O 5.081220 5.409076 3.399261 5.687203 2.516271 23 O 4.849071 5.497016 4.264627 4.459078 2.382428 16 17 18 19 20 16 H 0.000000 17 C 2.195468 0.000000 18 H 2.695415 1.083905 0.000000 19 C 2.227194 2.311679 3.367356 0.000000 20 C 3.272961 1.449216 2.229107 2.276837 0.000000 21 O 4.465135 2.490230 2.938178 3.390405 1.223199 22 O 2.900869 3.520043 4.556176 1.223687 3.419888 23 O 3.270404 2.335012 3.358406 1.386958 1.430805 21 22 23 21 O 0.000000 22 O 4.436387 0.000000 23 O 2.233422 2.232460 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 -1.210552 0.131568 1.680619 2 6 0 -1.765947 -0.957998 1.088146 3 6 0 -1.064375 1.265724 -0.482724 4 6 0 -0.892167 1.279335 0.919063 5 1 0 -0.909866 0.105567 2.741465 6 1 0 -0.369864 2.123622 1.402065 7 6 0 -2.319082 -0.941392 -0.283363 8 1 0 -1.834122 -1.764374 -0.877380 9 1 0 -3.413603 -1.205752 -0.229050 10 6 0 -2.173877 0.392388 -0.996073 11 1 0 -2.040162 0.210187 -2.094263 12 1 0 -3.125930 0.979178 -0.865438 13 1 0 -1.083730 2.275785 -0.962694 14 1 0 -1.865467 -1.904314 1.647466 15 6 0 0.481165 0.657999 -1.104684 16 1 0 0.519453 1.277488 -2.025091 17 6 0 0.483628 -0.754355 -1.194182 18 1 0 -0.014955 -1.363037 -1.939682 19 6 0 1.571130 0.959429 -0.087772 20 6 0 1.408242 -1.307427 -0.224942 21 8 0 1.750039 -2.417214 0.159460 22 8 0 2.048525 2.005834 0.330008 23 8 0 2.080093 -0.224368 0.425291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1872463 0.8199779 0.6605336 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2065332308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.326350034017E-01 A.U. after 15 cycles Convg = 0.6941D-08 -V/T = 0.9993 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 -0.002319403 -0.000388546 0.003568351 2 6 0.002550264 -0.001542198 -0.002537083 3 6 -0.007431341 0.001665724 -0.001532004 4 6 0.000576051 0.000281565 0.003516360 5 1 -0.000199382 0.000033486 -0.000455890 6 1 0.000037175 0.000024613 -0.001006125 7 6 0.000042261 -0.001110848 -0.001478179 8 1 0.000128960 0.000065901 -0.000244064 9 1 -0.000524944 -0.000173873 -0.000027094 10 6 0.004141714 -0.000135174 -0.000747168 11 1 0.000060509 0.000257697 0.000626275 12 1 0.001342205 0.000097749 -0.000597851 13 1 0.000003269 -0.000313046 0.001296843 14 1 0.000782749 0.000333808 -0.000698927 15 6 0.004932694 -0.000706426 0.002679927 16 1 0.000289636 -0.000339813 -0.001535533 17 6 0.001491412 0.001419379 0.001654435 18 1 0.000090385 -0.000860474 -0.002208662 19 6 -0.005425721 0.001892020 -0.000683658 20 6 -0.000973505 -0.000728515 -0.000641838 21 8 0.000134135 0.000588254 0.000012609 22 8 0.001008178 0.000086327 0.000057338 23 8 -0.000737300 -0.000447609 0.000981938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431341 RMS 0.001788764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004784968 RMS 0.000783845 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07282 -0.00752 0.00111 0.00270 0.00652 Eigenvalues --- 0.00770 0.01022 0.01348 0.01447 0.01820 Eigenvalues --- 0.01884 0.02182 0.02348 0.02571 0.02720 Eigenvalues --- 0.02895 0.03021 0.03133 0.03334 0.03504 Eigenvalues --- 0.03782 0.03908 0.03945 0.04114 0.04511 Eigenvalues --- 0.04633 0.06163 0.06503 0.06787 0.07266 Eigenvalues --- 0.07563 0.08872 0.09687 0.10169 0.10493 Eigenvalues --- 0.11329 0.12539 0.15086 0.15668 0.19980 Eigenvalues --- 0.20895 0.23406 0.27771 0.28858 0.31170 Eigenvalues --- 0.32491 0.34709 0.37889 0.38813 0.39862 Eigenvalues --- 0.39968 0.40041 0.40375 0.40544 0.40758 Eigenvalues --- 0.41936 0.43997 0.44143 0.47384 0.50609 Eigenvalues --- 0.65766 0.94631 0.95533 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.74831 0.46715 -0.19709 0.11111 -0.10205 D74 D65 R7 D73 D25 1 -0.09771 0.09081 -0.08951 -0.06978 0.06624 RFO step: Lambda0=4.281534288D-07 Lambda=-7.96877514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.08073827 RMS(Int)= 0.00251763 Iteration 2 RMS(Cart)= 0.00341765 RMS(Int)= 0.00090611 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00090611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56797 0.00388 0.00000 0.01998 0.01911 2.58708 R2 2.67161 0.00133 0.00000 0.00891 0.00894 2.68055 R3 2.08426 0.00001 0.00000 -0.00065 -0.00065 2.08361 R4 2.79480 0.00019 0.00000 -0.00713 -0.00626 2.78854 R5 2.08578 -0.00024 0.00000 -0.00108 -0.00108 2.08469 R6 6.06807 0.00042 0.00000 -0.20978 -0.20996 5.85812 R7 2.66903 0.00003 0.00000 -0.03196 -0.03111 2.63792 R8 2.83914 0.00478 0.00000 0.01365 0.01321 2.85236 R9 2.11360 -0.00050 0.00000 -0.00891 -0.00891 2.10469 R10 3.35119 0.00050 0.00000 0.12145 0.12102 3.47221 R11 2.08634 -0.00037 0.00000 -0.00098 -0.00098 2.08536 R12 2.12570 -0.00004 0.00000 -0.00082 -0.00082 2.12489 R13 2.13029 -0.00003 0.00000 -0.00021 -0.00021 2.13009 R14 2.87090 0.00065 0.00000 -0.00217 -0.00184 2.86906 R15 2.11877 0.00028 0.00000 -0.00014 -0.00014 2.11862 R16 2.12776 0.00013 0.00000 -0.00009 -0.00009 2.12767 R17 2.09784 -0.00017 0.00000 -0.00793 -0.00793 2.08991 R18 2.67432 -0.00045 0.00000 -0.02301 -0.02289 2.65143 R19 2.87399 0.00197 0.00000 -0.01097 -0.01110 2.86289 R20 2.04828 0.00092 0.00000 0.00191 0.00191 2.05020 R21 2.73862 0.00081 0.00000 0.01507 0.01520 2.75382 R22 2.31243 -0.00079 0.00000 -0.00298 -0.00298 2.30946 R23 2.62097 0.00103 0.00000 0.01494 0.01487 2.63584 R24 2.31151 -0.00046 0.00000 -0.00152 -0.00152 2.30999 R25 2.70383 0.00190 0.00000 -0.00029 -0.00020 2.70363 A1 2.10380 0.00001 0.00000 0.00173 0.00122 2.10503 A2 2.10816 0.00007 0.00000 0.00053 0.00073 2.10889 A3 2.06674 -0.00004 0.00000 -0.00244 -0.00220 2.06454 A4 2.15098 0.00044 0.00000 0.00038 -0.00051 2.15047 A5 2.09826 0.00008 0.00000 -0.00320 -0.00334 2.09492 A6 1.54351 -0.00096 0.00000 -0.02170 -0.02257 1.52093 A7 2.03291 -0.00050 0.00000 0.00113 0.00148 2.03439 A8 1.16165 0.00052 0.00000 0.07640 0.07675 1.23840 A9 2.06885 0.00033 0.00000 -0.01876 -0.01877 2.05008 A10 2.02057 0.00074 0.00000 0.02090 0.02033 2.04090 A11 2.00349 0.00023 0.00000 0.03559 0.03408 2.03757 A12 1.81845 -0.00029 0.00000 -0.04020 -0.04070 1.77775 A13 1.94501 0.00009 0.00000 0.00781 0.00675 1.95176 A14 1.90135 -0.00087 0.00000 -0.02348 -0.02432 1.87703 A15 1.74574 -0.00020 0.00000 -0.01573 -0.01401 1.73173 A16 2.09364 -0.00038 0.00000 -0.00892 -0.00784 2.08581 A17 2.08486 0.00028 0.00000 0.00075 0.00002 2.08488 A18 2.09353 0.00019 0.00000 0.00823 0.00780 2.10133 A19 1.89680 -0.00038 0.00000 0.00219 0.00211 1.89891 A20 1.89212 0.00023 0.00000 -0.00357 -0.00415 1.88797 A21 1.99233 0.00005 0.00000 -0.00083 0.00026 1.99259 A22 1.84674 0.00007 0.00000 -0.00101 -0.00085 1.84589 A23 1.93198 0.00004 0.00000 -0.00047 -0.00128 1.93070 A24 1.89788 0.00001 0.00000 0.00357 0.00374 1.90162 A25 2.00493 -0.00008 0.00000 0.00209 0.00107 2.00601 A26 1.91884 -0.00007 0.00000 -0.00273 -0.00265 1.91619 A27 1.85651 0.00049 0.00000 -0.00051 0.00003 1.85654 A28 1.90523 0.00037 0.00000 0.00329 0.00351 1.90874 A29 1.89894 -0.00052 0.00000 -0.00135 -0.00097 1.89797 A30 1.87462 -0.00021 0.00000 -0.00111 -0.00127 1.87335 A31 1.70077 0.00005 0.00000 -0.03636 -0.03431 1.66646 A32 1.94519 0.00005 0.00000 0.01141 0.01014 1.95532 A33 1.89882 -0.00169 0.00000 -0.06927 -0.07027 1.82855 A34 2.09951 -0.00028 0.00000 0.03648 0.03517 2.13468 A35 2.00320 -0.00011 0.00000 0.01816 0.01453 2.01773 A36 1.81197 0.00157 0.00000 0.02318 0.02387 1.83584 A37 1.58792 0.00077 0.00000 0.05212 0.04986 1.63778 A38 1.70217 -0.00103 0.00000 -0.05213 -0.05288 1.64929 A39 1.51817 -0.00020 0.00000 0.00346 0.00690 1.52507 A40 2.21822 -0.00016 0.00000 0.00405 0.00517 2.22339 A41 1.91738 -0.00086 0.00000 -0.01306 -0.01369 1.90369 A42 2.14024 0.00109 0.00000 0.00924 0.00881 2.14904 A43 2.31497 0.00036 0.00000 0.00419 0.00431 2.31928 A44 1.91896 -0.00123 0.00000 -0.01107 -0.01133 1.90763 A45 2.04925 0.00087 0.00000 0.00688 0.00700 2.05626 A46 2.39603 -0.00042 0.00000 -0.00869 -0.00879 2.38724 A47 1.89088 0.00058 0.00000 0.00467 0.00486 1.89573 A48 1.99627 -0.00016 0.00000 0.00399 0.00390 2.00017 A49 1.88142 -0.00001 0.00000 -0.00306 -0.00308 1.87835 D1 -0.22005 0.00049 0.00000 -0.01481 -0.01525 -0.23530 D2 2.97223 0.00001 0.00000 0.02644 0.02586 2.99809 D3 0.83436 0.00023 0.00000 0.06476 0.06418 0.89854 D4 3.02482 0.00004 0.00000 -0.01262 -0.01242 3.01240 D5 -0.06608 -0.00044 0.00000 0.02863 0.02869 -0.03739 D6 -2.20395 -0.00022 0.00000 0.06695 0.06701 -2.13694 D7 -0.07694 0.00004 0.00000 0.00941 0.00988 -0.06706 D8 -3.05861 -0.00065 0.00000 0.00819 0.00929 -3.04932 D9 2.96379 0.00049 0.00000 0.00745 0.00728 2.97107 D10 -0.01788 -0.00020 0.00000 0.00622 0.00669 -0.01119 D11 2.19814 -0.00068 0.00000 0.02703 0.02679 2.22493 D12 -2.08560 -0.00068 0.00000 0.02511 0.02471 -2.06089 D13 0.03247 -0.00046 0.00000 0.02654 0.02664 0.05912 D14 -0.99239 -0.00020 0.00000 -0.01291 -0.01313 -1.00552 D15 1.00706 -0.00020 0.00000 -0.01483 -0.01521 0.99185 D16 3.12513 0.00001 0.00000 -0.01340 -0.01327 3.11186 D17 0.95283 0.00051 0.00000 -0.00692 -0.00549 0.94734 D18 2.95228 0.00051 0.00000 -0.00883 -0.00757 2.94471 D19 -1.21284 0.00072 0.00000 -0.00740 -0.00563 -1.21847 D20 -0.59703 -0.00066 0.00000 -0.09372 -0.09373 -0.69076 D21 -2.82481 -0.00051 0.00000 -0.10079 -0.10011 -2.92491 D22 1.31995 -0.00157 0.00000 -0.10940 -0.10912 1.21082 D23 1.62926 0.00020 0.00000 -0.10907 -0.10895 1.52032 D24 -0.59852 0.00035 0.00000 -0.11614 -0.11533 -0.71384 D25 -2.73695 -0.00070 0.00000 -0.12475 -0.12434 -2.86129 D26 -2.76019 -0.00025 0.00000 -0.06986 -0.07034 -2.83053 D27 1.29522 -0.00010 0.00000 -0.07692 -0.07672 1.21850 D28 -0.84321 -0.00116 0.00000 -0.08553 -0.08574 -0.92895 D29 0.53484 -0.00112 0.00000 -0.01594 -0.01588 0.51895 D30 -2.76748 -0.00041 0.00000 -0.01541 -0.01602 -2.78350 D31 2.83999 0.00006 0.00000 0.05614 0.05799 2.89797 D32 -0.46233 0.00077 0.00000 0.05667 0.05785 -0.40448 D33 -1.55243 -0.00025 0.00000 0.02959 0.03135 -1.52108 D34 1.42844 0.00046 0.00000 0.03013 0.03121 1.45965 D35 -0.69335 0.00104 0.00000 0.02585 0.02618 -0.66717 D36 -2.85021 0.00066 0.00000 0.02210 0.02283 -2.82738 D37 1.40851 0.00068 0.00000 0.02506 0.02563 1.43414 D38 -3.02542 -0.00015 0.00000 -0.05647 -0.05648 -3.08189 D39 1.10091 -0.00053 0.00000 -0.06022 -0.05983 1.04108 D40 -0.92356 -0.00051 0.00000 -0.05726 -0.05703 -0.98059 D41 1.34807 0.00051 0.00000 -0.02912 -0.03033 1.31774 D42 -0.80879 0.00013 0.00000 -0.03287 -0.03368 -0.84247 D43 -2.83326 0.00015 0.00000 -0.02990 -0.03088 -2.86414 D44 -2.52004 -0.00045 0.00000 -0.08636 -0.08615 -2.60619 D45 1.55143 -0.00017 0.00000 -0.11278 -0.11150 1.43993 D46 -0.43611 -0.00112 0.00000 -0.10674 -0.10510 -0.54121 D47 1.59692 -0.00068 0.00000 -0.07497 -0.07527 1.52165 D48 -0.61480 -0.00041 0.00000 -0.10139 -0.10062 -0.71542 D49 -2.60234 -0.00136 0.00000 -0.09536 -0.09421 -2.69656 D50 -0.44413 -0.00037 0.00000 -0.06750 -0.06776 -0.51188 D51 -2.65584 -0.00010 0.00000 -0.09393 -0.09311 -2.74895 D52 1.63980 -0.00104 0.00000 -0.08789 -0.08670 1.55310 D53 0.41172 -0.00080 0.00000 -0.03854 -0.03811 0.37361 D54 2.57580 -0.00065 0.00000 -0.03802 -0.03804 2.53777 D55 -1.66661 -0.00099 0.00000 -0.03827 -0.03814 -1.70474 D56 -1.73496 -0.00036 0.00000 -0.04047 -0.04009 -1.77505 D57 0.42912 -0.00021 0.00000 -0.03994 -0.04002 0.38910 D58 2.46990 -0.00055 0.00000 -0.04020 -0.04012 2.42978 D59 2.52659 -0.00046 0.00000 -0.04107 -0.04053 2.48606 D60 -1.59251 -0.00032 0.00000 -0.04054 -0.04046 -1.63297 D61 0.44827 -0.00066 0.00000 -0.04080 -0.04056 0.40771 D62 -0.43388 0.00071 0.00000 0.07875 0.08226 -0.35161 D63 1.31506 -0.00002 0.00000 0.05374 0.05488 1.36994 D64 -1.95491 0.00065 0.00000 0.05626 0.05777 -1.89713 D65 -2.40619 0.00079 0.00000 0.09372 0.09633 -2.30985 D66 -0.65725 0.00005 0.00000 0.06871 0.06895 -0.58830 D67 2.35597 0.00072 0.00000 0.07123 0.07185 2.42781 D68 1.60717 -0.00036 0.00000 0.01590 0.01784 1.62501 D69 -2.92708 -0.00109 0.00000 -0.00911 -0.00955 -2.93662 D70 0.08614 -0.00042 0.00000 -0.00659 -0.00665 0.07949 D71 -1.13970 0.00005 0.00000 -0.01111 -0.01243 -1.15214 D72 2.00289 0.00052 0.00000 -0.00512 -0.00674 1.99615 D73 0.74403 -0.00095 0.00000 -0.08721 -0.08724 0.65679 D74 -2.39656 -0.00047 0.00000 -0.08122 -0.08155 -2.47811 D75 3.07030 -0.00005 0.00000 -0.00403 -0.00334 3.06696 D76 -0.07029 0.00043 0.00000 0.00196 0.00235 -0.06794 D77 1.50210 -0.00051 0.00000 -0.04225 -0.04124 1.46086 D78 -1.64525 -0.00048 0.00000 -0.04811 -0.04683 -1.69208 D79 3.07211 0.00029 0.00000 0.01517 0.01465 3.08676 D80 -0.07524 0.00031 0.00000 0.00932 0.00906 -0.06618 D81 -0.19103 0.00082 0.00000 0.01721 0.01718 -0.17385 D82 2.94481 0.00085 0.00000 0.01135 0.01159 2.95640 D83 0.02635 -0.00032 0.00000 0.00237 0.00183 0.02818 D84 -3.11441 0.00008 0.00000 0.00733 0.00655 -3.10787 D85 0.02772 0.00001 0.00000 -0.00704 -0.00655 0.02117 D86 -3.11816 0.00003 0.00000 -0.01144 -0.01081 -3.12897 Item Value Threshold Converged? Maximum Force 0.004785 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.387328 0.001800 NO RMS Displacement 0.080780 0.001200 NO Predicted change in Energy=-3.117349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561767 0.989321 -0.306874 2 6 0 0.649501 0.505285 -0.722529 3 6 0 0.280300 3.267809 -0.410387 4 6 0 -0.777499 2.385813 -0.182880 5 1 0 -1.356946 0.305484 0.033399 6 1 0 -1.729967 2.752615 0.236679 7 6 0 1.691284 1.352102 -1.334963 8 1 0 2.656756 1.197326 -0.779732 9 1 0 1.877072 0.978769 -2.382184 10 6 0 1.338332 2.827613 -1.392776 11 1 0 2.267612 3.438021 -1.248664 12 1 0 0.937418 3.063851 -2.418030 13 1 0 0.017998 4.342659 -0.538240 14 1 0 0.852744 -0.578410 -0.686662 15 6 0 1.065437 3.351673 1.248716 16 1 0 1.427066 4.391349 1.142020 17 6 0 1.935673 2.274428 1.474237 18 1 0 2.946562 2.154432 1.099068 19 6 0 -0.074776 3.152069 2.226074 20 6 0 1.337749 1.376222 2.453683 21 8 0 1.619135 0.302842 2.966451 22 8 0 -1.059390 3.820889 2.503155 23 8 0 0.110141 1.951220 2.911133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369025 0.000000 3 C 2.431317 2.804511 0.000000 4 C 1.418487 2.421557 1.395928 0.000000 5 H 1.102600 2.153411 3.413633 2.170323 0.000000 6 H 2.183884 3.410637 2.173774 1.103526 2.483731 7 C 2.502962 1.475631 2.552577 2.913888 3.501361 8 H 3.259717 2.123974 3.173462 3.682776 4.191225 9 H 3.202337 2.117917 3.417217 3.723367 4.092338 10 C 2.858125 2.513349 1.509402 2.477050 3.957226 11 H 3.858560 3.390581 2.163582 3.393485 4.959223 12 H 3.317862 3.082836 2.122271 2.897684 4.345365 13 H 3.410944 3.893353 1.113755 2.142042 4.303025 14 H 2.145428 1.103173 3.898388 3.420250 2.486461 15 C 3.263182 3.487223 1.837416 2.525621 4.077278 16 H 4.198637 4.379799 2.233245 3.261540 5.066957 17 C 3.325818 3.099982 2.697939 3.181155 4.098060 18 H 3.955063 3.363686 3.259910 3.945320 4.803585 19 C 3.366076 4.027940 2.662781 2.623743 3.815079 20 C 3.373207 3.364600 3.591545 3.527748 3.776987 21 O 3.992774 3.819652 4.688981 4.472237 4.178499 22 O 4.020158 4.931387 3.254135 3.058380 4.306542 23 O 3.425241 3.947801 3.576990 3.248029 3.625209 6 7 8 9 10 6 H 0.000000 7 C 4.017021 0.000000 8 H 4.763964 1.124443 0.000000 9 H 4.797469 1.127195 1.795419 0.000000 10 C 3.474940 1.518239 2.184468 2.165039 0.000000 11 H 4.319336 2.165793 2.322077 2.735930 1.121128 12 H 3.776147 2.161350 3.020606 2.287313 1.125916 13 H 2.486789 3.518250 4.112722 4.262868 2.183776 14 H 4.314938 2.202345 2.533054 2.519692 3.512177 15 C 3.032717 3.326463 3.359777 4.412806 2.706768 16 H 3.670416 3.929666 3.925182 4.926279 2.979654 17 C 3.898350 2.966819 2.600094 4.068680 2.980369 18 H 4.792855 2.853762 2.128363 3.826893 3.041194 19 C 2.618571 4.363466 4.507456 5.456097 3.898490 20 C 4.027461 3.805181 3.496678 4.882054 4.111178 21 O 4.966843 4.428127 3.988815 5.397343 5.045412 22 O 2.593800 5.328439 5.609828 6.369223 4.681234 23 O 3.343791 4.570370 4.547096 5.664531 4.560718 11 12 13 14 15 11 H 0.000000 12 H 1.810204 0.000000 13 H 2.526625 2.452406 0.000000 14 H 4.295279 4.033717 4.993571 0.000000 15 C 2.773010 3.680252 2.296170 4.385941 0.000000 16 H 2.707531 3.830923 2.193426 5.326578 1.105933 17 C 2.979652 4.095052 3.464841 3.739106 1.403077 18 H 2.760511 4.151347 4.005696 3.878316 2.234817 19 C 4.200280 4.753948 3.011237 4.822946 1.514978 20 C 4.338552 5.171261 4.415098 3.730628 2.329915 21 O 5.293115 6.089380 5.582707 3.835257 3.542960 22 O 5.029083 5.364551 3.268500 5.760645 2.511707 23 O 4.916215 5.506570 4.198291 4.460338 2.374340 16 17 18 19 20 16 H 0.000000 17 C 2.202363 0.000000 18 H 2.704535 1.084918 0.000000 19 C 2.228569 2.318926 3.375486 0.000000 20 C 3.289290 1.457258 2.242514 2.280496 0.000000 21 O 4.481219 2.492799 2.945771 3.396407 1.222397 22 O 2.891466 3.524289 4.560283 1.222112 3.424196 23 O 3.289116 2.345570 3.371966 1.394826 1.430700 21 22 23 21 O 0.000000 22 O 4.445873 0.000000 23 O 2.235457 2.242747 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 -1.094812 -0.087950 1.663836 2 6 0 -1.741296 -1.066920 0.958212 3 6 0 -1.052852 1.342040 -0.302041 4 6 0 -0.775619 1.151741 1.052781 5 1 0 -0.722727 -0.278795 2.684060 6 1 0 -0.177885 1.893386 1.609959 7 6 0 -2.398156 -0.826894 -0.341176 8 1 0 -2.015855 -1.578705 -1.084815 9 1 0 -3.498114 -1.043760 -0.224424 10 6 0 -2.227559 0.585085 -0.872458 11 1 0 -2.152897 0.554989 -1.990692 12 1 0 -3.146074 1.182554 -0.613521 13 1 0 -1.011967 2.388992 -0.679758 14 1 0 -1.864691 -2.072367 1.395066 15 6 0 0.468267 0.683404 -1.094816 16 1 0 0.432424 1.358977 -1.969689 17 6 0 0.432032 -0.713256 -1.223864 18 1 0 -0.101670 -1.292297 -1.970135 19 6 0 1.574643 0.961262 -0.097878 20 6 0 1.376689 -1.302993 -0.283953 21 8 0 1.710973 -2.428977 0.054673 22 8 0 2.073050 1.993871 0.325051 23 8 0 2.077406 -0.248154 0.381788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016554 0.8292180 0.6601987 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.9294096752 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.346063638297E-01 A.U. after 15 cycles Convg = 0.5581D-08 -V/T = 0.9993 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 0.009843763 -0.005817192 -0.000443711 2 6 -0.014751285 0.002738313 0.001362780 3 6 -0.001624327 0.001235814 -0.018758159 4 6 -0.001716828 -0.004815678 0.000932216 5 1 0.000435921 -0.000038556 -0.000605614 6 1 -0.000586345 -0.000361824 -0.001301280 7 6 0.001311243 0.000034713 -0.000884431 8 1 0.000477580 0.000291554 -0.000122406 9 1 -0.000305237 0.000196651 -0.000283001 10 6 -0.000210746 0.002416618 0.003969754 11 1 -0.000128208 0.000121473 0.000684901 12 1 0.000820831 0.000499321 -0.000142020 13 1 -0.000045558 0.000283667 0.002304072 14 1 0.000954373 0.000628229 0.000535950 15 6 0.008141444 0.003816776 0.011226376 16 1 0.001012247 -0.000282288 -0.003241109 17 6 -0.001074087 0.001665357 0.002440231 18 1 -0.000385543 -0.001540553 -0.001406273 19 6 -0.000989360 -0.002700293 0.003782799 20 6 -0.001778281 -0.001611357 0.000399576 21 8 -0.000192324 0.001209166 -0.000117365 22 8 0.000080442 -0.000505152 0.001419442 23 8 0.000710285 0.002535241 -0.001752730 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758159 RMS 0.003904547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011470821 RMS 0.001713100 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07693 -0.00401 -0.00056 0.00337 0.00662 Eigenvalues --- 0.00773 0.01031 0.01432 0.01568 0.01854 Eigenvalues --- 0.01885 0.02179 0.02349 0.02578 0.02704 Eigenvalues --- 0.02927 0.03086 0.03224 0.03342 0.03510 Eigenvalues --- 0.03773 0.03897 0.03947 0.04134 0.04552 Eigenvalues --- 0.04646 0.06174 0.06506 0.06915 0.07309 Eigenvalues --- 0.07680 0.08924 0.09685 0.10176 0.10505 Eigenvalues --- 0.11355 0.12577 0.15083 0.15693 0.20094 Eigenvalues --- 0.20901 0.23489 0.27819 0.28939 0.31152 Eigenvalues --- 0.32569 0.34693 0.38043 0.38829 0.39862 Eigenvalues --- 0.39971 0.40041 0.40384 0.40545 0.40764 Eigenvalues --- 0.41983 0.44008 0.44176 0.47435 0.50567 Eigenvalues --- 0.65886 0.94631 0.95535 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D65 1 0.78191 0.34044 -0.18968 0.13843 0.13237 D74 R18 D73 R7 D66 1 -0.13023 -0.10835 -0.10508 -0.09693 0.09066 RFO step: Lambda0=2.372250078D-03 Lambda=-7.15551629D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.07833611 RMS(Int)= 0.00252951 Iteration 2 RMS(Cart)= 0.00359125 RMS(Int)= 0.00084361 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00084360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58708 -0.01139 0.00000 0.00929 0.00874 2.59582 R2 2.68055 0.00041 0.00000 -0.01530 -0.01579 2.66477 R3 2.08361 -0.00048 0.00000 -0.00124 -0.00124 2.08238 R4 2.78854 0.00314 0.00000 0.02133 0.02211 2.81065 R5 2.08469 -0.00042 0.00000 -0.00256 -0.00256 2.08214 R6 5.85812 0.00254 0.00000 -0.20454 -0.20367 5.65445 R7 2.63792 0.00514 0.00000 0.02409 0.02413 2.66205 R8 2.85236 -0.00414 0.00000 -0.02614 -0.02712 2.82524 R9 2.10469 0.00002 0.00000 -0.00184 -0.00184 2.10286 R10 3.47221 0.01147 0.00000 -0.07605 -0.07694 3.39527 R11 2.08536 -0.00011 0.00000 -0.00170 -0.00170 2.08366 R12 2.12489 0.00031 0.00000 0.00032 0.00032 2.12521 R13 2.13009 0.00015 0.00000 -0.00118 -0.00118 2.12891 R14 2.86906 0.00019 0.00000 0.01639 0.01631 2.88537 R15 2.11862 0.00005 0.00000 0.00117 0.00117 2.11979 R16 2.12767 -0.00006 0.00000 0.00055 0.00055 2.12822 R17 2.08991 0.00038 0.00000 -0.00124 -0.00124 2.08867 R18 2.65143 -0.00070 0.00000 0.00701 0.00799 2.65942 R19 2.86289 0.00381 0.00000 0.01114 0.01063 2.87352 R20 2.05020 0.00030 0.00000 0.00250 0.00250 2.05270 R21 2.75382 0.00065 0.00000 0.00107 0.00179 2.75561 R22 2.30946 -0.00002 0.00000 -0.00092 -0.00092 2.30853 R23 2.63584 -0.00344 0.00000 -0.00635 -0.00703 2.62881 R24 2.30999 -0.00116 0.00000 -0.00203 -0.00203 2.30797 R25 2.70363 -0.00170 0.00000 -0.00064 -0.00057 2.70306 A1 2.10503 0.00035 0.00000 -0.00414 -0.00518 2.09984 A2 2.10889 -0.00059 0.00000 -0.00146 -0.00134 2.10755 A3 2.06454 0.00030 0.00000 0.00936 0.00952 2.07406 A4 2.15047 0.00155 0.00000 -0.00814 -0.00806 2.14241 A5 2.09492 -0.00087 0.00000 0.01483 0.01512 2.11004 A6 1.52093 0.00278 0.00000 0.02237 0.02155 1.54249 A7 2.03439 -0.00065 0.00000 -0.00657 -0.00693 2.02745 A8 1.23840 -0.00144 0.00000 -0.01840 -0.01809 1.22031 A9 2.05008 -0.00125 0.00000 -0.01385 -0.01364 2.03643 A10 2.04090 -0.00032 0.00000 0.01314 0.01482 2.05572 A11 2.03757 0.00092 0.00000 -0.00511 -0.00565 2.03193 A12 1.77775 0.00063 0.00000 0.07256 0.07269 1.85044 A13 1.95176 0.00039 0.00000 0.00691 0.00583 1.95760 A14 1.87703 -0.00144 0.00000 -0.07984 -0.08148 1.79555 A15 1.73173 -0.00054 0.00000 -0.01728 -0.01685 1.71488 A16 2.08581 -0.00024 0.00000 0.00638 0.00602 2.09183 A17 2.08488 -0.00048 0.00000 0.00288 0.00288 2.08776 A18 2.10133 0.00072 0.00000 -0.00673 -0.00656 2.09477 A19 1.89891 -0.00005 0.00000 -0.00918 -0.00929 1.88962 A20 1.88797 0.00034 0.00000 0.00824 0.00835 1.89632 A21 1.99259 0.00012 0.00000 0.01435 0.01438 2.00696 A22 1.84589 0.00009 0.00000 -0.00042 -0.00043 1.84547 A23 1.93070 0.00000 0.00000 -0.00959 -0.00983 1.92087 A24 1.90162 -0.00049 0.00000 -0.00404 -0.00394 1.89768 A25 2.00601 -0.00083 0.00000 -0.00380 -0.00641 1.99960 A26 1.91619 0.00001 0.00000 0.00542 0.00642 1.92261 A27 1.85654 0.00034 0.00000 0.00022 0.00081 1.85735 A28 1.90874 0.00102 0.00000 -0.00340 -0.00308 1.90566 A29 1.89797 -0.00032 0.00000 0.00691 0.00814 1.90611 A30 1.87335 -0.00024 0.00000 -0.00542 -0.00580 1.86755 A31 1.66646 -0.00073 0.00000 0.00819 0.00939 1.67585 A32 1.95532 -0.00221 0.00000 -0.02982 -0.03117 1.92415 A33 1.82855 0.00295 0.00000 0.02683 0.02574 1.85429 A34 2.13468 0.00132 0.00000 -0.00244 -0.00316 2.13152 A35 2.01773 0.00053 0.00000 0.00963 0.00895 2.02668 A36 1.83584 -0.00153 0.00000 -0.00836 -0.00653 1.82931 A37 1.63778 0.00098 0.00000 0.06512 0.06397 1.70175 A38 1.64929 -0.00176 0.00000 -0.10550 -0.10597 1.54332 A39 1.52507 0.00093 0.00000 0.07267 0.07345 1.59852 A40 2.22339 0.00025 0.00000 -0.00781 -0.00680 2.21659 A41 1.90369 0.00019 0.00000 0.00877 0.00617 1.90985 A42 2.14904 -0.00043 0.00000 -0.00270 -0.00122 2.14783 A43 2.31928 0.00128 0.00000 0.00485 0.00514 2.32441 A44 1.90763 0.00038 0.00000 -0.00056 -0.00118 1.90645 A45 2.05626 -0.00166 0.00000 -0.00435 -0.00406 2.05220 A46 2.38724 0.00003 0.00000 0.00281 0.00214 2.38939 A47 1.89573 0.00026 0.00000 -0.00770 -0.00646 1.88927 A48 2.00017 -0.00030 0.00000 0.00476 0.00409 2.00426 A49 1.87835 0.00069 0.00000 0.00916 0.00907 1.88741 D1 -0.23530 0.00093 0.00000 0.00207 0.00193 -0.23337 D2 2.99809 0.00069 0.00000 0.00073 0.00050 2.99859 D3 0.89854 0.00065 0.00000 -0.00129 -0.00188 0.89666 D4 3.01240 0.00011 0.00000 -0.04062 -0.04024 2.97216 D5 -0.03739 -0.00012 0.00000 -0.04196 -0.04168 -0.07907 D6 -2.13694 -0.00017 0.00000 -0.04397 -0.04405 -2.18099 D7 -0.06706 -0.00043 0.00000 -0.02836 -0.02790 -0.09496 D8 -3.04932 -0.00051 0.00000 -0.04561 -0.04497 -3.09429 D9 2.97107 0.00032 0.00000 0.01265 0.01285 2.98391 D10 -0.01119 0.00024 0.00000 -0.00461 -0.00423 -0.01542 D11 2.22493 0.00024 0.00000 0.03966 0.03944 2.26437 D12 -2.06089 0.00049 0.00000 0.03875 0.03847 -2.02242 D13 0.05912 0.00019 0.00000 0.04904 0.04930 0.10842 D14 -1.00552 0.00045 0.00000 0.04202 0.04191 -0.96361 D15 0.99185 0.00070 0.00000 0.04110 0.04094 1.03279 D16 3.11186 0.00039 0.00000 0.05139 0.05176 -3.11956 D17 0.94734 -0.00143 0.00000 0.02012 0.02065 0.96799 D18 2.94471 -0.00118 0.00000 0.01920 0.01968 2.96439 D19 -1.21847 -0.00148 0.00000 0.02949 0.03051 -1.18796 D20 -0.69076 -0.00018 0.00000 -0.03985 -0.04195 -0.73271 D21 -2.92491 -0.00032 0.00000 -0.02638 -0.02665 -2.95156 D22 1.21082 0.00004 0.00000 -0.02870 -0.02661 1.18421 D23 1.52032 0.00069 0.00000 -0.05343 -0.05539 1.46493 D24 -0.71384 0.00055 0.00000 -0.03996 -0.04009 -0.75393 D25 -2.86129 0.00091 0.00000 -0.04227 -0.04005 -2.90134 D26 -2.83053 -0.00045 0.00000 -0.06636 -0.06817 -2.89870 D27 1.21850 -0.00059 0.00000 -0.05289 -0.05287 1.16563 D28 -0.92895 -0.00023 0.00000 -0.05520 -0.05284 -0.98178 D29 0.51895 -0.00020 0.00000 0.01282 0.01323 0.53218 D30 -2.78350 -0.00023 0.00000 0.03116 0.03126 -2.75225 D31 2.89797 0.00121 0.00000 0.03460 0.03496 2.93293 D32 -0.40448 0.00118 0.00000 0.05294 0.05299 -0.35150 D33 -1.52108 0.00129 0.00000 0.05512 0.05628 -1.46480 D34 1.45965 0.00126 0.00000 0.07345 0.07431 1.53396 D35 -0.66717 0.00176 0.00000 0.04425 0.04401 -0.62316 D36 -2.82738 0.00101 0.00000 0.04727 0.04775 -2.77963 D37 1.43414 0.00109 0.00000 0.05080 0.05091 1.48505 D38 -3.08189 0.00017 0.00000 0.02873 0.02819 -3.05370 D39 1.04108 -0.00058 0.00000 0.03175 0.03194 1.07302 D40 -0.98059 -0.00050 0.00000 0.03528 0.03509 -0.94549 D41 1.31774 0.00137 0.00000 0.08756 0.08604 1.40377 D42 -0.84247 0.00062 0.00000 0.09057 0.08978 -0.75269 D43 -2.86414 0.00070 0.00000 0.09411 0.09294 -2.77120 D44 -2.60619 -0.00199 0.00000 -0.11588 -0.11618 -2.72237 D45 1.43993 -0.00213 0.00000 -0.10474 -0.10453 1.33540 D46 -0.54121 -0.00094 0.00000 -0.09602 -0.09619 -0.63740 D47 1.52165 -0.00129 0.00000 -0.13171 -0.12982 1.39183 D48 -0.71542 -0.00142 0.00000 -0.12057 -0.11816 -0.83358 D49 -2.69656 -0.00024 0.00000 -0.11185 -0.10983 -2.80638 D50 -0.51188 -0.00100 0.00000 -0.10475 -0.10514 -0.61703 D51 -2.74895 -0.00113 0.00000 -0.09361 -0.09349 -2.84243 D52 1.55310 0.00005 0.00000 -0.08489 -0.08515 1.46795 D53 0.37361 -0.00059 0.00000 -0.06807 -0.06840 0.30522 D54 2.53777 -0.00037 0.00000 -0.06640 -0.06704 2.47073 D55 -1.70474 -0.00026 0.00000 -0.07088 -0.07112 -1.77586 D56 -1.77505 -0.00061 0.00000 -0.05908 -0.05899 -1.83404 D57 0.38910 -0.00039 0.00000 -0.05741 -0.05763 0.33147 D58 2.42978 -0.00028 0.00000 -0.06189 -0.06171 2.36806 D59 2.48606 -0.00043 0.00000 -0.05080 -0.05075 2.43532 D60 -1.63297 -0.00021 0.00000 -0.04913 -0.04939 -1.68236 D61 0.40771 -0.00010 0.00000 -0.05361 -0.05347 0.35424 D62 -0.35161 -0.00023 0.00000 0.07134 0.07344 -0.27818 D63 1.36994 -0.00166 0.00000 -0.01328 -0.01272 1.35722 D64 -1.89713 -0.00157 0.00000 -0.02859 -0.02801 -1.92515 D65 -2.30985 0.00172 0.00000 0.08709 0.08877 -2.22109 D66 -0.58830 0.00030 0.00000 0.00247 0.00261 -0.58569 D67 2.42781 0.00039 0.00000 -0.01284 -0.01268 2.41513 D68 1.62501 0.00134 0.00000 0.08425 0.08558 1.71060 D69 -2.93662 -0.00009 0.00000 -0.00037 -0.00057 -2.93720 D70 0.07949 0.00000 0.00000 -0.01568 -0.01587 0.06363 D71 -1.15214 -0.00152 0.00000 -0.03317 -0.03418 -1.18631 D72 1.99615 -0.00171 0.00000 -0.02194 -0.02318 1.97297 D73 0.65679 -0.00053 0.00000 -0.00487 -0.00463 0.65216 D74 -2.47811 -0.00072 0.00000 0.00636 0.00637 -2.47174 D75 3.06696 0.00033 0.00000 -0.00789 -0.00750 3.05946 D76 -0.06794 0.00014 0.00000 0.00334 0.00350 -0.06444 D77 1.46086 -0.00082 0.00000 -0.05449 -0.05448 1.40638 D78 -1.69208 -0.00165 0.00000 -0.07063 -0.07066 -1.76274 D79 3.08676 0.00053 0.00000 0.03918 0.03926 3.12602 D80 -0.06618 -0.00030 0.00000 0.02304 0.02308 -0.04310 D81 -0.17385 0.00068 0.00000 0.02417 0.02418 -0.14967 D82 2.95640 -0.00015 0.00000 0.00803 0.00800 2.96439 D83 0.02818 -0.00028 0.00000 0.01112 0.01092 0.03911 D84 -3.10787 -0.00044 0.00000 0.02039 0.01993 -3.08793 D85 0.02117 0.00031 0.00000 -0.02088 -0.02070 0.00047 D86 -3.12897 -0.00031 0.00000 -0.03302 -0.03288 3.12134 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.297270 0.001800 NO RMS Displacement 0.078463 0.001200 NO Predicted change in Energy=-2.832624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566459 0.931809 -0.328079 2 6 0 0.670423 0.482724 -0.722229 3 6 0 0.232935 3.235647 -0.389935 4 6 0 -0.817947 2.314497 -0.212294 5 1 0 -1.358264 0.221659 -0.039953 6 1 0 -1.800611 2.661381 0.148021 7 6 0 1.698900 1.376956 -1.317828 8 1 0 2.666207 1.217809 -0.766703 9 1 0 1.893077 1.047148 -2.377394 10 6 0 1.337954 2.860535 -1.324498 11 1 0 2.256169 3.464351 -1.099552 12 1 0 0.995471 3.153979 -2.356455 13 1 0 -0.057800 4.304978 -0.491379 14 1 0 0.920273 -0.589845 -0.687880 15 6 0 1.069803 3.345184 1.196186 16 1 0 1.496449 4.351630 1.032857 17 6 0 1.880217 2.212569 1.398462 18 1 0 2.854372 2.018777 0.958702 19 6 0 -0.014508 3.241838 2.257230 20 6 0 1.306310 1.388073 2.455439 21 8 0 1.573710 0.331638 3.006870 22 8 0 -0.930313 3.978198 2.591056 23 8 0 0.144070 2.051850 2.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373648 0.000000 3 C 2.439370 2.807205 0.000000 4 C 1.410134 2.414678 1.408696 0.000000 5 H 1.101946 2.156206 3.426153 2.168321 0.000000 6 H 2.177434 3.407328 2.180478 1.102626 2.486614 7 C 2.511894 1.487331 2.542591 2.904429 3.509120 8 H 3.274801 2.127318 3.183462 3.694512 4.209139 9 H 3.203485 2.133783 3.390514 3.693708 4.088555 10 C 2.887841 2.542108 1.495053 2.486577 3.985388 11 H 3.869906 3.398097 2.156233 3.399939 4.970104 12 H 3.389982 3.148326 2.110766 2.930980 4.416418 13 H 3.415212 3.897849 1.112783 2.148890 4.309117 14 H 2.157605 1.101821 3.898152 3.418010 2.504012 15 C 3.290155 3.468934 1.796699 2.570940 4.144872 16 H 4.219350 4.327942 2.205952 3.325168 5.133904 17 C 3.256918 2.992206 2.637915 3.144044 4.064545 18 H 3.813055 3.155095 3.189284 3.865826 4.687563 19 C 3.510656 4.118132 2.658712 2.757539 4.025446 20 C 3.385766 3.364755 3.558345 3.533769 3.832422 21 O 4.007793 3.839912 4.665750 4.473786 4.229858 22 O 4.234881 5.075288 3.284941 3.261793 4.606185 23 O 3.545581 4.037126 3.554107 3.325392 3.821863 6 7 8 9 10 6 H 0.000000 7 C 4.005625 0.000000 8 H 4.782581 1.124611 0.000000 9 H 4.756763 1.126569 1.794764 0.000000 10 C 3.472544 1.526870 2.184934 2.169130 0.000000 11 H 4.319568 2.171500 2.307784 2.758185 1.121746 12 H 3.785912 2.175171 3.011216 2.290168 1.126206 13 H 2.479442 3.513164 4.126333 4.239862 2.174542 14 H 4.321158 2.207125 2.514381 2.545693 3.533392 15 C 3.131376 3.254221 3.305626 4.327727 2.580821 16 H 3.809263 3.796760 3.798366 4.765157 2.793852 17 C 3.913251 2.847693 2.509037 3.951640 2.851039 18 H 4.768544 2.632421 1.911539 3.605231 2.867244 19 C 2.824156 4.381163 4.519635 5.471314 3.847508 20 C 4.074119 3.793651 3.501501 4.880245 4.056731 21 O 4.998675 4.450996 4.027245 5.440978 5.021120 22 O 2.908581 5.381319 5.641742 6.422467 4.661091 23 O 3.472870 4.601437 4.576625 5.705854 4.520695 11 12 13 14 15 11 H 0.000000 12 H 1.807069 0.000000 13 H 2.535938 2.431602 0.000000 14 H 4.288426 4.099514 4.995451 0.000000 15 C 2.586905 3.558559 2.245121 4.365377 0.000000 16 H 2.431380 3.629433 2.177421 5.264132 1.105277 17 C 2.819287 3.970949 3.421343 3.623236 1.407304 18 H 2.585332 3.966670 3.976204 3.641000 2.236167 19 C 4.058753 4.723756 2.947371 4.922325 1.520601 20 C 4.225059 5.135111 4.364959 3.733850 2.339218 21 O 5.209831 6.088121 5.539585 3.863584 3.551614 22 O 4.902887 5.372695 3.220166 5.919721 2.519293 23 O 4.789206 5.495890 4.126706 4.570388 2.375061 16 17 18 19 20 16 H 0.000000 17 C 2.203754 0.000000 18 H 2.700307 1.086242 0.000000 19 C 2.239134 2.320961 3.378243 0.000000 20 C 3.292805 1.458205 2.243770 2.284796 0.000000 21 O 4.479178 2.493756 2.946442 3.399068 1.221324 22 O 2.908026 3.526869 4.563743 1.221624 3.424854 23 O 3.291199 2.340640 3.369306 1.391106 1.430397 21 22 23 21 O 0.000000 22 O 4.443021 0.000000 23 O 2.237228 2.236352 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 -1.187226 -0.180995 1.673874 2 6 0 -1.826630 -1.084291 0.860163 3 6 0 -0.983638 1.378460 -0.190844 4 6 0 -0.809037 1.082696 1.175342 5 1 0 -0.907852 -0.450826 2.705100 6 1 0 -0.256673 1.781777 1.824930 7 6 0 -2.410066 -0.709589 -0.455647 8 1 0 -2.040175 -1.440428 -1.226233 9 1 0 -3.526408 -0.853656 -0.408928 10 6 0 -2.118646 0.719635 -0.907006 11 1 0 -1.933635 0.726351 -2.013370 12 1 0 -3.026637 1.359413 -0.721055 13 1 0 -0.863376 2.444639 -0.485949 14 1 0 -2.006894 -2.118483 1.194768 15 6 0 0.459216 0.714070 -1.030419 16 1 0 0.403892 1.386650 -1.905755 17 6 0 0.350903 -0.683730 -1.152595 18 1 0 -0.252404 -1.232447 -1.870128 19 6 0 1.635493 0.932258 -0.091807 20 6 0 1.329447 -1.323992 -0.281459 21 8 0 1.653628 -2.465285 0.008348 22 8 0 2.216616 1.932145 0.301751 23 8 0 2.101165 -0.300625 0.353528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073160 0.8208312 0.6540592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6204569558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.340765384270E-01 A.U. after 15 cycles Convg = 0.4395D-08 -V/T = 0.9993 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 0.011673765 -0.006008065 -0.004308286 2 6 -0.006583956 0.012458295 0.000002669 3 6 -0.006646605 0.001262292 0.000790588 4 6 0.003033928 0.002675547 0.001892037 5 1 0.000608688 -0.000161592 0.000773379 6 1 0.000209191 0.000114308 -0.000149516 7 6 -0.003792064 -0.000383048 0.000149462 8 1 0.000726620 -0.001065498 -0.002806616 9 1 -0.001470784 -0.000468186 0.000144373 10 6 0.003441525 -0.007722790 -0.008170797 11 1 0.000221299 -0.000097005 0.000021355 12 1 0.001674304 -0.001004124 -0.000888845 13 1 -0.003542220 0.001385082 -0.000784022 14 1 0.000134546 0.000430914 0.000682281 15 6 -0.003742692 -0.000223738 0.006506670 16 1 0.001787411 0.001001149 -0.000088118 17 6 0.002399596 -0.003735367 0.005953665 18 1 -0.000448584 -0.000267974 0.001997074 19 6 0.002283269 -0.000507944 -0.000251927 20 6 -0.001242772 0.004960805 -0.002204349 21 8 -0.000412720 -0.001079228 0.000236121 22 8 -0.000325301 -0.000216345 -0.000495962 23 8 0.000013556 -0.001347489 0.000998764 ------------------------------------------------------------------- Cartesian Forces: Max 0.012458295 RMS 0.003411881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012473389 RMS 0.002139516 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07532 -0.00947 -0.00124 0.00342 0.00666 Eigenvalues --- 0.00784 0.01037 0.01434 0.01651 0.01888 Eigenvalues --- 0.02003 0.02190 0.02464 0.02581 0.02760 Eigenvalues --- 0.02962 0.03098 0.03308 0.03488 0.03682 Eigenvalues --- 0.03813 0.03922 0.04012 0.04184 0.04624 Eigenvalues --- 0.05833 0.06209 0.06500 0.06997 0.07300 Eigenvalues --- 0.07737 0.08949 0.09723 0.10228 0.10545 Eigenvalues --- 0.11388 0.12667 0.15101 0.15727 0.20134 Eigenvalues --- 0.20903 0.24319 0.27804 0.28982 0.31120 Eigenvalues --- 0.32544 0.34761 0.38077 0.38909 0.39862 Eigenvalues --- 0.39973 0.40042 0.40389 0.40546 0.40786 Eigenvalues --- 0.41987 0.44033 0.44174 0.47556 0.50557 Eigenvalues --- 0.65944 0.94631 0.95538 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D65 D67 1 0.77835 0.32224 -0.18439 0.14344 0.14059 D74 R18 D73 R7 D66 1 -0.13431 -0.11176 -0.11035 -0.09559 0.09527 RFO step: Lambda0=1.017657474D-03 Lambda=-1.35684927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.10608036 RMS(Int)= 0.00400503 Iteration 2 RMS(Cart)= 0.00543433 RMS(Int)= 0.00119901 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00119898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59582 -0.01247 0.00000 -0.02034 -0.01998 2.57584 R2 2.66477 -0.00013 0.00000 -0.00929 -0.00848 2.65629 R3 2.08238 -0.00013 0.00000 0.00027 0.00027 2.08264 R4 2.81065 -0.00539 0.00000 -0.03693 -0.03771 2.77294 R5 2.08214 -0.00037 0.00000 0.00315 0.00315 2.08529 R6 5.65445 0.00297 0.00000 0.00395 0.00390 5.65835 R7 2.66205 -0.00569 0.00000 0.01085 0.01130 2.67335 R8 2.82524 0.01053 0.00000 0.07534 0.07530 2.90054 R9 2.10286 0.00233 0.00000 0.00965 0.00965 2.11250 R10 3.39527 0.00724 0.00000 -0.09460 -0.09440 3.30087 R11 2.08366 -0.00020 0.00000 -0.00039 -0.00039 2.08327 R12 2.12521 -0.00060 0.00000 -0.00057 -0.00057 2.12464 R13 2.12891 -0.00025 0.00000 0.00143 0.00143 2.13034 R14 2.88537 -0.00371 0.00000 -0.01602 -0.01699 2.86837 R15 2.11979 0.00013 0.00000 0.00083 0.00083 2.12062 R16 2.12822 0.00004 0.00000 -0.00577 -0.00577 2.12245 R17 2.08867 0.00161 0.00000 0.01013 0.01013 2.09880 R18 2.65942 0.00134 0.00000 0.03335 0.03368 2.69310 R19 2.87352 -0.00117 0.00000 0.00625 0.00645 2.87997 R20 2.05270 -0.00116 0.00000 -0.00326 -0.00326 2.04944 R21 2.75561 -0.00210 0.00000 -0.02379 -0.02385 2.73176 R22 2.30853 -0.00002 0.00000 0.00038 0.00038 2.30892 R23 2.62881 0.00029 0.00000 -0.00703 -0.00713 2.62168 R24 2.30797 0.00095 0.00000 0.00209 0.00209 2.31006 R25 2.70306 -0.00080 0.00000 -0.00013 -0.00035 2.70271 A1 2.09984 0.00219 0.00000 -0.01498 -0.01640 2.08344 A2 2.10755 -0.00144 0.00000 0.00786 0.00804 2.11559 A3 2.07406 -0.00074 0.00000 0.00986 0.01001 2.08408 A4 2.14241 0.00286 0.00000 0.04663 0.04868 2.19109 A5 2.11004 -0.00108 0.00000 -0.02459 -0.02749 2.08255 A6 1.54249 -0.00273 0.00000 -0.08556 -0.09009 1.45240 A7 2.02745 -0.00189 0.00000 -0.02139 -0.02057 2.00689 A8 1.22031 0.00736 0.00000 0.14206 0.14245 1.36276 A9 2.03643 -0.00182 0.00000 -0.03295 -0.03357 2.00286 A10 2.05572 -0.00258 0.00000 -0.01490 -0.01380 2.04192 A11 2.03193 0.00038 0.00000 -0.04256 -0.04176 1.99016 A12 1.85044 -0.00426 0.00000 -0.04326 -0.04427 1.80617 A13 1.95760 0.00114 0.00000 0.00327 -0.00132 1.95628 A14 1.79555 0.00577 0.00000 0.06956 0.06864 1.86420 A15 1.71488 0.00045 0.00000 0.05622 0.05608 1.77096 A16 2.09183 -0.00107 0.00000 0.00007 -0.00151 2.09032 A17 2.08776 0.00089 0.00000 0.01157 0.01215 2.09992 A18 2.09477 0.00026 0.00000 -0.00806 -0.00753 2.08724 A19 1.88962 0.00048 0.00000 0.01278 0.01332 1.90294 A20 1.89632 -0.00049 0.00000 -0.00990 -0.00946 1.88685 A21 2.00696 -0.00070 0.00000 -0.01500 -0.01630 1.99067 A22 1.84547 -0.00059 0.00000 -0.01298 -0.01321 1.83226 A23 1.92087 0.00066 0.00000 0.00716 0.00716 1.92804 A24 1.89768 0.00062 0.00000 0.01756 0.01828 1.91595 A25 1.99960 -0.00139 0.00000 0.00771 0.00646 2.00606 A26 1.92261 0.00100 0.00000 -0.01480 -0.01463 1.90798 A27 1.85735 0.00131 0.00000 0.00464 0.00470 1.86205 A28 1.90566 -0.00031 0.00000 -0.02153 -0.02158 1.88408 A29 1.90611 -0.00018 0.00000 0.02174 0.02226 1.92836 A30 1.86755 -0.00036 0.00000 0.00343 0.00346 1.87101 A31 1.67585 0.00059 0.00000 0.06579 0.06750 1.74334 A32 1.92415 -0.00012 0.00000 0.02956 0.02707 1.95122 A33 1.85429 -0.00002 0.00000 -0.01492 -0.01330 1.84099 A34 2.13152 -0.00036 0.00000 -0.05211 -0.05267 2.07885 A35 2.02668 0.00046 0.00000 0.00620 0.00370 2.03038 A36 1.82931 -0.00045 0.00000 -0.01982 -0.02031 1.80900 A37 1.70175 -0.00178 0.00000 -0.01824 -0.02174 1.68000 A38 1.54332 0.00088 0.00000 -0.06122 -0.06104 1.48228 A39 1.59852 0.00057 0.00000 0.07192 0.07277 1.67129 A40 2.21659 0.00004 0.00000 -0.02323 -0.02450 2.19209 A41 1.90985 -0.00042 0.00000 0.00677 0.00691 1.91676 A42 2.14783 0.00042 0.00000 0.01925 0.02023 2.16805 A43 2.32441 -0.00042 0.00000 -0.00362 -0.00374 2.32068 A44 1.90645 0.00056 0.00000 0.00830 0.00852 1.91497 A45 2.05220 -0.00014 0.00000 -0.00471 -0.00481 2.04739 A46 2.38939 -0.00019 0.00000 0.00848 0.00850 2.39789 A47 1.88927 0.00122 0.00000 0.00338 0.00328 1.89255 A48 2.00426 -0.00102 0.00000 -0.01200 -0.01193 1.99233 A49 1.88741 -0.00095 0.00000 -0.00042 -0.00061 1.88681 D1 -0.23337 -0.00207 0.00000 -0.00068 -0.00026 -0.23363 D2 2.99859 -0.00031 0.00000 -0.00841 -0.00819 2.99040 D3 0.89666 0.00408 0.00000 0.09719 0.09296 0.98962 D4 2.97216 -0.00232 0.00000 -0.05170 -0.05066 2.92150 D5 -0.07907 -0.00056 0.00000 -0.05943 -0.05859 -0.13766 D6 -2.18099 0.00383 0.00000 0.04618 0.04256 -2.13843 D7 -0.09496 -0.00022 0.00000 -0.05020 -0.05093 -0.14589 D8 -3.09429 -0.00088 0.00000 -0.07820 -0.07811 3.11078 D9 2.98391 0.00000 0.00000 -0.00021 -0.00150 2.98241 D10 -0.01542 -0.00067 0.00000 -0.02821 -0.02868 -0.04410 D11 2.26437 0.00171 0.00000 0.06475 0.06471 2.32908 D12 -2.02242 0.00101 0.00000 0.05105 0.05116 -1.97126 D13 0.10842 0.00096 0.00000 0.05601 0.05660 0.16502 D14 -0.96361 0.00005 0.00000 0.07178 0.07180 -0.89181 D15 1.03279 -0.00065 0.00000 0.05808 0.05825 1.09104 D16 -3.11956 -0.00069 0.00000 0.06304 0.06370 -3.05587 D17 0.96799 0.00123 0.00000 0.09384 0.09410 1.06209 D18 2.96439 0.00053 0.00000 0.08014 0.08054 3.04493 D19 -1.18796 0.00048 0.00000 0.08510 0.08599 -1.10197 D20 -0.73271 -0.00287 0.00000 -0.17878 -0.17531 -0.90801 D21 -2.95156 -0.00292 0.00000 -0.14527 -0.14370 -3.09527 D22 1.18421 -0.00334 0.00000 -0.16254 -0.15967 1.02454 D23 1.46493 -0.00063 0.00000 -0.12941 -0.12908 1.33584 D24 -0.75393 -0.00068 0.00000 -0.09590 -0.09748 -0.85141 D25 -2.90134 -0.00110 0.00000 -0.11317 -0.11344 -3.01479 D26 -2.89870 0.00055 0.00000 -0.08989 -0.09015 -2.98885 D27 1.16563 0.00050 0.00000 -0.05638 -0.05855 1.10708 D28 -0.98178 0.00008 0.00000 -0.07365 -0.07451 -1.05629 D29 0.53218 0.00004 0.00000 0.01648 0.01682 0.54900 D30 -2.75225 0.00076 0.00000 0.04621 0.04542 -2.70683 D31 2.93293 -0.00087 0.00000 -0.05376 -0.05289 2.88004 D32 -0.35150 -0.00016 0.00000 -0.02403 -0.02429 -0.37579 D33 -1.46480 -0.00278 0.00000 -0.03216 -0.03042 -1.49522 D34 1.53396 -0.00206 0.00000 -0.00243 -0.00182 1.53214 D35 -0.62316 -0.00027 0.00000 0.03978 0.04015 -0.58301 D36 -2.77963 0.00037 0.00000 0.07435 0.07525 -2.70438 D37 1.48505 -0.00043 0.00000 0.07521 0.07598 1.56103 D38 -3.05370 0.00083 0.00000 0.12529 0.12471 -2.92899 D39 1.07302 0.00147 0.00000 0.15986 0.15980 1.23282 D40 -0.94549 0.00067 0.00000 0.16072 0.16054 -0.78495 D41 1.40377 -0.00285 0.00000 0.02706 0.02551 1.42929 D42 -0.75269 -0.00220 0.00000 0.06163 0.06061 -0.69208 D43 -2.77120 -0.00300 0.00000 0.06249 0.06135 -2.70986 D44 -2.72237 -0.00071 0.00000 -0.11172 -0.11138 -2.83375 D45 1.33540 -0.00057 0.00000 -0.10031 -0.10218 1.23322 D46 -0.63740 0.00001 0.00000 -0.08335 -0.08398 -0.72138 D47 1.39183 0.00134 0.00000 -0.10927 -0.10764 1.28419 D48 -0.83358 0.00148 0.00000 -0.09786 -0.09844 -0.93202 D49 -2.80638 0.00207 0.00000 -0.08090 -0.08024 -2.88662 D50 -0.61703 -0.00155 0.00000 -0.14934 -0.14993 -0.76695 D51 -2.84243 -0.00141 0.00000 -0.13793 -0.14073 -2.98317 D52 1.46795 -0.00083 0.00000 -0.12097 -0.12253 1.34542 D53 0.30522 -0.00005 0.00000 -0.06896 -0.06881 0.23641 D54 2.47073 0.00002 0.00000 -0.09981 -0.10001 2.37072 D55 -1.77586 -0.00069 0.00000 -0.09559 -0.09581 -1.87167 D56 -1.83404 -0.00070 0.00000 -0.08053 -0.08005 -1.91409 D57 0.33147 -0.00063 0.00000 -0.11139 -0.11125 0.22022 D58 2.36806 -0.00133 0.00000 -0.10716 -0.10705 2.26102 D59 2.43532 -0.00070 0.00000 -0.07884 -0.07864 2.35667 D60 -1.68236 -0.00063 0.00000 -0.10969 -0.10985 -1.79220 D61 0.35424 -0.00133 0.00000 -0.10547 -0.10565 0.24859 D62 -0.27818 0.00061 0.00000 0.10431 0.10362 -0.17456 D63 1.35722 0.00037 0.00000 0.00873 0.00813 1.36535 D64 -1.92515 0.00071 0.00000 0.03275 0.03246 -1.89269 D65 -2.22109 0.00014 0.00000 0.02514 0.02645 -2.19463 D66 -0.58569 -0.00009 0.00000 -0.07044 -0.06903 -0.65472 D67 2.41513 0.00025 0.00000 -0.04642 -0.04471 2.37042 D68 1.71060 0.00030 0.00000 0.09009 0.08946 1.80005 D69 -2.93720 0.00007 0.00000 -0.00549 -0.00603 -2.94323 D70 0.06363 0.00040 0.00000 0.01853 0.01829 0.08192 D71 -1.18631 -0.00016 0.00000 -0.01222 -0.01379 -1.20010 D72 1.97297 -0.00060 0.00000 -0.01005 -0.01163 1.96134 D73 0.65216 0.00073 0.00000 0.06041 0.06106 0.71322 D74 -2.47174 0.00030 0.00000 0.06257 0.06322 -2.40852 D75 3.05946 0.00018 0.00000 -0.02996 -0.02939 3.03008 D76 -0.06444 -0.00025 0.00000 -0.02779 -0.02722 -0.09167 D77 1.40638 0.00088 0.00000 -0.00373 -0.00203 1.40435 D78 -1.76274 0.00127 0.00000 -0.01118 -0.00891 -1.77165 D79 3.12602 -0.00084 0.00000 0.00337 0.00251 3.12853 D80 -0.04310 -0.00045 0.00000 -0.00408 -0.00436 -0.04746 D81 -0.14967 -0.00055 0.00000 0.02218 0.02211 -0.12756 D82 2.96439 -0.00016 0.00000 0.01473 0.01524 2.97963 D83 0.03911 0.00000 0.00000 0.02670 0.02629 0.06540 D84 -3.08793 -0.00035 0.00000 0.02850 0.02808 -3.05985 D85 0.00047 0.00030 0.00000 -0.01438 -0.01385 -0.01338 D86 3.12134 0.00060 0.00000 -0.01969 -0.01865 3.10269 Item Value Threshold Converged? Maximum Force 0.012473 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.545164 0.001800 NO RMS Displacement 0.105307 0.001200 NO Predicted change in Energy=-8.038688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458469 0.895377 -0.261109 2 6 0 0.746221 0.516624 -0.774184 3 6 0 0.265704 3.223492 -0.345396 4 6 0 -0.749206 2.263587 -0.122124 5 1 0 -1.203411 0.148654 0.058362 6 1 0 -1.729668 2.587739 0.263816 7 6 0 1.694668 1.398403 -1.464186 8 1 0 2.726424 1.218746 -1.055192 9 1 0 1.749254 1.078084 -2.543666 10 6 0 1.340751 2.872213 -1.383085 11 1 0 2.279940 3.441206 -1.151842 12 1 0 0.964488 3.241290 -2.374892 13 1 0 -0.114570 4.267189 -0.470936 14 1 0 1.032786 -0.548743 -0.750506 15 6 0 1.071782 3.331137 1.200492 16 1 0 1.605602 4.296345 1.070392 17 6 0 1.824671 2.155693 1.487684 18 1 0 2.797013 1.911977 1.073761 19 6 0 -0.040775 3.308934 2.241809 20 6 0 1.175111 1.401430 2.535957 21 8 0 1.363946 0.356670 3.141889 22 8 0 -0.916838 4.106134 2.541557 23 8 0 0.025012 2.131199 2.972090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363076 0.000000 3 C 2.439600 2.782425 0.000000 4 C 1.405647 2.390264 1.414677 0.000000 5 H 1.102087 2.151650 3.431610 2.170672 0.000000 6 H 2.180730 3.390720 2.181016 1.102420 2.503656 7 C 2.517226 1.467375 2.573826 2.919280 3.504125 8 H 3.298284 2.119704 3.252378 3.747308 4.222405 9 H 3.180800 2.110067 3.411171 3.675811 4.043838 10 C 2.898949 2.504601 1.534901 2.515625 3.996037 11 H 3.843635 3.323868 2.180573 3.409227 4.943604 12 H 3.463552 3.167603 2.146502 2.994598 4.492762 13 H 3.395794 3.860007 1.117888 2.130459 4.292792 14 H 2.132799 1.103489 3.870695 3.388150 2.478146 15 C 3.226589 3.453522 1.746744 2.490979 4.075434 16 H 4.195220 4.292702 2.225039 3.331565 5.110588 17 C 3.139969 2.994269 2.632632 3.037757 3.903902 18 H 3.662447 3.093163 3.184588 3.758915 4.488178 19 C 3.502046 4.184802 2.606695 2.680075 4.013295 20 C 3.278453 3.453094 3.528332 3.392891 3.655857 21 O 3.897666 3.967719 4.646069 4.330765 4.017802 22 O 4.286490 5.161829 3.242215 3.243189 4.680815 23 O 3.494938 4.142651 3.500964 3.192351 3.732201 6 7 8 9 10 6 H 0.000000 7 C 4.015793 0.000000 8 H 4.844655 1.124310 0.000000 9 H 4.718466 1.127325 1.786114 0.000000 10 C 3.495810 1.517877 2.182099 2.175483 0.000000 11 H 4.336986 2.147823 2.268925 2.793412 1.122186 12 H 3.827321 2.181463 2.989434 2.307337 1.123153 13 H 2.443145 3.534094 4.207804 4.235616 2.212676 14 H 4.300874 2.176879 2.466832 2.524938 3.492555 15 C 3.046002 3.350217 3.505445 4.421983 2.637769 16 H 3.833267 3.850986 3.904609 4.841411 2.849184 17 C 3.783893 3.050234 2.856089 4.173573 2.998148 18 H 4.647958 2.814267 2.240087 3.857325 3.013112 19 C 2.699063 4.516225 4.785028 5.575094 3.903741 20 C 3.873977 4.033745 3.916159 5.122184 4.189216 21 O 4.778224 4.733974 4.496110 5.744079 5.177247 22 O 2.855577 5.495247 5.877667 6.491273 4.692769 23 O 3.259154 4.796383 4.934491 5.874149 4.609536 11 12 13 14 15 11 H 0.000000 12 H 1.807271 0.000000 13 H 2.622891 2.416998 0.000000 14 H 4.199542 4.124032 4.958607 0.000000 15 C 2.646740 3.578121 2.253285 4.342969 0.000000 16 H 2.474736 3.659802 2.309878 5.207559 1.110638 17 C 2.971011 4.103404 3.472069 3.598687 1.425128 18 H 2.749402 4.125339 4.050979 3.534910 2.237521 19 C 4.113402 4.725363 2.877965 4.998815 1.524013 20 C 4.356741 5.248417 4.349398 3.824170 2.349024 21 O 5.365588 6.238227 5.525457 4.010010 3.563964 22 O 4.929778 5.334680 3.121648 6.025495 2.520651 23 O 4.879306 5.541221 4.054179 4.696320 2.382045 16 17 18 19 20 16 H 0.000000 17 C 2.191920 0.000000 18 H 2.665461 1.084518 0.000000 19 C 2.248945 2.319172 3.371775 0.000000 20 C 3.273185 1.445586 2.242598 2.281112 0.000000 21 O 4.457638 2.486996 2.958009 3.391054 1.222430 22 O 2.926296 3.525725 4.556472 1.221827 3.419313 23 O 3.286727 2.332988 3.366853 1.387335 1.430210 21 22 23 21 O 0.000000 22 O 4.429543 0.000000 23 O 2.229468 2.229979 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 -1.122722 -0.407404 1.593244 2 6 0 -1.904351 -1.121432 0.734643 3 6 0 -0.938217 1.356966 -0.081453 4 6 0 -0.700912 0.883412 1.230319 5 1 0 -0.805118 -0.828417 2.560958 6 1 0 -0.092676 1.485906 1.924854 7 6 0 -2.594756 -0.579754 -0.441416 8 1 0 -2.418009 -1.262481 -1.317041 9 1 0 -3.704658 -0.631547 -0.250898 10 6 0 -2.199375 0.843680 -0.789930 11 1 0 -2.049696 0.898928 -1.900715 12 1 0 -3.027712 1.556454 -0.530542 13 1 0 -0.811688 2.461704 -0.196419 14 1 0 -2.116090 -2.182413 0.951842 15 6 0 0.429623 0.754768 -0.985604 16 1 0 0.371319 1.411331 -1.879496 17 6 0 0.368984 -0.658554 -1.158327 18 1 0 -0.251097 -1.180441 -1.878961 19 6 0 1.637233 0.954599 -0.077661 20 6 0 1.373474 -1.296284 -0.337339 21 8 0 1.746834 -2.434643 -0.094284 22 8 0 2.223901 1.949524 0.320844 23 8 0 2.130707 -0.278505 0.323135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470697 0.7985179 0.6358133 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.9593380577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.350943433537E-01 A.U. after 15 cycles Convg = 0.5808D-08 -V/T = 0.9993 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 -0.004363406 0.004589587 -0.004003923 2 6 0.003140373 -0.011620631 0.005928484 3 6 0.015166349 0.000027593 -0.004403292 4 6 -0.005648468 -0.001997700 -0.003722095 5 1 0.001148200 -0.000129765 0.002216298 6 1 -0.000089667 -0.000377350 0.000896974 7 6 -0.000770896 0.006091418 -0.002145950 8 1 0.001085436 0.000827422 0.001647062 9 1 -0.001159634 0.000679693 -0.000920518 10 6 -0.008197473 0.006674949 0.012378336 11 1 -0.001574495 0.002070767 0.000700408 12 1 0.000177820 -0.001744295 -0.000069986 13 1 0.002178176 -0.000070033 -0.000345477 14 1 0.000252637 -0.001882792 0.000073067 15 6 -0.002446455 -0.004268994 -0.003115088 16 1 -0.001636925 -0.000328473 -0.000791784 17 6 0.003113058 0.000234790 -0.007560176 18 1 -0.000180824 -0.001758037 0.000575538 19 6 0.002478459 0.002737204 0.000510962 20 6 0.000128384 0.002086605 0.001292073 21 8 0.000157738 -0.002671087 0.000071647 22 8 -0.001892108 0.001469084 -0.000884552 23 8 -0.001066279 -0.000639956 0.001671990 ------------------------------------------------------------------- Cartesian Forces: Max 0.015166349 RMS 0.003847683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016277713 RMS 0.002013520 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07710 -0.00348 -0.00120 0.00373 0.00698 Eigenvalues --- 0.00795 0.01044 0.01459 0.01657 0.01887 Eigenvalues --- 0.02018 0.02191 0.02489 0.02581 0.02803 Eigenvalues --- 0.02962 0.03117 0.03310 0.03482 0.03682 Eigenvalues --- 0.03814 0.03937 0.04004 0.04194 0.04635 Eigenvalues --- 0.06067 0.06298 0.06514 0.07301 0.07514 Eigenvalues --- 0.07854 0.08996 0.09785 0.10365 0.10692 Eigenvalues --- 0.11617 0.12650 0.15123 0.15715 0.20104 Eigenvalues --- 0.20935 0.25529 0.27801 0.29027 0.31063 Eigenvalues --- 0.32519 0.34670 0.38067 0.38947 0.39862 Eigenvalues --- 0.39977 0.40043 0.40395 0.40549 0.40833 Eigenvalues --- 0.41982 0.44066 0.44174 0.47636 0.50513 Eigenvalues --- 0.65713 0.94627 0.95560 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D74 D67 1 0.78306 0.31537 -0.18060 -0.14080 0.13762 D65 D73 R18 R7 D66 1 0.12746 -0.11690 -0.11193 -0.10034 0.09694 RFO step: Lambda0=3.303863319D-04 Lambda=-6.33220742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.04809372 RMS(Int)= 0.00456530 Iteration 2 RMS(Cart)= 0.00717341 RMS(Int)= 0.00045174 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00045166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57584 0.00352 0.00000 -0.00294 -0.00338 2.57246 R2 2.65629 0.00057 0.00000 0.00042 0.00055 2.65684 R3 2.08264 -0.00005 0.00000 0.00008 0.00008 2.08272 R4 2.77294 0.00558 0.00000 0.01551 0.01581 2.78875 R5 2.08529 0.00188 0.00000 -0.00021 -0.00021 2.08509 R6 5.65835 -0.00317 0.00000 -0.25939 -0.26009 5.39826 R7 2.67335 0.00560 0.00000 -0.00227 -0.00167 2.67168 R8 2.90054 -0.01628 0.00000 -0.05200 -0.05224 2.84831 R9 2.11250 -0.00077 0.00000 -0.00319 -0.00319 2.10931 R10 3.30087 -0.00490 0.00000 0.05326 0.05393 3.35480 R11 2.08327 0.00028 0.00000 -0.00199 -0.00199 2.08128 R12 2.12464 0.00146 0.00000 -0.00025 -0.00025 2.12439 R13 2.13034 0.00063 0.00000 0.00064 0.00064 2.13098 R14 2.86837 0.00153 0.00000 0.00446 0.00444 2.87281 R15 2.12062 -0.00012 0.00000 0.00083 0.00083 2.12146 R16 2.12245 -0.00057 0.00000 0.00270 0.00270 2.12515 R17 2.09880 -0.00098 0.00000 -0.00415 -0.00415 2.09465 R18 2.69310 0.00100 0.00000 -0.00660 -0.00608 2.68703 R19 2.87997 -0.00029 0.00000 -0.01116 -0.01126 2.86871 R20 2.04944 0.00001 0.00000 -0.00106 -0.00106 2.04838 R21 2.73176 0.00183 0.00000 0.01604 0.01632 2.74808 R22 2.30892 0.00210 0.00000 0.00050 0.00050 2.30941 R23 2.62168 0.00181 0.00000 0.00792 0.00757 2.62925 R24 2.31006 0.00234 0.00000 0.00092 0.00092 2.31098 R25 2.70271 0.00176 0.00000 -0.00230 -0.00242 2.70029 A1 2.08344 0.00043 0.00000 0.01125 0.01089 2.09433 A2 2.11559 -0.00045 0.00000 -0.00941 -0.00959 2.10600 A3 2.08408 0.00001 0.00000 -0.00230 -0.00248 2.08160 A4 2.19109 -0.00515 0.00000 -0.03173 -0.03270 2.15839 A5 2.08255 0.00126 0.00000 0.00789 0.00790 2.09045 A6 1.45240 0.00252 0.00000 0.01070 0.01153 1.46393 A7 2.00689 0.00394 0.00000 0.02153 0.02200 2.02889 A8 1.36276 -0.00583 0.00000 0.03863 0.03930 1.40206 A9 2.00286 0.00091 0.00000 -0.03720 -0.03728 1.96558 A10 2.04192 0.00133 0.00000 0.01287 0.01198 2.05390 A11 1.99016 -0.00018 0.00000 0.00890 0.00832 1.99848 A12 1.80617 0.00239 0.00000 -0.02018 -0.02010 1.78607 A13 1.95628 -0.00110 0.00000 0.01710 0.01691 1.97318 A14 1.86420 -0.00309 0.00000 -0.02777 -0.02736 1.83684 A15 1.77096 0.00059 0.00000 -0.00154 -0.00136 1.76960 A16 2.09032 -0.00020 0.00000 -0.01109 -0.01029 2.08003 A17 2.09992 -0.00044 0.00000 -0.00057 -0.00112 2.09880 A18 2.08724 0.00053 0.00000 0.00936 0.00887 2.09611 A19 1.90294 -0.00045 0.00000 0.00371 0.00359 1.90653 A20 1.88685 0.00005 0.00000 -0.01043 -0.01044 1.87642 A21 1.99067 0.00135 0.00000 0.01247 0.01274 2.00341 A22 1.83226 0.00099 0.00000 0.00624 0.00628 1.83854 A23 1.92804 -0.00114 0.00000 -0.00576 -0.00611 1.92193 A24 1.91595 -0.00079 0.00000 -0.00680 -0.00664 1.90931 A25 2.00606 0.00225 0.00000 -0.00358 -0.00407 2.00199 A26 1.90798 -0.00235 0.00000 0.00204 0.00221 1.91019 A27 1.86205 0.00009 0.00000 0.01389 0.01394 1.87600 A28 1.88408 0.00132 0.00000 0.01210 0.01218 1.89626 A29 1.92836 -0.00190 0.00000 -0.01730 -0.01705 1.91132 A30 1.87101 0.00042 0.00000 -0.00775 -0.00780 1.86321 A31 1.74334 -0.00148 0.00000 -0.04058 -0.03988 1.70347 A32 1.95122 0.00038 0.00000 -0.00292 -0.00280 1.94841 A33 1.84099 0.00075 0.00000 -0.00125 -0.00195 1.83904 A34 2.07885 0.00041 0.00000 0.01812 0.01720 2.09606 A35 2.03038 -0.00104 0.00000 0.00559 0.00477 2.03515 A36 1.80900 0.00101 0.00000 0.01639 0.01682 1.82582 A37 1.68000 0.00091 0.00000 0.04164 0.04071 1.72071 A38 1.48228 -0.00070 0.00000 -0.02992 -0.03032 1.45195 A39 1.67129 0.00012 0.00000 0.03379 0.03511 1.70640 A40 2.19209 0.00106 0.00000 0.01965 0.01971 2.21180 A41 1.91676 -0.00083 0.00000 -0.01478 -0.01564 1.90112 A42 2.16805 -0.00025 0.00000 -0.00955 -0.00957 2.15849 A43 2.32068 -0.00109 0.00000 0.00131 0.00130 2.32198 A44 1.91497 0.00006 0.00000 -0.00313 -0.00330 1.91167 A45 2.04739 0.00104 0.00000 0.00215 0.00214 2.04953 A46 2.39789 -0.00073 0.00000 -0.00946 -0.00971 2.38818 A47 1.89255 0.00026 0.00000 0.00637 0.00683 1.89938 A48 1.99233 0.00047 0.00000 0.00332 0.00309 1.99542 A49 1.88681 -0.00052 0.00000 -0.00291 -0.00310 1.88370 D1 -0.23363 0.00114 0.00000 -0.03883 -0.03843 -0.27206 D2 2.99040 0.00027 0.00000 -0.00415 -0.00440 2.98600 D3 0.98962 -0.00237 0.00000 0.03175 0.03116 1.02078 D4 2.92150 0.00257 0.00000 0.00175 0.00232 2.92382 D5 -0.13766 0.00170 0.00000 0.03643 0.03635 -0.10131 D6 -2.13843 -0.00093 0.00000 0.07233 0.07191 -2.06653 D7 -0.14589 0.00028 0.00000 0.00503 0.00546 -0.14044 D8 3.11078 0.00144 0.00000 0.02752 0.02785 3.13863 D9 2.98241 -0.00113 0.00000 -0.03487 -0.03478 2.94763 D10 -0.04410 0.00002 0.00000 -0.01238 -0.01239 -0.05649 D11 2.32908 -0.00047 0.00000 0.06446 0.06387 2.39295 D12 -1.97126 0.00049 0.00000 0.06825 0.06760 -1.90366 D13 0.16502 0.00041 0.00000 0.06020 0.05984 0.22486 D14 -0.89181 0.00028 0.00000 0.03067 0.03046 -0.86134 D15 1.09104 0.00123 0.00000 0.03445 0.03420 1.12523 D16 -3.05587 0.00115 0.00000 0.02640 0.02644 -3.02943 D17 1.06209 -0.00130 0.00000 0.00487 0.00601 1.06810 D18 3.04493 -0.00035 0.00000 0.00866 0.00974 3.05467 D19 -1.10197 -0.00043 0.00000 0.00061 0.00198 -1.09999 D20 -0.90801 0.00260 0.00000 -0.01983 -0.02032 -0.92834 D21 -3.09527 0.00161 0.00000 -0.03617 -0.03621 -3.13148 D22 1.02454 0.00191 0.00000 -0.02339 -0.02273 1.00182 D23 1.33584 -0.00197 0.00000 -0.07009 -0.06993 1.26591 D24 -0.85141 -0.00296 0.00000 -0.08643 -0.08582 -0.93723 D25 -3.01479 -0.00266 0.00000 -0.07366 -0.07233 -3.08712 D26 -2.98885 -0.00007 0.00000 -0.02898 -0.02967 -3.01852 D27 1.10708 -0.00106 0.00000 -0.04532 -0.04556 1.06152 D28 -1.05629 -0.00076 0.00000 -0.03255 -0.03207 -1.08837 D29 0.54900 0.00086 0.00000 0.01939 0.01966 0.56866 D30 -2.70683 -0.00035 0.00000 -0.00357 -0.00336 -2.71019 D31 2.88004 0.00038 0.00000 0.07045 0.07062 2.95065 D32 -0.37579 -0.00083 0.00000 0.04748 0.04760 -0.32819 D33 -1.49522 0.00233 0.00000 0.06107 0.06116 -1.43406 D34 1.53214 0.00112 0.00000 0.03810 0.03814 1.57028 D35 -0.58301 -0.00020 0.00000 0.00378 0.00368 -0.57933 D36 -2.70438 -0.00171 0.00000 -0.01106 -0.01107 -2.71545 D37 1.56103 -0.00109 0.00000 -0.01040 -0.01051 1.55052 D38 -2.92899 -0.00012 0.00000 -0.04273 -0.04281 -2.97180 D39 1.23282 -0.00163 0.00000 -0.05757 -0.05756 1.17527 D40 -0.78495 -0.00100 0.00000 -0.05691 -0.05700 -0.84195 D41 1.42929 0.00139 0.00000 -0.03387 -0.03397 1.39532 D42 -0.69208 -0.00012 0.00000 -0.04872 -0.04871 -0.74079 D43 -2.70986 0.00051 0.00000 -0.04806 -0.04815 -2.75801 D44 -2.83375 0.00018 0.00000 -0.05978 -0.05914 -2.89289 D45 1.23322 0.00043 0.00000 -0.05429 -0.05368 1.17954 D46 -0.72138 -0.00133 0.00000 -0.07146 -0.07103 -0.79242 D47 1.28419 -0.00109 0.00000 -0.05031 -0.04998 1.23422 D48 -0.93202 -0.00083 0.00000 -0.04482 -0.04452 -0.97654 D49 -2.88662 -0.00260 0.00000 -0.06199 -0.06187 -2.94850 D50 -0.76695 0.00107 0.00000 -0.05795 -0.05773 -0.82468 D51 -2.98317 0.00133 0.00000 -0.05245 -0.05227 -3.03544 D52 1.34542 -0.00044 0.00000 -0.06962 -0.06962 1.27579 D53 0.23641 -0.00026 0.00000 -0.04221 -0.04238 0.19403 D54 2.37072 -0.00078 0.00000 -0.03286 -0.03306 2.33766 D55 -1.87167 -0.00054 0.00000 -0.04468 -0.04485 -1.91652 D56 -1.91409 0.00023 0.00000 -0.05184 -0.05180 -1.96589 D57 0.22022 -0.00028 0.00000 -0.04249 -0.04248 0.17774 D58 2.26102 -0.00005 0.00000 -0.05430 -0.05427 2.20675 D59 2.35667 0.00015 0.00000 -0.05213 -0.05208 2.30460 D60 -1.79220 -0.00036 0.00000 -0.04278 -0.04275 -1.83496 D61 0.24859 -0.00013 0.00000 -0.05460 -0.05454 0.19405 D62 -0.17456 -0.00114 0.00000 0.03296 0.03418 -0.14037 D63 1.36535 -0.00126 0.00000 0.02747 0.02816 1.39350 D64 -1.89269 -0.00147 0.00000 -0.01681 -0.01609 -1.90878 D65 -2.19463 0.00027 0.00000 0.07713 0.07808 -2.11655 D66 -0.65472 0.00015 0.00000 0.07164 0.07205 -0.58267 D67 2.37042 -0.00007 0.00000 0.02736 0.02781 2.39823 D68 1.80005 0.00044 0.00000 0.03906 0.03978 1.83983 D69 -2.94323 0.00032 0.00000 0.03357 0.03375 -2.90947 D70 0.08192 0.00010 0.00000 -0.01070 -0.01049 0.07142 D71 -1.20010 0.00155 0.00000 0.04514 0.04512 -1.15499 D72 1.96134 0.00098 0.00000 0.02443 0.02444 1.98578 D73 0.71322 -0.00028 0.00000 -0.00216 -0.00202 0.71120 D74 -2.40852 -0.00084 0.00000 -0.02286 -0.02269 -2.43122 D75 3.03008 0.00037 0.00000 0.04172 0.04163 3.07171 D76 -0.09167 -0.00020 0.00000 0.02101 0.02095 -0.07071 D77 1.40435 -0.00115 0.00000 -0.06749 -0.06700 1.33735 D78 -1.77165 -0.00086 0.00000 -0.05780 -0.05714 -1.82879 D79 3.12853 -0.00026 0.00000 -0.01222 -0.01277 3.11577 D80 -0.04746 0.00003 0.00000 -0.00254 -0.00291 -0.05037 D81 -0.12756 -0.00036 0.00000 -0.05338 -0.05298 -0.18054 D82 2.97963 -0.00007 0.00000 -0.04370 -0.04312 2.93651 D83 0.06540 0.00015 0.00000 -0.02421 -0.02420 0.04119 D84 -3.05985 -0.00030 0.00000 -0.04127 -0.04123 -3.10108 D85 -0.01338 -0.00008 0.00000 0.01706 0.01730 0.00392 D86 3.10269 0.00010 0.00000 0.02394 0.02439 3.12708 Item Value Threshold Converged? Maximum Force 0.016278 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.224932 0.001800 NO RMS Displacement 0.050992 0.001200 NO Predicted change in Energy=-3.196073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418784 0.894032 -0.241316 2 6 0 0.800349 0.525895 -0.722246 3 6 0 0.247666 3.229123 -0.370686 4 6 0 -0.750960 2.256138 -0.136468 5 1 0 -1.134195 0.135871 0.116549 6 1 0 -1.737145 2.558666 0.249432 7 6 0 1.699125 1.437043 -1.456976 8 1 0 2.752207 1.293532 -1.090646 9 1 0 1.710537 1.106095 -2.534923 10 6 0 1.315768 2.906329 -1.383994 11 1 0 2.237298 3.507047 -1.159914 12 1 0 0.942717 3.247502 -2.388543 13 1 0 -0.135220 4.274045 -0.456937 14 1 0 1.115219 -0.530138 -0.666592 15 6 0 1.089578 3.292002 1.190999 16 1 0 1.649422 4.232896 1.017982 17 6 0 1.790567 2.083980 1.457707 18 1 0 2.755586 1.792948 1.058957 19 6 0 -0.008302 3.336947 2.238441 20 6 0 1.113924 1.373071 2.530795 21 8 0 1.255997 0.315766 3.128667 22 8 0 -0.859331 4.167725 2.519616 23 8 0 0.018415 2.166867 2.990788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361287 0.000000 3 C 2.431777 2.781456 0.000000 4 C 1.405940 2.396546 1.413793 0.000000 5 H 1.102130 2.144331 3.422740 2.169429 0.000000 6 H 2.179430 3.393404 2.184842 1.101365 2.500229 7 C 2.501645 1.475744 2.549178 2.901306 3.492382 8 H 3.306984 2.129492 3.246164 3.756227 4.231030 9 H 3.136815 2.109709 3.366179 3.624107 4.008009 10 C 2.892010 2.523893 1.507260 2.500087 3.991164 11 H 3.837505 3.338210 2.158416 3.397337 4.935702 12 H 3.464547 3.194363 2.134287 2.987170 4.502366 13 H 3.398733 3.872248 1.116200 2.133959 4.295500 14 H 2.135951 1.103380 3.869400 3.395142 2.473205 15 C 3.174419 3.375723 1.775283 2.494546 4.007589 16 H 4.124478 4.182245 2.213793 3.316950 5.034552 17 C 3.030493 2.856634 2.652343 3.005061 3.761392 18 H 3.546179 2.932756 3.224305 3.733557 4.331793 19 C 3.505071 4.161923 2.623870 2.712910 4.002118 20 C 3.203634 3.376139 3.551609 3.372223 3.523249 21 O 3.807371 3.883465 4.663674 4.295814 3.849446 22 O 4.305101 5.150450 3.234234 3.274247 4.701716 23 O 3.501107 4.134106 3.532769 3.221744 3.703337 6 7 8 9 10 6 H 0.000000 7 C 3.997227 0.000000 8 H 4.852902 1.124177 0.000000 9 H 4.663594 1.127664 1.790571 0.000000 10 C 3.479832 1.520227 2.179570 2.172860 0.000000 11 H 4.322255 2.159350 2.273670 2.816505 1.122627 12 H 3.822966 2.172034 2.962564 2.279605 1.124581 13 H 2.451050 3.523277 4.197890 4.214351 2.198965 14 H 4.302998 2.198967 2.487031 2.553884 3.516275 15 C 3.068337 3.290014 3.458919 4.364204 2.613522 16 H 3.855198 3.734257 3.781839 4.733260 2.764163 17 C 3.758991 2.987016 2.836135 4.111418 2.996157 18 H 4.628854 2.751853 2.206857 3.805242 3.046424 19 C 2.747868 4.492333 4.783177 5.542212 3.880803 20 C 3.839120 4.030989 3.975567 5.107712 4.209180 21 O 4.720115 4.741492 4.582278 5.736504 5.203720 22 O 2.917767 5.460367 5.859880 6.444080 4.643313 23 O 3.278800 4.810409 4.989432 5.875542 4.622624 11 12 13 14 15 11 H 0.000000 12 H 1.803561 0.000000 13 H 2.590619 2.438615 0.000000 14 H 4.219158 4.155170 4.968674 0.000000 15 C 2.624938 3.582830 2.276012 4.249712 0.000000 16 H 2.369745 3.615916 2.315605 5.080320 1.108441 17 C 3.012745 4.106856 3.488682 3.435455 1.421913 18 H 2.851341 4.157820 4.100065 3.326417 2.245034 19 C 4.076822 4.724555 2.856453 4.965467 1.518057 20 C 4.408760 5.267133 4.347706 3.720953 2.340500 21 O 5.434994 6.255623 5.519059 3.890933 3.555310 22 O 4.854334 5.308881 3.065210 6.010049 2.516021 23 O 4.893655 5.564109 4.043589 4.674745 2.377511 16 17 18 19 20 16 H 0.000000 17 C 2.197981 0.000000 18 H 2.679295 1.083957 0.000000 19 C 2.245060 2.327102 3.378490 0.000000 20 C 3.279323 1.454220 2.244474 2.280717 0.000000 21 O 4.466954 2.490874 2.952039 3.393889 1.222918 22 O 2.924550 3.534347 4.565164 1.222089 3.421104 23 O 3.289471 2.344724 3.371037 1.391340 1.428931 21 22 23 21 O 0.000000 22 O 4.436569 0.000000 23 O 2.230962 2.235146 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 -1.088755 -0.507559 1.547326 2 6 0 -1.844357 -1.195177 0.647687 3 6 0 -0.969777 1.364480 -0.000207 4 6 0 -0.707940 0.818636 1.277411 5 1 0 -0.726710 -0.995589 2.466804 6 1 0 -0.099002 1.379811 2.003553 7 6 0 -2.582042 -0.556009 -0.459157 8 1 0 -2.449555 -1.166479 -1.393794 9 1 0 -3.681210 -0.618720 -0.215180 10 6 0 -2.205385 0.892951 -0.723232 11 1 0 -2.067638 1.032302 -1.828627 12 1 0 -3.053833 1.563710 -0.415172 13 1 0 -0.814864 2.467476 -0.073025 14 1 0 -2.017783 -2.275509 0.789997 15 6 0 0.393743 0.754822 -0.959770 16 1 0 0.269313 1.425143 -1.833743 17 6 0 0.327472 -0.655572 -1.127797 18 1 0 -0.288078 -1.195527 -1.838084 19 6 0 1.623963 0.980617 -0.099496 20 6 0 1.382675 -1.274361 -0.341410 21 8 0 1.767188 -2.410248 -0.101745 22 8 0 2.189661 1.987942 0.298982 23 8 0 2.162123 -0.246893 0.273906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544746 0.8106859 0.6359245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7781579733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.376400114152E-01 A.U. after 15 cycles Convg = 0.2854D-08 -V/T = 0.9992 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 -0.009469092 0.003158581 0.000429387 2 6 0.008872881 -0.002012586 0.003270865 3 6 0.000819368 0.001249486 0.004616777 4 6 -0.003692661 -0.002829356 -0.003907170 5 1 -0.000145213 0.000025675 0.001343741 6 1 -0.000139753 0.000086000 0.000494556 7 6 0.000570526 0.000743231 -0.001760340 8 1 0.000575899 0.000361425 0.001091027 9 1 -0.000628222 0.000471730 -0.000559114 10 6 0.000586888 0.000741259 0.000702375 11 1 -0.000324197 0.000933840 0.000133708 12 1 -0.000142332 -0.000749865 -0.000024063 13 1 0.001771709 0.000459992 -0.000097986 14 1 0.001409776 -0.000060326 0.000148840 15 6 0.000492899 -0.001244666 -0.003747312 16 1 -0.000189351 0.000437736 0.000440137 17 6 -0.001957609 -0.001429646 -0.003028840 18 1 -0.000212324 -0.001187553 -0.000035374 19 6 0.000440251 0.000270157 0.000997814 20 6 0.001118564 0.000397053 0.000949007 21 8 -0.000126518 -0.000431441 -0.000577796 22 8 -0.000046978 0.000100357 -0.000201241 23 8 0.000415489 0.000508918 -0.000678998 ------------------------------------------------------------------- Cartesian Forces: Max 0.009469092 RMS 0.002114712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009177189 RMS 0.001079867 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07651 -0.00777 0.00117 0.00378 0.00709 Eigenvalues --- 0.00824 0.01051 0.01459 0.01671 0.01893 Eigenvalues --- 0.02021 0.02196 0.02503 0.02592 0.02812 Eigenvalues --- 0.03029 0.03145 0.03327 0.03507 0.03696 Eigenvalues --- 0.03852 0.03942 0.04022 0.04232 0.04638 Eigenvalues --- 0.06074 0.06330 0.06509 0.07304 0.07535 Eigenvalues --- 0.07984 0.09079 0.09745 0.10373 0.10759 Eigenvalues --- 0.11729 0.12686 0.15138 0.15731 0.20151 Eigenvalues --- 0.20943 0.25736 0.27874 0.29105 0.31119 Eigenvalues --- 0.32530 0.34704 0.38187 0.38963 0.39862 Eigenvalues --- 0.39979 0.40044 0.40404 0.40551 0.40858 Eigenvalues --- 0.41993 0.44073 0.44268 0.47691 0.50517 Eigenvalues --- 0.65851 0.94631 0.95571 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D74 D67 1 0.77706 0.34774 -0.17849 -0.13861 0.13660 D65 D73 R18 R7 D66 1 0.11975 -0.11729 -0.11397 -0.09951 0.08966 RFO step: Lambda0=3.347200284D-04 Lambda=-9.37112439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.03598232 RMS(Int)= 0.00439566 Iteration 2 RMS(Cart)= 0.00709144 RMS(Int)= 0.00029682 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00029672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57246 0.00918 0.00000 0.01224 0.01246 2.58492 R2 2.65684 -0.00090 0.00000 -0.00124 -0.00092 2.65592 R3 2.08272 0.00051 0.00000 -0.00037 -0.00037 2.08236 R4 2.78875 0.00165 0.00000 0.00116 0.00150 2.79025 R5 2.08509 0.00047 0.00000 -0.00099 -0.00099 2.08409 R6 5.39826 -0.00381 0.00000 -0.25896 -0.25944 5.13881 R7 2.67168 0.00393 0.00000 -0.01169 -0.01159 2.66009 R8 2.84831 -0.00034 0.00000 0.02201 0.02194 2.87025 R9 2.10931 -0.00017 0.00000 -0.00694 -0.00694 2.10237 R10 3.35480 -0.00194 0.00000 0.09129 0.09145 3.44625 R11 2.08128 0.00032 0.00000 -0.00082 -0.00082 2.08046 R12 2.12439 0.00085 0.00000 -0.00004 -0.00004 2.12434 R13 2.13098 0.00039 0.00000 -0.00025 -0.00025 2.13073 R14 2.87281 0.00004 0.00000 -0.00241 -0.00211 2.87070 R15 2.12146 0.00026 0.00000 -0.00073 -0.00073 2.12072 R16 2.12515 -0.00016 0.00000 -0.00078 -0.00078 2.12437 R17 2.09465 0.00021 0.00000 -0.00452 -0.00452 2.09013 R18 2.68703 0.00056 0.00000 -0.00665 -0.00702 2.68000 R19 2.86871 -0.00021 0.00000 -0.00713 -0.00710 2.86161 R20 2.04838 0.00014 0.00000 0.00020 0.00020 2.04858 R21 2.74808 -0.00056 0.00000 0.00830 0.00836 2.75644 R22 2.30941 0.00005 0.00000 -0.00165 -0.00165 2.30776 R23 2.62925 -0.00043 0.00000 0.00022 0.00010 2.62935 R24 2.31098 0.00008 0.00000 -0.00173 -0.00173 2.30925 R25 2.70029 -0.00004 0.00000 -0.00676 -0.00687 2.69342 A1 2.09433 -0.00095 0.00000 -0.00769 -0.00744 2.08689 A2 2.10600 0.00090 0.00000 0.00333 0.00302 2.10902 A3 2.08160 0.00000 0.00000 0.00297 0.00266 2.08426 A4 2.15839 -0.00086 0.00000 0.00410 0.00241 2.16080 A5 2.09045 0.00058 0.00000 -0.00083 -0.00035 2.09009 A6 1.46393 0.00180 0.00000 0.03743 0.03773 1.50166 A7 2.02889 0.00027 0.00000 -0.00672 -0.00608 2.02281 A8 1.40206 -0.00181 0.00000 0.04284 0.04307 1.44513 A9 1.96558 -0.00033 0.00000 -0.05455 -0.05486 1.91072 A10 2.05390 0.00065 0.00000 0.00072 -0.00006 2.05384 A11 1.99848 -0.00022 0.00000 0.03176 0.03179 2.03028 A12 1.78607 0.00223 0.00000 -0.00648 -0.00636 1.77971 A13 1.97318 -0.00047 0.00000 -0.00060 -0.00093 1.97225 A14 1.83684 -0.00278 0.00000 -0.02532 -0.02513 1.81171 A15 1.76960 0.00060 0.00000 -0.01102 -0.01136 1.75824 A16 2.08003 -0.00024 0.00000 -0.00751 -0.00737 2.07266 A17 2.09880 0.00001 0.00000 -0.00027 -0.00055 2.09825 A18 2.09611 0.00010 0.00000 0.00386 0.00354 2.09964 A19 1.90653 -0.00022 0.00000 0.00464 0.00453 1.91106 A20 1.87642 0.00036 0.00000 0.00229 0.00214 1.87856 A21 2.00341 0.00009 0.00000 -0.00972 -0.00937 1.99404 A22 1.83854 0.00048 0.00000 0.00292 0.00297 1.84151 A23 1.92193 -0.00038 0.00000 -0.00269 -0.00273 1.91920 A24 1.90931 -0.00029 0.00000 0.00375 0.00358 1.91289 A25 2.00199 0.00083 0.00000 -0.00587 -0.00584 1.99615 A26 1.91019 -0.00069 0.00000 0.00026 0.00022 1.91041 A27 1.87600 -0.00014 0.00000 -0.00439 -0.00435 1.87164 A28 1.89626 0.00009 0.00000 0.00517 0.00532 1.90159 A29 1.91132 -0.00033 0.00000 0.00352 0.00331 1.91463 A30 1.86321 0.00019 0.00000 0.00173 0.00172 1.86492 A31 1.70347 -0.00005 0.00000 -0.02940 -0.02892 1.67455 A32 1.94841 0.00036 0.00000 -0.01176 -0.01189 1.93653 A33 1.83904 0.00009 0.00000 -0.00915 -0.00916 1.82989 A34 2.09606 0.00004 0.00000 0.02513 0.02455 2.12061 A35 2.03515 -0.00033 0.00000 0.01024 0.00943 2.04458 A36 1.82582 -0.00004 0.00000 0.00631 0.00630 1.83213 A37 1.72071 0.00080 0.00000 0.03718 0.03645 1.75716 A38 1.45195 -0.00115 0.00000 -0.02305 -0.02306 1.42890 A39 1.70640 0.00054 0.00000 0.00858 0.00892 1.71532 A40 2.21180 0.00049 0.00000 0.01229 0.01229 2.22409 A41 1.90112 0.00002 0.00000 -0.00482 -0.00491 1.89620 A42 2.15849 -0.00051 0.00000 -0.01061 -0.01068 2.14781 A43 2.32198 -0.00012 0.00000 0.00416 0.00415 2.32613 A44 1.91167 -0.00021 0.00000 -0.00151 -0.00148 1.91019 A45 2.04953 0.00032 0.00000 -0.00265 -0.00266 2.04687 A46 2.38818 -0.00026 0.00000 -0.00542 -0.00547 2.38271 A47 1.89938 -0.00020 0.00000 0.00041 0.00048 1.89986 A48 1.99542 0.00045 0.00000 0.00515 0.00511 2.00052 A49 1.88370 0.00042 0.00000 0.00102 0.00087 1.88457 D1 -0.27206 -0.00032 0.00000 -0.05293 -0.05300 -0.32506 D2 2.98600 -0.00028 0.00000 -0.01581 -0.01570 2.97030 D3 1.02078 -0.00100 0.00000 0.02597 0.02608 1.04686 D4 2.92382 0.00063 0.00000 -0.02323 -0.02337 2.90044 D5 -0.10131 0.00067 0.00000 0.01388 0.01392 -0.08739 D6 -2.06653 -0.00005 0.00000 0.05567 0.05570 -2.01082 D7 -0.14044 -0.00011 0.00000 0.00441 0.00437 -0.13607 D8 3.13863 0.00104 0.00000 0.03665 0.03649 -3.10807 D9 2.94763 -0.00102 0.00000 -0.02485 -0.02481 2.92282 D10 -0.05649 0.00013 0.00000 0.00738 0.00730 -0.04919 D11 2.39295 0.00011 0.00000 0.04920 0.04927 2.44222 D12 -1.90366 0.00076 0.00000 0.05613 0.05616 -1.84750 D13 0.22486 0.00072 0.00000 0.05623 0.05616 0.28102 D14 -0.86134 0.00010 0.00000 0.01362 0.01361 -0.84773 D15 1.12523 0.00075 0.00000 0.02055 0.02050 1.14574 D16 -3.02943 0.00071 0.00000 0.02064 0.02050 -3.00893 D17 1.06810 -0.00111 0.00000 -0.02741 -0.02748 1.04062 D18 3.05467 -0.00046 0.00000 -0.02047 -0.02059 3.03409 D19 -1.09999 -0.00050 0.00000 -0.02038 -0.02059 -1.12058 D20 -0.92834 0.00080 0.00000 -0.00165 -0.00259 -0.93093 D21 -3.13148 0.00045 0.00000 -0.01041 -0.01106 3.14064 D22 1.00182 0.00110 0.00000 0.00273 0.00225 1.00406 D23 1.26591 -0.00015 0.00000 -0.01902 -0.01847 1.24744 D24 -0.93723 -0.00050 0.00000 -0.02777 -0.02695 -0.96418 D25 -3.08712 0.00015 0.00000 -0.01463 -0.01364 -3.10075 D26 -3.01852 -0.00055 0.00000 -0.01016 -0.01045 -3.02897 D27 1.06152 -0.00090 0.00000 -0.01892 -0.01893 1.04259 D28 -1.08837 -0.00026 0.00000 -0.00578 -0.00562 -1.09398 D29 0.56866 0.00085 0.00000 0.03246 0.03231 0.60097 D30 -2.71019 -0.00030 0.00000 -0.00006 -0.00017 -2.71035 D31 2.95065 0.00059 0.00000 0.07178 0.07194 3.02259 D32 -0.32819 -0.00056 0.00000 0.03927 0.03946 -0.28873 D33 -1.43406 0.00244 0.00000 0.06760 0.06728 -1.36678 D34 1.57028 0.00129 0.00000 0.03508 0.03481 1.60509 D35 -0.57933 -0.00091 0.00000 -0.02569 -0.02559 -0.60492 D36 -2.71545 -0.00109 0.00000 -0.02850 -0.02858 -2.74403 D37 1.55052 -0.00088 0.00000 -0.02829 -0.02836 1.52216 D38 -2.97180 -0.00075 0.00000 -0.07789 -0.07758 -3.04938 D39 1.17527 -0.00093 0.00000 -0.08070 -0.08057 1.09470 D40 -0.84195 -0.00072 0.00000 -0.08050 -0.08035 -0.92230 D41 1.39532 0.00029 0.00000 -0.05076 -0.05041 1.34491 D42 -0.74079 0.00011 0.00000 -0.05357 -0.05340 -0.79420 D43 -2.75801 0.00032 0.00000 -0.05336 -0.05319 -2.81120 D44 -2.89289 0.00018 0.00000 -0.02112 -0.02100 -2.91390 D45 1.17954 0.00000 0.00000 -0.02766 -0.02759 1.15195 D46 -0.79242 -0.00017 0.00000 -0.02457 -0.02459 -0.81700 D47 1.23422 -0.00038 0.00000 -0.00767 -0.00736 1.22685 D48 -0.97654 -0.00056 0.00000 -0.01420 -0.01395 -0.99049 D49 -2.94850 -0.00072 0.00000 -0.01111 -0.01095 -2.95944 D50 -0.82468 0.00093 0.00000 0.00701 0.00707 -0.81761 D51 -3.03544 0.00075 0.00000 0.00048 0.00049 -3.03495 D52 1.27579 0.00058 0.00000 0.00356 0.00349 1.27928 D53 0.19403 -0.00025 0.00000 -0.01863 -0.01857 0.17546 D54 2.33766 -0.00049 0.00000 -0.01843 -0.01830 2.31936 D55 -1.91652 -0.00040 0.00000 -0.01152 -0.01138 -1.92790 D56 -1.96589 0.00028 0.00000 -0.01539 -0.01547 -1.98136 D57 0.17774 0.00003 0.00000 -0.01518 -0.01521 0.16254 D58 2.20675 0.00012 0.00000 -0.00827 -0.00829 2.19846 D59 2.30460 0.00007 0.00000 -0.01954 -0.01956 2.28504 D60 -1.83496 -0.00017 0.00000 -0.01933 -0.01929 -1.85425 D61 0.19405 -0.00008 0.00000 -0.01243 -0.01237 0.18168 D62 -0.14037 0.00071 0.00000 0.01812 0.01836 -0.12201 D63 1.39350 -0.00007 0.00000 0.01829 0.01836 1.41186 D64 -1.90878 -0.00018 0.00000 -0.00420 -0.00409 -1.91287 D65 -2.11655 0.00047 0.00000 0.04987 0.05037 -2.06619 D66 -0.58267 -0.00032 0.00000 0.05004 0.05036 -0.53231 D67 2.39823 -0.00043 0.00000 0.02755 0.02791 2.42614 D68 1.83983 0.00096 0.00000 0.00551 0.00569 1.84552 D69 -2.90947 0.00017 0.00000 0.00569 0.00568 -2.90379 D70 0.07142 0.00007 0.00000 -0.01681 -0.01677 0.05466 D71 -1.15499 0.00031 0.00000 0.00343 0.00331 -1.15168 D72 1.98578 0.00025 0.00000 0.00125 0.00116 1.98694 D73 0.71120 0.00016 0.00000 -0.03295 -0.03289 0.67832 D74 -2.43122 0.00011 0.00000 -0.03513 -0.03504 -2.46625 D75 3.07171 -0.00011 0.00000 0.01787 0.01790 3.08961 D76 -0.07071 -0.00017 0.00000 0.01568 0.01575 -0.05496 D77 1.33735 -0.00109 0.00000 -0.03786 -0.03749 1.29985 D78 -1.82879 -0.00099 0.00000 -0.02955 -0.02903 -1.85782 D79 3.11577 -0.00002 0.00000 0.00445 0.00417 3.11994 D80 -0.05037 0.00008 0.00000 0.01276 0.01263 -0.03774 D81 -0.18054 -0.00001 0.00000 -0.01466 -0.01454 -0.19508 D82 2.93651 0.00008 0.00000 -0.00635 -0.00608 2.93043 D83 0.04119 0.00023 0.00000 -0.00851 -0.00858 0.03261 D84 -3.10108 0.00019 0.00000 -0.01031 -0.01034 -3.11142 D85 0.00392 -0.00019 0.00000 -0.00218 -0.00207 0.00185 D86 3.12708 -0.00012 0.00000 0.00390 0.00418 3.13127 Item Value Threshold Converged? Maximum Force 0.009177 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.219425 0.001800 NO RMS Displacement 0.040674 0.001200 NO Predicted change in Energy=-2.413568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411686 0.912605 -0.220963 2 6 0 0.837460 0.563439 -0.655491 3 6 0 0.217770 3.243519 -0.396753 4 6 0 -0.771776 2.269929 -0.163446 5 1 0 -1.111278 0.150471 0.158491 6 1 0 -1.762937 2.564753 0.214346 7 6 0 1.714066 1.456521 -1.439159 8 1 0 2.774619 1.348989 -1.082249 9 1 0 1.715216 1.085730 -2.503980 10 6 0 1.302450 2.918494 -1.409074 11 1 0 2.208099 3.547950 -1.201699 12 1 0 0.917291 3.224619 -2.419864 13 1 0 -0.132092 4.297832 -0.457867 14 1 0 1.181954 -0.478954 -0.550477 15 6 0 1.104093 3.271410 1.196812 16 1 0 1.665401 4.203776 0.999390 17 6 0 1.769648 2.040725 1.428610 18 1 0 2.724905 1.722389 1.026944 19 6 0 0.013881 3.330316 2.246132 20 6 0 1.085740 1.336729 2.507638 21 8 0 1.208550 0.267601 3.086583 22 8 0 -0.820151 4.172407 2.540478 23 8 0 0.019215 2.152137 2.986291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367881 0.000000 3 C 2.420800 2.762932 0.000000 4 C 1.405454 2.396635 1.407661 0.000000 5 H 1.101936 2.151904 3.411980 2.170486 0.000000 6 H 2.178294 3.394692 2.181137 1.100930 2.501307 7 C 2.509714 1.476539 2.553208 2.910066 3.498688 8 H 3.329382 2.133494 3.255246 3.777466 4.251597 9 H 3.125036 2.111908 3.367315 3.614631 3.994062 10 C 2.893694 2.516027 1.518870 2.504923 3.993156 11 H 3.843197 3.329310 2.168416 3.404550 4.940774 12 H 3.456408 3.193942 2.140716 2.975870 4.495931 13 H 3.405005 3.863260 1.112526 2.146688 4.305730 14 H 2.141193 1.102854 3.848388 3.394586 2.481476 15 C 3.141916 3.291691 1.823677 2.524313 3.965633 16 H 4.078647 4.083647 2.228664 3.321413 4.984610 17 C 2.958372 2.719343 2.680856 3.007660 3.672329 18 H 3.471488 2.781403 3.259827 3.734114 4.235733 19 C 3.480373 4.093081 2.652159 2.747317 3.966818 20 C 3.141247 3.265732 3.581160 3.384660 3.428205 21 O 3.739126 3.772048 4.687362 4.300430 3.737519 22 O 4.291702 5.097700 3.250759 3.306504 4.683438 23 O 3.465342 4.056608 3.560270 3.249675 3.644329 6 7 8 9 10 6 H 0.000000 7 C 4.006470 0.000000 8 H 4.873259 1.124154 0.000000 9 H 4.655572 1.127534 1.792474 0.000000 10 C 3.486720 1.519111 2.176567 2.174448 0.000000 11 H 4.329086 2.162066 2.273905 2.828675 1.122239 12 H 3.815508 2.173201 2.959201 2.284427 1.124169 13 H 2.472870 3.527645 4.187422 4.232816 2.205738 14 H 4.303660 2.195214 2.482084 2.559058 3.506332 15 C 3.111987 3.257949 3.417671 4.341259 2.637146 16 H 3.880231 3.673731 3.703160 4.690234 2.753976 17 C 3.772028 2.927197 2.791573 4.047252 3.006860 18 H 4.637954 2.678459 2.142567 3.727229 3.064022 19 C 2.805588 4.470246 4.756622 5.522344 3.897505 20 C 3.857745 3.998293 3.967336 5.057229 4.229608 21 O 4.728254 4.706529 4.582699 5.672781 5.219865 22 O 2.980652 5.443877 5.832514 6.434456 4.655824 23 O 3.321144 4.789677 4.978987 5.844375 4.642546 11 12 13 14 15 11 H 0.000000 12 H 1.804066 0.000000 13 H 2.567510 2.470308 0.000000 14 H 4.206307 4.157055 4.955096 0.000000 15 C 2.654837 3.621799 2.306439 4.138153 0.000000 16 H 2.359962 3.634517 2.315908 4.956185 1.106051 17 C 3.063085 4.115686 3.502848 3.257446 1.418196 18 H 2.926877 4.171888 4.123106 3.116868 2.248411 19 C 4.092615 4.753824 2.875589 4.867849 1.514300 20 C 4.461879 5.279468 4.364112 3.557812 2.337005 21 O 5.490824 6.256976 5.532017 3.712985 3.550354 22 O 4.854290 5.340599 3.078836 5.932756 2.513951 23 O 4.927349 5.584198 4.060681 4.558874 2.373177 16 17 18 19 20 16 H 0.000000 17 C 2.207688 0.000000 18 H 2.698257 1.084061 0.000000 19 C 2.246067 2.326823 3.379571 0.000000 20 C 3.291015 1.458644 2.242331 2.278520 0.000000 21 O 4.478678 2.491520 2.942423 3.393201 1.222004 22 O 2.924706 3.533749 4.567362 1.221216 3.416807 23 O 3.296502 2.345804 3.368157 1.391391 1.425298 21 22 23 21 O 0.000000 22 O 4.434114 0.000000 23 O 2.230706 2.232661 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 -1.037509 -0.529938 1.535011 2 6 0 -1.749090 -1.225968 0.596772 3 6 0 -1.009162 1.378402 0.045813 4 6 0 -0.725258 0.821284 1.306974 5 1 0 -0.638567 -1.034081 2.429968 6 1 0 -0.126130 1.382948 2.040204 7 6 0 -2.556894 -0.587774 -0.461684 8 1 0 -2.429933 -1.154959 -1.423923 9 1 0 -3.642562 -0.707776 -0.181941 10 6 0 -2.246932 0.882995 -0.681829 11 1 0 -2.133880 1.070905 -1.782433 12 1 0 -3.112301 1.509219 -0.331492 13 1 0 -0.855830 2.475721 -0.054664 14 1 0 -1.857098 -2.319390 0.691898 15 6 0 0.371454 0.748339 -0.965482 16 1 0 0.199498 1.421416 -1.826148 17 6 0 0.298651 -0.661474 -1.101149 18 1 0 -0.319966 -1.226111 -1.789399 19 6 0 1.609614 0.997576 -0.130051 20 6 0 1.382163 -1.260722 -0.330081 21 8 0 1.773718 -2.391308 -0.081578 22 8 0 2.172623 2.012341 0.250264 23 8 0 2.165476 -0.220308 0.249085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563224 0.8215993 0.6386055 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3957478209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.395877226836E-01 A.U. after 15 cycles Convg = 0.4189D-08 -V/T = 0.9992 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 -0.004198888 0.002652092 -0.001477445 2 6 0.004938469 -0.001023475 0.006561163 3 6 0.007925560 0.000183740 -0.005412040 4 6 -0.002693923 -0.003172349 -0.000985855 5 1 0.000054425 0.000016216 0.000506451 6 1 -0.000415563 0.000142575 -0.000040805 7 6 -0.000333279 0.001686192 -0.001020769 8 1 0.000486285 -0.000058185 0.000428031 9 1 -0.000712290 0.000541895 -0.000368642 10 6 -0.005542438 0.003358199 0.006404716 11 1 -0.000755246 0.000753961 0.000345166 12 1 -0.000187144 -0.000701884 0.000221247 13 1 0.000627593 0.000108071 0.000138366 14 1 0.001202471 -0.000196373 0.000920785 15 6 0.001679701 -0.001505494 -0.002847879 16 1 0.000227826 0.000039054 0.000398331 17 6 -0.002997767 -0.002182772 -0.004951867 18 1 0.000389253 -0.000391061 0.000099589 19 6 0.000641573 0.001139106 -0.000754912 20 6 0.000322514 -0.000312240 0.000329992 21 8 0.000159696 -0.001069112 0.000146984 22 8 -0.000718473 0.001178218 0.000142084 23 8 -0.000100356 -0.001186373 0.001217307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925560 RMS 0.002283471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009437975 RMS 0.001155943 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07616 -0.00734 0.00097 0.00383 0.00716 Eigenvalues --- 0.00824 0.01053 0.01457 0.01693 0.01906 Eigenvalues --- 0.02032 0.02199 0.02547 0.02609 0.02871 Eigenvalues --- 0.03082 0.03166 0.03340 0.03520 0.03711 Eigenvalues --- 0.03857 0.03938 0.04037 0.04293 0.04668 Eigenvalues --- 0.06085 0.06348 0.06521 0.07332 0.07535 Eigenvalues --- 0.08053 0.09163 0.09675 0.10354 0.10769 Eigenvalues --- 0.11787 0.12777 0.15147 0.15781 0.20186 Eigenvalues --- 0.20954 0.26105 0.27926 0.29188 0.31141 Eigenvalues --- 0.32562 0.34767 0.38235 0.38978 0.39863 Eigenvalues --- 0.39980 0.40044 0.40408 0.40555 0.40870 Eigenvalues --- 0.42005 0.44078 0.44294 0.47743 0.50531 Eigenvalues --- 0.66103 0.94633 0.95587 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D74 1 0.77174 0.36532 -0.17885 0.13656 -0.13555 D65 R18 D73 R7 D66 1 0.11775 -0.11573 -0.11461 -0.09819 0.08747 RFO step: Lambda0=1.515245605D-04 Lambda=-1.11377559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.03630633 RMS(Int)= 0.00447724 Iteration 2 RMS(Cart)= 0.00714200 RMS(Int)= 0.00024536 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00024523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58492 0.00346 0.00000 0.00238 0.00235 2.58727 R2 2.65592 -0.00106 0.00000 -0.00189 -0.00165 2.65428 R3 2.08236 0.00013 0.00000 -0.00016 -0.00016 2.08220 R4 2.79025 0.00140 0.00000 0.00687 0.00703 2.79728 R5 2.08409 0.00065 0.00000 -0.00069 -0.00069 2.08340 R6 5.13881 -0.00588 0.00000 -0.26056 -0.26111 4.87770 R7 2.66009 0.00366 0.00000 -0.00196 -0.00169 2.65840 R8 2.87025 -0.00944 0.00000 -0.04124 -0.04113 2.82912 R9 2.10237 -0.00010 0.00000 -0.00321 -0.00321 2.09916 R10 3.44625 -0.00073 0.00000 0.10109 0.10135 3.54760 R11 2.08046 0.00040 0.00000 -0.00063 -0.00063 2.07983 R12 2.12434 0.00060 0.00000 0.00002 0.00002 2.12436 R13 2.13073 0.00017 0.00000 -0.00064 -0.00064 2.13009 R14 2.87070 0.00054 0.00000 0.00334 0.00363 2.87433 R15 2.12072 -0.00012 0.00000 0.00087 0.00087 2.12159 R16 2.12437 -0.00033 0.00000 0.00140 0.00140 2.12577 R17 2.09013 0.00008 0.00000 -0.00359 -0.00359 2.08655 R18 2.68000 -0.00011 0.00000 -0.00663 -0.00704 2.67296 R19 2.86161 0.00028 0.00000 -0.00584 -0.00582 2.85579 R20 2.04858 0.00042 0.00000 0.00114 0.00114 2.04972 R21 2.75644 0.00077 0.00000 0.01081 0.01080 2.76724 R22 2.30776 0.00134 0.00000 -0.00061 -0.00061 2.30715 R23 2.62935 0.00203 0.00000 0.01143 0.01142 2.64077 R24 2.30925 0.00102 0.00000 -0.00011 -0.00011 2.30914 R25 2.69342 0.00055 0.00000 -0.00742 -0.00745 2.68597 A1 2.08689 -0.00043 0.00000 -0.00399 -0.00376 2.08313 A2 2.10902 0.00024 0.00000 0.00022 0.00003 2.10905 A3 2.08426 0.00015 0.00000 0.00247 0.00230 2.08655 A4 2.16080 -0.00184 0.00000 -0.01160 -0.01283 2.14797 A5 2.09009 0.00067 0.00000 0.00553 0.00591 2.09601 A6 1.50166 0.00188 0.00000 0.03089 0.03140 1.53306 A7 2.02281 0.00118 0.00000 0.00280 0.00336 2.02617 A8 1.44513 -0.00198 0.00000 0.03510 0.03561 1.48074 A9 1.91072 -0.00055 0.00000 -0.05130 -0.05154 1.85917 A10 2.05384 0.00108 0.00000 0.01258 0.01159 2.06543 A11 2.03028 -0.00030 0.00000 0.00528 0.00496 2.03524 A12 1.77971 0.00071 0.00000 -0.02881 -0.02844 1.75127 A13 1.97225 -0.00066 0.00000 0.01342 0.01338 1.98563 A14 1.81171 -0.00180 0.00000 -0.02291 -0.02264 1.78907 A15 1.75824 0.00087 0.00000 0.00712 0.00698 1.76522 A16 2.07266 -0.00038 0.00000 -0.00667 -0.00608 2.06659 A17 2.09825 0.00005 0.00000 0.00126 0.00093 2.09917 A18 2.09964 0.00026 0.00000 0.00331 0.00298 2.10262 A19 1.91106 -0.00032 0.00000 -0.00218 -0.00223 1.90883 A20 1.87856 0.00035 0.00000 0.00396 0.00386 1.88242 A21 1.99404 0.00015 0.00000 -0.00017 0.00008 1.99412 A22 1.84151 0.00031 0.00000 0.00143 0.00146 1.84297 A23 1.91920 -0.00010 0.00000 -0.00029 -0.00037 1.91884 A24 1.91289 -0.00037 0.00000 -0.00254 -0.00262 1.91027 A25 1.99615 0.00123 0.00000 -0.00430 -0.00405 1.99209 A26 1.91041 -0.00092 0.00000 0.00642 0.00631 1.91672 A27 1.87164 -0.00042 0.00000 0.00166 0.00161 1.87325 A28 1.90159 0.00012 0.00000 -0.00095 -0.00091 1.90067 A29 1.91463 -0.00039 0.00000 -0.00048 -0.00065 1.91397 A30 1.86492 0.00032 0.00000 -0.00221 -0.00219 1.86274 A31 1.67455 -0.00003 0.00000 -0.00775 -0.00749 1.66706 A32 1.93653 0.00022 0.00000 -0.01027 -0.01037 1.92616 A33 1.82989 0.00013 0.00000 -0.01628 -0.01634 1.81355 A34 2.12061 0.00004 0.00000 0.01561 0.01537 2.13598 A35 2.04458 -0.00024 0.00000 0.00349 0.00314 2.04772 A36 1.83213 -0.00004 0.00000 0.00642 0.00638 1.83850 A37 1.75716 0.00066 0.00000 0.03470 0.03403 1.79119 A38 1.42890 -0.00028 0.00000 -0.01030 -0.01021 1.41869 A39 1.71532 -0.00035 0.00000 -0.00692 -0.00653 1.70879 A40 2.22409 -0.00026 0.00000 0.00175 0.00166 2.22574 A41 1.89620 0.00064 0.00000 -0.00385 -0.00378 1.89243 A42 2.14781 -0.00040 0.00000 -0.00093 -0.00104 2.14677 A43 2.32613 -0.00036 0.00000 0.00367 0.00368 2.32980 A44 1.91019 -0.00008 0.00000 -0.00205 -0.00207 1.90812 A45 2.04687 0.00045 0.00000 -0.00161 -0.00160 2.04526 A46 2.38271 -0.00016 0.00000 -0.00798 -0.00795 2.37476 A47 1.89986 -0.00032 0.00000 0.00200 0.00195 1.90180 A48 2.00052 0.00048 0.00000 0.00598 0.00601 2.00653 A49 1.88457 -0.00020 0.00000 -0.00152 -0.00161 1.88296 D1 -0.32506 0.00012 0.00000 -0.03923 -0.03903 -0.36409 D2 2.97030 -0.00005 0.00000 -0.01318 -0.01307 2.95723 D3 1.04686 -0.00061 0.00000 0.02754 0.02748 1.07434 D4 2.90044 0.00069 0.00000 -0.02138 -0.02122 2.87922 D5 -0.08739 0.00051 0.00000 0.00467 0.00474 -0.08265 D6 -2.01082 -0.00004 0.00000 0.04539 0.04528 -1.96554 D7 -0.13607 0.00048 0.00000 0.01623 0.01635 -0.11972 D8 -3.10807 0.00089 0.00000 0.02991 0.02989 -3.07818 D9 2.92282 -0.00007 0.00000 -0.00147 -0.00133 2.92149 D10 -0.04919 0.00034 0.00000 0.01221 0.01221 -0.03697 D11 2.44222 0.00041 0.00000 0.04258 0.04245 2.48467 D12 -1.84750 0.00080 0.00000 0.04526 0.04509 -1.80241 D13 0.28102 0.00069 0.00000 0.04479 0.04461 0.32563 D14 -0.84773 0.00055 0.00000 0.01773 0.01773 -0.83000 D15 1.14574 0.00094 0.00000 0.02041 0.02037 1.16611 D16 -3.00893 0.00083 0.00000 0.01994 0.01989 -2.98904 D17 1.04062 -0.00096 0.00000 -0.02275 -0.02255 1.01807 D18 3.03409 -0.00057 0.00000 -0.02008 -0.01991 3.01417 D19 -1.12058 -0.00068 0.00000 -0.02054 -0.02039 -1.14097 D20 -0.93093 0.00056 0.00000 -0.00429 -0.00474 -0.93567 D21 3.14064 0.00089 0.00000 -0.00344 -0.00388 3.13676 D22 1.00406 0.00129 0.00000 -0.00218 -0.00263 1.00144 D23 1.24744 -0.00136 0.00000 -0.02844 -0.02794 1.21950 D24 -0.96418 -0.00104 0.00000 -0.02758 -0.02708 -0.99126 D25 -3.10075 -0.00064 0.00000 -0.02633 -0.02583 -3.12658 D26 -3.02897 -0.00078 0.00000 -0.01513 -0.01519 -3.04417 D27 1.04259 -0.00045 0.00000 -0.01428 -0.01433 1.02826 D28 -1.09398 -0.00005 0.00000 -0.01303 -0.01307 -1.10706 D29 0.60097 0.00058 0.00000 0.01203 0.01199 0.61296 D30 -2.71035 0.00014 0.00000 -0.00187 -0.00178 -2.71214 D31 3.02259 0.00047 0.00000 0.05978 0.05967 3.08226 D32 -0.28873 0.00003 0.00000 0.04588 0.04590 -0.24284 D33 -1.36678 0.00181 0.00000 0.05317 0.05297 -1.31381 D34 1.60509 0.00137 0.00000 0.03927 0.03919 1.64427 D35 -0.60492 -0.00039 0.00000 -0.00541 -0.00531 -0.61022 D36 -2.74403 -0.00071 0.00000 -0.00602 -0.00604 -2.75007 D37 1.52216 -0.00039 0.00000 -0.00760 -0.00759 1.51456 D38 -3.04938 -0.00039 0.00000 -0.04843 -0.04838 -3.09776 D39 1.09470 -0.00072 0.00000 -0.04904 -0.04911 1.04559 D40 -0.92230 -0.00040 0.00000 -0.05062 -0.05066 -0.97297 D41 1.34491 -0.00019 0.00000 -0.04991 -0.04960 1.29532 D42 -0.79420 -0.00052 0.00000 -0.05052 -0.05033 -0.84453 D43 -2.81120 -0.00020 0.00000 -0.05210 -0.05188 -2.86308 D44 -2.91390 -0.00001 0.00000 -0.01187 -0.01157 -2.92546 D45 1.15195 -0.00013 0.00000 -0.02119 -0.02077 1.13118 D46 -0.81700 -0.00025 0.00000 -0.01546 -0.01519 -0.83220 D47 1.22685 -0.00078 0.00000 -0.00407 -0.00413 1.22272 D48 -0.99049 -0.00090 0.00000 -0.01339 -0.01333 -1.00382 D49 -2.95944 -0.00101 0.00000 -0.00765 -0.00776 -2.96720 D50 -0.81761 0.00022 0.00000 -0.01351 -0.01346 -0.83108 D51 -3.03495 0.00010 0.00000 -0.02283 -0.02267 -3.05762 D52 1.27928 -0.00002 0.00000 -0.01709 -0.01709 1.26219 D53 0.17546 -0.00032 0.00000 -0.02305 -0.02301 0.15244 D54 2.31936 -0.00056 0.00000 -0.01842 -0.01834 2.30102 D55 -1.92790 -0.00033 0.00000 -0.02190 -0.02186 -1.94976 D56 -1.98136 0.00008 0.00000 -0.01982 -0.01985 -2.00121 D57 0.16254 -0.00017 0.00000 -0.01519 -0.01517 0.14736 D58 2.19846 0.00007 0.00000 -0.01867 -0.01869 2.17977 D59 2.28504 -0.00003 0.00000 -0.01991 -0.01991 2.26513 D60 -1.85425 -0.00028 0.00000 -0.01529 -0.01523 -1.86948 D61 0.18168 -0.00004 0.00000 -0.01877 -0.01875 0.16293 D62 -0.12201 -0.00010 0.00000 0.00989 0.01022 -0.11179 D63 1.41186 0.00001 0.00000 0.02343 0.02342 1.43528 D64 -1.91287 -0.00014 0.00000 0.00501 0.00515 -1.90772 D65 -2.06619 -0.00026 0.00000 0.01843 0.01881 -2.04738 D66 -0.53231 -0.00015 0.00000 0.03196 0.03201 -0.50031 D67 2.42614 -0.00030 0.00000 0.01354 0.01374 2.43988 D68 1.84552 0.00013 0.00000 -0.01027 -0.01002 1.83550 D69 -2.90379 0.00024 0.00000 0.00327 0.00317 -2.90062 D70 0.05466 0.00009 0.00000 -0.01515 -0.01509 0.03957 D71 -1.15168 0.00010 0.00000 -0.00411 -0.00423 -1.15590 D72 1.98694 0.00019 0.00000 -0.00094 -0.00105 1.98589 D73 0.67832 0.00004 0.00000 -0.02174 -0.02167 0.65665 D74 -2.46625 0.00013 0.00000 -0.01857 -0.01849 -2.48474 D75 3.08961 -0.00019 0.00000 0.01171 0.01172 3.10133 D76 -0.05496 -0.00010 0.00000 0.01488 0.01490 -0.04006 D77 1.29985 -0.00062 0.00000 -0.02370 -0.02335 1.27651 D78 -1.85782 -0.00075 0.00000 -0.02310 -0.02266 -1.88048 D79 3.11994 0.00011 0.00000 0.01024 0.01003 3.12997 D80 -0.03774 -0.00002 0.00000 0.01085 0.01072 -0.02702 D81 -0.19508 -0.00002 0.00000 -0.00684 -0.00686 -0.20194 D82 2.93043 -0.00015 0.00000 -0.00623 -0.00618 2.92425 D83 0.03261 0.00009 0.00000 -0.00870 -0.00873 0.02389 D84 -3.11142 0.00017 0.00000 -0.00609 -0.00612 -3.11754 D85 0.00185 -0.00005 0.00000 -0.00096 -0.00087 0.00098 D86 3.13127 -0.00016 0.00000 -0.00064 -0.00048 3.13079 Item Value Threshold Converged? Maximum Force 0.009438 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.227877 0.001800 NO RMS Displacement 0.041852 0.001200 NO Predicted change in Energy=-3.100009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395834 0.932209 -0.185752 2 6 0 0.871110 0.596358 -0.581437 3 6 0 0.200850 3.258689 -0.437338 4 6 0 -0.779152 2.283450 -0.177536 5 1 0 -1.083190 0.169907 0.214892 6 1 0 -1.772968 2.576016 0.194017 7 6 0 1.718704 1.480483 -1.412743 8 1 0 2.786300 1.404453 -1.068934 9 1 0 1.709962 1.077659 -2.465463 10 6 0 1.279805 2.936771 -1.424024 11 1 0 2.174792 3.587805 -1.235342 12 1 0 0.892039 3.207337 -2.444739 13 1 0 -0.145827 4.313127 -0.481145 14 1 0 1.243693 -0.430141 -0.429889 15 6 0 1.127108 3.248969 1.195525 16 1 0 1.698759 4.172902 0.998758 17 6 0 1.755436 1.997912 1.397464 18 1 0 2.705657 1.663273 0.995469 19 6 0 0.032125 3.318733 2.234722 20 6 0 1.052190 1.294855 2.472407 21 8 0 1.156197 0.213528 3.031932 22 8 0 -0.785720 4.173160 2.537474 23 8 0 0.008401 2.125930 2.962376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369127 0.000000 3 C 2.414920 2.749186 0.000000 4 C 1.404583 2.394322 1.406767 0.000000 5 H 1.101853 2.152971 3.408040 2.171061 0.000000 6 H 2.177803 3.392864 2.181882 1.100599 2.503117 7 C 2.505470 1.480258 2.533242 2.899962 3.495342 8 H 3.336015 2.135094 3.243710 3.778845 4.259726 9 H 3.106865 2.117754 3.338803 3.589461 3.976181 10 C 2.891254 2.520817 1.497105 2.493966 3.990655 11 H 3.842128 3.328053 2.154431 3.397952 4.939600 12 H 3.455118 3.207732 2.123685 2.964229 4.494568 13 H 3.402994 3.854684 1.110830 2.147759 4.304578 14 H 2.145611 1.102490 3.833412 3.393989 2.488008 15 C 3.097524 3.203042 1.877309 2.539951 3.915059 16 H 4.036394 3.996709 2.267573 3.330726 4.937373 17 C 2.875806 2.581170 2.715289 2.997715 3.577412 18 H 3.398380 2.643957 3.297324 3.728868 4.146662 19 C 3.425981 4.005743 2.678055 2.747539 3.903684 20 C 3.048622 3.137937 3.612207 3.369470 3.304804 21 O 3.644008 3.644759 4.713972 4.281452 3.598954 22 O 4.251087 5.026550 3.264825 3.307919 4.637770 23 O 3.391031 3.955056 3.588626 3.241003 3.544893 6 7 8 9 10 6 H 0.000000 7 C 3.996704 0.000000 8 H 4.873862 1.124164 0.000000 9 H 4.631276 1.127193 1.793207 0.000000 10 C 3.473849 1.521031 2.177984 2.173919 0.000000 11 H 4.318749 2.163398 2.273468 2.833742 1.122697 12 H 3.803138 2.174952 2.954903 2.281437 1.124912 13 H 2.474063 3.516848 4.171720 4.224893 2.194494 14 H 4.304240 2.200482 2.480676 2.575739 3.510798 15 C 3.141071 3.206336 3.359007 4.296177 2.642503 16 H 3.905194 3.614533 3.622486 4.645587 2.751984 17 C 3.772549 2.857681 2.738246 3.971290 3.011391 18 H 4.640421 2.609018 2.082127 3.648617 3.083634 19 C 2.823910 4.419017 4.707875 5.470767 3.884460 20 C 3.848890 3.946275 3.944647 4.986221 4.234368 21 O 4.713291 4.655827 4.570847 5.592382 5.223684 22 O 3.002885 5.396931 5.781976 6.390613 4.635571 23 O 3.322599 4.741667 4.948607 5.784083 4.638366 11 12 13 14 15 11 H 0.000000 12 H 1.803566 0.000000 13 H 2.545619 2.481056 0.000000 14 H 4.202331 4.173071 4.942872 0.000000 15 C 2.668626 3.648083 2.358817 4.023856 0.000000 16 H 2.357997 3.666167 2.369023 4.841087 1.104153 17 C 3.104076 4.119549 3.536127 3.081646 1.414468 18 H 2.993686 4.184301 4.163301 2.924273 2.246390 19 C 4.087147 4.759119 2.897658 4.756271 1.511220 20 C 4.501695 5.278405 4.389610 3.381658 2.335509 21 O 5.534701 6.247127 5.553709 3.522240 3.547836 22 O 4.831296 5.345104 3.088870 5.840732 2.512742 23 O 4.944812 5.584545 4.082334 4.423450 2.373708 16 17 18 19 20 16 H 0.000000 17 C 2.211959 0.000000 18 H 2.704088 1.084667 0.000000 19 C 2.243854 2.327095 3.379951 0.000000 20 C 3.297400 1.464359 2.247449 2.278840 0.000000 21 O 4.483839 2.492910 2.941049 3.397261 1.221947 22 O 2.922376 3.533950 4.568044 1.220891 3.415668 23 O 3.301999 2.348930 3.370158 1.397435 1.421356 21 22 23 21 O 0.000000 22 O 4.437817 0.000000 23 O 2.231491 2.236587 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 -0.960447 -0.565356 1.511385 2 6 0 -1.632963 -1.268751 0.548335 3 6 0 -1.069992 1.382537 0.088166 4 6 0 -0.729434 0.807656 1.326118 5 1 0 -0.517329 -1.078645 2.379866 6 1 0 -0.139134 1.375170 2.061504 7 6 0 -2.514029 -0.627163 -0.453289 8 1 0 -2.398419 -1.150754 -1.441333 9 1 0 -3.581746 -0.805404 -0.139004 10 6 0 -2.279577 0.865650 -0.626714 11 1 0 -2.201746 1.096655 -1.722628 12 1 0 -3.167814 1.435987 -0.237900 13 1 0 -0.929243 2.480369 -0.006165 14 1 0 -1.670829 -2.369685 0.593015 15 6 0 0.336569 0.743573 -0.978417 16 1 0 0.132552 1.410955 -1.834064 17 6 0 0.272771 -0.665457 -1.084653 18 1 0 -0.343151 -1.249920 -1.759594 19 6 0 1.573004 1.026950 -0.157008 20 6 0 1.382382 -1.238071 -0.319654 21 8 0 1.789082 -2.362227 -0.066631 22 8 0 2.122714 2.054572 0.206842 23 8 0 2.156597 -0.181612 0.232376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579981 0.8413511 0.6459299 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7448856389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.422680086499E-01 A.U. after 15 cycles Convg = 0.5366D-08 -V/T = 0.9991 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 -0.007054318 0.002906377 -0.001036439 2 6 0.008331005 0.002015312 0.006806941 3 6 -0.004487085 0.001522059 0.000421507 4 6 -0.001335563 -0.002651113 -0.000360278 5 1 -0.000110908 0.000057798 0.000290553 6 1 -0.000334514 0.000159979 -0.000333652 7 6 0.000365385 0.000247616 -0.001808083 8 1 0.000485859 0.000069397 -0.000412918 9 1 -0.000907538 0.000254139 -0.000110310 10 6 0.003203567 -0.000283548 -0.001224820 11 1 -0.000353637 0.000834925 0.000009640 12 1 0.000239467 -0.000799512 -0.000363320 13 1 0.001205979 0.000372815 0.001402884 14 1 0.001088032 0.000198003 0.000917301 15 6 0.002230066 0.000212087 0.001425800 16 1 -0.000489089 -0.000462594 -0.001114206 17 6 -0.004287986 -0.004312239 -0.006724806 18 1 0.001128116 -0.000141033 0.001526485 19 6 0.000831924 -0.000454351 0.000429195 20 6 0.000470279 -0.000753745 0.000349494 21 8 0.000071514 -0.000552668 0.000045544 22 8 -0.000249692 0.000235788 0.000328013 23 8 -0.000040863 0.001324509 -0.000464525 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331005 RMS 0.002200062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006435645 RMS 0.000917994 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07591 -0.00748 0.00097 0.00389 0.00731 Eigenvalues --- 0.00830 0.01055 0.01464 0.01730 0.01921 Eigenvalues --- 0.02035 0.02204 0.02563 0.02615 0.02907 Eigenvalues --- 0.03091 0.03186 0.03348 0.03530 0.03716 Eigenvalues --- 0.03860 0.03934 0.04048 0.04323 0.04678 Eigenvalues --- 0.06089 0.06344 0.06524 0.07358 0.07534 Eigenvalues --- 0.08091 0.09230 0.09637 0.10334 0.10789 Eigenvalues --- 0.11823 0.12823 0.15153 0.15805 0.20214 Eigenvalues --- 0.20977 0.26588 0.28011 0.29300 0.31152 Eigenvalues --- 0.32583 0.34807 0.38299 0.38995 0.39863 Eigenvalues --- 0.39979 0.40044 0.40410 0.40561 0.40875 Eigenvalues --- 0.42012 0.44079 0.44386 0.47820 0.50538 Eigenvalues --- 0.66269 0.94635 0.95588 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D74 1 0.76261 0.38760 -0.17770 0.13711 -0.13431 D65 R18 D73 R7 D66 1 0.11834 -0.11716 -0.11297 -0.09793 0.08682 RFO step: Lambda0=1.188436622D-04 Lambda=-1.24572515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03485361 RMS(Int)= 0.00430726 Iteration 2 RMS(Cart)= 0.00689712 RMS(Int)= 0.00030137 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00030128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58727 0.00644 0.00000 0.01345 0.01362 2.60090 R2 2.65428 -0.00165 0.00000 -0.00428 -0.00397 2.65031 R3 2.08220 0.00013 0.00000 -0.00044 -0.00044 2.08176 R4 2.79728 0.00138 0.00000 0.00451 0.00477 2.80206 R5 2.08340 0.00031 0.00000 -0.00073 -0.00073 2.08268 R6 4.87770 -0.00583 0.00000 -0.25794 -0.25846 4.61924 R7 2.65840 0.00183 0.00000 -0.01212 -0.01198 2.64643 R8 2.82912 0.00325 0.00000 0.01957 0.01961 2.84873 R9 2.09916 -0.00008 0.00000 -0.00604 -0.00604 2.09313 R10 3.54760 0.00076 0.00000 0.10351 0.10365 3.65125 R11 2.07983 0.00023 0.00000 -0.00035 -0.00035 2.07948 R12 2.12436 0.00033 0.00000 -0.00004 -0.00004 2.12433 R13 2.13009 0.00002 0.00000 -0.00075 -0.00075 2.12933 R14 2.87433 -0.00031 0.00000 -0.00078 -0.00042 2.87391 R15 2.12159 0.00020 0.00000 -0.00050 -0.00050 2.12109 R16 2.12577 0.00005 0.00000 -0.00081 -0.00081 2.12497 R17 2.08655 -0.00044 0.00000 -0.00619 -0.00619 2.08035 R18 2.67296 0.00088 0.00000 -0.00669 -0.00722 2.66574 R19 2.85579 -0.00018 0.00000 -0.00857 -0.00854 2.84726 R20 2.04972 0.00047 0.00000 0.00213 0.00213 2.05185 R21 2.76724 0.00031 0.00000 0.01148 0.01150 2.77874 R22 2.30715 0.00041 0.00000 -0.00024 -0.00024 2.30691 R23 2.64077 -0.00076 0.00000 -0.00088 -0.00096 2.63981 R24 2.30914 0.00052 0.00000 -0.00117 -0.00117 2.30797 R25 2.68597 0.00043 0.00000 -0.00374 -0.00383 2.68215 A1 2.08313 -0.00007 0.00000 -0.00117 -0.00091 2.08222 A2 2.10905 0.00017 0.00000 -0.00276 -0.00298 2.10607 A3 2.08655 -0.00015 0.00000 0.00204 0.00180 2.08836 A4 2.14797 -0.00045 0.00000 -0.00801 -0.00983 2.13814 A5 2.09601 0.00043 0.00000 -0.00178 -0.00132 2.09468 A6 1.53306 0.00109 0.00000 0.04028 0.04088 1.57394 A7 2.02617 -0.00008 0.00000 0.00404 0.00473 2.03090 A8 1.48074 0.00029 0.00000 0.04306 0.04347 1.52420 A9 1.85917 -0.00106 0.00000 -0.05516 -0.05550 1.80367 A10 2.06543 0.00063 0.00000 0.00364 0.00268 2.06811 A11 2.03524 -0.00017 0.00000 0.01810 0.01810 2.05334 A12 1.75127 0.00066 0.00000 -0.01468 -0.01447 1.73680 A13 1.98563 -0.00009 0.00000 0.00388 0.00383 1.98946 A14 1.78907 -0.00176 0.00000 -0.02666 -0.02639 1.76268 A15 1.76522 0.00053 0.00000 0.00216 0.00189 1.76711 A16 2.06659 -0.00044 0.00000 -0.00782 -0.00754 2.05905 A17 2.09917 0.00015 0.00000 0.00133 0.00117 2.10034 A18 2.10262 0.00022 0.00000 0.00412 0.00392 2.10654 A19 1.90883 -0.00003 0.00000 0.00515 0.00500 1.91384 A20 1.88242 0.00031 0.00000 0.00100 0.00094 1.88336 A21 1.99412 -0.00012 0.00000 -0.00554 -0.00523 1.98889 A22 1.84297 0.00012 0.00000 -0.00061 -0.00056 1.84241 A23 1.91884 -0.00010 0.00000 -0.00467 -0.00461 1.91422 A24 1.91027 -0.00014 0.00000 0.00517 0.00494 1.91521 A25 1.99209 -0.00004 0.00000 -0.00667 -0.00649 1.98561 A26 1.91672 0.00003 0.00000 0.00046 0.00043 1.91715 A27 1.87325 0.00002 0.00000 -0.00361 -0.00367 1.86958 A28 1.90067 0.00000 0.00000 0.00244 0.00253 1.90321 A29 1.91397 0.00001 0.00000 0.00616 0.00593 1.91990 A30 1.86274 -0.00001 0.00000 0.00172 0.00173 1.86446 A31 1.66706 -0.00022 0.00000 -0.02760 -0.02721 1.63984 A32 1.92616 0.00016 0.00000 -0.01072 -0.01093 1.91523 A33 1.81355 -0.00001 0.00000 -0.00584 -0.00573 1.80782 A34 2.13598 0.00019 0.00000 0.01853 0.01798 2.15396 A35 2.04772 0.00001 0.00000 0.00954 0.00892 2.05664 A36 1.83850 -0.00014 0.00000 0.00561 0.00562 1.84412 A37 1.79119 0.00064 0.00000 0.03232 0.03158 1.82277 A38 1.41869 -0.00044 0.00000 -0.00488 -0.00483 1.41386 A39 1.70879 0.00041 0.00000 0.00208 0.00238 1.71117 A40 2.22574 0.00042 0.00000 0.00896 0.00860 2.23434 A41 1.89243 -0.00002 0.00000 -0.00427 -0.00423 1.88819 A42 2.14677 -0.00052 0.00000 -0.01063 -0.01074 2.13603 A43 2.32980 0.00014 0.00000 0.00473 0.00472 2.33452 A44 1.90812 0.00015 0.00000 0.00016 0.00018 1.90830 A45 2.04526 -0.00029 0.00000 -0.00489 -0.00490 2.04036 A46 2.37476 0.00006 0.00000 -0.00431 -0.00432 2.37045 A47 1.90180 -0.00048 0.00000 -0.00180 -0.00179 1.90001 A48 2.00653 0.00041 0.00000 0.00605 0.00604 2.01257 A49 1.88296 0.00048 0.00000 0.00075 0.00062 1.88358 D1 -0.36409 -0.00113 0.00000 -0.05903 -0.05890 -0.42299 D2 2.95723 -0.00052 0.00000 -0.02020 -0.02021 2.93702 D3 1.07434 0.00000 0.00000 0.02029 0.02022 1.09455 D4 2.87922 -0.00046 0.00000 -0.03760 -0.03753 2.84169 D5 -0.08265 0.00015 0.00000 0.00123 0.00116 -0.08149 D6 -1.96554 0.00067 0.00000 0.04172 0.04159 -1.92395 D7 -0.11972 0.00042 0.00000 0.01860 0.01860 -0.10112 D8 -3.07818 0.00081 0.00000 0.03269 0.03259 -3.04559 D9 2.92149 -0.00022 0.00000 -0.00283 -0.00284 2.91865 D10 -0.03697 0.00017 0.00000 0.01126 0.01116 -0.02581 D11 2.48467 0.00072 0.00000 0.05217 0.05207 2.53674 D12 -1.80241 0.00101 0.00000 0.05462 0.05448 -1.74793 D13 0.32563 0.00097 0.00000 0.05831 0.05803 0.38366 D14 -0.83000 0.00019 0.00000 0.01427 0.01418 -0.81581 D15 1.16611 0.00047 0.00000 0.01673 0.01660 1.18271 D16 -2.98904 0.00044 0.00000 0.02042 0.02015 -2.96889 D17 1.01807 -0.00086 0.00000 -0.02619 -0.02614 0.99193 D18 3.01417 -0.00057 0.00000 -0.02374 -0.02372 2.99045 D19 -1.14097 -0.00061 0.00000 -0.02005 -0.02018 -1.16115 D20 -0.93567 0.00055 0.00000 0.00447 0.00364 -0.93203 D21 3.13676 0.00021 0.00000 -0.00312 -0.00387 3.13288 D22 1.00144 0.00081 0.00000 0.00818 0.00758 1.00902 D23 1.21950 -0.00008 0.00000 -0.01351 -0.01287 1.20663 D24 -0.99126 -0.00041 0.00000 -0.02110 -0.02038 -1.01164 D25 -3.12658 0.00018 0.00000 -0.00980 -0.00893 -3.13551 D26 -3.04417 -0.00012 0.00000 0.00067 0.00047 -3.04369 D27 1.02826 -0.00045 0.00000 -0.00692 -0.00704 1.02123 D28 -1.10706 0.00014 0.00000 0.00438 0.00441 -1.10264 D29 0.61296 0.00033 0.00000 0.01719 0.01712 0.63008 D30 -2.71214 -0.00007 0.00000 0.00276 0.00277 -2.70937 D31 3.08226 0.00083 0.00000 0.05689 0.05692 3.13919 D32 -0.24284 0.00043 0.00000 0.04246 0.04257 -0.20027 D33 -1.31381 0.00178 0.00000 0.05726 0.05689 -1.25692 D34 1.64427 0.00137 0.00000 0.04283 0.04253 1.68681 D35 -0.61022 -0.00057 0.00000 -0.01399 -0.01388 -0.62410 D36 -2.75007 -0.00056 0.00000 -0.01277 -0.01289 -2.76296 D37 1.51456 -0.00057 0.00000 -0.01305 -0.01314 1.50143 D38 -3.09776 -0.00101 0.00000 -0.05787 -0.05759 3.12784 D39 1.04559 -0.00100 0.00000 -0.05665 -0.05660 0.98898 D40 -0.97297 -0.00101 0.00000 -0.05693 -0.05685 -1.02982 D41 1.29532 -0.00064 0.00000 -0.04752 -0.04708 1.24823 D42 -0.84453 -0.00063 0.00000 -0.04630 -0.04610 -0.89063 D43 -2.86308 -0.00064 0.00000 -0.04658 -0.04634 -2.90942 D44 -2.92546 -0.00001 0.00000 -0.01716 -0.01701 -2.94247 D45 1.13118 -0.00018 0.00000 -0.01898 -0.01888 1.11230 D46 -0.83220 -0.00008 0.00000 -0.01794 -0.01791 -0.85011 D47 1.22272 -0.00032 0.00000 -0.00606 -0.00588 1.21684 D48 -1.00382 -0.00048 0.00000 -0.00788 -0.00775 -1.01158 D49 -2.96720 -0.00038 0.00000 -0.00685 -0.00679 -2.97399 D50 -0.83108 0.00019 0.00000 -0.00198 -0.00188 -0.83295 D51 -3.05762 0.00003 0.00000 -0.00380 -0.00375 -3.06137 D52 1.26219 0.00013 0.00000 -0.00277 -0.00278 1.25940 D53 0.15244 -0.00061 0.00000 -0.02525 -0.02531 0.12713 D54 2.30102 -0.00060 0.00000 -0.02747 -0.02738 2.27364 D55 -1.94976 -0.00061 0.00000 -0.02057 -0.02049 -1.97025 D56 -2.00121 -0.00040 0.00000 -0.02435 -0.02452 -2.02573 D57 0.14736 -0.00039 0.00000 -0.02657 -0.02659 0.12077 D58 2.17977 -0.00040 0.00000 -0.01967 -0.01970 2.16007 D59 2.26513 -0.00040 0.00000 -0.02392 -0.02404 2.24109 D60 -1.86948 -0.00039 0.00000 -0.02615 -0.02611 -1.89559 D61 0.16293 -0.00040 0.00000 -0.01925 -0.01922 0.14371 D62 -0.11179 0.00073 0.00000 0.01209 0.01221 -0.09958 D63 1.43528 0.00074 0.00000 0.03235 0.03235 1.46763 D64 -1.90772 0.00004 0.00000 -0.00159 -0.00157 -1.90929 D65 -2.04738 0.00077 0.00000 0.04617 0.04655 -2.00083 D66 -0.50031 0.00078 0.00000 0.06644 0.06669 -0.43361 D67 2.43988 0.00007 0.00000 0.03249 0.03277 2.47265 D68 1.83550 0.00072 0.00000 0.00345 0.00360 1.83910 D69 -2.90062 0.00073 0.00000 0.02372 0.02374 -2.87687 D70 0.03957 0.00002 0.00000 -0.01023 -0.01018 0.02939 D71 -1.15590 0.00006 0.00000 -0.00385 -0.00401 -1.15991 D72 1.98589 0.00004 0.00000 -0.00380 -0.00393 1.98196 D73 0.65665 -0.00019 0.00000 -0.03647 -0.03641 0.62023 D74 -2.48474 -0.00021 0.00000 -0.03642 -0.03633 -2.52108 D75 3.10133 -0.00005 0.00000 0.00829 0.00833 3.10966 D76 -0.04006 -0.00007 0.00000 0.00835 0.00841 -0.03165 D77 1.27651 -0.00053 0.00000 -0.02040 -0.02004 1.25647 D78 -1.88048 -0.00081 0.00000 -0.02580 -0.02527 -1.90575 D79 3.12997 0.00031 0.00000 0.01432 0.01402 -3.13920 D80 -0.02702 0.00003 0.00000 0.00893 0.00879 -0.01823 D81 -0.20194 -0.00023 0.00000 -0.01505 -0.01493 -0.21688 D82 2.92425 -0.00051 0.00000 -0.02045 -0.02016 2.90409 D83 0.02389 0.00009 0.00000 -0.00316 -0.00325 0.02063 D84 -3.11754 0.00008 0.00000 -0.00311 -0.00319 -3.12073 D85 0.00098 -0.00007 0.00000 -0.00330 -0.00316 -0.00219 D86 3.13079 -0.00029 0.00000 -0.00752 -0.00728 3.12351 Item Value Threshold Converged? Maximum Force 0.006436 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.233145 0.001800 NO RMS Displacement 0.039526 0.001200 NO Predicted change in Energy=-3.743109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389269 0.957259 -0.166804 2 6 0 0.904560 0.638357 -0.511201 3 6 0 0.170504 3.273730 -0.469133 4 6 0 -0.798156 2.298363 -0.201629 5 1 0 -1.066542 0.191437 0.243542 6 1 0 -1.799002 2.583801 0.155785 7 6 0 1.729770 1.499116 -1.392547 8 1 0 2.804073 1.456669 -1.064257 9 1 0 1.712048 1.053463 -2.427316 10 6 0 1.268437 2.947160 -1.449129 11 1 0 2.149612 3.619493 -1.272077 12 1 0 0.877548 3.186471 -2.475970 13 1 0 -0.158783 4.330903 -0.497663 14 1 0 1.296729 -0.371070 -0.306514 15 6 0 1.141083 3.226255 1.200884 16 1 0 1.712079 4.141891 0.982934 17 6 0 1.738743 1.959528 1.368618 18 1 0 2.687408 1.609955 0.972659 19 6 0 0.055894 3.305182 2.243135 20 6 0 1.027769 1.255720 2.446289 21 8 0 1.120390 0.166594 2.991140 22 8 0 -0.743692 4.169404 2.565708 23 8 0 0.009235 2.103701 2.954241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376336 0.000000 3 C 2.402246 2.736019 0.000000 4 C 1.402484 2.398061 1.400429 0.000000 5 H 1.101620 2.157456 3.396869 2.170103 0.000000 6 H 2.176477 3.396891 2.178412 1.100414 2.503519 7 C 2.507266 1.482784 2.536388 2.906458 3.493734 8 H 3.354439 2.140947 3.254469 3.798504 4.277009 9 H 3.087831 2.120341 3.337729 3.578350 3.949321 10 C 2.889991 2.518469 1.507481 2.499600 3.988893 11 H 3.841228 3.319075 2.163595 3.403026 4.938858 12 H 3.450574 3.217753 2.129536 2.961309 4.488370 13 H 3.397656 3.842626 1.107636 2.151198 4.302161 14 H 2.150945 1.102106 3.818298 3.394911 2.490788 15 C 3.059557 3.111975 1.932157 2.566841 3.873013 16 H 3.984902 3.893492 2.288811 3.332126 4.886054 17 C 2.809003 2.444396 2.750241 3.002722 3.501651 18 H 3.345195 2.514834 3.343907 3.741926 4.078718 19 C 3.393924 3.926647 2.714870 2.778481 3.866994 20 C 2.987529 3.023750 3.647870 3.381209 3.220393 21 O 3.588431 3.540556 4.746585 4.291740 3.511777 22 O 4.232034 4.965118 3.293667 3.340945 4.617457 23 O 3.348739 3.867574 3.621389 3.263324 3.487397 6 7 8 9 10 6 H 0.000000 7 C 4.003263 0.000000 8 H 4.893590 1.124145 0.000000 9 H 4.619721 1.126795 1.792491 0.000000 10 C 3.480943 1.520810 2.174366 2.177092 0.000000 11 H 4.324697 2.164898 2.269210 2.847903 1.122431 12 H 3.801745 2.178820 2.949008 2.290957 1.124485 13 H 2.483884 3.519442 4.166624 4.238535 2.203857 14 H 4.304479 2.205581 2.487346 2.588356 3.509561 15 C 3.185762 3.171032 3.320817 4.267418 2.667711 16 H 3.929315 3.553518 3.548783 4.600891 2.745748 17 C 3.791612 2.799302 2.703086 3.902664 3.022632 18 H 4.662996 2.554125 2.046004 3.580620 3.109124 19 C 2.884105 4.391119 4.680633 5.442996 3.902724 20 C 3.873092 3.910078 3.939488 4.925563 4.253607 21 O 4.733390 4.622085 4.576606 5.522342 5.241131 22 O 3.071733 5.377382 5.755190 6.377307 4.654188 23 O 3.366240 4.713845 4.937417 5.741405 4.656896 11 12 13 14 15 11 H 0.000000 12 H 1.804166 0.000000 13 H 2.536633 2.509463 0.000000 14 H 4.193366 4.187882 4.925810 0.000000 15 C 2.699500 3.686501 2.407273 3.903488 0.000000 16 H 2.355719 3.684195 2.393328 4.711901 1.100876 17 C 3.146040 4.126488 3.564692 2.903985 1.410648 18 H 3.060442 4.201671 4.203118 2.737651 2.248473 19 C 4.103556 4.791572 2.934309 4.642759 1.506703 20 C 4.546669 5.289518 4.419447 3.208849 2.333855 21 O 5.581831 6.250434 5.581174 3.345848 3.544992 22 O 4.837583 5.386381 3.122891 5.747076 2.510907 23 O 4.973993 5.604779 4.111484 4.291230 2.369698 16 17 18 19 20 16 H 0.000000 17 C 2.216342 0.000000 18 H 2.713314 1.085794 0.000000 19 C 2.243020 2.325413 3.378279 0.000000 20 C 3.307517 1.470444 2.247547 2.277303 0.000000 21 O 4.492880 2.495907 2.934809 3.397558 1.221326 22 O 2.921770 3.532571 4.567387 1.220766 3.412021 23 O 3.307559 2.350784 3.367946 1.396926 1.419331 21 22 23 21 O 0.000000 22 O 4.436021 0.000000 23 O 2.233476 2.232707 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 -0.909068 -0.574347 1.497146 2 6 0 -1.525592 -1.293990 0.498991 3 6 0 -1.126671 1.387181 0.127532 4 6 0 -0.754070 0.811612 1.348634 5 1 0 -0.437137 -1.087250 2.350245 6 1 0 -0.185089 1.390119 2.091939 7 6 0 -2.479129 -0.677976 -0.454918 8 1 0 -2.372797 -1.164141 -1.462905 9 1 0 -3.522910 -0.924194 -0.109136 10 6 0 -2.326421 0.828704 -0.594410 11 1 0 -2.271998 1.092006 -1.684163 12 1 0 -3.233632 1.347347 -0.179146 13 1 0 -1.004174 2.482455 0.016949 14 1 0 -1.484436 -2.395295 0.507365 15 6 0 0.310711 0.732911 -0.985615 16 1 0 0.059803 1.393543 -1.829735 17 6 0 0.254537 -0.674782 -1.057543 18 1 0 -0.347058 -1.286951 -1.722585 19 6 0 1.548717 1.050304 -0.187645 20 6 0 1.390199 -1.218781 -0.298240 21 8 0 1.816128 -2.333395 -0.037746 22 8 0 2.091037 2.090048 0.151606 23 8 0 2.155354 -0.140734 0.218337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605131 0.8510937 0.6487453 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4080094308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.453630455079E-01 A.U. after 15 cycles Convg = 0.4250D-08 -V/T = 0.9990 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 -0.005581048 0.001649233 -0.001890270 2 6 0.005744169 0.004192299 0.008214778 3 6 0.003625766 0.002310493 -0.007995690 4 6 -0.001568505 -0.005968010 0.001279552 5 1 -0.000136122 -0.000068363 -0.000010061 6 1 -0.000413726 0.000055187 -0.000596113 7 6 -0.000073896 0.000157317 -0.001987101 8 1 0.000437218 -0.000342357 -0.000755000 9 1 -0.001216081 0.000522005 -0.000166303 10 6 -0.003012964 0.001509879 0.004601195 11 1 -0.000833880 0.000768623 0.000187908 12 1 0.000300994 -0.001043828 -0.000128722 13 1 0.001270759 0.000578518 0.001779025 14 1 0.000953304 0.000376391 0.000600194 15 6 0.002229517 0.002559747 0.001545190 16 1 0.000068073 -0.000003894 -0.001135903 17 6 -0.004323361 -0.008428572 -0.007573727 18 1 0.002206729 0.000956468 0.002908866 19 6 -0.000091572 0.001688522 -0.000797190 20 6 0.000433524 0.000155869 0.000887498 21 8 -0.000147081 -0.000495229 -0.000114519 22 8 -0.000227175 0.000703729 0.000201327 23 8 0.000355360 -0.001834028 0.000945065 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428572 RMS 0.002725820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005346999 RMS 0.000996951 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07577 -0.00315 0.00095 0.00391 0.00738 Eigenvalues --- 0.00830 0.01062 0.01497 0.01739 0.01931 Eigenvalues --- 0.02063 0.02227 0.02565 0.02643 0.02925 Eigenvalues --- 0.03112 0.03231 0.03362 0.03551 0.03722 Eigenvalues --- 0.03864 0.03928 0.04069 0.04341 0.04682 Eigenvalues --- 0.06145 0.06382 0.06532 0.07386 0.07531 Eigenvalues --- 0.08130 0.09306 0.09597 0.10306 0.10793 Eigenvalues --- 0.11839 0.12867 0.15153 0.15840 0.20227 Eigenvalues --- 0.21059 0.27020 0.28112 0.29398 0.31166 Eigenvalues --- 0.32654 0.34838 0.38335 0.39004 0.39864 Eigenvalues --- 0.39981 0.40045 0.40414 0.40564 0.40879 Eigenvalues --- 0.42031 0.44091 0.44390 0.47857 0.50604 Eigenvalues --- 0.66465 0.94638 0.95592 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D74 1 0.75795 0.39755 -0.17750 0.13755 -0.13216 D65 R18 D73 R7 D66 1 0.11850 -0.11822 -0.11103 -0.09692 0.08662 RFO step: Lambda0=7.288732505D-05 Lambda=-1.00678895D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03618772 RMS(Int)= 0.00336362 Iteration 2 RMS(Cart)= 0.00523741 RMS(Int)= 0.00040791 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00040788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60090 0.00356 0.00000 0.01341 0.01373 2.61463 R2 2.65031 -0.00271 0.00000 -0.00759 -0.00705 2.64326 R3 2.08176 0.00013 0.00000 -0.00064 -0.00064 2.08112 R4 2.80206 0.00094 0.00000 0.00557 0.00591 2.80796 R5 2.08268 0.00011 0.00000 -0.00074 -0.00074 2.08194 R6 4.61924 -0.00535 0.00000 -0.24432 -0.24481 4.37443 R7 2.64643 0.00468 0.00000 0.00782 0.00802 2.65445 R8 2.84873 -0.00534 0.00000 -0.03333 -0.03325 2.81548 R9 2.09313 0.00013 0.00000 -0.00439 -0.00439 2.08874 R10 3.65125 0.00132 0.00000 0.11924 0.11909 3.77034 R11 2.07948 0.00020 0.00000 -0.00061 -0.00061 2.07887 R12 2.12433 0.00021 0.00000 -0.00047 -0.00047 2.12385 R13 2.12933 -0.00003 0.00000 -0.00098 -0.00098 2.12836 R14 2.87391 0.00001 0.00000 0.00277 0.00328 2.87719 R15 2.12109 -0.00016 0.00000 0.00042 0.00042 2.12151 R16 2.12497 -0.00021 0.00000 0.00128 0.00128 2.12625 R17 2.08035 0.00026 0.00000 -0.00462 -0.00462 2.07574 R18 2.66574 0.00270 0.00000 0.00358 0.00267 2.66841 R19 2.84726 0.00028 0.00000 -0.00819 -0.00818 2.83908 R20 2.05185 0.00056 0.00000 0.00342 0.00342 2.05527 R21 2.77874 0.00032 0.00000 0.01013 0.01019 2.78892 R22 2.30691 0.00070 0.00000 -0.00055 -0.00055 2.30636 R23 2.63981 0.00247 0.00000 0.01262 0.01251 2.65232 R24 2.30797 0.00038 0.00000 -0.00033 -0.00033 2.30764 R25 2.68215 0.00023 0.00000 -0.00946 -0.00955 2.67260 A1 2.08222 -0.00064 0.00000 -0.01130 -0.01079 2.07142 A2 2.10607 0.00031 0.00000 0.00110 0.00077 2.10684 A3 2.08836 0.00029 0.00000 0.00853 0.00826 2.09662 A4 2.13814 -0.00070 0.00000 -0.01048 -0.01299 2.12515 A5 2.09468 0.00009 0.00000 0.00205 0.00271 2.09739 A6 1.57394 0.00184 0.00000 0.04770 0.04838 1.62231 A7 2.03090 0.00042 0.00000 -0.00013 0.00071 2.03162 A8 1.52420 0.00004 0.00000 0.05023 0.05093 1.57513 A9 1.80367 -0.00117 0.00000 -0.06165 -0.06217 1.74150 A10 2.06811 0.00026 0.00000 0.00765 0.00641 2.07452 A11 2.05334 0.00024 0.00000 0.00942 0.00914 2.06248 A12 1.73680 -0.00005 0.00000 -0.02491 -0.02443 1.71237 A13 1.98946 -0.00013 0.00000 0.01366 0.01360 2.00306 A14 1.76268 -0.00070 0.00000 -0.01952 -0.01922 1.74346 A15 1.76711 0.00013 0.00000 -0.00591 -0.00620 1.76090 A16 2.05905 -0.00001 0.00000 -0.00505 -0.00455 2.05449 A17 2.10034 -0.00014 0.00000 0.00362 0.00340 2.10374 A18 2.10654 0.00016 0.00000 0.00050 0.00027 2.10681 A19 1.91384 -0.00001 0.00000 0.00187 0.00172 1.91556 A20 1.88336 0.00041 0.00000 0.00508 0.00495 1.88831 A21 1.98889 -0.00032 0.00000 -0.00641 -0.00601 1.98288 A22 1.84241 0.00006 0.00000 0.00118 0.00124 1.84364 A23 1.91422 0.00013 0.00000 0.00118 0.00121 1.91543 A24 1.91521 -0.00024 0.00000 -0.00228 -0.00254 1.91266 A25 1.98561 0.00095 0.00000 -0.00261 -0.00239 1.98321 A26 1.91715 -0.00056 0.00000 0.00552 0.00545 1.92260 A27 1.86958 -0.00017 0.00000 0.00124 0.00117 1.87075 A28 1.90321 0.00007 0.00000 -0.00005 0.00007 1.90328 A29 1.91990 -0.00056 0.00000 -0.00268 -0.00294 1.91697 A30 1.86446 0.00022 0.00000 -0.00135 -0.00132 1.86314 A31 1.63984 -0.00012 0.00000 -0.01711 -0.01669 1.62315 A32 1.91523 -0.00018 0.00000 -0.00297 -0.00356 1.91167 A33 1.80782 0.00020 0.00000 -0.01768 -0.01753 1.79028 A34 2.15396 0.00027 0.00000 0.01405 0.01378 2.16774 A35 2.05664 0.00015 0.00000 0.00877 0.00822 2.06486 A36 1.84412 -0.00032 0.00000 0.00342 0.00355 1.84767 A37 1.82277 -0.00003 0.00000 0.01518 0.01442 1.83719 A38 1.41386 0.00087 0.00000 0.03805 0.03846 1.45232 A39 1.71117 0.00011 0.00000 -0.00339 -0.00297 1.70820 A40 2.23434 -0.00040 0.00000 -0.00814 -0.00918 2.22516 A41 1.88819 0.00039 0.00000 -0.00367 -0.00368 1.88451 A42 2.13603 -0.00025 0.00000 -0.00099 -0.00158 2.13445 A43 2.33452 -0.00004 0.00000 0.00479 0.00481 2.33933 A44 1.90830 -0.00037 0.00000 -0.00094 -0.00098 1.90732 A45 2.04036 0.00042 0.00000 -0.00385 -0.00383 2.03653 A46 2.37045 0.00004 0.00000 -0.00614 -0.00616 2.36429 A47 1.90001 -0.00024 0.00000 0.00126 0.00129 1.90130 A48 2.01257 0.00020 0.00000 0.00486 0.00485 2.01742 A49 1.88358 0.00055 0.00000 0.00036 0.00017 1.88375 D1 -0.42299 -0.00090 0.00000 -0.06168 -0.06134 -0.48433 D2 2.93702 0.00010 0.00000 -0.01428 -0.01399 2.92303 D3 1.09455 0.00034 0.00000 0.02865 0.02895 1.12351 D4 2.84169 -0.00056 0.00000 -0.04663 -0.04650 2.79519 D5 -0.08149 0.00044 0.00000 0.00077 0.00086 -0.08063 D6 -1.92395 0.00068 0.00000 0.04370 0.04379 -1.88016 D7 -0.10112 0.00069 0.00000 0.02316 0.02336 -0.07776 D8 -3.04559 0.00063 0.00000 0.02836 0.02827 -3.01732 D9 2.91865 0.00036 0.00000 0.00776 0.00808 2.92673 D10 -0.02581 0.00030 0.00000 0.01295 0.01299 -0.01282 D11 2.53674 0.00135 0.00000 0.06628 0.06617 2.60291 D12 -1.74793 0.00164 0.00000 0.07139 0.07123 -1.67670 D13 0.38366 0.00142 0.00000 0.06793 0.06760 0.45126 D14 -0.81581 0.00036 0.00000 0.02082 0.02083 -0.79499 D15 1.18271 0.00064 0.00000 0.02592 0.02588 1.20859 D16 -2.96889 0.00042 0.00000 0.02246 0.02225 -2.94664 D17 0.99193 -0.00090 0.00000 -0.02310 -0.02311 0.96882 D18 2.99045 -0.00061 0.00000 -0.01799 -0.01805 2.97240 D19 -1.16115 -0.00083 0.00000 -0.02145 -0.02168 -1.18283 D20 -0.93203 -0.00021 0.00000 -0.00641 -0.00723 -0.93926 D21 3.13288 0.00003 0.00000 -0.00568 -0.00686 3.12602 D22 1.00902 0.00023 0.00000 -0.00761 -0.00851 1.00051 D23 1.20663 -0.00101 0.00000 -0.02075 -0.01965 1.18698 D24 -1.01164 -0.00077 0.00000 -0.02002 -0.01928 -1.03092 D25 -3.13551 -0.00057 0.00000 -0.02195 -0.02093 3.12675 D26 -3.04369 -0.00065 0.00000 -0.01282 -0.01271 -3.05641 D27 1.02123 -0.00041 0.00000 -0.01208 -0.01235 1.00887 D28 -1.10264 -0.00021 0.00000 -0.01402 -0.01400 -1.11664 D29 0.63008 0.00026 0.00000 0.01564 0.01546 0.64555 D30 -2.70937 0.00028 0.00000 0.01079 0.01091 -2.69846 D31 3.13919 0.00083 0.00000 0.07059 0.07037 -3.07363 D32 -0.20027 0.00085 0.00000 0.06575 0.06582 -0.13445 D33 -1.25692 0.00103 0.00000 0.05179 0.05130 -1.20562 D34 1.68681 0.00105 0.00000 0.04694 0.04675 1.73356 D35 -0.62410 -0.00007 0.00000 -0.00760 -0.00740 -0.63151 D36 -2.76296 -0.00042 0.00000 -0.00983 -0.00990 -2.77286 D37 1.50143 -0.00030 0.00000 -0.01177 -0.01180 1.48962 D38 3.12784 -0.00075 0.00000 -0.05924 -0.05907 3.06877 D39 0.98898 -0.00110 0.00000 -0.06148 -0.06156 0.92742 D40 -1.02982 -0.00097 0.00000 -0.06341 -0.06347 -1.09328 D41 1.24823 -0.00047 0.00000 -0.04685 -0.04627 1.20197 D42 -0.89063 -0.00082 0.00000 -0.04909 -0.04876 -0.93939 D43 -2.90942 -0.00070 0.00000 -0.05102 -0.05067 -2.96009 D44 -2.94247 -0.00027 0.00000 -0.00860 -0.00872 -2.95119 D45 1.11230 -0.00045 0.00000 -0.01463 -0.01456 1.09775 D46 -0.85011 -0.00011 0.00000 -0.00868 -0.00874 -0.85885 D47 1.21684 -0.00031 0.00000 -0.00231 -0.00224 1.21460 D48 -1.01158 -0.00049 0.00000 -0.00834 -0.00807 -1.01965 D49 -2.97399 -0.00015 0.00000 -0.00240 -0.00225 -2.97625 D50 -0.83295 0.00001 0.00000 -0.00867 -0.00870 -0.84165 D51 -3.06137 -0.00017 0.00000 -0.01470 -0.01453 -3.07590 D52 1.25940 0.00017 0.00000 -0.00875 -0.00871 1.25069 D53 0.12713 -0.00056 0.00000 -0.03221 -0.03224 0.09490 D54 2.27364 -0.00056 0.00000 -0.02691 -0.02679 2.24685 D55 -1.97025 -0.00057 0.00000 -0.03010 -0.03001 -2.00026 D56 -2.02573 -0.00041 0.00000 -0.03093 -0.03109 -2.05683 D57 0.12077 -0.00041 0.00000 -0.02564 -0.02564 0.09513 D58 2.16007 -0.00043 0.00000 -0.02882 -0.02887 2.13120 D59 2.24109 -0.00042 0.00000 -0.03173 -0.03182 2.20927 D60 -1.89559 -0.00042 0.00000 -0.02643 -0.02637 -1.92196 D61 0.14371 -0.00044 0.00000 -0.02962 -0.02960 0.11411 D62 -0.09958 0.00006 0.00000 0.00827 0.00841 -0.09117 D63 1.46763 0.00106 0.00000 0.06732 0.06694 1.53456 D64 -1.90929 -0.00018 0.00000 0.00721 0.00723 -1.90206 D65 -2.00083 0.00021 0.00000 0.02516 0.02554 -1.97529 D66 -0.43361 0.00121 0.00000 0.08421 0.08406 -0.34955 D67 2.47265 -0.00004 0.00000 0.02410 0.02435 2.49701 D68 1.83910 0.00006 0.00000 -0.01167 -0.01152 1.82758 D69 -2.87687 0.00106 0.00000 0.04738 0.04700 -2.82987 D70 0.02939 -0.00019 0.00000 -0.01274 -0.01271 0.01669 D71 -1.15991 -0.00020 0.00000 -0.00209 -0.00242 -1.16233 D72 1.98196 -0.00008 0.00000 0.00174 0.00131 1.98328 D73 0.62023 -0.00017 0.00000 -0.02969 -0.02971 0.59053 D74 -2.52108 -0.00006 0.00000 -0.02586 -0.02598 -2.54706 D75 3.10966 0.00004 0.00000 0.00736 0.00752 3.11718 D76 -0.03165 0.00016 0.00000 0.01118 0.01125 -0.02040 D77 1.25647 0.00010 0.00000 -0.00234 -0.00185 1.25463 D78 -1.90575 0.00007 0.00000 -0.00373 -0.00318 -1.90893 D79 -3.13920 0.00021 0.00000 0.01184 0.01166 -3.12754 D80 -0.01823 0.00019 0.00000 0.01045 0.01032 -0.00791 D81 -0.21688 -0.00098 0.00000 -0.04531 -0.04550 -0.26238 D82 2.90409 -0.00101 0.00000 -0.04670 -0.04684 2.85725 D83 0.02063 -0.00002 0.00000 -0.00486 -0.00499 0.01564 D84 -3.12073 0.00008 0.00000 -0.00177 -0.00199 -3.12273 D85 -0.00219 -0.00009 0.00000 -0.00310 -0.00296 -0.00515 D86 3.12351 -0.00011 0.00000 -0.00431 -0.00414 3.11936 Item Value Threshold Converged? Maximum Force 0.005347 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.227058 0.001800 NO RMS Displacement 0.039290 0.001200 NO Predicted change in Energy=-3.874349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384874 0.980233 -0.140863 2 6 0 0.934288 0.686347 -0.437165 3 6 0 0.153938 3.288796 -0.511417 4 6 0 -0.811298 2.309860 -0.223131 5 1 0 -1.052387 0.210523 0.277224 6 1 0 -1.817766 2.596067 0.116435 7 6 0 1.729846 1.520392 -1.374920 8 1 0 2.812675 1.502089 -1.074445 9 1 0 1.689275 1.040720 -2.393140 10 6 0 1.246613 2.961098 -1.469768 11 1 0 2.118307 3.651021 -1.313228 12 1 0 0.853657 3.164642 -2.504246 13 1 0 -0.161644 4.348099 -0.513585 14 1 0 1.351172 -0.302128 -0.186360 15 6 0 1.166074 3.200449 1.205704 16 1 0 1.741112 4.108782 0.980275 17 6 0 1.735396 1.916618 1.352580 18 1 0 2.701712 1.575373 0.988348 19 6 0 0.073955 3.285474 2.233896 20 6 0 1.003822 1.213908 2.424535 21 8 0 1.080793 0.117534 2.956747 22 8 0 -0.715198 4.156297 2.563230 23 8 0 0.000968 2.071188 2.933986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383601 0.000000 3 C 2.399394 2.717941 0.000000 4 C 1.398755 2.393466 1.404672 0.000000 5 H 1.101283 2.164172 3.398961 2.171565 0.000000 6 H 2.174926 3.395189 2.182128 1.100089 2.510474 7 C 2.507331 1.485910 2.521186 2.899533 3.490868 8 H 3.371680 2.144738 3.252415 3.809253 4.293467 9 H 3.062434 2.126364 3.309379 3.545775 3.916220 10 C 2.889907 2.517600 1.489886 2.492631 3.987862 11 H 3.843627 3.310390 2.152407 3.401413 4.941647 12 H 3.448359 3.228200 2.115748 2.950629 4.482901 13 H 3.395774 3.823002 1.105315 2.158897 4.305618 14 H 2.158790 1.101716 3.799180 3.391182 2.500964 15 C 3.024573 3.012218 1.995176 2.597060 3.837096 16 H 3.945198 3.791196 2.327368 3.346507 4.847097 17 C 2.757305 2.314849 2.803277 3.020456 3.440768 18 H 3.340108 2.438492 3.417055 3.787927 4.057311 19 C 3.341279 3.824945 2.746480 2.787917 3.814779 20 C 2.926491 2.910753 3.694222 3.392036 3.137790 21 O 3.533782 3.444365 4.790002 4.300922 3.426215 22 O 4.184330 4.874806 3.310802 3.344006 4.572599 23 O 3.285385 3.762118 3.657426 3.268658 3.410281 6 7 8 9 10 6 H 0.000000 7 C 3.995844 0.000000 8 H 4.904688 1.123894 0.000000 9 H 4.584365 1.126279 1.792720 0.000000 10 C 3.469827 1.522546 2.176589 2.176331 0.000000 11 H 4.318511 2.166631 2.270919 2.857263 1.122653 12 H 3.785201 2.178679 2.940436 2.285092 1.125162 13 H 2.491843 3.509353 4.154625 4.230530 2.195733 14 H 4.305043 2.208540 2.485938 2.605270 3.508093 15 C 3.233432 3.130503 3.285544 4.229639 2.687364 16 H 3.962339 3.499547 3.487831 4.560221 2.750348 17 C 3.822912 2.756135 2.687529 3.847043 3.048851 18 H 4.714629 2.555891 2.067075 3.570062 3.174882 19 C 2.921905 4.345232 4.650395 5.390514 3.898393 20 C 3.898595 3.880322 3.949412 4.869274 4.275186 21 O 4.755222 4.599198 4.600752 5.462949 5.263781 22 O 3.104316 5.332472 5.720436 6.328816 4.641365 23 O 3.394389 4.675368 4.929208 5.682474 4.662254 11 12 13 14 15 11 H 0.000000 12 H 1.804004 0.000000 13 H 2.514662 2.528663 0.000000 14 H 4.181593 4.199835 4.901052 0.000000 15 C 2.730344 3.723253 2.456805 3.773613 0.000000 16 H 2.368961 3.717642 2.430920 4.579216 1.098433 17 C 3.203328 4.148510 3.604641 2.727416 1.412063 18 H 3.153716 4.259025 4.259415 2.594014 2.246397 19 C 4.110364 4.803387 2.955222 4.512185 1.502376 20 C 4.599181 5.302904 4.451294 3.039045 2.336283 21 O 5.638675 6.257708 5.611109 3.182506 3.546518 22 O 4.828145 5.396666 3.132092 5.630958 2.509125 23 O 5.001782 5.612226 4.134793 4.146353 2.370583 16 17 18 19 20 16 H 0.000000 17 C 2.223562 0.000000 18 H 2.709424 1.087603 0.000000 19 C 2.242502 2.326128 3.373565 0.000000 20 C 3.318099 1.475835 2.253025 2.278679 0.000000 21 O 4.502502 2.497711 2.937222 3.401776 1.221151 22 O 2.922578 3.533730 4.562532 1.220474 3.410560 23 O 3.316154 2.352228 3.365317 1.403546 1.414280 21 22 23 21 O 0.000000 22 O 4.437572 0.000000 23 O 2.232332 2.235628 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 -0.838306 -0.589971 1.484392 2 6 0 -1.391528 -1.326464 0.451981 3 6 0 -1.215205 1.369022 0.151207 4 6 0 -0.786425 0.802536 1.362960 5 1 0 -0.330810 -1.090936 2.323622 6 1 0 -0.250606 1.408988 2.108152 7 6 0 -2.430684 -0.757813 -0.445081 8 1 0 -2.342852 -1.217031 -1.467110 9 1 0 -3.440304 -1.071790 -0.057021 10 6 0 -2.376034 0.759663 -0.556550 11 1 0 -2.361821 1.047088 -1.641692 12 1 0 -3.308097 1.208755 -0.114324 13 1 0 -1.116305 2.462344 0.022418 14 1 0 -1.263086 -2.420239 0.421351 15 6 0 0.273027 0.716860 -1.006627 16 1 0 -0.022516 1.359102 -1.847302 17 6 0 0.259080 -0.694667 -1.042961 18 1 0 -0.295415 -1.333824 -1.726258 19 6 0 1.492883 1.095279 -0.215500 20 6 0 1.422768 -1.181495 -0.276856 21 8 0 1.887816 -2.276768 -0.002415 22 8 0 1.999869 2.158079 0.105404 23 8 0 2.146610 -0.070080 0.214059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619830 0.8631742 0.6537492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2622677136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.484899047675E-01 A.U. after 15 cycles Convg = 0.7801D-08 -V/T = 0.9990 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 -0.006499828 0.003159207 -0.002832805 2 6 0.007149973 0.003737416 0.007772014 3 6 -0.005106732 0.001105846 0.001694228 4 6 0.001164622 -0.004557705 0.001827717 5 1 -0.000090670 0.000036262 -0.000214120 6 1 -0.000277808 0.000112209 -0.000753263 7 6 -0.000112185 -0.000259754 -0.002315538 8 1 0.000227259 -0.000185531 -0.000687541 9 1 -0.001345797 0.000199356 0.000045355 10 6 0.004368062 -0.001172601 -0.001592021 11 1 -0.000504807 0.000868393 0.000057543 12 1 0.000648170 -0.000935421 -0.000601078 13 1 0.000681983 0.000866870 0.001903782 14 1 0.000269042 -0.000127335 -0.000031524 15 6 0.000024939 0.003360903 0.001321979 16 1 0.000158358 -0.000250945 -0.001240296 17 6 -0.004655172 -0.008523500 -0.009625240 18 1 0.002715489 0.001234579 0.004088535 19 6 0.000471382 0.000017626 0.000363952 20 6 0.001222913 0.000795194 0.001231878 21 8 -0.000061840 -0.000856546 -0.000289904 22 8 -0.000147215 0.000096741 0.000315036 23 8 -0.000300140 0.001278735 -0.000438688 ------------------------------------------------------------------- Cartesian Forces: Max 0.009625240 RMS 0.002731099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004648209 RMS 0.000887885 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07529 0.00088 0.00153 0.00392 0.00778 Eigenvalues --- 0.00847 0.01063 0.01508 0.01768 0.01948 Eigenvalues --- 0.02076 0.02235 0.02596 0.02688 0.02964 Eigenvalues --- 0.03116 0.03229 0.03374 0.03581 0.03725 Eigenvalues --- 0.03872 0.03921 0.04100 0.04376 0.04687 Eigenvalues --- 0.06152 0.06368 0.06539 0.07418 0.07517 Eigenvalues --- 0.08177 0.09369 0.09578 0.10278 0.10791 Eigenvalues --- 0.11848 0.12916 0.15154 0.15851 0.20254 Eigenvalues --- 0.21086 0.27338 0.28247 0.29555 0.31177 Eigenvalues --- 0.32669 0.34905 0.38372 0.39010 0.39864 Eigenvalues --- 0.39981 0.40045 0.40417 0.40570 0.40885 Eigenvalues --- 0.42038 0.44090 0.44457 0.47915 0.50617 Eigenvalues --- 0.66624 0.94642 0.95592 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D74 1 0.73370 0.44401 -0.17877 0.13399 -0.12699 R18 D65 D73 R7 D29 1 -0.11893 0.11528 -0.10527 -0.09815 -0.08297 RFO step: Lambda0=2.747047832D-04 Lambda=-5.88443250D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03832640 RMS(Int)= 0.00131512 Iteration 2 RMS(Cart)= 0.00147474 RMS(Int)= 0.00056639 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00056639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.00465 0.00000 0.01155 0.01202 2.62665 R2 2.64326 -0.00340 0.00000 -0.00882 -0.00835 2.63491 R3 2.08112 -0.00005 0.00000 -0.00055 -0.00055 2.08057 R4 2.80796 0.00084 0.00000 0.00827 0.00841 2.81637 R5 2.08194 0.00021 0.00000 0.00024 0.00024 2.08218 R6 4.37443 -0.00423 0.00000 -0.21009 -0.21060 4.16383 R7 2.65445 0.00122 0.00000 -0.01319 -0.01320 2.64124 R8 2.81548 0.00465 0.00000 0.01997 0.02021 2.83569 R9 2.08874 0.00063 0.00000 -0.00509 -0.00509 2.08365 R10 3.77034 -0.00080 0.00000 0.15542 0.15536 3.92570 R11 2.07887 0.00005 0.00000 0.00027 0.00027 2.07914 R12 2.12385 0.00004 0.00000 -0.00102 -0.00102 2.12284 R13 2.12836 -0.00008 0.00000 -0.00076 -0.00076 2.12760 R14 2.87719 -0.00070 0.00000 0.00137 0.00186 2.87906 R15 2.12151 0.00015 0.00000 -0.00126 -0.00126 2.12025 R16 2.12625 0.00016 0.00000 -0.00004 -0.00004 2.12621 R17 2.07574 0.00013 0.00000 -0.00600 -0.00600 2.06974 R18 2.66841 0.00309 0.00000 -0.00259 -0.00321 2.66520 R19 2.83908 -0.00015 0.00000 -0.01430 -0.01421 2.82487 R20 2.05527 0.00066 0.00000 0.00616 0.00616 2.06143 R21 2.78892 -0.00008 0.00000 0.01381 0.01394 2.80286 R22 2.30636 0.00025 0.00000 0.00052 0.00052 2.30689 R23 2.65232 -0.00054 0.00000 0.00035 0.00006 2.65237 R24 2.30764 0.00064 0.00000 -0.00043 -0.00043 2.30721 R25 2.67260 0.00087 0.00000 -0.00313 -0.00341 2.66919 A1 2.07142 0.00018 0.00000 -0.00209 -0.00186 2.06956 A2 2.10684 -0.00003 0.00000 -0.00377 -0.00406 2.10278 A3 2.09662 -0.00022 0.00000 0.00230 0.00197 2.09859 A4 2.12515 -0.00049 0.00000 -0.02356 -0.02672 2.09842 A5 2.09739 0.00025 0.00000 -0.00427 -0.00397 2.09342 A6 1.62231 0.00079 0.00000 0.06472 0.06608 1.68839 A7 2.03162 -0.00005 0.00000 0.01117 0.01153 2.04315 A8 1.57513 0.00078 0.00000 0.04648 0.04710 1.62223 A9 1.74150 -0.00048 0.00000 -0.05012 -0.05052 1.69099 A10 2.07452 -0.00031 0.00000 -0.00060 -0.00189 2.07263 A11 2.06248 0.00019 0.00000 0.02070 0.02076 2.08325 A12 1.71237 0.00055 0.00000 -0.00244 -0.00237 1.71000 A13 2.00306 0.00034 0.00000 0.01156 0.01088 2.01394 A14 1.74346 -0.00075 0.00000 -0.03421 -0.03364 1.70983 A15 1.76090 -0.00024 0.00000 -0.02088 -0.02116 1.73975 A16 2.05449 0.00035 0.00000 -0.00157 -0.00169 2.05280 A17 2.10374 -0.00010 0.00000 0.00319 0.00326 2.10700 A18 2.10681 -0.00020 0.00000 0.00039 0.00041 2.10722 A19 1.91556 -0.00009 0.00000 0.00554 0.00527 1.92083 A20 1.88831 0.00011 0.00000 -0.00447 -0.00427 1.88404 A21 1.98288 -0.00003 0.00000 -0.00400 -0.00393 1.97895 A22 1.84364 0.00017 0.00000 0.00550 0.00552 1.84916 A23 1.91543 0.00005 0.00000 -0.00264 -0.00230 1.91314 A24 1.91266 -0.00020 0.00000 0.00076 0.00035 1.91302 A25 1.98321 -0.00032 0.00000 -0.00771 -0.00746 1.97575 A26 1.92260 -0.00003 0.00000 -0.00182 -0.00165 1.92095 A27 1.87075 0.00044 0.00000 -0.00010 -0.00045 1.87030 A28 1.90328 0.00047 0.00000 0.01278 0.01282 1.91610 A29 1.91697 -0.00046 0.00000 -0.00437 -0.00460 1.91237 A30 1.86314 -0.00010 0.00000 0.00140 0.00145 1.86459 A31 1.62315 0.00018 0.00000 -0.03195 -0.03150 1.59165 A32 1.91167 -0.00019 0.00000 -0.01403 -0.01478 1.89689 A33 1.79028 -0.00015 0.00000 -0.01166 -0.01111 1.77917 A34 2.16774 0.00011 0.00000 0.01386 0.01295 2.18069 A35 2.06486 0.00003 0.00000 0.01662 0.01560 2.08046 A36 1.84767 -0.00004 0.00000 0.00889 0.00892 1.85660 A37 1.83719 0.00004 0.00000 0.02149 0.02066 1.85785 A38 1.45232 0.00084 0.00000 0.05985 0.06059 1.51291 A39 1.70820 0.00073 0.00000 0.00538 0.00569 1.71389 A40 2.22516 0.00032 0.00000 -0.00510 -0.00802 2.21714 A41 1.88451 -0.00053 0.00000 -0.00848 -0.00861 1.87590 A42 2.13445 -0.00027 0.00000 -0.01416 -0.01605 2.11839 A43 2.33933 0.00026 0.00000 0.00614 0.00607 2.34540 A44 1.90732 -0.00003 0.00000 -0.00008 0.00007 1.90739 A45 2.03653 -0.00023 0.00000 -0.00607 -0.00614 2.03039 A46 2.36429 -0.00029 0.00000 -0.00678 -0.00689 2.35739 A47 1.90130 -0.00017 0.00000 -0.00083 -0.00062 1.90068 A48 2.01742 0.00046 0.00000 0.00764 0.00754 2.02496 A49 1.88375 0.00078 0.00000 0.00057 0.00029 1.88404 D1 -0.48433 -0.00161 0.00000 -0.09246 -0.09185 -0.57618 D2 2.92303 -0.00028 0.00000 -0.01935 -0.01959 2.90344 D3 1.12351 -0.00024 0.00000 0.00078 0.00023 1.12374 D4 2.79519 -0.00105 0.00000 -0.06324 -0.06265 2.73255 D5 -0.08063 0.00029 0.00000 0.00987 0.00961 -0.07102 D6 -1.88016 0.00033 0.00000 0.03000 0.02943 -1.85072 D7 -0.07776 0.00066 0.00000 0.04665 0.04671 -0.03106 D8 -3.01732 0.00041 0.00000 0.03557 0.03550 -2.98182 D9 2.92673 0.00011 0.00000 0.01712 0.01709 2.94382 D10 -0.01282 -0.00014 0.00000 0.00603 0.00588 -0.00695 D11 2.60291 0.00104 0.00000 0.08034 0.07989 2.68280 D12 -1.67670 0.00125 0.00000 0.08734 0.08688 -1.58982 D13 0.45126 0.00106 0.00000 0.08244 0.08172 0.53297 D14 -0.79499 -0.00021 0.00000 0.00784 0.00763 -0.78736 D15 1.20859 0.00001 0.00000 0.01484 0.01461 1.22320 D16 -2.94664 -0.00019 0.00000 0.00995 0.00945 -2.93719 D17 0.96882 -0.00036 0.00000 -0.02366 -0.02356 0.94526 D18 2.97240 -0.00014 0.00000 -0.01666 -0.01657 2.95583 D19 -1.18283 -0.00033 0.00000 -0.02155 -0.02174 -1.20457 D20 -0.93926 0.00059 0.00000 0.00350 0.00226 -0.93700 D21 3.12602 0.00004 0.00000 -0.00752 -0.00911 3.11691 D22 1.00051 0.00028 0.00000 0.00177 0.00046 1.00097 D23 1.18698 0.00017 0.00000 -0.01475 -0.01364 1.17334 D24 -1.03092 -0.00037 0.00000 -0.02577 -0.02502 -1.05594 D25 3.12675 -0.00014 0.00000 -0.01649 -0.01544 3.11130 D26 -3.05641 0.00023 0.00000 0.00109 0.00112 -3.05529 D27 1.00887 -0.00032 0.00000 -0.00993 -0.01025 0.99862 D28 -1.11664 -0.00008 0.00000 -0.00065 -0.00068 -1.11732 D29 0.64555 -0.00008 0.00000 0.00296 0.00295 0.64850 D30 -2.69846 0.00019 0.00000 0.01440 0.01451 -2.68395 D31 -3.07363 0.00045 0.00000 0.06466 0.06461 -3.00902 D32 -0.13445 0.00071 0.00000 0.07610 0.07617 -0.05828 D33 -1.20562 0.00056 0.00000 0.04510 0.04457 -1.16105 D34 1.73356 0.00082 0.00000 0.05654 0.05613 1.78969 D35 -0.63151 -0.00011 0.00000 -0.00568 -0.00555 -0.63706 D36 -2.77286 -0.00047 0.00000 -0.01547 -0.01568 -2.78854 D37 1.48962 -0.00058 0.00000 -0.01613 -0.01629 1.47334 D38 3.06877 -0.00059 0.00000 -0.06847 -0.06821 3.00057 D39 0.92742 -0.00094 0.00000 -0.07825 -0.07834 0.84908 D40 -1.09328 -0.00105 0.00000 -0.07892 -0.07895 -1.17223 D41 1.20197 -0.00002 0.00000 -0.02992 -0.02938 1.17259 D42 -0.93939 -0.00037 0.00000 -0.03971 -0.03950 -0.97889 D43 -2.96009 -0.00049 0.00000 -0.04037 -0.04011 -3.00020 D44 -2.95119 -0.00046 0.00000 -0.03517 -0.03541 -2.98660 D45 1.09775 -0.00061 0.00000 -0.03011 -0.03033 1.06742 D46 -0.85885 -0.00041 0.00000 -0.02923 -0.02967 -0.88853 D47 1.21460 -0.00010 0.00000 -0.02449 -0.02408 1.19052 D48 -1.01965 -0.00024 0.00000 -0.01943 -0.01899 -1.03864 D49 -2.97625 -0.00005 0.00000 -0.01855 -0.01834 -2.99458 D50 -0.84165 -0.00016 0.00000 -0.01992 -0.02009 -0.86174 D51 -3.07590 -0.00030 0.00000 -0.01487 -0.01501 -3.09090 D52 1.25069 -0.00011 0.00000 -0.01399 -0.01435 1.23634 D53 0.09490 -0.00058 0.00000 -0.03715 -0.03759 0.05731 D54 2.24685 -0.00049 0.00000 -0.03532 -0.03539 2.21146 D55 -2.00026 -0.00060 0.00000 -0.02873 -0.02885 -2.02911 D56 -2.05683 -0.00048 0.00000 -0.03951 -0.03992 -2.09675 D57 0.09513 -0.00039 0.00000 -0.03768 -0.03772 0.05740 D58 2.13120 -0.00050 0.00000 -0.03110 -0.03119 2.10002 D59 2.20927 -0.00060 0.00000 -0.04507 -0.04546 2.16381 D60 -1.92196 -0.00051 0.00000 -0.04324 -0.04326 -1.96523 D61 0.11411 -0.00062 0.00000 -0.03666 -0.03673 0.07739 D62 -0.09117 0.00060 0.00000 0.02077 0.02040 -0.07077 D63 1.53456 0.00182 0.00000 0.11376 0.11315 1.64772 D64 -1.90206 -0.00004 0.00000 0.00924 0.00899 -1.89307 D65 -1.97529 0.00045 0.00000 0.06722 0.06744 -1.90785 D66 -0.34955 0.00167 0.00000 0.16020 0.16019 -0.18936 D67 2.49701 -0.00018 0.00000 0.05568 0.05603 2.55304 D68 1.82758 0.00033 0.00000 0.00564 0.00556 1.83314 D69 -2.82987 0.00155 0.00000 0.09863 0.09831 -2.73156 D70 0.01669 -0.00031 0.00000 -0.00589 -0.00585 0.01084 D71 -1.16233 -0.00019 0.00000 -0.01555 -0.01592 -1.17825 D72 1.98328 -0.00013 0.00000 -0.01393 -0.01441 1.96887 D73 0.59053 -0.00006 0.00000 -0.05475 -0.05490 0.53563 D74 -2.54706 0.00000 0.00000 -0.05313 -0.05338 -2.60044 D75 3.11718 0.00010 0.00000 0.00146 0.00172 3.11890 D76 -0.02040 0.00016 0.00000 0.00309 0.00324 -0.01716 D77 1.25463 0.00007 0.00000 -0.01761 -0.01713 1.23749 D78 -1.90893 0.00018 0.00000 -0.01632 -0.01566 -1.92459 D79 -3.12754 0.00026 0.00000 0.00557 0.00518 -3.12236 D80 -0.00791 0.00037 0.00000 0.00686 0.00665 -0.00126 D81 -0.26238 -0.00136 0.00000 -0.09057 -0.09032 -0.35270 D82 2.85725 -0.00124 0.00000 -0.08928 -0.08885 2.76840 D83 0.01564 0.00008 0.00000 0.00102 0.00078 0.01642 D84 -3.12273 0.00012 0.00000 0.00230 0.00196 -3.12076 D85 -0.00515 -0.00026 0.00000 -0.00470 -0.00444 -0.00959 D86 3.11936 -0.00018 0.00000 -0.00388 -0.00346 3.11590 Item Value Threshold Converged? Maximum Force 0.004648 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.199470 0.001800 NO RMS Displacement 0.038743 0.001200 NO Predicted change in Energy=-3.100119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385684 0.993890 -0.154234 2 6 0 0.961448 0.730821 -0.373394 3 6 0 0.113785 3.296323 -0.546431 4 6 0 -0.834199 2.309824 -0.260654 5 1 0 -1.048816 0.212948 0.248957 6 1 0 -1.853970 2.582880 0.049224 7 6 0 1.732798 1.538313 -1.360384 8 1 0 2.822124 1.544092 -1.086035 9 1 0 1.667828 1.021004 -2.358268 10 6 0 1.231307 2.970773 -1.493486 11 1 0 2.082505 3.686488 -1.344944 12 1 0 0.842563 3.138669 -2.535904 13 1 0 -0.183391 4.357607 -0.512808 14 1 0 1.386405 -0.242759 -0.080805 15 6 0 1.193859 3.179748 1.224276 16 1 0 1.767158 4.074867 0.960302 17 6 0 1.731703 1.881181 1.340774 18 1 0 2.725413 1.551700 1.034242 19 6 0 0.113800 3.282387 2.252638 20 6 0 0.984614 1.184309 2.416013 21 8 0 1.041622 0.079073 2.931624 22 8 0 -0.651432 4.167119 2.601783 23 8 0 0.008995 2.062128 2.938209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389964 0.000000 3 C 2.388406 2.707447 0.000000 4 C 1.394336 2.393806 1.397685 0.000000 5 H 1.100990 2.167182 3.389909 2.168560 0.000000 6 H 2.173051 3.396366 2.176204 1.100235 2.510925 7 C 2.497831 1.490360 2.524742 2.897259 3.476198 8 H 3.385410 2.152064 3.270564 3.825742 4.305616 9 H 3.012542 2.126712 3.297708 3.510154 3.851070 10 C 2.883803 2.518891 1.500583 2.494603 3.980034 11 H 3.841852 3.307060 2.160025 3.402654 4.940767 12 H 3.432349 3.238566 2.124612 2.945383 4.460114 13 H 3.388818 3.805741 1.102619 2.163458 4.302028 14 H 2.162173 1.101842 3.789653 3.388083 2.499343 15 C 3.028733 2.933225 2.077390 2.659851 3.844833 16 H 3.920375 3.689249 2.368548 3.372414 4.832199 17 C 2.739646 2.203405 2.860389 3.054859 3.421455 18 H 3.376766 2.401428 3.516083 3.862946 4.080899 19 C 3.358532 3.758329 2.799103 2.856785 3.845500 20 C 2.918928 2.826124 3.740991 3.426282 3.126421 21 O 3.520882 3.369621 4.827882 4.322684 3.403609 22 O 4.211370 4.822987 3.354862 3.417090 4.618352 23 O 3.295468 3.694085 3.698234 3.317387 3.430817 6 7 8 9 10 6 H 0.000000 7 C 3.992871 0.000000 8 H 4.922779 1.123357 0.000000 9 H 4.542966 1.125878 1.795716 0.000000 10 C 3.471217 1.523532 2.175347 2.177153 0.000000 11 H 4.319432 2.176508 2.281213 2.881594 1.121986 12 H 3.776649 2.176121 2.926339 2.279719 1.125142 13 H 2.501274 3.512632 4.156630 4.238591 2.210522 14 H 4.301299 2.220254 2.502921 2.619759 3.513760 15 C 3.320581 3.108896 3.265602 4.209447 2.726042 16 H 4.021027 3.438150 3.421297 4.510971 2.743582 17 C 3.875246 2.722833 2.681800 3.798276 3.077440 18 H 4.796284 2.592238 2.122495 3.592945 3.261217 19 C 3.035863 4.326301 4.637179 5.365567 3.921654 20 C 3.951613 3.866041 3.971174 4.825682 4.305403 21 O 4.791840 4.585677 4.632283 5.409466 5.289566 22 O 3.235965 5.319205 5.704899 6.314992 4.663387 23 O 3.476788 4.660878 4.937266 5.646976 4.686108 11 12 13 14 15 11 H 0.000000 12 H 1.804424 0.000000 13 H 2.505421 2.575132 0.000000 14 H 4.185879 4.213945 4.879985 0.000000 15 C 2.765388 3.776777 2.510304 3.667951 0.000000 16 H 2.358907 3.735612 2.460617 4.457665 1.095259 17 C 3.255039 4.171388 3.638136 2.579000 1.410363 18 H 3.260549 4.336996 4.327542 2.501271 2.243282 19 C 4.120885 4.845811 2.981964 4.414876 1.494854 20 C 4.648770 5.325521 4.473482 2.903800 2.333623 21 O 5.690862 6.268541 5.627666 3.049127 3.542937 22 O 4.825150 5.448446 3.155317 5.549422 2.505499 23 O 5.028260 5.640895 4.149188 4.040323 2.364433 16 17 18 19 20 16 H 0.000000 17 C 2.226718 0.000000 18 H 2.700017 1.090862 0.000000 19 C 2.243156 2.326474 3.361590 0.000000 20 C 3.329684 1.483210 2.252698 2.277485 0.000000 21 O 4.514297 2.500921 2.933230 3.403395 1.220922 22 O 2.924474 3.534825 4.549801 1.220751 3.407097 23 O 3.324812 2.356324 3.356271 1.403576 1.412476 21 22 23 21 O 0.000000 22 O 4.437043 0.000000 23 O 2.235815 2.231666 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 -0.841326 -0.607943 1.474259 2 6 0 -1.298245 -1.338814 0.383823 3 6 0 -1.280150 1.362137 0.197269 4 6 0 -0.847014 0.784060 1.393824 5 1 0 -0.339641 -1.112777 2.314279 6 1 0 -0.358291 1.393833 2.168319 7 6 0 -2.393188 -0.802532 -0.473309 8 1 0 -2.314870 -1.228604 -1.509774 9 1 0 -3.371820 -1.174411 -0.059079 10 6 0 -2.414032 0.719118 -0.546094 11 1 0 -2.406777 1.048151 -1.618725 12 1 0 -3.369030 1.105049 -0.093347 13 1 0 -1.178533 2.450798 0.054934 14 1 0 -1.099945 -2.421071 0.325053 15 6 0 0.270733 0.704639 -1.018466 16 1 0 -0.076366 1.337272 -1.842414 17 6 0 0.270877 -0.705695 -1.027563 18 1 0 -0.210825 -1.358048 -1.757206 19 6 0 1.474643 1.121167 -0.236357 20 6 0 1.450096 -1.156152 -0.248819 21 8 0 1.930683 -2.239964 0.042796 22 8 0 1.966533 2.196876 0.065515 23 8 0 2.149251 -0.021926 0.220008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602868 0.8609996 0.6527848 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9988159874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507679150242E-01 A.U. after 15 cycles Convg = 0.7230D-08 -V/T = 0.9989 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 -0.007112923 0.000908035 0.000577856 2 6 0.007729849 0.003487114 0.004300323 3 6 0.006802888 0.002746558 -0.003717421 4 6 -0.001058732 -0.005277190 0.002735423 5 1 -0.000328742 -0.000197782 -0.000359591 6 1 -0.000327890 -0.000203335 -0.000508320 7 6 0.000404027 -0.000145870 -0.000833027 8 1 -0.000009318 -0.000406055 -0.000329569 9 1 -0.001007750 0.000413693 0.000029873 10 6 -0.002937027 0.000114618 0.004332926 11 1 -0.000467582 0.000047512 0.000320099 12 1 0.000468268 -0.000421368 -0.000056484 13 1 0.000467081 0.000724437 0.001252295 14 1 0.000225298 -0.000566643 -0.001657592 15 6 -0.001387284 0.005367651 -0.002303703 16 1 0.000216897 0.000168454 -0.001076986 17 6 -0.003468914 -0.009384843 -0.007377859 18 1 0.001698541 0.001404139 0.003150459 19 6 -0.000889844 0.002207368 -0.000460784 20 6 0.001076167 0.000841741 0.001882672 21 8 -0.000445431 0.000099320 -0.000531508 22 8 -0.000037469 0.000357677 0.000010605 23 8 0.000389889 -0.002285230 0.000620313 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384843 RMS 0.002710981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005605206 RMS 0.001015373 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07407 0.00069 0.00380 0.00491 0.00778 Eigenvalues --- 0.00871 0.01069 0.01511 0.01779 0.01959 Eigenvalues --- 0.02088 0.02242 0.02617 0.02699 0.02969 Eigenvalues --- 0.03118 0.03238 0.03391 0.03627 0.03725 Eigenvalues --- 0.03874 0.03914 0.04168 0.04433 0.04696 Eigenvalues --- 0.06205 0.06374 0.06548 0.07412 0.07509 Eigenvalues --- 0.08193 0.09447 0.09608 0.10218 0.10795 Eigenvalues --- 0.11853 0.12956 0.15156 0.15843 0.20266 Eigenvalues --- 0.21135 0.27501 0.28349 0.29621 0.31188 Eigenvalues --- 0.32712 0.34938 0.38389 0.39016 0.39864 Eigenvalues --- 0.39984 0.40046 0.40421 0.40572 0.40888 Eigenvalues --- 0.42045 0.44114 0.44450 0.47933 0.50659 Eigenvalues --- 0.66797 0.94646 0.95592 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.69959 0.49184 -0.17968 0.12389 -0.11686 D74 D65 R7 D73 D13 1 -0.11533 0.10334 -0.09510 -0.09377 -0.08754 RFO step: Lambda0=6.046379380D-04 Lambda=-2.31186310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04659698 RMS(Int)= 0.00122995 Iteration 2 RMS(Cart)= 0.00146437 RMS(Int)= 0.00053449 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00053449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62665 0.00561 0.00000 0.00765 0.00771 2.63437 R2 2.63491 -0.00201 0.00000 -0.00380 -0.00385 2.63106 R3 2.08057 0.00021 0.00000 -0.00010 -0.00010 2.08047 R4 2.81637 -0.00049 0.00000 0.00431 0.00448 2.82085 R5 2.08218 0.00015 0.00000 0.00267 0.00267 2.08485 R6 4.16383 -0.00337 0.00000 -0.10749 -0.10745 4.05638 R7 2.64124 0.00516 0.00000 0.01391 0.01380 2.65504 R8 2.83569 -0.00423 0.00000 -0.04255 -0.04233 2.79336 R9 2.08365 0.00061 0.00000 -0.00179 -0.00179 2.08186 R10 3.92570 -0.00386 0.00000 0.16392 0.16361 4.08931 R11 2.07914 0.00011 0.00000 0.00032 0.00032 2.07947 R12 2.12284 -0.00009 0.00000 -0.00081 -0.00081 2.12203 R13 2.12760 -0.00016 0.00000 -0.00027 -0.00027 2.12733 R14 2.87906 -0.00009 0.00000 0.00140 0.00190 2.88096 R15 2.12025 -0.00028 0.00000 0.00154 0.00154 2.12179 R16 2.12621 -0.00017 0.00000 0.00205 0.00205 2.12826 R17 2.06974 0.00051 0.00000 -0.00535 -0.00535 2.06439 R18 2.66520 0.00444 0.00000 0.00255 0.00246 2.66766 R19 2.82487 0.00057 0.00000 -0.01041 -0.01037 2.81449 R20 2.06143 0.00024 0.00000 0.00624 0.00624 2.06767 R21 2.80286 -0.00004 0.00000 0.01005 0.01021 2.81307 R22 2.30689 0.00029 0.00000 -0.00063 -0.00063 2.30626 R23 2.65237 0.00266 0.00000 0.01673 0.01641 2.66879 R24 2.30721 -0.00034 0.00000 -0.00065 -0.00065 2.30656 R25 2.66919 0.00022 0.00000 -0.00991 -0.01016 2.65903 A1 2.06956 -0.00120 0.00000 -0.01408 -0.01356 2.05600 A2 2.10278 0.00069 0.00000 0.00609 0.00584 2.10861 A3 2.09859 0.00054 0.00000 0.00726 0.00697 2.10557 A4 2.09842 -0.00012 0.00000 -0.00435 -0.00559 2.09283 A5 2.09342 -0.00015 0.00000 -0.00110 -0.00196 2.09146 A6 1.68839 0.00063 0.00000 0.02185 0.02187 1.71027 A7 2.04315 0.00001 0.00000 -0.01660 -0.01708 2.02607 A8 1.62223 -0.00051 0.00000 0.04186 0.04166 1.66389 A9 1.69099 0.00064 0.00000 0.00291 0.00345 1.69444 A10 2.07263 -0.00018 0.00000 0.01254 0.01155 2.08418 A11 2.08325 0.00011 0.00000 0.01119 0.00991 2.09316 A12 1.71000 0.00023 0.00000 -0.01036 -0.01008 1.69991 A13 2.01394 0.00037 0.00000 0.01723 0.01569 2.02963 A14 1.70983 -0.00040 0.00000 -0.03920 -0.03957 1.67026 A15 1.73975 -0.00047 0.00000 -0.03323 -0.03253 1.70722 A16 2.05280 0.00043 0.00000 0.00531 0.00562 2.05842 A17 2.10700 -0.00039 0.00000 -0.00082 -0.00105 2.10595 A18 2.10722 0.00007 0.00000 -0.00208 -0.00227 2.10495 A19 1.92083 -0.00011 0.00000 -0.00319 -0.00323 1.91760 A20 1.88404 0.00019 0.00000 -0.00008 -0.00014 1.88390 A21 1.97895 -0.00022 0.00000 -0.00308 -0.00302 1.97593 A22 1.84916 0.00013 0.00000 0.00920 0.00924 1.85840 A23 1.91314 0.00032 0.00000 0.00839 0.00828 1.92141 A24 1.91302 -0.00028 0.00000 -0.01064 -0.01058 1.90244 A25 1.97575 0.00148 0.00000 0.00378 0.00390 1.97965 A26 1.92095 -0.00067 0.00000 0.00063 0.00062 1.92156 A27 1.87030 -0.00016 0.00000 0.00883 0.00878 1.87908 A28 1.91610 -0.00013 0.00000 0.00236 0.00213 1.91823 A29 1.91237 -0.00086 0.00000 -0.01130 -0.01117 1.90120 A30 1.86459 0.00028 0.00000 -0.00484 -0.00485 1.85975 A31 1.59165 -0.00015 0.00000 -0.04991 -0.04890 1.54274 A32 1.89689 -0.00013 0.00000 -0.01632 -0.01760 1.87929 A33 1.77917 0.00013 0.00000 -0.01125 -0.01056 1.76861 A34 2.18069 0.00007 0.00000 0.02238 0.02049 2.20117 A35 2.08046 0.00030 0.00000 0.01859 0.01683 2.09729 A36 1.85660 -0.00024 0.00000 0.00776 0.00785 1.86445 A37 1.85785 -0.00012 0.00000 0.01288 0.01183 1.86967 A38 1.51291 0.00096 0.00000 0.03805 0.03921 1.55212 A39 1.71389 0.00058 0.00000 0.04185 0.04214 1.75603 A40 2.21714 -0.00068 0.00000 -0.02384 -0.02563 2.19151 A41 1.87590 -0.00001 0.00000 -0.00656 -0.00690 1.86900 A42 2.11839 0.00011 0.00000 -0.00712 -0.00998 2.10841 A43 2.34540 0.00015 0.00000 0.00573 0.00565 2.35105 A44 1.90739 -0.00076 0.00000 -0.00433 -0.00421 1.90318 A45 2.03039 0.00061 0.00000 -0.00143 -0.00149 2.02889 A46 2.35739 0.00004 0.00000 -0.00595 -0.00611 2.35128 A47 1.90068 0.00002 0.00000 0.00275 0.00306 1.90374 A48 2.02496 -0.00006 0.00000 0.00327 0.00312 2.02808 A49 1.88404 0.00100 0.00000 0.00028 0.00008 1.88413 D1 -0.57618 0.00001 0.00000 -0.02704 -0.02712 -0.60330 D2 2.90344 0.00088 0.00000 0.05100 0.05102 2.95447 D3 1.12374 -0.00023 0.00000 0.03442 0.03396 1.15769 D4 2.73255 -0.00024 0.00000 -0.02279 -0.02275 2.70979 D5 -0.07102 0.00063 0.00000 0.05525 0.05539 -0.01563 D6 -1.85072 -0.00048 0.00000 0.03867 0.03832 -1.81240 D7 -0.03106 0.00038 0.00000 0.02385 0.02385 -0.00721 D8 -2.98182 -0.00023 0.00000 0.00997 0.01008 -2.97173 D9 2.94382 0.00064 0.00000 0.01950 0.01938 2.96320 D10 -0.00695 0.00003 0.00000 0.00562 0.00562 -0.00133 D11 2.68280 0.00063 0.00000 0.04521 0.04503 2.72783 D12 -1.58982 0.00083 0.00000 0.05442 0.05423 -1.53559 D13 0.53297 0.00046 0.00000 0.03889 0.03884 0.57182 D14 -0.78736 -0.00024 0.00000 -0.02780 -0.02753 -0.81490 D15 1.22320 -0.00004 0.00000 -0.01859 -0.01834 1.20487 D16 -2.93719 -0.00040 0.00000 -0.03412 -0.03372 -2.97092 D17 0.94526 0.00022 0.00000 -0.00474 -0.00470 0.94056 D18 2.95583 0.00042 0.00000 0.00447 0.00450 2.96033 D19 -1.20457 0.00005 0.00000 -0.01106 -0.01089 -1.21545 D20 -0.93700 -0.00068 0.00000 -0.07072 -0.07165 -1.00865 D21 3.11691 -0.00026 0.00000 -0.06008 -0.06036 3.05655 D22 1.00097 -0.00051 0.00000 -0.05877 -0.05925 0.94172 D23 1.17334 -0.00080 0.00000 -0.06522 -0.06571 1.10763 D24 -1.05594 -0.00038 0.00000 -0.05458 -0.05442 -1.11036 D25 3.11130 -0.00063 0.00000 -0.05327 -0.05330 3.05800 D26 -3.05529 -0.00080 0.00000 -0.07486 -0.07528 -3.13056 D27 0.99862 -0.00037 0.00000 -0.06422 -0.06399 0.93463 D28 -1.11732 -0.00063 0.00000 -0.06292 -0.06288 -1.18020 D29 0.64850 -0.00063 0.00000 -0.02114 -0.02128 0.62722 D30 -2.68395 -0.00007 0.00000 -0.00712 -0.00739 -2.69134 D31 -3.00902 0.00011 0.00000 0.07012 0.07020 -2.93882 D32 -0.05828 0.00067 0.00000 0.08414 0.08409 0.02581 D33 -1.16105 -0.00026 0.00000 0.02760 0.02818 -1.13286 D34 1.78969 0.00030 0.00000 0.04162 0.04208 1.83177 D35 -0.63706 0.00042 0.00000 0.03055 0.03060 -0.60646 D36 -2.78854 0.00004 0.00000 0.02429 0.02453 -2.76401 D37 1.47334 0.00015 0.00000 0.02480 0.02506 1.49840 D38 3.00057 -0.00023 0.00000 -0.05550 -0.05602 2.94455 D39 0.84908 -0.00061 0.00000 -0.06177 -0.06209 0.78700 D40 -1.17223 -0.00050 0.00000 -0.06126 -0.06155 -1.23378 D41 1.17259 0.00041 0.00000 -0.00160 -0.00198 1.17061 D42 -0.97889 0.00002 0.00000 -0.00787 -0.00804 -0.98694 D43 -3.00020 0.00013 0.00000 -0.00736 -0.00751 -3.00772 D44 -2.98660 -0.00016 0.00000 -0.07008 -0.06980 -3.05640 D45 1.06742 -0.00013 0.00000 -0.06772 -0.06744 0.99998 D46 -0.88853 0.00013 0.00000 -0.06536 -0.06529 -0.95382 D47 1.19052 0.00007 0.00000 -0.07093 -0.07050 1.12003 D48 -1.03864 0.00010 0.00000 -0.06857 -0.06814 -1.10678 D49 -2.99458 0.00036 0.00000 -0.06621 -0.06599 -3.06057 D50 -0.86174 -0.00009 0.00000 -0.07029 -0.07038 -0.93212 D51 -3.09090 -0.00007 0.00000 -0.06794 -0.06802 3.12426 D52 1.23634 0.00019 0.00000 -0.06557 -0.06587 1.17047 D53 0.05731 -0.00020 0.00000 -0.03516 -0.03521 0.02210 D54 2.21146 -0.00011 0.00000 -0.02986 -0.02999 2.18147 D55 -2.02911 -0.00036 0.00000 -0.04097 -0.04110 -2.07021 D56 -2.09675 -0.00013 0.00000 -0.03512 -0.03507 -2.13182 D57 0.05740 -0.00005 0.00000 -0.02983 -0.02985 0.02755 D58 2.10002 -0.00029 0.00000 -0.04094 -0.04096 2.05906 D59 2.16381 -0.00031 0.00000 -0.04493 -0.04483 2.11897 D60 -1.96523 -0.00022 0.00000 -0.03963 -0.03962 -2.00484 D61 0.07739 -0.00047 0.00000 -0.05074 -0.05072 0.02666 D62 -0.07077 0.00011 0.00000 0.06975 0.06942 -0.00135 D63 1.64772 0.00099 0.00000 0.12051 0.11929 1.76700 D64 -1.89307 -0.00049 0.00000 0.02036 0.02009 -1.87298 D65 -1.90785 0.00037 0.00000 0.13758 0.13834 -1.76951 D66 -0.18936 0.00126 0.00000 0.18833 0.18821 -0.00116 D67 2.55304 -0.00023 0.00000 0.08818 0.08901 2.64205 D68 1.83314 0.00009 0.00000 0.05352 0.05346 1.88659 D69 -2.73156 0.00097 0.00000 0.10427 0.10332 -2.62824 D70 0.01084 -0.00051 0.00000 0.00412 0.00412 0.01496 D71 -1.17825 -0.00006 0.00000 -0.03307 -0.03380 -1.21205 D72 1.96887 0.00016 0.00000 -0.02532 -0.02627 1.94260 D73 0.53563 -0.00006 0.00000 -0.09333 -0.09337 0.44226 D74 -2.60044 0.00015 0.00000 -0.08558 -0.08584 -2.68628 D75 3.11890 0.00012 0.00000 -0.01320 -0.01282 3.10609 D76 -0.01716 0.00033 0.00000 -0.00546 -0.00529 -0.02245 D77 1.23749 0.00012 0.00000 -0.03480 -0.03414 1.20336 D78 -1.92459 0.00046 0.00000 -0.02986 -0.02911 -1.95370 D79 -3.12236 0.00021 0.00000 -0.00636 -0.00658 -3.12895 D80 -0.00126 0.00055 0.00000 -0.00142 -0.00155 -0.00282 D81 -0.35270 -0.00139 0.00000 -0.10429 -0.10445 -0.45715 D82 2.76840 -0.00105 0.00000 -0.09935 -0.09943 2.66898 D83 0.01642 0.00003 0.00000 0.00454 0.00427 0.02069 D84 -3.12076 0.00020 0.00000 0.01069 0.01020 -3.11056 D85 -0.00959 -0.00034 0.00000 -0.00198 -0.00172 -0.01131 D86 3.11590 -0.00008 0.00000 0.00178 0.00214 3.11804 Item Value Threshold Converged? Maximum Force 0.005605 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.215154 0.001800 NO RMS Displacement 0.046678 0.001200 NO Predicted change in Energy=-1.220620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371958 0.967645 -0.163898 2 6 0 0.991696 0.753815 -0.359059 3 6 0 0.075604 3.284293 -0.586192 4 6 0 -0.848821 2.270147 -0.284642 5 1 0 -1.017085 0.168437 0.232507 6 1 0 -1.878131 2.520764 0.013026 7 6 0 1.737058 1.570112 -1.362225 8 1 0 2.829099 1.591304 -1.101526 9 1 0 1.656663 1.052835 -2.358842 10 6 0 1.203030 2.991745 -1.496331 11 1 0 2.033445 3.729217 -1.331323 12 1 0 0.840138 3.147764 -2.551012 13 1 0 -0.221563 4.341762 -0.501745 14 1 0 1.436701 -0.222082 -0.100671 15 6 0 1.233278 3.157363 1.237664 16 1 0 1.807383 4.022123 0.897082 17 6 0 1.710831 1.833767 1.350969 18 1 0 2.724573 1.500142 1.109698 19 6 0 0.172400 3.322737 2.269846 20 6 0 0.930927 1.178853 2.436700 21 8 0 0.935004 0.070922 2.948834 22 8 0 -0.537577 4.247457 2.630748 23 8 0 0.007743 2.102261 2.961084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394046 0.000000 3 C 2.396978 2.700765 0.000000 4 C 1.392297 2.385855 1.404986 0.000000 5 H 1.100935 2.174355 3.401881 2.170931 0.000000 6 H 2.170723 3.390644 2.181540 1.100406 2.514561 7 C 2.499381 1.492731 2.510194 2.887561 3.477522 8 H 3.393355 2.151439 3.273151 3.828214 4.312461 9 H 2.990040 2.128550 3.259055 3.472982 3.827032 10 C 2.890146 2.519202 1.478184 2.489776 3.986082 11 H 3.843843 3.299023 2.141570 3.395863 4.942717 12 H 3.452595 3.249403 2.112740 2.959599 4.480361 13 H 3.394322 3.790213 1.101671 2.175356 4.311452 14 H 2.165801 1.103254 3.792490 3.386541 2.506905 15 C 3.055491 2.895673 2.163971 2.727582 3.874036 16 H 3.899364 3.595145 2.396571 3.394306 4.823917 17 C 2.717168 2.146543 2.920717 3.068790 3.386120 18 H 3.390296 2.391048 3.616114 3.912319 4.067297 19 C 3.430145 3.765866 2.857936 2.945547 3.938938 20 C 2.916372 2.828536 3.781842 3.429887 3.110331 21 O 3.493045 3.378123 4.853940 4.298138 3.346430 22 O 4.312150 4.845942 3.413557 3.536400 4.756037 23 O 3.346198 3.716156 3.739648 3.361045 3.497868 6 7 8 9 10 6 H 0.000000 7 C 3.983045 0.000000 8 H 4.925864 1.122928 0.000000 9 H 4.502815 1.125736 1.801499 0.000000 10 C 3.463168 1.524536 2.182018 2.170041 0.000000 11 H 4.309067 2.179572 2.292715 2.891501 1.122801 12 H 3.788985 2.169485 2.911965 2.256628 1.126226 13 H 2.515002 3.501238 4.151059 4.218244 2.200276 14 H 4.303980 2.212169 2.495767 2.602524 3.511574 15 C 3.403801 3.087488 3.235891 4.188454 2.739173 16 H 4.076597 3.334933 3.308658 4.409130 2.674948 17 C 3.891363 2.726101 2.706297 3.791502 3.115428 18 H 4.840377 2.662797 2.215569 3.656677 3.366208 19 C 3.152947 4.325713 4.628396 5.364722 3.918652 20 C 3.945342 3.903173 4.036361 4.851782 4.339279 21 O 4.747044 4.634231 4.722772 5.445766 5.325649 22 O 3.410428 5.318456 5.685026 6.317935 4.651806 23 O 3.524587 4.686653 4.972517 5.667613 4.699834 11 12 13 14 15 11 H 0.000000 12 H 1.802695 0.000000 13 H 2.479612 2.598526 0.000000 14 H 4.181312 4.209028 4.872306 0.000000 15 C 2.750814 3.809031 2.558302 3.640490 0.000000 16 H 2.258913 3.686383 2.485057 4.375636 1.092430 17 C 3.300228 4.208343 3.668342 2.531585 1.411666 18 H 3.377131 4.434699 4.399008 2.467725 2.233096 19 C 4.073957 4.870026 2.979149 4.447870 1.489366 20 C 4.681655 5.363033 4.468409 2.942223 2.333153 21 O 5.736676 6.302719 5.611080 3.104357 3.541637 22 O 4.751498 5.473395 3.149804 5.597785 2.502982 23 O 5.017491 5.671786 4.130269 4.101077 2.363335 16 17 18 19 20 16 H 0.000000 17 C 2.237015 0.000000 18 H 2.691994 1.094162 0.000000 19 C 2.246506 2.329836 3.343858 0.000000 20 C 3.350042 1.488614 2.254180 2.280229 0.000000 21 O 4.536819 2.502540 2.937287 3.408357 1.220578 22 O 2.924929 3.538230 4.528019 1.220420 3.407417 23 O 3.344350 2.359040 3.342356 1.412262 1.407100 21 22 23 21 O 0.000000 22 O 4.439946 0.000000 23 O 2.233003 2.237937 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 -0.871249 -0.711449 1.436864 2 6 0 -1.292795 -1.354182 0.273869 3 6 0 -1.325108 1.346312 0.294438 4 6 0 -0.890778 0.680618 1.452970 5 1 0 -0.386218 -1.275213 2.248635 6 1 0 -0.422913 1.238911 2.277776 7 6 0 -2.392463 -0.764669 -0.545553 8 1 0 -2.315819 -1.128205 -1.605239 9 1 0 -3.370078 -1.153035 -0.144651 10 6 0 -2.413821 0.759412 -0.515054 11 1 0 -2.376903 1.163290 -1.562051 12 1 0 -3.391284 1.102358 -0.073082 13 1 0 -1.175922 2.433441 0.196596 14 1 0 -1.127099 -2.438444 0.155178 15 6 0 0.279724 0.710394 -1.010512 16 1 0 -0.137468 1.355526 -1.787143 17 6 0 0.291472 -0.701197 -1.018941 18 1 0 -0.119518 -1.336316 -1.809449 19 6 0 1.475755 1.146850 -0.237707 20 6 0 1.480824 -1.133371 -0.234950 21 8 0 1.967631 -2.212448 0.062410 22 8 0 1.963778 2.227483 0.051243 23 8 0 2.165323 0.005637 0.227708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578248 0.8492462 0.6466012 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9977687229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511710755731E-01 A.U. after 15 cycles Convg = 0.6034D-08 -V/T = 0.9989 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 -0.002536926 0.001043509 0.000433443 2 6 0.006498059 -0.001407301 0.001331722 3 6 -0.010799007 -0.004101571 0.009611118 4 6 0.003797389 0.007097747 0.000579630 5 1 0.000082127 0.000094483 -0.000417910 6 1 0.000237321 0.000141954 -0.000252586 7 6 -0.000340752 -0.000132014 0.000870276 8 1 -0.000350198 0.000189247 -0.000322297 9 1 -0.000207959 -0.000294988 0.000426102 10 6 0.007797489 -0.002355916 -0.004172608 11 1 0.000363808 -0.000081519 -0.000346184 12 1 0.000147366 0.000252429 -0.000342283 13 1 -0.000893377 0.000264304 0.000463052 14 1 -0.000308920 -0.000032795 -0.000541247 15 6 -0.003138844 0.000857762 -0.002266111 16 1 0.000742349 0.000142329 0.000090306 17 6 -0.000886897 -0.002098302 -0.005423801 18 1 -0.000330931 -0.000028768 0.001118020 19 6 -0.000389279 -0.001711780 -0.000169384 20 6 0.001008603 0.000418093 0.000358900 21 8 -0.000064712 -0.000634953 -0.000122601 22 8 -0.000109293 -0.000623604 0.000016228 23 8 -0.000317414 0.003001655 -0.000921786 ------------------------------------------------------------------- Cartesian Forces: Max 0.010799007 RMS 0.002690878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009389273 RMS 0.001199670 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07168 0.00019 0.00339 0.00508 0.00773 Eigenvalues --- 0.00865 0.01071 0.01527 0.01793 0.01958 Eigenvalues --- 0.02091 0.02267 0.02604 0.02697 0.02955 Eigenvalues --- 0.03105 0.03228 0.03399 0.03625 0.03717 Eigenvalues --- 0.03859 0.03906 0.04203 0.04462 0.04696 Eigenvalues --- 0.06186 0.06347 0.06549 0.07431 0.07482 Eigenvalues --- 0.08177 0.09438 0.09653 0.10201 0.10784 Eigenvalues --- 0.11841 0.12922 0.15159 0.15778 0.20242 Eigenvalues --- 0.21162 0.27577 0.28465 0.29754 0.31184 Eigenvalues --- 0.32787 0.34965 0.38390 0.39020 0.39863 Eigenvalues --- 0.39984 0.40046 0.40422 0.40572 0.40888 Eigenvalues --- 0.42066 0.44111 0.44449 0.47914 0.50621 Eigenvalues --- 0.66796 0.94648 0.95591 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.67267 -0.51943 0.18061 0.11604 -0.11033 R7 D81 D74 D13 D63 1 0.10213 -0.09980 0.09876 0.09738 0.09673 RFO step: Lambda0=3.716858627D-04 Lambda=-1.24257122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04594812 RMS(Int)= 0.00092234 Iteration 2 RMS(Cart)= 0.00134395 RMS(Int)= 0.00036684 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00036684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 0.00356 0.00000 -0.00944 -0.00954 2.62482 R2 2.63106 0.00172 0.00000 0.00879 0.00847 2.63953 R3 2.08047 -0.00027 0.00000 0.00018 0.00018 2.08065 R4 2.82085 -0.00110 0.00000 0.00258 0.00276 2.82362 R5 2.08485 -0.00022 0.00000 0.00006 0.00006 2.08491 R6 4.05638 -0.00337 0.00000 -0.04904 -0.04892 4.00746 R7 2.65504 -0.00717 0.00000 -0.04250 -0.04270 2.61234 R8 2.79336 0.00939 0.00000 0.04833 0.04854 2.84190 R9 2.08186 0.00053 0.00000 0.00006 0.00006 2.08192 R10 4.08931 -0.00453 0.00000 0.08522 0.08501 4.17432 R11 2.07947 -0.00026 0.00000 0.00120 0.00120 2.08067 R12 2.12203 -0.00041 0.00000 0.00018 0.00018 2.12221 R13 2.12733 -0.00023 0.00000 0.00020 0.00020 2.12753 R14 2.88096 -0.00029 0.00000 -0.00399 -0.00351 2.87745 R15 2.12179 0.00016 0.00000 -0.00042 -0.00042 2.12136 R16 2.12826 0.00031 0.00000 -0.00113 -0.00113 2.12713 R17 2.06439 0.00047 0.00000 -0.00138 -0.00138 2.06301 R18 2.66766 0.00099 0.00000 -0.01218 -0.01224 2.65542 R19 2.81449 -0.00068 0.00000 -0.00746 -0.00744 2.80706 R20 2.06767 -0.00054 0.00000 -0.00032 -0.00032 2.06734 R21 2.81307 -0.00019 0.00000 0.00813 0.00816 2.82123 R22 2.30626 -0.00040 0.00000 0.00017 0.00017 2.30643 R23 2.66879 -0.00243 0.00000 -0.00855 -0.00863 2.66016 R24 2.30656 0.00052 0.00000 -0.00034 -0.00034 2.30621 R25 2.65903 0.00097 0.00000 0.00545 0.00537 2.66441 A1 2.05600 0.00050 0.00000 0.01274 0.01277 2.06877 A2 2.10861 -0.00021 0.00000 -0.00361 -0.00365 2.10496 A3 2.10557 -0.00031 0.00000 -0.01060 -0.01064 2.09492 A4 2.09283 -0.00030 0.00000 -0.00256 -0.00268 2.09015 A5 2.09146 0.00066 0.00000 -0.00301 -0.00307 2.08839 A6 1.71027 -0.00174 0.00000 -0.02263 -0.02228 1.68799 A7 2.02607 -0.00027 0.00000 -0.00129 -0.00127 2.02480 A8 1.66389 0.00076 0.00000 0.00279 0.00190 1.66579 A9 1.69444 0.00080 0.00000 0.03805 0.03843 1.73286 A10 2.08418 0.00023 0.00000 0.00981 0.00942 2.09360 A11 2.09316 -0.00073 0.00000 0.00947 0.00908 2.10224 A12 1.69991 0.00041 0.00000 0.00024 0.00010 1.70002 A13 2.02963 0.00065 0.00000 -0.00312 -0.00318 2.02645 A14 1.67026 -0.00097 0.00000 -0.04837 -0.04874 1.62152 A15 1.70722 0.00019 0.00000 0.00804 0.00836 1.71558 A16 2.05842 0.00035 0.00000 0.00799 0.00792 2.06634 A17 2.10595 0.00013 0.00000 -0.01072 -0.01077 2.09518 A18 2.10495 -0.00042 0.00000 0.00328 0.00334 2.10829 A19 1.91760 -0.00001 0.00000 0.00172 0.00194 1.91954 A20 1.88390 -0.00027 0.00000 -0.00920 -0.00924 1.87467 A21 1.97593 0.00026 0.00000 0.01159 0.01126 1.98719 A22 1.85840 0.00006 0.00000 -0.00011 -0.00015 1.85825 A23 1.92141 -0.00006 0.00000 -0.01150 -0.01159 1.90983 A24 1.90244 0.00001 0.00000 0.00695 0.00727 1.90971 A25 1.97965 -0.00064 0.00000 -0.00509 -0.00539 1.97427 A26 1.92156 0.00080 0.00000 -0.00184 -0.00181 1.91975 A27 1.87908 -0.00006 0.00000 -0.00355 -0.00337 1.87571 A28 1.91823 -0.00015 0.00000 0.00450 0.00454 1.92276 A29 1.90120 0.00032 0.00000 0.00915 0.00926 1.91047 A30 1.85975 -0.00025 0.00000 -0.00309 -0.00318 1.85657 A31 1.54274 0.00065 0.00000 0.00317 0.00395 1.54669 A32 1.87929 0.00053 0.00000 -0.02521 -0.02643 1.85286 A33 1.76861 -0.00152 0.00000 -0.02909 -0.02871 1.73990 A34 2.20117 -0.00052 0.00000 0.00074 -0.00013 2.20104 A35 2.09729 0.00013 0.00000 0.01393 0.01346 2.11075 A36 1.86445 0.00047 0.00000 0.01074 0.01078 1.87523 A37 1.86967 0.00033 0.00000 0.03385 0.03250 1.90218 A38 1.55212 -0.00025 0.00000 -0.04921 -0.04872 1.50340 A39 1.75603 0.00042 0.00000 0.02925 0.02969 1.78572 A40 2.19151 0.00076 0.00000 0.02037 0.02033 2.21184 A41 1.86900 -0.00094 0.00000 -0.00766 -0.00773 1.86127 A42 2.10841 -0.00001 0.00000 -0.01709 -0.01691 2.09150 A43 2.35105 0.00040 0.00000 0.00458 0.00455 2.35560 A44 1.90318 0.00018 0.00000 -0.00146 -0.00142 1.90176 A45 2.02889 -0.00058 0.00000 -0.00308 -0.00310 2.02579 A46 2.35128 -0.00019 0.00000 -0.00212 -0.00216 2.34912 A47 1.90374 -0.00010 0.00000 -0.00081 -0.00076 1.90298 A48 2.02808 0.00029 0.00000 0.00301 0.00298 2.03105 A49 1.88413 0.00040 0.00000 -0.00074 -0.00081 1.88332 D1 -0.60330 -0.00033 0.00000 0.01653 0.01658 -0.58672 D2 2.95447 -0.00053 0.00000 0.03552 0.03548 2.98995 D3 1.15769 -0.00058 0.00000 0.00530 0.00465 1.16234 D4 2.70979 -0.00018 0.00000 0.02710 0.02737 2.73716 D5 -0.01563 -0.00038 0.00000 0.04609 0.04626 0.03064 D6 -1.81240 -0.00043 0.00000 0.01587 0.01543 -1.79697 D7 -0.00721 0.00013 0.00000 0.01675 0.01677 0.00956 D8 -2.97173 -0.00018 0.00000 0.01293 0.01329 -2.95845 D9 2.96320 -0.00001 0.00000 0.00691 0.00675 2.96995 D10 -0.00133 -0.00032 0.00000 0.00310 0.00327 0.00195 D11 2.72783 -0.00082 0.00000 -0.03186 -0.03184 2.69600 D12 -1.53559 -0.00091 0.00000 -0.03621 -0.03612 -1.57171 D13 0.57182 -0.00092 0.00000 -0.02650 -0.02628 0.54554 D14 -0.81490 -0.00041 0.00000 -0.05055 -0.05047 -0.86537 D15 1.20487 -0.00050 0.00000 -0.05490 -0.05475 1.15011 D16 -2.97092 -0.00051 0.00000 -0.04519 -0.04491 -3.01583 D17 0.94056 0.00084 0.00000 -0.00640 -0.00629 0.93428 D18 2.96033 0.00075 0.00000 -0.01075 -0.01057 2.94976 D19 -1.21545 0.00074 0.00000 -0.00104 -0.00073 -1.21618 D20 -1.00865 0.00112 0.00000 -0.05827 -0.05926 -1.06790 D21 3.05655 0.00033 0.00000 -0.06879 -0.06895 2.98760 D22 0.94172 0.00036 0.00000 -0.04379 -0.04348 0.89824 D23 1.10763 0.00064 0.00000 -0.06469 -0.06579 1.04184 D24 -1.11036 -0.00015 0.00000 -0.07521 -0.07549 -1.18584 D25 3.05800 -0.00012 0.00000 -0.05021 -0.05002 3.00798 D26 -3.13056 0.00064 0.00000 -0.05907 -0.05976 3.09286 D27 0.93463 -0.00014 0.00000 -0.06959 -0.06945 0.86518 D28 -1.18020 -0.00012 0.00000 -0.04459 -0.04398 -1.22418 D29 0.62722 -0.00090 0.00000 -0.04490 -0.04482 0.58240 D30 -2.69134 -0.00053 0.00000 -0.04257 -0.04280 -2.73414 D31 -2.93882 -0.00035 0.00000 -0.00291 -0.00236 -2.94117 D32 0.02581 0.00002 0.00000 -0.00058 -0.00034 0.02547 D33 -1.13286 -0.00006 0.00000 0.00934 0.01017 -1.12269 D34 1.83177 0.00031 0.00000 0.01167 0.01219 1.84396 D35 -0.60646 0.00004 0.00000 0.03717 0.03733 -0.56913 D36 -2.76401 0.00009 0.00000 0.03639 0.03668 -2.72733 D37 1.49840 0.00000 0.00000 0.04303 0.04327 1.54167 D38 2.94455 -0.00017 0.00000 -0.00618 -0.00610 2.93844 D39 0.78700 -0.00012 0.00000 -0.00696 -0.00676 0.78024 D40 -1.23378 -0.00021 0.00000 -0.00032 -0.00016 -1.23394 D41 1.17061 -0.00001 0.00000 0.01074 0.01019 1.18080 D42 -0.98694 0.00004 0.00000 0.00995 0.00954 -0.97740 D43 -3.00772 -0.00005 0.00000 0.01660 0.01613 -2.99158 D44 -3.05640 0.00027 0.00000 -0.07757 -0.07723 -3.13363 D45 0.99998 0.00047 0.00000 -0.07427 -0.07323 0.92675 D46 -0.95382 0.00042 0.00000 -0.06511 -0.06501 -1.01883 D47 1.12003 0.00016 0.00000 -0.07751 -0.07733 1.04269 D48 -1.10678 0.00036 0.00000 -0.07422 -0.07333 -1.18011 D49 -3.06057 0.00031 0.00000 -0.06505 -0.06512 -3.12569 D50 -0.93212 -0.00034 0.00000 -0.06578 -0.06575 -0.99787 D51 3.12426 -0.00015 0.00000 -0.06249 -0.06174 3.06252 D52 1.17047 -0.00020 0.00000 -0.05333 -0.05353 1.11693 D53 0.02210 -0.00037 0.00000 -0.00695 -0.00687 0.01523 D54 2.18147 0.00010 0.00000 -0.00962 -0.00970 2.17178 D55 -2.07021 -0.00010 0.00000 -0.00555 -0.00556 -2.07577 D56 -2.13182 -0.00049 0.00000 -0.00888 -0.00869 -2.14051 D57 0.02755 -0.00002 0.00000 -0.01155 -0.01152 0.01603 D58 2.05906 -0.00023 0.00000 -0.00748 -0.00738 2.05168 D59 2.11897 -0.00054 0.00000 -0.00626 -0.00611 2.11286 D60 -2.00484 -0.00007 0.00000 -0.00893 -0.00893 -2.01377 D61 0.02666 -0.00027 0.00000 -0.00486 -0.00479 0.02187 D62 -0.00135 0.00111 0.00000 0.08196 0.08221 0.08087 D63 1.76700 0.00138 0.00000 0.05351 0.05333 1.82033 D64 -1.87298 0.00089 0.00000 0.03808 0.03798 -1.83499 D65 -1.76951 0.00006 0.00000 0.09778 0.09826 -1.67125 D66 -0.00116 0.00034 0.00000 0.06933 0.06937 0.06822 D67 2.64205 -0.00015 0.00000 0.05390 0.05403 2.69607 D68 1.88659 -0.00019 0.00000 0.04305 0.04337 1.92996 D69 -2.62824 0.00009 0.00000 0.01460 0.01448 -2.61376 D70 0.01496 -0.00040 0.00000 -0.00083 -0.00086 0.01410 D71 -1.21205 0.00023 0.00000 -0.03077 -0.03146 -1.24350 D72 1.94260 0.00041 0.00000 -0.03397 -0.03485 1.90775 D73 0.44226 0.00011 0.00000 -0.04099 -0.04107 0.40118 D74 -2.68628 0.00030 0.00000 -0.04420 -0.04447 -2.73075 D75 3.10609 0.00011 0.00000 0.00523 0.00564 3.11173 D76 -0.02245 0.00029 0.00000 0.00202 0.00224 -0.02021 D77 1.20336 -0.00024 0.00000 -0.05314 -0.05247 1.15088 D78 -1.95370 0.00015 0.00000 -0.04713 -0.04631 -2.00000 D79 -3.12895 -0.00001 0.00000 -0.00668 -0.00700 -3.13595 D80 -0.00282 0.00038 0.00000 -0.00067 -0.00083 -0.00365 D81 -0.45715 -0.00019 0.00000 -0.00851 -0.00851 -0.46566 D82 2.66898 0.00020 0.00000 -0.00249 -0.00234 2.66664 D83 0.02069 -0.00006 0.00000 -0.00261 -0.00293 0.01776 D84 -3.11056 0.00008 0.00000 -0.00522 -0.00567 -3.11622 D85 -0.01131 -0.00019 0.00000 0.00203 0.00233 -0.00898 D86 3.11804 0.00011 0.00000 0.00674 0.00718 3.12522 Item Value Threshold Converged? Maximum Force 0.009389 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.213350 0.001800 NO RMS Displacement 0.046093 0.001200 NO Predicted change in Energy=-5.402028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340810 0.943423 -0.165896 2 6 0 1.018918 0.746318 -0.369860 3 6 0 0.022207 3.265469 -0.583808 4 6 0 -0.850095 2.239833 -0.270491 5 1 0 -0.970055 0.135117 0.237792 6 1 0 -1.880524 2.455026 0.052314 7 6 0 1.751400 1.595260 -1.357475 8 1 0 2.839376 1.649588 -1.084455 9 1 0 1.698067 1.074586 -2.354256 10 6 0 1.192094 3.005074 -1.492202 11 1 0 1.999923 3.761519 -1.304100 12 1 0 0.842474 3.170409 -2.549308 13 1 0 -0.295441 4.316344 -0.491531 14 1 0 1.466455 -0.238377 -0.152318 15 6 0 1.266315 3.147455 1.237662 16 1 0 1.860808 3.978623 0.853545 17 6 0 1.682909 1.809403 1.340740 18 1 0 2.676349 1.413833 1.109622 19 6 0 0.220795 3.369013 2.269313 20 6 0 0.873489 1.192500 2.433039 21 8 0 0.822104 0.083424 2.939671 22 8 0 -0.445464 4.325706 2.630542 23 8 0 -0.000858 2.163836 2.962153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388997 0.000000 3 C 2.387117 2.717597 0.000000 4 C 1.396779 2.394509 1.382392 0.000000 5 H 1.101032 2.167676 3.385072 2.168542 0.000000 6 H 2.168705 3.391855 2.163759 1.101043 2.499067 7 C 2.494412 1.494194 2.525522 2.892193 3.476091 8 H 3.384671 2.154208 3.286055 3.824019 4.307403 9 H 2.993851 2.122930 3.277646 3.491849 3.836690 10 C 2.891243 2.528166 1.503868 2.499742 3.988035 11 H 3.836170 3.305543 2.162463 3.392120 4.934470 12 H 3.469910 3.264559 2.131915 2.987267 4.501798 13 H 3.388907 3.806236 1.101705 2.160647 4.297636 14 H 2.159408 1.103285 3.814312 3.394392 2.495649 15 C 3.067667 2.900137 2.208955 2.752724 3.882688 16 H 3.885720 3.557148 2.440293 3.411135 4.813053 17 C 2.667454 2.120657 2.929496 3.032729 3.325349 18 H 3.309302 2.319811 3.652497 3.875925 3.961245 19 C 3.482690 3.805360 2.861898 2.978667 4.000410 20 C 2.879414 2.841913 3.758091 3.372939 3.055457 21 O 3.425859 3.381000 4.814577 4.213251 3.242631 22 O 4.389858 4.894778 3.416851 3.595912 4.854017 23 O 3.374859 3.761863 3.713216 3.343197 3.532307 6 7 8 9 10 6 H 0.000000 7 C 3.989683 0.000000 8 H 4.921223 1.123025 0.000000 9 H 4.528080 1.125842 1.801558 0.000000 10 C 3.482681 1.522678 2.171898 2.173921 0.000000 11 H 4.313311 2.181121 2.283239 2.900613 1.122577 12 H 3.833396 2.174329 2.906254 2.272127 1.125629 13 H 2.504547 3.513362 4.158152 4.237077 2.221155 14 H 4.300996 2.212651 2.513603 2.574111 3.520020 15 C 3.433234 3.062573 3.179679 4.169541 2.734582 16 H 4.118360 3.252845 3.183998 4.330117 2.626311 17 C 3.843816 2.707565 2.691566 3.767384 3.113854 18 H 4.792398 2.641025 2.212720 3.615325 3.391836 19 C 3.188416 4.317701 4.589243 5.368810 3.901906 20 C 3.853103 3.911641 4.055417 4.859221 4.335257 21 O 4.611456 4.649161 4.766114 5.456682 5.321131 22 O 3.493722 5.309032 5.634979 6.325561 4.628465 23 O 3.476363 4.696049 4.970555 5.686565 4.687441 11 12 13 14 15 11 H 0.000000 12 H 1.799900 0.000000 13 H 2.497358 2.615810 0.000000 14 H 4.196470 4.213637 4.895388 0.000000 15 C 2.715844 3.810683 2.606815 3.665510 0.000000 16 H 2.172998 3.642750 2.563727 4.353202 1.091700 17 C 3.302489 4.206083 3.681825 2.543517 1.405190 18 H 3.434419 4.453810 4.451943 2.405439 2.238312 19 C 4.011065 4.862616 2.964152 4.519871 1.485430 20 C 4.672785 5.360677 4.435978 3.013817 2.324885 21 O 5.738052 6.297522 5.562343 3.174766 3.533051 22 O 4.666866 5.461167 3.125689 5.677200 2.501715 23 O 4.975604 5.665739 4.080196 4.198044 2.355229 16 17 18 19 20 16 H 0.000000 17 C 2.230364 0.000000 18 H 2.703485 1.093990 0.000000 19 C 2.250704 2.330753 3.346245 0.000000 20 C 3.351430 1.492933 2.247383 2.278162 0.000000 21 O 4.539097 2.505309 2.925286 3.406764 1.220396 22 O 2.932078 3.539116 4.531878 1.220512 3.405234 23 O 3.347459 2.364250 3.340930 1.407696 1.409942 21 22 23 21 O 0.000000 22 O 4.438383 0.000000 23 O 2.237384 2.231887 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 -0.899391 -0.795326 1.382581 2 6 0 -1.343897 -1.355390 0.191760 3 6 0 -1.278799 1.352459 0.412323 4 6 0 -0.861102 0.596649 1.491808 5 1 0 -0.426041 -1.421833 2.154398 6 1 0 -0.356012 1.068680 2.348760 7 6 0 -2.408076 -0.667135 -0.599722 8 1 0 -2.325848 -0.952387 -1.682799 9 1 0 -3.400918 -1.058485 -0.241072 10 6 0 -2.386137 0.850066 -0.472563 11 1 0 -2.310241 1.322479 -1.488064 12 1 0 -3.358970 1.203439 -0.030108 13 1 0 -1.090034 2.437502 0.383997 14 1 0 -1.247618 -2.442555 0.030392 15 6 0 0.293011 0.718424 -1.004326 16 1 0 -0.154121 1.374948 -1.753230 17 6 0 0.267602 -0.686506 -1.013582 18 1 0 -0.148214 -1.328193 -1.795983 19 6 0 1.498487 1.136952 -0.243954 20 6 0 1.457601 -1.140825 -0.234900 21 8 0 1.919779 -2.229384 0.066423 22 8 0 2.008503 2.208049 0.042899 23 8 0 2.169496 -0.011141 0.217823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571861 0.8503465 0.6468771 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0978406346 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506599750122E-01 A.U. after 15 cycles Convg = 0.5890D-08 -V/T = 0.9989 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 -0.003319045 -0.003225361 0.001876301 2 6 0.001119175 -0.001230188 -0.006549120 3 6 0.011981092 0.004938097 -0.008817781 4 6 -0.004843696 -0.001031462 0.002352039 5 1 -0.000236875 -0.000321627 -0.000343490 6 1 -0.000256195 -0.000066469 -0.000019751 7 6 0.000683835 0.000026258 0.000529388 8 1 -0.000027424 -0.000613726 -0.000188461 9 1 -0.000296458 0.000449772 0.000024230 10 6 -0.007493865 0.000810497 0.006159308 11 1 -0.000422081 -0.000490873 -0.000084449 12 1 -0.000306039 -0.000383712 0.000490825 13 1 0.000556303 0.000018037 0.000188010 14 1 0.000524100 0.000558981 0.000496024 15 6 0.000730635 0.000525103 -0.001430721 16 1 -0.000702904 0.000563867 -0.000286554 17 6 0.002084213 -0.000438037 0.004550591 18 1 0.001403539 0.001392071 0.001323709 19 6 -0.000896082 0.000689072 -0.001439632 20 6 -0.001224753 -0.000035707 0.000680733 21 8 -0.000074814 0.000642098 0.000081775 22 8 -0.000160752 0.000664683 -0.000172860 23 8 0.001178091 -0.003441376 0.000579885 ------------------------------------------------------------------- Cartesian Forces: Max 0.011981092 RMS 0.002690390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008893563 RMS 0.001191083 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07255 -0.00319 0.00319 0.00524 0.00798 Eigenvalues --- 0.00902 0.01085 0.01654 0.01782 0.01956 Eigenvalues --- 0.02140 0.02474 0.02594 0.02706 0.02970 Eigenvalues --- 0.03122 0.03306 0.03391 0.03615 0.03694 Eigenvalues --- 0.03844 0.03901 0.04203 0.04454 0.04731 Eigenvalues --- 0.06224 0.06522 0.06678 0.07463 0.07508 Eigenvalues --- 0.08136 0.09408 0.09667 0.10183 0.10765 Eigenvalues --- 0.11840 0.12858 0.15159 0.15718 0.20218 Eigenvalues --- 0.21222 0.27730 0.28751 0.30136 0.31301 Eigenvalues --- 0.32911 0.35067 0.38372 0.39017 0.39863 Eigenvalues --- 0.39981 0.40046 0.40429 0.40571 0.40883 Eigenvalues --- 0.42065 0.44178 0.44442 0.47898 0.50532 Eigenvalues --- 0.66728 0.94656 0.95591 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.67024 0.52515 -0.17478 0.11636 -0.11609 D74 D13 R7 D1 D81 1 -0.10280 -0.09906 -0.09857 0.09364 0.09285 RFO step: Lambda0=1.252494534D-05 Lambda=-3.49723291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09457249 RMS(Int)= 0.00382779 Iteration 2 RMS(Cart)= 0.00466407 RMS(Int)= 0.00166182 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00166181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62482 0.00373 0.00000 0.03378 0.03503 2.65986 R2 2.63953 0.00222 0.00000 0.01309 0.01588 2.65541 R3 2.08065 0.00025 0.00000 -0.00103 -0.00103 2.07962 R4 2.82362 -0.00093 0.00000 -0.00856 -0.01000 2.81362 R5 2.08491 -0.00019 0.00000 -0.00087 -0.00087 2.08404 R6 4.00746 0.00476 0.00000 0.16971 0.16923 4.17669 R7 2.61234 0.00615 0.00000 0.04467 0.04603 2.65837 R8 2.84190 -0.00889 0.00000 -0.05032 -0.05154 2.79036 R9 2.08192 -0.00013 0.00000 0.00389 0.00389 2.08581 R10 4.17432 -0.00021 0.00000 -0.07121 -0.07044 4.10388 R11 2.08067 0.00022 0.00000 -0.00065 -0.00065 2.08002 R12 2.12221 -0.00010 0.00000 0.00042 0.00042 2.12263 R13 2.12753 -0.00022 0.00000 0.00029 0.00029 2.12782 R14 2.87745 0.00084 0.00000 -0.00293 -0.00622 2.87122 R15 2.12136 -0.00065 0.00000 0.00105 0.00105 2.12241 R16 2.12713 -0.00042 0.00000 0.00175 0.00175 2.12888 R17 2.06301 0.00015 0.00000 0.00362 0.00362 2.06663 R18 2.65542 0.00083 0.00000 0.00465 0.00493 2.66036 R19 2.80706 0.00014 0.00000 0.00002 0.00014 2.80720 R20 2.06734 0.00049 0.00000 0.00394 0.00394 2.07128 R21 2.82123 0.00025 0.00000 -0.00030 -0.00056 2.82067 R22 2.30643 0.00056 0.00000 0.00200 0.00200 2.30843 R23 2.66016 0.00298 0.00000 0.00462 0.00495 2.66511 R24 2.30621 -0.00055 0.00000 0.00030 0.00030 2.30652 R25 2.66441 -0.00130 0.00000 0.00173 0.00182 2.66622 A1 2.06877 -0.00151 0.00000 -0.01387 -0.01549 2.05328 A2 2.10496 0.00071 0.00000 0.00442 0.00515 2.11011 A3 2.09492 0.00084 0.00000 0.01341 0.01393 2.10886 A4 2.09015 0.00001 0.00000 0.01734 0.01819 2.10834 A5 2.08839 -0.00036 0.00000 0.00780 0.00914 2.09753 A6 1.68799 0.00039 0.00000 -0.04138 -0.04429 1.64370 A7 2.02480 0.00046 0.00000 -0.01764 -0.01971 2.00509 A8 1.66579 -0.00059 0.00000 0.01084 0.01119 1.67698 A9 1.73286 -0.00008 0.00000 0.01422 0.01674 1.74960 A10 2.09360 0.00013 0.00000 0.01471 0.01547 2.10907 A11 2.10224 -0.00040 0.00000 -0.01317 -0.01205 2.09019 A12 1.70002 -0.00031 0.00000 0.02546 0.02259 1.72260 A13 2.02645 0.00034 0.00000 0.00136 -0.00041 2.02604 A14 1.62152 0.00033 0.00000 -0.04198 -0.04111 1.58040 A15 1.71558 -0.00018 0.00000 0.00780 0.00968 1.72526 A16 2.06634 -0.00052 0.00000 -0.00335 -0.00486 2.06148 A17 2.09518 0.00018 0.00000 0.00756 0.00814 2.10332 A18 2.10829 0.00039 0.00000 -0.00059 0.00000 2.10829 A19 1.91954 0.00001 0.00000 -0.00276 -0.00281 1.91673 A20 1.87467 0.00006 0.00000 -0.00350 -0.00351 1.87116 A21 1.98719 -0.00021 0.00000 0.00362 0.00374 1.99093 A22 1.85825 -0.00006 0.00000 0.00689 0.00690 1.86515 A23 1.90983 0.00019 0.00000 -0.00151 -0.00268 1.90715 A24 1.90971 0.00001 0.00000 -0.00248 -0.00134 1.90837 A25 1.97427 0.00226 0.00000 0.01055 0.01070 1.98496 A26 1.91975 -0.00074 0.00000 0.00152 0.00162 1.92137 A27 1.87571 -0.00075 0.00000 0.00990 0.00976 1.88547 A28 1.92276 -0.00080 0.00000 -0.01083 -0.01208 1.91068 A29 1.91047 -0.00056 0.00000 -0.00517 -0.00414 1.90632 A30 1.85657 0.00050 0.00000 -0.00655 -0.00660 1.84997 A31 1.54669 -0.00103 0.00000 -0.01259 -0.01162 1.53507 A32 1.85286 0.00165 0.00000 0.06891 0.06403 1.91689 A33 1.73990 -0.00043 0.00000 -0.07163 -0.06841 1.67149 A34 2.20104 -0.00001 0.00000 -0.00078 0.00165 2.20269 A35 2.11075 0.00064 0.00000 0.00486 0.00334 2.11408 A36 1.87523 -0.00065 0.00000 0.00130 0.00056 1.87579 A37 1.90218 -0.00163 0.00000 -0.08553 -0.08846 1.81372 A38 1.50340 0.00201 0.00000 0.06803 0.06908 1.57248 A39 1.78572 -0.00046 0.00000 0.07260 0.07387 1.85958 A40 2.21184 -0.00135 0.00000 -0.01557 -0.01197 2.19987 A41 1.86127 0.00112 0.00000 -0.00015 -0.00040 1.86087 A42 2.09150 0.00014 0.00000 -0.01250 -0.01715 2.07435 A43 2.35560 -0.00023 0.00000 -0.00120 -0.00115 2.35445 A44 1.90176 -0.00053 0.00000 -0.00308 -0.00320 1.89857 A45 2.02579 0.00075 0.00000 0.00425 0.00432 2.03011 A46 2.34912 0.00060 0.00000 0.00338 0.00367 2.35278 A47 1.90298 -0.00050 0.00000 -0.00107 -0.00166 1.90132 A48 2.03105 -0.00010 0.00000 -0.00225 -0.00197 2.02908 A49 1.88332 0.00056 0.00000 0.00243 0.00226 1.88558 D1 -0.58672 0.00064 0.00000 0.03785 0.03759 -0.54913 D2 2.98995 0.00024 0.00000 0.02280 0.02196 3.01191 D3 1.16234 0.00019 0.00000 0.02951 0.02736 1.18971 D4 2.73716 0.00027 0.00000 0.01190 0.01238 2.74954 D5 0.03064 -0.00013 0.00000 -0.00314 -0.00324 0.02739 D6 -1.79697 -0.00018 0.00000 0.00357 0.00216 -1.79481 D7 0.00956 0.00015 0.00000 -0.00493 -0.00518 0.00438 D8 -2.95845 -0.00020 0.00000 -0.02809 -0.02776 -2.98620 D9 2.96995 0.00051 0.00000 0.01991 0.01906 2.98901 D10 0.00195 0.00016 0.00000 -0.00325 -0.00351 -0.00157 D11 2.69600 0.00039 0.00000 -0.03356 -0.03452 2.66148 D12 -1.57171 0.00037 0.00000 -0.02877 -0.02974 -1.60145 D13 0.54554 0.00029 0.00000 -0.03208 -0.03155 0.51399 D14 -0.86537 0.00058 0.00000 -0.01329 -0.01329 -0.87865 D15 1.15011 0.00055 0.00000 -0.00850 -0.00851 1.14160 D16 -3.01583 0.00048 0.00000 -0.01181 -0.01032 -3.02615 D17 0.93428 0.00029 0.00000 0.00476 0.00704 0.94132 D18 2.94976 0.00026 0.00000 0.00954 0.01182 2.96157 D19 -1.21618 0.00019 0.00000 0.00624 0.01001 -1.20618 D20 -1.06790 -0.00114 0.00000 -0.15159 -0.14731 -1.21522 D21 2.98760 -0.00017 0.00000 -0.14551 -0.14222 2.84538 D22 0.89824 -0.00071 0.00000 -0.15058 -0.15175 0.74649 D23 1.04184 -0.00117 0.00000 -0.13926 -0.13462 0.90722 D24 -1.18584 -0.00020 0.00000 -0.13317 -0.12952 -1.31536 D25 3.00798 -0.00074 0.00000 -0.13825 -0.13905 2.86893 D26 3.09286 -0.00085 0.00000 -0.15217 -0.14889 2.94397 D27 0.86518 0.00013 0.00000 -0.14609 -0.14380 0.72138 D28 -1.22418 -0.00042 0.00000 -0.15116 -0.15333 -1.37751 D29 0.58240 -0.00032 0.00000 -0.02062 -0.02013 0.56227 D30 -2.73414 0.00001 0.00000 0.00356 0.00335 -2.73078 D31 -2.94117 -0.00002 0.00000 -0.01157 -0.01102 -2.95219 D32 0.02547 0.00031 0.00000 0.01261 0.01247 0.03794 D33 -1.12269 -0.00055 0.00000 0.01029 0.01132 -1.11137 D34 1.84396 -0.00022 0.00000 0.03447 0.03480 1.87876 D35 -0.56913 -0.00006 0.00000 0.01323 0.01259 -0.55653 D36 -2.72733 -0.00008 0.00000 0.01861 0.01944 -2.70790 D37 1.54167 0.00012 0.00000 0.02012 0.02100 1.56268 D38 2.93844 -0.00020 0.00000 0.00782 0.00644 2.94488 D39 0.78024 -0.00022 0.00000 0.01320 0.01328 0.79352 D40 -1.23394 -0.00002 0.00000 0.01471 0.01485 -1.21909 D41 1.18080 -0.00021 0.00000 0.02021 0.01635 1.19716 D42 -0.97740 -0.00023 0.00000 0.02559 0.02320 -0.95420 D43 -2.99158 -0.00003 0.00000 0.02709 0.02476 -2.96682 D44 -3.13363 0.00087 0.00000 -0.11958 -0.12124 3.02831 D45 0.92675 0.00093 0.00000 -0.12755 -0.13215 0.79460 D46 -1.01883 0.00130 0.00000 -0.12234 -0.12271 -1.14155 D47 1.04269 0.00072 0.00000 -0.13040 -0.13216 0.91053 D48 -1.18011 0.00077 0.00000 -0.13838 -0.14308 -1.32318 D49 -3.12569 0.00115 0.00000 -0.13317 -0.13364 3.02386 D50 -0.99787 0.00033 0.00000 -0.12486 -0.12524 -1.12311 D51 3.06252 0.00038 0.00000 -0.13284 -0.13616 2.92636 D52 1.11693 0.00076 0.00000 -0.12763 -0.12672 0.99021 D53 0.01523 0.00018 0.00000 0.01231 0.01219 0.02743 D54 2.17178 0.00024 0.00000 0.01374 0.01283 2.18461 D55 -2.07577 0.00005 0.00000 -0.00352 -0.00436 -2.08013 D56 -2.14051 0.00017 0.00000 0.01449 0.01524 -2.12527 D57 0.01603 0.00023 0.00000 0.01592 0.01588 0.03191 D58 2.05168 0.00004 0.00000 -0.00134 -0.00132 2.05036 D59 2.11286 0.00013 0.00000 0.00847 0.00923 2.12209 D60 -2.01377 0.00018 0.00000 0.00990 0.00986 -2.00391 D61 0.02187 0.00000 0.00000 -0.00736 -0.00733 0.01454 D62 0.08087 -0.00055 0.00000 0.15121 0.15003 0.23090 D63 1.82033 0.00016 0.00000 0.16490 0.16487 1.98520 D64 -1.83499 0.00016 0.00000 0.10582 0.10512 -1.72988 D65 -1.67125 -0.00050 0.00000 0.11326 0.11270 -1.55855 D66 0.06822 0.00021 0.00000 0.12695 0.12754 0.19575 D67 2.69607 0.00021 0.00000 0.06787 0.06779 2.76386 D68 1.92996 -0.00061 0.00000 0.09980 0.09924 2.02921 D69 -2.61376 0.00010 0.00000 0.11349 0.11408 -2.49968 D70 0.01410 0.00010 0.00000 0.05441 0.05433 0.06843 D71 -1.24350 0.00103 0.00000 0.00973 0.00687 -1.23663 D72 1.90775 0.00140 0.00000 0.01282 0.00946 1.91721 D73 0.40118 -0.00032 0.00000 -0.04810 -0.04794 0.35324 D74 -2.73075 0.00005 0.00000 -0.04501 -0.04536 -2.77611 D75 3.11173 -0.00040 0.00000 -0.03720 -0.03579 3.07594 D76 -0.02021 -0.00003 0.00000 -0.03410 -0.03320 -0.05341 D77 1.15088 0.00138 0.00000 -0.00243 -0.00038 1.15051 D78 -2.00000 0.00147 0.00000 0.00606 0.00899 -1.99101 D79 -3.13595 -0.00020 0.00000 -0.06632 -0.06778 3.07946 D80 -0.00365 -0.00012 0.00000 -0.05783 -0.05841 -0.06205 D81 -0.46566 -0.00076 0.00000 -0.12195 -0.12108 -0.58674 D82 2.66664 -0.00067 0.00000 -0.11346 -0.11171 2.55493 D83 0.01776 -0.00002 0.00000 -0.00261 -0.00386 0.01390 D84 -3.11622 0.00027 0.00000 -0.00015 -0.00179 -3.11802 D85 -0.00898 0.00009 0.00000 0.03654 0.03772 0.02874 D86 3.12522 0.00016 0.00000 0.04332 0.04517 -3.11279 Item Value Threshold Converged? Maximum Force 0.008894 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.362743 0.001800 NO RMS Displacement 0.094782 0.001200 NO Predicted change in Energy=-2.315477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324322 0.867009 -0.189372 2 6 0 1.050640 0.721652 -0.453015 3 6 0 0.002692 3.231666 -0.532765 4 6 0 -0.862074 2.164630 -0.228534 5 1 0 -0.921352 0.020057 0.181165 6 1 0 -1.892125 2.353153 0.110566 7 6 0 1.749733 1.646591 -1.387137 8 1 0 2.835039 1.721707 -1.107588 9 1 0 1.707688 1.180390 -2.411222 10 6 0 1.148862 3.040959 -1.443948 11 1 0 1.946013 3.801372 -1.225436 12 1 0 0.798503 3.251405 -2.493749 13 1 0 -0.341385 4.271577 -0.396773 14 1 0 1.541395 -0.256175 -0.314324 15 6 0 1.319787 3.087808 1.187919 16 1 0 1.943968 3.857396 0.725181 17 6 0 1.679391 1.743814 1.403022 18 1 0 2.684911 1.320460 1.297742 19 6 0 0.287303 3.440178 2.196157 20 6 0 0.793285 1.233561 2.490412 21 8 0 0.630148 0.151065 3.030176 22 8 0 -0.313583 4.461044 2.494487 23 8 0 -0.014079 2.292063 2.957729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407536 0.000000 3 C 2.411733 2.721162 0.000000 4 C 1.405180 2.406461 1.406749 0.000000 5 H 1.100486 2.187046 3.417306 2.184161 0.000000 6 H 2.180961 3.411640 2.185405 1.100698 2.527987 7 C 2.518748 1.488902 2.508897 2.903835 3.498553 8 H 3.399292 2.147709 3.260764 3.825906 4.320528 9 H 3.027192 2.115828 3.262413 3.512340 3.870232 10 C 2.910376 2.524041 1.476593 2.507796 4.006572 11 H 3.852056 3.298939 2.140293 3.399719 4.949611 12 H 3.500890 3.260034 2.116403 3.011610 4.533726 13 H 3.410922 3.813511 1.103766 2.176843 4.329642 14 H 2.181297 1.102824 3.818423 3.412378 2.527239 15 C 3.087389 2.892024 2.171678 2.760274 3.930312 16 H 3.863154 3.466854 2.396355 3.413048 4.819873 17 C 2.705433 2.210208 2.961806 3.049279 3.350841 18 H 3.387123 2.468716 3.767991 3.952625 3.992859 19 C 3.561746 3.871845 2.751636 2.971064 4.149490 20 C 2.926541 2.998673 3.709051 3.316590 3.121729 21 O 3.433523 3.554575 4.751669 4.111006 3.246719 22 O 4.485566 4.952972 3.282630 3.604054 5.044126 23 O 3.468613 3.902947 3.614787 3.299638 3.700604 6 7 8 9 10 6 H 0.000000 7 C 4.000684 0.000000 8 H 4.922266 1.123245 0.000000 9 H 4.549005 1.125993 1.806489 0.000000 10 C 3.483847 1.519387 2.167200 2.170167 0.000000 11 H 4.314342 2.169736 2.264786 2.886595 1.123132 12 H 3.850818 2.169067 2.899809 2.263300 1.126553 13 H 2.518440 3.499164 4.134823 4.220443 2.198142 14 H 4.333380 2.194277 2.492950 2.547225 3.507310 15 C 3.466523 2.982093 3.071087 4.091764 2.637827 16 H 4.166066 3.063866 2.951986 4.130280 2.450282 17 C 3.846747 2.792739 2.763906 3.855737 3.173213 18 H 4.839948 2.861730 2.443184 3.838098 3.582796 19 C 3.206434 4.265637 4.512076 5.324667 3.761917 20 C 3.758800 4.015068 4.165651 4.986479 4.344227 21 O 4.442429 4.796116 4.944649 5.641757 5.351480 22 O 3.552194 5.219715 5.512960 6.238125 4.434710 23 O 3.411323 4.733449 4.996958 5.746820 4.613896 11 12 13 14 15 11 H 0.000000 12 H 1.796625 0.000000 13 H 2.477895 2.595651 0.000000 14 H 4.178220 4.195819 4.904304 0.000000 15 C 2.593379 3.721986 2.583031 3.672611 0.000000 16 H 1.951423 3.469990 2.579373 4.261937 1.093615 17 C 3.348645 4.270084 3.703024 2.639750 1.407801 18 H 3.614875 4.654297 4.554003 2.528272 2.235877 19 C 3.819565 4.721460 2.794595 4.640936 1.485507 20 C 4.661540 5.377135 4.341987 3.262748 2.326354 21 O 5.759034 6.336734 5.446695 3.490257 3.534682 22 O 4.402132 5.251901 2.897595 5.795042 2.502157 23 O 4.859922 5.594573 3.908746 4.429374 2.354705 16 17 18 19 20 16 H 0.000000 17 C 2.235329 0.000000 18 H 2.704232 1.096077 0.000000 19 C 2.254413 2.333371 3.323986 0.000000 20 C 3.365207 1.492634 2.237915 2.282929 0.000000 21 O 4.558072 2.507068 2.931017 3.410484 1.220556 22 O 2.931104 3.542115 4.504046 1.221569 3.412011 23 O 3.356857 2.363373 3.314230 1.410316 1.410904 21 22 23 21 O 0.000000 22 O 4.444492 0.000000 23 O 2.236996 2.238029 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 -0.945393 -0.968736 1.325996 2 6 0 -1.451883 -1.386064 0.080821 3 6 0 -1.206545 1.288534 0.517920 4 6 0 -0.817226 0.412898 1.547790 5 1 0 -0.525034 -1.695521 2.037440 6 1 0 -0.294093 0.789501 2.439999 7 6 0 -2.439683 -0.552675 -0.658465 8 1 0 -2.349334 -0.743755 -1.761644 9 1 0 -3.465484 -0.899529 -0.349785 10 6 0 -2.312434 0.938401 -0.395723 11 1 0 -2.193350 1.481707 -1.371460 12 1 0 -3.271757 1.318612 0.056231 13 1 0 -0.954382 2.360948 0.586054 14 1 0 -1.455997 -2.456235 -0.185522 15 6 0 0.248004 0.697974 -0.982651 16 1 0 -0.272087 1.352387 -1.687807 17 6 0 0.321175 -0.706301 -1.050199 18 1 0 0.018949 -1.327669 -1.901048 19 6 0 1.438659 1.171051 -0.230808 20 6 0 1.515559 -1.110489 -0.251427 21 8 0 2.013565 -2.177006 0.071512 22 8 0 1.894007 2.265870 0.062894 23 8 0 2.175075 0.050135 0.205346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2475534 0.8501700 0.6472252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5930165034 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.472958994197E-01 A.U. after 15 cycles Convg = 0.8401D-08 -V/T = 0.9990 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 0.018306970 0.007087241 -0.004524283 2 6 -0.019226226 -0.000517484 0.004276096 3 6 -0.019026491 -0.012381163 0.007786387 4 6 0.014376666 0.006636494 -0.004723837 5 1 0.000854443 0.001044965 -0.000239011 6 1 0.001366036 0.000070545 0.000151197 7 6 0.000463307 -0.001403619 0.002550461 8 1 0.000042402 -0.001110753 0.000079445 9 1 0.000296767 0.000168688 -0.000103853 10 6 0.004258408 -0.001209835 -0.009908388 11 1 0.000568717 0.001251779 -0.002793405 12 1 -0.000475607 -0.000321838 -0.000393346 13 1 -0.000570744 -0.001022205 0.000620600 14 1 -0.001035619 0.000989290 0.002997941 15 6 0.002525912 -0.001179401 0.006671418 16 1 0.001056056 0.000419326 0.004728969 17 6 0.001721181 0.004464729 -0.000370604 18 1 -0.003612914 -0.001072410 -0.005534683 19 6 -0.001884357 -0.000986851 0.001017837 20 6 -0.001680931 0.000300251 -0.001443080 21 8 0.000641859 0.001603835 0.000178516 22 8 0.000752473 -0.001845190 -0.000489657 23 8 0.000281692 -0.000986392 -0.000534720 ------------------------------------------------------------------- Cartesian Forces: Max 0.019226226 RMS 0.005330421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021293929 RMS 0.002967929 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07236 -0.00055 0.00384 0.00522 0.00798 Eigenvalues --- 0.00899 0.01094 0.01652 0.01786 0.02003 Eigenvalues --- 0.02156 0.02559 0.02638 0.02848 0.02992 Eigenvalues --- 0.03132 0.03342 0.03395 0.03616 0.03688 Eigenvalues --- 0.03833 0.03901 0.04203 0.04488 0.04895 Eigenvalues --- 0.06252 0.06517 0.06815 0.07490 0.07580 Eigenvalues --- 0.08101 0.09464 0.09715 0.10231 0.10738 Eigenvalues --- 0.11822 0.12691 0.15154 0.15677 0.20177 Eigenvalues --- 0.21214 0.27794 0.28959 0.30321 0.31350 Eigenvalues --- 0.32987 0.35242 0.38482 0.39047 0.39863 Eigenvalues --- 0.39975 0.40046 0.40456 0.40570 0.40880 Eigenvalues --- 0.42058 0.44323 0.44627 0.47959 0.50429 Eigenvalues --- 0.66823 0.94658 0.95605 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 -0.65718 -0.54178 0.16830 -0.12687 0.11602 D74 D13 D65 D1 R7 1 0.11122 0.10566 -0.09924 -0.09919 0.09788 RFO step: Lambda0=8.122232067D-04 Lambda=-6.94738433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10161419 RMS(Int)= 0.00405049 Iteration 2 RMS(Cart)= 0.00532795 RMS(Int)= 0.00156334 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00156333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65986 -0.02129 0.00000 -0.02490 -0.02391 2.63594 R2 2.65541 -0.00614 0.00000 -0.01562 -0.01364 2.64177 R3 2.07962 -0.00135 0.00000 0.00064 0.00064 2.08026 R4 2.81362 -0.00055 0.00000 0.00440 0.00355 2.81716 R5 2.08404 -0.00096 0.00000 0.00084 0.00084 2.08487 R6 4.17669 -0.00345 0.00000 -0.05361 -0.05395 4.12274 R7 2.65837 -0.01897 0.00000 -0.02657 -0.02569 2.63268 R8 2.79036 0.00977 0.00000 0.02496 0.02455 2.81491 R9 2.08581 -0.00071 0.00000 -0.00185 -0.00185 2.08397 R10 4.10388 0.00656 0.00000 0.00883 0.00891 4.11279 R11 2.08002 -0.00122 0.00000 0.00020 0.00020 2.08022 R12 2.12263 -0.00001 0.00000 -0.00070 -0.00070 2.12192 R13 2.12782 0.00001 0.00000 0.00006 0.00006 2.12788 R14 2.87122 0.00055 0.00000 0.00705 0.00547 2.87670 R15 2.12241 0.00071 0.00000 -0.00058 -0.00058 2.12183 R16 2.12888 0.00045 0.00000 -0.00155 -0.00155 2.12733 R17 2.06663 -0.00110 0.00000 -0.00113 -0.00113 2.06550 R18 2.66036 -0.00386 0.00000 0.00286 0.00223 2.66259 R19 2.80720 0.00070 0.00000 0.00340 0.00359 2.81079 R20 2.07128 -0.00237 0.00000 -0.00429 -0.00429 2.06700 R21 2.82067 -0.00018 0.00000 -0.00398 -0.00432 2.81635 R22 2.30843 -0.00203 0.00000 -0.00144 -0.00144 2.30699 R23 2.66511 -0.00197 0.00000 -0.00333 -0.00297 2.66214 R24 2.30652 -0.00143 0.00000 0.00010 0.00010 2.30662 R25 2.66622 -0.00257 0.00000 -0.00318 -0.00314 2.66308 A1 2.05328 0.00368 0.00000 0.01153 0.01050 2.06378 A2 2.11011 -0.00188 0.00000 -0.00436 -0.00379 2.10632 A3 2.10886 -0.00182 0.00000 -0.00874 -0.00846 2.10040 A4 2.10834 -0.00057 0.00000 -0.01319 -0.01257 2.09577 A5 2.09753 0.00104 0.00000 -0.00896 -0.00814 2.08939 A6 1.64370 -0.00308 0.00000 0.04416 0.04186 1.68556 A7 2.00509 -0.00043 0.00000 0.01824 0.01704 2.02213 A8 1.67698 0.00465 0.00000 -0.01791 -0.01846 1.65852 A9 1.74960 -0.00156 0.00000 -0.01919 -0.01649 1.73312 A10 2.10907 -0.00211 0.00000 -0.01366 -0.01320 2.09587 A11 2.09019 0.00084 0.00000 0.00731 0.00785 2.09805 A12 1.72260 -0.00370 0.00000 -0.01161 -0.01396 1.70865 A13 2.02604 0.00087 0.00000 -0.00444 -0.00573 2.02031 A14 1.58040 0.00553 0.00000 0.04985 0.04964 1.63005 A15 1.72526 -0.00055 0.00000 -0.00799 -0.00567 1.71959 A16 2.06148 0.00315 0.00000 0.00104 -0.00019 2.06128 A17 2.10332 -0.00134 0.00000 -0.00377 -0.00337 2.09995 A18 2.10829 -0.00186 0.00000 -0.00023 0.00023 2.10851 A19 1.91673 0.00013 0.00000 0.00608 0.00621 1.92294 A20 1.87116 -0.00052 0.00000 0.00225 0.00236 1.87352 A21 1.99093 -0.00010 0.00000 -0.00774 -0.00814 1.98278 A22 1.86515 -0.00020 0.00000 -0.00594 -0.00600 1.85915 A23 1.90715 0.00074 0.00000 0.00711 0.00618 1.91333 A24 1.90837 -0.00009 0.00000 -0.00195 -0.00074 1.90762 A25 1.98496 -0.00505 0.00000 -0.00322 -0.00315 1.98182 A26 1.92137 0.00210 0.00000 -0.00494 -0.00486 1.91651 A27 1.88547 0.00165 0.00000 -0.00614 -0.00625 1.87922 A28 1.91068 0.00142 0.00000 0.00636 0.00515 1.91583 A29 1.90632 0.00154 0.00000 0.00032 0.00146 1.90778 A30 1.84997 -0.00143 0.00000 0.00833 0.00831 1.85828 A31 1.53507 0.00302 0.00000 -0.00260 -0.00054 1.53453 A32 1.91689 -0.00453 0.00000 -0.02228 -0.02861 1.88827 A33 1.67149 0.00069 0.00000 0.06268 0.06627 1.73776 A34 2.20269 0.00043 0.00000 -0.00301 -0.00138 2.20131 A35 2.11408 -0.00048 0.00000 -0.00722 -0.00841 2.10567 A36 1.87579 0.00028 0.00000 -0.00474 -0.00545 1.87034 A37 1.81372 0.00308 0.00000 0.05274 0.04693 1.86064 A38 1.57248 -0.00205 0.00000 -0.03210 -0.02928 1.54320 A39 1.85958 -0.00211 0.00000 -0.08546 -0.08274 1.77685 A40 2.19987 0.00122 0.00000 0.00312 0.00450 2.20437 A41 1.86087 -0.00109 0.00000 0.00324 0.00362 1.86449 A42 2.07435 0.00054 0.00000 0.02853 0.02522 2.09957 A43 2.35445 -0.00002 0.00000 -0.00137 -0.00135 2.35310 A44 1.89857 0.00048 0.00000 0.00334 0.00328 1.90185 A45 2.03011 -0.00046 0.00000 -0.00196 -0.00191 2.02820 A46 2.35278 -0.00059 0.00000 -0.00181 -0.00145 2.35134 A47 1.90132 0.00186 0.00000 0.00240 0.00157 1.90289 A48 2.02908 -0.00127 0.00000 -0.00058 -0.00018 2.02890 A49 1.88558 -0.00147 0.00000 -0.00067 -0.00086 1.88472 D1 -0.54913 -0.00160 0.00000 -0.02391 -0.02427 -0.57340 D2 3.01191 -0.00164 0.00000 -0.01735 -0.01836 2.99355 D3 1.18971 0.00188 0.00000 -0.02006 -0.02283 1.16688 D4 2.74954 -0.00128 0.00000 -0.01199 -0.01143 2.73811 D5 0.02739 -0.00132 0.00000 -0.00542 -0.00552 0.02187 D6 -1.79481 0.00219 0.00000 -0.00814 -0.00999 -1.80480 D7 0.00438 -0.00019 0.00000 -0.01616 -0.01650 -0.01212 D8 -2.98620 0.00026 0.00000 0.00585 0.00644 -2.97976 D9 2.98901 -0.00051 0.00000 -0.02767 -0.02886 2.96015 D10 -0.00157 -0.00006 0.00000 -0.00565 -0.00592 -0.00748 D11 2.66148 0.00020 0.00000 0.04845 0.04753 2.70902 D12 -1.60145 -0.00026 0.00000 0.04580 0.04496 -1.55648 D13 0.51399 -0.00080 0.00000 0.04004 0.04056 0.55455 D14 -0.87865 0.00057 0.00000 0.03649 0.03645 -0.84221 D15 1.14160 0.00012 0.00000 0.03385 0.03387 1.17548 D16 -3.02615 -0.00043 0.00000 0.02809 0.02948 -2.99667 D17 0.94132 0.00107 0.00000 0.00999 0.01208 0.95339 D18 2.96157 0.00061 0.00000 0.00735 0.00950 2.97108 D19 -1.20618 0.00007 0.00000 0.00158 0.00510 -1.20107 D20 -1.21522 0.00221 0.00000 0.16165 0.16424 -1.05097 D21 2.84538 0.00098 0.00000 0.15835 0.16023 3.00561 D22 0.74649 0.00148 0.00000 0.15422 0.15337 0.89986 D23 0.90722 0.00181 0.00000 0.15303 0.15547 1.06270 D24 -1.31536 0.00058 0.00000 0.14973 0.15146 -1.16391 D25 2.86893 0.00108 0.00000 0.14560 0.14460 3.01353 D26 2.94397 0.00223 0.00000 0.16334 0.16536 3.10933 D27 0.72138 0.00100 0.00000 0.16003 0.16135 0.88273 D28 -1.37751 0.00150 0.00000 0.15591 0.15449 -1.22302 D29 0.56227 0.00181 0.00000 0.03048 0.03083 0.59310 D30 -2.73078 0.00141 0.00000 0.00808 0.00744 -2.72334 D31 -2.95219 0.00074 0.00000 -0.00385 -0.00309 -2.95529 D32 0.03794 0.00034 0.00000 -0.02625 -0.02648 0.01146 D33 -1.11137 -0.00200 0.00000 -0.01847 -0.01635 -1.12772 D34 1.87876 -0.00241 0.00000 -0.04086 -0.03973 1.83902 D35 -0.55653 -0.00048 0.00000 -0.00494 -0.00541 -0.56195 D36 -2.70790 -0.00029 0.00000 -0.00716 -0.00618 -2.71408 D37 1.56268 -0.00063 0.00000 -0.01101 -0.01001 1.55266 D38 2.94488 0.00053 0.00000 0.02569 0.02418 2.96906 D39 0.79352 0.00073 0.00000 0.02347 0.02341 0.81693 D40 -1.21909 0.00038 0.00000 0.01962 0.01958 -1.19951 D41 1.19716 -0.00170 0.00000 0.01018 0.00637 1.20353 D42 -0.95420 -0.00151 0.00000 0.00796 0.00561 -0.94860 D43 -2.96682 -0.00185 0.00000 0.00411 0.00177 -2.96505 D44 3.02831 0.00001 0.00000 0.14982 0.14893 -3.10594 D45 0.79460 -0.00068 0.00000 0.15948 0.15697 0.95157 D46 -1.14155 -0.00016 0.00000 0.14352 0.14292 -0.99863 D47 0.91053 0.00152 0.00000 0.15571 0.15468 1.06521 D48 -1.32318 0.00083 0.00000 0.16537 0.16272 -1.16046 D49 3.02386 0.00135 0.00000 0.14940 0.14866 -3.11066 D50 -1.12311 -0.00030 0.00000 0.15202 0.15183 -0.97129 D51 2.92636 -0.00099 0.00000 0.16167 0.15987 3.08623 D52 0.99021 -0.00047 0.00000 0.14571 0.14581 1.13603 D53 0.02743 0.00109 0.00000 -0.02726 -0.02734 0.00009 D54 2.18461 0.00129 0.00000 -0.03117 -0.03202 2.15259 D55 -2.08013 0.00123 0.00000 -0.01748 -0.01830 -2.09843 D56 -2.12527 0.00042 0.00000 -0.03512 -0.03435 -2.15962 D57 0.03191 0.00063 0.00000 -0.03903 -0.03903 -0.00711 D58 2.05036 0.00057 0.00000 -0.02534 -0.02531 2.02505 D59 2.12209 0.00029 0.00000 -0.03092 -0.03021 2.09188 D60 -2.00391 0.00049 0.00000 -0.03483 -0.03489 -2.03881 D61 0.01454 0.00044 0.00000 -0.02114 -0.02118 -0.00665 D62 0.23090 -0.00141 0.00000 -0.17552 -0.17620 0.05470 D63 1.98520 -0.00117 0.00000 -0.17445 -0.17530 1.80990 D64 -1.72988 0.00005 0.00000 -0.10395 -0.10484 -1.83471 D65 -1.55855 -0.00195 0.00000 -0.15192 -0.15135 -1.70990 D66 0.19575 -0.00170 0.00000 -0.15085 -0.15045 0.04530 D67 2.76386 -0.00048 0.00000 -0.08035 -0.07999 2.68387 D68 2.02921 -0.00234 0.00000 -0.11534 -0.11516 1.91405 D69 -2.49968 -0.00210 0.00000 -0.11427 -0.11426 -2.61394 D70 0.06843 -0.00088 0.00000 -0.04377 -0.04379 0.02464 D71 -1.23663 -0.00301 0.00000 0.02201 0.01834 -1.21829 D72 1.91721 -0.00365 0.00000 0.02051 0.01616 1.93336 D73 0.35324 0.00090 0.00000 0.05613 0.05641 0.40965 D74 -2.77611 0.00025 0.00000 0.05463 0.05423 -2.72188 D75 3.07594 0.00154 0.00000 0.02304 0.02471 3.10065 D76 -0.05341 0.00089 0.00000 0.02154 0.02253 -0.03088 D77 1.15051 -0.00139 0.00000 0.04177 0.04502 1.19553 D78 -1.99101 -0.00168 0.00000 0.02794 0.03231 -1.95870 D79 3.07946 0.00071 0.00000 0.06592 0.06400 -3.13972 D80 -0.06205 0.00042 0.00000 0.05210 0.05129 -0.01077 D81 -0.58674 0.00215 0.00000 0.12130 0.12188 -0.46485 D82 2.55493 0.00186 0.00000 0.10748 0.10917 2.66410 D83 0.01390 -0.00065 0.00000 0.01174 0.01010 0.02400 D84 -3.11802 -0.00116 0.00000 0.01056 0.00838 -3.10964 D85 0.02874 0.00013 0.00000 -0.03889 -0.03735 -0.00861 D86 -3.11279 -0.00010 0.00000 -0.04983 -0.04742 3.12297 Item Value Threshold Converged? Maximum Force 0.021294 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.461055 0.001800 NO RMS Displacement 0.101464 0.001200 NO Predicted change in Energy=-4.204994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357794 0.943236 -0.170016 2 6 0 1.003837 0.735628 -0.390370 3 6 0 0.044128 3.267978 -0.575039 4 6 0 -0.853461 2.246344 -0.272588 5 1 0 -0.991168 0.137308 0.231398 6 1 0 -1.883583 2.475319 0.040768 7 6 0 1.739674 1.583089 -1.371580 8 1 0 2.832590 1.611858 -1.115551 9 1 0 1.659219 1.080518 -2.376009 10 6 0 1.201208 3.003197 -1.474996 11 1 0 2.023752 3.737591 -1.263291 12 1 0 0.863979 3.197402 -2.531326 13 1 0 -0.267303 4.322660 -0.492605 14 1 0 1.447464 -0.252339 -0.179863 15 6 0 1.254293 3.146894 1.229823 16 1 0 1.834662 3.991437 0.849556 17 6 0 1.709399 1.820417 1.366064 18 1 0 2.717571 1.456134 1.148571 19 6 0 0.194381 3.354495 2.252501 20 6 0 0.903125 1.197218 2.453579 21 8 0 0.874128 0.095207 2.977625 22 8 0 -0.496415 4.300586 2.596133 23 8 0 -0.003250 2.151206 2.957911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394882 0.000000 3 C 2.393744 2.714395 0.000000 4 C 1.397962 2.397017 1.393154 0.000000 5 H 1.100825 2.173621 3.394595 2.172785 0.000000 6 H 2.172497 3.398470 2.173383 1.100805 2.509789 7 C 2.500508 1.490778 2.519564 2.893447 3.480994 8 H 3.394060 2.153602 3.287918 3.834075 4.313896 9 H 2.992256 2.119254 3.261440 3.478087 3.835723 10 C 2.894288 2.521356 1.489586 2.498054 3.991443 11 H 3.830853 3.288464 2.147822 3.388756 4.928070 12 H 3.485654 3.265515 2.122309 2.992660 4.520884 13 H 3.395992 3.806973 1.102787 2.168658 4.308751 14 H 2.165283 1.103267 3.810269 3.397980 2.503575 15 C 3.068303 2.915811 2.176393 2.740594 3.885428 16 H 3.890748 3.581617 2.399766 3.395668 4.818895 17 C 2.720712 2.181661 2.938783 3.071619 3.378370 18 H 3.385203 2.413369 3.660725 3.923823 4.041689 19 C 3.462319 3.807683 2.832850 2.949922 3.980034 20 C 2.921929 2.882924 3.768083 3.408554 3.106419 21 O 3.484886 3.430795 4.834956 4.263313 3.320070 22 O 4.352309 4.886602 3.378579 3.546399 4.813484 23 O 3.371768 3.772144 3.705558 3.341861 3.530671 6 7 8 9 10 6 H 0.000000 7 C 3.989836 0.000000 8 H 4.932030 1.122873 0.000000 9 H 4.509737 1.126023 1.802186 0.000000 10 C 3.477374 1.522284 2.174036 2.172163 0.000000 11 H 4.308267 2.175846 2.279207 2.903629 1.122823 12 H 3.832254 2.172064 2.897205 2.266656 1.125732 13 H 2.511875 3.507963 4.164834 4.215469 2.205130 14 H 4.310994 2.207798 2.503861 2.577675 3.512339 15 C 3.422152 3.073822 3.216852 4.175632 2.709153 16 H 4.096107 3.277592 3.243440 4.348391 2.604117 17 C 3.885206 2.748079 2.731935 3.814850 3.119111 18 H 4.841134 2.706208 2.272383 3.699170 3.402332 19 C 3.159532 4.319696 4.619600 5.360954 3.877027 20 C 3.901402 3.934533 4.078413 4.889808 4.334065 21 O 4.679213 4.677451 4.784339 5.499874 5.328154 22 O 3.433033 5.303549 5.664638 6.303792 4.597742 23 O 3.485746 4.701599 4.992593 5.688663 4.671967 11 12 13 14 15 11 H 0.000000 12 H 1.801330 0.000000 13 H 2.487005 2.588897 0.000000 14 H 4.174382 4.215513 4.895799 0.000000 15 C 2.675184 3.781685 2.581557 3.685012 0.000000 16 H 2.136426 3.605979 2.515822 4.383978 1.093016 17 C 3.269233 4.219061 3.690965 2.599004 1.408980 18 H 3.391682 4.473193 4.451955 2.509340 2.237510 19 C 3.981728 4.833016 2.947219 4.527236 1.487408 20 C 4.639442 5.371364 4.451774 3.054920 2.328548 21 O 5.707361 6.322362 5.587193 3.227884 3.537249 22 O 4.643637 5.418350 3.097302 5.675733 2.502556 23 O 4.944078 5.654940 4.085462 4.210372 2.357774 16 17 18 19 20 16 H 0.000000 17 C 2.235129 0.000000 18 H 2.701240 1.093808 0.000000 19 C 2.250438 2.331189 3.344985 0.000000 20 C 3.353851 1.490350 2.249955 2.279604 0.000000 21 O 4.542236 2.504227 2.931867 3.407465 1.220611 22 O 2.929168 3.539763 4.529465 1.220807 3.407334 23 O 3.348064 2.361475 3.340615 1.408746 1.409241 21 22 23 21 O 0.000000 22 O 4.439497 0.000000 23 O 2.235467 2.234710 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 -0.894271 -0.764778 1.415170 2 6 0 -1.347386 -1.366454 0.241131 3 6 0 -1.289493 1.344914 0.355448 4 6 0 -0.871606 0.631640 1.476826 5 1 0 -0.416802 -1.364162 2.205472 6 1 0 -0.382115 1.142773 2.319983 7 6 0 -2.412069 -0.711587 -0.571284 8 1 0 -2.343258 -1.045360 -1.641193 9 1 0 -3.403536 -1.079232 -0.184299 10 6 0 -2.379415 0.808986 -0.506942 11 1 0 -2.286947 1.231048 -1.543304 12 1 0 -3.357255 1.185197 -0.095158 13 1 0 -1.123282 2.433513 0.296575 14 1 0 -1.245234 -2.457248 0.111015 15 6 0 0.280834 0.704532 -1.008616 16 1 0 -0.165672 1.355208 -1.764882 17 6 0 0.297461 -0.704189 -1.029902 18 1 0 -0.098052 -1.344548 -1.823581 19 6 0 1.473513 1.145947 -0.237218 20 6 0 1.485659 -1.133624 -0.239387 21 8 0 1.972903 -2.211415 0.062031 22 8 0 1.957689 2.228049 0.054324 23 8 0 2.164756 0.009675 0.227147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531658 0.8482375 0.6463420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7186297116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511777079098E-01 A.U. after 15 cycles Convg = 0.6990D-08 -V/T = 0.9989 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 0.005606939 -0.001518307 -0.000128055 2 6 -0.004990608 -0.001618364 -0.001511233 3 6 -0.003481775 -0.001201870 -0.002339031 4 6 0.002470721 0.003798703 0.001108551 5 1 0.000087620 0.000108467 -0.000348862 6 1 0.000268692 0.000032843 0.000006669 7 6 0.000099475 0.000097927 0.001274350 8 1 -0.000214416 -0.000553921 0.000129233 9 1 -0.000023009 0.000204556 -0.000044222 10 6 0.000718582 -0.000296440 -0.000106139 11 1 0.000222164 0.000189912 -0.001012692 12 1 -0.000147426 -0.000204701 -0.000037257 13 1 -0.000218990 -0.000428129 0.000942633 14 1 0.000306188 0.001277269 0.001498178 15 6 0.002930207 -0.002526449 0.002387564 16 1 -0.000065374 0.000079869 0.000686450 17 6 -0.001145584 0.003847379 -0.000076379 18 1 -0.001363600 -0.000259562 -0.001338464 19 6 -0.001500041 -0.000145086 -0.000644504 20 6 -0.000107681 -0.000386737 -0.000536451 21 8 -0.000058687 0.000579276 -0.000154566 22 8 0.000284551 -0.000394893 -0.000239010 23 8 0.000322052 -0.000681743 0.000483236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606939 RMS 0.001518522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005256367 RMS 0.000726703 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07184 -0.00086 0.00339 0.00522 0.00775 Eigenvalues --- 0.00864 0.01099 0.01569 0.01777 0.02003 Eigenvalues --- 0.02139 0.02620 0.02632 0.02847 0.03046 Eigenvalues --- 0.03163 0.03396 0.03522 0.03612 0.03703 Eigenvalues --- 0.03862 0.03908 0.04206 0.04504 0.05329 Eigenvalues --- 0.06286 0.06504 0.06670 0.07449 0.07504 Eigenvalues --- 0.08159 0.09494 0.09673 0.10220 0.10772 Eigenvalues --- 0.11845 0.12870 0.15157 0.15745 0.20320 Eigenvalues --- 0.21230 0.27812 0.29072 0.30404 0.31422 Eigenvalues --- 0.33267 0.35425 0.38656 0.39092 0.39863 Eigenvalues --- 0.39982 0.40046 0.40513 0.40575 0.40884 Eigenvalues --- 0.42076 0.44343 0.44918 0.48272 0.50610 Eigenvalues --- 0.67171 0.94657 0.95623 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 R18 1 0.63236 0.58442 -0.16782 0.12223 -0.11634 D74 D1 D13 D35 D29 1 -0.10731 0.10640 -0.10176 0.09238 -0.09089 RFO step: Lambda0=7.487555625D-05 Lambda=-1.03472014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06252468 RMS(Int)= 0.00220016 Iteration 2 RMS(Cart)= 0.00255962 RMS(Int)= 0.00066645 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00066644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 -0.00526 0.00000 -0.02508 -0.02447 2.61147 R2 2.64177 0.00137 0.00000 0.00209 0.00229 2.64406 R3 2.08026 -0.00026 0.00000 0.00031 0.00031 2.08057 R4 2.81716 -0.00061 0.00000 -0.00450 -0.00418 2.81298 R5 2.08487 -0.00073 0.00000 -0.00464 -0.00464 2.08024 R6 4.12274 -0.00082 0.00000 0.06835 0.06795 4.19069 R7 2.63268 -0.00362 0.00000 0.00124 0.00085 2.63353 R8 2.81491 0.00099 0.00000 -0.00518 -0.00504 2.80987 R9 2.08397 -0.00028 0.00000 0.00411 0.00411 2.08807 R10 4.11279 0.00132 0.00000 -0.11174 -0.11180 4.00099 R11 2.08022 -0.00024 0.00000 -0.00001 -0.00001 2.08021 R12 2.12192 -0.00019 0.00000 -0.00103 -0.00103 2.12090 R13 2.12788 -0.00005 0.00000 0.00196 0.00196 2.12984 R14 2.87670 0.00015 0.00000 0.00464 0.00518 2.88188 R15 2.12183 0.00010 0.00000 0.00251 0.00251 2.12434 R16 2.12733 0.00004 0.00000 -0.00137 -0.00137 2.12596 R17 2.06550 -0.00021 0.00000 0.00451 0.00451 2.07001 R18 2.66259 -0.00305 0.00000 -0.01277 -0.01349 2.64910 R19 2.81079 0.00041 0.00000 0.01834 0.01828 2.82908 R20 2.06700 -0.00090 0.00000 -0.00866 -0.00866 2.05834 R21 2.81635 -0.00022 0.00000 -0.01373 -0.01364 2.80271 R22 2.30699 -0.00053 0.00000 -0.00171 -0.00171 2.30528 R23 2.66214 0.00007 0.00000 0.00515 0.00507 2.66722 R24 2.30662 -0.00059 0.00000 0.00084 0.00084 2.30746 R25 2.66308 -0.00068 0.00000 0.00518 0.00519 2.66827 A1 2.06378 0.00028 0.00000 -0.00052 -0.00024 2.06354 A2 2.10632 -0.00015 0.00000 0.00598 0.00590 2.11221 A3 2.10040 -0.00014 0.00000 -0.00498 -0.00519 2.09520 A4 2.09577 0.00023 0.00000 0.00753 0.00628 2.10206 A5 2.08939 0.00020 0.00000 0.01983 0.01810 2.10749 A6 1.68556 -0.00105 0.00000 -0.04134 -0.04100 1.64456 A7 2.02213 -0.00011 0.00000 0.00478 0.00436 2.02649 A8 1.65852 0.00063 0.00000 -0.00900 -0.00941 1.64911 A9 1.73312 -0.00031 0.00000 -0.02737 -0.02695 1.70617 A10 2.09587 -0.00018 0.00000 0.00955 0.00845 2.10432 A11 2.09805 -0.00012 0.00000 -0.02329 -0.02311 2.07494 A12 1.70865 -0.00149 0.00000 -0.00718 -0.00684 1.70180 A13 2.02031 0.00049 0.00000 -0.00248 -0.00246 2.01785 A14 1.63005 0.00106 0.00000 0.00475 0.00453 1.63458 A15 1.71959 0.00003 0.00000 0.04546 0.04548 1.76507 A16 2.06128 0.00048 0.00000 0.00737 0.00661 2.06790 A17 2.09995 -0.00015 0.00000 -0.00380 -0.00342 2.09654 A18 2.10851 -0.00031 0.00000 -0.00558 -0.00529 2.10322 A19 1.92294 -0.00023 0.00000 0.00160 0.00178 1.92472 A20 1.87352 -0.00026 0.00000 -0.00509 -0.00467 1.86886 A21 1.98278 0.00042 0.00000 -0.00175 -0.00291 1.97988 A22 1.85915 0.00005 0.00000 0.00429 0.00416 1.86330 A23 1.91333 0.00004 0.00000 0.01004 0.01066 1.92398 A24 1.90762 -0.00005 0.00000 -0.00920 -0.00919 1.89844 A25 1.98182 -0.00095 0.00000 0.00428 0.00285 1.98467 A26 1.91651 0.00056 0.00000 -0.00378 -0.00320 1.91331 A27 1.87922 0.00037 0.00000 0.00909 0.00932 1.88854 A28 1.91583 0.00016 0.00000 -0.00837 -0.00795 1.90788 A29 1.90778 0.00024 0.00000 0.00256 0.00291 1.91069 A30 1.85828 -0.00034 0.00000 -0.00391 -0.00410 1.85418 A31 1.53453 0.00047 0.00000 0.03166 0.03197 1.56651 A32 1.88827 -0.00064 0.00000 -0.00955 -0.01080 1.87747 A33 1.73776 -0.00044 0.00000 0.01675 0.01769 1.75545 A34 2.20131 0.00006 0.00000 0.00692 0.00647 2.20778 A35 2.10567 0.00000 0.00000 -0.02231 -0.02288 2.08279 A36 1.87034 0.00019 0.00000 -0.00509 -0.00486 1.86549 A37 1.86064 0.00111 0.00000 0.02045 0.01978 1.88043 A38 1.54320 -0.00053 0.00000 -0.09123 -0.08990 1.45330 A39 1.77685 -0.00104 0.00000 -0.03583 -0.03550 1.74135 A40 2.20437 -0.00010 0.00000 0.03484 0.03274 2.23711 A41 1.86449 0.00031 0.00000 0.01164 0.01150 1.87599 A42 2.09957 -0.00001 0.00000 0.00981 0.00484 2.10441 A43 2.35310 -0.00004 0.00000 -0.00662 -0.00653 2.34658 A44 1.90185 -0.00007 0.00000 -0.00393 -0.00411 1.89774 A45 2.02820 0.00011 0.00000 0.01056 0.01065 2.03885 A46 2.35134 -0.00002 0.00000 0.00400 0.00397 2.35531 A47 1.90289 0.00034 0.00000 -0.00024 -0.00019 1.90270 A48 2.02890 -0.00031 0.00000 -0.00375 -0.00377 2.02513 A49 1.88472 -0.00075 0.00000 -0.00175 -0.00191 1.88281 D1 -0.57340 0.00004 0.00000 0.03053 0.03071 -0.54269 D2 2.99355 -0.00077 0.00000 -0.05621 -0.05701 2.93654 D3 1.16688 0.00019 0.00000 -0.00354 -0.00396 1.16292 D4 2.73811 0.00010 0.00000 0.02783 0.02815 2.76626 D5 0.02187 -0.00072 0.00000 -0.05891 -0.05957 -0.03770 D6 -1.80480 0.00025 0.00000 -0.00624 -0.00652 -1.81131 D7 -0.01212 0.00020 0.00000 -0.04420 -0.04438 -0.05650 D8 -2.97976 0.00005 0.00000 -0.03078 -0.03090 -3.01066 D9 2.96015 0.00014 0.00000 -0.04041 -0.04073 2.91942 D10 -0.00748 0.00000 0.00000 -0.02699 -0.02725 -0.03474 D11 2.70902 -0.00016 0.00000 0.06004 0.05977 2.76879 D12 -1.55648 -0.00037 0.00000 0.06313 0.06303 -1.49346 D13 0.55455 -0.00035 0.00000 0.04692 0.04652 0.60108 D14 -0.84221 0.00069 0.00000 0.14709 0.14680 -0.69540 D15 1.17548 0.00049 0.00000 0.15018 0.15006 1.32554 D16 -2.99667 0.00051 0.00000 0.13396 0.13356 -2.86312 D17 0.95339 0.00064 0.00000 0.11248 0.11237 1.06576 D18 2.97108 0.00044 0.00000 0.11557 0.11562 3.08670 D19 -1.20107 0.00045 0.00000 0.09935 0.09912 -1.10195 D20 -1.05097 -0.00008 0.00000 0.03843 0.03803 -1.01295 D21 3.00561 0.00000 0.00000 0.02986 0.03057 3.03617 D22 0.89986 0.00022 0.00000 0.04376 0.04263 0.94249 D23 1.06270 0.00009 0.00000 0.03731 0.03658 1.09928 D24 -1.16391 0.00017 0.00000 0.02875 0.02912 -1.13479 D25 3.01353 0.00039 0.00000 0.04264 0.04118 3.05471 D26 3.10933 0.00006 0.00000 0.03515 0.03447 -3.13939 D27 0.88273 0.00014 0.00000 0.02659 0.02700 0.90973 D28 -1.22302 0.00036 0.00000 0.04048 0.03907 -1.18395 D29 0.59310 -0.00031 0.00000 -0.01983 -0.02019 0.57291 D30 -2.72334 -0.00015 0.00000 -0.03313 -0.03352 -2.75686 D31 -2.95529 0.00035 0.00000 -0.06606 -0.06603 -3.02132 D32 0.01146 0.00051 0.00000 -0.07935 -0.07936 -0.06790 D33 -1.12772 -0.00061 0.00000 -0.02324 -0.02326 -1.15098 D34 1.83902 -0.00044 0.00000 -0.03654 -0.03659 1.80243 D35 -0.56195 0.00038 0.00000 0.09630 0.09629 -0.46566 D36 -2.71408 0.00043 0.00000 0.10702 0.10703 -2.60704 D37 1.55266 0.00034 0.00000 0.10863 0.10846 1.66112 D38 2.96906 -0.00012 0.00000 0.14540 0.14546 3.11452 D39 0.81693 -0.00007 0.00000 0.15613 0.15621 0.97314 D40 -1.19951 -0.00016 0.00000 0.15773 0.15763 -1.04188 D41 1.20353 -0.00076 0.00000 0.09244 0.09252 1.29605 D42 -0.94860 -0.00071 0.00000 0.10316 0.10327 -0.84533 D43 -2.96505 -0.00080 0.00000 0.10477 0.10469 -2.86036 D44 -3.10594 0.00025 0.00000 0.06890 0.06814 -3.03780 D45 0.95157 0.00014 0.00000 0.05122 0.05105 1.00262 D46 -0.99863 0.00031 0.00000 0.05274 0.05244 -0.94619 D47 1.06521 0.00045 0.00000 0.05931 0.05968 1.12489 D48 -1.16046 0.00034 0.00000 0.04162 0.04259 -1.11787 D49 -3.11066 0.00051 0.00000 0.04314 0.04398 -3.06668 D50 -0.97129 -0.00026 0.00000 0.05446 0.05406 -0.91723 D51 3.08623 -0.00037 0.00000 0.03678 0.03697 3.12319 D52 1.13603 -0.00020 0.00000 0.03830 0.03836 1.17439 D53 0.00009 0.00026 0.00000 -0.09735 -0.09760 -0.09751 D54 2.15259 0.00043 0.00000 -0.10556 -0.10574 2.04685 D55 -2.09843 0.00025 0.00000 -0.11357 -0.11353 -2.21196 D56 -2.15962 0.00022 0.00000 -0.10584 -0.10601 -2.26563 D57 -0.00711 0.00039 0.00000 -0.11406 -0.11415 -0.12126 D58 2.02505 0.00021 0.00000 -0.12206 -0.12194 1.90311 D59 2.09188 0.00017 0.00000 -0.11145 -0.11176 1.98012 D60 -2.03881 0.00034 0.00000 -0.11967 -0.11989 -2.15870 D61 -0.00665 0.00016 0.00000 -0.12767 -0.12768 -0.13433 D62 0.05470 -0.00034 0.00000 -0.05567 -0.05627 -0.00157 D63 1.80990 -0.00019 0.00000 -0.14403 -0.14556 1.66434 D64 -1.83471 0.00024 0.00000 -0.02876 -0.02940 -1.86411 D65 -1.70990 -0.00048 0.00000 -0.09329 -0.09320 -1.80310 D66 0.04530 -0.00033 0.00000 -0.18164 -0.18249 -0.13719 D67 2.68387 0.00011 0.00000 -0.06637 -0.06633 2.61754 D68 1.91405 -0.00102 0.00000 -0.04291 -0.04288 1.87117 D69 -2.61394 -0.00087 0.00000 -0.13126 -0.13216 -2.74610 D70 0.02464 -0.00043 0.00000 -0.01599 -0.01600 0.00863 D71 -1.21829 -0.00040 0.00000 0.01567 0.01518 -1.20311 D72 1.93336 -0.00033 0.00000 0.01429 0.01342 1.94678 D73 0.40965 -0.00012 0.00000 0.05861 0.05816 0.46781 D74 -2.72188 -0.00004 0.00000 0.05723 0.05639 -2.66548 D75 3.10065 0.00041 0.00000 0.02091 0.02139 3.12204 D76 -0.03088 0.00048 0.00000 0.01952 0.01962 -0.01126 D77 1.19553 -0.00068 0.00000 -0.00538 -0.00452 1.19101 D78 -1.95870 -0.00066 0.00000 -0.00429 -0.00350 -1.96220 D79 -3.13972 0.00022 0.00000 0.00651 0.00645 -3.13327 D80 -0.01077 0.00024 0.00000 0.00759 0.00746 -0.00330 D81 -0.46485 0.00058 0.00000 0.12207 0.12150 -0.34336 D82 2.66410 0.00061 0.00000 0.12315 0.12251 2.78661 D83 0.02400 -0.00034 0.00000 -0.01458 -0.01483 0.00917 D84 -3.10964 -0.00028 0.00000 -0.01558 -0.01615 -3.12579 D85 -0.00861 0.00006 0.00000 0.00443 0.00477 -0.00384 D86 3.12297 0.00008 0.00000 0.00535 0.00563 3.12860 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.232461 0.001800 NO RMS Displacement 0.062470 0.001200 NO Predicted change in Energy=-7.337841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345863 0.945126 -0.134785 2 6 0 0.990551 0.712428 -0.398566 3 6 0 0.078431 3.267804 -0.564558 4 6 0 -0.825856 2.253998 -0.253754 5 1 0 -0.980974 0.163321 0.309727 6 1 0 -1.850444 2.497910 0.066376 7 6 0 1.717461 1.541847 -1.398308 8 1 0 2.823409 1.493492 -1.213467 9 1 0 1.536206 1.076725 -2.408791 10 6 0 1.251868 2.993583 -1.435634 11 1 0 2.104530 3.665133 -1.142884 12 1 0 0.979317 3.273040 -2.490746 13 1 0 -0.268857 4.316626 -0.547166 14 1 0 1.456750 -0.249747 -0.136522 15 6 0 1.213100 3.183287 1.220954 16 1 0 1.777509 4.064955 0.898441 17 6 0 1.706951 1.877395 1.347130 18 1 0 2.679454 1.493008 1.042340 19 6 0 0.129950 3.339146 2.242595 20 6 0 0.937432 1.212289 2.426553 21 8 0 0.955084 0.105798 2.942636 22 8 0 -0.605981 4.253644 2.574657 23 8 0 -0.009590 2.122577 2.944466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381930 0.000000 3 C 2.399909 2.718357 0.000000 4 C 1.399175 2.386785 1.393606 0.000000 5 H 1.100988 2.165665 3.394779 2.170829 0.000000 6 H 2.171490 3.387532 2.170570 1.100799 2.503099 7 C 2.491962 1.488563 2.522000 2.878476 3.478400 8 H 3.392425 2.152555 3.332292 3.849227 4.308457 9 H 2.954760 2.114582 3.213585 3.407270 3.815867 10 C 2.905362 2.519418 1.486918 2.502152 4.005278 11 H 3.797253 3.242442 2.144157 3.371797 4.888057 12 H 3.567329 3.306672 2.126457 3.049791 4.621227 13 H 3.397500 3.820790 1.104961 2.156566 4.300154 14 H 2.162670 1.100813 3.802124 3.390099 2.512421 15 C 3.045942 2.962687 2.117232 2.682477 3.842459 16 H 3.912749 3.679806 2.379639 3.374112 4.814412 17 C 2.698008 2.217618 2.870517 3.019895 3.352490 18 H 3.292164 2.353276 3.535158 3.813943 3.962767 19 C 3.407296 3.823089 2.808532 2.884938 3.880205 20 C 2.877269 2.869491 3.729580 3.373186 3.043282 21 O 3.444917 3.396010 4.802834 4.243043 3.268614 22 O 4.284277 4.891746 3.360799 3.470855 4.690551 23 O 3.313798 3.763597 3.692227 3.303357 3.424050 6 7 8 9 10 6 H 0.000000 7 C 3.973576 0.000000 8 H 4.948915 1.122330 0.000000 9 H 4.428953 1.127061 1.805377 0.000000 10 C 3.482251 1.525027 2.183889 2.168462 0.000000 11 H 4.297271 2.173340 2.288623 2.936898 1.124151 12 H 3.891946 2.176076 2.863373 2.267298 1.125008 13 H 2.487083 3.517002 4.239829 4.149802 2.202822 14 H 4.304454 2.206782 2.463017 2.632309 3.499837 15 C 3.344861 3.131970 3.372671 4.209162 2.663634 16 H 4.038565 3.412438 3.488049 4.463802 2.621458 17 C 3.831505 2.765888 2.819666 3.844108 3.032614 18 H 4.741552 2.623848 2.260395 3.659318 3.229563 19 C 3.060321 4.359662 4.754527 5.360177 3.861020 20 C 3.872404 3.917476 4.109225 4.874163 4.264782 21 O 4.676116 4.635434 4.763352 5.469750 5.253249 22 O 3.304960 5.341973 5.807671 6.286217 4.595845 23 O 3.437007 4.709526 5.070506 5.669272 4.640603 11 12 13 14 15 11 H 0.000000 12 H 1.799048 0.000000 13 H 2.532250 2.534662 0.000000 14 H 4.093736 4.263841 4.898787 0.000000 15 C 2.571877 3.720138 2.570390 3.699707 0.000000 16 H 2.105661 3.570830 2.518081 4.448673 1.095404 17 C 3.090995 4.148080 3.666337 2.605486 1.401843 18 H 3.134305 4.306004 4.380855 2.433499 2.244803 19 C 3.932772 4.809398 2.982831 4.505635 1.497083 20 C 4.485470 5.331817 4.464868 2.996097 2.326863 21 O 5.539094 6.289169 5.604268 3.139951 3.535774 22 O 4.638246 5.397505 3.140605 5.646758 2.507436 23 O 4.853392 5.642962 4.131896 4.155786 2.364439 16 17 18 19 20 16 H 0.000000 17 C 2.234216 0.000000 18 H 2.729308 1.089226 0.000000 19 C 2.246775 2.329271 3.368800 0.000000 20 C 3.343435 1.483132 2.242653 2.282408 0.000000 21 O 4.531009 2.499900 2.917007 3.409611 1.221055 22 O 2.919988 3.535963 4.556665 1.219904 3.413780 23 O 3.339577 2.357564 3.353416 1.411430 1.411987 21 22 23 21 O 0.000000 22 O 4.447129 0.000000 23 O 2.235620 2.243633 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 -0.854950 -0.710643 1.425521 2 6 0 -1.377877 -1.341413 0.312683 3 6 0 -1.243507 1.373596 0.301005 4 6 0 -0.816995 0.687971 1.436850 5 1 0 -0.336934 -1.282549 2.210861 6 1 0 -0.297264 1.219955 2.248411 7 6 0 -2.455470 -0.693943 -0.484435 8 1 0 -2.485827 -1.125257 -1.520134 9 1 0 -3.434846 -0.958461 0.006604 10 6 0 -2.333206 0.824808 -0.548885 11 1 0 -2.174714 1.140084 -1.616216 12 1 0 -3.302781 1.293294 -0.223174 13 1 0 -1.109608 2.469546 0.257382 14 1 0 -1.256005 -2.426298 0.171399 15 6 0 0.288751 0.722226 -1.006884 16 1 0 -0.091370 1.397641 -1.780986 17 6 0 0.255388 -0.678972 -1.033217 18 1 0 -0.246291 -1.327098 -1.750619 19 6 0 1.503259 1.113609 -0.223911 20 6 0 1.427197 -1.167138 -0.266252 21 8 0 1.876054 -2.267055 0.016034 22 8 0 2.012757 2.177399 0.087424 23 8 0 2.158702 -0.058028 0.211745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584175 0.8608456 0.6513551 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9038680891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502589581284E-01 A.U. after 15 cycles Convg = 0.8457D-08 -V/T = 0.9989 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 -0.003941764 -0.001210378 0.000405096 2 6 0.003729781 -0.002066118 -0.001939513 3 6 -0.009377718 -0.000819617 -0.005531446 4 6 -0.000123062 0.004558244 0.000281336 5 1 -0.000169785 -0.000249360 -0.000369744 6 1 -0.000127393 -0.000032044 -0.000334944 7 6 -0.001890003 0.001498301 -0.001290359 8 1 -0.000472477 0.000466596 -0.000075720 9 1 0.000768685 -0.000182704 0.000220778 10 6 0.005294212 -0.001487058 -0.002035559 11 1 0.000119881 0.000372136 -0.001704308 12 1 -0.000501357 -0.000879416 -0.000191290 13 1 0.001895026 -0.000324260 0.002394595 14 1 -0.000362495 -0.001344191 0.000019650 15 6 0.000727251 0.003343798 0.008499852 16 1 -0.000354498 -0.000766098 -0.000222355 17 6 0.001459957 -0.001052994 -0.000060980 18 1 0.003258214 0.002034896 0.001276451 19 6 0.002099075 -0.004137225 -0.000388231 20 6 -0.002651576 -0.000229260 0.002387037 21 8 0.000032917 0.000663424 -0.000154369 22 8 0.000125321 -0.001208662 0.000549300 23 8 0.000461807 0.003051991 -0.001735278 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377718 RMS 0.002382325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006654473 RMS 0.001128717 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07131 -0.00037 0.00433 0.00699 0.00774 Eigenvalues --- 0.00900 0.01098 0.01604 0.01770 0.01999 Eigenvalues --- 0.02155 0.02617 0.02630 0.02885 0.03045 Eigenvalues --- 0.03178 0.03375 0.03524 0.03598 0.03714 Eigenvalues --- 0.03864 0.03902 0.04160 0.04489 0.05334 Eigenvalues --- 0.06290 0.06504 0.06723 0.07460 0.07544 Eigenvalues --- 0.08126 0.09503 0.09634 0.10231 0.10773 Eigenvalues --- 0.11793 0.12816 0.15150 0.15609 0.20353 Eigenvalues --- 0.21228 0.27786 0.28973 0.30401 0.31419 Eigenvalues --- 0.33281 0.35391 0.38671 0.39096 0.39862 Eigenvalues --- 0.39989 0.40048 0.40515 0.40580 0.40893 Eigenvalues --- 0.42072 0.44321 0.44946 0.48258 0.50637 Eigenvalues --- 0.67103 0.94660 0.95627 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.61767 -0.59108 0.16988 0.11808 -0.11587 D1 D35 D74 D13 D29 1 -0.11126 -0.10350 0.10141 0.09781 0.09475 RFO step: Lambda0=3.504017030D-04 Lambda=-2.67217982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10067030 RMS(Int)= 0.00387938 Iteration 2 RMS(Cart)= 0.00490295 RMS(Int)= 0.00136126 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00136124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00429 0.00000 0.04372 0.04386 2.65533 R2 2.64406 0.00212 0.00000 0.00026 0.00111 2.64517 R3 2.08057 0.00013 0.00000 -0.00133 -0.00133 2.07924 R4 2.81298 0.00137 0.00000 -0.00099 -0.00129 2.81169 R5 2.08024 0.00103 0.00000 0.00189 0.00189 2.08212 R6 4.19069 0.00496 0.00000 -0.08803 -0.08867 4.10202 R7 2.63353 -0.00169 0.00000 -0.01890 -0.01822 2.61531 R8 2.80987 0.00542 0.00000 0.01416 0.01445 2.82431 R9 2.08807 -0.00087 0.00000 -0.00718 -0.00718 2.08089 R10 4.00099 0.00665 0.00000 0.09545 0.09564 4.09663 R11 2.08021 0.00001 0.00000 0.00073 0.00073 2.08094 R12 2.12090 -0.00050 0.00000 -0.00305 -0.00305 2.11785 R13 2.12984 -0.00025 0.00000 0.00041 0.00041 2.13025 R14 2.88188 -0.00098 0.00000 -0.01043 -0.01054 2.87134 R15 2.12434 -0.00013 0.00000 -0.00170 -0.00170 2.12264 R16 2.12596 0.00008 0.00000 0.00060 0.00060 2.12656 R17 2.07001 -0.00073 0.00000 -0.00414 -0.00414 2.06588 R18 2.64910 0.00082 0.00000 0.01222 0.01103 2.66013 R19 2.82908 -0.00212 0.00000 -0.02190 -0.02209 2.80699 R20 2.05834 0.00183 0.00000 0.00713 0.00713 2.06547 R21 2.80271 0.00194 0.00000 0.01444 0.01445 2.81716 R22 2.30528 -0.00083 0.00000 0.00108 0.00108 2.30636 R23 2.66722 -0.00333 0.00000 -0.01467 -0.01444 2.65278 R24 2.30746 -0.00067 0.00000 -0.00200 -0.00200 2.30546 R25 2.66827 -0.00101 0.00000 -0.00477 -0.00444 2.66383 A1 2.06354 -0.00053 0.00000 -0.00247 -0.00366 2.05988 A2 2.11221 0.00018 0.00000 -0.00329 -0.00270 2.10951 A3 2.09520 0.00033 0.00000 0.00472 0.00510 2.10031 A4 2.10206 -0.00096 0.00000 -0.04523 -0.04758 2.05447 A5 2.10749 0.00018 0.00000 -0.00310 -0.00388 2.10361 A6 1.64456 -0.00025 0.00000 0.08521 0.08503 1.72959 A7 2.02649 0.00053 0.00000 0.02132 0.02069 2.04718 A8 1.64911 0.00125 0.00000 0.01857 0.01886 1.66796 A9 1.70617 -0.00023 0.00000 -0.02447 -0.02283 1.68334 A10 2.10432 0.00018 0.00000 0.00261 0.00193 2.10625 A11 2.07494 -0.00036 0.00000 0.02375 0.02306 2.09800 A12 1.70180 -0.00030 0.00000 -0.01574 -0.01646 1.68534 A13 2.01785 0.00038 0.00000 -0.00101 -0.00143 2.01642 A14 1.63458 0.00066 0.00000 0.00492 0.00398 1.63857 A15 1.76507 -0.00079 0.00000 -0.04816 -0.04637 1.71870 A16 2.06790 0.00034 0.00000 -0.00621 -0.00698 2.06092 A17 2.09654 -0.00023 0.00000 -0.00072 -0.00052 2.09601 A18 2.10322 -0.00007 0.00000 0.00662 0.00704 2.11026 A19 1.92472 -0.00010 0.00000 0.01592 0.01652 1.94125 A20 1.86886 -0.00033 0.00000 -0.00943 -0.00832 1.86054 A21 1.97988 0.00108 0.00000 -0.00658 -0.00936 1.97052 A22 1.86330 0.00000 0.00000 -0.00345 -0.00384 1.85946 A23 1.92398 -0.00074 0.00000 -0.00043 0.00022 1.92421 A24 1.89844 0.00005 0.00000 0.00367 0.00461 1.90305 A25 1.98467 -0.00066 0.00000 -0.00059 -0.00218 1.98249 A26 1.91331 0.00105 0.00000 0.00487 0.00570 1.91901 A27 1.88854 -0.00010 0.00000 -0.01334 -0.01322 1.87532 A28 1.90788 -0.00032 0.00000 0.00438 0.00412 1.91199 A29 1.91069 0.00034 0.00000 0.00132 0.00245 1.91313 A30 1.85418 -0.00029 0.00000 0.00350 0.00328 1.85746 A31 1.56651 0.00004 0.00000 -0.04656 -0.04489 1.52162 A32 1.87747 0.00003 0.00000 -0.00581 -0.01097 1.86650 A33 1.75545 0.00017 0.00000 0.03375 0.03573 1.79117 A34 2.20778 -0.00042 0.00000 -0.00447 -0.00476 2.20301 A35 2.08279 0.00074 0.00000 0.02094 0.02097 2.10375 A36 1.86549 -0.00039 0.00000 -0.00193 -0.00157 1.86392 A37 1.88043 -0.00039 0.00000 0.00101 -0.00489 1.87554 A38 1.45330 0.00113 0.00000 0.11763 0.12082 1.57411 A39 1.74135 0.00042 0.00000 -0.06326 -0.06065 1.68070 A40 2.23711 -0.00061 0.00000 -0.03615 -0.03825 2.19886 A41 1.87599 -0.00089 0.00000 -0.00696 -0.00775 1.86824 A42 2.10441 0.00111 0.00000 0.01669 0.01712 2.12153 A43 2.34658 0.00048 0.00000 0.00906 0.00938 2.35596 A44 1.89774 0.00144 0.00000 0.01222 0.01156 1.90929 A45 2.03885 -0.00192 0.00000 -0.02131 -0.02097 2.01788 A46 2.35531 0.00041 0.00000 -0.00283 -0.00263 2.35268 A47 1.90270 -0.00068 0.00000 -0.00357 -0.00398 1.89871 A48 2.02513 0.00027 0.00000 0.00644 0.00664 2.03178 A49 1.88281 0.00052 0.00000 0.00064 0.00041 1.88322 D1 -0.54269 -0.00076 0.00000 -0.09169 -0.09088 -0.63357 D2 2.93654 0.00001 0.00000 -0.00200 -0.00369 2.93285 D3 1.16292 0.00040 0.00000 -0.02555 -0.02933 1.13359 D4 2.76626 -0.00071 0.00000 -0.08510 -0.08305 2.68321 D5 -0.03770 0.00005 0.00000 0.00459 0.00414 -0.03356 D6 -1.81131 0.00045 0.00000 -0.01896 -0.02150 -1.83282 D7 -0.05650 0.00043 0.00000 0.02123 0.02157 -0.03494 D8 -3.01066 0.00026 0.00000 0.02238 0.02351 -2.98715 D9 2.91942 0.00038 0.00000 0.01393 0.01302 2.93243 D10 -0.03474 0.00020 0.00000 0.01507 0.01496 -0.01978 D11 2.76879 0.00026 0.00000 0.14174 0.14008 2.90887 D12 -1.49346 0.00003 0.00000 0.14065 0.13938 -1.35408 D13 0.60108 0.00051 0.00000 0.13484 0.13398 0.73505 D14 -0.69540 -0.00052 0.00000 0.05223 0.05170 -0.64370 D15 1.32554 -0.00075 0.00000 0.05114 0.05099 1.37653 D16 -2.86312 -0.00026 0.00000 0.04533 0.04559 -2.81753 D17 1.06576 -0.00005 0.00000 0.03791 0.03956 1.10532 D18 3.08670 -0.00028 0.00000 0.03682 0.03885 3.12555 D19 -1.10195 0.00021 0.00000 0.03101 0.03345 -1.06851 D20 -1.01295 0.00055 0.00000 0.16491 0.16523 -0.84772 D21 3.03617 0.00088 0.00000 0.16603 0.16356 -3.08345 D22 0.94249 -0.00038 0.00000 0.13136 0.13156 1.07404 D23 1.09928 -0.00029 0.00000 0.13321 0.13451 1.23379 D24 -1.13479 0.00004 0.00000 0.13432 0.13285 -1.00193 D25 3.05471 -0.00122 0.00000 0.09965 0.10085 -3.12763 D26 -3.13939 0.00045 0.00000 0.15471 0.15540 -2.98398 D27 0.90973 0.00078 0.00000 0.15583 0.15374 1.06348 D28 -1.18395 -0.00047 0.00000 0.12116 0.12174 -1.06222 D29 0.57291 0.00023 0.00000 0.00583 0.00612 0.57903 D30 -2.75686 0.00039 0.00000 0.00386 0.00330 -2.75356 D31 -3.02132 0.00082 0.00000 0.06854 0.06975 -2.95157 D32 -0.06790 0.00098 0.00000 0.06656 0.06693 -0.00097 D33 -1.15098 -0.00041 0.00000 0.00916 0.01116 -1.13982 D34 1.80243 -0.00025 0.00000 0.00718 0.00834 1.81077 D35 -0.46566 -0.00064 0.00000 0.03978 0.03923 -0.42642 D36 -2.60704 -0.00055 0.00000 0.03085 0.03112 -2.57592 D37 1.66112 -0.00071 0.00000 0.03145 0.03151 1.69263 D38 3.11452 -0.00104 0.00000 -0.02707 -0.02761 3.08691 D39 0.97314 -0.00094 0.00000 -0.03600 -0.03573 0.93741 D40 -1.04188 -0.00111 0.00000 -0.03541 -0.03534 -1.07722 D41 1.29605 -0.00055 0.00000 0.02477 0.02268 1.31873 D42 -0.84533 -0.00046 0.00000 0.01584 0.01456 -0.83077 D43 -2.86036 -0.00062 0.00000 0.01644 0.01496 -2.84540 D44 -3.03780 0.00067 0.00000 0.12040 0.12004 -2.91776 D45 1.00262 0.00111 0.00000 0.14533 0.14413 1.14675 D46 -0.94619 0.00146 0.00000 0.13535 0.13474 -0.81145 D47 1.12489 0.00041 0.00000 0.11924 0.11985 1.24474 D48 -1.11787 0.00084 0.00000 0.14416 0.14394 -0.97394 D49 -3.06668 0.00119 0.00000 0.13418 0.13455 -2.93213 D50 -0.91723 -0.00001 0.00000 0.12732 0.12789 -0.78934 D51 3.12319 0.00042 0.00000 0.15225 0.15197 -3.00802 D52 1.17439 0.00077 0.00000 0.14226 0.14258 1.31697 D53 -0.09751 -0.00032 0.00000 -0.11202 -0.11260 -0.21011 D54 2.04685 0.00034 0.00000 -0.10283 -0.10362 1.94323 D55 -2.21196 0.00000 0.00000 -0.09542 -0.09594 -2.30791 D56 -2.26563 -0.00042 0.00000 -0.12779 -0.12758 -2.39321 D57 -0.12126 0.00024 0.00000 -0.11860 -0.11861 -0.23987 D58 1.90311 -0.00010 0.00000 -0.11119 -0.11093 1.79218 D59 1.98012 -0.00003 0.00000 -0.12552 -0.12576 1.85436 D60 -2.15870 0.00063 0.00000 -0.11633 -0.11679 -2.27549 D61 -0.13433 0.00030 0.00000 -0.10892 -0.10911 -0.24344 D62 -0.00157 -0.00010 0.00000 -0.16231 -0.16151 -0.16308 D63 1.66434 0.00085 0.00000 -0.01907 -0.02177 1.64257 D64 -1.86411 -0.00003 0.00000 -0.08811 -0.08818 -1.95229 D65 -1.80310 0.00003 0.00000 -0.09283 -0.09091 -1.89401 D66 -0.13719 0.00097 0.00000 0.05041 0.04883 -0.08836 D67 2.61754 0.00010 0.00000 -0.01862 -0.01758 2.59997 D68 1.87117 -0.00006 0.00000 -0.12746 -0.12648 1.74469 D69 -2.74610 0.00088 0.00000 0.01578 0.01326 -2.73284 D70 0.00863 0.00001 0.00000 -0.05326 -0.05314 -0.04451 D71 -1.20311 -0.00013 0.00000 0.03695 0.03388 -1.16923 D72 1.94678 -0.00008 0.00000 0.04146 0.03759 1.98437 D73 0.46781 0.00020 0.00000 0.00715 0.00748 0.47529 D74 -2.66548 0.00025 0.00000 0.01166 0.01120 -2.65429 D75 3.12204 -0.00011 0.00000 0.03030 0.03181 -3.12934 D76 -0.01126 -0.00006 0.00000 0.03481 0.03553 0.02427 D77 1.19101 0.00077 0.00000 0.07760 0.08076 1.27178 D78 -1.96220 0.00056 0.00000 0.08207 0.08532 -1.87688 D79 -3.13327 0.00024 0.00000 0.05054 0.04976 -3.08352 D80 -0.00330 0.00003 0.00000 0.05500 0.05432 0.05101 D81 -0.34336 -0.00097 0.00000 -0.02569 -0.02741 -0.37076 D82 2.78661 -0.00118 0.00000 -0.02123 -0.02285 2.76377 D83 0.00917 0.00008 0.00000 -0.00043 -0.00129 0.00788 D84 -3.12579 0.00011 0.00000 0.00305 0.00149 -3.12429 D85 -0.00384 -0.00006 0.00000 -0.03253 -0.03180 -0.03564 D86 3.12860 -0.00022 0.00000 -0.02907 -0.02824 3.10036 Item Value Threshold Converged? Maximum Force 0.006654 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.460655 0.001800 NO RMS Displacement 0.100395 0.001200 NO Predicted change in Energy=-1.771067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405001 1.019375 -0.134604 2 6 0 0.962956 0.751006 -0.310914 3 6 0 0.096064 3.301256 -0.624990 4 6 0 -0.846396 2.334681 -0.320271 5 1 0 -1.077485 0.263232 0.297418 6 1 0 -1.876956 2.614391 -0.051353 7 6 0 1.680850 1.491915 -1.383046 8 1 0 2.791296 1.383195 -1.277706 9 1 0 1.401205 0.999308 -2.357673 10 6 0 1.299706 2.961552 -1.443260 11 1 0 2.172826 3.589839 -1.119818 12 1 0 1.076642 3.250654 -2.507693 13 1 0 -0.176931 4.367802 -0.602445 14 1 0 1.390332 -0.212247 0.010768 15 6 0 1.166651 3.205662 1.257626 16 1 0 1.663817 4.132712 0.960097 17 6 0 1.758226 1.930307 1.328818 18 1 0 2.776242 1.676554 1.022382 19 6 0 0.068118 3.225633 2.257240 20 6 0 1.062905 1.186311 2.417588 21 8 0 1.198852 0.087925 2.930870 22 8 0 -0.762950 4.047043 2.609617 23 8 0 0.029468 1.995278 2.932041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405138 0.000000 3 C 2.387159 2.711812 0.000000 4 C 1.399761 2.404552 1.383963 0.000000 5 H 1.100286 2.184351 3.384915 2.173901 0.000000 6 H 2.172017 3.406564 2.166484 1.101185 2.507738 7 C 2.476425 1.487880 2.521887 2.868226 3.455725 8 H 3.413995 2.162679 3.371835 3.880053 4.324673 9 H 2.864406 2.107828 3.162997 3.314504 3.706106 10 C 2.896663 2.506416 1.494563 2.501964 3.995238 11 H 3.771356 3.190154 2.154315 3.366066 4.862036 12 H 3.578467 3.329716 2.123361 3.053178 4.629644 13 H 3.388637 3.803360 1.101161 2.159025 4.297471 14 H 2.182029 1.101811 3.797898 3.405787 2.529500 15 C 3.031212 2.920128 2.167842 2.701986 3.823093 16 H 3.895029 3.680029 2.379426 3.342668 4.788189 17 C 2.766036 2.170697 2.908548 3.109192 3.447344 18 H 3.448305 2.433582 3.540741 3.919102 4.168244 19 C 3.288212 3.676946 2.883358 2.876404 3.732175 20 C 2.948949 2.764815 3.829498 3.529881 3.150947 21 O 3.582886 3.317300 4.917904 4.449817 3.485327 22 O 4.101909 4.729917 3.428817 3.394613 4.445495 23 O 3.247377 3.596716 3.789786 3.385242 3.341641 6 7 8 9 10 6 H 0.000000 7 C 3.961230 0.000000 8 H 4.981201 1.120717 0.000000 9 H 4.321336 1.127280 1.801679 0.000000 10 C 3.485557 1.519450 2.177948 2.167223 0.000000 11 H 4.300448 2.170856 2.297109 2.972967 1.123253 12 H 3.893864 2.173261 2.817855 2.279563 1.125325 13 H 2.503645 3.511612 4.263124 4.113161 2.205667 14 H 4.320755 2.220650 2.483607 2.660356 3.492193 15 C 3.365498 3.189747 3.519768 4.241863 2.715158 16 H 3.983140 3.530499 3.720056 4.571081 2.698207 17 C 3.948088 2.748160 2.856665 3.818958 2.993012 18 H 4.866693 2.649539 2.318770 3.711355 3.148138 19 C 3.080022 4.342622 4.827641 5.294437 3.908996 20 C 4.096080 3.862650 4.084275 4.790880 4.256019 21 O 4.973659 4.562168 4.682490 5.370311 5.234588 22 O 3.220911 5.333123 5.902545 6.216609 4.675324 23 O 3.594217 4.647624 5.071914 5.554700 4.657300 11 12 13 14 15 11 H 0.000000 12 H 1.800795 0.000000 13 H 2.528687 2.539574 0.000000 14 H 4.043066 4.293336 4.879467 0.000000 15 C 2.610023 3.766664 2.572090 3.645106 0.000000 16 H 2.209038 3.626068 2.425935 4.455860 1.093215 17 C 2.986931 4.114206 3.662785 2.542271 1.407679 18 H 2.934927 4.222306 4.313249 2.551799 2.232554 19 C 3.995868 4.870558 3.089078 4.314384 1.485396 20 C 4.418383 5.340421 4.558474 2.802848 2.331106 21 O 5.442435 6.292516 5.717906 2.941727 3.538512 22 O 4.768281 5.495926 3.280800 5.434353 2.501831 23 O 4.853263 5.680074 4.261932 3.906271 2.358363 16 17 18 19 20 16 H 0.000000 17 C 2.235051 0.000000 18 H 2.697051 1.093000 0.000000 19 C 2.247582 2.322994 3.355362 0.000000 20 C 3.341654 1.490779 2.263285 2.274675 0.000000 21 O 4.523322 2.504764 2.941806 3.402580 1.219997 22 O 2.935549 3.532329 4.545813 1.220475 3.399178 23 O 3.335908 2.358633 3.360528 1.403789 1.409639 21 22 23 21 O 0.000000 22 O 4.430179 0.000000 23 O 2.237288 2.222976 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 -0.805788 -0.492651 1.511606 2 6 0 -1.195916 -1.324620 0.448571 3 6 0 -1.396795 1.360671 0.127974 4 6 0 -0.933681 0.891231 1.344735 5 1 0 -0.262757 -0.900209 2.377425 6 1 0 -0.506358 1.579167 2.090889 7 6 0 -2.377838 -0.911732 -0.355400 8 1 0 -2.450571 -1.504455 -1.303764 9 1 0 -3.289217 -1.170540 0.255474 10 6 0 -2.393370 0.576232 -0.662730 11 1 0 -2.221417 0.734925 -1.761341 12 1 0 -3.411598 0.998225 -0.435821 13 1 0 -1.343263 2.434896 -0.108101 14 1 0 -0.935647 -2.395246 0.451171 15 6 0 0.290885 0.689050 -1.055326 16 1 0 -0.093302 1.318706 -1.862205 17 6 0 0.281252 -0.718198 -1.021855 18 1 0 -0.181394 -1.375075 -1.762882 19 6 0 1.453339 1.129756 -0.242382 20 6 0 1.476014 -1.144803 -0.238930 21 8 0 1.973682 -2.219830 0.052679 22 8 0 1.924729 2.210025 0.074431 23 8 0 2.139953 0.003553 0.238088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563928 0.8593624 0.6539307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8325705112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500279779156E-01 A.U. after 16 cycles Convg = 0.2523D-08 -V/T = 0.9989 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 0.011284473 -0.002898409 0.000739956 2 6 -0.013116921 0.001247875 0.001307284 3 6 0.006996519 0.005714871 -0.005124622 4 6 -0.003120047 -0.008328659 0.004124139 5 1 0.000495328 0.000087340 -0.000156957 6 1 -0.000095310 -0.000114840 -0.000465191 7 6 0.000339959 -0.000892886 -0.001513819 8 1 0.000157560 0.000166755 0.001137762 9 1 0.000894776 0.000155186 -0.000547974 10 6 -0.001036110 0.003143966 0.000521062 11 1 -0.000355486 0.000626884 -0.000340584 12 1 0.000234855 -0.000857558 -0.000330433 13 1 -0.000390516 0.001026174 0.000513589 14 1 -0.000824760 0.000070819 -0.000685441 15 6 0.003745019 -0.000496568 -0.001376760 16 1 -0.000123174 0.000156137 -0.000039977 17 6 -0.002218773 -0.000458165 0.000676403 18 1 -0.000889213 -0.000543052 0.000434686 19 6 -0.003087822 0.004380648 0.001738732 20 6 0.000845401 0.000925591 -0.002595596 21 8 -0.000153161 -0.000706528 0.000166270 22 8 -0.000957200 0.002494152 -0.000282716 23 8 0.001374605 -0.004899732 0.002100186 ------------------------------------------------------------------- Cartesian Forces: Max 0.013116921 RMS 0.003041683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011611506 RMS 0.001488404 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07098 0.00095 0.00447 0.00710 0.00768 Eigenvalues --- 0.00925 0.01101 0.01617 0.01779 0.02004 Eigenvalues --- 0.02160 0.02626 0.02642 0.02900 0.03047 Eigenvalues --- 0.03151 0.03400 0.03553 0.03610 0.03723 Eigenvalues --- 0.03875 0.03901 0.04198 0.04485 0.05422 Eigenvalues --- 0.06289 0.06501 0.06733 0.07448 0.07523 Eigenvalues --- 0.08139 0.09517 0.09645 0.10213 0.10782 Eigenvalues --- 0.11758 0.12911 0.15155 0.15514 0.20478 Eigenvalues --- 0.21249 0.27757 0.28963 0.30285 0.31405 Eigenvalues --- 0.33456 0.35471 0.38824 0.39100 0.39862 Eigenvalues --- 0.39998 0.40051 0.40535 0.40582 0.40893 Eigenvalues --- 0.42185 0.44301 0.45007 0.48239 0.50804 Eigenvalues --- 0.67429 0.94667 0.95640 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.62129 -0.59115 0.16960 0.11577 -0.11538 D35 D1 D74 D29 D81 1 -0.10618 -0.10596 0.09982 0.09452 -0.09438 RFO step: Lambda0=9.445843866D-05 Lambda=-1.96670310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05129754 RMS(Int)= 0.00102855 Iteration 2 RMS(Cart)= 0.00139019 RMS(Int)= 0.00027980 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00027980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65533 -0.01161 0.00000 -0.02290 -0.02304 2.63228 R2 2.64517 -0.00052 0.00000 -0.00490 -0.00484 2.64033 R3 2.07924 -0.00042 0.00000 0.00056 0.00056 2.07980 R4 2.81169 0.00250 0.00000 0.00559 0.00564 2.81733 R5 2.08212 -0.00058 0.00000 0.00034 0.00034 2.08246 R6 4.10202 0.00010 0.00000 -0.00861 -0.00874 4.09328 R7 2.61531 0.00808 0.00000 0.02041 0.02061 2.63592 R8 2.82431 -0.00197 0.00000 -0.00555 -0.00553 2.81879 R9 2.08089 0.00110 0.00000 0.00193 0.00193 2.08282 R10 4.09663 0.00039 0.00000 -0.02480 -0.02478 4.07185 R11 2.08094 -0.00005 0.00000 -0.00079 -0.00079 2.08015 R12 2.11785 0.00025 0.00000 0.00143 0.00143 2.11928 R13 2.13025 0.00018 0.00000 -0.00104 -0.00104 2.12921 R14 2.87134 0.00157 0.00000 0.00677 0.00687 2.87821 R15 2.12264 -0.00002 0.00000 -0.00042 -0.00042 2.12222 R16 2.12656 0.00005 0.00000 0.00025 0.00025 2.12681 R17 2.06588 0.00009 0.00000 0.00022 0.00022 2.06609 R18 2.66013 0.00049 0.00000 0.00247 0.00213 2.66226 R19 2.80699 0.00387 0.00000 0.01167 0.01158 2.81857 R20 2.06547 -0.00082 0.00000 -0.00047 -0.00047 2.06500 R21 2.81716 -0.00159 0.00000 -0.00645 -0.00647 2.81069 R22 2.30636 0.00225 0.00000 0.00019 0.00019 2.30655 R23 2.65278 0.00483 0.00000 0.01027 0.01040 2.66318 R24 2.30546 0.00069 0.00000 0.00133 0.00133 2.30679 R25 2.66383 0.00025 0.00000 -0.00146 -0.00129 2.66255 A1 2.05988 0.00108 0.00000 0.00180 0.00139 2.06127 A2 2.10951 -0.00085 0.00000 -0.00009 0.00011 2.10961 A3 2.10031 -0.00013 0.00000 -0.00062 -0.00046 2.09985 A4 2.05447 0.00189 0.00000 0.01998 0.01961 2.07408 A5 2.10361 -0.00137 0.00000 -0.00476 -0.00465 2.09897 A6 1.72959 0.00009 0.00000 -0.02909 -0.02908 1.70051 A7 2.04718 -0.00042 0.00000 -0.00895 -0.00876 2.03842 A8 1.66796 -0.00079 0.00000 -0.00241 -0.00256 1.66540 A9 1.68334 0.00043 0.00000 0.01657 0.01685 1.70019 A10 2.10625 -0.00099 0.00000 -0.00871 -0.00892 2.09734 A11 2.09800 0.00140 0.00000 -0.00694 -0.00701 2.09099 A12 1.68534 -0.00225 0.00000 -0.00351 -0.00345 1.68189 A13 2.01642 -0.00018 0.00000 0.01128 0.01150 2.02792 A14 1.63857 0.00178 0.00000 0.01626 0.01588 1.65445 A15 1.71870 -0.00012 0.00000 -0.00053 -0.00037 1.71832 A16 2.06092 -0.00027 0.00000 0.00479 0.00468 2.06560 A17 2.09601 0.00018 0.00000 0.00341 0.00339 2.09940 A18 2.11026 0.00018 0.00000 -0.00563 -0.00563 2.10464 A19 1.94125 -0.00031 0.00000 -0.01120 -0.01083 1.93042 A20 1.86054 -0.00011 0.00000 0.00668 0.00698 1.86751 A21 1.97052 0.00080 0.00000 0.00886 0.00776 1.97828 A22 1.85946 0.00016 0.00000 0.00140 0.00126 1.86071 A23 1.92421 -0.00037 0.00000 -0.00297 -0.00263 1.92157 A24 1.90305 -0.00019 0.00000 -0.00272 -0.00245 1.90060 A25 1.98249 -0.00155 0.00000 0.00074 -0.00035 1.98214 A26 1.91901 -0.00062 0.00000 -0.00259 -0.00225 1.91676 A27 1.87532 0.00176 0.00000 0.00525 0.00557 1.88090 A28 1.91199 0.00159 0.00000 0.00363 0.00392 1.91591 A29 1.91313 -0.00084 0.00000 -0.00748 -0.00712 1.90602 A30 1.85746 -0.00029 0.00000 0.00036 0.00020 1.85766 A31 1.52162 0.00014 0.00000 0.01520 0.01562 1.53725 A32 1.86650 -0.00155 0.00000 -0.00099 -0.00185 1.86465 A33 1.79117 0.00112 0.00000 -0.00871 -0.00843 1.78274 A34 2.20301 0.00076 0.00000 0.00244 0.00227 2.20528 A35 2.10375 -0.00076 0.00000 -0.00587 -0.00586 2.09789 A36 1.86392 0.00015 0.00000 -0.00041 -0.00023 1.86369 A37 1.87554 0.00114 0.00000 0.01376 0.01265 1.88819 A38 1.57411 -0.00017 0.00000 -0.01974 -0.01945 1.55467 A39 1.68070 -0.00119 0.00000 0.01980 0.02036 1.70105 A40 2.19886 -0.00036 0.00000 0.00298 0.00305 2.20191 A41 1.86824 0.00100 0.00000 0.00322 0.00299 1.87123 A42 2.12153 -0.00061 0.00000 -0.01153 -0.01139 2.11014 A43 2.35596 -0.00060 0.00000 -0.00588 -0.00574 2.35021 A44 1.90929 -0.00220 0.00000 -0.00599 -0.00626 1.90303 A45 2.01788 0.00280 0.00000 0.01183 0.01197 2.02985 A46 2.35268 -0.00039 0.00000 0.00074 0.00082 2.35349 A47 1.89871 0.00098 0.00000 0.00340 0.00324 1.90195 A48 2.03178 -0.00059 0.00000 -0.00415 -0.00407 2.02770 A49 1.88322 0.00008 0.00000 0.00141 0.00139 1.88460 D1 -0.63357 0.00087 0.00000 0.02410 0.02421 -0.60935 D2 2.93285 0.00067 0.00000 0.00988 0.00971 2.94256 D3 1.13359 0.00051 0.00000 0.01014 0.00942 1.14301 D4 2.68321 0.00027 0.00000 0.01713 0.01746 2.70067 D5 -0.03356 0.00008 0.00000 0.00291 0.00295 -0.03060 D6 -1.83282 -0.00009 0.00000 0.00317 0.00266 -1.83016 D7 -0.03494 -0.00009 0.00000 0.00741 0.00747 -0.02747 D8 -2.98715 -0.00062 0.00000 -0.00703 -0.00684 -2.99399 D9 2.93243 0.00043 0.00000 0.01440 0.01425 2.94668 D10 -0.01978 -0.00010 0.00000 -0.00005 -0.00007 -0.01984 D11 2.90887 0.00001 0.00000 -0.07460 -0.07490 2.83397 D12 -1.35408 -0.00002 0.00000 -0.07490 -0.07505 -1.42913 D13 0.73505 0.00014 0.00000 -0.06868 -0.06884 0.66621 D14 -0.64370 -0.00006 0.00000 -0.06012 -0.06019 -0.70390 D15 1.37653 -0.00009 0.00000 -0.06041 -0.06035 1.31618 D16 -2.81753 0.00007 0.00000 -0.05420 -0.05413 -2.87166 D17 1.10532 -0.00007 0.00000 -0.04423 -0.04408 1.06124 D18 3.12555 -0.00011 0.00000 -0.04452 -0.04423 3.08132 D19 -1.06851 0.00005 0.00000 -0.03831 -0.03801 -1.10652 D20 -0.84772 -0.00166 0.00000 -0.07256 -0.07273 -0.92045 D21 -3.08345 -0.00150 0.00000 -0.07128 -0.07127 3.12847 D22 1.07404 -0.00078 0.00000 -0.05848 -0.05844 1.01560 D23 1.23379 0.00012 0.00000 -0.05836 -0.05875 1.17504 D24 -1.00193 0.00029 0.00000 -0.05708 -0.05728 -1.05922 D25 -3.12763 0.00101 0.00000 -0.04428 -0.04446 3.11110 D26 -2.98398 -0.00038 0.00000 -0.06509 -0.06526 -3.04924 D27 1.06348 -0.00021 0.00000 -0.06381 -0.06379 0.99969 D28 -1.06222 0.00051 0.00000 -0.05101 -0.05097 -1.11318 D29 0.57903 -0.00055 0.00000 0.00492 0.00495 0.58398 D30 -2.75356 -0.00001 0.00000 0.02052 0.02034 -2.73322 D31 -2.95157 0.00013 0.00000 -0.00567 -0.00541 -2.95697 D32 -0.00097 0.00066 0.00000 0.00993 0.00998 0.00901 D33 -1.13982 -0.00106 0.00000 -0.01033 -0.00980 -1.14962 D34 1.81077 -0.00053 0.00000 0.00528 0.00559 1.81636 D35 -0.42642 0.00157 0.00000 -0.04898 -0.04894 -0.47536 D36 -2.57592 0.00108 0.00000 -0.05228 -0.05209 -2.62802 D37 1.69263 0.00078 0.00000 -0.05425 -0.05423 1.63840 D38 3.08691 0.00058 0.00000 -0.03523 -0.03520 3.05171 D39 0.93741 0.00009 0.00000 -0.03853 -0.03836 0.89905 D40 -1.07722 -0.00021 0.00000 -0.04050 -0.04050 -1.11771 D41 1.31873 -0.00014 0.00000 -0.04463 -0.04492 1.27381 D42 -0.83077 -0.00063 0.00000 -0.04793 -0.04808 -0.87885 D43 -2.84540 -0.00094 0.00000 -0.04990 -0.05022 -2.89562 D44 -2.91776 -0.00110 0.00000 -0.05672 -0.05664 -2.97440 D45 1.14675 -0.00169 0.00000 -0.06437 -0.06419 1.08256 D46 -0.81145 -0.00176 0.00000 -0.05990 -0.05975 -0.87120 D47 1.24474 -0.00007 0.00000 -0.05019 -0.04985 1.19489 D48 -0.97394 -0.00066 0.00000 -0.05785 -0.05740 -1.03134 D49 -2.93213 -0.00074 0.00000 -0.05337 -0.05296 -2.98509 D50 -0.78934 -0.00023 0.00000 -0.06491 -0.06483 -0.85417 D51 -3.00802 -0.00082 0.00000 -0.07256 -0.07238 -3.08040 D52 1.31697 -0.00090 0.00000 -0.06808 -0.06794 1.24903 D53 -0.21011 0.00095 0.00000 0.08277 0.08278 -0.12734 D54 1.94323 0.00023 0.00000 0.08266 0.08256 2.02578 D55 -2.30791 0.00032 0.00000 0.08089 0.08095 -2.22695 D56 -2.39321 0.00104 0.00000 0.09320 0.09331 -2.29990 D57 -0.23987 0.00033 0.00000 0.09309 0.09309 -0.14678 D58 1.79218 0.00042 0.00000 0.09132 0.09149 1.88367 D59 1.85436 0.00118 0.00000 0.09479 0.09472 1.94908 D60 -2.27549 0.00047 0.00000 0.09468 0.09450 -2.18099 D61 -0.24344 0.00055 0.00000 0.09291 0.09290 -0.15054 D62 -0.16308 -0.00116 0.00000 0.06815 0.06853 -0.09455 D63 1.64257 -0.00063 0.00000 0.05465 0.05452 1.69708 D64 -1.95229 -0.00066 0.00000 0.03952 0.03952 -1.91277 D65 -1.89401 -0.00044 0.00000 0.04797 0.04848 -1.84553 D66 -0.08836 0.00009 0.00000 0.03446 0.03447 -0.05390 D67 2.59997 0.00005 0.00000 0.01934 0.01947 2.61943 D68 1.74469 -0.00049 0.00000 0.05772 0.05813 1.80283 D69 -2.73284 0.00005 0.00000 0.04421 0.04412 -2.68872 D70 -0.04451 0.00001 0.00000 0.02909 0.02912 -0.01539 D71 -1.16923 -0.00078 0.00000 -0.02931 -0.02983 -1.19906 D72 1.98437 -0.00107 0.00000 -0.02559 -0.02619 1.95818 D73 0.47529 -0.00013 0.00000 -0.01807 -0.01792 0.45738 D74 -2.65429 -0.00042 0.00000 -0.01436 -0.01428 -2.66857 D75 -3.12934 0.00041 0.00000 -0.02442 -0.02420 3.12965 D76 0.02427 0.00013 0.00000 -0.02071 -0.02056 0.00371 D77 1.27178 -0.00083 0.00000 -0.04891 -0.04841 1.22337 D78 -1.87688 -0.00117 0.00000 -0.05131 -0.05072 -1.92760 D79 -3.08352 0.00019 0.00000 -0.02613 -0.02638 -3.10990 D80 0.05101 -0.00015 0.00000 -0.02854 -0.02870 0.02231 D81 -0.37076 0.00021 0.00000 -0.03610 -0.03615 -0.40692 D82 2.76377 -0.00014 0.00000 -0.03851 -0.03847 2.72530 D83 0.00788 -0.00028 0.00000 0.00255 0.00241 0.01028 D84 -3.12429 -0.00048 0.00000 0.00557 0.00540 -3.11889 D85 -0.03564 0.00028 0.00000 0.01558 0.01574 -0.01989 D86 3.10036 0.00000 0.00000 0.01369 0.01393 3.11429 Item Value Threshold Converged? Maximum Force 0.011612 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.247990 0.001800 NO RMS Displacement 0.051315 0.001200 NO Predicted change in Energy=-1.161678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375863 0.991003 -0.132547 2 6 0 0.979452 0.741899 -0.335923 3 6 0 0.092264 3.294789 -0.603902 4 6 0 -0.834622 2.301627 -0.287399 5 1 0 -1.034416 0.218571 0.292823 6 1 0 -1.864258 2.566726 -0.002333 7 6 0 1.704030 1.517882 -1.382593 8 1 0 2.812480 1.454473 -1.224422 9 1 0 1.490458 1.018620 -2.369832 10 6 0 1.269318 2.975414 -1.462697 11 1 0 2.130286 3.644050 -1.192770 12 1 0 0.995645 3.222248 -2.526104 13 1 0 -0.204813 4.355294 -0.560515 14 1 0 1.415773 -0.227266 -0.044845 15 6 0 1.188964 3.197050 1.248276 16 1 0 1.719436 4.101744 0.939251 17 6 0 1.730699 1.899374 1.333729 18 1 0 2.746304 1.605194 1.057840 19 6 0 0.098704 3.276236 2.263021 20 6 0 0.994496 1.185097 2.410778 21 8 0 1.067621 0.075076 2.913386 22 8 0 -0.678888 4.146444 2.620635 23 8 0 0.007367 2.041838 2.936835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392945 0.000000 3 C 2.397655 2.715909 0.000000 4 C 1.397202 2.392899 1.394870 0.000000 5 H 1.100583 2.173675 3.396564 2.171566 0.000000 6 H 2.171446 3.395285 2.172542 1.100768 2.507905 7 C 2.483178 1.490866 2.522210 2.873753 3.463281 8 H 3.401842 2.158051 3.342362 3.859667 4.316028 9 H 2.913651 2.115298 3.202249 3.374704 3.755636 10 C 2.900656 2.518378 1.491638 2.502374 3.998653 11 H 3.800463 3.237450 2.149949 3.378235 4.894511 12 H 3.548042 3.308970 2.125140 3.034669 4.592339 13 H 3.395714 3.809140 1.102184 2.165364 4.304522 14 H 2.168371 1.101991 3.803826 3.393878 2.513209 15 C 3.036774 2.929393 2.154731 2.693507 3.837662 16 H 3.900736 3.669087 2.383314 3.356829 4.804228 17 C 2.722629 2.166070 2.895870 3.061165 3.399184 18 H 3.397378 2.410315 3.558095 3.888150 4.099002 19 C 3.344585 3.735383 2.866990 2.885412 3.809850 20 C 2.895524 2.782268 3.788550 3.445644 3.088105 21 O 3.492890 3.318198 4.867154 4.338327 3.362515 22 O 4.198648 4.804399 3.423103 3.447357 4.579661 23 O 3.266837 3.653182 3.756848 3.342472 3.376450 6 7 8 9 10 6 H 0.000000 7 C 3.967098 0.000000 8 H 4.960089 1.121473 0.000000 9 H 4.388143 1.126728 1.802685 0.000000 10 C 3.481233 1.523085 2.179767 2.168141 0.000000 11 H 4.305131 2.176768 2.293608 2.947496 1.123032 12 H 3.870164 2.171241 2.849613 2.263899 1.125459 13 H 2.502859 3.517158 4.237876 4.157038 2.211575 14 H 4.308921 2.217703 2.484037 2.638821 3.505555 15 C 3.359091 3.163284 3.433164 4.234047 2.721204 16 H 4.010701 3.473836 3.589467 4.528588 2.690833 17 C 3.892832 2.743110 2.812885 3.814421 3.031622 18 H 4.827607 2.655122 2.288191 3.697317 3.226778 19 C 3.080333 4.354237 4.779713 5.338270 3.916861 20 C 3.988041 3.873480 4.073366 4.809150 4.276046 21 O 4.827593 4.576259 4.697736 5.383443 5.253832 22 O 3.283378 5.349156 5.849857 6.276473 4.673374 23 O 3.523804 4.670188 5.052694 5.604217 4.671185 11 12 13 14 15 11 H 0.000000 12 H 1.800862 0.000000 13 H 2.521567 2.566794 0.000000 14 H 4.100653 4.269930 4.887952 0.000000 15 C 2.654167 3.779411 2.560443 3.667362 0.000000 16 H 2.218963 3.647748 2.452819 4.449830 1.093329 17 C 3.096250 4.145915 3.655942 2.553869 1.408808 18 H 3.098655 4.303989 4.346402 2.518757 2.235079 19 C 4.025556 4.872692 3.037901 4.397209 1.491524 20 C 4.507996 5.340673 4.507446 2.863971 2.331776 21 O 5.543226 6.284737 5.657504 2.993953 3.540344 22 O 4.762974 5.490640 3.223055 5.533691 2.504714 23 O 4.911976 5.675717 4.198637 4.002856 2.362608 16 17 18 19 20 16 H 0.000000 17 C 2.237448 0.000000 18 H 2.702089 1.092753 0.000000 19 C 2.249578 2.328678 3.354791 0.000000 20 C 3.346305 1.487354 2.252943 2.279723 0.000000 21 O 4.531681 2.502609 2.932966 3.407228 1.220701 22 O 2.929336 3.537169 4.542270 1.220574 3.407907 23 O 3.341367 2.357990 3.350083 1.409293 1.408959 21 22 23 21 O 0.000000 22 O 4.439824 0.000000 23 O 2.234467 2.236134 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 -0.820077 -0.602390 1.467728 2 6 0 -1.263316 -1.333859 0.368280 3 6 0 -1.333842 1.376846 0.215762 4 6 0 -0.872705 0.791931 1.395122 5 1 0 -0.296074 -1.095888 2.300293 6 1 0 -0.406401 1.406708 2.180171 7 6 0 -2.410393 -0.811369 -0.427897 8 1 0 -2.451536 -1.307131 -1.432998 9 1 0 -3.351364 -1.107929 0.116292 10 6 0 -2.391612 0.702783 -0.591546 11 1 0 -2.268590 0.966187 -1.676297 12 1 0 -3.386281 1.121996 -0.272874 13 1 0 -1.223514 2.462842 0.063284 14 1 0 -1.067786 -2.416587 0.306193 15 6 0 0.293768 0.714923 -1.031478 16 1 0 -0.091211 1.369611 -1.817954 17 6 0 0.263616 -0.693559 -1.028270 18 1 0 -0.191590 -1.330475 -1.790657 19 6 0 1.486251 1.121944 -0.233380 20 6 0 1.443525 -1.157314 -0.250474 21 8 0 1.909415 -2.247943 0.038636 22 8 0 1.988039 2.191036 0.074925 23 8 0 2.147927 -0.034210 0.226621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578181 0.8594916 0.6518165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7415867789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511554294491E-01 A.U. after 15 cycles Convg = 0.5642D-08 -V/T = 0.9989 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 -0.001221916 0.000563444 0.000552041 2 6 0.001172875 0.000665053 -0.000582151 3 6 -0.000829525 -0.001809466 0.000031937 4 6 0.000539923 0.000462446 0.000296792 5 1 0.000003215 -0.000008445 -0.000007962 6 1 0.000041907 -0.000004902 -0.000058143 7 6 -0.000294434 0.000003021 -0.000172433 8 1 -0.000080534 0.000156820 0.000560143 9 1 0.000576757 -0.000079031 -0.000071149 10 6 0.000223408 0.000493249 0.000685592 11 1 -0.000067564 0.000168004 -0.000337063 12 1 -0.000136442 -0.000290768 -0.000038036 13 1 0.000170770 0.000105334 0.000072434 14 1 -0.000026628 -0.000108276 -0.000365449 15 6 -0.000636251 -0.000259682 -0.000078807 16 1 0.000245614 -0.000164463 0.000198429 17 6 -0.000030068 -0.000834284 -0.000975247 18 1 -0.000042143 0.000189885 0.000239378 19 6 0.000576248 0.000066959 -0.000036154 20 6 -0.000024739 0.000318356 0.000327685 21 8 -0.000005155 -0.000219436 -0.000118388 22 8 0.000136904 -0.000546564 -0.000109753 23 8 -0.000292223 0.001132747 -0.000013696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809466 RMS 0.000473977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001085978 RMS 0.000229478 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07150 -0.00010 0.00441 0.00731 0.00792 Eigenvalues --- 0.00917 0.01107 0.01645 0.01778 0.02005 Eigenvalues --- 0.02156 0.02628 0.02644 0.02904 0.03052 Eigenvalues --- 0.03177 0.03397 0.03550 0.03614 0.03726 Eigenvalues --- 0.03877 0.03905 0.04195 0.04496 0.05420 Eigenvalues --- 0.06287 0.06504 0.06740 0.07453 0.07539 Eigenvalues --- 0.08178 0.09572 0.09685 0.10229 0.10799 Eigenvalues --- 0.11809 0.12920 0.15158 0.15620 0.20478 Eigenvalues --- 0.21279 0.27801 0.29024 0.30387 0.31430 Eigenvalues --- 0.33467 0.35492 0.38851 0.39101 0.39862 Eigenvalues --- 0.39996 0.40051 0.40536 0.40582 0.40895 Eigenvalues --- 0.42205 0.44322 0.45018 0.48262 0.50762 Eigenvalues --- 0.67353 0.94671 0.95641 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D67 1 -0.61867 -0.59242 0.16962 0.11654 -0.11442 D35 D1 D74 D81 D36 1 -0.10725 -0.10625 0.09955 -0.09665 -0.09555 RFO step: Lambda0=3.912700696D-06 Lambda=-1.20879445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10534090 RMS(Int)= 0.00501663 Iteration 2 RMS(Cart)= 0.00708851 RMS(Int)= 0.00129697 Iteration 3 RMS(Cart)= 0.00002799 RMS(Int)= 0.00129679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00109 0.00000 0.01163 0.01205 2.64433 R2 2.64033 -0.00046 0.00000 0.00511 0.00603 2.64636 R3 2.07980 0.00000 0.00000 -0.00011 -0.00011 2.07969 R4 2.81733 -0.00039 0.00000 -0.00363 -0.00433 2.81300 R5 2.08246 -0.00001 0.00000 0.00148 0.00148 2.08394 R6 4.09328 -0.00048 0.00000 0.00018 -0.00019 4.09309 R7 2.63592 -0.00081 0.00000 -0.03071 -0.03026 2.60566 R8 2.81879 -0.00013 0.00000 -0.00921 -0.00835 2.81043 R9 2.08282 0.00006 0.00000 0.00092 0.00092 2.08374 R10 4.07185 -0.00026 0.00000 0.07267 0.07234 4.14420 R11 2.08015 -0.00006 0.00000 0.00052 0.00052 2.08067 R12 2.11928 -0.00001 0.00000 0.00361 0.00361 2.12289 R13 2.12921 -0.00001 0.00000 -0.00198 -0.00198 2.12723 R14 2.87821 -0.00026 0.00000 -0.00607 -0.00585 2.87236 R15 2.12222 -0.00003 0.00000 -0.00097 -0.00097 2.12125 R16 2.12681 0.00001 0.00000 0.00202 0.00202 2.12882 R17 2.06609 -0.00007 0.00000 -0.00134 -0.00134 2.06476 R18 2.66226 -0.00025 0.00000 -0.00497 -0.00672 2.65554 R19 2.81857 -0.00064 0.00000 -0.01946 -0.01953 2.79904 R20 2.06500 -0.00015 0.00000 0.00057 0.00057 2.06558 R21 2.81069 0.00019 0.00000 0.01389 0.01358 2.82427 R22 2.30655 -0.00051 0.00000 -0.00110 -0.00110 2.30545 R23 2.66318 -0.00082 0.00000 -0.01151 -0.01089 2.65229 R24 2.30679 0.00015 0.00000 -0.00145 -0.00145 2.30534 R25 2.66255 0.00036 0.00000 0.00384 0.00431 2.66686 A1 2.06127 -0.00021 0.00000 0.00000 -0.00146 2.05981 A2 2.10961 0.00009 0.00000 -0.00351 -0.00282 2.10680 A3 2.09985 0.00012 0.00000 0.00182 0.00244 2.10229 A4 2.07408 0.00025 0.00000 0.03294 0.03167 2.10575 A5 2.09897 -0.00006 0.00000 -0.00930 -0.00901 2.08995 A6 1.70051 -0.00004 0.00000 -0.00678 -0.00690 1.69361 A7 2.03842 -0.00013 0.00000 -0.02228 -0.02096 2.01746 A8 1.66540 -0.00012 0.00000 -0.01745 -0.01915 1.64625 A9 1.70019 0.00003 0.00000 0.02078 0.02218 1.72237 A10 2.09734 0.00051 0.00000 0.01307 0.01234 2.10968 A11 2.09099 -0.00012 0.00000 0.01538 0.01583 2.10682 A12 1.68189 0.00023 0.00000 0.02276 0.02216 1.70405 A13 2.02792 -0.00032 0.00000 -0.02398 -0.02366 2.00426 A14 1.65445 -0.00038 0.00000 -0.03046 -0.03173 1.62272 A15 1.71832 -0.00002 0.00000 -0.00511 -0.00427 1.71405 A16 2.06560 -0.00006 0.00000 -0.00610 -0.00749 2.05811 A17 2.09940 0.00007 0.00000 -0.00300 -0.00238 2.09703 A18 2.10464 0.00002 0.00000 0.00829 0.00898 2.11361 A19 1.93042 -0.00012 0.00000 -0.01730 -0.01600 1.91442 A20 1.86751 0.00022 0.00000 0.01407 0.01576 1.88327 A21 1.97828 -0.00025 0.00000 0.00474 -0.00039 1.97789 A22 1.86071 -0.00005 0.00000 -0.00696 -0.00763 1.85309 A23 1.92157 0.00023 0.00000 -0.00389 -0.00282 1.91876 A24 1.90060 -0.00001 0.00000 0.00963 0.01135 1.91195 A25 1.98214 0.00006 0.00000 0.00276 -0.00075 1.98138 A26 1.91676 -0.00009 0.00000 0.00504 0.00647 1.92322 A27 1.88090 0.00011 0.00000 -0.00712 -0.00644 1.87446 A28 1.91591 0.00015 0.00000 0.00416 0.00439 1.92031 A29 1.90602 -0.00023 0.00000 -0.00409 -0.00228 1.90373 A30 1.85766 -0.00001 0.00000 -0.00130 -0.00181 1.85585 A31 1.53725 0.00019 0.00000 0.01403 0.01551 1.55276 A32 1.86465 -0.00006 0.00000 0.02416 0.01905 1.88370 A33 1.78274 -0.00010 0.00000 -0.06304 -0.05974 1.72300 A34 2.20528 -0.00013 0.00000 -0.00966 -0.00941 2.19588 A35 2.09789 -0.00017 0.00000 0.00785 0.00756 2.10545 A36 1.86369 0.00025 0.00000 0.01124 0.01147 1.87516 A37 1.88819 -0.00005 0.00000 -0.02202 -0.02707 1.86112 A38 1.55467 -0.00009 0.00000 -0.02363 -0.02149 1.53317 A39 1.70105 0.00039 0.00000 0.09250 0.09439 1.79545 A40 2.20191 0.00005 0.00000 -0.00300 -0.00377 2.19814 A41 1.87123 -0.00032 0.00000 -0.01233 -0.01145 1.85978 A42 2.11014 0.00019 0.00000 -0.00209 -0.00272 2.10741 A43 2.35021 0.00012 0.00000 0.01082 0.01101 2.36123 A44 1.90303 0.00027 0.00000 0.00400 0.00350 1.90654 A45 2.02985 -0.00038 0.00000 -0.01462 -0.01443 2.01542 A46 2.35349 -0.00010 0.00000 -0.00526 -0.00486 2.34863 A47 1.90195 -0.00007 0.00000 -0.00031 -0.00114 1.90081 A48 2.02770 0.00017 0.00000 0.00555 0.00598 2.03368 A49 1.88460 -0.00012 0.00000 -0.00224 -0.00214 1.88247 D1 -0.60935 0.00016 0.00000 0.03838 0.03918 -0.57017 D2 2.94256 0.00004 0.00000 0.03971 0.03932 2.98188 D3 1.14301 0.00005 0.00000 0.02178 0.01976 1.16277 D4 2.70067 0.00011 0.00000 0.04950 0.05075 2.75142 D5 -0.03060 -0.00001 0.00000 0.05083 0.05089 0.02028 D6 -1.83016 0.00000 0.00000 0.03290 0.03133 -1.79883 D7 -0.02747 0.00009 0.00000 0.03914 0.03929 0.01182 D8 -2.99399 -0.00007 0.00000 0.04353 0.04395 -2.95004 D9 2.94668 0.00013 0.00000 0.02754 0.02723 2.97391 D10 -0.01984 -0.00003 0.00000 0.03194 0.03188 0.01204 D11 2.83397 -0.00031 0.00000 -0.16357 -0.16479 2.66918 D12 -1.42913 -0.00031 0.00000 -0.17289 -0.17345 -1.60259 D13 0.66621 -0.00033 0.00000 -0.14853 -0.14859 0.51762 D14 -0.70390 -0.00019 0.00000 -0.16241 -0.16279 -0.86669 D15 1.31618 -0.00019 0.00000 -0.17174 -0.17145 1.14473 D16 -2.87166 -0.00021 0.00000 -0.14737 -0.14659 -3.01825 D17 1.06124 -0.00024 0.00000 -0.15245 -0.15158 0.90966 D18 3.08132 -0.00024 0.00000 -0.16178 -0.16024 2.92108 D19 -1.10652 -0.00026 0.00000 -0.13741 -0.13538 -1.24190 D20 -0.92045 -0.00011 0.00000 -0.13537 -0.13485 -1.05531 D21 3.12847 -0.00012 0.00000 -0.11738 -0.11717 3.01130 D22 1.01560 -0.00032 0.00000 -0.11744 -0.11748 0.89812 D23 1.17504 0.00011 0.00000 -0.10644 -0.10747 1.06758 D24 -1.05922 0.00010 0.00000 -0.08845 -0.08978 -1.14900 D25 3.11110 -0.00010 0.00000 -0.08851 -0.09010 3.02100 D26 -3.04924 -0.00004 0.00000 -0.12903 -0.12907 3.10487 D27 0.99969 -0.00005 0.00000 -0.11104 -0.11139 0.88830 D28 -1.11318 -0.00025 0.00000 -0.11110 -0.11170 -1.22488 D29 0.58398 -0.00027 0.00000 -0.00793 -0.00838 0.57560 D30 -2.73322 -0.00011 0.00000 -0.01352 -0.01429 -2.74751 D31 -2.95697 -0.00017 0.00000 -0.00057 -0.00041 -2.95738 D32 0.00901 -0.00001 0.00000 -0.00616 -0.00632 0.00269 D33 -1.14962 -0.00008 0.00000 0.01131 0.01279 -1.13683 D34 1.81636 0.00009 0.00000 0.00572 0.00689 1.82325 D35 -0.47536 0.00007 0.00000 -0.10462 -0.10510 -0.58046 D36 -2.62802 -0.00010 0.00000 -0.11586 -0.11526 -2.74328 D37 1.63840 -0.00010 0.00000 -0.11303 -0.11294 1.52546 D38 3.05171 -0.00006 0.00000 -0.12006 -0.12081 2.93090 D39 0.89905 -0.00024 0.00000 -0.13129 -0.13098 0.76808 D40 -1.11771 -0.00024 0.00000 -0.12847 -0.12865 -1.24637 D41 1.27381 0.00021 0.00000 -0.09390 -0.09630 1.17751 D42 -0.87885 0.00004 0.00000 -0.10514 -0.10646 -0.98531 D43 -2.89562 0.00004 0.00000 -0.10232 -0.10414 -2.99976 D44 -2.97440 0.00008 0.00000 -0.12691 -0.12760 -3.10199 D45 1.08256 0.00015 0.00000 -0.12624 -0.12733 0.95523 D46 -0.87120 -0.00006 0.00000 -0.12116 -0.12153 -0.99273 D47 1.19489 -0.00041 0.00000 -0.13849 -0.13772 1.05717 D48 -1.03134 -0.00034 0.00000 -0.13782 -0.13745 -1.16879 D49 -2.98509 -0.00055 0.00000 -0.13274 -0.13166 -3.11675 D50 -0.85417 0.00000 0.00000 -0.10660 -0.10664 -0.96081 D51 -3.08040 0.00008 0.00000 -0.10594 -0.10637 3.09641 D52 1.24903 -0.00014 0.00000 -0.10085 -0.10058 1.14845 D53 -0.12734 0.00003 0.00000 0.16546 0.16482 0.03748 D54 2.02578 0.00007 0.00000 0.17718 0.17611 2.20189 D55 -2.22695 0.00002 0.00000 0.17562 0.17510 -2.05185 D56 -2.29990 0.00020 0.00000 0.18774 0.18821 -2.11169 D57 -0.14678 0.00025 0.00000 0.19946 0.19950 0.05272 D58 1.88367 0.00019 0.00000 0.19790 0.19849 2.08216 D59 1.94908 0.00014 0.00000 0.19274 0.19245 2.14152 D60 -2.18099 0.00018 0.00000 0.20445 0.20373 -1.97725 D61 -0.15054 0.00013 0.00000 0.20289 0.20273 0.05219 D62 -0.09455 0.00029 0.00000 0.15821 0.15675 0.06220 D63 1.69708 0.00015 0.00000 0.10702 0.10485 1.80193 D64 -1.91277 0.00000 0.00000 0.06797 0.06641 -1.84636 D65 -1.84553 0.00014 0.00000 0.12458 0.12527 -1.72026 D66 -0.05390 0.00000 0.00000 0.07340 0.07337 0.01947 D67 2.61943 -0.00015 0.00000 0.03435 0.03493 2.65436 D68 1.80283 0.00025 0.00000 0.10211 0.10216 1.90499 D69 -2.68872 0.00011 0.00000 0.05093 0.05026 -2.63847 D70 -0.01539 -0.00004 0.00000 0.01188 0.01182 -0.00357 D71 -1.19906 0.00003 0.00000 0.01691 0.01398 -1.18508 D72 1.95818 0.00002 0.00000 -0.00001 -0.00367 1.95451 D73 0.45738 0.00015 0.00000 -0.00233 -0.00198 0.45540 D74 -2.66857 0.00014 0.00000 -0.01926 -0.01963 -2.68820 D75 3.12965 0.00005 0.00000 0.01227 0.01369 -3.13985 D76 0.00371 0.00004 0.00000 -0.00465 -0.00397 -0.00026 D77 1.22337 -0.00003 0.00000 -0.02048 -0.01748 1.20589 D78 -1.92760 0.00000 0.00000 -0.02410 -0.02054 -1.94814 D79 -3.10990 -0.00002 0.00000 -0.01184 -0.01297 -3.12288 D80 0.02231 0.00002 0.00000 -0.01546 -0.01603 0.00628 D81 -0.40692 -0.00019 0.00000 -0.04850 -0.04915 -0.45606 D82 2.72530 -0.00015 0.00000 -0.05212 -0.05221 2.67309 D83 0.01028 -0.00002 0.00000 -0.00489 -0.00605 0.00423 D84 -3.11889 -0.00003 0.00000 -0.01854 -0.02003 -3.13892 D85 -0.01989 0.00000 0.00000 0.01232 0.01344 -0.00645 D86 3.11429 0.00003 0.00000 0.00941 0.01095 3.12524 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.439754 0.001800 NO RMS Displacement 0.105417 0.001200 NO Predicted change in Energy=-1.249045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371492 0.952085 -0.177777 2 6 0 0.995143 0.744014 -0.394827 3 6 0 0.033430 3.263753 -0.581390 4 6 0 -0.860234 2.261247 -0.268998 5 1 0 -1.006485 0.146114 0.220159 6 1 0 -1.881928 2.494900 0.068408 7 6 0 1.749225 1.595273 -1.355333 8 1 0 2.830756 1.638330 -1.054616 9 1 0 1.723166 1.089275 -2.360543 10 6 0 1.189480 3.002940 -1.479914 11 1 0 2.000676 3.756813 -1.296375 12 1 0 0.837864 3.167072 -2.537499 13 1 0 -0.257477 4.323991 -0.496850 14 1 0 1.438634 -0.243263 -0.183389 15 6 0 1.264171 3.131476 1.228883 16 1 0 1.859209 3.971128 0.861815 17 6 0 1.706125 1.803543 1.355409 18 1 0 2.708170 1.435647 1.120188 19 6 0 0.201673 3.343821 2.238799 20 6 0 0.908007 1.192594 2.461479 21 8 0 0.885165 0.096339 2.996210 22 8 0 -0.510821 4.279185 2.564114 23 8 0 0.007980 2.157108 2.962742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399319 0.000000 3 C 2.381318 2.703476 0.000000 4 C 1.400391 2.400053 1.378856 0.000000 5 H 1.100527 2.177661 3.382836 2.175879 0.000000 6 H 2.173086 3.399665 2.163786 1.101043 2.511219 7 C 2.509536 1.488575 2.515306 2.903949 3.489438 8 H 3.390305 2.145833 3.269705 3.824739 4.310009 9 H 3.028346 2.124444 3.278558 3.524491 3.873057 10 C 2.887594 2.513549 1.487218 2.493542 3.984214 11 H 3.839914 3.301642 2.150434 3.387776 4.937615 12 H 3.454996 3.238362 2.117267 2.974920 4.486924 13 H 3.388887 3.794166 1.102669 2.161052 4.304622 14 H 2.169204 1.102772 3.798969 3.400690 2.508600 15 C 3.066566 2.899790 2.193014 2.741175 3.884043 16 H 3.895048 3.569317 2.432425 3.405555 4.822308 17 C 2.718847 2.165969 2.946406 3.071545 3.375517 18 H 3.376812 2.389160 3.659450 3.917264 4.033808 19 C 3.448008 3.784782 2.826337 2.930642 3.969872 20 C 2.942895 2.892628 3.783336 3.424062 3.127925 21 O 3.519329 3.454086 4.853574 4.288919 3.359654 22 O 4.313580 4.849813 3.349852 3.495810 4.777246 23 O 3.385105 3.774201 3.712975 3.347952 3.548943 6 7 8 9 10 6 H 0.000000 7 C 4.002704 0.000000 8 H 4.919785 1.123385 0.000000 9 H 4.568620 1.125682 1.798238 0.000000 10 C 3.476916 1.519987 2.176425 2.173118 0.000000 11 H 4.304610 2.176914 2.288111 2.885346 1.122519 12 H 3.826203 2.167636 2.916781 2.265461 1.126525 13 H 2.510763 3.494244 4.130503 4.226072 2.192093 14 H 4.311272 2.202302 2.497485 2.568387 3.504410 15 C 3.413191 3.045220 3.146115 4.155146 2.712873 16 H 4.099372 3.251543 3.171523 4.325179 2.620996 17 C 3.874076 2.719073 2.664641 3.784015 3.121623 18 H 4.826723 2.659561 2.187666 3.633964 3.394607 19 C 3.126125 4.286038 4.546137 5.343394 3.862743 20 C 3.899554 3.929103 4.032192 4.891529 4.346396 21 O 4.688488 4.682876 4.751026 5.512075 5.345710 22 O 3.360380 5.260538 5.588869 6.278413 4.568806 23 O 3.473186 4.689708 4.937242 5.693811 4.674244 11 12 13 14 15 11 H 0.000000 12 H 1.800088 0.000000 13 H 2.461744 2.588915 0.000000 14 H 4.189897 4.187259 4.882095 0.000000 15 C 2.703777 3.790598 2.591458 3.662487 0.000000 16 H 2.173414 3.639367 2.539850 4.362388 1.092623 17 C 3.306657 4.215189 3.693135 2.574658 1.405254 18 H 3.424637 4.458089 4.444367 2.475838 2.229974 19 C 3.988035 4.821722 2.941993 4.501582 1.481189 20 C 4.678740 5.375245 4.462701 3.055909 2.324954 21 O 5.750628 6.328789 5.601797 3.245229 3.532584 22 O 4.635069 5.392792 3.071757 5.639298 2.500135 23 O 4.966887 5.653440 4.090797 4.207932 2.352377 16 17 18 19 20 16 H 0.000000 17 C 2.228339 0.000000 18 H 2.686290 1.093056 0.000000 19 C 2.244331 2.327275 3.342894 0.000000 20 C 3.344243 1.494537 2.258035 2.275142 0.000000 21 O 4.529723 2.506142 2.938800 3.403964 1.219932 22 O 2.934240 3.536187 4.531284 1.219993 3.398625 23 O 3.336407 2.364788 3.347616 1.403531 1.411240 21 22 23 21 O 0.000000 22 O 4.430765 0.000000 23 O 2.239942 2.220646 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 -0.884650 -0.746470 1.435154 2 6 0 -1.323538 -1.375206 0.264615 3 6 0 -1.317021 1.327011 0.346849 4 6 0 -0.877404 0.653544 1.466859 5 1 0 -0.399946 -1.325038 2.236078 6 1 0 -0.375425 1.185485 2.289872 7 6 0 -2.382012 -0.755276 -0.578698 8 1 0 -2.260330 -1.088661 -1.644551 9 1 0 -3.376472 -1.156453 -0.236257 10 6 0 -2.394805 0.763049 -0.508807 11 1 0 -2.335126 1.195961 -1.542768 12 1 0 -3.378922 1.103550 -0.079120 13 1 0 -1.171886 2.415905 0.251331 14 1 0 -1.200428 -2.465051 0.149771 15 6 0 0.267420 0.678552 -1.023682 16 1 0 -0.179880 1.299876 -1.803236 17 6 0 0.302348 -0.726208 -1.010813 18 1 0 -0.097456 -1.385094 -1.785924 19 6 0 1.439256 1.158769 -0.255492 20 6 0 1.514874 -1.114954 -0.228317 21 8 0 2.031185 -2.176575 0.079282 22 8 0 1.888693 2.251783 0.047343 23 8 0 2.168754 0.055123 0.213226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561778 0.8497476 0.6486978 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1160646733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508326312358E-01 A.U. after 15 cycles Convg = 0.9276D-08 -V/T = 0.9989 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 0.011571258 -0.003199851 -0.000534609 2 6 -0.012102356 -0.003754838 -0.000782447 3 6 0.004269282 0.012157030 -0.005090194 4 6 -0.004757714 -0.006621230 0.003867179 5 1 0.000267899 0.000160766 -0.000493648 6 1 -0.000183339 -0.000143478 -0.000388845 7 6 0.001245149 -0.000381755 0.000585646 8 1 0.000181057 0.000125550 -0.000571483 9 1 -0.000721478 0.000150240 -0.000058693 10 6 0.001513022 -0.000459591 -0.003061806 11 1 0.000124426 0.000023259 -0.000279846 12 1 -0.000054699 0.000102462 -0.000127954 13 1 -0.001231377 0.000240300 0.001569051 14 1 -0.000326613 0.000328664 0.001143575 15 6 0.005977386 -0.000133110 0.000655006 16 1 -0.001020384 0.000350901 -0.001283455 17 6 -0.001093811 0.002966296 0.004506749 18 1 -0.000479691 -0.001089246 0.000082290 19 6 -0.003896977 0.002668423 0.000511048 20 6 0.000092431 -0.000031627 -0.002275723 21 8 -0.000369072 0.000606359 0.000214348 22 8 -0.000963315 0.004246653 0.000013570 23 8 0.001958919 -0.008312177 0.001800239 ------------------------------------------------------------------- Cartesian Forces: Max 0.012157030 RMS 0.003392618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010167488 RMS 0.001613237 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07788 0.00016 0.00212 0.00594 0.00775 Eigenvalues --- 0.00912 0.01088 0.01648 0.01729 0.02013 Eigenvalues --- 0.02125 0.02619 0.02642 0.02882 0.03052 Eigenvalues --- 0.03259 0.03397 0.03526 0.03616 0.03699 Eigenvalues --- 0.03884 0.03941 0.04252 0.04528 0.05483 Eigenvalues --- 0.06276 0.06446 0.06620 0.07408 0.07507 Eigenvalues --- 0.08272 0.09663 0.09690 0.10206 0.10856 Eigenvalues --- 0.11874 0.12921 0.15168 0.15757 0.20666 Eigenvalues --- 0.21597 0.27890 0.29245 0.30636 0.31541 Eigenvalues --- 0.33692 0.35729 0.39060 0.39173 0.39864 Eigenvalues --- 0.39995 0.40055 0.40581 0.40604 0.40895 Eigenvalues --- 0.42607 0.44371 0.45160 0.48308 0.50665 Eigenvalues --- 0.67242 0.94730 0.95666 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D1 1 0.60451 0.59123 -0.17514 -0.11520 0.11472 D35 D29 D30 D13 D69 1 0.11373 -0.10886 -0.10821 -0.10582 -0.10211 RFO step: Lambda0=2.823674918D-04 Lambda=-1.91301591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03265468 RMS(Int)= 0.00069622 Iteration 2 RMS(Cart)= 0.00090733 RMS(Int)= 0.00030565 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64433 -0.01017 0.00000 -0.01949 -0.01917 2.62516 R2 2.64636 0.00202 0.00000 -0.00554 -0.00553 2.64082 R3 2.07969 -0.00045 0.00000 0.00075 0.00075 2.08044 R4 2.81300 0.00286 0.00000 0.00608 0.00602 2.81902 R5 2.08394 -0.00021 0.00000 -0.00096 -0.00096 2.08298 R6 4.09309 0.00282 0.00000 0.04466 0.04479 4.13787 R7 2.60566 0.00880 0.00000 0.04483 0.04452 2.65018 R8 2.81043 0.00256 0.00000 0.02350 0.02371 2.83415 R9 2.08374 0.00068 0.00000 -0.00048 -0.00048 2.08326 R10 4.14420 0.00187 0.00000 -0.11880 -0.11905 4.02515 R11 2.08067 0.00002 0.00000 -0.00118 -0.00118 2.07949 R12 2.12289 0.00003 0.00000 -0.00002 -0.00002 2.12287 R13 2.12723 0.00000 0.00000 0.00029 0.00029 2.12752 R14 2.87236 0.00212 0.00000 0.00326 0.00344 2.87580 R15 2.12125 0.00006 0.00000 -0.00059 -0.00059 2.12066 R16 2.12882 0.00015 0.00000 -0.00105 -0.00105 2.12778 R17 2.06476 0.00015 0.00000 0.00189 0.00189 2.06665 R18 2.65554 0.00128 0.00000 0.01111 0.01090 2.66644 R19 2.79904 0.00461 0.00000 0.02494 0.02498 2.82403 R20 2.06558 -0.00009 0.00000 -0.00104 -0.00104 2.06454 R21 2.82427 -0.00161 0.00000 -0.01541 -0.01547 2.80879 R22 2.30545 0.00382 0.00000 0.00193 0.00193 2.30739 R23 2.65229 0.00646 0.00000 0.01477 0.01482 2.66711 R24 2.30534 -0.00044 0.00000 0.00148 0.00148 2.30682 R25 2.66686 -0.00194 0.00000 -0.00699 -0.00700 2.65986 A1 2.05981 0.00192 0.00000 0.01025 0.01054 2.07035 A2 2.10680 -0.00105 0.00000 -0.00248 -0.00268 2.10412 A3 2.10229 -0.00083 0.00000 -0.00509 -0.00533 2.09696 A4 2.10575 0.00057 0.00000 -0.00290 -0.00349 2.10226 A5 2.08995 -0.00069 0.00000 0.01072 0.01028 2.10024 A6 1.69361 -0.00062 0.00000 -0.02439 -0.02405 1.66957 A7 2.01746 0.00020 0.00000 0.00829 0.00837 2.02583 A8 1.64625 0.00040 0.00000 -0.01185 -0.01226 1.63399 A9 1.72237 0.00008 0.00000 -0.00420 -0.00409 1.71828 A10 2.10968 -0.00240 0.00000 -0.03307 -0.03314 2.07653 A11 2.10682 0.00090 0.00000 -0.01918 -0.01906 2.08776 A12 1.70405 -0.00285 0.00000 -0.01771 -0.01711 1.68694 A13 2.00426 0.00167 0.00000 0.03530 0.03404 2.03830 A14 1.62272 0.00252 0.00000 0.05086 0.05050 1.67322 A15 1.71405 0.00003 0.00000 0.01527 0.01407 1.72812 A16 2.05811 -0.00037 0.00000 0.00660 0.00629 2.06440 A17 2.09703 0.00006 0.00000 0.00185 0.00196 2.09899 A18 2.11361 0.00032 0.00000 -0.00787 -0.00773 2.10589 A19 1.91442 0.00030 0.00000 0.00517 0.00542 1.91983 A20 1.88327 -0.00119 0.00000 -0.00733 -0.00722 1.87605 A21 1.97789 0.00188 0.00000 0.01396 0.01346 1.99135 A22 1.85309 0.00037 0.00000 0.00164 0.00154 1.85463 A23 1.91876 -0.00126 0.00000 -0.01272 -0.01252 1.90623 A24 1.91195 -0.00019 0.00000 -0.00136 -0.00131 1.91064 A25 1.98138 -0.00166 0.00000 -0.00336 -0.00351 1.97788 A26 1.92322 0.00039 0.00000 0.00045 0.00042 1.92364 A27 1.87446 0.00073 0.00000 -0.00331 -0.00321 1.87125 A28 1.92031 0.00056 0.00000 -0.00357 -0.00337 1.91694 A29 1.90373 0.00040 0.00000 0.00934 0.00921 1.91294 A30 1.85585 -0.00034 0.00000 0.00092 0.00090 1.85675 A31 1.55276 -0.00069 0.00000 0.02427 0.02431 1.57707 A32 1.88370 -0.00023 0.00000 0.01984 0.01942 1.90312 A33 1.72300 0.00039 0.00000 -0.00102 -0.00051 1.72249 A34 2.19588 0.00077 0.00000 -0.00602 -0.00677 2.18911 A35 2.10545 0.00032 0.00000 -0.00480 -0.00513 2.10032 A36 1.87516 -0.00076 0.00000 -0.01109 -0.01117 1.86398 A37 1.86112 0.00086 0.00000 -0.00338 -0.00347 1.85765 A38 1.53317 0.00027 0.00000 0.00105 0.00120 1.53437 A39 1.79545 -0.00214 0.00000 -0.02355 -0.02363 1.77181 A40 2.19814 -0.00034 0.00000 0.01152 0.01120 2.20934 A41 1.85978 0.00162 0.00000 0.00975 0.00993 1.86972 A42 2.10741 -0.00094 0.00000 -0.00951 -0.00974 2.09768 A43 2.36123 -0.00105 0.00000 -0.01209 -0.01214 2.34909 A44 1.90654 -0.00251 0.00000 -0.00621 -0.00623 1.90030 A45 2.01542 0.00356 0.00000 0.01828 0.01822 2.03365 A46 2.34863 0.00013 0.00000 0.00443 0.00447 2.35311 A47 1.90081 0.00110 0.00000 0.00488 0.00471 1.90553 A48 2.03368 -0.00123 0.00000 -0.00945 -0.00940 2.02428 A49 1.88247 0.00055 0.00000 0.00272 0.00268 1.88514 D1 -0.57017 0.00003 0.00000 0.01230 0.01216 -0.55801 D2 2.98188 -0.00023 0.00000 -0.03470 -0.03491 2.94697 D3 1.16277 0.00025 0.00000 -0.01751 -0.01774 1.14503 D4 2.75142 -0.00020 0.00000 -0.00396 -0.00400 2.74742 D5 0.02028 -0.00046 0.00000 -0.05096 -0.05107 -0.03078 D6 -1.79883 0.00001 0.00000 -0.03377 -0.03389 -1.83272 D7 0.01182 -0.00009 0.00000 -0.00770 -0.00780 0.00403 D8 -2.95004 -0.00020 0.00000 -0.01038 -0.01023 -2.96027 D9 2.97391 0.00012 0.00000 0.00880 0.00856 2.98247 D10 0.01204 0.00001 0.00000 0.00611 0.00613 0.01817 D11 2.66918 0.00038 0.00000 -0.03664 -0.03654 2.63264 D12 -1.60259 0.00033 0.00000 -0.03599 -0.03585 -1.63843 D13 0.51762 0.00046 0.00000 -0.03389 -0.03397 0.48365 D14 -0.86669 0.00043 0.00000 0.00920 0.00919 -0.85750 D15 1.14473 0.00037 0.00000 0.00984 0.00988 1.15461 D16 -3.01825 0.00051 0.00000 0.01194 0.01176 -3.00649 D17 0.90966 0.00076 0.00000 -0.00004 -0.00022 0.90944 D18 2.92108 0.00070 0.00000 0.00061 0.00047 2.92155 D19 -1.24190 0.00083 0.00000 0.00271 0.00235 -1.23955 D20 -1.05531 -0.00105 0.00000 0.02717 0.02668 -1.02863 D21 3.01130 -0.00094 0.00000 0.01522 0.01504 3.02634 D22 0.89812 0.00017 0.00000 0.02697 0.02678 0.92490 D23 1.06758 -0.00050 0.00000 0.01792 0.01743 1.08500 D24 -1.14900 -0.00038 0.00000 0.00596 0.00579 -1.14322 D25 3.02100 0.00073 0.00000 0.01772 0.01753 3.03853 D26 3.10487 -0.00020 0.00000 0.02326 0.02286 3.12773 D27 0.88830 -0.00008 0.00000 0.01131 0.01122 0.89951 D28 -1.22488 0.00102 0.00000 0.02306 0.02296 -1.20193 D29 0.57560 0.00004 0.00000 0.02092 0.02083 0.59643 D30 -2.74751 0.00013 0.00000 0.02470 0.02433 -2.72318 D31 -2.95738 0.00091 0.00000 -0.02233 -0.02147 -2.97885 D32 0.00269 0.00099 0.00000 -0.01855 -0.01797 -0.01528 D33 -1.13683 -0.00064 0.00000 -0.02105 -0.02084 -1.15767 D34 1.82325 -0.00055 0.00000 -0.01728 -0.01734 1.80590 D35 -0.58046 0.00100 0.00000 -0.03954 -0.03910 -0.61956 D36 -2.74328 0.00118 0.00000 -0.03272 -0.03244 -2.77572 D37 1.52546 0.00097 0.00000 -0.03220 -0.03194 1.49352 D38 2.93090 0.00028 0.00000 0.01183 0.01273 2.94363 D39 0.76808 0.00046 0.00000 0.01866 0.01940 0.78748 D40 -1.24637 0.00026 0.00000 0.01917 0.01990 -1.22647 D41 1.17751 -0.00120 0.00000 -0.03443 -0.03502 1.14248 D42 -0.98531 -0.00102 0.00000 -0.02760 -0.02836 -1.01367 D43 -2.99976 -0.00122 0.00000 -0.02709 -0.02786 -3.02762 D44 -3.10199 -0.00085 0.00000 0.02932 0.02940 -3.07260 D45 0.95523 -0.00135 0.00000 0.02175 0.02169 0.97692 D46 -0.99273 -0.00061 0.00000 0.02845 0.02839 -0.96434 D47 1.05717 0.00153 0.00000 0.05593 0.05636 1.11354 D48 -1.16879 0.00103 0.00000 0.04835 0.04865 -1.12014 D49 -3.11675 0.00176 0.00000 0.05506 0.05536 -3.06139 D50 -0.96081 -0.00064 0.00000 0.00864 0.00858 -0.95223 D51 3.09641 -0.00114 0.00000 0.00107 0.00087 3.09728 D52 1.14845 -0.00041 0.00000 0.00777 0.00758 1.15603 D53 0.03748 0.00080 0.00000 0.05191 0.05198 0.08946 D54 2.20189 0.00052 0.00000 0.04728 0.04740 2.24929 D55 -2.05185 0.00067 0.00000 0.05176 0.05189 -1.99996 D56 -2.11169 0.00001 0.00000 0.04477 0.04480 -2.06689 D57 0.05272 -0.00026 0.00000 0.04014 0.04022 0.09294 D58 2.08216 -0.00012 0.00000 0.04462 0.04471 2.12687 D59 2.14152 0.00040 0.00000 0.05089 0.05081 2.19233 D60 -1.97725 0.00013 0.00000 0.04627 0.04623 -1.93102 D61 0.05219 0.00027 0.00000 0.05074 0.05072 0.10291 D62 0.06220 -0.00131 0.00000 -0.03406 -0.03447 0.02773 D63 1.80193 -0.00043 0.00000 -0.03043 -0.03087 1.77106 D64 -1.84636 0.00005 0.00000 -0.01025 -0.01057 -1.85693 D65 -1.72026 -0.00058 0.00000 -0.07933 -0.07926 -1.79952 D66 0.01947 0.00030 0.00000 -0.07569 -0.07566 -0.05619 D67 2.65436 0.00078 0.00000 -0.05552 -0.05536 2.59900 D68 1.90499 -0.00128 0.00000 -0.03165 -0.03185 1.87313 D69 -2.63847 -0.00041 0.00000 -0.02801 -0.02825 -2.66672 D70 -0.00357 0.00008 0.00000 -0.00784 -0.00795 -0.01153 D71 -1.18508 -0.00029 0.00000 0.05043 0.05015 -1.13493 D72 1.95451 -0.00027 0.00000 0.03249 0.03218 1.98669 D73 0.45540 -0.00080 0.00000 0.07748 0.07744 0.53284 D74 -2.68820 -0.00078 0.00000 0.05954 0.05947 -2.62873 D75 -3.13985 0.00002 0.00000 0.03249 0.03252 -3.10733 D76 -0.00026 0.00004 0.00000 0.01455 0.01455 0.01429 D77 1.20589 -0.00060 0.00000 0.02323 0.02348 1.22937 D78 -1.94814 -0.00083 0.00000 0.00869 0.00895 -1.93919 D79 -3.12288 0.00006 0.00000 0.01335 0.01343 -3.10945 D80 0.00628 -0.00016 0.00000 -0.00119 -0.00110 0.00518 D81 -0.45606 0.00067 0.00000 0.03923 0.03902 -0.41704 D82 2.67309 0.00044 0.00000 0.02469 0.02449 2.69759 D83 0.00423 -0.00015 0.00000 -0.01524 -0.01528 -0.01105 D84 -3.13892 -0.00014 0.00000 -0.02925 -0.02961 3.11465 D85 -0.00645 0.00020 0.00000 0.01028 0.01031 0.00386 D86 3.12524 0.00002 0.00000 -0.00121 -0.00107 3.12418 Item Value Threshold Converged? Maximum Force 0.010167 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.169246 0.001800 NO RMS Displacement 0.032382 0.001200 NO Predicted change in Energy=-9.228887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363048 0.968183 -0.161058 2 6 0 0.984560 0.729475 -0.399327 3 6 0 0.079602 3.297806 -0.553104 4 6 0 -0.833598 2.281930 -0.235578 5 1 0 -1.012367 0.169644 0.229773 6 1 0 -1.848433 2.528048 0.111493 7 6 0 1.744833 1.580680 -1.359946 8 1 0 2.826200 1.627493 -1.059239 9 1 0 1.718058 1.067246 -2.361533 10 6 0 1.202258 2.995515 -1.500503 11 1 0 2.033595 3.737212 -1.365939 12 1 0 0.807489 3.146786 -2.544097 13 1 0 -0.227794 4.353035 -0.467589 14 1 0 1.424228 -0.255345 -0.171714 15 6 0 1.246019 3.145050 1.222597 16 1 0 1.850706 3.999961 0.907165 17 6 0 1.710484 1.819324 1.355641 18 1 0 2.712300 1.453485 1.118799 19 6 0 0.153364 3.322666 2.226500 20 6 0 0.921903 1.186508 2.445097 21 8 0 0.923806 0.091355 2.984344 22 8 0 -0.600382 4.237202 2.520386 23 8 0 -0.003344 2.120125 2.948522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389173 0.000000 3 C 2.403494 2.727439 0.000000 4 C 1.397463 2.396379 1.402412 0.000000 5 H 1.100921 2.167232 3.404510 2.170314 0.000000 6 H 2.171136 3.394356 2.179801 1.100419 2.505008 7 C 2.501129 1.491762 2.524383 2.899011 3.481433 8 H 3.378272 2.152570 3.254216 3.807995 4.303658 9 H 3.030331 2.121877 3.306109 3.536396 3.869855 10 C 2.890393 2.528818 1.499767 2.500789 3.985469 11 H 3.855276 3.328858 2.161450 3.408277 4.954969 12 H 3.434434 3.236477 2.125248 2.961486 4.457533 13 H 3.401394 3.821603 1.102413 2.170323 4.313077 14 H 2.165985 1.102264 3.818162 3.397003 2.505754 15 C 3.040123 2.921301 2.130018 2.682547 3.865106 16 H 3.903010 3.626736 2.400462 3.385703 4.829843 17 C 2.706355 2.189668 2.913588 3.036172 3.376824 18 H 3.366203 2.411220 3.623242 3.885107 4.038783 19 C 3.392743 3.782921 2.780693 2.849396 3.909910 20 C 2.913900 2.881588 3.762481 3.386408 3.111764 21 O 3.509755 3.443852 4.848458 4.272586 3.367872 22 O 4.234733 4.831244 3.284994 3.387155 4.686328 23 O 3.335543 3.757387 3.695294 3.294541 3.494868 6 7 8 9 10 6 H 0.000000 7 C 3.996773 0.000000 8 H 4.902428 1.123375 0.000000 9 H 4.579264 1.125837 1.799396 0.000000 10 C 3.481920 1.521809 2.168729 2.173855 0.000000 11 H 4.326086 2.175787 2.274467 2.866966 1.122205 12 H 3.806431 2.175664 2.930571 2.277488 1.125972 13 H 2.508463 3.517600 4.135881 4.262602 2.225943 14 H 4.305554 2.210356 2.509643 2.575052 3.518955 15 C 3.345277 3.060326 3.163340 4.169662 2.727553 16 H 4.059957 3.317216 3.232172 4.393496 2.688171 17 C 3.836155 2.726269 2.667071 3.792501 3.130380 18 H 4.792665 2.663897 2.187944 3.640112 3.393940 19 C 3.018587 4.293004 4.562208 5.346516 3.885583 20 C 3.862667 3.912919 4.012628 4.873580 4.349582 21 O 4.677185 4.665301 4.725398 5.491958 5.350284 22 O 3.206495 5.254914 5.600514 6.265535 4.578084 23 O 3.408737 4.680814 4.930634 5.680534 4.691866 11 12 13 14 15 11 H 0.000000 12 H 1.799999 0.000000 13 H 2.510010 2.615097 0.000000 14 H 4.211652 4.193216 4.904477 0.000000 15 C 2.769738 3.792135 2.547171 3.679477 0.000000 16 H 2.295536 3.705053 2.516898 4.410612 1.093626 17 C 3.345099 4.217287 3.674341 2.592105 1.411020 18 H 3.442378 4.462329 4.423593 2.498931 2.241014 19 C 4.075872 4.818445 2.909478 4.490956 1.494411 20 C 4.718680 5.361701 4.453363 3.029681 2.331404 21 O 5.783499 6.317662 5.603923 3.214238 3.540145 22 O 4.721371 5.368435 3.013343 5.615108 2.507240 23 O 5.037724 5.646268 4.087308 4.173331 2.364360 16 17 18 19 20 16 H 0.000000 17 C 2.230689 0.000000 18 H 2.696604 1.092505 0.000000 19 C 2.253961 2.333035 3.356932 0.000000 20 C 3.338178 1.486348 2.244074 2.280703 0.000000 21 O 4.522280 2.501482 2.921365 3.407239 1.220717 22 O 2.943909 3.541592 4.548340 1.221016 3.410243 23 O 3.337428 2.359017 3.341709 1.411375 1.407537 21 22 23 21 O 0.000000 22 O 4.441448 0.000000 23 O 2.230874 2.240931 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 -0.839667 -0.705075 1.443599 2 6 0 -1.310424 -1.382769 0.326047 3 6 0 -1.295214 1.344113 0.273091 4 6 0 -0.826475 0.692173 1.422881 5 1 0 -0.344110 -1.250619 2.261421 6 1 0 -0.306681 1.253656 2.213749 7 6 0 -2.386211 -0.789627 -0.520249 8 1 0 -2.278828 -1.142567 -1.581321 9 1 0 -3.369438 -1.195186 -0.151066 10 6 0 -2.425125 0.731547 -0.499804 11 1 0 -2.435344 1.126295 -1.550238 12 1 0 -3.383224 1.078530 -0.020782 13 1 0 -1.153806 2.432348 0.167912 14 1 0 -1.166385 -2.471672 0.233689 15 6 0 0.248965 0.678999 -1.034620 16 1 0 -0.164369 1.287911 -1.843569 17 6 0 0.294420 -0.731131 -1.013538 18 1 0 -0.114966 -1.407176 -1.767816 19 6 0 1.428855 1.160862 -0.254281 20 6 0 1.502737 -1.118597 -0.239540 21 8 0 2.029705 -2.178240 0.059811 22 8 0 1.852915 2.259681 0.067668 23 8 0 2.163130 0.044249 0.199585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577140 0.8593222 0.6508099 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5951652603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509516229827E-01 A.U. after 15 cycles Convg = 0.3746D-08 -V/T = 0.9989 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 -0.003806069 0.001836975 -0.000173915 2 6 0.004605731 0.003390939 0.001239142 3 6 0.000420568 -0.008763389 -0.001603900 4 6 0.005303557 0.003457176 -0.001590858 5 1 -0.000165152 0.000009296 0.000043377 6 1 -0.000018095 0.000242511 -0.000517803 7 6 0.000507438 -0.000694904 -0.000178456 8 1 0.000089193 -0.000975200 -0.000104608 9 1 -0.000518550 0.000479269 -0.000229210 10 6 -0.005693457 0.001751326 0.004175338 11 1 -0.000458058 0.000028298 0.000595204 12 1 0.000128908 -0.000619193 0.000197615 13 1 0.001038410 -0.000397141 0.000069012 14 1 -0.000271654 0.000110799 -0.000006896 15 6 -0.001332314 0.000128845 0.002388161 16 1 -0.000643660 0.000074058 -0.000894145 17 6 -0.000813237 -0.000104554 -0.002345939 18 1 0.000093939 0.000584724 0.000098797 19 6 0.000485026 -0.001990527 -0.000932902 20 6 0.000886784 -0.000388211 0.000512297 21 8 -0.000092080 -0.000854127 -0.000325257 22 8 0.001768536 -0.001500914 0.000870140 23 8 -0.001515766 0.004193943 -0.001285197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763389 RMS 0.002022442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006797232 RMS 0.001020198 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07791 -0.00373 0.00378 0.00705 0.00841 Eigenvalues --- 0.00972 0.01089 0.01640 0.01763 0.02014 Eigenvalues --- 0.02176 0.02616 0.02645 0.02877 0.03043 Eigenvalues --- 0.03304 0.03397 0.03548 0.03613 0.03713 Eigenvalues --- 0.03898 0.03941 0.04251 0.04544 0.05476 Eigenvalues --- 0.06274 0.06435 0.06621 0.07445 0.07524 Eigenvalues --- 0.08329 0.09682 0.09819 0.10248 0.10885 Eigenvalues --- 0.11932 0.12963 0.15159 0.15832 0.20706 Eigenvalues --- 0.21882 0.27938 0.29317 0.30941 0.31837 Eigenvalues --- 0.33856 0.35861 0.39066 0.39283 0.39864 Eigenvalues --- 0.39997 0.40057 0.40585 0.40647 0.40896 Eigenvalues --- 0.42962 0.44428 0.45197 0.48393 0.50689 Eigenvalues --- 0.67458 0.94790 0.95688 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D35 R18 1 0.61937 0.57338 -0.17318 0.11978 -0.11759 D1 D29 D30 D67 D37 1 0.11099 -0.11095 -0.10767 0.10576 0.10471 RFO step: Lambda0=2.858525317D-05 Lambda=-3.75620286D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05625881 RMS(Int)= 0.00226086 Iteration 2 RMS(Cart)= 0.00260931 RMS(Int)= 0.00062753 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00062753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62516 0.00207 0.00000 0.00710 0.00722 2.63238 R2 2.64082 -0.00239 0.00000 -0.00123 -0.00081 2.64001 R3 2.08044 0.00011 0.00000 0.00002 0.00002 2.08046 R4 2.81902 -0.00211 0.00000 0.00354 0.00333 2.82236 R5 2.08298 -0.00021 0.00000 0.00064 0.00064 2.08362 R6 4.13787 -0.00195 0.00000 -0.09135 -0.09152 4.04635 R7 2.65018 -0.00680 0.00000 0.00347 0.00374 2.65391 R8 2.83415 -0.00662 0.00000 -0.00220 -0.00215 2.83200 R9 2.08326 -0.00066 0.00000 -0.00132 -0.00132 2.08194 R10 4.02515 -0.00071 0.00000 0.09088 0.09091 4.11606 R11 2.07949 -0.00009 0.00000 0.00022 0.00022 2.07971 R12 2.12287 0.00002 0.00000 -0.00216 -0.00216 2.12071 R13 2.12752 0.00000 0.00000 0.00105 0.00105 2.12857 R14 2.87580 -0.00063 0.00000 0.00054 0.00036 2.87616 R15 2.12066 -0.00025 0.00000 0.00175 0.00175 2.12241 R16 2.12778 -0.00031 0.00000 -0.00121 -0.00121 2.12657 R17 2.06665 -0.00004 0.00000 -0.00215 -0.00215 2.06450 R18 2.66644 -0.00142 0.00000 0.00243 0.00192 2.66837 R19 2.82403 -0.00212 0.00000 -0.00459 -0.00463 2.81940 R20 2.06454 -0.00013 0.00000 0.00260 0.00260 2.06713 R21 2.80879 0.00023 0.00000 0.00623 0.00610 2.81489 R22 2.30739 -0.00201 0.00000 -0.00108 -0.00108 2.30631 R23 2.66711 -0.00323 0.00000 0.01307 0.01332 2.68043 R24 2.30682 0.00062 0.00000 -0.00015 -0.00015 2.30667 R25 2.65986 0.00129 0.00000 -0.00982 -0.00963 2.65023 A1 2.07035 -0.00123 0.00000 -0.00314 -0.00395 2.06640 A2 2.10412 0.00074 0.00000 -0.00104 -0.00079 2.10334 A3 2.09696 0.00048 0.00000 0.00133 0.00171 2.09867 A4 2.10226 -0.00044 0.00000 -0.02539 -0.02775 2.07451 A5 2.10024 0.00023 0.00000 0.00196 0.00157 2.10181 A6 1.66957 0.00013 0.00000 0.02843 0.02943 1.69899 A7 2.02583 0.00010 0.00000 0.00002 0.00019 2.02603 A8 1.63399 0.00027 0.00000 0.04438 0.04428 1.67827 A9 1.71828 -0.00012 0.00000 -0.00705 -0.00714 1.71114 A10 2.07653 0.00102 0.00000 0.00937 0.00810 2.08463 A11 2.08776 -0.00038 0.00000 0.01155 0.01176 2.09951 A12 1.68694 0.00087 0.00000 0.00389 0.00436 1.69130 A13 2.03830 -0.00075 0.00000 -0.00767 -0.00721 2.03109 A14 1.67322 -0.00018 0.00000 -0.03656 -0.03681 1.63641 A15 1.72812 -0.00044 0.00000 0.00074 0.00045 1.72857 A16 2.06440 0.00094 0.00000 0.00174 0.00114 2.06553 A17 2.09899 -0.00015 0.00000 -0.00387 -0.00361 2.09537 A18 2.10589 -0.00075 0.00000 -0.00010 0.00020 2.10609 A19 1.91983 -0.00014 0.00000 0.00927 0.01038 1.93021 A20 1.87605 0.00107 0.00000 -0.01488 -0.01370 1.86235 A21 1.99135 -0.00188 0.00000 0.00147 -0.00237 1.98898 A22 1.85463 -0.00028 0.00000 0.00677 0.00625 1.86088 A23 1.90623 0.00138 0.00000 0.00129 0.00253 1.90876 A24 1.91064 -0.00006 0.00000 -0.00379 -0.00288 1.90776 A25 1.97788 0.00144 0.00000 0.00556 0.00201 1.97988 A26 1.92364 -0.00071 0.00000 -0.00676 -0.00557 1.91807 A27 1.87125 -0.00034 0.00000 0.00494 0.00589 1.87715 A28 1.91694 -0.00026 0.00000 -0.00367 -0.00257 1.91437 A29 1.91294 -0.00064 0.00000 0.00235 0.00330 1.91624 A30 1.85675 0.00046 0.00000 -0.00265 -0.00317 1.85358 A31 1.57707 0.00013 0.00000 -0.03586 -0.03558 1.54149 A32 1.90312 -0.00058 0.00000 -0.02619 -0.02656 1.87656 A33 1.72249 0.00027 0.00000 0.02217 0.02263 1.74512 A34 2.18911 0.00000 0.00000 0.01689 0.01573 2.20483 A35 2.10032 -0.00018 0.00000 0.00394 0.00394 2.10425 A36 1.86398 0.00027 0.00000 0.00298 0.00300 1.86698 A37 1.85765 -0.00021 0.00000 0.02624 0.02572 1.88337 A38 1.53437 -0.00012 0.00000 0.01561 0.01587 1.55024 A39 1.77181 0.00040 0.00000 -0.03194 -0.03153 1.74028 A40 2.20934 0.00012 0.00000 -0.01063 -0.01116 2.19818 A41 1.86972 -0.00032 0.00000 -0.00297 -0.00271 1.86701 A42 2.09768 0.00020 0.00000 0.00720 0.00742 2.10510 A43 2.34909 0.00027 0.00000 0.00426 0.00421 2.35330 A44 1.90030 0.00115 0.00000 -0.00232 -0.00276 1.89754 A45 2.03365 -0.00142 0.00000 -0.00138 -0.00142 2.03223 A46 2.35311 -0.00005 0.00000 -0.00311 -0.00293 2.35018 A47 1.90553 -0.00076 0.00000 0.00263 0.00220 1.90773 A48 2.02428 0.00081 0.00000 0.00075 0.00093 2.02521 A49 1.88514 -0.00034 0.00000 0.00008 0.00000 1.88515 D1 -0.55801 -0.00012 0.00000 -0.04415 -0.04322 -0.60124 D2 2.94697 0.00020 0.00000 0.03053 0.03078 2.97775 D3 1.14503 0.00020 0.00000 0.02065 0.02031 1.16534 D4 2.74742 -0.00016 0.00000 -0.02455 -0.02370 2.72372 D5 -0.03078 0.00017 0.00000 0.05013 0.05030 0.01952 D6 -1.83272 0.00016 0.00000 0.04025 0.03983 -1.79289 D7 0.00403 0.00008 0.00000 -0.02669 -0.02632 -0.02230 D8 -2.96027 -0.00011 0.00000 -0.01269 -0.01259 -2.97287 D9 2.98247 0.00014 0.00000 -0.04644 -0.04603 2.93644 D10 0.01817 -0.00005 0.00000 -0.03243 -0.03230 -0.01413 D11 2.63264 0.00036 0.00000 0.15404 0.15321 2.78585 D12 -1.63843 0.00054 0.00000 0.15868 0.15837 -1.48007 D13 0.48365 0.00002 0.00000 0.14412 0.14355 0.62720 D14 -0.85750 0.00008 0.00000 0.08308 0.08296 -0.77454 D15 1.15461 0.00026 0.00000 0.08773 0.08811 1.24273 D16 -3.00649 -0.00026 0.00000 0.07317 0.07330 -2.93319 D17 0.90944 0.00011 0.00000 0.09785 0.09784 1.00728 D18 2.92155 0.00029 0.00000 0.10250 0.10300 3.02455 D19 -1.23955 -0.00023 0.00000 0.08794 0.08818 -1.15137 D20 -1.02863 0.00056 0.00000 0.02921 0.02915 -0.99948 D21 3.02634 0.00051 0.00000 0.03031 0.02999 3.05633 D22 0.92490 0.00030 0.00000 0.02205 0.02169 0.94658 D23 1.08500 0.00017 0.00000 0.01410 0.01384 1.09885 D24 -1.14322 0.00012 0.00000 0.01520 0.01469 -1.12852 D25 3.03853 -0.00009 0.00000 0.00695 0.00639 3.04492 D26 3.12773 0.00031 0.00000 0.02193 0.02200 -3.13346 D27 0.89951 0.00026 0.00000 0.02303 0.02284 0.92236 D28 -1.20193 0.00005 0.00000 0.01478 0.01454 -1.18739 D29 0.59643 0.00032 0.00000 0.00135 0.00093 0.59736 D30 -2.72318 0.00058 0.00000 -0.01311 -0.01329 -2.73647 D31 -2.97885 -0.00013 0.00000 0.03321 0.03309 -2.94576 D32 -0.01528 0.00012 0.00000 0.01875 0.01887 0.00359 D33 -1.15767 -0.00021 0.00000 0.03956 0.03955 -1.11812 D34 1.80590 0.00004 0.00000 0.02510 0.02533 1.83123 D35 -0.61956 -0.00056 0.00000 0.10010 0.10011 -0.51945 D36 -2.77572 -0.00071 0.00000 0.10601 0.10624 -2.66947 D37 1.49352 -0.00070 0.00000 0.10991 0.10963 1.60315 D38 2.94363 -0.00019 0.00000 0.06456 0.06470 3.00833 D39 0.78748 -0.00035 0.00000 0.07047 0.07084 0.85831 D40 -1.22647 -0.00034 0.00000 0.07437 0.07423 -1.15224 D41 1.14248 0.00057 0.00000 0.08527 0.08519 1.22767 D42 -1.01367 0.00042 0.00000 0.09117 0.09132 -0.92235 D43 -3.02762 0.00043 0.00000 0.09507 0.09472 -2.93291 D44 -3.07260 0.00058 0.00000 0.01362 0.01377 -3.05883 D45 0.97692 0.00068 0.00000 0.01829 0.01777 0.99468 D46 -0.96434 0.00044 0.00000 0.01330 0.01312 -0.95122 D47 1.11354 -0.00060 0.00000 0.01042 0.01165 1.12518 D48 -1.12014 -0.00050 0.00000 0.01509 0.01564 -1.10449 D49 -3.06139 -0.00073 0.00000 0.01009 0.01100 -3.05039 D50 -0.95223 0.00031 0.00000 0.02680 0.02724 -0.92498 D51 3.09728 0.00041 0.00000 0.03147 0.03124 3.12853 D52 1.15603 0.00017 0.00000 0.02648 0.02659 1.18262 D53 0.08946 -0.00035 0.00000 -0.16185 -0.16200 -0.07254 D54 2.24929 -0.00044 0.00000 -0.16946 -0.16977 2.07951 D55 -1.99996 -0.00041 0.00000 -0.17342 -0.17319 -2.17315 D56 -2.06689 0.00013 0.00000 -0.17602 -0.17586 -2.24275 D57 0.09294 0.00003 0.00000 -0.18363 -0.18363 -0.09069 D58 2.12687 0.00006 0.00000 -0.18759 -0.18704 1.93983 D59 2.19233 -0.00028 0.00000 -0.18275 -0.18317 2.00916 D60 -1.93102 -0.00038 0.00000 -0.19035 -0.19094 -2.12196 D61 0.10291 -0.00035 0.00000 -0.19432 -0.19435 -0.09144 D62 0.02773 0.00027 0.00000 -0.03227 -0.03228 -0.00455 D63 1.77106 -0.00001 0.00000 0.00485 0.00436 1.77542 D64 -1.85693 0.00004 0.00000 -0.00617 -0.00634 -1.86327 D65 -1.79952 0.00057 0.00000 0.02831 0.02896 -1.77057 D66 -0.05619 0.00029 0.00000 0.06543 0.06560 0.00941 D67 2.59900 0.00034 0.00000 0.05441 0.05490 2.65390 D68 1.87313 0.00046 0.00000 -0.01655 -0.01633 1.85680 D69 -2.66672 0.00018 0.00000 0.02057 0.02031 -2.64641 D70 -0.01153 0.00023 0.00000 0.00955 0.00961 -0.00192 D71 -1.13493 -0.00086 0.00000 -0.08458 -0.08484 -1.21977 D72 1.98669 -0.00067 0.00000 -0.04705 -0.04719 1.93950 D73 0.53284 -0.00057 0.00000 -0.11261 -0.11230 0.42054 D74 -2.62873 -0.00039 0.00000 -0.07508 -0.07465 -2.70338 D75 -3.10733 -0.00041 0.00000 -0.06574 -0.06582 3.11004 D76 0.01429 -0.00022 0.00000 -0.02821 -0.02817 -0.01388 D77 1.22937 -0.00016 0.00000 -0.01619 -0.01597 1.21340 D78 -1.93919 0.00003 0.00000 -0.00264 -0.00234 -1.94152 D79 -3.10945 -0.00034 0.00000 -0.00145 -0.00146 -3.11091 D80 0.00518 -0.00015 0.00000 0.01209 0.01217 0.01735 D81 -0.41704 -0.00030 0.00000 -0.01732 -0.01746 -0.43451 D82 2.69759 -0.00012 0.00000 -0.00377 -0.00383 2.69376 D83 -0.01105 0.00014 0.00000 0.03579 0.03581 0.02476 D84 3.11465 0.00030 0.00000 0.06574 0.06570 -3.10283 D85 0.00386 0.00000 0.00000 -0.02990 -0.02992 -0.02606 D86 3.12418 0.00014 0.00000 -0.01928 -0.01920 3.10498 Item Value Threshold Converged? Maximum Force 0.006797 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.297519 0.001800 NO RMS Displacement 0.056339 0.001200 NO Predicted change in Energy=-1.632888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356792 0.967525 -0.143706 2 6 0 1.003469 0.746418 -0.346771 3 6 0 0.062427 3.293547 -0.592035 4 6 0 -0.846298 2.268671 -0.281937 5 1 0 -0.993702 0.177946 0.284035 6 1 0 -1.876390 2.505527 0.024626 7 6 0 1.719805 1.557217 -1.376377 8 1 0 2.825575 1.550417 -1.184982 9 1 0 1.560617 1.039873 -2.364188 10 6 0 1.234057 2.996046 -1.477849 11 1 0 2.078778 3.697982 -1.242999 12 1 0 0.924724 3.220045 -2.536389 13 1 0 -0.247133 4.348935 -0.527966 14 1 0 1.453854 -0.228826 -0.098199 15 6 0 1.233362 3.168516 1.240316 16 1 0 1.799965 4.038202 0.899532 17 6 0 1.715371 1.845613 1.347296 18 1 0 2.729306 1.510474 1.110249 19 6 0 0.147410 3.319467 2.252181 20 6 0 0.929836 1.182467 2.425262 21 8 0 0.944784 0.076313 2.941171 22 8 0 -0.577144 4.235340 2.606700 23 8 0 -0.015447 2.085667 2.932723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392994 0.000000 3 C 2.405643 2.726459 0.000000 4 C 1.397034 2.396476 1.404391 0.000000 5 H 1.100933 2.170200 3.404391 2.170987 0.000000 6 H 2.168632 3.394995 2.181802 1.100533 2.502811 7 C 2.485853 1.493526 2.525259 2.879037 3.467344 8 H 3.398746 2.160805 3.320402 3.848899 4.316082 9 H 2.934660 2.113410 3.234833 3.411591 3.778962 10 C 2.902694 2.528504 1.498629 2.507421 4.001104 11 H 3.820451 3.266687 2.157080 3.394502 4.915549 12 H 3.527188 3.304460 2.128255 3.020627 4.570505 13 H 3.404939 3.817717 1.101715 2.178767 4.314378 14 H 2.170660 1.102604 3.819300 3.400287 2.510398 15 C 3.047699 2.904867 2.178126 2.729828 3.849389 16 H 3.894741 3.608812 2.407971 3.395559 4.804684 17 C 2.699627 2.141237 2.930826 3.065213 3.354208 18 H 3.375084 2.384366 3.631716 3.911264 4.039684 19 C 3.395015 3.756058 2.845604 2.917770 3.878774 20 C 2.881181 2.807085 3.783271 3.415174 3.048591 21 O 3.464798 3.356046 4.859289 4.289852 3.290657 22 O 4.276903 4.836724 3.395281 3.504918 4.693691 23 O 3.291075 3.686036 3.726790 3.325334 3.407628 6 7 8 9 10 6 H 0.000000 7 C 3.974258 0.000000 8 H 4.948117 1.122232 0.000000 9 H 4.434816 1.126390 1.803136 0.000000 10 C 3.488972 1.521998 2.169917 2.172292 0.000000 11 H 4.321132 2.174748 2.274446 2.931057 1.123131 12 H 3.862069 2.177792 2.868307 2.277534 1.125331 13 H 2.521506 3.518854 4.207719 4.193991 2.219574 14 H 4.310720 2.212333 2.495680 2.599173 3.514476 15 C 3.404117 3.111269 3.321965 4.198888 2.723631 16 H 4.078008 3.367711 3.403843 4.438371 2.656743 17 C 3.884031 2.738902 2.780669 3.801089 3.088139 18 H 4.835405 2.684136 2.297596 3.695810 3.337805 19 C 3.117734 4.329479 4.702786 5.338967 3.898529 20 C 3.922811 3.900890 4.094273 4.832913 4.314614 21 O 4.729306 4.629790 4.768175 5.427203 5.304362 22 O 3.368590 5.321016 5.758832 6.284167 4.636791 23 O 3.477991 4.675329 5.031242 5.624494 4.673671 11 12 13 14 15 11 H 0.000000 12 H 1.798089 0.000000 13 H 2.518904 2.584841 0.000000 14 H 4.137744 4.256696 4.902444 0.000000 15 C 2.676176 3.789646 2.590767 3.658165 0.000000 16 H 2.187219 3.638816 2.514939 4.395770 1.092487 17 C 3.205147 4.194901 3.692513 2.541878 1.412038 18 H 3.278133 4.413288 4.427166 2.472304 2.236933 19 C 4.011202 4.852268 2.990767 4.452131 1.491962 20 C 4.593912 5.363742 4.487018 2.938401 2.332513 21 O 5.648868 6.315624 5.631241 3.096778 3.540890 22 O 4.707745 5.453237 3.154036 5.600912 2.506601 23 O 4.941862 5.664091 4.141549 4.086835 2.365656 16 17 18 19 20 16 H 0.000000 17 C 2.239442 0.000000 18 H 2.701386 1.093879 0.000000 19 C 2.253260 2.334431 3.353007 0.000000 20 C 3.352641 1.489577 2.252763 2.282306 0.000000 21 O 4.538303 2.502931 2.931486 3.410068 1.220640 22 O 2.933246 3.542954 4.538377 1.220444 3.409390 23 O 3.352906 2.359436 3.344537 1.418423 1.402444 21 22 23 21 O 0.000000 22 O 4.441356 0.000000 23 O 2.227020 2.245637 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 -0.837841 -0.704330 1.430085 2 6 0 -1.279491 -1.361277 0.283874 3 6 0 -1.318862 1.364843 0.301253 4 6 0 -0.869151 0.692223 1.449145 5 1 0 -0.316566 -1.258238 2.226019 6 1 0 -0.383287 1.243322 2.268534 7 6 0 -2.406859 -0.769660 -0.496929 8 1 0 -2.412459 -1.168332 -1.545945 9 1 0 -3.358864 -1.126056 -0.011726 10 6 0 -2.400640 0.751840 -0.535331 11 1 0 -2.307380 1.103089 -1.598039 12 1 0 -3.385161 1.146531 -0.159421 13 1 0 -1.186159 2.454543 0.207871 14 1 0 -1.127962 -2.447405 0.169415 15 6 0 0.277742 0.710500 -1.028003 16 1 0 -0.144438 1.356986 -1.800886 17 6 0 0.279287 -0.701537 -1.027557 18 1 0 -0.136741 -1.344377 -1.808741 19 6 0 1.466449 1.147509 -0.239366 20 6 0 1.468542 -1.134794 -0.242190 21 8 0 1.957693 -2.214684 0.048548 22 8 0 1.955814 2.226669 0.052901 23 8 0 2.146988 -0.003481 0.233931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543794 0.8564495 0.6497533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2864194033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509247303071E-01 A.U. after 15 cycles Convg = 0.6234D-08 -V/T = 0.9989 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 -0.003007627 0.002568323 0.001331175 2 6 0.003494886 0.002639268 -0.001945460 3 6 -0.000647004 -0.012125879 0.000067658 4 6 0.008197516 0.007028770 0.000204429 5 1 -0.000486494 -0.000111042 -0.000804003 6 1 0.000146400 0.000486907 -0.000790803 7 6 0.000169179 -0.000731739 -0.000103255 8 1 -0.000227823 -0.000894873 0.000686768 9 1 0.000419582 0.000613811 -0.000414558 10 6 -0.004953851 0.001913450 0.004326038 11 1 -0.000446257 0.000173673 -0.000137613 12 1 -0.000150196 -0.001085823 -0.000013601 13 1 0.000205319 -0.000841197 0.000570673 14 1 -0.000457540 0.000208511 0.000405186 15 6 -0.004356222 -0.001561477 0.000277848 16 1 0.000087259 -0.000109594 0.000580693 17 6 -0.000989221 0.001394944 -0.002525683 18 1 -0.000156706 0.000529026 0.000480103 19 6 0.002359066 -0.004557831 0.000369258 20 6 0.001712956 -0.000581647 -0.000780629 21 8 0.000530110 -0.002016044 0.000002788 22 8 0.000634196 -0.002563810 -0.000242286 23 8 -0.002077527 0.009624272 -0.001544728 ------------------------------------------------------------------- Cartesian Forces: Max 0.012125879 RMS 0.002775406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011102381 RMS 0.001440401 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07722 0.00100 0.00252 0.00706 0.00785 Eigenvalues --- 0.00965 0.01085 0.01673 0.01770 0.02012 Eigenvalues --- 0.02206 0.02613 0.02676 0.02856 0.03054 Eigenvalues --- 0.03297 0.03405 0.03540 0.03616 0.03712 Eigenvalues --- 0.03889 0.03934 0.04265 0.04526 0.05430 Eigenvalues --- 0.06259 0.06415 0.06614 0.07398 0.07542 Eigenvalues --- 0.08303 0.09641 0.10016 0.10211 0.10869 Eigenvalues --- 0.11898 0.12906 0.15164 0.15684 0.20659 Eigenvalues --- 0.22180 0.27853 0.29223 0.31027 0.31912 Eigenvalues --- 0.33821 0.35835 0.39072 0.39342 0.39863 Eigenvalues --- 0.39997 0.40058 0.40588 0.40660 0.40894 Eigenvalues --- 0.43191 0.44429 0.45197 0.48530 0.50728 Eigenvalues --- 0.67808 0.94851 0.95690 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D35 1 -0.61536 -0.57942 0.17203 0.11691 -0.11446 D29 D1 D30 D67 D13 1 0.11140 -0.11061 0.10737 -0.10348 0.10216 RFO step: Lambda0=4.896239266D-05 Lambda=-1.27554777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02108046 RMS(Int)= 0.00027183 Iteration 2 RMS(Cart)= 0.00031144 RMS(Int)= 0.00007919 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 0.00159 0.00000 -0.00312 -0.00314 2.62924 R2 2.64001 -0.00252 0.00000 0.00105 0.00104 2.64106 R3 2.08046 0.00005 0.00000 -0.00044 -0.00044 2.08002 R4 2.82236 -0.00259 0.00000 -0.00330 -0.00339 2.81897 R5 2.08362 -0.00028 0.00000 0.00002 0.00002 2.08364 R6 4.04635 -0.00162 0.00000 0.02774 0.02768 4.07403 R7 2.65391 -0.01110 0.00000 -0.03219 -0.03218 2.62174 R8 2.83200 -0.00572 0.00000 -0.02423 -0.02415 2.80784 R9 2.08194 -0.00083 0.00000 0.00125 0.00125 2.08319 R10 4.11606 -0.00282 0.00000 0.00638 0.00645 4.12251 R11 2.07971 -0.00025 0.00000 0.00093 0.00093 2.08064 R12 2.12071 -0.00010 0.00000 0.00031 0.00031 2.12102 R13 2.12857 0.00002 0.00000 -0.00050 -0.00050 2.12807 R14 2.87616 -0.00105 0.00000 0.00361 0.00361 2.87976 R15 2.12241 -0.00026 0.00000 -0.00059 -0.00059 2.12182 R16 2.12657 -0.00016 0.00000 0.00155 0.00155 2.12812 R17 2.06450 -0.00022 0.00000 -0.00038 -0.00038 2.06413 R18 2.66837 -0.00298 0.00000 -0.00860 -0.00857 2.65980 R19 2.81940 -0.00336 0.00000 -0.00824 -0.00820 2.81120 R20 2.06713 -0.00041 0.00000 -0.00046 -0.00046 2.06668 R21 2.81489 -0.00045 0.00000 0.00186 0.00183 2.81672 R22 2.30631 -0.00237 0.00000 0.00082 0.00082 2.30712 R23 2.68043 -0.00695 0.00000 -0.02521 -0.02521 2.65522 R24 2.30667 0.00183 0.00000 -0.00013 -0.00013 2.30654 R25 2.65023 0.00321 0.00000 0.01683 0.01680 2.66703 A1 2.06640 -0.00150 0.00000 -0.00669 -0.00681 2.05960 A2 2.10334 0.00108 0.00000 0.00792 0.00796 2.11130 A3 2.09867 0.00046 0.00000 0.00049 0.00053 2.09921 A4 2.07451 -0.00009 0.00000 0.01364 0.01350 2.08801 A5 2.10181 0.00027 0.00000 -0.00855 -0.00853 2.09327 A6 1.69899 -0.00090 0.00000 -0.01055 -0.01044 1.68855 A7 2.02603 -0.00003 0.00000 -0.00164 -0.00153 2.02450 A8 1.67827 0.00054 0.00000 -0.00904 -0.00910 1.66917 A9 1.71114 0.00004 0.00000 0.01175 0.01178 1.72292 A10 2.08463 0.00176 0.00000 0.01450 0.01442 2.09905 A11 2.09951 -0.00114 0.00000 -0.01445 -0.01457 2.08495 A12 1.69130 0.00050 0.00000 -0.00306 -0.00315 1.68814 A13 2.03109 -0.00062 0.00000 0.00466 0.00474 2.03583 A14 1.63641 0.00010 0.00000 0.00874 0.00872 1.64513 A15 1.72857 -0.00054 0.00000 -0.01662 -0.01670 1.71187 A16 2.06553 0.00141 0.00000 0.00181 0.00168 2.06721 A17 2.09537 0.00001 0.00000 0.00221 0.00220 2.09757 A18 2.10609 -0.00128 0.00000 -0.00053 -0.00056 2.10553 A19 1.93021 -0.00031 0.00000 -0.00900 -0.00888 1.92133 A20 1.86235 0.00144 0.00000 0.01197 0.01211 1.87446 A21 1.98898 -0.00223 0.00000 -0.00696 -0.00734 1.98164 A22 1.86088 -0.00039 0.00000 -0.00157 -0.00160 1.85928 A23 1.90876 0.00180 0.00000 0.01089 0.01092 1.91968 A24 1.90776 -0.00023 0.00000 -0.00513 -0.00494 1.90282 A25 1.97988 0.00109 0.00000 0.00068 0.00048 1.98037 A26 1.91807 -0.00063 0.00000 0.00341 0.00347 1.92155 A27 1.87715 0.00004 0.00000 0.00217 0.00218 1.87933 A28 1.91437 0.00011 0.00000 0.00421 0.00417 1.91854 A29 1.91624 -0.00102 0.00000 -0.01181 -0.01167 1.90457 A30 1.85358 0.00035 0.00000 0.00122 0.00120 1.85478 A31 1.54149 0.00049 0.00000 0.00562 0.00561 1.54710 A32 1.87656 -0.00029 0.00000 -0.00694 -0.00703 1.86953 A33 1.74512 -0.00031 0.00000 -0.00613 -0.00602 1.73911 A34 2.20483 -0.00026 0.00000 -0.00440 -0.00437 2.20046 A35 2.10425 -0.00036 0.00000 0.00752 0.00750 2.11175 A36 1.86698 0.00062 0.00000 0.00039 0.00035 1.86733 A37 1.88337 -0.00047 0.00000 -0.00047 -0.00056 1.88281 A38 1.55024 0.00013 0.00000 0.01446 0.01455 1.56480 A39 1.74028 0.00058 0.00000 0.00299 0.00297 1.74326 A40 2.19818 0.00041 0.00000 0.00495 0.00480 2.20298 A41 1.86701 -0.00056 0.00000 0.00038 0.00039 1.86740 A42 2.10510 0.00006 0.00000 -0.01507 -0.01511 2.08999 A43 2.35330 0.00032 0.00000 -0.00046 -0.00050 2.35280 A44 1.89754 0.00192 0.00000 0.00822 0.00823 1.90577 A45 2.03223 -0.00224 0.00000 -0.00758 -0.00762 2.02461 A46 2.35018 -0.00039 0.00000 0.00094 0.00096 2.35114 A47 1.90773 -0.00140 0.00000 -0.00761 -0.00767 1.90006 A48 2.02521 0.00179 0.00000 0.00666 0.00669 2.03190 A49 1.88515 -0.00058 0.00000 -0.00098 -0.00102 1.88413 D1 -0.60124 0.00007 0.00000 0.00709 0.00730 -0.59394 D2 2.97775 -0.00030 0.00000 -0.00144 -0.00130 2.97645 D3 1.16534 0.00015 0.00000 -0.00636 -0.00640 1.15894 D4 2.72372 -0.00020 0.00000 -0.00352 -0.00339 2.72032 D5 0.01952 -0.00057 0.00000 -0.01206 -0.01200 0.00752 D6 -1.79289 -0.00013 0.00000 -0.01698 -0.01709 -1.80998 D7 -0.02230 0.00030 0.00000 0.02110 0.02115 -0.00115 D8 -2.97287 -0.00038 0.00000 0.00076 0.00069 -2.97218 D9 2.93644 0.00064 0.00000 0.03250 0.03259 2.96902 D10 -0.01413 -0.00004 0.00000 0.01216 0.01213 -0.00201 D11 2.78585 -0.00049 0.00000 -0.03895 -0.03901 2.74684 D12 -1.48007 -0.00030 0.00000 -0.03872 -0.03875 -1.51882 D13 0.62720 -0.00096 0.00000 -0.04111 -0.04109 0.58611 D14 -0.77454 -0.00006 0.00000 -0.03270 -0.03266 -0.80720 D15 1.24273 0.00013 0.00000 -0.03247 -0.03240 1.21033 D16 -2.93319 -0.00053 0.00000 -0.03486 -0.03474 -2.96793 D17 1.00728 0.00026 0.00000 -0.02446 -0.02440 0.98288 D18 3.02455 0.00045 0.00000 -0.02424 -0.02414 3.00041 D19 -1.15137 -0.00021 0.00000 -0.02662 -0.02648 -1.17785 D20 -0.99948 0.00071 0.00000 -0.01835 -0.01838 -1.01787 D21 3.05633 0.00033 0.00000 -0.02923 -0.02922 3.02710 D22 0.94658 0.00020 0.00000 -0.01684 -0.01689 0.92969 D23 1.09885 0.00055 0.00000 -0.00836 -0.00840 1.09045 D24 -1.12852 0.00017 0.00000 -0.01924 -0.01924 -1.14777 D25 3.04492 0.00003 0.00000 -0.00685 -0.00691 3.03800 D26 -3.13346 0.00065 0.00000 -0.00970 -0.00970 3.14003 D27 0.92236 0.00027 0.00000 -0.02058 -0.02054 0.90181 D28 -1.18739 0.00013 0.00000 -0.00819 -0.00821 -1.19560 D29 0.59736 -0.00025 0.00000 -0.01469 -0.01478 0.58258 D30 -2.73647 0.00058 0.00000 0.00609 0.00609 -2.73038 D31 -2.94576 -0.00038 0.00000 -0.00028 -0.00050 -2.94626 D32 0.00359 0.00045 0.00000 0.02051 0.02037 0.02396 D33 -1.11812 -0.00101 0.00000 -0.02605 -0.02611 -1.14422 D34 1.83123 -0.00019 0.00000 -0.00527 -0.00523 1.82600 D35 -0.51945 -0.00018 0.00000 -0.01909 -0.01922 -0.53867 D36 -2.66947 -0.00063 0.00000 -0.02764 -0.02767 -2.69714 D37 1.60315 -0.00074 0.00000 -0.03205 -0.03211 1.57104 D38 3.00833 0.00009 0.00000 -0.02852 -0.02868 2.97965 D39 0.85831 -0.00036 0.00000 -0.03707 -0.03713 0.82119 D40 -1.15224 -0.00047 0.00000 -0.04148 -0.04157 -1.19381 D41 1.22767 0.00076 0.00000 -0.01510 -0.01518 1.21249 D42 -0.92235 0.00030 0.00000 -0.02365 -0.02363 -0.94598 D43 -2.93291 0.00020 0.00000 -0.02806 -0.02807 -2.96098 D44 -3.05883 0.00112 0.00000 -0.00750 -0.00758 -3.06641 D45 0.99468 0.00128 0.00000 -0.00348 -0.00355 0.99113 D46 -0.95122 0.00082 0.00000 0.00077 0.00066 -0.95056 D47 1.12518 -0.00076 0.00000 -0.02338 -0.02336 1.10182 D48 -1.10449 -0.00060 0.00000 -0.01935 -0.01934 -1.12383 D49 -3.05039 -0.00106 0.00000 -0.01510 -0.01513 -3.06552 D50 -0.92498 -0.00006 0.00000 -0.02741 -0.02738 -0.95237 D51 3.12853 0.00010 0.00000 -0.02339 -0.02336 3.10517 D52 1.18262 -0.00036 0.00000 -0.01914 -0.01915 1.16347 D53 -0.07254 -0.00019 0.00000 0.04177 0.04171 -0.03083 D54 2.07951 -0.00014 0.00000 0.04987 0.04976 2.12928 D55 -2.17315 -0.00025 0.00000 0.04696 0.04687 -2.12627 D56 -2.24275 0.00045 0.00000 0.05022 0.05028 -2.19246 D57 -0.09069 0.00049 0.00000 0.05831 0.05834 -0.03236 D58 1.93983 0.00039 0.00000 0.05541 0.05545 1.99528 D59 2.00916 0.00003 0.00000 0.04886 0.04886 2.05803 D60 -2.12196 0.00007 0.00000 0.05695 0.05691 -2.06505 D61 -0.09144 -0.00003 0.00000 0.05405 0.05402 -0.03741 D62 -0.00455 0.00039 0.00000 0.01817 0.01808 0.01353 D63 1.77542 0.00038 0.00000 0.03938 0.03938 1.81480 D64 -1.86327 0.00017 0.00000 0.01482 0.01479 -1.84849 D65 -1.77057 0.00010 0.00000 0.01841 0.01836 -1.75221 D66 0.00941 0.00008 0.00000 0.03961 0.03966 0.04907 D67 2.65390 -0.00012 0.00000 0.01506 0.01507 2.66896 D68 1.85680 0.00018 0.00000 0.00856 0.00857 1.86538 D69 -2.64641 0.00017 0.00000 0.02977 0.02987 -2.61654 D70 -0.00192 -0.00004 0.00000 0.00521 0.00528 0.00336 D71 -1.21977 -0.00002 0.00000 0.00675 0.00673 -1.21305 D72 1.93950 -0.00015 0.00000 -0.00649 -0.00648 1.93302 D73 0.42054 0.00030 0.00000 0.01132 0.01132 0.43186 D74 -2.70338 0.00016 0.00000 -0.00191 -0.00188 -2.70526 D75 3.11004 0.00023 0.00000 0.01665 0.01667 3.12671 D76 -0.01388 0.00009 0.00000 0.00342 0.00347 -0.01041 D77 1.21340 0.00023 0.00000 -0.01217 -0.01214 1.20126 D78 -1.94152 0.00035 0.00000 -0.01348 -0.01338 -1.95490 D79 -3.11091 -0.00022 0.00000 -0.01137 -0.01145 -3.12236 D80 0.01735 -0.00010 0.00000 -0.01268 -0.01268 0.00468 D81 -0.43451 -0.00029 0.00000 -0.02781 -0.02771 -0.46221 D82 2.69376 -0.00017 0.00000 -0.02912 -0.02894 2.66482 D83 0.02476 -0.00016 0.00000 -0.01136 -0.01143 0.01333 D84 -3.10283 -0.00029 0.00000 -0.02189 -0.02190 -3.12473 D85 -0.02606 0.00017 0.00000 0.01485 0.01487 -0.01120 D86 3.10498 0.00025 0.00000 0.01379 0.01387 3.11884 Item Value Threshold Converged? Maximum Force 0.011102 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.094481 0.001800 NO RMS Displacement 0.021098 0.001200 NO Predicted change in Energy=-6.549349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353368 0.963254 -0.146801 2 6 0 1.003523 0.744687 -0.363322 3 6 0 0.062441 3.277933 -0.587661 4 6 0 -0.834488 2.270165 -0.264092 5 1 0 -0.996308 0.170022 0.264234 6 1 0 -1.860699 2.512751 0.052614 7 6 0 1.730810 1.565863 -1.374261 8 1 0 2.830245 1.570323 -1.148430 9 1 0 1.610615 1.056477 -2.371376 10 6 0 1.215244 2.995879 -1.481659 11 1 0 2.048802 3.719579 -1.276333 12 1 0 0.882678 3.189660 -2.539994 13 1 0 -0.252144 4.331147 -0.503952 14 1 0 1.447005 -0.237171 -0.128717 15 6 0 1.244895 3.164640 1.242113 16 1 0 1.820814 4.024320 0.892314 17 6 0 1.713569 1.841951 1.351227 18 1 0 2.730278 1.497311 1.142491 19 6 0 0.161932 3.326538 2.249087 20 6 0 0.915365 1.184070 2.424441 21 8 0 0.910634 0.074744 2.933524 22 8 0 -0.564620 4.246241 2.590858 23 8 0 -0.016785 2.112998 2.934390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391333 0.000000 3 C 2.392696 2.711696 0.000000 4 C 1.397587 2.390651 1.387363 0.000000 5 H 1.100699 2.173337 3.392018 2.171615 0.000000 6 H 2.170888 3.391581 2.166546 1.101027 2.506060 7 C 2.492708 1.491735 2.516621 2.882581 3.474221 8 H 3.392224 2.152901 3.300171 3.834332 4.312652 9 H 2.968948 2.120862 3.242429 3.448508 3.811599 10 C 2.893778 2.522572 1.485847 2.492094 3.990560 11 H 3.826694 3.282709 2.148244 3.382129 4.923961 12 H 3.494576 3.275728 2.119477 2.995640 4.529072 13 H 3.388290 3.802522 1.102375 2.155065 4.296377 14 H 2.163952 1.102615 3.805733 3.392678 2.507986 15 C 3.054443 2.914078 2.181538 2.718928 3.866132 16 H 3.895761 3.605632 2.416464 3.385996 4.815213 17 C 2.699708 2.155883 2.923620 3.047165 3.364571 18 H 3.384725 2.411555 3.644365 3.909391 4.052219 19 C 3.404544 3.768144 2.838908 2.902558 3.904453 20 C 2.875713 2.823553 3.766231 3.386709 3.057659 21 O 3.446092 3.365508 4.835141 4.253242 3.281862 22 O 4.279885 4.842224 3.381392 3.482592 4.713290 23 O 3.305895 3.713248 3.710552 3.305091 3.444468 6 7 8 9 10 6 H 0.000000 7 C 3.978883 0.000000 8 H 4.933116 1.122397 0.000000 9 H 4.477330 1.126126 1.801980 0.000000 10 C 3.471143 1.523906 2.179789 2.170067 0.000000 11 H 4.301945 2.179266 2.290482 2.912600 1.122818 12 H 3.834832 2.171400 2.889934 2.260264 1.126154 13 H 2.490738 3.512313 4.187914 4.204831 2.211805 14 H 4.305329 2.209719 2.494034 2.594189 3.512375 15 C 3.388890 3.104451 3.281749 4.199453 2.729157 16 H 4.067367 3.345067 3.347490 4.416328 2.657095 17 C 3.861575 2.739490 2.751187 3.805961 3.099213 18 H 4.826595 2.708815 2.294264 3.714195 3.380414 19 C 3.094798 4.323193 4.663400 5.347946 3.890664 20 C 3.885548 3.903953 4.072022 4.847630 4.316271 21 O 4.682286 4.631752 4.752264 5.440196 5.302797 22 O 3.335789 5.308069 5.715586 6.287290 4.617003 23 O 3.444481 4.681658 5.006945 5.649409 4.668925 11 12 13 14 15 11 H 0.000000 12 H 1.799305 0.000000 13 H 2.502987 2.595435 0.000000 14 H 4.163538 4.227989 4.888501 0.000000 15 C 2.701258 3.799494 2.578877 3.673192 0.000000 16 H 2.201789 3.654790 2.518106 4.398016 1.092288 17 C 3.246835 4.200987 3.674481 2.565938 1.407503 18 H 3.354638 4.454028 4.431280 2.504234 2.235234 19 C 4.017878 4.844946 2.959716 4.472737 1.487621 20 C 4.627009 5.354350 4.454510 2.970047 2.330053 21 O 5.683585 6.297847 5.593322 3.124468 3.538369 22 O 4.697076 5.434765 3.111703 5.616378 2.502662 23 O 4.957614 5.651293 4.098509 4.128995 2.358302 16 17 18 19 20 16 H 0.000000 17 C 2.232675 0.000000 18 H 2.697312 1.093638 0.000000 19 C 2.253802 2.327601 3.341710 0.000000 20 C 3.351757 1.490546 2.243976 2.277845 0.000000 21 O 4.538074 2.504274 2.922772 3.406342 1.220570 22 O 2.936767 3.536586 4.528878 1.220877 3.405135 23 O 3.346640 2.360932 3.337114 1.405083 1.411332 21 22 23 21 O 0.000000 22 O 4.437925 0.000000 23 O 2.239327 2.229095 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 -0.844809 -0.719477 1.422104 2 6 0 -1.304255 -1.357423 0.274175 3 6 0 -1.303583 1.353894 0.319537 4 6 0 -0.846772 0.677971 1.441690 5 1 0 -0.342672 -1.284966 2.221866 6 1 0 -0.347189 1.220815 2.259001 7 6 0 -2.410996 -0.745460 -0.516962 8 1 0 -2.384667 -1.123919 -1.573301 9 1 0 -3.381292 -1.104370 -0.072139 10 6 0 -2.394481 0.778336 -0.508965 11 1 0 -2.325707 1.165770 -1.560576 12 1 0 -3.372262 1.155739 -0.096977 13 1 0 -1.142861 2.441509 0.238955 14 1 0 -1.173289 -2.446259 0.159957 15 6 0 0.283360 0.708422 -1.031050 16 1 0 -0.145184 1.353677 -1.801173 17 6 0 0.279163 -0.699074 -1.032422 18 1 0 -0.114671 -1.343369 -1.823512 19 6 0 1.470408 1.138804 -0.244474 20 6 0 1.463265 -1.139027 -0.241176 21 8 0 1.941428 -2.221120 0.059201 22 8 0 1.955591 2.216783 0.060651 23 8 0 2.150730 0.002284 0.224293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584963 0.8583778 0.6512905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6749953302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513192032334E-01 A.U. after 14 cycles Convg = 0.9392D-08 -V/T = 0.9989 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 -0.000656108 -0.000678694 0.000718350 2 6 0.001034579 -0.001737758 -0.002897706 3 6 -0.000730589 0.004110003 0.000027678 4 6 -0.003936611 -0.001902092 0.001598850 5 1 0.000154425 -0.000081323 -0.000073901 6 1 -0.000116216 -0.000141268 0.000073143 7 6 0.000304192 0.000499992 0.000868063 8 1 -0.000212256 0.000122796 0.000173650 9 1 0.000086086 -0.000064703 0.000126471 10 6 0.003067989 -0.000716085 -0.001448683 11 1 0.000111550 -0.000043137 -0.000187911 12 1 -0.000161452 -0.000174675 -0.000021506 13 1 0.000859279 0.000645746 -0.000149214 14 1 0.000309659 0.000410664 0.000868923 15 6 0.001049395 -0.001415412 0.000222445 16 1 -0.000529583 0.000352795 -0.000034310 17 6 0.001269166 0.000170209 0.001818894 18 1 -0.000608259 -0.000021574 -0.001829846 19 6 -0.001246700 0.002747661 -0.001393065 20 6 -0.000803426 0.000635033 0.000656756 21 8 -0.000498335 0.001076483 -0.000159247 22 8 0.000059991 0.000954400 -0.000126158 23 8 0.001193224 -0.004749062 0.001168324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749062 RMS 0.001324602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004544002 RMS 0.000652808 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07830 -0.00285 0.00365 0.00728 0.00815 Eigenvalues --- 0.00960 0.01057 0.01658 0.01786 0.02013 Eigenvalues --- 0.02206 0.02597 0.02742 0.02937 0.03064 Eigenvalues --- 0.03375 0.03446 0.03590 0.03646 0.03772 Eigenvalues --- 0.03893 0.03944 0.04273 0.04530 0.05337 Eigenvalues --- 0.06267 0.06410 0.06605 0.07414 0.07574 Eigenvalues --- 0.08319 0.09703 0.10025 0.10254 0.10881 Eigenvalues --- 0.11899 0.12959 0.15167 0.15744 0.20678 Eigenvalues --- 0.22753 0.27888 0.29250 0.31187 0.32179 Eigenvalues --- 0.33899 0.36274 0.39106 0.39404 0.39863 Eigenvalues --- 0.40004 0.40061 0.40593 0.40672 0.40901 Eigenvalues --- 0.43674 0.44538 0.45261 0.48726 0.50730 Eigenvalues --- 0.68275 0.94964 0.95699 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 R18 1 -0.61802 -0.56766 0.16848 0.11845 0.11725 D35 D30 D1 D67 D13 1 -0.11606 0.11309 -0.11070 -0.10819 0.10673 RFO step: Lambda0=1.846761920D-06 Lambda=-3.00186376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06846788 RMS(Int)= 0.00260494 Iteration 2 RMS(Cart)= 0.00326955 RMS(Int)= 0.00066739 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00066738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62924 0.00175 0.00000 0.01613 0.01607 2.64530 R2 2.64106 0.00140 0.00000 0.00056 0.00087 2.64193 R3 2.08002 -0.00006 0.00000 -0.00033 -0.00033 2.07969 R4 2.81897 -0.00004 0.00000 -0.00478 -0.00476 2.81421 R5 2.08364 -0.00006 0.00000 -0.00093 -0.00093 2.08271 R6 4.07403 0.00027 0.00000 -0.00612 -0.00618 4.06785 R7 2.62174 0.00454 0.00000 0.02657 0.02693 2.64867 R8 2.80784 0.00309 0.00000 0.02443 0.02431 2.83215 R9 2.08319 0.00036 0.00000 0.00002 0.00002 2.08321 R10 4.12251 0.00022 0.00000 -0.04769 -0.04773 4.07478 R11 2.08064 0.00010 0.00000 -0.00111 -0.00111 2.07953 R12 2.12102 -0.00017 0.00000 0.00144 0.00144 2.12246 R13 2.12807 -0.00009 0.00000 -0.00101 -0.00101 2.12706 R14 2.87976 -0.00008 0.00000 -0.00494 -0.00507 2.87470 R15 2.12182 0.00002 0.00000 -0.00174 -0.00174 2.12008 R16 2.12812 0.00004 0.00000 0.00033 0.00033 2.12845 R17 2.06413 0.00001 0.00000 0.00010 0.00010 2.06422 R18 2.65980 0.00026 0.00000 0.00297 0.00244 2.66224 R19 2.81120 0.00055 0.00000 0.00054 0.00042 2.81161 R20 2.06668 -0.00021 0.00000 -0.00187 -0.00187 2.06481 R21 2.81672 0.00041 0.00000 0.00087 0.00081 2.81753 R22 2.30712 0.00065 0.00000 -0.00126 -0.00126 2.30586 R23 2.65522 0.00336 0.00000 0.03381 0.03404 2.68926 R24 2.30654 -0.00104 0.00000 -0.00068 -0.00068 2.30586 R25 2.66703 -0.00165 0.00000 -0.01963 -0.01936 2.64768 A1 2.05960 0.00038 0.00000 0.01058 0.00945 2.06904 A2 2.11130 -0.00034 0.00000 -0.01044 -0.00990 2.10139 A3 2.09921 -0.00004 0.00000 0.00082 0.00138 2.10059 A4 2.08801 0.00056 0.00000 0.02418 0.02259 2.11061 A5 2.09327 -0.00025 0.00000 -0.00327 -0.00329 2.08998 A6 1.68855 0.00004 0.00000 -0.01386 -0.01347 1.67508 A7 2.02450 -0.00005 0.00000 -0.00106 -0.00077 2.02373 A8 1.66917 -0.00054 0.00000 -0.03263 -0.03295 1.63622 A9 1.72292 -0.00011 0.00000 -0.00109 -0.00076 1.72216 A10 2.09905 -0.00017 0.00000 -0.01395 -0.01476 2.08430 A11 2.08495 0.00042 0.00000 0.03241 0.03244 2.11739 A12 1.68814 0.00005 0.00000 0.00587 0.00603 1.69417 A13 2.03583 -0.00010 0.00000 -0.02148 -0.02065 2.01519 A14 1.64513 -0.00066 0.00000 0.00442 0.00357 1.64870 A15 1.71187 0.00019 0.00000 -0.00355 -0.00320 1.70866 A16 2.06721 -0.00109 0.00000 -0.01061 -0.01131 2.05590 A17 2.09757 0.00039 0.00000 0.00552 0.00587 2.10344 A18 2.10553 0.00069 0.00000 0.00494 0.00530 2.11082 A19 1.92133 -0.00016 0.00000 -0.00843 -0.00732 1.91402 A20 1.87446 -0.00040 0.00000 0.00822 0.00926 1.88372 A21 1.98164 0.00080 0.00000 0.00114 -0.00243 1.97921 A22 1.85928 0.00016 0.00000 -0.00476 -0.00528 1.85401 A23 1.91968 -0.00039 0.00000 -0.00011 0.00073 1.92041 A24 1.90282 -0.00004 0.00000 0.00390 0.00511 1.90792 A25 1.98037 -0.00017 0.00000 0.00827 0.00444 1.98480 A26 1.92155 0.00012 0.00000 0.00018 0.00140 1.92295 A27 1.87933 0.00009 0.00000 -0.01277 -0.01166 1.86766 A28 1.91854 -0.00010 0.00000 -0.00093 0.00011 1.91865 A29 1.90457 0.00007 0.00000 -0.00227 -0.00105 1.90353 A30 1.85478 0.00000 0.00000 0.00724 0.00667 1.86144 A31 1.54710 -0.00032 0.00000 0.00742 0.00790 1.55501 A32 1.86953 0.00026 0.00000 0.01455 0.01332 1.88285 A33 1.73911 -0.00020 0.00000 -0.03111 -0.03068 1.70843 A34 2.20046 -0.00004 0.00000 0.00021 -0.00011 2.20035 A35 2.11175 -0.00025 0.00000 -0.00441 -0.00433 2.10742 A36 1.86733 0.00040 0.00000 0.00682 0.00715 1.87447 A37 1.88281 0.00034 0.00000 -0.00673 -0.00845 1.87436 A38 1.56480 -0.00070 0.00000 -0.03569 -0.03532 1.52948 A39 1.74326 0.00011 0.00000 0.04860 0.04971 1.79297 A40 2.20298 -0.00017 0.00000 0.00255 0.00223 2.20521 A41 1.86740 -0.00011 0.00000 -0.00433 -0.00435 1.86305 A42 2.08999 0.00047 0.00000 0.00249 0.00288 2.09286 A43 2.35280 -0.00028 0.00000 0.00025 0.00049 2.35329 A44 1.90577 -0.00100 0.00000 -0.01124 -0.01173 1.89404 A45 2.02461 0.00128 0.00000 0.01101 0.01125 2.03585 A46 2.35114 0.00029 0.00000 0.00187 0.00205 2.35319 A47 1.90006 0.00075 0.00000 0.01010 0.00968 1.90974 A48 2.03190 -0.00104 0.00000 -0.01184 -0.01166 2.02025 A49 1.88413 -0.00004 0.00000 -0.00085 -0.00103 1.88310 D1 -0.59394 0.00025 0.00000 0.01669 0.01726 -0.57668 D2 2.97645 -0.00040 0.00000 -0.03525 -0.03511 2.94134 D3 1.15894 -0.00023 0.00000 -0.02444 -0.02503 1.13391 D4 2.72032 0.00027 0.00000 0.01030 0.01088 2.73121 D5 0.00752 -0.00039 0.00000 -0.04164 -0.04148 -0.03396 D6 -1.80998 -0.00022 0.00000 -0.03083 -0.03140 -1.84139 D7 -0.00115 -0.00005 0.00000 0.04673 0.04674 0.04560 D8 -2.97218 -0.00008 0.00000 0.04723 0.04725 -2.92493 D9 2.96902 -0.00010 0.00000 0.05191 0.05195 3.02098 D10 -0.00201 -0.00012 0.00000 0.05240 0.05246 0.05045 D11 2.74684 -0.00020 0.00000 -0.13359 -0.13424 2.61260 D12 -1.51882 -0.00031 0.00000 -0.13908 -0.13923 -1.65804 D13 0.58611 -0.00014 0.00000 -0.12779 -0.12787 0.45824 D14 -0.80720 0.00037 0.00000 -0.08448 -0.08465 -0.89185 D15 1.21033 0.00026 0.00000 -0.08997 -0.08964 1.12069 D16 -2.96793 0.00043 0.00000 -0.07868 -0.07828 -3.04621 D17 0.98288 -0.00004 0.00000 -0.10295 -0.10265 0.88024 D18 3.00041 -0.00016 0.00000 -0.10844 -0.10763 2.89278 D19 -1.17785 0.00002 0.00000 -0.09715 -0.09628 -1.27412 D20 -1.01787 -0.00042 0.00000 -0.06462 -0.06430 -1.08217 D21 3.02710 -0.00003 0.00000 -0.05122 -0.05128 2.97583 D22 0.92969 -0.00039 0.00000 -0.05128 -0.05096 0.87873 D23 1.09045 0.00005 0.00000 -0.04885 -0.04940 1.04105 D24 -1.14777 0.00044 0.00000 -0.03545 -0.03638 -1.18415 D25 3.03800 0.00008 0.00000 -0.03551 -0.03606 3.00195 D26 3.14003 -0.00014 0.00000 -0.05745 -0.05738 3.08265 D27 0.90181 0.00024 0.00000 -0.04406 -0.04435 0.85746 D28 -1.19560 -0.00011 0.00000 -0.04412 -0.04403 -1.23964 D29 0.58258 -0.00050 0.00000 -0.01308 -0.01352 0.56906 D30 -2.73038 -0.00050 0.00000 -0.01352 -0.01398 -2.74436 D31 -2.94626 -0.00008 0.00000 -0.02654 -0.02677 -2.97303 D32 0.02396 -0.00008 0.00000 -0.02698 -0.02723 -0.00327 D33 -1.14422 0.00028 0.00000 -0.01891 -0.01817 -1.16239 D34 1.82600 0.00028 0.00000 -0.01936 -0.01863 1.80737 D35 -0.53867 0.00014 0.00000 -0.10134 -0.10124 -0.63991 D36 -2.69714 0.00030 0.00000 -0.10629 -0.10572 -2.80286 D37 1.57104 0.00019 0.00000 -0.10788 -0.10788 1.46316 D38 2.97965 -0.00038 0.00000 -0.09979 -0.10014 2.87951 D39 0.82119 -0.00022 0.00000 -0.10474 -0.10462 0.71656 D40 -1.19381 -0.00034 0.00000 -0.10633 -0.10678 -1.30060 D41 1.21249 -0.00023 0.00000 -0.09432 -0.09478 1.11771 D42 -0.94598 -0.00008 0.00000 -0.09927 -0.09926 -1.04524 D43 -2.96098 -0.00019 0.00000 -0.10085 -0.10142 -3.06240 D44 -3.06641 0.00001 0.00000 -0.05756 -0.05771 -3.12412 D45 0.99113 0.00012 0.00000 -0.06353 -0.06353 0.92760 D46 -0.95056 -0.00032 0.00000 -0.06302 -0.06292 -1.01348 D47 1.10182 0.00029 0.00000 -0.04508 -0.04429 1.05753 D48 -1.12383 0.00040 0.00000 -0.05105 -0.05011 -1.17394 D49 -3.06552 -0.00003 0.00000 -0.05054 -0.04950 -3.11502 D50 -0.95237 0.00049 0.00000 -0.02344 -0.02339 -0.97576 D51 3.10517 0.00061 0.00000 -0.02941 -0.02921 3.07596 D52 1.16347 0.00017 0.00000 -0.02890 -0.02860 1.13488 D53 -0.03083 0.00018 0.00000 0.15846 0.15838 0.12754 D54 2.12928 0.00014 0.00000 0.16399 0.16354 2.29282 D55 -2.12627 0.00012 0.00000 0.17089 0.17103 -1.95524 D56 -2.19246 0.00011 0.00000 0.16879 0.16916 -2.02331 D57 -0.03236 0.00007 0.00000 0.17432 0.17432 0.14197 D58 1.99528 0.00006 0.00000 0.18121 0.18182 2.17710 D59 2.05803 0.00016 0.00000 0.17234 0.17215 2.23018 D60 -2.06505 0.00012 0.00000 0.17787 0.17732 -1.88773 D61 -0.03741 0.00011 0.00000 0.18476 0.18481 0.14740 D62 0.01353 0.00007 0.00000 0.08076 0.08101 0.09454 D63 1.81480 -0.00068 0.00000 0.02872 0.02824 1.84304 D64 -1.84849 -0.00015 0.00000 0.03050 0.03023 -1.81826 D65 -1.75221 0.00030 0.00000 0.05918 0.05981 -1.69239 D66 0.04907 -0.00045 0.00000 0.00715 0.00704 0.05610 D67 2.66896 0.00008 0.00000 0.00892 0.00903 2.67799 D68 1.86538 0.00011 0.00000 0.05454 0.05487 1.92025 D69 -2.61654 -0.00064 0.00000 0.00250 0.00210 -2.61444 D70 0.00336 -0.00011 0.00000 0.00428 0.00409 0.00745 D71 -1.21305 0.00020 0.00000 0.03306 0.03221 -1.18083 D72 1.93302 0.00046 0.00000 0.02463 0.02348 1.95650 D73 0.43186 -0.00035 0.00000 0.02178 0.02199 0.45385 D74 -2.70526 -0.00009 0.00000 0.01335 0.01326 -2.69200 D75 3.12671 -0.00012 0.00000 0.02744 0.02777 -3.12871 D76 -0.01041 0.00014 0.00000 0.01901 0.01904 0.00862 D77 1.20126 -0.00038 0.00000 -0.04746 -0.04662 1.15464 D78 -1.95490 -0.00031 0.00000 -0.03670 -0.03587 -1.99077 D79 -3.12236 0.00000 0.00000 -0.03665 -0.03695 3.12388 D80 0.00468 0.00007 0.00000 -0.02589 -0.02620 -0.02152 D81 -0.46221 0.00027 0.00000 -0.03480 -0.03514 -0.49735 D82 2.66482 0.00034 0.00000 -0.02404 -0.02440 2.64043 D83 0.01333 -0.00009 0.00000 -0.03530 -0.03542 -0.02209 D84 -3.12473 0.00011 0.00000 -0.04193 -0.04233 3.11612 D85 -0.01120 0.00002 0.00000 0.03775 0.03810 0.02690 D86 3.11884 0.00008 0.00000 0.04638 0.04665 -3.11769 Item Value Threshold Converged? Maximum Force 0.004544 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.340131 0.001800 NO RMS Displacement 0.068292 0.001200 NO Predicted change in Energy=-1.473634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355119 0.945666 -0.175040 2 6 0 1.010578 0.739035 -0.402444 3 6 0 0.046173 3.279433 -0.547878 4 6 0 -0.849760 2.252498 -0.220417 5 1 0 -0.990249 0.122844 0.186531 6 1 0 -1.861195 2.480298 0.148470 7 6 0 1.770176 1.608914 -1.342700 8 1 0 2.839431 1.684726 -1.007388 9 1 0 1.790604 1.099554 -2.346240 10 6 0 1.172385 2.999313 -1.496200 11 1 0 1.974920 3.775179 -1.383848 12 1 0 0.760462 3.109622 -2.538682 13 1 0 -0.236950 4.340192 -0.448462 14 1 0 1.458008 -0.244969 -0.187460 15 6 0 1.274076 3.133639 1.218631 16 1 0 1.879290 3.962834 0.845326 17 6 0 1.691037 1.794020 1.346189 18 1 0 2.690082 1.404014 1.137159 19 6 0 0.206686 3.365488 2.228879 20 6 0 0.869871 1.190301 2.434402 21 8 0 0.796389 0.083926 2.943758 22 8 0 -0.492062 4.316406 2.539393 23 8 0 0.005604 2.160451 2.958713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399835 0.000000 3 C 2.397188 2.721185 0.000000 4 C 1.398048 2.405111 1.401614 0.000000 5 H 1.100527 2.174831 3.402584 2.172733 0.000000 6 H 2.174401 3.403320 2.182102 1.100442 2.513480 7 C 2.514002 1.489215 2.528747 2.921949 3.488108 8 H 3.382922 2.145924 3.249081 3.814684 4.304807 9 H 3.056455 2.125266 3.320996 3.580492 3.886134 10 C 2.880312 2.516215 1.498711 2.504880 3.972737 11 H 3.859591 3.333359 2.159786 3.413348 4.959624 12 H 3.393233 3.200899 2.121873 2.949886 4.405975 13 H 3.407569 3.811401 1.102385 2.187694 4.330900 14 H 2.169146 1.102123 3.813736 3.400620 2.503821 15 C 3.063302 2.903695 2.156282 2.712553 3.906058 16 H 3.890635 3.564334 2.401744 3.392458 4.838780 17 C 2.687117 2.152611 2.915393 3.019951 3.365551 18 H 3.347416 2.373459 3.653326 3.885024 4.011225 19 C 3.456875 3.803729 2.782723 2.890307 4.014795 20 C 2.893032 2.875958 3.733221 3.336683 3.106837 21 O 3.434453 3.416447 4.792244 4.174267 3.285710 22 O 4.329987 4.869283 3.300947 3.464710 4.834265 23 O 3.380271 3.785205 3.681025 3.293476 3.581698 6 7 8 9 10 6 H 0.000000 7 C 4.021164 0.000000 8 H 4.905591 1.123160 0.000000 9 H 4.633106 1.125591 1.798607 0.000000 10 C 3.489545 1.521225 2.178558 2.171139 0.000000 11 H 4.329030 2.176309 2.293272 2.849410 1.121898 12 H 3.806563 2.168414 2.949119 2.266848 1.126330 13 H 2.540414 3.505438 4.102196 4.267817 2.209510 14 H 4.307788 2.206561 2.510843 2.564896 3.509949 15 C 3.376688 3.021808 3.082993 4.136739 2.720054 16 H 4.083473 3.215635 3.089368 4.288628 2.628846 17 C 3.811018 2.696414 2.621083 3.758487 3.130639 18 H 4.780168 2.652906 2.167991 3.610515 3.432631 19 C 3.063951 4.276240 4.497747 5.345555 3.865601 20 C 3.787915 3.905417 3.996190 4.869345 4.337472 21 O 4.540813 4.652695 4.727381 5.477595 5.324855 22 O 3.310941 5.245845 5.532110 6.279181 4.559729 23 O 3.388909 4.681887 4.897637 5.696864 4.680953 11 12 13 14 15 11 H 0.000000 12 H 1.803196 0.000000 13 H 2.467095 2.622623 0.000000 14 H 4.226125 4.155490 4.895376 0.000000 15 C 2.770497 3.792332 2.553071 3.664140 0.000000 16 H 2.239102 3.664869 2.508936 4.353130 1.092340 17 C 3.385067 4.205829 3.663454 2.562003 1.408796 18 H 3.534028 4.488244 4.438789 2.447809 2.236808 19 C 4.043055 4.806430 2.883577 4.521051 1.487842 20 C 4.741494 5.331728 4.411097 3.046320 2.327669 21 O 5.808826 6.262050 5.539923 3.217210 3.536241 22 O 4.665914 5.367681 2.998822 5.660799 2.502517 23 O 5.034223 5.629573 4.052030 4.218285 2.363050 16 17 18 19 20 16 H 0.000000 17 C 2.233843 0.000000 18 H 2.700020 1.092652 0.000000 19 C 2.251365 2.334941 3.347608 0.000000 20 C 3.351273 1.490973 2.245368 2.283307 0.000000 21 O 4.541148 2.505403 2.931298 3.409904 1.220208 22 O 2.935675 3.542893 4.535893 1.220211 3.411513 23 O 3.350477 2.361185 3.331168 1.423098 1.401090 21 22 23 21 O 0.000000 22 O 4.442691 0.000000 23 O 2.222053 2.252031 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 -0.875177 -0.787434 1.407531 2 6 0 -1.351227 -1.371470 0.227778 3 6 0 -1.252295 1.343821 0.376976 4 6 0 -0.795609 0.606564 1.478071 5 1 0 -0.426699 -1.410702 2.195924 6 1 0 -0.243966 1.094131 2.295959 7 6 0 -2.389900 -0.693901 -0.596733 8 1 0 -2.251598 -0.966356 -1.677532 9 1 0 -3.393761 -1.103963 -0.294957 10 6 0 -2.395758 0.818940 -0.437351 11 1 0 -2.409822 1.309716 -1.446111 12 1 0 -3.343249 1.130040 0.086191 13 1 0 -1.075166 2.429217 0.300877 14 1 0 -1.246929 -2.457912 0.074677 15 6 0 0.258511 0.698373 -1.019597 16 1 0 -0.195924 1.337534 -1.779970 17 6 0 0.272916 -0.710350 -1.020748 18 1 0 -0.123632 -1.361415 -1.803532 19 6 0 1.450936 1.154873 -0.255788 20 6 0 1.475261 -1.128276 -0.244408 21 8 0 1.959926 -2.200060 0.080073 22 8 0 1.907854 2.242265 0.056810 23 8 0 2.172820 0.009404 0.182379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548487 0.8614452 0.6529165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7317951762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505583602617E-01 A.U. after 15 cycles Convg = 0.5244D-08 -V/T = 0.9989 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 0.003949724 0.002341279 -0.001324214 2 6 -0.005975206 0.002335916 0.004038490 3 6 0.002799881 -0.006906297 0.000067588 4 6 0.007748129 0.003249680 -0.003363368 5 1 0.000219104 0.000135198 0.000428054 6 1 0.000202977 0.000081967 -0.001101895 7 6 -0.001041776 -0.000207546 -0.000765991 8 1 0.000286011 0.000225797 -0.000676056 9 1 -0.000505554 0.000187838 -0.000223092 10 6 -0.005216239 0.000888516 0.001577416 11 1 -0.000281590 -0.000002914 0.000212396 12 1 0.000285350 0.000195650 0.000003862 13 1 -0.001826856 -0.001406623 0.000694340 14 1 -0.000462507 -0.000464342 -0.000136073 15 6 -0.002906719 0.001682335 -0.001539059 16 1 0.000584539 0.000364795 0.000682830 17 6 -0.000021062 -0.002269082 0.000881238 18 1 0.001010965 0.000416412 0.000546860 19 6 0.000297262 -0.007382361 0.003692790 20 6 0.001542638 -0.000920010 -0.001138643 21 8 0.001421240 -0.003355112 0.000619445 22 8 0.000946669 -0.002685960 0.001117391 23 8 -0.003056981 0.013494863 -0.004294309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013494863 RMS 0.002915623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009745102 RMS 0.001549597 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07831 0.00020 0.00293 0.00766 0.00826 Eigenvalues --- 0.00949 0.01094 0.01624 0.01789 0.02030 Eigenvalues --- 0.02210 0.02596 0.02752 0.02956 0.03066 Eigenvalues --- 0.03378 0.03458 0.03579 0.03639 0.03769 Eigenvalues --- 0.03898 0.03952 0.04268 0.04534 0.05302 Eigenvalues --- 0.06263 0.06360 0.06610 0.07439 0.07573 Eigenvalues --- 0.08337 0.09698 0.10054 0.10269 0.10933 Eigenvalues --- 0.11939 0.13006 0.15182 0.15885 0.20701 Eigenvalues --- 0.23163 0.27984 0.29342 0.31293 0.32262 Eigenvalues --- 0.33945 0.36490 0.39162 0.39393 0.39864 Eigenvalues --- 0.40009 0.40063 0.40597 0.40676 0.40905 Eigenvalues --- 0.43735 0.44621 0.45342 0.48809 0.50676 Eigenvalues --- 0.68375 0.95062 0.95703 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D35 R18 1 0.62121 0.56227 -0.16583 0.11938 -0.11898 D29 D30 D67 D1 D13 1 -0.11851 -0.11361 0.11085 0.11044 -0.10464 RFO step: Lambda0=4.236420673D-06 Lambda=-1.71306227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02525966 RMS(Int)= 0.00026977 Iteration 2 RMS(Cart)= 0.00036884 RMS(Int)= 0.00011497 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 -0.00658 0.00000 -0.01914 -0.01916 2.62615 R2 2.64193 -0.00327 0.00000 -0.00306 -0.00304 2.63889 R3 2.07969 -0.00009 0.00000 0.00031 0.00031 2.08000 R4 2.81421 0.00039 0.00000 0.00322 0.00329 2.81749 R5 2.08271 0.00020 0.00000 0.00082 0.00082 2.08353 R6 4.06785 -0.00036 0.00000 0.03087 0.03082 4.09867 R7 2.64867 -0.00887 0.00000 -0.01612 -0.01609 2.63258 R8 2.83215 -0.00553 0.00000 -0.01742 -0.01746 2.81470 R9 2.08321 -0.00082 0.00000 -0.00034 -0.00034 2.08286 R10 4.07478 -0.00027 0.00000 0.01455 0.01458 4.08936 R11 2.07953 -0.00054 0.00000 0.00008 0.00008 2.07961 R12 2.12246 0.00009 0.00000 -0.00023 -0.00023 2.12223 R13 2.12706 0.00010 0.00000 0.00003 0.00003 2.12708 R14 2.87470 -0.00055 0.00000 0.00219 0.00220 2.87690 R15 2.12008 -0.00018 0.00000 0.00002 0.00002 2.12010 R16 2.12845 -0.00009 0.00000 0.00044 0.00044 2.12889 R17 2.06422 0.00037 0.00000 0.00092 0.00092 2.06514 R18 2.66224 0.00036 0.00000 0.00167 0.00169 2.66393 R19 2.81161 -0.00045 0.00000 0.00332 0.00331 2.81492 R20 2.06481 0.00067 0.00000 0.00120 0.00120 2.06601 R21 2.81753 -0.00063 0.00000 -0.00305 -0.00300 2.81453 R22 2.30586 -0.00235 0.00000 0.00124 0.00124 2.30711 R23 2.68926 -0.00975 0.00000 -0.03868 -0.03875 2.65051 R24 2.30586 0.00322 0.00000 0.00085 0.00085 2.30671 R25 2.64768 0.00479 0.00000 0.02159 0.02155 2.66923 A1 2.06904 -0.00020 0.00000 -0.00372 -0.00385 2.06520 A2 2.10139 0.00002 0.00000 0.00391 0.00396 2.10535 A3 2.10059 0.00020 0.00000 0.00062 0.00066 2.10125 A4 2.11061 -0.00146 0.00000 -0.00624 -0.00626 2.10434 A5 2.08998 0.00058 0.00000 0.00361 0.00363 2.09361 A6 1.67508 -0.00008 0.00000 0.00505 0.00501 1.68009 A7 2.02373 0.00058 0.00000 0.00030 0.00029 2.02402 A8 1.63622 0.00140 0.00000 0.00639 0.00631 1.64253 A9 1.72216 -0.00054 0.00000 -0.00542 -0.00530 1.71686 A10 2.08430 -0.00026 0.00000 -0.00222 -0.00222 2.08207 A11 2.11739 -0.00071 0.00000 -0.02735 -0.02736 2.09003 A12 1.69417 -0.00064 0.00000 -0.00699 -0.00708 1.68709 A13 2.01519 0.00055 0.00000 0.02457 0.02449 2.03967 A14 1.64870 0.00223 0.00000 0.02295 0.02281 1.67151 A15 1.70866 -0.00036 0.00000 -0.00100 -0.00136 1.70730 A16 2.05590 0.00227 0.00000 0.00696 0.00688 2.06278 A17 2.10344 -0.00091 0.00000 -0.00345 -0.00345 2.09999 A18 2.11082 -0.00135 0.00000 -0.00218 -0.00215 2.10867 A19 1.91402 0.00055 0.00000 0.00271 0.00276 1.91678 A20 1.88372 0.00038 0.00000 -0.00132 -0.00133 1.88239 A21 1.97921 -0.00074 0.00000 0.00479 0.00476 1.98397 A22 1.85401 -0.00011 0.00000 0.00234 0.00232 1.85633 A23 1.92041 0.00001 0.00000 -0.00549 -0.00552 1.91489 A24 1.90792 -0.00004 0.00000 -0.00312 -0.00308 1.90485 A25 1.98480 -0.00044 0.00000 -0.00760 -0.00773 1.97707 A26 1.92295 0.00013 0.00000 0.00490 0.00491 1.92785 A27 1.86766 0.00004 0.00000 0.00393 0.00399 1.87166 A28 1.91865 0.00030 0.00000 0.00124 0.00133 1.91998 A29 1.90353 0.00010 0.00000 0.00070 0.00070 1.90423 A30 1.86144 -0.00011 0.00000 -0.00290 -0.00294 1.85851 A31 1.55501 0.00017 0.00000 -0.00709 -0.00686 1.54814 A32 1.88285 -0.00049 0.00000 0.00621 0.00602 1.88886 A33 1.70843 0.00104 0.00000 0.02174 0.02167 1.73010 A34 2.20035 0.00053 0.00000 0.00307 0.00292 2.20327 A35 2.10742 0.00016 0.00000 -0.00414 -0.00417 2.10325 A36 1.87447 -0.00098 0.00000 -0.00779 -0.00776 1.86671 A37 1.87436 -0.00097 0.00000 -0.01051 -0.01101 1.86335 A38 1.52948 0.00114 0.00000 0.02369 0.02385 1.55333 A39 1.79297 -0.00004 0.00000 -0.02353 -0.02322 1.76975 A40 2.20521 0.00009 0.00000 -0.00772 -0.00765 2.19755 A41 1.86305 -0.00019 0.00000 0.00333 0.00319 1.86624 A42 2.09286 -0.00001 0.00000 0.00808 0.00814 2.10100 A43 2.35329 0.00091 0.00000 -0.00215 -0.00213 2.35116 A44 1.89404 0.00246 0.00000 0.01153 0.01140 1.90544 A45 2.03585 -0.00337 0.00000 -0.00933 -0.00930 2.02655 A46 2.35319 -0.00106 0.00000 -0.00136 -0.00136 2.35183 A47 1.90974 -0.00191 0.00000 -0.00893 -0.00894 1.90080 A48 2.02025 0.00297 0.00000 0.01029 0.01030 2.03054 A49 1.88310 0.00062 0.00000 0.00252 0.00233 1.88543 D1 -0.57668 -0.00029 0.00000 0.00811 0.00807 -0.56861 D2 2.94134 0.00050 0.00000 0.01520 0.01512 2.95646 D3 1.13391 0.00105 0.00000 0.01760 0.01738 1.15130 D4 2.73121 -0.00045 0.00000 0.00264 0.00271 2.73392 D5 -0.03396 0.00034 0.00000 0.00974 0.00976 -0.02420 D6 -1.84139 0.00089 0.00000 0.01214 0.01202 -1.82937 D7 0.04560 -0.00022 0.00000 -0.02504 -0.02500 0.02059 D8 -2.92493 -0.00019 0.00000 -0.03350 -0.03335 -2.95828 D9 3.02098 -0.00007 0.00000 -0.01925 -0.01933 3.00165 D10 0.05045 -0.00004 0.00000 -0.02771 -0.02767 0.02278 D11 2.61260 0.00036 0.00000 0.01287 0.01282 2.62542 D12 -1.65804 0.00072 0.00000 0.01635 0.01630 -1.64175 D13 0.45824 0.00046 0.00000 0.01455 0.01452 0.47276 D14 -0.89185 -0.00038 0.00000 0.00679 0.00680 -0.88505 D15 1.12069 -0.00002 0.00000 0.01026 0.01028 1.13097 D16 -3.04621 -0.00028 0.00000 0.00847 0.00850 -3.03771 D17 0.88024 -0.00018 0.00000 0.00401 0.00411 0.88435 D18 2.89278 0.00018 0.00000 0.00748 0.00758 2.90036 D19 -1.27412 -0.00008 0.00000 0.00569 0.00581 -1.26832 D20 -1.08217 0.00110 0.00000 0.03278 0.03270 -1.04947 D21 2.97583 0.00077 0.00000 0.03437 0.03434 3.01017 D22 0.87873 0.00052 0.00000 0.02241 0.02260 0.90134 D23 1.04105 -0.00016 0.00000 0.02820 0.02813 1.06917 D24 -1.18415 -0.00049 0.00000 0.02979 0.02976 -1.15438 D25 3.00195 -0.00074 0.00000 0.01783 0.01803 3.01998 D26 3.08265 0.00064 0.00000 0.02899 0.02889 3.11154 D27 0.85746 0.00031 0.00000 0.03058 0.03053 0.88798 D28 -1.23964 0.00005 0.00000 0.01862 0.01879 -1.22084 D29 0.56906 0.00161 0.00000 0.02842 0.02845 0.59751 D30 -2.74436 0.00164 0.00000 0.03679 0.03671 -2.70765 D31 -2.97303 0.00051 0.00000 0.01957 0.01981 -2.95323 D32 -0.00327 0.00053 0.00000 0.02794 0.02807 0.02480 D33 -1.16239 -0.00055 0.00000 0.00621 0.00647 -1.15592 D34 1.80737 -0.00053 0.00000 0.01459 0.01473 1.82211 D35 -0.63991 -0.00046 0.00000 -0.00248 -0.00243 -0.64234 D36 -2.80286 -0.00063 0.00000 -0.00231 -0.00226 -2.80513 D37 1.46316 -0.00058 0.00000 -0.00357 -0.00356 1.45961 D38 2.87951 0.00085 0.00000 0.01706 0.01730 2.89682 D39 0.71656 0.00068 0.00000 0.01724 0.01747 0.73403 D40 -1.30060 0.00074 0.00000 0.01598 0.01618 -1.28442 D41 1.11771 0.00005 0.00000 0.00249 0.00234 1.12005 D42 -1.04524 -0.00012 0.00000 0.00266 0.00251 -1.04273 D43 -3.06240 -0.00007 0.00000 0.00140 0.00121 -3.06119 D44 -3.12412 0.00019 0.00000 0.03536 0.03536 -3.08875 D45 0.92760 -0.00034 0.00000 0.03344 0.03358 0.96118 D46 -1.01348 0.00044 0.00000 0.03150 0.03147 -0.98201 D47 1.05753 0.00014 0.00000 0.03442 0.03449 1.09201 D48 -1.17394 -0.00039 0.00000 0.03249 0.03270 -1.14124 D49 -3.11502 0.00039 0.00000 0.03056 0.03059 -3.08443 D50 -0.97576 -0.00080 0.00000 0.00503 0.00504 -0.97072 D51 3.07596 -0.00133 0.00000 0.00310 0.00325 3.07921 D52 1.13488 -0.00055 0.00000 0.00116 0.00115 1.13602 D53 0.12754 -0.00025 0.00000 -0.01468 -0.01464 0.11290 D54 2.29282 -0.00017 0.00000 -0.01286 -0.01283 2.27998 D55 -1.95524 -0.00008 0.00000 -0.01525 -0.01521 -1.97046 D56 -2.02331 -0.00044 0.00000 -0.01752 -0.01748 -2.04079 D57 0.14197 -0.00036 0.00000 -0.01569 -0.01568 0.12629 D58 2.17710 -0.00027 0.00000 -0.01809 -0.01806 2.15904 D59 2.23018 -0.00028 0.00000 -0.01540 -0.01538 2.21480 D60 -1.88773 -0.00021 0.00000 -0.01357 -0.01357 -1.90131 D61 0.14740 -0.00012 0.00000 -0.01597 -0.01595 0.13144 D62 0.09454 -0.00081 0.00000 -0.04413 -0.04392 0.05062 D63 1.84304 -0.00004 0.00000 -0.02476 -0.02476 1.81828 D64 -1.81826 -0.00026 0.00000 -0.01441 -0.01441 -1.83266 D65 -1.69239 -0.00089 0.00000 -0.04128 -0.04113 -1.73352 D66 0.05610 -0.00012 0.00000 -0.02191 -0.02197 0.03413 D67 2.67799 -0.00034 0.00000 -0.01155 -0.01162 2.66637 D68 1.92025 -0.00024 0.00000 -0.02033 -0.02027 1.89998 D69 -2.61444 0.00053 0.00000 -0.00096 -0.00112 -2.61555 D70 0.00745 0.00030 0.00000 0.00940 0.00924 0.01669 D71 -1.18083 -0.00068 0.00000 -0.02445 -0.02462 -1.20545 D72 1.95650 -0.00076 0.00000 -0.01031 -0.01063 1.94587 D73 0.45385 0.00017 0.00000 -0.02037 -0.02042 0.43343 D74 -2.69200 0.00009 0.00000 -0.00623 -0.00643 -2.69843 D75 -3.12871 -0.00029 0.00000 -0.03757 -0.03746 3.11702 D76 0.00862 -0.00037 0.00000 -0.02343 -0.02347 -0.01484 D77 1.15464 0.00108 0.00000 0.02974 0.02993 1.18456 D78 -1.99077 0.00112 0.00000 0.02864 0.02875 -1.96201 D79 3.12388 -0.00008 0.00000 0.00940 0.00929 3.13317 D80 -0.02152 -0.00004 0.00000 0.00831 0.00812 -0.01341 D81 -0.49735 -0.00025 0.00000 0.01345 0.01343 -0.48392 D82 2.64043 -0.00021 0.00000 0.01235 0.01226 2.65268 D83 -0.02209 0.00033 0.00000 0.02846 0.02847 0.00638 D84 3.11612 0.00027 0.00000 0.03969 0.03955 -3.12751 D85 0.02690 -0.00017 0.00000 -0.02296 -0.02283 0.00408 D86 -3.11769 -0.00015 0.00000 -0.02384 -0.02377 -3.14147 Item Value Threshold Converged? Maximum Force 0.009745 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.102121 0.001800 NO RMS Displacement 0.025260 0.001200 NO Predicted change in Energy=-8.951202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354679 0.961747 -0.166403 2 6 0 0.998941 0.741462 -0.391000 3 6 0 0.065535 3.283961 -0.565681 4 6 0 -0.834642 2.270867 -0.243119 5 1 0 -0.999092 0.153654 0.212061 6 1 0 -1.854573 2.509327 0.094430 7 6 0 1.757327 1.595238 -1.349572 8 1 0 2.832206 1.662831 -1.031323 9 1 0 1.754592 1.077906 -2.349245 10 6 0 1.180304 2.994845 -1.510260 11 1 0 1.993705 3.760037 -1.402847 12 1 0 0.771273 3.107446 -2.553884 13 1 0 -0.237142 4.338538 -0.460292 14 1 0 1.440803 -0.243772 -0.168045 15 6 0 1.260932 3.139581 1.232391 16 1 0 1.852419 3.987172 0.877423 17 6 0 1.705969 1.808098 1.360179 18 1 0 2.715885 1.446488 1.149034 19 6 0 0.187754 3.338077 2.246181 20 6 0 0.890673 1.179782 2.436645 21 8 0 0.845819 0.070579 2.944250 22 8 0 -0.512224 4.280002 2.582821 23 8 0 -0.011347 2.139518 2.946948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389697 0.000000 3 C 2.393466 2.714049 0.000000 4 C 1.396440 2.392274 1.393099 0.000000 5 H 1.100690 2.168257 3.396636 2.171825 0.000000 6 H 2.170880 3.391686 2.173159 1.100482 2.508960 7 C 2.502353 1.490953 2.515638 2.898106 3.480619 8 H 3.375773 2.149371 3.240271 3.799572 4.301449 9 H 3.037649 2.125777 3.301620 3.544439 3.872635 10 C 2.880210 2.522572 1.489473 2.487930 3.973477 11 H 3.856699 3.335443 2.155304 3.400315 4.956890 12 H 3.401743 3.213687 2.117115 2.935722 4.416960 13 H 3.391593 3.804164 1.102204 2.163200 4.306493 14 H 2.162645 1.102559 3.807148 3.392152 2.501103 15 C 3.051194 2.907750 2.163997 2.706146 3.881307 16 H 3.887680 3.587751 2.402084 3.379589 4.823866 17 C 2.700561 2.168923 2.928844 3.039642 3.372345 18 H 3.375458 2.411776 3.652521 3.901786 4.043562 19 C 3.429539 3.788820 2.815037 2.894969 3.960656 20 C 2.893839 2.863463 3.757976 3.368726 3.094014 21 O 3.451310 3.405498 4.822269 4.221912 3.297795 22 O 4.312061 4.862972 3.352457 3.482315 4.783753 23 O 3.346338 3.757278 3.695162 3.297211 3.521208 6 7 8 9 10 6 H 0.000000 7 C 3.995813 0.000000 8 H 4.893850 1.123038 0.000000 9 H 4.587655 1.125605 1.800085 0.000000 10 C 3.467166 1.522391 2.175412 2.169874 0.000000 11 H 4.314552 2.178317 2.288970 2.854237 1.121908 12 H 3.777087 2.170126 2.941521 2.264470 1.126560 13 H 2.503959 3.506341 4.111737 4.262261 2.217454 14 H 4.302087 2.208653 2.513242 2.569616 3.515400 15 C 3.376174 3.049251 3.126354 4.162009 2.747650 16 H 4.066804 3.269541 3.163203 4.345663 2.671607 17 C 3.843345 2.718583 2.647412 3.780921 3.150255 18 H 4.809459 2.680297 2.194150 3.646628 3.439079 19 C 3.080253 4.293074 4.532285 5.355492 3.900489 20 C 3.845782 3.906293 4.003709 4.864306 4.353894 21 O 4.621805 4.646755 4.720824 5.464582 5.339088 22 O 3.336057 5.274707 5.576454 6.302154 4.611897 23 O 3.416299 4.678091 4.913213 5.682888 4.692368 11 12 13 14 15 11 H 0.000000 12 H 1.801416 0.000000 13 H 2.489931 2.629756 0.000000 14 H 4.226218 4.167872 4.888606 0.000000 15 C 2.804710 3.817941 2.558691 3.666149 0.000000 16 H 2.295906 3.703601 2.505835 4.377592 1.092826 17 C 3.395168 4.228693 3.673271 2.572149 1.409693 18 H 3.519396 4.500211 4.435567 2.493494 2.233920 19 C 4.093277 4.840900 2.916583 4.497584 1.489592 20 C 4.755638 5.351217 4.431924 3.018867 2.329835 21 O 5.816098 6.281528 5.565895 3.184211 3.538581 22 O 4.736623 5.422914 3.056081 5.643236 2.503659 23 O 5.056385 5.639906 4.061521 4.182343 2.357653 16 17 18 19 20 16 H 0.000000 17 C 2.236708 0.000000 18 H 2.697113 1.093286 0.000000 19 C 2.250763 2.330411 3.342647 0.000000 20 C 3.352248 1.489385 2.249549 2.277852 0.000000 21 O 4.541445 2.503620 2.934803 3.405421 1.220658 22 O 2.930132 3.539145 4.528270 1.220868 3.406003 23 O 3.342212 2.361536 3.339248 1.402590 1.412496 21 22 23 21 O 0.000000 22 O 4.437810 0.000000 23 O 2.239476 2.228258 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 -0.864762 -0.752811 1.411818 2 6 0 -1.328689 -1.368691 0.255651 3 6 0 -1.287644 1.343811 0.337561 4 6 0 -0.830726 0.642657 1.451264 5 1 0 -0.394031 -1.344165 2.211962 6 1 0 -0.314135 1.162804 2.272021 7 6 0 -2.389560 -0.726615 -0.572136 8 1 0 -2.264619 -1.023031 -1.648121 9 1 0 -3.382740 -1.141134 -0.242360 10 6 0 -2.419327 0.791176 -0.457685 11 1 0 -2.442501 1.252812 -1.479953 12 1 0 -3.372133 1.103593 0.055826 13 1 0 -1.110493 2.429201 0.264071 14 1 0 -1.205927 -2.456470 0.124112 15 6 0 0.268374 0.698815 -1.020994 16 1 0 -0.169150 1.342394 -1.788228 17 6 0 0.290332 -0.710685 -1.028881 18 1 0 -0.102433 -1.353694 -1.821061 19 6 0 1.459113 1.147475 -0.246572 20 6 0 1.481552 -1.130256 -0.239437 21 8 0 1.967923 -2.204116 0.077222 22 8 0 1.931767 2.233460 0.049658 23 8 0 2.161083 0.022960 0.211645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594195 0.8562763 0.6498859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5395061686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512167975531E-01 A.U. after 14 cycles Convg = 0.9769D-08 -V/T = 0.9989 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 -0.002042119 -0.001292784 -0.000269744 2 6 0.003223929 -0.000647413 -0.000340577 3 6 -0.001515867 0.000053932 0.000362224 4 6 -0.000937509 0.001267927 -0.000184509 5 1 -0.000102658 0.000115316 0.000452816 6 1 -0.000055092 0.000096683 0.000173813 7 6 0.000669796 -0.000124403 -0.000107675 8 1 0.000186319 -0.000310768 -0.000384878 9 1 -0.000390057 -0.000092656 0.000029767 10 6 0.000305757 0.000183025 0.000243732 11 1 -0.000023990 -0.000025720 0.000488700 12 1 0.000154072 0.000139001 0.000017210 13 1 0.000545748 0.000229231 -0.000345163 14 1 0.000064450 0.000076708 0.000178010 15 6 0.000749410 -0.000852554 0.000797580 16 1 0.000106469 -0.000281864 -0.000303038 17 6 -0.000168422 0.002584418 0.000281917 18 1 -0.000655964 -0.000612614 -0.000588066 19 6 0.000306438 0.003077626 -0.002109132 20 6 -0.000732368 -0.000020096 0.000208568 21 8 -0.000202597 0.001615401 0.000055405 22 8 -0.000226051 0.001193573 -0.000237721 23 8 0.000740307 -0.006371969 0.001580761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006371969 RMS 0.001182234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004528551 RMS 0.000568797 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07898 -0.00133 0.00201 0.00604 0.00821 Eigenvalues --- 0.00933 0.01060 0.01586 0.01786 0.02060 Eigenvalues --- 0.02200 0.02598 0.02824 0.02984 0.03073 Eigenvalues --- 0.03407 0.03455 0.03587 0.03665 0.03823 Eigenvalues --- 0.03917 0.04016 0.04260 0.04532 0.05287 Eigenvalues --- 0.06274 0.06374 0.06622 0.07485 0.07634 Eigenvalues --- 0.08351 0.09724 0.10073 0.10280 0.11132 Eigenvalues --- 0.11947 0.13044 0.15207 0.15967 0.20769 Eigenvalues --- 0.24654 0.28073 0.29431 0.31436 0.32323 Eigenvalues --- 0.34016 0.36617 0.39283 0.39415 0.39864 Eigenvalues --- 0.40027 0.40073 0.40597 0.40689 0.40912 Eigenvalues --- 0.43784 0.44647 0.45484 0.48854 0.50798 Eigenvalues --- 0.68787 0.95314 0.95709 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.62267 0.56361 -0.16671 -0.11873 -0.11634 D35 D67 D1 D30 D13 1 0.11567 0.11281 0.11091 -0.10929 -0.10589 RFO step: Lambda0=5.570009392D-07 Lambda=-1.65598466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08826009 RMS(Int)= 0.00329647 Iteration 2 RMS(Cart)= 0.00453842 RMS(Int)= 0.00100769 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00100767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62615 0.00272 0.00000 0.01756 0.01766 2.64381 R2 2.63889 0.00149 0.00000 0.00139 0.00184 2.64072 R3 2.08000 0.00013 0.00000 0.00065 0.00065 2.08066 R4 2.81749 -0.00001 0.00000 -0.00090 -0.00088 2.81661 R5 2.08353 -0.00001 0.00000 0.00067 0.00067 2.08420 R6 4.09867 -0.00002 0.00000 0.02540 0.02500 4.12367 R7 2.63258 0.00027 0.00000 0.00001 0.00033 2.63291 R8 2.81470 0.00043 0.00000 0.00054 0.00070 2.81540 R9 2.08286 0.00004 0.00000 -0.00037 -0.00037 2.08249 R10 4.08936 0.00011 0.00000 -0.04039 -0.04040 4.04896 R11 2.07961 0.00013 0.00000 0.00058 0.00058 2.08019 R12 2.12223 0.00005 0.00000 -0.00015 -0.00015 2.12209 R13 2.12708 0.00002 0.00000 -0.00025 -0.00025 2.12684 R14 2.87690 0.00048 0.00000 0.00498 0.00520 2.88210 R15 2.12010 0.00001 0.00000 0.00047 0.00047 2.12057 R16 2.12889 -0.00006 0.00000 -0.00074 -0.00074 2.12815 R17 2.06514 -0.00006 0.00000 0.00093 0.00093 2.06607 R18 2.66393 -0.00089 0.00000 -0.00976 -0.01034 2.65359 R19 2.81492 -0.00017 0.00000 0.00118 0.00117 2.81609 R20 2.06601 -0.00029 0.00000 -0.00260 -0.00260 2.06341 R21 2.81453 0.00020 0.00000 -0.00592 -0.00586 2.80866 R22 2.30711 0.00098 0.00000 -0.00060 -0.00060 2.30651 R23 2.65051 0.00453 0.00000 0.04380 0.04370 2.69421 R24 2.30671 -0.00144 0.00000 -0.00087 -0.00087 2.30584 R25 2.66923 -0.00225 0.00000 -0.02437 -0.02439 2.64484 A1 2.06520 -0.00031 0.00000 0.00178 0.00093 2.06613 A2 2.10535 0.00033 0.00000 0.00189 0.00224 2.10759 A3 2.10125 -0.00005 0.00000 -0.00640 -0.00620 2.09505 A4 2.10434 0.00008 0.00000 0.00154 0.00167 2.10601 A5 2.09361 0.00000 0.00000 -0.01223 -0.01275 2.08087 A6 1.68009 -0.00013 0.00000 0.02930 0.02804 1.70813 A7 2.02402 -0.00003 0.00000 0.00156 0.00183 2.02584 A8 1.64253 -0.00019 0.00000 -0.03023 -0.03101 1.61152 A9 1.71686 0.00020 0.00000 0.02490 0.02661 1.74346 A10 2.08207 0.00027 0.00000 -0.00162 -0.00160 2.08047 A11 2.09003 0.00008 0.00000 0.00500 0.00493 2.09496 A12 1.68709 0.00036 0.00000 0.00650 0.00572 1.69281 A13 2.03967 -0.00028 0.00000 -0.01175 -0.01176 2.02791 A14 1.67151 -0.00069 0.00000 0.01441 0.01322 1.68474 A15 1.70730 0.00016 0.00000 0.00003 0.00160 1.70890 A16 2.06278 -0.00031 0.00000 -0.00705 -0.00772 2.05506 A17 2.09999 0.00022 0.00000 0.00709 0.00726 2.10725 A18 2.10867 0.00007 0.00000 0.00179 0.00211 2.11078 A19 1.91678 0.00000 0.00000 0.00014 0.00052 1.91729 A20 1.88239 0.00006 0.00000 0.00858 0.00873 1.89112 A21 1.98397 -0.00029 0.00000 -0.01512 -0.01589 1.96808 A22 1.85633 -0.00008 0.00000 -0.00572 -0.00586 1.85047 A23 1.91489 0.00013 0.00000 0.01048 0.01016 1.92505 A24 1.90485 0.00019 0.00000 0.00210 0.00292 1.90777 A25 1.97707 0.00062 0.00000 0.01527 0.01449 1.99156 A26 1.92785 -0.00022 0.00000 -0.01117 -0.01099 1.91686 A27 1.87166 -0.00028 0.00000 -0.00424 -0.00393 1.86773 A28 1.91998 -0.00028 0.00000 0.00140 0.00124 1.92122 A29 1.90423 -0.00002 0.00000 -0.00916 -0.00845 1.89577 A30 1.85851 0.00016 0.00000 0.00730 0.00715 1.86566 A31 1.54814 0.00004 0.00000 -0.01089 -0.00910 1.53905 A32 1.88886 0.00024 0.00000 0.00096 -0.00360 1.88527 A33 1.73010 -0.00050 0.00000 0.04614 0.04822 1.77832 A34 2.20327 -0.00038 0.00000 -0.00800 -0.00776 2.19550 A35 2.10325 0.00014 0.00000 -0.00422 -0.00492 2.09833 A36 1.86671 0.00032 0.00000 -0.00343 -0.00329 1.86342 A37 1.86335 0.00034 0.00000 0.00769 0.00312 1.86646 A38 1.55333 -0.00050 0.00000 0.00238 0.00400 1.55733 A39 1.76975 -0.00016 0.00000 -0.08682 -0.08482 1.68493 A40 2.19755 0.00008 0.00000 0.02096 0.02074 2.21830 A41 1.86624 0.00035 0.00000 0.01060 0.01002 1.87626 A42 2.10100 -0.00027 0.00000 0.00417 0.00239 2.10339 A43 2.35116 -0.00042 0.00000 -0.00369 -0.00337 2.34779 A44 1.90544 -0.00088 0.00000 -0.00781 -0.00881 1.89663 A45 2.02655 0.00130 0.00000 0.01129 0.01166 2.03821 A46 2.35183 0.00039 0.00000 0.00348 0.00376 2.35559 A47 1.90080 0.00079 0.00000 0.00572 0.00486 1.90566 A48 2.03054 -0.00118 0.00000 -0.00931 -0.00897 2.02157 A49 1.88543 -0.00058 0.00000 -0.00497 -0.00608 1.87935 D1 -0.56861 0.00000 0.00000 0.00847 0.00816 -0.56044 D2 2.95646 -0.00013 0.00000 0.03561 0.03447 2.99093 D3 1.15130 -0.00029 0.00000 -0.00887 -0.01085 1.14044 D4 2.73392 0.00026 0.00000 0.02822 0.02883 2.76274 D5 -0.02420 0.00013 0.00000 0.05536 0.05513 0.03093 D6 -1.82937 -0.00003 0.00000 0.01089 0.00981 -1.81956 D7 0.02059 -0.00006 0.00000 -0.05262 -0.05260 -0.03201 D8 -2.95828 0.00009 0.00000 -0.06532 -0.06451 -3.02279 D9 3.00165 -0.00028 0.00000 -0.07154 -0.07231 2.92934 D10 0.02278 -0.00013 0.00000 -0.08423 -0.08422 -0.06144 D11 2.62542 0.00006 0.00000 0.05092 0.05030 2.67572 D12 -1.64175 0.00000 0.00000 0.04895 0.04846 -1.59329 D13 0.47276 0.00010 0.00000 0.04798 0.04805 0.52081 D14 -0.88505 0.00020 0.00000 0.02190 0.02171 -0.86334 D15 1.13097 0.00013 0.00000 0.01993 0.01986 1.15083 D16 -3.03771 0.00023 0.00000 0.01896 0.01946 -3.01825 D17 0.88435 0.00032 0.00000 0.03474 0.03609 0.92043 D18 2.90036 0.00026 0.00000 0.03277 0.03424 2.93460 D19 -1.26832 0.00036 0.00000 0.03180 0.03384 -1.23448 D20 -1.04947 -0.00009 0.00000 0.14073 0.14102 -0.90845 D21 3.01017 -0.00006 0.00000 0.11593 0.11671 3.12688 D22 0.90134 0.00034 0.00000 0.11981 0.12003 1.02136 D23 1.06917 -0.00006 0.00000 0.14151 0.14112 1.21030 D24 -1.15438 -0.00003 0.00000 0.11672 0.11681 -1.03757 D25 3.01998 0.00037 0.00000 0.12059 0.12013 3.14010 D26 3.11154 -0.00010 0.00000 0.14088 0.14037 -3.03128 D27 0.88798 -0.00007 0.00000 0.11608 0.11606 1.00404 D28 -1.22084 0.00033 0.00000 0.11996 0.11937 -1.10147 D29 0.59751 -0.00019 0.00000 0.03142 0.03176 0.62927 D30 -2.70765 -0.00032 0.00000 0.04469 0.04420 -2.66345 D31 -2.95323 -0.00009 0.00000 0.00583 0.00659 -2.94664 D32 0.02480 -0.00022 0.00000 0.01909 0.01902 0.04382 D33 -1.15592 0.00034 0.00000 0.01111 0.01328 -1.14264 D34 1.82211 0.00021 0.00000 0.02437 0.02572 1.84782 D35 -0.64234 -0.00008 0.00000 0.02380 0.02373 -0.61862 D36 -2.80513 0.00001 0.00000 0.01927 0.01993 -2.78520 D37 1.45961 0.00009 0.00000 0.01882 0.01933 1.47893 D38 2.89682 -0.00025 0.00000 0.04489 0.04421 2.94102 D39 0.73403 -0.00017 0.00000 0.04036 0.04041 0.77444 D40 -1.28442 -0.00009 0.00000 0.03991 0.03981 -1.24461 D41 1.12005 0.00000 0.00000 0.03955 0.03788 1.15793 D42 -1.04273 0.00008 0.00000 0.03502 0.03408 -1.00865 D43 -3.06119 0.00016 0.00000 0.03457 0.03348 -3.02770 D44 -3.08875 -0.00005 0.00000 0.12068 0.12062 -2.96813 D45 0.96118 0.00028 0.00000 0.13344 0.13331 1.09449 D46 -0.98201 0.00006 0.00000 0.11770 0.11755 -0.86445 D47 1.09201 -0.00026 0.00000 0.11833 0.11847 1.21048 D48 -1.14124 0.00007 0.00000 0.13108 0.13116 -1.01008 D49 -3.08443 -0.00015 0.00000 0.11534 0.11540 -2.96903 D50 -0.97072 0.00015 0.00000 0.12736 0.12743 -0.84329 D51 3.07921 0.00048 0.00000 0.14012 0.14012 -3.06385 D52 1.13602 0.00026 0.00000 0.12438 0.12436 1.26039 D53 0.11290 -0.00023 0.00000 -0.06104 -0.06095 0.05196 D54 2.27998 -0.00028 0.00000 -0.06344 -0.06378 2.21620 D55 -1.97046 -0.00026 0.00000 -0.05914 -0.05936 -2.02981 D56 -2.04079 -0.00012 0.00000 -0.05835 -0.05786 -2.09865 D57 0.12629 -0.00017 0.00000 -0.06075 -0.06070 0.06560 D58 2.15904 -0.00015 0.00000 -0.05645 -0.05627 2.10277 D59 2.21480 -0.00020 0.00000 -0.05858 -0.05824 2.15655 D60 -1.90131 -0.00026 0.00000 -0.06098 -0.06108 -1.96239 D61 0.13144 -0.00023 0.00000 -0.05668 -0.05665 0.07479 D62 0.05062 0.00034 0.00000 -0.15233 -0.15217 -0.10154 D63 1.81828 -0.00001 0.00000 -0.13359 -0.13468 1.68360 D64 -1.83266 0.00023 0.00000 -0.06230 -0.06239 -1.89505 D65 -1.73352 0.00027 0.00000 -0.13462 -0.13341 -1.86694 D66 0.03413 -0.00008 0.00000 -0.11588 -0.11593 -0.08180 D67 2.66637 0.00016 0.00000 -0.04459 -0.04364 2.62274 D68 1.89998 0.00002 0.00000 -0.10125 -0.10048 1.79950 D69 -2.61555 -0.00033 0.00000 -0.08252 -0.08299 -2.69855 D70 0.01669 -0.00009 0.00000 -0.01122 -0.01070 0.00599 D71 -1.20545 0.00015 0.00000 -0.04849 -0.05106 -1.25652 D72 1.94587 0.00020 0.00000 -0.01945 -0.02249 1.92339 D73 0.43343 -0.00007 0.00000 -0.03440 -0.03392 0.39951 D74 -2.69843 -0.00002 0.00000 -0.00537 -0.00534 -2.70377 D75 3.11702 -0.00002 0.00000 -0.06676 -0.06565 3.05137 D76 -0.01484 0.00003 0.00000 -0.03773 -0.03707 -0.05191 D77 1.18456 -0.00024 0.00000 0.10668 0.10943 1.29400 D78 -1.96201 -0.00030 0.00000 0.07976 0.08323 -1.87879 D79 3.13317 0.00018 0.00000 0.08333 0.08244 -3.06757 D80 -0.01341 0.00012 0.00000 0.05641 0.05624 0.04283 D81 -0.48392 0.00052 0.00000 0.15562 0.15527 -0.32865 D82 2.65268 0.00046 0.00000 0.12870 0.12907 2.78175 D83 0.00638 0.00005 0.00000 0.07329 0.07223 0.07861 D84 -3.12751 0.00010 0.00000 0.09634 0.09513 -3.03239 D85 0.00408 -0.00011 0.00000 -0.08028 -0.07909 -0.07501 D86 -3.14147 -0.00015 0.00000 -0.10158 -0.09966 3.04206 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.474297 0.001800 NO RMS Displacement 0.088538 0.001200 NO Predicted change in Energy=-1.069645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403380 1.014171 -0.140481 2 6 0 0.954119 0.746669 -0.347753 3 6 0 0.095151 3.307011 -0.589014 4 6 0 -0.850556 2.330258 -0.284373 5 1 0 -1.068146 0.250380 0.291941 6 1 0 -1.883993 2.605046 -0.023158 7 6 0 1.742688 1.537468 -1.334841 8 1 0 2.826123 1.544384 -1.039613 9 1 0 1.694937 1.012075 -2.329010 10 6 0 1.228439 2.964512 -1.493441 11 1 0 2.067413 3.694968 -1.345803 12 1 0 0.859705 3.098605 -2.549048 13 1 0 -0.175179 4.373742 -0.530505 14 1 0 1.350027 -0.252471 -0.099980 15 6 0 1.199078 3.181562 1.243038 16 1 0 1.737796 4.083246 0.939578 17 6 0 1.744236 1.890694 1.334126 18 1 0 2.752493 1.580167 1.052607 19 6 0 0.114172 3.262866 2.261417 20 6 0 1.000201 1.165232 2.396740 21 8 0 1.096806 0.067729 2.921183 22 8 0 -0.618445 4.153055 2.662144 23 8 0 -0.013246 1.992012 2.894942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399042 0.000000 3 C 2.388897 2.711344 0.000000 4 C 1.397411 2.401796 1.393275 0.000000 5 H 1.101036 2.178317 3.387084 2.169188 0.000000 6 H 2.176434 3.407903 2.174847 1.100787 2.511841 7 C 2.511164 1.490486 2.530201 2.908078 3.493395 8 H 3.394003 2.149284 3.281479 3.834835 4.314258 9 H 3.031929 2.131814 3.294485 3.521034 3.883837 10 C 2.880480 2.511311 1.489844 2.487236 3.978493 11 H 3.839829 3.305752 2.147803 3.391698 4.937522 12 H 3.426579 3.222766 2.114169 2.940086 4.460966 13 H 3.389825 3.803206 1.102006 2.166228 4.298363 14 H 2.163436 1.102912 3.805756 3.398096 2.500805 15 C 3.029782 2.918788 2.142616 2.694198 3.825796 16 H 3.894918 3.661164 2.374324 3.357170 4.794123 17 C 2.748638 2.182154 2.902395 3.089612 3.418519 18 H 3.421015 2.426907 3.569085 3.915624 4.116337 19 C 3.330706 3.720823 2.850836 2.877760 3.788375 20 C 2.903506 2.776609 3.784317 3.459907 3.089529 21 O 3.538374 3.341745 4.880342 4.380279 3.410761 22 O 4.213498 4.809980 3.434391 3.472525 4.588134 23 O 3.212814 3.605793 3.725442 3.305078 3.304802 6 7 8 9 10 6 H 0.000000 7 C 4.001631 0.000000 8 H 4.933901 1.122960 0.000000 9 H 4.545685 1.125473 1.795962 0.000000 10 C 3.460951 1.525143 2.185250 2.174352 0.000000 11 H 4.307079 2.181827 2.300957 2.881553 1.122159 12 H 3.761861 2.165897 2.925884 2.258238 1.126167 13 H 2.511122 3.517047 4.155992 4.246500 2.209823 14 H 4.316270 2.209739 2.508078 2.585849 3.507919 15 C 3.382447 3.105481 3.246248 4.208572 2.745230 16 H 4.028560 3.413794 3.398158 4.485264 2.725912 17 C 3.939107 2.692239 2.631549 3.767355 3.068268 18 H 4.868742 2.592573 2.093821 3.588382 3.274372 19 C 3.105587 4.308379 4.604852 5.351345 3.928049 20 C 4.030824 3.822897 3.909766 4.778998 4.292203 21 O 4.898192 4.548740 4.567160 5.367874 5.281816 22 O 3.347954 5.328427 5.689748 6.334755 4.700267 23 O 3.520058 4.602280 4.872691 5.582817 4.663201 11 12 13 14 15 11 H 0.000000 12 H 1.806103 0.000000 13 H 2.480860 2.602206 0.000000 14 H 4.201070 4.179481 4.890138 0.000000 15 C 2.778432 3.808145 2.540733 3.690401 0.000000 16 H 2.341447 3.729755 2.430021 4.475431 1.093316 17 C 3.246824 4.161789 3.650552 2.608680 1.404220 18 H 3.270181 4.342835 4.345292 2.579521 2.239158 19 C 4.124791 4.870665 3.018707 4.411477 1.490210 20 C 4.641673 5.312108 4.499424 2.892381 2.331559 21 O 5.683846 6.258263 5.663377 3.048618 3.538726 22 O 4.846372 5.518453 3.230820 5.559935 2.502209 23 O 5.021266 5.623488 4.175230 3.983187 2.369292 16 17 18 19 20 16 H 0.000000 17 C 2.227778 0.000000 18 H 2.703292 1.091907 0.000000 19 C 2.248652 2.323754 3.354614 0.000000 20 C 3.343976 1.486281 2.247085 2.281103 0.000000 21 O 4.523495 2.502222 2.918963 3.407310 1.220199 22 O 2.919586 3.530464 4.535812 1.220552 3.408452 23 O 3.356018 2.352692 3.348601 1.425713 1.399588 21 22 23 21 O 0.000000 22 O 4.438364 0.000000 23 O 2.221659 2.256228 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 -0.818017 -0.574421 1.486432 2 6 0 -1.246819 -1.336575 0.394384 3 6 0 -1.345766 1.365720 0.196408 4 6 0 -0.887547 0.818116 1.392811 5 1 0 -0.280555 -1.044300 2.324662 6 1 0 -0.459201 1.457015 2.180250 7 6 0 -2.351822 -0.854519 -0.482052 8 1 0 -2.240034 -1.290006 -1.511077 9 1 0 -3.323709 -1.254458 -0.079342 10 6 0 -2.424894 0.667049 -0.556571 11 1 0 -2.419096 1.000997 -1.627872 12 1 0 -3.405061 1.002038 -0.114637 13 1 0 -1.244651 2.447194 0.010377 14 1 0 -1.066752 -2.424687 0.393225 15 6 0 0.278415 0.701780 -1.033236 16 1 0 -0.111171 1.339202 -1.831519 17 6 0 0.279617 -0.702437 -1.030276 18 1 0 -0.164539 -1.363027 -1.777677 19 6 0 1.462240 1.134343 -0.238142 20 6 0 1.451650 -1.146725 -0.231540 21 8 0 1.954241 -2.226169 0.035084 22 8 0 1.977602 2.212075 0.012146 23 8 0 2.109711 -0.023901 0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531389 0.8612376 0.6539089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7891658558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498837233094E-01 A.U. after 15 cycles Convg = 0.9709D-08 -V/T = 0.9989 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 0.006848352 -0.000438270 -0.001387013 2 6 -0.006298852 -0.000383094 -0.000182378 3 6 -0.001194959 0.000240445 -0.001497565 4 6 -0.000216061 -0.002118215 0.001225497 5 1 0.000386555 -0.000434436 -0.001306027 6 1 0.000751358 -0.000183875 0.001375944 7 6 -0.002728359 0.001700515 0.000675986 8 1 0.000018367 0.000439417 -0.000994042 9 1 -0.000969945 -0.000002976 0.000169788 10 6 0.002956768 -0.000134888 -0.000582892 11 1 0.000330315 -0.000471913 -0.000100456 12 1 0.000373992 0.000730883 -0.000243623 13 1 -0.000274063 0.000337834 -0.000258202 14 1 0.000883321 0.001107811 0.001536274 15 6 0.000904519 0.003238862 0.001044188 16 1 0.000205828 0.000514426 -0.000304596 17 6 -0.000818254 -0.006932743 -0.001818622 18 1 0.000598356 0.000835572 0.000836750 19 6 -0.001858620 -0.006240914 0.004547082 20 6 0.002386126 -0.000244725 -0.000394888 21 8 0.000937572 -0.004698313 -0.000248071 22 8 0.000658762 -0.005033600 -0.000766078 23 8 -0.003881075 0.018172197 -0.001327057 ------------------------------------------------------------------- Cartesian Forces: Max 0.018172197 RMS 0.003099609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011547277 RMS 0.001580136 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07879 0.00143 0.00286 0.00374 0.00778 Eigenvalues --- 0.00967 0.01091 0.01580 0.01782 0.02070 Eigenvalues --- 0.02201 0.02607 0.02877 0.02978 0.03069 Eigenvalues --- 0.03411 0.03458 0.03596 0.03665 0.03832 Eigenvalues --- 0.03921 0.04049 0.04247 0.04537 0.05321 Eigenvalues --- 0.06292 0.06404 0.06639 0.07490 0.07652 Eigenvalues --- 0.08364 0.09750 0.10138 0.10254 0.11160 Eigenvalues --- 0.11948 0.13087 0.15191 0.15987 0.20769 Eigenvalues --- 0.25304 0.28031 0.29445 0.31407 0.32417 Eigenvalues --- 0.34006 0.36712 0.39335 0.39457 0.39864 Eigenvalues --- 0.40032 0.40081 0.40599 0.40707 0.40915 Eigenvalues --- 0.43868 0.44631 0.45561 0.48905 0.50947 Eigenvalues --- 0.68984 0.95484 0.95729 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 R18 1 0.61736 0.56900 -0.17198 -0.11730 -0.11689 D35 D1 D30 D67 D13 1 0.11483 0.11131 -0.10935 0.10904 -0.10778 RFO step: Lambda0=4.540482754D-06 Lambda=-2.52434058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04294537 RMS(Int)= 0.00083890 Iteration 2 RMS(Cart)= 0.00110149 RMS(Int)= 0.00026592 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00026592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64381 -0.00729 0.00000 -0.01296 -0.01305 2.63075 R2 2.64072 -0.00064 0.00000 -0.00050 -0.00058 2.64014 R3 2.08066 -0.00044 0.00000 -0.00038 -0.00038 2.08027 R4 2.81661 0.00039 0.00000 0.00076 0.00083 2.81744 R5 2.08420 -0.00034 0.00000 -0.00079 -0.00079 2.08341 R6 4.12367 -0.00005 0.00000 -0.01036 -0.01047 4.11320 R7 2.63291 0.00095 0.00000 0.00317 0.00319 2.63609 R8 2.81540 0.00126 0.00000 0.00101 0.00105 2.81645 R9 2.08249 0.00038 0.00000 0.00067 0.00067 2.08316 R10 4.04896 0.00049 0.00000 0.01916 0.01924 4.06820 R11 2.08019 -0.00042 0.00000 -0.00028 -0.00028 2.07991 R12 2.12209 -0.00024 0.00000 -0.00030 -0.00030 2.12178 R13 2.12684 -0.00011 0.00000 0.00069 0.00069 2.12753 R14 2.88210 -0.00128 0.00000 -0.00371 -0.00359 2.87851 R15 2.12057 -0.00007 0.00000 0.00042 0.00042 2.12100 R16 2.12815 0.00019 0.00000 -0.00009 -0.00009 2.12806 R17 2.06607 0.00061 0.00000 -0.00050 -0.00050 2.06557 R18 2.65359 0.00267 0.00000 0.00846 0.00847 2.66206 R19 2.81609 0.00090 0.00000 0.00148 0.00143 2.81752 R20 2.06341 0.00010 0.00000 0.00132 0.00132 2.06473 R21 2.80866 0.00048 0.00000 0.00261 0.00269 2.81136 R22 2.30651 -0.00432 0.00000 0.00011 0.00011 2.30661 R23 2.69421 -0.01155 0.00000 -0.03064 -0.03073 2.66348 R24 2.30584 0.00419 0.00000 0.00068 0.00068 2.30652 R25 2.64484 0.00789 0.00000 0.01800 0.01800 2.66283 A1 2.06613 0.00142 0.00000 -0.00026 -0.00048 2.06565 A2 2.10759 -0.00134 0.00000 -0.00122 -0.00113 2.10646 A3 2.09505 -0.00006 0.00000 0.00300 0.00306 2.09810 A4 2.10601 -0.00053 0.00000 -0.00807 -0.00790 2.09812 A5 2.08087 -0.00014 0.00000 0.01062 0.01027 2.09114 A6 1.70813 -0.00007 0.00000 -0.01604 -0.01622 1.69191 A7 2.02584 0.00072 0.00000 0.00153 0.00173 2.02757 A8 1.61152 0.00084 0.00000 0.02759 0.02722 1.63874 A9 1.74346 -0.00089 0.00000 -0.02192 -0.02141 1.72205 A10 2.08047 -0.00064 0.00000 0.00590 0.00591 2.08638 A11 2.09496 0.00084 0.00000 0.00120 0.00110 2.09606 A12 1.69281 -0.00118 0.00000 -0.00354 -0.00361 1.68920 A13 2.02791 -0.00012 0.00000 -0.00222 -0.00216 2.02575 A14 1.68474 0.00147 0.00000 -0.01355 -0.01394 1.67079 A15 1.70890 -0.00044 0.00000 0.00542 0.00580 1.71470 A16 2.05506 -0.00021 0.00000 0.00588 0.00572 2.06078 A17 2.10725 -0.00017 0.00000 -0.00596 -0.00600 2.10125 A18 2.11078 0.00038 0.00000 -0.00266 -0.00267 2.10811 A19 1.91729 0.00030 0.00000 0.00292 0.00301 1.92031 A20 1.89112 -0.00094 0.00000 -0.01095 -0.01091 1.88021 A21 1.96808 0.00164 0.00000 0.01137 0.01121 1.97929 A22 1.85047 0.00035 0.00000 0.00468 0.00465 1.85512 A23 1.92505 -0.00118 0.00000 -0.00643 -0.00663 1.91842 A24 1.90777 -0.00025 0.00000 -0.00213 -0.00183 1.90593 A25 1.99156 -0.00174 0.00000 -0.00701 -0.00724 1.98432 A26 1.91686 0.00107 0.00000 0.00395 0.00399 1.92085 A27 1.86773 0.00033 0.00000 0.00451 0.00460 1.87233 A28 1.92122 0.00035 0.00000 -0.00274 -0.00283 1.91839 A29 1.89577 0.00051 0.00000 0.00734 0.00759 1.90337 A30 1.86566 -0.00046 0.00000 -0.00580 -0.00584 1.85983 A31 1.53905 -0.00006 0.00000 0.01069 0.01112 1.55017 A32 1.88527 -0.00075 0.00000 -0.00237 -0.00345 1.88181 A33 1.77832 0.00023 0.00000 -0.02313 -0.02264 1.75568 A34 2.19550 0.00067 0.00000 0.00424 0.00426 2.19976 A35 2.09833 -0.00016 0.00000 0.00198 0.00189 2.10022 A36 1.86342 -0.00019 0.00000 0.00035 0.00036 1.86378 A37 1.86646 -0.00019 0.00000 0.00698 0.00587 1.87233 A38 1.55733 0.00017 0.00000 -0.01191 -0.01152 1.54581 A39 1.68493 0.00107 0.00000 0.04564 0.04601 1.73094 A40 2.21830 -0.00024 0.00000 -0.01159 -0.01167 2.20663 A41 1.87626 -0.00125 0.00000 -0.00480 -0.00514 1.87111 A42 2.10339 0.00113 0.00000 0.00112 0.00089 2.10428 A43 2.34779 0.00166 0.00000 0.00222 0.00236 2.35015 A44 1.89663 0.00230 0.00000 0.00746 0.00698 1.90361 A45 2.03821 -0.00395 0.00000 -0.00900 -0.00886 2.02935 A46 2.35559 -0.00105 0.00000 -0.00212 -0.00204 2.35355 A47 1.90566 -0.00222 0.00000 -0.00344 -0.00368 1.90199 A48 2.02157 0.00327 0.00000 0.00588 0.00597 2.02755 A49 1.87935 0.00142 0.00000 0.00512 0.00458 1.88393 D1 -0.56044 -0.00044 0.00000 -0.01692 -0.01690 -0.57735 D2 2.99093 -0.00075 0.00000 -0.02864 -0.02890 2.96203 D3 1.14044 0.00039 0.00000 0.00408 0.00359 1.14404 D4 2.76274 -0.00055 0.00000 -0.02669 -0.02647 2.73627 D5 0.03093 -0.00085 0.00000 -0.03841 -0.03847 -0.00754 D6 -1.81956 0.00029 0.00000 -0.00568 -0.00597 -1.82553 D7 -0.03201 0.00066 0.00000 0.02587 0.02590 -0.00611 D8 -3.02279 0.00060 0.00000 0.04641 0.04658 -2.97621 D9 2.92934 0.00062 0.00000 0.03511 0.03497 2.96431 D10 -0.06144 0.00057 0.00000 0.05566 0.05565 -0.00579 D11 2.67572 0.00029 0.00000 0.01858 0.01845 2.69417 D12 -1.59329 0.00035 0.00000 0.01962 0.01951 -1.57378 D13 0.52081 0.00043 0.00000 0.01667 0.01678 0.53758 D14 -0.86334 0.00041 0.00000 0.03208 0.03206 -0.83128 D15 1.15083 0.00046 0.00000 0.03313 0.03312 1.18395 D16 -3.01825 0.00055 0.00000 0.03017 0.03039 -2.98786 D17 0.92043 -0.00006 0.00000 0.02175 0.02220 0.94263 D18 2.93460 0.00000 0.00000 0.02280 0.02326 2.95786 D19 -1.23448 0.00008 0.00000 0.01984 0.02053 -1.21395 D20 -0.90845 -0.00062 0.00000 -0.06920 -0.06925 -0.97770 D21 3.12688 -0.00038 0.00000 -0.05386 -0.05372 3.07316 D22 1.02136 -0.00160 0.00000 -0.05589 -0.05565 0.96572 D23 1.21030 -0.00101 0.00000 -0.07438 -0.07457 1.13572 D24 -1.03757 -0.00077 0.00000 -0.05904 -0.05903 -1.09660 D25 3.14010 -0.00199 0.00000 -0.06107 -0.06096 3.07914 D26 -3.03128 -0.00021 0.00000 -0.06979 -0.07015 -3.10142 D27 1.00404 0.00002 0.00000 -0.05445 -0.05461 0.94943 D28 -1.10147 -0.00120 0.00000 -0.05648 -0.05654 -1.15801 D29 0.62927 -0.00028 0.00000 -0.02831 -0.02832 0.60095 D30 -2.66345 -0.00028 0.00000 -0.04920 -0.04938 -2.71283 D31 -2.94664 -0.00011 0.00000 -0.01628 -0.01613 -2.96277 D32 0.04382 -0.00011 0.00000 -0.03717 -0.03719 0.00663 D33 -1.14264 -0.00115 0.00000 -0.01176 -0.01122 -1.15385 D34 1.84782 -0.00114 0.00000 -0.03264 -0.03228 1.81555 D35 -0.61862 0.00080 0.00000 0.02922 0.02907 -0.58954 D36 -2.78520 0.00078 0.00000 0.03491 0.03503 -2.75017 D37 1.47893 0.00059 0.00000 0.03727 0.03734 1.51627 D38 2.94102 0.00039 0.00000 0.01690 0.01667 2.95769 D39 0.77444 0.00038 0.00000 0.02260 0.02263 0.79707 D40 -1.24461 0.00019 0.00000 0.02495 0.02493 -1.21968 D41 1.15793 0.00014 0.00000 0.01840 0.01787 1.17580 D42 -1.00865 0.00013 0.00000 0.02409 0.02383 -0.98482 D43 -3.02770 -0.00006 0.00000 0.02644 0.02613 -3.00157 D44 -2.96813 -0.00052 0.00000 -0.05742 -0.05731 -3.02544 D45 1.09449 -0.00107 0.00000 -0.06558 -0.06545 1.02904 D46 -0.86445 -0.00068 0.00000 -0.05499 -0.05495 -0.91941 D47 1.21048 0.00007 0.00000 -0.05991 -0.05982 1.15066 D48 -1.01008 -0.00047 0.00000 -0.06807 -0.06796 -1.07804 D49 -2.96903 -0.00009 0.00000 -0.05748 -0.05746 -3.02649 D50 -0.84329 -0.00004 0.00000 -0.05578 -0.05572 -0.89900 D51 -3.06385 -0.00058 0.00000 -0.06394 -0.06385 -3.12770 D52 1.26039 -0.00020 0.00000 -0.05335 -0.05336 1.20703 D53 0.05196 -0.00009 0.00000 -0.02041 -0.02039 0.03157 D54 2.21620 0.00031 0.00000 -0.02254 -0.02267 2.19353 D55 -2.02981 0.00025 0.00000 -0.02681 -0.02691 -2.05672 D56 -2.09865 -0.00078 0.00000 -0.02758 -0.02740 -2.12605 D57 0.06560 -0.00038 0.00000 -0.02971 -0.02968 0.03591 D58 2.10277 -0.00044 0.00000 -0.03398 -0.03392 2.06885 D59 2.15655 -0.00038 0.00000 -0.02831 -0.02817 2.12838 D60 -1.96239 0.00001 0.00000 -0.03044 -0.03046 -1.99285 D61 0.07479 -0.00004 0.00000 -0.03471 -0.03469 0.04009 D62 -0.10154 0.00001 0.00000 0.07303 0.07313 -0.02841 D63 1.68360 -0.00004 0.00000 0.05740 0.05713 1.74072 D64 -1.89505 -0.00063 0.00000 0.02118 0.02127 -1.87379 D65 -1.86694 0.00036 0.00000 0.05880 0.05915 -1.80779 D66 -0.08180 0.00032 0.00000 0.04317 0.04314 -0.03866 D67 2.62274 -0.00028 0.00000 0.00694 0.00729 2.63002 D68 1.79950 -0.00014 0.00000 0.04589 0.04618 1.84568 D69 -2.69855 -0.00018 0.00000 0.03025 0.03017 -2.66838 D70 0.00599 -0.00078 0.00000 -0.00597 -0.00569 0.00030 D71 -1.25652 0.00020 0.00000 0.04735 0.04679 -1.20973 D72 1.92339 0.00009 0.00000 0.02403 0.02341 1.94680 D73 0.39951 0.00023 0.00000 0.04661 0.04678 0.44629 D74 -2.70377 0.00012 0.00000 0.02329 0.02341 -2.68037 D75 3.05137 0.00100 0.00000 0.05951 0.05976 3.11113 D76 -0.05191 0.00089 0.00000 0.03619 0.03638 -0.01553 D77 1.29400 -0.00021 0.00000 -0.06570 -0.06503 1.22897 D78 -1.87879 0.00008 0.00000 -0.05147 -0.05058 -1.92936 D79 -3.06757 -0.00030 0.00000 -0.04210 -0.04227 -3.10984 D80 0.04283 -0.00001 0.00000 -0.02786 -0.02781 0.01502 D81 -0.32865 -0.00121 0.00000 -0.07914 -0.07924 -0.40789 D82 2.78175 -0.00092 0.00000 -0.06491 -0.06478 2.71697 D83 0.07861 -0.00084 0.00000 -0.05340 -0.05366 0.02495 D84 -3.03239 -0.00104 0.00000 -0.07223 -0.07241 -3.10480 D85 -0.07501 0.00047 0.00000 0.05002 0.05028 -0.02473 D86 3.04206 0.00063 0.00000 0.06108 0.06158 3.10364 Item Value Threshold Converged? Maximum Force 0.011547 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.219645 0.001800 NO RMS Displacement 0.042867 0.001200 NO Predicted change in Energy=-1.477772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374505 0.982027 -0.152455 2 6 0 0.979342 0.740178 -0.368437 3 6 0 0.081072 3.293214 -0.580273 4 6 0 -0.840196 2.294449 -0.264595 5 1 0 -1.027723 0.195403 0.255421 6 1 0 -1.863820 2.550744 0.048320 7 6 0 1.739021 1.557304 -1.357402 8 1 0 2.828811 1.572243 -1.087570 9 1 0 1.667833 1.041115 -2.355398 10 6 0 1.218225 2.982392 -1.492173 11 1 0 2.054671 3.712342 -1.327023 12 1 0 0.855369 3.143095 -2.546051 13 1 0 -0.209202 4.354495 -0.512291 14 1 0 1.405957 -0.246289 -0.122724 15 6 0 1.224626 3.168741 1.239434 16 1 0 1.790455 4.046683 0.917231 17 6 0 1.722582 1.855355 1.346676 18 1 0 2.731212 1.521068 1.092302 19 6 0 0.140451 3.302401 2.254164 20 6 0 0.950021 1.178276 2.422773 21 8 0 0.980575 0.072745 2.939135 22 8 0 -0.595701 4.209203 2.608670 23 8 0 -0.008641 2.076202 2.932959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392135 0.000000 3 C 2.394193 2.714730 0.000000 4 C 1.397102 2.395258 1.394961 0.000000 5 H 1.100833 2.171241 3.394737 2.170616 0.000000 6 H 2.172382 3.396381 2.174625 1.100641 2.507903 7 C 2.499966 1.490925 2.523114 2.896544 3.480063 8 H 3.388809 2.151749 3.281640 3.828901 4.309544 9 H 3.004595 2.124288 3.277320 3.497500 3.846768 10 C 2.886710 2.519400 1.490399 2.493454 3.983174 11 H 3.838635 3.302874 2.151371 3.394028 4.937017 12 H 3.451392 3.245210 2.118102 2.966510 4.481425 13 H 3.395636 3.807442 1.102360 2.168708 4.307830 14 H 2.163258 1.102493 3.806935 3.394212 2.502176 15 C 3.045700 2.922898 2.152799 2.699996 3.857731 16 H 3.901717 3.639206 2.394207 3.374516 4.817933 17 C 2.721740 2.176612 2.911207 3.058893 3.392706 18 H 3.389021 2.410933 3.600174 3.897979 4.072757 19 C 3.382474 3.761218 2.835074 2.884750 3.874666 20 C 2.902530 2.825533 3.774430 3.416528 3.094338 21 O 3.495850 3.374241 4.854561 4.302913 3.354196 22 O 4.252929 4.835086 3.386210 3.461461 4.672795 23 O 3.294064 3.695982 3.719136 3.311113 3.427119 6 7 8 9 10 6 H 0.000000 7 C 3.992923 0.000000 8 H 4.926307 1.122799 0.000000 9 H 4.530939 1.125840 1.799266 0.000000 10 C 3.472527 1.523243 2.178581 2.171604 0.000000 11 H 4.312244 2.178244 2.288374 2.888365 1.122383 12 H 3.804686 2.169899 2.913626 2.261585 1.126121 13 H 2.511088 3.511988 4.159494 4.230696 2.209159 14 H 4.306285 2.210952 2.502499 2.590525 3.512124 15 C 3.367368 3.099175 3.246099 4.200719 2.737963 16 H 4.043089 3.372478 3.349666 4.445062 2.695439 17 C 3.877057 2.720504 2.688763 3.790955 3.095748 18 H 4.823323 2.643257 2.182655 3.639748 3.332283 19 C 3.073733 4.317893 4.624707 5.356713 3.911400 20 C 3.929299 3.880193 4.000945 4.833733 4.318978 21 O 4.752670 4.608621 4.677481 5.426062 5.306507 22 O 3.303635 5.311612 5.687093 6.308909 4.648904 23 O 3.462372 4.661628 4.946692 5.643464 4.680618 11 12 13 14 15 11 H 0.000000 12 H 1.802331 0.000000 13 H 2.490235 2.595569 0.000000 14 H 4.188308 4.202807 4.891596 0.000000 15 C 2.751577 3.803538 2.555467 3.681139 0.000000 16 H 2.284353 3.699348 2.477278 4.433842 1.093051 17 C 3.272208 4.190901 3.665139 2.583853 1.408703 18 H 3.333545 4.403109 4.387374 2.521139 2.237471 19 C 4.081322 4.855775 2.980341 4.454694 1.490965 20 C 4.658616 5.344032 4.477361 2.952425 2.331877 21 O 5.709681 6.287288 5.626837 3.107686 3.540302 22 O 4.770851 5.460159 3.148156 5.596298 2.504188 23 O 5.008159 5.648392 4.135286 4.090507 2.362756 16 17 18 19 20 16 H 0.000000 17 C 2.234043 0.000000 18 H 2.700815 1.092606 0.000000 19 C 2.250302 2.328221 3.351882 0.000000 20 C 3.346751 1.487706 2.249511 2.279417 0.000000 21 O 4.531687 2.502838 2.927997 3.406710 1.220559 22 O 2.929355 3.536617 4.538038 1.220608 3.407394 23 O 3.344055 2.358432 3.347086 1.409452 1.409111 21 22 23 21 O 0.000000 22 O 4.438934 0.000000 23 O 2.234373 2.235955 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 -0.842469 -0.662706 1.452283 2 6 0 -1.293180 -1.353186 0.330617 3 6 0 -1.314128 1.360604 0.262361 4 6 0 -0.855750 0.733990 1.421309 5 1 0 -0.337196 -1.193798 2.273547 6 1 0 -0.366730 1.313342 2.219194 7 6 0 -2.388776 -0.788272 -0.508073 8 1 0 -2.312058 -1.181790 -1.556851 9 1 0 -3.365597 -1.169653 -0.098336 10 6 0 -2.413377 0.734669 -0.525768 11 1 0 -2.386880 1.105188 -1.584898 12 1 0 -3.386185 1.091799 -0.085029 13 1 0 -1.183607 2.447550 0.133086 14 1 0 -1.137531 -2.442230 0.258165 15 6 0 0.277747 0.702748 -1.029035 16 1 0 -0.126856 1.343611 -1.816659 17 6 0 0.280591 -0.705949 -1.026574 18 1 0 -0.149147 -1.356995 -1.791592 19 6 0 1.466859 1.137134 -0.241444 20 6 0 1.465965 -1.142282 -0.240589 21 8 0 1.955408 -2.221625 0.051349 22 8 0 1.955013 2.217308 0.049780 23 8 0 2.145941 -0.002873 0.233726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568003 0.8574556 0.6507966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5402140476 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513805417398E-01 A.U. after 15 cycles Convg = 0.3868D-08 -V/T = 0.9989 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 0.000072973 -0.000150807 0.000114655 2 6 0.000529132 -0.000129983 -0.000788920 3 6 -0.001734261 -0.001291273 -0.000542441 4 6 0.001064857 0.001426619 0.000466011 5 1 -0.000007078 -0.000084947 -0.000259735 6 1 0.000134656 0.000015847 0.000012135 7 6 -0.000467856 0.000250281 0.000417866 8 1 -0.000046792 -0.000065202 -0.000240884 9 1 -0.000366315 0.000011635 0.000039539 10 6 0.000880919 0.000033523 0.000157109 11 1 0.000005247 -0.000075641 0.000094801 12 1 0.000161752 0.000092376 -0.000095267 13 1 -0.000161415 -0.000094990 0.000412007 14 1 0.000357663 0.000385390 0.000532182 15 6 0.000490517 -0.000800534 0.001120526 16 1 -0.000057358 0.000002109 -0.000533674 17 6 -0.000713934 -0.000490518 -0.000894403 18 1 0.000003421 0.000221371 0.000244763 19 6 -0.000153756 -0.000164522 -0.000026958 20 6 -0.000027501 0.000458198 0.000169539 21 8 -0.000161424 -0.000335320 -0.000226207 22 8 0.000012783 -0.000450722 -0.000182552 23 8 0.000183771 0.001237109 0.000009908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734261 RMS 0.000511555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001531390 RMS 0.000215330 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07736 0.00129 0.00370 0.00616 0.00791 Eigenvalues --- 0.01002 0.01091 0.01650 0.01817 0.02088 Eigenvalues --- 0.02200 0.02595 0.02890 0.02990 0.03089 Eigenvalues --- 0.03421 0.03474 0.03587 0.03647 0.03843 Eigenvalues --- 0.03921 0.04041 0.04257 0.04528 0.05265 Eigenvalues --- 0.06274 0.06370 0.06630 0.07481 0.07646 Eigenvalues --- 0.08349 0.09696 0.10122 0.10270 0.11176 Eigenvalues --- 0.11951 0.13059 0.15203 0.15925 0.20784 Eigenvalues --- 0.25499 0.28110 0.29456 0.31525 0.32477 Eigenvalues --- 0.34101 0.36756 0.39338 0.39453 0.39864 Eigenvalues --- 0.40033 0.40084 0.40601 0.40709 0.40913 Eigenvalues --- 0.43922 0.44684 0.45559 0.48955 0.50930 Eigenvalues --- 0.68973 0.95542 0.95756 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.61856 0.56947 -0.16644 -0.12214 -0.11624 D35 D67 D1 D30 D13 1 0.11535 0.11144 0.10986 -0.10748 -0.10485 RFO step: Lambda0=1.006676877D-08 Lambda=-2.82035279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02381627 RMS(Int)= 0.00024389 Iteration 2 RMS(Cart)= 0.00033785 RMS(Int)= 0.00008618 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 -0.00008 0.00000 0.00203 0.00203 2.63278 R2 2.64014 0.00025 0.00000 0.00140 0.00138 2.64152 R3 2.08027 -0.00003 0.00000 -0.00041 -0.00041 2.07987 R4 2.81744 -0.00050 0.00000 -0.00132 -0.00130 2.81614 R5 2.08341 -0.00009 0.00000 -0.00059 -0.00059 2.08282 R6 4.11320 -0.00040 0.00000 -0.01489 -0.01488 4.09832 R7 2.63609 -0.00153 0.00000 -0.00958 -0.00959 2.62651 R8 2.81645 0.00042 0.00000 0.00200 0.00201 2.81846 R9 2.08316 -0.00002 0.00000 0.00029 0.00029 2.08345 R10 4.06820 -0.00012 0.00000 0.01982 0.01979 4.08799 R11 2.07991 -0.00012 0.00000 0.00031 0.00031 2.08022 R12 2.12178 -0.00010 0.00000 -0.00040 -0.00040 2.12138 R13 2.12753 -0.00002 0.00000 0.00048 0.00048 2.12801 R14 2.87851 -0.00037 0.00000 -0.00096 -0.00090 2.87761 R15 2.12100 -0.00003 0.00000 0.00014 0.00014 2.12113 R16 2.12806 0.00005 0.00000 0.00001 0.00001 2.12807 R17 2.06557 0.00013 0.00000 0.00012 0.00012 2.06568 R18 2.66206 -0.00055 0.00000 -0.00297 -0.00301 2.65905 R19 2.81752 -0.00028 0.00000 -0.00416 -0.00416 2.81335 R20 2.06473 -0.00012 0.00000 0.00042 0.00042 2.06515 R21 2.81136 0.00002 0.00000 0.00275 0.00275 2.81411 R22 2.30661 -0.00040 0.00000 -0.00008 -0.00008 2.30654 R23 2.66348 -0.00094 0.00000 0.00286 0.00286 2.66634 R24 2.30652 0.00020 0.00000 -0.00008 -0.00008 2.30645 R25 2.66283 0.00026 0.00000 -0.00349 -0.00349 2.65935 A1 2.06565 -0.00007 0.00000 -0.00322 -0.00325 2.06239 A2 2.10646 -0.00002 0.00000 0.00177 0.00179 2.10825 A3 2.09810 0.00009 0.00000 0.00200 0.00200 2.10011 A4 2.09812 -0.00009 0.00000 -0.00328 -0.00327 2.09484 A5 2.09114 0.00010 0.00000 0.00541 0.00532 2.09646 A6 1.69191 -0.00024 0.00000 -0.00623 -0.00624 1.68567 A7 2.02757 0.00008 0.00000 -0.00083 -0.00075 2.02682 A8 1.63874 0.00018 0.00000 0.01427 0.01415 1.65289 A9 1.72205 -0.00016 0.00000 -0.01134 -0.01120 1.71085 A10 2.08638 0.00024 0.00000 0.00740 0.00737 2.09375 A11 2.09606 -0.00016 0.00000 -0.00735 -0.00742 2.08864 A12 1.68920 -0.00010 0.00000 0.00174 0.00173 1.69094 A13 2.02575 0.00002 0.00000 0.00617 0.00615 2.03190 A14 1.67079 -0.00008 0.00000 -0.01778 -0.01788 1.65291 A15 1.71470 -0.00007 0.00000 0.00070 0.00088 1.71558 A16 2.06078 0.00008 0.00000 0.00406 0.00402 2.06480 A17 2.10125 0.00001 0.00000 -0.00270 -0.00269 2.09857 A18 2.10811 -0.00006 0.00000 -0.00081 -0.00080 2.10730 A19 1.92031 -0.00004 0.00000 -0.00100 -0.00097 1.91933 A20 1.88021 -0.00008 0.00000 -0.00401 -0.00398 1.87623 A21 1.97929 0.00016 0.00000 0.00372 0.00363 1.98292 A22 1.85512 0.00006 0.00000 0.00332 0.00331 1.85842 A23 1.91842 -0.00007 0.00000 0.00032 0.00029 1.91871 A24 1.90593 -0.00004 0.00000 -0.00247 -0.00237 1.90356 A25 1.98432 -0.00019 0.00000 -0.00322 -0.00333 1.98099 A26 1.92085 0.00016 0.00000 0.00173 0.00177 1.92262 A27 1.87233 0.00003 0.00000 0.00247 0.00250 1.87484 A28 1.91839 0.00001 0.00000 -0.00017 -0.00021 1.91817 A29 1.90337 0.00005 0.00000 0.00187 0.00199 1.90536 A30 1.85983 -0.00005 0.00000 -0.00260 -0.00262 1.85721 A31 1.55017 -0.00008 0.00000 -0.00247 -0.00233 1.54784 A32 1.88181 0.00003 0.00000 -0.00182 -0.00216 1.87965 A33 1.75568 -0.00027 0.00000 -0.01274 -0.01258 1.74310 A34 2.19976 0.00000 0.00000 0.00151 0.00147 2.20123 A35 2.10022 -0.00010 0.00000 0.00139 0.00130 2.10152 A36 1.86378 0.00025 0.00000 0.00535 0.00537 1.86915 A37 1.87233 0.00003 0.00000 0.00304 0.00271 1.87504 A38 1.54581 -0.00007 0.00000 -0.00112 -0.00097 1.54484 A39 1.73094 0.00022 0.00000 0.02030 0.02047 1.75141 A40 2.20663 -0.00003 0.00000 -0.00392 -0.00396 2.20266 A41 1.87111 -0.00024 0.00000 -0.00420 -0.00426 1.86686 A42 2.10428 0.00021 0.00000 -0.00156 -0.00169 2.10259 A43 2.35015 0.00012 0.00000 0.00220 0.00222 2.35237 A44 1.90361 0.00009 0.00000 -0.00265 -0.00273 1.90088 A45 2.02935 -0.00021 0.00000 0.00053 0.00056 2.02991 A46 2.35355 -0.00008 0.00000 -0.00099 -0.00097 2.35258 A47 1.90199 -0.00007 0.00000 0.00196 0.00189 1.90387 A48 2.02755 0.00015 0.00000 -0.00086 -0.00084 2.02671 A49 1.88393 -0.00003 0.00000 0.00017 0.00007 1.88400 D1 -0.57735 -0.00004 0.00000 -0.00649 -0.00647 -0.58381 D2 2.96203 -0.00030 0.00000 -0.01001 -0.01006 2.95197 D3 1.14404 0.00001 0.00000 0.00583 0.00569 1.14972 D4 2.73627 -0.00003 0.00000 -0.01029 -0.01024 2.72603 D5 -0.00754 -0.00029 0.00000 -0.01382 -0.01383 -0.02137 D6 -1.82553 0.00003 0.00000 0.00202 0.00191 -1.82362 D7 -0.00611 0.00017 0.00000 0.00826 0.00823 0.00212 D8 -2.97621 0.00007 0.00000 0.00480 0.00481 -2.97140 D9 2.96431 0.00014 0.00000 0.01203 0.01197 2.97628 D10 -0.00579 0.00004 0.00000 0.00857 0.00855 0.00276 D11 2.69417 -0.00006 0.00000 0.01664 0.01662 2.71078 D12 -1.57378 -0.00005 0.00000 0.01783 0.01782 -1.55596 D13 0.53758 -0.00006 0.00000 0.01429 0.01435 0.55193 D14 -0.83128 0.00019 0.00000 0.02145 0.02144 -0.80985 D15 1.18395 0.00021 0.00000 0.02264 0.02264 1.20660 D16 -2.98786 0.00020 0.00000 0.01909 0.01917 -2.96869 D17 0.94263 0.00012 0.00000 0.01589 0.01598 0.95860 D18 2.95786 0.00013 0.00000 0.01708 0.01718 2.97505 D19 -1.21395 0.00012 0.00000 0.01353 0.01371 -1.20024 D20 -0.97770 -0.00005 0.00000 -0.03610 -0.03613 -1.01383 D21 3.07316 0.00000 0.00000 -0.03214 -0.03210 3.04106 D22 0.96572 -0.00021 0.00000 -0.03172 -0.03169 0.93403 D23 1.13572 -0.00014 0.00000 -0.03779 -0.03786 1.09786 D24 -1.09660 -0.00010 0.00000 -0.03382 -0.03383 -1.13043 D25 3.07914 -0.00031 0.00000 -0.03340 -0.03342 3.04572 D26 -3.10142 -0.00005 0.00000 -0.03745 -0.03754 -3.13896 D27 0.94943 0.00000 0.00000 -0.03348 -0.03351 0.91593 D28 -1.15801 -0.00022 0.00000 -0.03306 -0.03310 -1.19110 D29 0.60095 -0.00024 0.00000 -0.01502 -0.01503 0.58592 D30 -2.71283 -0.00012 0.00000 -0.01173 -0.01179 -2.72462 D31 -2.96277 0.00004 0.00000 0.00311 0.00309 -2.95967 D32 0.00663 0.00016 0.00000 0.00640 0.00634 0.01297 D33 -1.15385 -0.00014 0.00000 0.00310 0.00326 -1.15059 D34 1.81555 -0.00002 0.00000 0.00639 0.00651 1.82205 D35 -0.58954 0.00014 0.00000 0.02283 0.02282 -0.56673 D36 -2.75017 0.00015 0.00000 0.02409 0.02417 -2.72599 D37 1.51627 0.00011 0.00000 0.02491 0.02497 1.54125 D38 2.95769 -0.00008 0.00000 0.00862 0.00847 2.96616 D39 0.79707 -0.00007 0.00000 0.00988 0.00983 0.80690 D40 -1.21968 -0.00011 0.00000 0.01070 0.01063 -1.20905 D41 1.17580 0.00003 0.00000 0.01583 0.01562 1.19141 D42 -0.98482 0.00004 0.00000 0.01708 0.01697 -0.96785 D43 -3.00157 0.00000 0.00000 0.01790 0.01777 -2.98379 D44 -3.02544 0.00005 0.00000 -0.03500 -0.03499 -3.06044 D45 1.02904 0.00008 0.00000 -0.03525 -0.03519 0.99385 D46 -0.91941 -0.00009 0.00000 -0.03519 -0.03516 -0.95457 D47 1.15066 -0.00016 0.00000 -0.03938 -0.03937 1.11129 D48 -1.07804 -0.00013 0.00000 -0.03963 -0.03957 -1.11760 D49 -3.02649 -0.00030 0.00000 -0.03958 -0.03953 -3.06602 D50 -0.89900 -0.00016 0.00000 -0.04203 -0.04206 -0.94106 D51 -3.12770 -0.00013 0.00000 -0.04227 -0.04226 3.11323 D52 1.20703 -0.00029 0.00000 -0.04222 -0.04222 1.16481 D53 0.03157 -0.00016 0.00000 -0.02200 -0.02200 0.00957 D54 2.19353 -0.00008 0.00000 -0.02221 -0.02227 2.17125 D55 -2.05672 -0.00010 0.00000 -0.02437 -0.02441 -2.08113 D56 -2.12605 -0.00017 0.00000 -0.02363 -0.02357 -2.14962 D57 0.03591 -0.00009 0.00000 -0.02384 -0.02385 0.01206 D58 2.06885 -0.00012 0.00000 -0.02600 -0.02598 2.04287 D59 2.12838 -0.00018 0.00000 -0.02639 -0.02636 2.10202 D60 -1.99285 -0.00010 0.00000 -0.02661 -0.02663 -2.01948 D61 0.04009 -0.00013 0.00000 -0.02877 -0.02877 0.01133 D62 -0.02841 0.00021 0.00000 0.04040 0.04039 0.01198 D63 1.74072 0.00013 0.00000 0.03957 0.03945 1.78017 D64 -1.87379 0.00006 0.00000 0.01806 0.01800 -1.85579 D65 -1.80779 0.00029 0.00000 0.04443 0.04452 -1.76327 D66 -0.03866 0.00021 0.00000 0.04360 0.04359 0.00493 D67 2.63002 0.00014 0.00000 0.02209 0.02213 2.65216 D68 1.84568 0.00002 0.00000 0.02755 0.02758 1.87326 D69 -2.66838 -0.00006 0.00000 0.02672 0.02664 -2.64173 D70 0.00030 -0.00013 0.00000 0.00521 0.00519 0.00549 D71 -1.20973 0.00018 0.00000 0.01071 0.01049 -1.19924 D72 1.94680 0.00020 0.00000 0.00378 0.00349 1.95029 D73 0.44629 -0.00010 0.00000 0.00044 0.00046 0.44676 D74 -2.68037 -0.00007 0.00000 -0.00649 -0.00654 -2.68690 D75 3.11113 0.00018 0.00000 0.01610 0.01621 3.12733 D76 -0.01553 0.00020 0.00000 0.00917 0.00921 -0.00633 D77 1.22897 -0.00014 0.00000 -0.03695 -0.03674 1.19222 D78 -1.92936 -0.00003 0.00000 -0.02802 -0.02779 -1.95715 D79 -3.10984 -0.00009 0.00000 -0.02685 -0.02693 -3.13676 D80 0.01502 0.00002 0.00000 -0.01792 -0.01797 -0.00295 D81 -0.40789 -0.00023 0.00000 -0.04755 -0.04758 -0.45547 D82 2.71697 -0.00012 0.00000 -0.03862 -0.03862 2.67835 D83 0.02495 -0.00019 0.00000 -0.02043 -0.02049 0.00445 D84 -3.10480 -0.00018 0.00000 -0.02595 -0.02606 -3.13086 D85 -0.02473 0.00011 0.00000 0.02360 0.02370 -0.00103 D86 3.10364 0.00019 0.00000 0.03064 0.03077 3.13441 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.126646 0.001800 NO RMS Displacement 0.023831 0.001200 NO Predicted change in Energy=-1.497986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361925 0.964657 -0.155740 2 6 0 0.995203 0.738989 -0.375521 3 6 0 0.065835 3.281454 -0.577156 4 6 0 -0.838121 2.274834 -0.258777 5 1 0 -1.008068 0.168310 0.243872 6 1 0 -1.862463 2.519207 0.061813 7 6 0 1.738172 1.568127 -1.366148 8 1 0 2.831145 1.583319 -1.110452 9 1 0 1.651250 1.059047 -2.366832 10 6 0 1.213043 2.992499 -1.485391 11 1 0 2.045158 3.723150 -1.301984 12 1 0 0.860845 3.169655 -2.540252 13 1 0 -0.241999 4.337023 -0.496260 14 1 0 1.439978 -0.239256 -0.130537 15 6 0 1.239607 3.158813 1.235841 16 1 0 1.815196 4.022017 0.891648 17 6 0 1.712779 1.838619 1.350550 18 1 0 2.722319 1.492088 1.115980 19 6 0 0.162170 3.327134 2.249357 20 6 0 0.922408 1.186140 2.430916 21 8 0 0.913556 0.076779 2.939745 22 8 0 -0.563645 4.248273 2.587705 23 8 0 -0.002007 2.112504 2.948317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393208 0.000000 3 C 2.393349 2.714500 0.000000 4 C 1.397835 2.394478 1.389887 0.000000 5 H 1.100618 2.173113 3.393969 2.172322 0.000000 6 H 2.171536 3.395098 2.169709 1.100806 2.507958 7 C 2.497934 1.490239 2.520854 2.891883 3.477569 8 H 3.389678 2.150279 3.288618 3.829759 4.309989 9 H 2.991774 2.120885 3.264287 3.481235 3.831601 10 C 2.891477 2.521423 1.491465 2.495375 3.987446 11 H 3.836302 3.296355 2.153646 3.391047 4.934446 12 H 3.470314 3.257644 2.120916 2.981999 4.500251 13 H 3.391635 3.806717 1.102512 2.159719 4.302654 14 H 2.167232 1.102182 3.805671 3.395118 2.509825 15 C 3.052167 2.917494 2.163271 2.707814 3.870291 16 H 3.896708 3.613361 2.401267 3.378790 4.820943 17 C 2.708711 2.168737 2.917233 3.047508 3.379005 18 H 3.377576 2.403053 3.622905 3.896072 4.053239 19 C 3.411813 3.779209 2.828523 2.898043 3.920407 20 C 2.896439 2.842769 3.764646 3.393990 3.089640 21 O 3.463699 3.381742 4.832925 4.257976 3.311910 22 O 4.283610 4.850340 3.368580 3.474516 4.726221 23 O 3.329003 3.732140 3.714836 3.318266 3.479378 6 7 8 9 10 6 H 0.000000 7 C 3.988508 0.000000 8 H 4.927479 1.122587 0.000000 9 H 4.514041 1.126093 1.801528 0.000000 10 C 3.475138 1.522766 2.178216 2.169609 0.000000 11 H 4.310328 2.177724 2.287649 2.895947 1.122455 12 H 3.822333 2.170971 2.905662 2.260416 1.126126 13 H 2.498361 3.513483 4.171850 4.222388 2.214333 14 H 4.307230 2.209590 2.493463 2.594463 3.511605 15 C 3.377910 3.090177 3.243497 4.190193 2.726439 16 H 4.058601 3.335438 3.314786 4.407239 2.659475 17 C 3.860880 2.730249 2.715226 3.798743 3.102215 18 H 4.815232 2.671196 2.230957 3.669426 3.360993 19 C 3.088241 4.318537 4.631699 5.354510 3.894182 20 C 3.891686 3.902446 4.042564 4.854457 4.322599 21 O 4.685534 4.630855 4.727674 5.446907 5.307819 22 O 3.325166 5.302310 5.683568 6.294788 4.617759 23 O 3.458122 4.683927 4.977991 5.665142 4.680651 11 12 13 14 15 11 H 0.000000 12 H 1.800629 0.000000 13 H 2.501423 2.599407 0.000000 14 H 4.176026 4.214593 4.889287 0.000000 15 C 2.721755 3.795057 2.565835 3.667971 0.000000 16 H 2.225808 3.662682 2.501513 4.398193 1.093113 17 C 3.270760 4.199499 3.670680 2.566243 1.407111 18 H 3.358978 4.432533 4.413632 2.489128 2.234004 19 C 4.039120 4.842860 2.953243 4.473905 1.488763 20 C 4.650972 5.352629 4.455589 2.976689 2.328145 21 O 5.706909 6.292776 5.593847 3.131075 3.536740 22 O 4.712885 5.430334 3.101963 5.616161 2.503233 23 O 4.984990 5.655658 4.107456 4.133937 2.359859 16 17 18 19 20 16 H 0.000000 17 C 2.233453 0.000000 18 H 2.696987 1.092830 0.000000 19 C 2.249163 2.329789 3.347580 0.000000 20 C 3.347928 1.489163 2.249965 2.279206 0.000000 21 O 4.535699 2.503672 2.932719 3.406761 1.220519 22 O 2.930305 3.538233 4.534323 1.220568 3.407286 23 O 3.343405 2.359737 3.341305 1.410966 1.407265 21 22 23 21 O 0.000000 22 O 4.439304 0.000000 23 O 2.232153 2.237630 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 -0.855131 -0.712577 1.431604 2 6 0 -1.315449 -1.359235 0.286629 3 6 0 -1.296377 1.355098 0.309934 4 6 0 -0.844928 0.685189 1.440953 5 1 0 -0.364756 -1.277329 2.239036 6 1 0 -0.343679 1.230487 2.255308 7 6 0 -2.403826 -0.748753 -0.527964 8 1 0 -2.344568 -1.119076 -1.586053 9 1 0 -3.384026 -1.118163 -0.114650 10 6 0 -2.398533 0.773895 -0.509775 11 1 0 -2.349328 1.168414 -1.559460 12 1 0 -3.370800 1.141898 -0.076842 13 1 0 -1.140219 2.442885 0.221242 14 1 0 -1.173417 -2.446025 0.170355 15 6 0 0.278283 0.704031 -1.022845 16 1 0 -0.143704 1.350678 -1.796582 17 6 0 0.279888 -0.703070 -1.027818 18 1 0 -0.136253 -1.346278 -1.807170 19 6 0 1.469202 1.140249 -0.243203 20 6 0 1.468663 -1.138957 -0.243967 21 8 0 1.947557 -2.218842 0.062913 22 8 0 1.949575 2.220461 0.060390 23 8 0 2.160368 -0.001958 0.213389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575325 0.8569982 0.6504063 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5288271991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514769076916E-01 A.U. after 15 cycles Convg = 0.2713D-08 -V/T = 0.9989 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 0.001661197 -0.000769953 -0.000127162 2 6 -0.001511775 -0.000145181 -0.000191566 3 6 0.001094001 0.001932876 -0.001981436 4 6 -0.001761863 -0.001698178 0.000587589 5 1 0.000125859 0.000030908 0.000085778 6 1 -0.000038634 -0.000054236 0.000040378 7 6 0.000112121 0.000133163 0.000064670 8 1 0.000018710 0.000022896 -0.000168067 9 1 0.000008136 -0.000045380 0.000042553 10 6 -0.000395958 0.000346402 0.000495061 11 1 -0.000127291 0.000044403 0.000042004 12 1 -0.000000426 -0.000109822 0.000042999 13 1 0.000694494 0.000241370 0.000037628 14 1 -0.000207336 -0.000110456 0.000141524 15 6 0.000923319 0.000789584 0.000740666 16 1 -0.000148471 -0.000027309 -0.000237415 17 6 0.000343147 0.000187882 0.000503863 18 1 -0.000123510 -0.000183700 -0.000360890 19 6 -0.000667466 -0.000965533 0.000533160 20 6 0.000252437 -0.000823307 -0.000236213 21 8 0.000375063 -0.000560357 0.000155605 22 8 0.000315000 -0.000599464 0.000138894 23 8 -0.000940752 0.002363391 -0.000349624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363391 RMS 0.000710925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002467754 RMS 0.000331876 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 29 30 31 32 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08245 0.00078 0.00387 0.00758 0.00768 Eigenvalues --- 0.01036 0.01087 0.01561 0.01825 0.02089 Eigenvalues --- 0.02248 0.02569 0.02890 0.02972 0.03088 Eigenvalues --- 0.03401 0.03456 0.03513 0.03659 0.03866 Eigenvalues --- 0.03927 0.04190 0.04260 0.04518 0.04967 Eigenvalues --- 0.06165 0.06325 0.06622 0.07482 0.07700 Eigenvalues --- 0.08331 0.09716 0.10098 0.10277 0.11187 Eigenvalues --- 0.11935 0.13028 0.15209 0.15872 0.20752 Eigenvalues --- 0.25625 0.28163 0.29477 0.31706 0.32684 Eigenvalues --- 0.34169 0.36909 0.39354 0.39530 0.39864 Eigenvalues --- 0.40034 0.40089 0.40601 0.40713 0.40915 Eigenvalues --- 0.44205 0.44781 0.45616 0.48950 0.50909 Eigenvalues --- 0.69019 0.95568 0.95776 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.60368 -0.56859 0.16943 0.13155 -0.12846 R18 D30 D67 D1 D69 1 0.12214 0.11815 -0.11191 -0.11064 0.10887 RFO step: Lambda0=8.568461063D-06 Lambda=-1.04516530D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01725825 RMS(Int)= 0.00015076 Iteration 2 RMS(Cart)= 0.00018961 RMS(Int)= 0.00003448 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 -0.00137 0.00000 -0.00008 -0.00006 2.63273 R2 2.64152 0.00040 0.00000 -0.00065 -0.00061 2.64091 R3 2.07987 -0.00007 0.00000 0.00007 0.00007 2.07994 R4 2.81614 0.00041 0.00000 0.00016 0.00013 2.81628 R5 2.08282 0.00005 0.00000 0.00009 0.00009 2.08291 R6 4.09832 0.00039 0.00000 -0.01758 -0.01758 4.08073 R7 2.62651 0.00247 0.00000 0.00967 0.00968 2.63619 R8 2.81846 -0.00077 0.00000 -0.00271 -0.00269 2.81577 R9 2.08345 0.00004 0.00000 -0.00043 -0.00043 2.08302 R10 4.08799 0.00061 0.00000 -0.00352 -0.00353 4.08446 R11 2.08022 0.00004 0.00000 -0.00029 -0.00029 2.07994 R12 2.12138 -0.00002 0.00000 -0.00053 -0.00053 2.12085 R13 2.12801 -0.00002 0.00000 0.00034 0.00034 2.12835 R14 2.87761 0.00034 0.00000 0.00016 0.00015 2.87776 R15 2.12113 -0.00006 0.00000 0.00039 0.00039 2.12153 R16 2.12807 -0.00006 0.00000 -0.00021 -0.00021 2.12786 R17 2.06568 -0.00002 0.00000 -0.00052 -0.00052 2.06516 R18 2.65905 0.00036 0.00000 0.00311 0.00306 2.66212 R19 2.81335 0.00040 0.00000 0.00147 0.00147 2.81483 R20 2.06515 0.00002 0.00000 0.00005 0.00005 2.06520 R21 2.81411 0.00025 0.00000 0.00032 0.00030 2.81441 R22 2.30654 -0.00060 0.00000 0.00006 0.00006 2.30660 R23 2.66634 -0.00125 0.00000 -0.01032 -0.01029 2.65605 R24 2.30645 0.00057 0.00000 0.00015 0.00015 2.30660 R25 2.65935 0.00138 0.00000 0.00716 0.00717 2.66652 A1 2.06239 0.00033 0.00000 0.00144 0.00139 2.06379 A2 2.10825 -0.00024 0.00000 -0.00122 -0.00120 2.10705 A3 2.10011 -0.00008 0.00000 -0.00028 -0.00026 2.09985 A4 2.09484 0.00015 0.00000 -0.00479 -0.00484 2.09000 A5 2.09646 -0.00032 0.00000 -0.00214 -0.00213 2.09433 A6 1.68567 0.00017 0.00000 0.00196 0.00198 1.68765 A7 2.02682 0.00018 0.00000 0.00440 0.00443 2.03125 A8 1.65289 -0.00020 0.00000 0.00576 0.00573 1.65861 A9 1.71085 0.00000 0.00000 -0.00106 -0.00105 1.70980 A10 2.09375 -0.00025 0.00000 0.00079 0.00072 2.09446 A11 2.08864 0.00045 0.00000 0.00843 0.00846 2.09710 A12 1.69094 -0.00025 0.00000 -0.00510 -0.00511 1.68583 A13 2.03190 -0.00012 0.00000 -0.00631 -0.00629 2.02561 A14 1.65291 0.00014 0.00000 -0.00201 -0.00203 1.65088 A15 1.71558 -0.00008 0.00000 -0.00043 -0.00041 1.71517 A16 2.06480 -0.00039 0.00000 -0.00103 -0.00108 2.06371 A17 2.09857 0.00012 0.00000 0.00145 0.00147 2.10004 A18 2.10730 0.00026 0.00000 -0.00077 -0.00075 2.10656 A19 1.91933 0.00007 0.00000 0.00371 0.00376 1.92309 A20 1.87623 -0.00014 0.00000 -0.00334 -0.00327 1.87296 A21 1.98292 0.00018 0.00000 -0.00069 -0.00089 1.98203 A22 1.85842 -0.00001 0.00000 -0.00069 -0.00071 1.85771 A23 1.91871 -0.00015 0.00000 0.00063 0.00070 1.91941 A24 1.90356 0.00004 0.00000 0.00024 0.00028 1.90384 A25 1.98099 0.00004 0.00000 0.00305 0.00290 1.98389 A26 1.92262 -0.00012 0.00000 -0.00395 -0.00389 1.91873 A27 1.87484 0.00003 0.00000 0.00207 0.00210 1.87694 A28 1.91817 0.00009 0.00000 -0.00016 -0.00012 1.91806 A29 1.90536 -0.00008 0.00000 -0.00123 -0.00119 1.90417 A30 1.85721 0.00003 0.00000 0.00011 0.00008 1.85729 A31 1.54784 -0.00012 0.00000 -0.00035 -0.00034 1.54750 A32 1.87965 -0.00013 0.00000 -0.00433 -0.00441 1.87524 A33 1.74310 0.00014 0.00000 0.00344 0.00350 1.74660 A34 2.20123 0.00007 0.00000 -0.00001 0.00000 2.20124 A35 2.10152 0.00016 0.00000 0.00343 0.00344 2.10496 A36 1.86915 -0.00016 0.00000 -0.00243 -0.00245 1.86670 A37 1.87504 0.00016 0.00000 0.00657 0.00649 1.88154 A38 1.54484 -0.00008 0.00000 -0.00045 -0.00042 1.54442 A39 1.75141 -0.00015 0.00000 -0.00943 -0.00940 1.74201 A40 2.20266 -0.00009 0.00000 0.00095 0.00094 2.20360 A41 1.86686 0.00007 0.00000 0.00061 0.00062 1.86748 A42 2.10259 0.00006 0.00000 -0.00030 -0.00031 2.10229 A43 2.35237 0.00018 0.00000 -0.00032 -0.00031 2.35207 A44 1.90088 0.00037 0.00000 0.00362 0.00360 1.90448 A45 2.02991 -0.00055 0.00000 -0.00330 -0.00329 2.02662 A46 2.35258 -0.00018 0.00000 -0.00056 -0.00054 2.35204 A47 1.90387 -0.00042 0.00000 -0.00252 -0.00257 1.90130 A48 2.02671 0.00061 0.00000 0.00307 0.00310 2.02980 A49 1.88400 0.00014 0.00000 0.00077 0.00076 1.88476 D1 -0.58381 0.00014 0.00000 -0.00692 -0.00690 -0.59071 D2 2.95197 0.00006 0.00000 -0.00055 -0.00058 2.95139 D3 1.14972 0.00003 0.00000 0.00002 -0.00002 1.14970 D4 2.72603 0.00011 0.00000 -0.00648 -0.00645 2.71958 D5 -0.02137 0.00004 0.00000 -0.00012 -0.00013 -0.02150 D6 -1.82362 0.00001 0.00000 0.00046 0.00043 -1.82319 D7 0.00212 -0.00003 0.00000 -0.00469 -0.00468 -0.00255 D8 -2.97140 0.00000 0.00000 -0.00224 -0.00223 -2.97362 D9 2.97628 -0.00003 0.00000 -0.00521 -0.00522 2.97106 D10 0.00276 0.00000 0.00000 -0.00277 -0.00277 -0.00001 D11 2.71078 0.00010 0.00000 0.03133 0.03129 2.74207 D12 -1.55596 0.00005 0.00000 0.03061 0.03060 -1.52536 D13 0.55193 0.00011 0.00000 0.02816 0.02813 0.58006 D14 -0.80985 0.00006 0.00000 0.02388 0.02386 -0.78599 D15 1.20660 0.00001 0.00000 0.02316 0.02316 1.22976 D16 -2.96869 0.00007 0.00000 0.02071 0.02069 -2.94800 D17 0.95860 -0.00001 0.00000 0.02647 0.02647 0.98508 D18 2.97505 -0.00006 0.00000 0.02575 0.02578 3.00083 D19 -1.20024 0.00000 0.00000 0.02330 0.02331 -1.17693 D20 -1.01383 -0.00030 0.00000 0.01639 0.01641 -0.99742 D21 3.04106 -0.00021 0.00000 0.01417 0.01418 3.05524 D22 0.93403 -0.00024 0.00000 0.01530 0.01528 0.94931 D23 1.09786 -0.00016 0.00000 0.01289 0.01287 1.11073 D24 -1.13043 -0.00006 0.00000 0.01067 0.01064 -1.11980 D25 3.04572 -0.00009 0.00000 0.01180 0.01174 3.05746 D26 -3.13896 -0.00001 0.00000 0.01838 0.01838 -3.12058 D27 0.91593 0.00008 0.00000 0.01616 0.01615 0.93208 D28 -1.19110 0.00005 0.00000 0.01729 0.01725 -1.17385 D29 0.58592 -0.00005 0.00000 -0.00477 -0.00479 0.58113 D30 -2.72462 -0.00009 0.00000 -0.00700 -0.00702 -2.73165 D31 -2.95967 0.00013 0.00000 0.00195 0.00198 -2.95770 D32 0.01297 0.00009 0.00000 -0.00028 -0.00026 0.01271 D33 -1.15059 -0.00001 0.00000 0.00051 0.00053 -1.15007 D34 1.82205 -0.00005 0.00000 -0.00172 -0.00171 1.82034 D35 -0.56673 0.00021 0.00000 0.02565 0.02564 -0.54109 D36 -2.72599 0.00015 0.00000 0.02666 0.02667 -2.69933 D37 1.54125 0.00016 0.00000 0.02745 0.02743 1.56868 D38 2.96616 -0.00010 0.00000 0.01589 0.01590 2.98207 D39 0.80690 -0.00015 0.00000 0.01690 0.01693 0.82382 D40 -1.20905 -0.00015 0.00000 0.01769 0.01769 -1.19135 D41 1.19141 -0.00005 0.00000 0.01861 0.01859 1.21000 D42 -0.96785 -0.00011 0.00000 0.01962 0.01961 -0.94824 D43 -2.98379 -0.00010 0.00000 0.02041 0.02037 -2.96342 D44 -3.06044 -0.00020 0.00000 0.01574 0.01571 -3.04473 D45 0.99385 -0.00020 0.00000 0.01682 0.01678 1.01063 D46 -0.95457 -0.00005 0.00000 0.01943 0.01942 -0.93515 D47 1.11129 0.00007 0.00000 0.01618 0.01620 1.12749 D48 -1.11760 0.00007 0.00000 0.01727 0.01727 -1.10033 D49 -3.06602 0.00022 0.00000 0.01987 0.01991 -3.04611 D50 -0.94106 0.00018 0.00000 0.02313 0.02313 -0.91793 D51 3.11323 0.00018 0.00000 0.02422 0.02421 3.13743 D52 1.16481 0.00033 0.00000 0.02682 0.02684 1.19165 D53 0.00957 0.00008 0.00000 -0.03442 -0.03444 -0.02488 D54 2.17125 0.00002 0.00000 -0.03750 -0.03752 2.13373 D55 -2.08113 0.00006 0.00000 -0.03817 -0.03817 -2.11930 D56 -2.14962 -0.00003 0.00000 -0.03927 -0.03927 -2.18889 D57 0.01206 -0.00009 0.00000 -0.04234 -0.04234 -0.03028 D58 2.04287 -0.00005 0.00000 -0.04302 -0.04299 1.99987 D59 2.10202 0.00004 0.00000 -0.03893 -0.03897 2.06306 D60 -2.01948 -0.00001 0.00000 -0.04201 -0.04204 -2.06152 D61 0.01133 0.00003 0.00000 -0.04269 -0.04269 -0.03137 D62 0.01198 -0.00021 0.00000 -0.02012 -0.02017 -0.00819 D63 1.78017 -0.00023 0.00000 -0.01495 -0.01500 1.76517 D64 -1.85579 -0.00013 0.00000 -0.01247 -0.01252 -1.86831 D65 -1.76327 0.00003 0.00000 -0.01615 -0.01614 -1.77941 D66 0.00493 0.00000 0.00000 -0.01098 -0.01098 -0.00605 D67 2.65216 0.00010 0.00000 -0.00850 -0.00850 2.64366 D68 1.87326 -0.00017 0.00000 -0.01908 -0.01908 1.85417 D69 -2.64173 -0.00019 0.00000 -0.01391 -0.01392 -2.65565 D70 0.00549 -0.00009 0.00000 -0.01143 -0.01143 -0.00594 D71 -1.19924 -0.00011 0.00000 0.00214 0.00209 -1.19715 D72 1.95029 -0.00007 0.00000 0.00222 0.00215 1.95244 D73 0.44676 -0.00013 0.00000 0.00455 0.00456 0.45132 D74 -2.68690 -0.00009 0.00000 0.00463 0.00463 -2.68228 D75 3.12733 0.00003 0.00000 0.00624 0.00627 3.13360 D76 -0.00633 0.00006 0.00000 0.00632 0.00633 0.00000 D77 1.19222 -0.00002 0.00000 0.01125 0.01130 1.20352 D78 -1.95715 -0.00004 0.00000 0.00941 0.00946 -1.94769 D79 -3.13676 0.00012 0.00000 0.01483 0.01481 -3.12195 D80 -0.00295 0.00009 0.00000 0.01299 0.01298 0.01003 D81 -0.45547 0.00016 0.00000 0.01754 0.01753 -0.43794 D82 2.67835 0.00013 0.00000 0.01570 0.01569 2.69403 D83 0.00445 -0.00001 0.00000 0.00186 0.00185 0.00630 D84 -3.13086 0.00002 0.00000 0.00192 0.00189 -3.12897 D85 -0.00103 -0.00005 0.00000 -0.00899 -0.00898 -0.01001 D86 3.13441 -0.00007 0.00000 -0.01046 -0.01045 3.12397 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.075945 0.001800 NO RMS Displacement 0.017251 0.001200 NO Predicted change in Energy=-4.977710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362150 0.970618 -0.146125 2 6 0 0.994562 0.741119 -0.364319 3 6 0 0.071147 3.286988 -0.582958 4 6 0 -0.838202 2.279608 -0.259965 5 1 0 -1.008204 0.177985 0.261046 6 1 0 -1.862695 2.527833 0.056640 7 6 0 1.730377 1.558307 -1.370204 8 1 0 2.829219 1.556121 -1.141918 9 1 0 1.611062 1.049144 -2.367708 10 6 0 1.224454 2.990557 -1.478635 11 1 0 2.062839 3.708470 -1.273487 12 1 0 0.891149 3.184503 -2.536558 13 1 0 -0.227066 4.345781 -0.511810 14 1 0 1.436051 -0.236206 -0.109700 15 6 0 1.230616 3.167505 1.237211 16 1 0 1.799795 4.037942 0.901548 17 6 0 1.715157 1.848999 1.343455 18 1 0 2.725359 1.510116 1.100598 19 6 0 0.145751 3.314294 2.247288 20 6 0 0.935507 1.184393 2.424440 21 8 0 0.947380 0.076140 2.935810 22 8 0 -0.594816 4.223022 2.587354 23 8 0 -0.006855 2.100143 2.938690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393179 0.000000 3 C 2.396694 2.716974 0.000000 4 C 1.397511 2.395175 1.395012 0.000000 5 H 1.100654 2.172388 3.397535 2.171905 0.000000 6 H 2.172019 3.396096 2.173741 1.100654 2.508729 7 C 2.494477 1.490310 2.522130 2.889724 3.473627 8 H 3.394003 2.152871 3.303830 3.840736 4.312004 9 H 2.972400 2.118613 3.250325 3.457675 3.811799 10 C 2.893622 2.520817 1.490042 2.499032 3.990214 11 H 3.827185 3.282220 2.149723 3.388940 4.924471 12 H 3.490876 3.271000 2.121193 2.998728 4.524740 13 H 3.397601 3.808899 1.102286 2.169328 4.310220 14 H 2.165936 1.102228 3.807864 3.394720 2.506668 15 C 3.045790 2.916842 2.161402 2.703684 3.860368 16 H 3.896165 3.622134 2.399148 3.376371 4.816053 17 C 2.702889 2.159432 2.912327 3.045656 3.373513 18 H 3.373143 2.394368 3.610606 3.891301 4.052026 19 C 3.388098 3.763270 2.831361 2.885317 3.887570 20 C 2.887459 2.824386 3.769943 3.398759 3.077522 21 O 3.466019 3.366790 4.843455 4.272768 3.314973 22 O 4.254900 4.833439 3.372024 3.455911 4.684541 23 O 3.304262 3.709400 3.717082 3.309795 3.444876 6 7 8 9 10 6 H 0.000000 7 C 3.985729 0.000000 8 H 4.939112 1.122307 0.000000 9 H 4.486755 1.126276 1.800970 0.000000 10 C 3.478746 1.522844 2.178590 2.170023 0.000000 11 H 4.309635 2.177863 2.288505 2.910917 1.122663 12 H 3.839212 2.170069 2.890115 2.259766 1.126015 13 H 2.510647 3.512611 4.185703 4.206053 2.208686 14 H 4.306890 2.212639 2.493757 2.604102 3.511517 15 C 3.372166 3.104495 3.288212 4.198527 2.721611 16 H 4.050695 3.363669 3.375633 4.433573 2.663326 17 C 3.862348 2.729227 2.739341 3.797807 3.083526 18 H 4.814129 2.664053 2.245391 3.671962 3.331196 19 C 3.074299 4.322127 4.666786 5.345674 3.892417 20 C 3.904003 3.894991 4.055026 4.841420 4.310419 21 O 4.711363 4.620786 4.728586 5.432726 5.296973 22 O 3.299348 5.307494 5.722223 6.284269 4.621794 23 O 3.454458 4.677406 4.999064 5.646248 4.671373 11 12 13 14 15 11 H 0.000000 12 H 1.800763 0.000000 13 H 2.495993 2.588161 0.000000 14 H 4.160256 4.229397 4.891037 0.000000 15 C 2.699785 3.789045 2.563639 3.666281 0.000000 16 H 2.215518 3.657126 2.490083 4.407184 1.092838 17 C 3.229071 4.185339 3.667172 2.556881 1.408731 18 H 3.302722 4.404180 4.399735 2.485313 2.236036 19 C 4.028207 4.843309 2.969103 4.452675 1.489542 20 C 4.616980 5.349197 4.468502 2.947968 2.330093 21 O 5.670648 6.293798 5.612062 3.100241 3.538643 22 O 4.715292 5.435171 3.123320 5.593141 2.503838 23 O 4.961128 5.653370 4.122782 4.102827 2.359159 16 17 18 19 20 16 H 0.000000 17 C 2.234707 0.000000 18 H 2.699295 1.092854 0.000000 19 C 2.251787 2.329600 3.350274 0.000000 20 C 3.347975 1.489323 2.249939 2.278503 0.000000 21 O 4.534391 2.503618 2.930103 3.406217 1.220600 22 O 2.934341 3.538254 4.538046 1.220602 3.406126 23 O 3.342005 2.360757 3.345401 1.405522 1.411062 21 22 23 21 O 0.000000 22 O 4.438064 0.000000 23 O 2.237668 2.230639 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 -0.838301 -0.689426 1.438713 2 6 0 -1.298640 -1.355802 0.305144 3 6 0 -1.304960 1.361117 0.289085 4 6 0 -0.842724 0.708062 1.431851 5 1 0 -0.336412 -1.239386 2.249324 6 1 0 -0.344416 1.269300 2.236923 7 6 0 -2.405137 -0.766539 -0.500744 8 1 0 -2.376316 -1.166556 -1.548947 9 1 0 -3.374139 -1.122413 -0.050316 10 6 0 -2.396775 0.756095 -0.524620 11 1 0 -2.331792 1.121243 -1.584251 12 1 0 -3.374868 1.136386 -0.116425 13 1 0 -1.163416 2.448549 0.177321 14 1 0 -1.143783 -2.442378 0.203756 15 6 0 0.277198 0.704494 -1.028976 16 1 0 -0.139289 1.348121 -1.807807 17 6 0 0.272472 -0.704224 -1.025344 18 1 0 -0.152311 -1.351121 -1.796975 19 6 0 1.466770 1.136887 -0.243678 20 6 0 1.463319 -1.141613 -0.245179 21 8 0 1.945034 -2.222389 0.054386 22 8 0 1.949076 2.215667 0.062072 23 8 0 2.153066 -0.000284 0.216028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581735 0.8597787 0.6518194 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7613973766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514676563427E-01 A.U. after 14 cycles Convg = 0.4217D-08 -V/T = 0.9989 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 -0.000710676 0.000760523 -0.000043420 2 6 0.000007233 0.000432373 0.000288389 3 6 -0.000883581 -0.001842856 0.000946298 4 6 0.001349153 0.000877044 -0.000495260 5 1 -0.000007277 0.000032795 0.000016325 6 1 0.000053268 0.000018279 -0.000153777 7 6 0.000001509 -0.000158539 -0.000242792 8 1 -0.000043951 0.000047051 0.000148928 9 1 0.000099858 0.000072002 -0.000071089 10 6 0.000330287 0.000042686 -0.000446487 11 1 0.000074577 0.000019269 -0.000213750 12 1 -0.000031288 -0.000093106 -0.000040595 13 1 -0.000330008 -0.000157392 0.000300073 14 1 0.000015279 -0.000107987 -0.000148733 15 6 -0.000364486 -0.000052441 -0.000444166 16 1 -0.000032771 0.000107657 0.000159885 17 6 0.000043391 -0.000511081 0.000241345 18 1 0.000214926 0.000281699 0.000146030 19 6 0.000391089 0.001720636 -0.000878106 20 6 -0.000481319 0.000452260 0.000246906 21 8 -0.000261523 0.000692168 -0.000066880 22 8 -0.000231229 0.000927564 -0.000037204 23 8 0.000797540 -0.003560603 0.000788082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560603 RMS 0.000666764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002486869 RMS 0.000327747 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 28 29 30 31 32 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08077 -0.00148 0.00383 0.00707 0.00886 Eigenvalues --- 0.01051 0.01135 0.01531 0.01853 0.02108 Eigenvalues --- 0.02280 0.02557 0.02904 0.02990 0.03113 Eigenvalues --- 0.03410 0.03485 0.03573 0.03670 0.03862 Eigenvalues --- 0.03930 0.04190 0.04295 0.04531 0.05072 Eigenvalues --- 0.06163 0.06332 0.06640 0.07491 0.07730 Eigenvalues --- 0.08357 0.09709 0.10123 0.10291 0.11200 Eigenvalues --- 0.11919 0.13036 0.15210 0.15870 0.20751 Eigenvalues --- 0.26048 0.28216 0.29515 0.31863 0.32783 Eigenvalues --- 0.34190 0.36923 0.39364 0.39541 0.39863 Eigenvalues --- 0.40036 0.40096 0.40604 0.40719 0.40919 Eigenvalues --- 0.44242 0.44826 0.45641 0.49016 0.50951 Eigenvalues --- 0.69119 0.95623 0.95837 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.60986 -0.56747 0.16658 0.13250 -0.12437 R18 D30 D67 D13 D69 1 0.12167 0.11686 -0.11209 0.10620 0.10578 RFO step: Lambda0=8.187424038D-08 Lambda=-1.49120101D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07646812 RMS(Int)= 0.00257702 Iteration 2 RMS(Cart)= 0.00351983 RMS(Int)= 0.00073152 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00073151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00028 0.00000 -0.00088 -0.00092 2.63181 R2 2.64091 -0.00068 0.00000 -0.00465 -0.00423 2.63668 R3 2.07994 -0.00001 0.00000 -0.00078 -0.00078 2.07915 R4 2.81628 0.00002 0.00000 -0.00135 -0.00132 2.81495 R5 2.08291 0.00007 0.00000 0.00064 0.00064 2.08355 R6 4.08073 0.00010 0.00000 0.01074 0.01045 4.09119 R7 2.63619 -0.00181 0.00000 -0.02304 -0.02261 2.61358 R8 2.81577 0.00057 0.00000 0.00997 0.00987 2.82564 R9 2.08302 -0.00004 0.00000 0.00107 0.00107 2.08408 R10 4.08446 -0.00007 0.00000 0.00148 0.00152 4.08598 R11 2.07994 -0.00009 0.00000 0.00050 0.00050 2.08044 R12 2.12085 -0.00001 0.00000 -0.00178 -0.00178 2.11908 R13 2.12835 0.00002 0.00000 0.00149 0.00149 2.12985 R14 2.87776 -0.00031 0.00000 0.00058 0.00057 2.87833 R15 2.12153 0.00003 0.00000 -0.00024 -0.00024 2.12128 R16 2.12786 0.00003 0.00000 -0.00048 -0.00048 2.12738 R17 2.06516 0.00002 0.00000 0.00140 0.00140 2.06656 R18 2.66212 0.00019 0.00000 0.00108 0.00038 2.66249 R19 2.81483 -0.00006 0.00000 0.00023 0.00000 2.81483 R20 2.06520 0.00008 0.00000 0.00063 0.00063 2.06582 R21 2.81441 0.00002 0.00000 -0.00456 -0.00455 2.80986 R22 2.30660 0.00082 0.00000 -0.00019 -0.00019 2.30642 R23 2.65605 0.00249 0.00000 0.03715 0.03738 2.69344 R24 2.30660 -0.00066 0.00000 0.00055 0.00055 2.30715 R25 2.66652 -0.00138 0.00000 -0.02050 -0.02012 2.64640 A1 2.06379 -0.00017 0.00000 -0.00944 -0.01042 2.05337 A2 2.10705 0.00011 0.00000 0.00540 0.00589 2.11293 A3 2.09985 0.00006 0.00000 0.00468 0.00517 2.10502 A4 2.09000 -0.00009 0.00000 -0.01656 -0.01768 2.07232 A5 2.09433 0.00020 0.00000 0.00332 0.00379 2.09812 A6 1.68765 -0.00009 0.00000 0.03062 0.03054 1.71819 A7 2.03125 -0.00016 0.00000 0.00764 0.00824 2.03949 A8 1.65861 0.00030 0.00000 0.00826 0.00770 1.66631 A9 1.70980 -0.00008 0.00000 -0.02551 -0.02470 1.68510 A10 2.09446 0.00018 0.00000 0.02174 0.02131 2.11577 A11 2.09710 -0.00029 0.00000 -0.01806 -0.01822 2.07888 A12 1.68583 0.00010 0.00000 0.00226 0.00203 1.68786 A13 2.02561 0.00006 0.00000 0.00378 0.00428 2.02989 A14 1.65088 0.00018 0.00000 -0.00112 -0.00225 1.64863 A15 1.71517 -0.00014 0.00000 -0.01999 -0.01920 1.69597 A16 2.06371 0.00034 0.00000 0.00123 0.00070 2.06442 A17 2.10004 -0.00012 0.00000 0.00011 0.00035 2.10039 A18 2.10656 -0.00022 0.00000 -0.00111 -0.00085 2.10571 A19 1.92309 -0.00002 0.00000 0.00677 0.00814 1.93123 A20 1.87296 0.00013 0.00000 -0.00558 -0.00508 1.86788 A21 1.98203 -0.00013 0.00000 -0.00308 -0.00618 1.97585 A22 1.85771 0.00000 0.00000 0.00187 0.00142 1.85914 A23 1.91941 0.00009 0.00000 0.00217 0.00253 1.92193 A24 1.90384 -0.00007 0.00000 -0.00215 -0.00070 1.90314 A25 1.98389 -0.00024 0.00000 -0.01379 -0.01659 1.96731 A26 1.91873 0.00017 0.00000 0.00328 0.00383 1.92256 A27 1.87694 0.00008 0.00000 0.00508 0.00624 1.88318 A28 1.91806 0.00004 0.00000 0.00564 0.00627 1.92432 A29 1.90417 0.00002 0.00000 0.00179 0.00284 1.90701 A30 1.85729 -0.00006 0.00000 -0.00128 -0.00173 1.85556 A31 1.54750 0.00009 0.00000 -0.01080 -0.00937 1.53813 A32 1.87524 -0.00005 0.00000 -0.02073 -0.02301 1.85223 A33 1.74660 0.00004 0.00000 0.05024 0.05105 1.79766 A34 2.20124 0.00006 0.00000 0.00950 0.00912 2.21036 A35 2.10496 -0.00017 0.00000 -0.01771 -0.01780 2.08716 A36 1.86670 0.00006 0.00000 0.00051 0.00102 1.86772 A37 1.88154 -0.00026 0.00000 0.00987 0.00724 1.88878 A38 1.54442 0.00020 0.00000 0.03347 0.03442 1.57884 A39 1.74201 0.00005 0.00000 -0.04119 -0.03937 1.70265 A40 2.20360 -0.00004 0.00000 -0.02250 -0.02246 2.18115 A41 1.86748 0.00011 0.00000 0.00344 0.00333 1.87081 A42 2.10229 -0.00008 0.00000 0.01573 0.01598 2.11826 A43 2.35207 -0.00031 0.00000 -0.00050 -0.00022 2.35185 A44 1.90448 -0.00049 0.00000 -0.00908 -0.00965 1.89483 A45 2.02662 0.00080 0.00000 0.00961 0.00989 2.03651 A46 2.35204 0.00015 0.00000 -0.00025 -0.00014 2.35190 A47 1.90130 0.00049 0.00000 0.00696 0.00674 1.90804 A48 2.02980 -0.00064 0.00000 -0.00671 -0.00659 2.02321 A49 1.88476 -0.00017 0.00000 -0.00178 -0.00179 1.88297 D1 -0.59071 -0.00012 0.00000 -0.04169 -0.04103 -0.63174 D2 2.95139 0.00006 0.00000 -0.02756 -0.02729 2.92411 D3 1.14970 0.00016 0.00000 -0.01724 -0.01809 1.13161 D4 2.71958 -0.00014 0.00000 -0.04646 -0.04581 2.67378 D5 -0.02150 0.00004 0.00000 -0.03233 -0.03207 -0.05357 D6 -1.82319 0.00014 0.00000 -0.02201 -0.02287 -1.84607 D7 -0.00255 -0.00001 0.00000 -0.01348 -0.01357 -0.01612 D8 -2.97362 -0.00004 0.00000 -0.01488 -0.01482 -2.98844 D9 2.97106 0.00001 0.00000 -0.00865 -0.00873 2.96234 D10 -0.00001 -0.00002 0.00000 -0.01005 -0.00998 -0.00999 D11 2.74207 -0.00003 0.00000 0.12761 0.12725 2.86932 D12 -1.52536 0.00004 0.00000 0.13026 0.13033 -1.39503 D13 0.58006 -0.00003 0.00000 0.12179 0.12221 0.70227 D14 -0.78599 -0.00012 0.00000 0.11327 0.11323 -0.67276 D15 1.22976 -0.00005 0.00000 0.11591 0.11631 1.34607 D16 -2.94800 -0.00012 0.00000 0.10745 0.10819 -2.83982 D17 0.98508 -0.00008 0.00000 0.09016 0.09083 1.07591 D18 3.00083 -0.00002 0.00000 0.09281 0.09391 3.09474 D19 -1.17693 -0.00009 0.00000 0.08434 0.08578 -1.09115 D20 -0.99742 0.00020 0.00000 0.09847 0.09899 -0.89843 D21 3.05524 0.00022 0.00000 0.10754 0.10760 -3.12035 D22 0.94931 0.00026 0.00000 0.08829 0.08865 1.03795 D23 1.11073 0.00015 0.00000 0.08839 0.08809 1.19883 D24 -1.11980 0.00017 0.00000 0.09747 0.09671 -1.02309 D25 3.05746 0.00021 0.00000 0.07822 0.07776 3.13521 D26 -3.12058 0.00003 0.00000 0.09350 0.09378 -3.02680 D27 0.93208 0.00006 0.00000 0.10258 0.10240 1.03447 D28 -1.17385 0.00009 0.00000 0.08333 0.08344 -1.09041 D29 0.58113 0.00018 0.00000 -0.00629 -0.00673 0.57440 D30 -2.73165 0.00022 0.00000 -0.00475 -0.00535 -2.73699 D31 -2.95770 0.00005 0.00000 0.01604 0.01601 -2.94169 D32 0.01271 0.00008 0.00000 0.01757 0.01739 0.03010 D33 -1.15007 -0.00014 0.00000 -0.01091 -0.00990 -1.15997 D34 1.82034 -0.00010 0.00000 -0.00938 -0.00852 1.81183 D35 -0.54109 -0.00016 0.00000 0.08943 0.08938 -0.45170 D36 -2.69933 -0.00017 0.00000 0.08955 0.09029 -2.60904 D37 1.56868 -0.00023 0.00000 0.08655 0.08685 1.65553 D38 2.98207 0.00005 0.00000 0.07303 0.07236 3.05442 D39 0.82382 0.00004 0.00000 0.07315 0.07327 0.89709 D40 -1.19135 -0.00002 0.00000 0.07015 0.06982 -1.12153 D41 1.21000 0.00011 0.00000 0.09547 0.09443 1.30443 D42 -0.94824 0.00010 0.00000 0.09559 0.09534 -0.85290 D43 -2.96342 0.00004 0.00000 0.09258 0.09189 -2.87153 D44 -3.04473 0.00020 0.00000 0.09720 0.09714 -2.94758 D45 1.01063 0.00011 0.00000 0.09555 0.09537 1.10600 D46 -0.93515 0.00004 0.00000 0.08104 0.08131 -0.85384 D47 1.12749 -0.00004 0.00000 0.07486 0.07549 1.20298 D48 -1.10033 -0.00013 0.00000 0.07321 0.07371 -1.02662 D49 -3.04611 -0.00019 0.00000 0.05870 0.05965 -2.98646 D50 -0.91793 -0.00011 0.00000 0.07452 0.07460 -0.84333 D51 3.13743 -0.00020 0.00000 0.07287 0.07282 -3.07293 D52 1.19165 -0.00027 0.00000 0.05836 0.05876 1.25041 D53 -0.02488 -0.00003 0.00000 -0.13924 -0.13851 -0.16338 D54 2.13373 0.00005 0.00000 -0.14063 -0.14076 1.99297 D55 -2.11930 0.00000 0.00000 -0.13796 -0.13763 -2.25693 D56 -2.18889 0.00001 0.00000 -0.14755 -0.14661 -2.33550 D57 -0.03028 0.00010 0.00000 -0.14895 -0.14886 -0.17914 D58 1.99987 0.00005 0.00000 -0.14627 -0.14573 1.85414 D59 2.06306 0.00001 0.00000 -0.14980 -0.14936 1.91370 D60 -2.06152 0.00009 0.00000 -0.15119 -0.15161 -2.21313 D61 -0.03137 0.00004 0.00000 -0.14852 -0.14848 -0.17984 D62 -0.00819 0.00006 0.00000 -0.10828 -0.10740 -0.11559 D63 1.76517 0.00009 0.00000 -0.06651 -0.06702 1.69815 D64 -1.86831 0.00007 0.00000 -0.06733 -0.06735 -1.93566 D65 -1.77941 -0.00005 0.00000 -0.08167 -0.08053 -1.85994 D66 -0.00605 -0.00002 0.00000 -0.03990 -0.04015 -0.04620 D67 2.64366 -0.00004 0.00000 -0.04072 -0.04049 2.60317 D68 1.85417 0.00011 0.00000 -0.06003 -0.05916 1.79501 D69 -2.65565 0.00014 0.00000 -0.01827 -0.01878 -2.67443 D70 -0.00594 0.00012 0.00000 -0.01908 -0.01912 -0.02506 D71 -1.19715 -0.00009 0.00000 0.02948 0.02833 -1.16882 D72 1.95244 -0.00011 0.00000 0.02477 0.02323 1.97567 D73 0.45132 0.00001 0.00000 0.04323 0.04330 0.49462 D74 -2.68228 -0.00001 0.00000 0.03852 0.03821 -2.64407 D75 3.13360 -0.00007 0.00000 0.03187 0.03235 -3.11724 D76 0.00000 -0.00009 0.00000 0.02716 0.02725 0.02726 D77 1.20352 0.00016 0.00000 0.00993 0.01134 1.21487 D78 -1.94769 0.00012 0.00000 0.00994 0.01151 -1.93618 D79 -3.12195 -0.00007 0.00000 0.00527 0.00469 -3.11727 D80 0.01003 -0.00011 0.00000 0.00528 0.00485 0.01487 D81 -0.43794 -0.00008 0.00000 -0.00816 -0.00847 -0.44641 D82 2.69403 -0.00012 0.00000 -0.00815 -0.00830 2.68573 D83 0.00630 0.00002 0.00000 -0.02383 -0.02424 -0.01794 D84 -3.12897 0.00001 0.00000 -0.02752 -0.02826 3.12596 D85 -0.01001 0.00005 0.00000 0.01184 0.01238 0.00237 D86 3.12397 0.00003 0.00000 0.01187 0.01253 3.13650 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.302566 0.001800 NO RMS Displacement 0.076623 0.001200 NO Predicted change in Energy=-5.592790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392271 0.994991 -0.143983 2 6 0 0.965318 0.746821 -0.330949 3 6 0 0.091475 3.282490 -0.614730 4 6 0 -0.838388 2.307496 -0.302395 5 1 0 -1.059432 0.222178 0.266118 6 1 0 -1.868276 2.581955 -0.026666 7 6 0 1.693648 1.506439 -1.385203 8 1 0 2.802245 1.421048 -1.239655 9 1 0 1.460531 1.010245 -2.369950 10 6 0 1.286242 2.972252 -1.458593 11 1 0 2.147564 3.630110 -1.166304 12 1 0 1.034950 3.234998 -2.524027 13 1 0 -0.203514 4.343561 -0.556515 14 1 0 1.400877 -0.217528 -0.021161 15 6 0 1.178872 3.201790 1.252405 16 1 0 1.696143 4.116387 0.949326 17 6 0 1.732187 1.908228 1.327396 18 1 0 2.756375 1.647660 1.047752 19 6 0 0.096830 3.272836 2.273616 20 6 0 1.020149 1.188157 2.416161 21 8 0 1.107491 0.075661 2.911441 22 8 0 -0.704586 4.126344 2.618408 23 8 0 0.046006 2.029266 2.968199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392693 0.000000 3 C 2.385008 2.696990 0.000000 4 C 1.395272 2.385346 1.383045 0.000000 5 H 1.100240 2.175167 3.386147 2.172698 0.000000 6 H 2.170439 3.389625 2.162682 1.100919 2.511672 7 C 2.480577 1.489609 2.512956 2.867991 3.457692 8 H 3.403961 2.157459 3.347203 3.862441 4.314764 9 H 2.896211 2.114747 3.180914 3.353010 3.730968 10 C 2.907776 2.515376 1.495266 2.508535 4.004962 11 H 3.799967 3.226279 2.156983 3.378099 4.893940 12 H 3.566398 3.317449 2.130215 3.050460 4.609602 13 H 3.379161 3.788612 1.102850 2.147837 4.288953 14 H 2.168102 1.102565 3.783779 3.386613 2.515748 15 C 3.047680 2.929076 2.162207 2.699353 3.854978 16 H 3.911509 3.677932 2.390944 3.356000 4.819214 17 C 2.740854 2.164962 2.890050 3.069771 3.429608 18 H 3.429312 2.433149 3.540934 3.896230 4.147690 19 C 3.357467 3.730788 2.888367 2.905572 3.830601 20 C 2.930287 2.782876 3.799338 3.478164 3.143319 21 O 3.525631 3.314176 4.873389 4.369928 3.422682 22 O 4.187328 4.786279 3.434965 3.443429 4.571837 23 O 3.308699 3.657072 3.796053 3.399463 3.433482 6 7 8 9 10 6 H 0.000000 7 C 3.961017 0.000000 8 H 4.963145 1.121367 0.000000 9 H 4.363738 1.127066 1.801810 0.000000 10 C 3.486220 1.523146 2.180007 2.170351 0.000000 11 H 4.303995 2.182644 2.305198 2.963861 1.122535 12 H 3.884842 2.172261 2.839604 2.270327 1.125759 13 H 2.481014 3.512151 4.247628 4.143500 2.216665 14 H 4.304009 2.217744 2.476589 2.651000 3.500578 15 C 3.362340 3.177450 3.466518 4.243072 2.722816 16 H 4.001515 3.501694 3.644166 4.552057 2.697246 17 C 3.905218 2.742465 2.823494 3.814517 3.015418 18 H 4.838872 2.658685 2.299062 3.710283 3.193368 19 C 3.103265 4.365426 4.805358 5.342444 3.928668 20 C 4.031510 3.873665 4.073708 4.809621 4.274052 21 O 4.875363 4.566384 4.681224 5.375052 5.245892 22 O 3.276542 5.352040 5.873767 6.267498 4.681588 23 O 3.597104 4.684035 5.066835 5.615615 4.692962 11 12 13 14 15 11 H 0.000000 12 H 1.799288 0.000000 13 H 2.531486 2.575618 0.000000 14 H 4.083284 4.279974 4.864587 0.000000 15 C 2.640450 3.779320 2.546924 3.655542 0.000000 16 H 2.217236 3.643928 2.434720 4.451050 1.093578 17 C 3.058750 4.132786 3.636881 2.539136 1.408930 18 H 3.033612 4.270896 4.313061 2.541432 2.223897 19 C 4.020722 4.888649 3.040773 4.375977 1.489542 20 C 4.479761 5.347452 4.504523 2.839268 2.331145 21 O 5.508526 6.287367 5.653354 2.961788 3.539799 22 O 4.764982 5.501375 3.221551 5.501775 2.503633 23 O 4.906461 5.709322 4.223959 3.977440 2.366885 16 17 18 19 20 16 H 0.000000 17 C 2.240580 0.000000 18 H 2.688567 1.093187 0.000000 19 C 2.241233 2.330640 3.349197 0.000000 20 C 3.344115 1.486914 2.257913 2.284452 0.000000 21 O 4.530328 2.501549 2.943355 3.413236 1.220892 22 O 2.923942 3.539014 4.537520 1.220502 3.412998 23 O 3.339891 2.355864 3.343628 1.425305 1.400416 21 22 23 21 O 0.000000 22 O 4.447193 0.000000 23 O 2.224083 2.254657 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 -0.835956 -0.572653 1.487066 2 6 0 -1.251569 -1.322739 0.389692 3 6 0 -1.354233 1.365419 0.197288 4 6 0 -0.901496 0.817233 1.383598 5 1 0 -0.328650 -1.047619 2.340046 6 1 0 -0.453207 1.454587 2.161312 7 6 0 -2.404249 -0.833441 -0.417063 8 1 0 -2.448295 -1.362120 -1.405001 9 1 0 -3.341554 -1.117635 0.140585 10 6 0 -2.390680 0.674680 -0.630045 11 1 0 -2.239681 0.912363 -1.716686 12 1 0 -3.395466 1.098332 -0.350300 13 1 0 -1.234653 2.448394 0.026571 14 1 0 -1.030919 -2.401836 0.339570 15 6 0 0.302271 0.714107 -1.030282 16 1 0 -0.072650 1.369742 -1.821162 17 6 0 0.267775 -0.694353 -1.018777 18 1 0 -0.183249 -1.316435 -1.796369 19 6 0 1.491727 1.127434 -0.234613 20 6 0 1.452199 -1.156638 -0.247839 21 8 0 1.912508 -2.247915 0.048485 22 8 0 1.976516 2.198596 0.092828 23 8 0 2.170175 -0.044691 0.209598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557979 0.8550497 0.6500522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3791816888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503727645934E-01 A.U. after 15 cycles Convg = 0.5758D-08 -V/T = 0.9989 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 -0.000232901 -0.002893587 0.001610340 2 6 0.002549335 -0.002282465 0.000364143 3 6 0.007920818 0.011438027 -0.003038353 4 6 -0.007673082 -0.005655558 0.001485466 5 1 0.000133299 0.000094643 0.000568326 6 1 -0.000363834 -0.000169036 0.000139479 7 6 0.001550944 0.000848930 -0.000847561 8 1 0.000036949 0.000264569 0.000644430 9 1 0.000448567 0.000177670 0.000069085 10 6 -0.003609165 -0.000553729 0.001637683 11 1 -0.000275541 -0.000221247 0.000146824 12 1 -0.000261814 -0.000374777 0.000393619 13 1 0.000837946 0.000795991 -0.001269001 14 1 -0.000238832 -0.000198817 -0.000917457 15 6 -0.000532162 -0.000656421 0.000813606 16 1 0.000380595 -0.000623541 -0.000617276 17 6 0.000763156 0.002144069 -0.000926488 18 1 -0.000787126 -0.001637137 -0.000412114 19 6 -0.001039884 -0.007503200 0.003713513 20 6 0.002002615 -0.001632548 -0.000474017 21 8 0.001173433 -0.002415497 -0.000017423 22 8 0.002297652 -0.004135122 0.000761279 23 8 -0.005080970 0.015188783 -0.003828103 ------------------------------------------------------------------- Cartesian Forces: Max 0.015188783 RMS 0.003264755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011222083 RMS 0.001584799 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08158 0.00058 0.00323 0.00418 0.00885 Eigenvalues --- 0.01050 0.01143 0.01555 0.01869 0.02101 Eigenvalues --- 0.02286 0.02564 0.02905 0.03022 0.03117 Eigenvalues --- 0.03424 0.03474 0.03593 0.03724 0.03869 Eigenvalues --- 0.03981 0.04133 0.04388 0.04503 0.05252 Eigenvalues --- 0.06188 0.06366 0.06700 0.07499 0.07732 Eigenvalues --- 0.08440 0.09719 0.10062 0.10292 0.11209 Eigenvalues --- 0.11870 0.13060 0.15213 0.15798 0.20785 Eigenvalues --- 0.26814 0.28553 0.29625 0.32336 0.32923 Eigenvalues --- 0.34371 0.36869 0.39384 0.39569 0.39862 Eigenvalues --- 0.40041 0.40104 0.40606 0.40723 0.40919 Eigenvalues --- 0.44346 0.44752 0.45694 0.49019 0.51295 Eigenvalues --- 0.69466 0.95639 0.96069 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.60227 -0.56872 0.16671 0.12840 -0.12022 R18 D30 D69 D67 D1 1 0.11967 0.11793 0.11746 -0.11520 -0.11028 RFO step: Lambda0=9.604810591D-06 Lambda=-1.73053126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03742563 RMS(Int)= 0.00060590 Iteration 2 RMS(Cart)= 0.00083382 RMS(Int)= 0.00018981 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63181 0.00204 0.00000 0.00185 0.00174 2.63355 R2 2.63668 0.00285 0.00000 0.00402 0.00404 2.64072 R3 2.07915 0.00006 0.00000 0.00053 0.00053 2.07968 R4 2.81495 0.00147 0.00000 0.00182 0.00185 2.81680 R5 2.08355 -0.00018 0.00000 -0.00057 -0.00057 2.08297 R6 4.09119 -0.00070 0.00000 -0.01541 -0.01553 4.07565 R7 2.61358 0.01040 0.00000 0.02239 0.02252 2.63609 R8 2.82564 -0.00278 0.00000 -0.01008 -0.01009 2.81556 R9 2.08408 0.00047 0.00000 -0.00103 -0.00103 2.08305 R10 4.08598 0.00004 0.00000 0.00686 0.00693 4.09291 R11 2.08044 0.00033 0.00000 -0.00046 -0.00046 2.07998 R12 2.11908 0.00010 0.00000 0.00073 0.00073 2.11981 R13 2.12985 -0.00023 0.00000 -0.00109 -0.00109 2.12875 R14 2.87833 0.00143 0.00000 0.00011 0.00016 2.87849 R15 2.12128 -0.00030 0.00000 0.00063 0.00063 2.12191 R16 2.12738 -0.00040 0.00000 -0.00015 -0.00015 2.12723 R17 2.06656 -0.00017 0.00000 -0.00107 -0.00107 2.06549 R18 2.66249 -0.00053 0.00000 -0.00152 -0.00166 2.66084 R19 2.81483 -0.00006 0.00000 -0.00073 -0.00079 2.81403 R20 2.06582 -0.00024 0.00000 -0.00065 -0.00065 2.06517 R21 2.80986 0.00007 0.00000 0.00393 0.00395 2.81381 R22 2.30642 -0.00419 0.00000 -0.00027 -0.00027 2.30614 R23 2.69344 -0.01122 0.00000 -0.03307 -0.03303 2.66041 R24 2.30715 0.00228 0.00000 -0.00067 -0.00067 2.30648 R25 2.64640 0.00578 0.00000 0.01814 0.01824 2.66464 A1 2.05337 0.00044 0.00000 0.00837 0.00809 2.06146 A2 2.11293 -0.00026 0.00000 -0.00437 -0.00423 2.10870 A3 2.10502 -0.00017 0.00000 -0.00434 -0.00419 2.10084 A4 2.07232 0.00046 0.00000 0.00843 0.00813 2.08045 A5 2.09812 -0.00085 0.00000 -0.00296 -0.00281 2.09531 A6 1.71819 0.00030 0.00000 -0.01811 -0.01810 1.70010 A7 2.03949 0.00053 0.00000 -0.00357 -0.00343 2.03606 A8 1.66631 -0.00142 0.00000 -0.00216 -0.00233 1.66398 A9 1.68510 0.00075 0.00000 0.01589 0.01611 1.70121 A10 2.11577 -0.00116 0.00000 -0.01563 -0.01568 2.10010 A11 2.07888 0.00113 0.00000 0.01566 0.01560 2.09447 A12 1.68786 -0.00046 0.00000 -0.00829 -0.00839 1.67947 A13 2.02989 0.00011 0.00000 -0.00189 -0.00175 2.02814 A14 1.64863 -0.00087 0.00000 -0.00178 -0.00221 1.64642 A15 1.69597 0.00110 0.00000 0.01534 0.01555 1.71152 A16 2.06442 -0.00146 0.00000 0.00060 0.00055 2.06497 A17 2.10039 0.00046 0.00000 -0.00064 -0.00062 2.09977 A18 2.10571 0.00096 0.00000 -0.00041 -0.00039 2.10531 A19 1.93123 -0.00001 0.00000 -0.00525 -0.00488 1.92635 A20 1.86788 0.00007 0.00000 0.00360 0.00363 1.87152 A21 1.97585 -0.00003 0.00000 0.00270 0.00204 1.97790 A22 1.85914 0.00007 0.00000 0.00045 0.00035 1.85949 A23 1.92193 -0.00007 0.00000 0.00104 0.00101 1.92294 A24 1.90314 -0.00002 0.00000 -0.00258 -0.00216 1.90098 A25 1.96731 0.00217 0.00000 0.01773 0.01714 1.98444 A26 1.92256 -0.00103 0.00000 -0.00651 -0.00644 1.91612 A27 1.88318 -0.00044 0.00000 -0.00308 -0.00277 1.88041 A28 1.92432 -0.00080 0.00000 -0.00783 -0.00767 1.91665 A29 1.90701 -0.00051 0.00000 -0.00343 -0.00324 1.90377 A30 1.85556 0.00051 0.00000 0.00236 0.00224 1.85779 A31 1.53813 -0.00056 0.00000 -0.00149 -0.00106 1.53708 A32 1.85223 0.00058 0.00000 0.01400 0.01355 1.86578 A33 1.79766 0.00021 0.00000 -0.02400 -0.02390 1.77375 A34 2.21036 -0.00054 0.00000 -0.00760 -0.00773 2.20262 A35 2.08716 0.00076 0.00000 0.01304 0.01296 2.10013 A36 1.86772 -0.00028 0.00000 -0.00017 0.00004 1.86776 A37 1.88878 0.00121 0.00000 0.00077 0.00012 1.88890 A38 1.57884 -0.00100 0.00000 -0.02263 -0.02244 1.55640 A39 1.70265 -0.00009 0.00000 0.01856 0.01908 1.72172 A40 2.18115 0.00033 0.00000 0.01490 0.01496 2.19611 A41 1.87081 -0.00077 0.00000 -0.00313 -0.00321 1.86759 A42 2.11826 0.00046 0.00000 -0.00910 -0.00904 2.10923 A43 2.35185 0.00142 0.00000 0.00143 0.00150 2.35335 A44 1.89483 0.00236 0.00000 0.00811 0.00797 1.90279 A45 2.03651 -0.00378 0.00000 -0.00954 -0.00947 2.02704 A46 2.35190 -0.00062 0.00000 0.00020 0.00021 2.35211 A47 1.90804 -0.00203 0.00000 -0.00613 -0.00616 1.90188 A48 2.02321 0.00265 0.00000 0.00597 0.00598 2.02919 A49 1.88297 0.00072 0.00000 0.00158 0.00159 1.88456 D1 -0.63174 0.00082 0.00000 0.02405 0.02429 -0.60745 D2 2.92411 0.00031 0.00000 0.01974 0.01992 2.94403 D3 1.13161 -0.00054 0.00000 0.01306 0.01289 1.14450 D4 2.67378 0.00083 0.00000 0.02673 0.02691 2.70068 D5 -0.05357 0.00032 0.00000 0.02242 0.02254 -0.03103 D6 -1.84607 -0.00053 0.00000 0.01574 0.01551 -1.83055 D7 -0.01612 -0.00027 0.00000 0.00431 0.00426 -0.01185 D8 -2.98844 -0.00009 0.00000 0.00732 0.00729 -2.98115 D9 2.96234 -0.00028 0.00000 0.00163 0.00164 2.96398 D10 -0.00999 -0.00011 0.00000 0.00464 0.00467 -0.00532 D11 2.86932 -0.00036 0.00000 -0.06139 -0.06141 2.80792 D12 -1.39503 -0.00024 0.00000 -0.06156 -0.06149 -1.45652 D13 0.70227 -0.00024 0.00000 -0.06072 -0.06048 0.64179 D14 -0.67276 -0.00019 0.00000 -0.05720 -0.05716 -0.72992 D15 1.34607 -0.00007 0.00000 -0.05737 -0.05724 1.28883 D16 -2.83982 -0.00006 0.00000 -0.05653 -0.05623 -2.89605 D17 1.07591 0.00001 0.00000 -0.04096 -0.04075 1.03516 D18 3.09474 0.00013 0.00000 -0.04113 -0.04083 3.05391 D19 -1.09115 0.00014 0.00000 -0.04029 -0.03982 -1.13097 D20 -0.89843 -0.00093 0.00000 -0.04789 -0.04775 -0.94619 D21 -3.12035 -0.00119 0.00000 -0.05476 -0.05471 3.10813 D22 1.03795 -0.00148 0.00000 -0.04360 -0.04344 0.99451 D23 1.19883 -0.00072 0.00000 -0.04327 -0.04336 1.15547 D24 -1.02309 -0.00098 0.00000 -0.05013 -0.05032 -1.07340 D25 3.13521 -0.00127 0.00000 -0.03898 -0.03904 3.09617 D26 -3.02680 -0.00031 0.00000 -0.04462 -0.04453 -3.07133 D27 1.03447 -0.00056 0.00000 -0.05148 -0.05149 0.98298 D28 -1.09041 -0.00086 0.00000 -0.04033 -0.04022 -1.13063 D29 0.57440 -0.00051 0.00000 -0.00228 -0.00239 0.57201 D30 -2.73699 -0.00074 0.00000 -0.00532 -0.00545 -2.74244 D31 -2.94169 -0.00021 0.00000 -0.00823 -0.00825 -2.94994 D32 0.03010 -0.00043 0.00000 -0.01127 -0.01131 0.01879 D33 -1.15997 0.00107 0.00000 0.00853 0.00872 -1.15124 D34 1.81183 0.00085 0.00000 0.00549 0.00566 1.81749 D35 -0.45170 0.00023 0.00000 -0.03492 -0.03496 -0.48666 D36 -2.60904 0.00047 0.00000 -0.03261 -0.03243 -2.64146 D37 1.65553 0.00066 0.00000 -0.03022 -0.03013 1.62540 D38 3.05442 -0.00029 0.00000 -0.03282 -0.03302 3.02141 D39 0.89709 -0.00004 0.00000 -0.03052 -0.03049 0.86660 D40 -1.12153 0.00014 0.00000 -0.02812 -0.02819 -1.14972 D41 1.30443 -0.00109 0.00000 -0.04889 -0.04912 1.25531 D42 -0.85290 -0.00085 0.00000 -0.04659 -0.04659 -0.89950 D43 -2.87153 -0.00066 0.00000 -0.04419 -0.04430 -2.91582 D44 -2.94758 -0.00108 0.00000 -0.05279 -0.05274 -3.00033 D45 1.10600 -0.00042 0.00000 -0.04681 -0.04670 1.05930 D46 -0.85384 -0.00041 0.00000 -0.04200 -0.04180 -0.89564 D47 1.20298 0.00034 0.00000 -0.03513 -0.03502 1.16796 D48 -1.02662 0.00100 0.00000 -0.02914 -0.02898 -1.05560 D49 -2.98646 0.00101 0.00000 -0.02434 -0.02408 -3.01054 D50 -0.84333 0.00021 0.00000 -0.03521 -0.03523 -0.87856 D51 -3.07293 0.00087 0.00000 -0.02923 -0.02919 -3.10212 D52 1.25041 0.00088 0.00000 -0.02442 -0.02429 1.22612 D53 -0.16338 0.00049 0.00000 0.06276 0.06306 -0.10033 D54 1.99297 0.00012 0.00000 0.06121 0.06122 2.05419 D55 -2.25693 -0.00001 0.00000 0.05756 0.05768 -2.19925 D56 -2.33550 0.00059 0.00000 0.06687 0.06719 -2.26831 D57 -0.17914 0.00022 0.00000 0.06532 0.06535 -0.11379 D58 1.85414 0.00008 0.00000 0.06167 0.06181 1.91595 D59 1.91370 0.00055 0.00000 0.06724 0.06745 1.98115 D60 -2.21313 0.00018 0.00000 0.06569 0.06561 -2.14752 D61 -0.17984 0.00005 0.00000 0.06204 0.06207 -0.11777 D62 -0.11559 -0.00039 0.00000 0.04940 0.04975 -0.06584 D63 1.69815 -0.00058 0.00000 0.02770 0.02764 1.72579 D64 -1.93566 -0.00045 0.00000 0.02947 0.02954 -1.90612 D65 -1.85994 0.00011 0.00000 0.04329 0.04362 -1.81632 D66 -0.04620 -0.00007 0.00000 0.02160 0.02150 -0.02470 D67 2.60317 0.00005 0.00000 0.02337 0.02340 2.62658 D68 1.79501 -0.00002 0.00000 0.02830 0.02861 1.82362 D69 -2.67443 -0.00021 0.00000 0.00660 0.00649 -2.66794 D70 -0.02506 -0.00008 0.00000 0.00837 0.00839 -0.01667 D71 -1.16882 0.00016 0.00000 -0.00461 -0.00484 -1.17366 D72 1.97567 0.00049 0.00000 -0.00307 -0.00340 1.97227 D73 0.49462 -0.00016 0.00000 -0.01686 -0.01688 0.47774 D74 -2.64407 0.00017 0.00000 -0.01532 -0.01545 -2.65952 D75 -3.11724 -0.00046 0.00000 -0.00997 -0.00987 -3.12710 D76 0.02726 -0.00014 0.00000 -0.00843 -0.00843 0.01883 D77 1.21487 -0.00087 0.00000 -0.01818 -0.01782 1.19705 D78 -1.93618 -0.00071 0.00000 -0.01257 -0.01217 -1.94835 D79 -3.11727 0.00020 0.00000 -0.01101 -0.01116 -3.12842 D80 0.01487 0.00036 0.00000 -0.00540 -0.00551 0.00936 D81 -0.44641 0.00029 0.00000 -0.00121 -0.00129 -0.44769 D82 2.68573 0.00045 0.00000 0.00441 0.00436 2.69009 D83 -0.01794 0.00038 0.00000 0.00515 0.00505 -0.01290 D84 3.12596 0.00063 0.00000 0.00636 0.00617 3.13212 D85 0.00237 -0.00046 0.00000 -0.00003 0.00011 0.00248 D86 3.13650 -0.00035 0.00000 0.00438 0.00456 3.14106 Item Value Threshold Converged? Maximum Force 0.011222 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.159926 0.001800 NO RMS Displacement 0.037417 0.001200 NO Predicted change in Energy=-9.681863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374055 0.983745 -0.139409 2 6 0 0.983268 0.743593 -0.344734 3 6 0 0.079928 3.291598 -0.603668 4 6 0 -0.839620 2.293792 -0.280051 5 1 0 -1.028501 0.202202 0.275365 6 1 0 -1.866777 2.553302 0.018437 7 6 0 1.712999 1.531618 -1.378351 8 1 0 2.818791 1.486347 -1.195310 9 1 0 1.531328 1.029796 -2.370392 10 6 0 1.254039 2.981363 -1.466863 11 1 0 2.105844 3.666623 -1.210597 12 1 0 0.968144 3.212487 -2.530822 13 1 0 -0.214103 4.352324 -0.544692 14 1 0 1.420505 -0.228516 -0.064005 15 6 0 1.203162 3.184472 1.245084 16 1 0 1.747325 4.075986 0.922960 17 6 0 1.723470 1.879028 1.332893 18 1 0 2.739882 1.576408 1.069024 19 6 0 0.119756 3.290996 2.261139 20 6 0 0.977964 1.185259 2.419188 21 8 0 1.022862 0.071768 2.917010 22 8 0 -0.656357 4.168659 2.602651 23 8 0 0.020580 2.070533 2.955838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393613 0.000000 3 C 2.397461 2.715768 0.000000 4 C 1.397409 2.393788 1.394960 0.000000 5 H 1.100522 2.173671 3.397894 2.172306 0.000000 6 H 2.171784 3.395541 2.172960 1.100678 2.509261 7 C 2.488159 1.490588 2.522812 2.881498 3.466691 8 H 3.400264 2.155065 3.333217 3.856635 4.314345 9 H 2.934261 2.117917 3.216150 3.404204 3.773284 10 C 2.898845 2.517956 1.489928 2.502935 3.996134 11 H 3.807253 3.248692 2.147869 3.380287 4.902491 12 H 3.533786 3.297672 2.123466 3.029518 4.574177 13 H 3.396640 3.807442 1.102303 2.167686 4.308045 14 H 2.166958 1.102263 3.805205 3.393653 2.509646 15 C 3.040992 2.921261 2.165875 2.700428 3.848976 16 H 3.897542 3.646323 2.392920 3.363887 4.809449 17 C 2.714556 2.156744 2.906346 3.056640 3.391675 18 H 3.392369 2.403745 3.579823 3.891977 4.088894 19 C 3.365990 3.745062 2.865084 2.893522 3.847395 20 C 2.900858 2.798993 3.792201 3.437782 3.096495 21 O 3.482065 3.330450 4.863291 4.315951 3.347147 22 O 4.212156 4.806924 3.404678 3.443644 4.613841 23 O 3.304149 3.685284 3.763589 3.355707 3.431642 6 7 8 9 10 6 H 0.000000 7 C 3.976135 0.000000 8 H 4.956422 1.121753 0.000000 9 H 4.424330 1.126488 1.801892 0.000000 10 C 3.482649 1.523233 2.181115 2.168379 0.000000 11 H 4.304849 2.177318 2.293934 2.937354 1.122865 12 H 3.869111 2.169865 2.861476 2.259879 1.125683 13 H 2.506975 3.516403 4.223218 4.173596 2.210288 14 H 4.307149 2.216108 2.485117 2.629649 3.507000 15 C 3.365645 3.142335 3.383697 4.221610 2.720018 16 H 4.024731 3.430892 3.513024 4.491335 2.674469 17 C 3.882307 2.733431 2.783116 3.804265 3.045348 18 H 4.824869 2.654458 2.267498 3.686323 3.257661 19 C 3.085485 4.345080 4.742213 5.343841 3.909024 20 C 3.965816 3.883496 4.067418 4.823946 4.289942 21 O 4.786413 4.588854 4.705058 5.397498 5.266644 22 O 3.279124 5.330685 5.804821 6.274518 4.649756 23 O 3.524700 4.684006 5.040167 5.633314 4.680953 11 12 13 14 15 11 H 0.000000 12 H 1.800998 0.000000 13 H 2.509137 2.577139 0.000000 14 H 4.117824 4.257972 4.887443 0.000000 15 C 2.660390 3.783316 2.564336 3.661890 0.000000 16 H 2.201858 3.644360 2.465271 4.428279 1.093011 17 C 3.132259 4.156551 3.660151 2.546538 1.408053 18 H 3.157163 4.332978 4.363006 2.506445 2.231227 19 C 4.017286 4.867115 3.018371 4.414206 1.489122 20 C 4.539231 5.349051 4.498434 2.891513 2.329396 21 O 5.579693 6.288560 5.642396 3.022374 3.537905 22 O 4.735256 5.468620 3.183566 5.546130 2.503882 23 O 4.924938 5.683782 4.185136 4.045352 2.359246 16 17 18 19 20 16 H 0.000000 17 C 2.235003 0.000000 18 H 2.693398 1.092840 0.000000 19 C 2.248536 2.329633 3.350524 0.000000 20 C 3.344685 1.489003 2.253951 2.279392 0.000000 21 O 4.531539 2.503292 2.937202 3.407228 1.220535 22 O 2.933877 3.538116 4.539407 1.220358 3.406661 23 O 3.337077 2.360182 3.346465 1.407826 1.410066 21 22 23 21 O 0.000000 22 O 4.438819 0.000000 23 O 2.236322 2.232738 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 -0.829672 -0.630707 1.461072 2 6 0 -1.272616 -1.341212 0.347008 3 6 0 -1.333105 1.371884 0.242874 4 6 0 -0.867972 0.765234 1.409726 5 1 0 -0.318063 -1.143162 2.289803 6 1 0 -0.390773 1.363468 2.200857 7 6 0 -2.406539 -0.801562 -0.456017 8 1 0 -2.420366 -1.269168 -1.475568 9 1 0 -3.358597 -1.119276 0.055467 10 6 0 -2.392675 0.716983 -0.574623 11 1 0 -2.279545 1.013658 -1.651662 12 1 0 -3.386823 1.121632 -0.235374 13 1 0 -1.208449 2.457580 0.098656 14 1 0 -1.086612 -2.425202 0.273859 15 6 0 0.289002 0.708173 -1.029632 16 1 0 -0.110534 1.355982 -1.814098 17 6 0 0.265781 -0.699667 -1.021676 18 1 0 -0.176073 -1.336528 -1.792048 19 6 0 1.480283 1.128786 -0.241332 20 6 0 1.455672 -1.150463 -0.248324 21 8 0 1.921990 -2.236582 0.055975 22 8 0 1.964780 2.201969 0.079315 23 8 0 2.164089 -0.018347 0.204166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578463 0.8583648 0.6512144 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6479953169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512919890601E-01 A.U. after 15 cycles Convg = 0.2908D-08 -V/T = 0.9989 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 -0.000641706 0.000844115 0.000154846 2 6 0.000413477 0.000055952 -0.000123077 3 6 -0.001265097 -0.002042063 0.001894864 4 6 0.001369428 0.000999139 -0.000472139 5 1 0.000034928 0.000078016 0.000178650 6 1 0.000014684 0.000011418 -0.000185773 7 6 -0.000456907 0.000085260 -0.000013476 8 1 -0.000062093 0.000334924 0.000308856 9 1 0.000344539 -0.000142008 0.000014099 10 6 0.000627343 0.000134956 -0.000417535 11 1 0.000123361 0.000158507 -0.000452317 12 1 -0.000130604 -0.000112448 -0.000051949 13 1 -0.000193123 -0.000146304 -0.000141287 14 1 -0.000013732 -0.000129123 -0.000443889 15 6 -0.000239714 0.000996752 -0.001181906 16 1 0.000060457 0.000075029 0.000076314 17 6 0.000093027 -0.000716319 0.000474100 18 1 0.000019145 -0.000333634 0.000144924 19 6 0.000050653 0.000186631 -0.000221214 20 6 -0.000294463 0.000363444 0.000149148 21 8 0.000036058 0.000199129 0.000210182 22 8 -0.000041034 0.000765399 0.000288269 23 8 0.000151372 -0.001666771 -0.000189690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042063 RMS 0.000575517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001881053 RMS 0.000254480 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08051 -0.00221 0.00342 0.00780 0.00839 Eigenvalues --- 0.01048 0.01169 0.01600 0.01874 0.02098 Eigenvalues --- 0.02294 0.02567 0.02896 0.03024 0.03117 Eigenvalues --- 0.03421 0.03476 0.03593 0.03717 0.03862 Eigenvalues --- 0.03980 0.04135 0.04379 0.04502 0.05250 Eigenvalues --- 0.06197 0.06363 0.06726 0.07502 0.07734 Eigenvalues --- 0.08474 0.09717 0.10082 0.10295 0.11215 Eigenvalues --- 0.11895 0.13075 0.15218 0.15921 0.20786 Eigenvalues --- 0.26973 0.28647 0.29684 0.32415 0.33309 Eigenvalues --- 0.34426 0.36957 0.39389 0.39568 0.39863 Eigenvalues --- 0.40042 0.40104 0.40608 0.40723 0.40919 Eigenvalues --- 0.44403 0.44828 0.45698 0.49097 0.51345 Eigenvalues --- 0.69497 0.95640 0.96163 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.60886 -0.56596 0.16458 0.12717 -0.12090 R18 D67 D30 D69 D1 1 0.12037 -0.11596 0.11587 0.11553 -0.10823 RFO step: Lambda0=2.303232299D-06 Lambda=-2.50644123D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05781238 RMS(Int)= 0.00250013 Iteration 2 RMS(Cart)= 0.00290028 RMS(Int)= 0.00057589 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00057589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 0.00036 0.00000 -0.00216 -0.00215 2.63139 R2 2.64072 -0.00056 0.00000 -0.00234 -0.00203 2.63869 R3 2.07968 -0.00001 0.00000 0.00020 0.00020 2.07988 R4 2.81680 -0.00010 0.00000 -0.00103 -0.00110 2.81570 R5 2.08297 0.00000 0.00000 0.00020 0.00020 2.08317 R6 4.07565 -0.00017 0.00000 0.02364 0.02350 4.09916 R7 2.63609 -0.00188 0.00000 -0.02479 -0.02451 2.61159 R8 2.81556 0.00077 0.00000 0.00442 0.00459 2.82014 R9 2.08305 -0.00010 0.00000 0.00043 0.00043 2.08348 R10 4.09291 -0.00038 0.00000 -0.01841 -0.01853 4.07438 R11 2.07998 -0.00006 0.00000 0.00027 0.00027 2.08025 R12 2.11981 -0.00002 0.00000 0.00228 0.00228 2.12209 R13 2.12875 0.00000 0.00000 -0.00099 -0.00099 2.12776 R14 2.87849 -0.00022 0.00000 -0.00361 -0.00348 2.87501 R15 2.12191 0.00009 0.00000 -0.00160 -0.00160 2.12031 R16 2.12723 0.00006 0.00000 0.00212 0.00212 2.12935 R17 2.06549 0.00007 0.00000 0.00012 0.00012 2.06562 R18 2.66084 0.00070 0.00000 0.00725 0.00649 2.66733 R19 2.81403 0.00020 0.00000 0.00728 0.00717 2.82120 R20 2.06517 0.00008 0.00000 0.00063 0.00063 2.06580 R21 2.81381 0.00005 0.00000 -0.00278 -0.00286 2.81094 R22 2.30614 0.00066 0.00000 0.00196 0.00196 2.30811 R23 2.66041 0.00100 0.00000 0.01789 0.01814 2.67854 R24 2.30648 -0.00009 0.00000 0.00083 0.00083 2.30731 R25 2.66464 -0.00068 0.00000 -0.01378 -0.01351 2.65113 A1 2.06146 -0.00007 0.00000 0.00211 0.00127 2.06272 A2 2.10870 0.00006 0.00000 -0.00219 -0.00179 2.10691 A3 2.10084 0.00002 0.00000 -0.00062 -0.00019 2.10065 A4 2.08045 -0.00016 0.00000 0.01948 0.01820 2.09865 A5 2.09531 0.00020 0.00000 -0.00589 -0.00565 2.08966 A6 1.70010 -0.00022 0.00000 -0.00909 -0.00854 1.69155 A7 2.03606 -0.00005 0.00000 -0.00864 -0.00763 2.02843 A8 1.66398 0.00028 0.00000 -0.02458 -0.02481 1.63917 A9 1.70121 -0.00003 0.00000 0.02127 0.02106 1.72227 A10 2.10010 0.00023 0.00000 -0.00148 -0.00287 2.09722 A11 2.09447 -0.00018 0.00000 0.00247 0.00259 2.09707 A12 1.67947 0.00008 0.00000 0.00378 0.00427 1.68374 A13 2.02814 -0.00012 0.00000 -0.01105 -0.01024 2.01790 A14 1.64642 0.00014 0.00000 0.03150 0.03120 1.67762 A15 1.71152 0.00000 0.00000 -0.00785 -0.00789 1.70363 A16 2.06497 0.00032 0.00000 -0.00323 -0.00381 2.06116 A17 2.09977 -0.00010 0.00000 0.00032 0.00061 2.10038 A18 2.10531 -0.00021 0.00000 0.00444 0.00471 2.11002 A19 1.92635 0.00005 0.00000 -0.00313 -0.00223 1.92412 A20 1.87152 -0.00005 0.00000 0.00266 0.00378 1.87530 A21 1.97790 0.00005 0.00000 0.01037 0.00677 1.98467 A22 1.85949 0.00003 0.00000 -0.00488 -0.00537 1.85412 A23 1.92294 -0.00008 0.00000 -0.01589 -0.01443 1.90852 A24 1.90098 0.00000 0.00000 0.01080 0.01137 1.91236 A25 1.98444 -0.00034 0.00000 -0.00878 -0.01204 1.97240 A26 1.91612 0.00023 0.00000 0.01122 0.01248 1.92861 A27 1.88041 0.00009 0.00000 -0.00903 -0.00836 1.87205 A28 1.91665 0.00013 0.00000 0.00893 0.01003 1.92669 A29 1.90377 0.00003 0.00000 -0.00102 -0.00033 1.90344 A30 1.85779 -0.00013 0.00000 -0.00136 -0.00181 1.85598 A31 1.53708 0.00015 0.00000 0.01058 0.01056 1.54764 A32 1.86578 -0.00002 0.00000 0.01483 0.01418 1.87996 A33 1.77375 0.00004 0.00000 -0.02183 -0.02126 1.75250 A34 2.20262 0.00008 0.00000 0.00355 0.00321 2.20584 A35 2.10013 0.00002 0.00000 0.00129 0.00149 2.10162 A36 1.86776 -0.00018 0.00000 -0.00758 -0.00746 1.86030 A37 1.88890 -0.00029 0.00000 -0.01968 -0.02008 1.86882 A38 1.55640 0.00002 0.00000 0.00176 0.00201 1.55841 A39 1.72172 0.00019 0.00000 0.01380 0.01408 1.73580 A40 2.19611 0.00015 0.00000 0.00727 0.00693 2.20305 A41 1.86759 0.00005 0.00000 0.00557 0.00578 1.87338 A42 2.10923 -0.00016 0.00000 -0.01113 -0.01098 2.09824 A43 2.35335 -0.00021 0.00000 -0.00721 -0.00699 2.34636 A44 1.90279 -0.00017 0.00000 -0.00093 -0.00146 1.90134 A45 2.02704 0.00038 0.00000 0.00810 0.00833 2.03537 A46 2.35211 0.00007 0.00000 0.00071 0.00092 2.35302 A47 1.90188 0.00021 0.00000 0.00380 0.00334 1.90522 A48 2.02919 -0.00028 0.00000 -0.00454 -0.00433 2.02486 A49 1.88456 0.00010 0.00000 -0.00031 -0.00051 1.88405 D1 -0.60745 0.00005 0.00000 0.02990 0.03033 -0.57712 D2 2.94403 0.00009 0.00000 0.01832 0.01827 2.96230 D3 1.14450 0.00022 0.00000 0.00034 0.00016 1.14466 D4 2.70068 0.00003 0.00000 0.03465 0.03507 2.73575 D5 -0.03103 0.00007 0.00000 0.02307 0.02301 -0.00801 D6 -1.83055 0.00019 0.00000 0.00510 0.00491 -1.82565 D7 -0.01185 -0.00002 0.00000 0.01943 0.01955 0.00770 D8 -2.98115 -0.00011 0.00000 0.00906 0.00903 -2.97212 D9 2.96398 0.00001 0.00000 0.01455 0.01467 2.97865 D10 -0.00532 -0.00008 0.00000 0.00417 0.00415 -0.00117 D11 2.80792 -0.00027 0.00000 -0.13802 -0.13866 2.66926 D12 -1.45652 -0.00025 0.00000 -0.14396 -0.14409 -1.60061 D13 0.64179 -0.00025 0.00000 -0.12234 -0.12295 0.51883 D14 -0.72992 -0.00025 0.00000 -0.12648 -0.12683 -0.85675 D15 1.28883 -0.00023 0.00000 -0.13242 -0.13226 1.15657 D16 -2.89605 -0.00022 0.00000 -0.11081 -0.11112 -3.00717 D17 1.03516 -0.00015 0.00000 -0.11703 -0.11738 0.91778 D18 3.05391 -0.00012 0.00000 -0.12297 -0.12281 2.93110 D19 -1.13097 -0.00012 0.00000 -0.10135 -0.10167 -1.23264 D20 -0.94619 0.00008 0.00000 -0.03602 -0.03615 -0.98234 D21 3.10813 -0.00002 0.00000 -0.03993 -0.03977 3.06835 D22 0.99451 0.00013 0.00000 -0.02997 -0.03009 0.96442 D23 1.15547 -0.00006 0.00000 -0.02279 -0.02382 1.13165 D24 -1.07340 -0.00016 0.00000 -0.02669 -0.02744 -1.10084 D25 3.09617 -0.00001 0.00000 -0.01674 -0.01776 3.07841 D26 -3.07133 -0.00006 0.00000 -0.03277 -0.03316 -3.10449 D27 0.98298 -0.00016 0.00000 -0.03667 -0.03678 0.94620 D28 -1.13063 -0.00002 0.00000 -0.02672 -0.02710 -1.15773 D29 0.57201 0.00011 0.00000 0.02586 0.02555 0.59756 D30 -2.74244 0.00022 0.00000 0.03585 0.03571 -2.70674 D31 -2.94994 -0.00016 0.00000 -0.00686 -0.00713 -2.95707 D32 0.01879 -0.00005 0.00000 0.00313 0.00302 0.02181 D33 -1.15124 -0.00015 0.00000 -0.01318 -0.01318 -1.16442 D34 1.81749 -0.00004 0.00000 -0.00319 -0.00302 1.81447 D35 -0.48666 -0.00014 0.00000 -0.11733 -0.11714 -0.60380 D36 -2.64146 -0.00024 0.00000 -0.13126 -0.13106 -2.77252 D37 1.62540 -0.00025 0.00000 -0.13057 -0.13080 1.49460 D38 3.02141 0.00013 0.00000 -0.08856 -0.08849 2.93291 D39 0.86660 0.00003 0.00000 -0.10249 -0.10241 0.76419 D40 -1.14972 0.00002 0.00000 -0.10180 -0.10215 -1.25187 D41 1.25531 0.00009 0.00000 -0.09404 -0.09367 1.16164 D42 -0.89950 -0.00002 0.00000 -0.10798 -0.10759 -1.00708 D43 -2.91582 -0.00003 0.00000 -0.10729 -0.10733 -3.02315 D44 -3.00033 0.00012 0.00000 -0.01731 -0.01742 -3.01775 D45 1.05930 -0.00001 0.00000 -0.02767 -0.02768 1.03162 D46 -0.89564 0.00018 0.00000 -0.01547 -0.01543 -0.91108 D47 1.16796 -0.00014 0.00000 -0.02185 -0.02103 1.14693 D48 -1.05560 -0.00028 0.00000 -0.03221 -0.03129 -1.08689 D49 -3.01054 -0.00009 0.00000 -0.02001 -0.01904 -3.02958 D50 -0.87856 -0.00005 0.00000 -0.01556 -0.01546 -0.89402 D51 -3.10212 -0.00018 0.00000 -0.02592 -0.02572 -3.12784 D52 1.22612 0.00001 0.00000 -0.01372 -0.01347 1.21265 D53 -0.10033 0.00004 0.00000 0.15253 0.15209 0.05176 D54 2.05419 0.00020 0.00000 0.16771 0.16735 2.22153 D55 -2.19925 0.00013 0.00000 0.17052 0.17066 -2.02859 D56 -2.26831 0.00000 0.00000 0.16126 0.16115 -2.10716 D57 -0.11379 0.00016 0.00000 0.17645 0.17641 0.06261 D58 1.91595 0.00009 0.00000 0.17926 0.17972 2.09567 D59 1.98115 0.00001 0.00000 0.16988 0.16927 2.15042 D60 -2.14752 0.00017 0.00000 0.18506 0.18453 -1.96299 D61 -0.11777 0.00010 0.00000 0.18787 0.18784 0.07007 D62 -0.06584 0.00025 0.00000 0.04329 0.04318 -0.02265 D63 1.72579 0.00012 0.00000 0.03325 0.03286 1.75865 D64 -1.90612 0.00014 0.00000 0.03337 0.03315 -1.87297 D65 -1.81632 0.00003 0.00000 0.01596 0.01625 -1.80008 D66 -0.02470 -0.00010 0.00000 0.00592 0.00593 -0.01877 D67 2.62658 -0.00008 0.00000 0.00604 0.00621 2.63279 D68 1.82362 0.00022 0.00000 0.02176 0.02197 1.84558 D69 -2.66794 0.00009 0.00000 0.01172 0.01165 -2.65629 D70 -0.01667 0.00010 0.00000 0.01184 0.01193 -0.00474 D71 -1.17366 -0.00027 0.00000 -0.04180 -0.04196 -1.21562 D72 1.97227 -0.00024 0.00000 -0.02792 -0.02804 1.94423 D73 0.47774 -0.00006 0.00000 -0.04211 -0.04192 0.43582 D74 -2.65952 -0.00003 0.00000 -0.02822 -0.02800 -2.68752 D75 -3.12710 -0.00020 0.00000 -0.04651 -0.04642 3.10966 D76 0.01883 -0.00017 0.00000 -0.03263 -0.03250 -0.01368 D77 1.19705 0.00021 0.00000 0.03793 0.03813 1.23518 D78 -1.94835 0.00022 0.00000 0.02686 0.02708 -1.92127 D79 -3.12842 -0.00001 0.00000 0.02360 0.02358 -3.10484 D80 0.00936 0.00000 0.00000 0.01252 0.01253 0.02190 D81 -0.44769 0.00010 0.00000 0.02962 0.02952 -0.41818 D82 2.69009 0.00011 0.00000 0.01854 0.01847 2.70856 D83 -0.01290 0.00016 0.00000 0.04029 0.04031 0.02741 D84 3.13212 0.00019 0.00000 0.05130 0.05146 -3.09961 D85 0.00248 -0.00010 0.00000 -0.03291 -0.03287 -0.03038 D86 3.14106 -0.00009 0.00000 -0.04167 -0.04158 3.09948 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.299676 0.001800 NO RMS Displacement 0.057754 0.001200 NO Predicted change in Energy=-1.299716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375144 0.989524 -0.151080 2 6 0 0.978542 0.745343 -0.367624 3 6 0 0.081110 3.287958 -0.582676 4 6 0 -0.833597 2.304088 -0.258308 5 1 0 -1.030838 0.202879 0.252199 6 1 0 -1.855165 2.564371 0.058644 7 6 0 1.740877 1.564373 -1.351570 8 1 0 2.827294 1.598885 -1.069524 9 1 0 1.689910 1.034190 -2.343587 10 6 0 1.214475 2.983566 -1.504605 11 1 0 2.044513 3.725558 -1.365277 12 1 0 0.836656 3.124418 -2.556793 13 1 0 -0.199295 4.351542 -0.506918 14 1 0 1.401110 -0.243723 -0.125965 15 6 0 1.227298 3.164356 1.239303 16 1 0 1.790900 4.042763 0.914386 17 6 0 1.720348 1.846248 1.347916 18 1 0 2.733230 1.513434 1.106395 19 6 0 0.138748 3.297032 2.252343 20 6 0 0.947154 1.171080 2.424456 21 8 0 0.978334 0.066129 2.943008 22 8 0 -0.594539 4.207811 2.605304 23 8 0 -0.011483 2.061557 2.930667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392473 0.000000 3 C 2.382696 2.704907 0.000000 4 C 1.396336 2.392798 1.381992 0.000000 5 H 1.100627 2.171648 3.383956 2.171313 0.000000 6 H 2.171310 3.394181 2.164262 1.100822 2.508709 7 C 2.499835 1.490006 2.513319 2.893150 3.479677 8 H 3.386809 2.153853 3.260601 3.815430 4.310565 9 H 3.012230 2.119884 3.281542 3.511284 3.851188 10 C 2.887061 2.521514 1.492355 2.491895 3.982463 11 H 3.849013 3.318627 2.158451 3.395508 4.948058 12 H 3.437105 3.236139 2.120079 2.957316 4.462439 13 H 3.385367 3.796231 1.102532 2.157826 4.298735 14 H 2.162547 1.102368 3.797862 3.391574 2.501366 15 C 3.038237 2.914741 2.156069 2.688901 3.852778 16 H 3.892202 3.629938 2.394641 3.359492 4.810967 17 C 2.715153 2.169180 2.914243 3.051591 3.386781 18 H 3.393777 2.416946 3.610490 3.899975 4.076201 19 C 3.371219 3.752412 2.835619 2.869627 3.865526 20 C 2.900831 2.824526 3.778101 3.413503 3.093310 21 O 3.501134 3.379588 4.859592 4.305807 3.360942 22 O 4.243013 4.827170 3.386126 3.446968 4.665505 23 O 3.283088 3.686636 3.722393 3.302159 3.415839 6 7 8 9 10 6 H 0.000000 7 C 3.990015 0.000000 8 H 4.912266 1.122961 0.000000 9 H 4.547496 1.125961 1.798822 0.000000 10 C 3.470182 1.521390 2.169752 2.174856 0.000000 11 H 4.310847 2.182453 2.285377 2.885532 1.122019 12 H 3.794742 2.168852 2.915795 2.267720 1.126804 13 H 2.501150 3.499430 4.129635 4.236422 2.205783 14 H 4.303812 2.210603 2.513864 2.575716 3.514382 15 C 3.354925 3.088095 3.215800 4.193890 2.749887 16 H 4.026379 3.358493 3.313993 4.435775 2.702902 17 C 3.868103 2.714240 2.670306 3.779888 3.112278 18 H 4.822409 2.651218 2.179628 3.636010 3.359350 19 C 3.053653 4.307797 4.598563 5.352488 3.920472 20 C 3.923177 3.878538 3.990720 4.827490 4.335215 21 O 4.752840 4.611899 4.676367 5.421399 5.324327 22 O 3.282614 5.300829 5.658604 6.307306 4.654316 23 O 3.449710 4.653549 4.926891 5.636308 4.693049 11 12 13 14 15 11 H 0.000000 12 H 1.800000 0.000000 13 H 2.482602 2.604038 0.000000 14 H 4.207737 4.191886 4.880869 0.000000 15 C 2.786867 3.816352 2.548307 3.675483 0.000000 16 H 2.315557 3.715242 2.465020 4.428119 1.093077 17 C 3.316369 4.202545 3.660866 2.577250 1.411490 18 H 3.387770 4.428455 4.388319 2.526036 2.238535 19 C 4.111295 4.862578 2.973177 4.448242 1.492915 20 C 4.700174 5.351690 4.474666 2.951677 2.335855 21 O 5.752345 6.294523 5.626150 3.113414 3.544517 22 O 4.791940 5.465283 3.140511 5.590940 2.504766 23 O 5.044914 5.653427 4.134767 4.080776 2.368852 16 17 18 19 20 16 H 0.000000 17 C 2.240001 0.000000 18 H 2.705986 1.093173 0.000000 19 C 2.252964 2.328996 3.350486 0.000000 20 C 3.352429 1.487488 2.246010 2.280968 0.000000 21 O 4.537531 2.502743 2.923610 3.408909 1.220977 22 O 2.928611 3.537896 4.536568 1.221397 3.410463 23 O 3.352484 2.355992 3.340937 1.417425 1.402919 21 22 23 21 O 0.000000 22 O 4.443141 0.000000 23 O 2.227470 2.247715 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 -0.831310 -0.660432 1.451612 2 6 0 -1.278253 -1.358736 0.332865 3 6 0 -1.329041 1.344839 0.264853 4 6 0 -0.854622 0.735112 1.410742 5 1 0 -0.323229 -1.184399 2.275438 6 1 0 -0.365893 1.322897 2.202866 7 6 0 -2.376605 -0.805041 -0.508064 8 1 0 -2.285676 -1.180464 -1.562498 9 1 0 -3.346413 -1.216041 -0.110145 10 6 0 -2.433073 0.715273 -0.517377 11 1 0 -2.436772 1.099896 -1.571406 12 1 0 -3.404159 1.050255 -0.054272 13 1 0 -1.203396 2.430940 0.122823 14 1 0 -1.115497 -2.447015 0.266721 15 6 0 0.268135 0.700572 -1.032291 16 1 0 -0.146665 1.337898 -1.817512 17 6 0 0.286848 -0.710757 -1.022099 18 1 0 -0.126269 -1.367889 -1.791865 19 6 0 1.453760 1.148228 -0.243182 20 6 0 1.478653 -1.132599 -0.238345 21 8 0 1.981235 -2.206599 0.052719 22 8 0 1.930027 2.236233 0.041819 23 8 0 2.144616 0.007263 0.236409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586429 0.8578840 0.6505983 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6430408953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509889355748E-01 A.U. after 15 cycles Convg = 0.4257D-08 -V/T = 0.9989 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 0.000726088 -0.003160756 0.000277286 2 6 -0.000006070 -0.000594974 0.000082014 3 6 0.007685782 0.011843556 -0.004511682 4 6 -0.008329797 -0.006891522 0.002178510 5 1 -0.000019049 -0.000070659 -0.000077704 6 1 -0.000240083 -0.000128345 0.000441797 7 6 0.002227785 -0.000314635 -0.000681904 8 1 0.000189212 -0.000972940 -0.000003362 9 1 -0.000450833 0.000568652 -0.000278692 10 6 -0.001999616 -0.000679718 0.000464933 11 1 -0.000162149 -0.000471601 0.000910310 12 1 0.000084859 0.000169119 0.000267599 13 1 -0.000526386 0.000556347 0.000102596 14 1 0.000535020 0.000260209 0.000414720 15 6 -0.000076492 -0.004597021 0.003756494 16 1 -0.000028115 -0.000537343 -0.000346731 17 6 0.000140689 0.003010711 -0.000979462 18 1 -0.000353614 0.000193805 -0.000359304 19 6 -0.000051271 -0.001933691 0.001193461 20 6 0.001029875 -0.001265889 -0.000884332 21 8 0.000519917 -0.001166202 -0.000427856 22 8 0.001591815 -0.004226632 -0.000346696 23 8 -0.002487567 0.010409529 -0.001191995 ------------------------------------------------------------------- Cartesian Forces: Max 0.011843556 RMS 0.002847730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011068244 RMS 0.001349774 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 32 33 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08078 0.00030 0.00383 0.00615 0.00821 Eigenvalues --- 0.01016 0.01107 0.01553 0.01874 0.02084 Eigenvalues --- 0.02253 0.02545 0.02907 0.03041 0.03154 Eigenvalues --- 0.03432 0.03491 0.03604 0.03695 0.03862 Eigenvalues --- 0.03976 0.04143 0.04382 0.04529 0.05186 Eigenvalues --- 0.06210 0.06353 0.06799 0.07500 0.07745 Eigenvalues --- 0.08536 0.09772 0.10127 0.10294 0.11235 Eigenvalues --- 0.11951 0.13210 0.15239 0.16304 0.20814 Eigenvalues --- 0.27329 0.28778 0.29838 0.32536 0.33560 Eigenvalues --- 0.34779 0.37309 0.39426 0.39616 0.39865 Eigenvalues --- 0.40044 0.40107 0.40618 0.40734 0.40927 Eigenvalues --- 0.44556 0.45265 0.45727 0.49206 0.51937 Eigenvalues --- 0.69674 0.95657 0.96399 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 0.61882 0.55196 -0.16156 -0.13461 0.12538 R18 D67 D30 D13 D69 1 -0.12476 0.12355 -0.12091 -0.10799 -0.10697 RFO step: Lambda0=3.796321775D-06 Lambda=-1.16408503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03321998 RMS(Int)= 0.00050847 Iteration 2 RMS(Cart)= 0.00068782 RMS(Int)= 0.00016141 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 0.00089 0.00000 0.00483 0.00471 2.63611 R2 2.63869 0.00201 0.00000 -0.00035 -0.00040 2.63829 R3 2.07988 0.00003 0.00000 0.00007 0.00007 2.07995 R4 2.81570 0.00107 0.00000 0.00189 0.00197 2.81768 R5 2.08317 0.00006 0.00000 0.00091 0.00091 2.08409 R6 4.09916 0.00051 0.00000 -0.05884 -0.05895 4.04021 R7 2.61159 0.01107 0.00000 0.02926 0.02932 2.64091 R8 2.82014 -0.00105 0.00000 -0.00405 -0.00400 2.81614 R9 2.08348 0.00068 0.00000 -0.00104 -0.00104 2.08244 R10 4.07438 0.00096 0.00000 0.03670 0.03674 4.11112 R11 2.08025 0.00032 0.00000 -0.00056 -0.00056 2.07969 R12 2.12209 0.00015 0.00000 -0.00041 -0.00041 2.12168 R13 2.12776 0.00000 0.00000 -0.00042 -0.00042 2.12734 R14 2.87501 0.00145 0.00000 0.00704 0.00721 2.88222 R15 2.12031 -0.00032 0.00000 -0.00009 -0.00009 2.12022 R16 2.12935 -0.00026 0.00000 -0.00064 -0.00064 2.12871 R17 2.06562 -0.00034 0.00000 -0.00126 -0.00126 2.06436 R18 2.66733 -0.00274 0.00000 -0.00813 -0.00817 2.65916 R19 2.82120 -0.00184 0.00000 -0.01540 -0.01540 2.80580 R20 2.06580 -0.00031 0.00000 0.00104 0.00104 2.06684 R21 2.81094 -0.00025 0.00000 0.00686 0.00690 2.81785 R22 2.30811 -0.00421 0.00000 -0.00195 -0.00195 2.30616 R23 2.67854 -0.00717 0.00000 -0.01714 -0.01721 2.66134 R24 2.30731 0.00089 0.00000 -0.00113 -0.00113 2.30618 R25 2.65113 0.00408 0.00000 0.01270 0.01265 2.66378 A1 2.06272 0.00061 0.00000 0.00258 0.00244 2.06517 A2 2.10691 -0.00031 0.00000 -0.00181 -0.00173 2.10518 A3 2.10065 -0.00032 0.00000 -0.00052 -0.00047 2.10018 A4 2.09865 0.00111 0.00000 -0.00057 -0.00064 2.09801 A5 2.08966 -0.00094 0.00000 -0.00257 -0.00261 2.08705 A6 1.69155 0.00056 0.00000 0.00211 0.00203 1.69358 A7 2.02843 -0.00011 0.00000 -0.00316 -0.00318 2.02525 A8 1.63917 -0.00122 0.00000 0.01441 0.01418 1.65335 A9 1.72227 0.00052 0.00000 0.00004 0.00029 1.72256 A10 2.09722 -0.00102 0.00000 -0.00684 -0.00704 2.09018 A11 2.09707 0.00052 0.00000 -0.00201 -0.00216 2.09491 A12 1.68374 -0.00029 0.00000 -0.00625 -0.00648 1.67726 A13 2.01790 0.00069 0.00000 0.01843 0.01847 2.03638 A14 1.67762 -0.00083 0.00000 -0.02203 -0.02221 1.65541 A15 1.70363 0.00065 0.00000 0.00416 0.00449 1.70811 A16 2.06116 -0.00190 0.00000 0.00004 0.00008 2.06124 A17 2.10038 0.00066 0.00000 0.00152 0.00146 2.10184 A18 2.11002 0.00116 0.00000 -0.00287 -0.00291 2.10712 A19 1.92412 -0.00030 0.00000 -0.00750 -0.00748 1.91664 A20 1.87530 0.00027 0.00000 0.00666 0.00662 1.88192 A21 1.98467 -0.00022 0.00000 -0.00544 -0.00541 1.97926 A22 1.85412 -0.00003 0.00000 0.00208 0.00211 1.85623 A23 1.90852 0.00030 0.00000 0.01187 0.01178 1.92030 A24 1.91236 -0.00001 0.00000 -0.00741 -0.00734 1.90502 A25 1.97240 0.00144 0.00000 0.01138 0.01136 1.98376 A26 1.92861 -0.00091 0.00000 -0.00671 -0.00669 1.92191 A27 1.87205 -0.00019 0.00000 -0.00062 -0.00062 1.87143 A28 1.92669 -0.00065 0.00000 -0.00534 -0.00536 1.92132 A29 1.90344 -0.00015 0.00000 -0.00231 -0.00227 1.90117 A30 1.85598 0.00044 0.00000 0.00336 0.00334 1.85932 A31 1.54764 -0.00043 0.00000 -0.01017 -0.00986 1.53778 A32 1.87996 0.00046 0.00000 -0.00122 -0.00167 1.87829 A33 1.75250 -0.00034 0.00000 -0.02452 -0.02433 1.72816 A34 2.20584 -0.00049 0.00000 0.00061 0.00031 2.20614 A35 2.10162 -0.00025 0.00000 0.00377 0.00331 2.10493 A36 1.86030 0.00087 0.00000 0.01304 0.01314 1.87343 A37 1.86882 0.00131 0.00000 0.01152 0.01094 1.87976 A38 1.55841 -0.00060 0.00000 0.00619 0.00644 1.56485 A39 1.73580 -0.00033 0.00000 0.02423 0.02463 1.76043 A40 2.20305 -0.00022 0.00000 -0.00578 -0.00605 2.19699 A41 1.87338 -0.00077 0.00000 -0.01058 -0.01074 1.86264 A42 2.09824 0.00088 0.00000 -0.00340 -0.00387 2.09438 A43 2.34636 0.00115 0.00000 0.00869 0.00870 2.35506 A44 1.90134 0.00150 0.00000 0.00091 0.00081 1.90215 A45 2.03537 -0.00265 0.00000 -0.00940 -0.00939 2.02598 A46 2.35302 -0.00047 0.00000 -0.00276 -0.00275 2.35027 A47 1.90522 -0.00125 0.00000 -0.00241 -0.00243 1.90279 A48 2.02486 0.00172 0.00000 0.00523 0.00523 2.03009 A49 1.88405 -0.00035 0.00000 -0.00011 -0.00030 1.88375 D1 -0.57712 0.00003 0.00000 -0.02086 -0.02088 -0.59800 D2 2.96230 -0.00013 0.00000 -0.00208 -0.00219 2.96011 D3 1.14466 -0.00084 0.00000 -0.00274 -0.00308 1.14159 D4 2.73575 0.00017 0.00000 -0.02252 -0.02243 2.71332 D5 -0.00801 0.00001 0.00000 -0.00374 -0.00374 -0.01176 D6 -1.82565 -0.00070 0.00000 -0.00440 -0.00463 -1.83028 D7 0.00770 -0.00021 0.00000 0.02770 0.02767 0.03537 D8 -2.97212 0.00018 0.00000 0.03701 0.03711 -2.93501 D9 2.97865 -0.00035 0.00000 0.02923 0.02909 3.00774 D10 -0.00117 0.00005 0.00000 0.03854 0.03853 0.03736 D11 2.66926 0.00066 0.00000 0.01066 0.01059 2.67985 D12 -1.60061 0.00061 0.00000 0.01291 0.01284 -1.58776 D13 0.51883 0.00065 0.00000 0.00479 0.00479 0.52362 D14 -0.85675 0.00062 0.00000 -0.00739 -0.00736 -0.86411 D15 1.15657 0.00057 0.00000 -0.00513 -0.00511 1.15146 D16 -3.00717 0.00061 0.00000 -0.01325 -0.01317 -3.02034 D17 0.91778 0.00055 0.00000 -0.00043 -0.00027 0.91751 D18 2.93110 0.00051 0.00000 0.00183 0.00197 2.93308 D19 -1.23264 0.00055 0.00000 -0.00630 -0.00608 -1.23872 D20 -0.98234 -0.00095 0.00000 -0.04544 -0.04558 -1.02793 D21 3.06835 -0.00078 0.00000 -0.04418 -0.04413 3.02422 D22 0.96442 -0.00153 0.00000 -0.04390 -0.04383 0.92059 D23 1.13165 0.00004 0.00000 -0.04306 -0.04323 1.08842 D24 -1.10084 0.00021 0.00000 -0.04180 -0.04178 -1.14262 D25 3.07841 -0.00054 0.00000 -0.04153 -0.04148 3.03694 D26 -3.10449 -0.00024 0.00000 -0.04331 -0.04345 3.13524 D27 0.94620 -0.00007 0.00000 -0.04205 -0.04200 0.90420 D28 -1.15773 -0.00082 0.00000 -0.04177 -0.04170 -1.19943 D29 0.59756 -0.00039 0.00000 -0.02523 -0.02511 0.57245 D30 -2.70674 -0.00085 0.00000 -0.03416 -0.03415 -2.74089 D31 -2.95707 0.00027 0.00000 0.00559 0.00563 -2.95144 D32 0.02181 -0.00018 0.00000 -0.00335 -0.00341 0.01840 D33 -1.16442 0.00099 0.00000 0.00613 0.00639 -1.15803 D34 1.81447 0.00054 0.00000 -0.00280 -0.00265 1.81182 D35 -0.60380 0.00027 0.00000 0.00785 0.00782 -0.59598 D36 -2.77252 0.00076 0.00000 0.01160 0.01165 -2.76087 D37 1.49460 0.00082 0.00000 0.01147 0.01152 1.50611 D38 2.93291 -0.00035 0.00000 -0.01731 -0.01747 2.91545 D39 0.76419 0.00014 0.00000 -0.01356 -0.01364 0.75055 D40 -1.25187 0.00020 0.00000 -0.01369 -0.01378 -1.26565 D41 1.16164 -0.00080 0.00000 -0.01456 -0.01463 1.14701 D42 -1.00708 -0.00032 0.00000 -0.01081 -0.01080 -1.01789 D43 -3.02315 -0.00025 0.00000 -0.01094 -0.01094 -3.03409 D44 -3.01775 -0.00086 0.00000 -0.05365 -0.05357 -3.07132 D45 1.03162 -0.00026 0.00000 -0.05010 -0.04978 0.98183 D46 -0.91108 -0.00123 0.00000 -0.05385 -0.05368 -0.96476 D47 1.14693 0.00041 0.00000 -0.04106 -0.04109 1.10585 D48 -1.08689 0.00101 0.00000 -0.03750 -0.03730 -1.12418 D49 -3.02958 0.00004 0.00000 -0.04126 -0.04120 -3.07077 D50 -0.89402 -0.00025 0.00000 -0.05625 -0.05632 -0.95034 D51 -3.12784 0.00035 0.00000 -0.05269 -0.05253 3.10281 D52 1.21265 -0.00062 0.00000 -0.05645 -0.05643 1.15622 D53 0.05176 0.00032 0.00000 0.00426 0.00425 0.05601 D54 2.22153 -0.00031 0.00000 -0.00024 -0.00030 2.22123 D55 -2.02859 -0.00024 0.00000 -0.00059 -0.00064 -2.02923 D56 -2.10716 0.00065 0.00000 0.00890 0.00895 -2.09821 D57 0.06261 0.00001 0.00000 0.00439 0.00439 0.06701 D58 2.09567 0.00008 0.00000 0.00405 0.00406 2.09973 D59 2.15042 0.00052 0.00000 0.00385 0.00392 2.15434 D60 -1.96299 -0.00012 0.00000 -0.00065 -0.00064 -1.96363 D61 0.07007 -0.00005 0.00000 -0.00100 -0.00097 0.06910 D62 -0.02265 -0.00049 0.00000 0.05091 0.05111 0.02846 D63 1.75865 -0.00032 0.00000 0.06577 0.06566 1.82431 D64 -1.87297 -0.00034 0.00000 0.02323 0.02333 -1.84964 D65 -1.80008 -0.00005 0.00000 0.06517 0.06544 -1.73464 D66 -0.01877 0.00012 0.00000 0.08003 0.07998 0.06121 D67 2.63279 0.00010 0.00000 0.03749 0.03765 2.67044 D68 1.84558 -0.00030 0.00000 0.02833 0.02854 1.87412 D69 -2.65629 -0.00013 0.00000 0.04319 0.04308 -2.61321 D70 -0.00474 -0.00015 0.00000 0.00065 0.00075 -0.00399 D71 -1.21562 0.00066 0.00000 0.02243 0.02209 -1.19352 D72 1.94423 0.00073 0.00000 0.00760 0.00715 1.95138 D73 0.43582 -0.00011 0.00000 -0.00353 -0.00350 0.43232 D74 -2.68752 -0.00005 0.00000 -0.01836 -0.01843 -2.70596 D75 3.10966 0.00002 0.00000 0.02931 0.02955 3.13922 D76 -0.01368 0.00008 0.00000 0.01449 0.01461 0.00094 D77 1.23518 -0.00082 0.00000 -0.04001 -0.03960 1.19558 D78 -1.92127 -0.00097 0.00000 -0.03506 -0.03456 -1.95583 D79 -3.10484 0.00024 0.00000 -0.02095 -0.02114 -3.12598 D80 0.02190 0.00009 0.00000 -0.01599 -0.01610 0.00580 D81 -0.41818 -0.00011 0.00000 -0.06106 -0.06105 -0.47922 D82 2.70856 -0.00026 0.00000 -0.05611 -0.05601 2.65256 D83 0.02741 -0.00003 0.00000 -0.02454 -0.02469 0.00272 D84 -3.09961 -0.00001 0.00000 -0.03658 -0.03665 -3.13626 D85 -0.03038 -0.00004 0.00000 0.02496 0.02517 -0.00521 D86 3.09948 -0.00018 0.00000 0.02881 0.02911 3.12859 Item Value Threshold Converged? Maximum Force 0.011068 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.175443 0.001800 NO RMS Displacement 0.033214 0.001200 NO Predicted change in Energy=-6.377291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359996 0.969070 -0.157698 2 6 0 1.001323 0.749541 -0.368775 3 6 0 0.061513 3.289791 -0.578133 4 6 0 -0.841121 2.276893 -0.242990 5 1 0 -1.005134 0.163285 0.224364 6 1 0 -1.856858 2.520781 0.103343 7 6 0 1.751942 1.582341 -1.351752 8 1 0 2.836742 1.624055 -1.065356 9 1 0 1.707208 1.062357 -2.349198 10 6 0 1.195841 2.994944 -1.498557 11 1 0 2.014877 3.748254 -1.355292 12 1 0 0.815934 3.130633 -2.550310 13 1 0 -0.234525 4.346770 -0.480562 14 1 0 1.435443 -0.238037 -0.139625 15 6 0 1.254265 3.145954 1.235566 16 1 0 1.832773 4.001561 0.879718 17 6 0 1.707401 1.818094 1.343133 18 1 0 2.722502 1.468335 1.134646 19 6 0 0.174996 3.327874 2.238869 20 6 0 0.905520 1.177415 2.424807 21 8 0 0.885494 0.069595 2.936327 22 8 0 -0.545529 4.255053 2.571251 23 8 0 -0.010175 2.118824 2.936916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394968 0.000000 3 C 2.395869 2.716605 0.000000 4 C 1.396122 2.396502 1.397509 0.000000 5 H 1.100665 2.172874 3.399527 2.170866 0.000000 6 H 2.171761 3.395495 2.176221 1.100523 2.509555 7 C 2.502430 1.491050 2.524167 2.904433 3.478410 8 H 3.387032 2.149131 3.273218 3.824808 4.307812 9 H 3.014085 2.125607 3.287316 3.522100 3.845563 10 C 2.884909 2.521126 1.490239 2.498251 3.978824 11 H 3.846833 3.315537 2.151696 3.399830 4.946492 12 H 3.432166 3.234665 2.117537 2.966214 4.451995 13 H 3.395415 3.805243 1.101981 2.169975 4.311880 14 H 2.163570 1.102852 3.811239 3.393862 2.499994 15 C 3.047269 2.894941 2.175512 2.707773 3.876045 16 H 3.883359 3.581296 2.401939 3.374117 4.818254 17 C 2.692112 2.137985 2.926791 3.036650 3.368662 18 H 3.379529 2.395704 3.651326 3.905260 4.053029 19 C 3.404953 3.759046 2.819545 2.880395 3.932628 20 C 2.883448 2.827783 3.767244 3.372943 3.085614 21 O 3.454460 3.376307 4.837359 4.238092 3.307265 22 O 4.275426 4.829608 3.349456 3.452599 4.739376 23 O 3.319781 3.718287 3.705655 3.290480 3.488842 6 7 8 9 10 6 H 0.000000 7 C 4.002676 0.000000 8 H 4.919335 1.122744 0.000000 9 H 4.565581 1.125737 1.799890 0.000000 10 C 3.479926 1.525204 2.181641 2.172552 0.000000 11 H 4.315628 2.181817 2.296029 2.880374 1.121973 12 H 3.815444 2.170221 2.925497 2.261102 1.126465 13 H 2.511404 3.513843 4.145823 4.248470 2.215783 14 H 4.302250 2.209797 2.507589 2.578196 3.515149 15 C 3.369252 3.063785 3.180354 4.170980 2.738914 16 H 4.050784 3.292206 3.231688 4.368134 2.659917 17 C 3.838592 2.705544 2.667186 3.768879 3.117992 18 H 4.810589 2.671546 2.208463 3.651413 3.405142 19 C 3.056190 4.292576 4.572286 5.341405 3.888615 20 C 3.850267 3.891374 4.013769 4.842217 4.333645 21 O 4.642694 4.628905 4.715632 5.440365 5.321859 22 O 3.289050 5.273681 5.620215 6.283228 4.602563 23 O 3.406016 4.667499 4.936387 5.657609 4.679261 11 12 13 14 15 11 H 0.000000 12 H 1.801941 0.000000 13 H 2.486601 2.620365 0.000000 14 H 4.207625 4.188452 4.891369 0.000000 15 C 2.766558 3.811198 2.569738 3.657235 0.000000 16 H 2.256678 3.682061 2.498651 4.378484 1.092412 17 C 3.331900 4.204327 3.673029 2.549550 1.407165 18 H 3.449428 4.469579 4.431512 2.488371 2.231661 19 C 4.059541 4.835901 2.932774 4.467850 1.484768 20 C 4.704150 5.345547 4.448110 2.976682 2.326168 21 O 5.764203 6.283151 5.587827 3.139835 3.534482 22 O 4.714898 5.417406 3.068989 5.609007 2.500683 23 O 5.017861 5.640555 4.085735 4.136389 2.355503 16 17 18 19 20 16 H 0.000000 17 C 2.235621 0.000000 18 H 2.697006 1.093722 0.000000 19 C 2.247081 2.330246 3.341704 0.000000 20 C 3.350059 1.491141 2.247348 2.278752 0.000000 21 O 4.537328 2.504206 2.928674 3.406999 1.220377 22 O 2.929482 3.538748 4.528759 1.220366 3.405707 23 O 3.342637 2.362340 3.337490 1.408318 1.409611 21 22 23 21 O 0.000000 22 O 4.438375 0.000000 23 O 2.236418 2.232440 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 -0.843512 -0.724457 1.426846 2 6 0 -1.295100 -1.365146 0.272930 3 6 0 -1.304134 1.350999 0.322086 4 6 0 -0.826510 0.671431 1.445961 5 1 0 -0.362863 -1.297303 2.234489 6 1 0 -0.302764 1.211489 2.249191 7 6 0 -2.385478 -0.759078 -0.543762 8 1 0 -2.295369 -1.097888 -1.610364 9 1 0 -3.365373 -1.163150 -0.164529 10 6 0 -2.414469 0.764535 -0.480429 11 1 0 -2.409588 1.193404 -1.517188 12 1 0 -3.380551 1.092095 -0.002606 13 1 0 -1.142982 2.436745 0.224362 14 1 0 -1.158362 -2.454252 0.166007 15 6 0 0.267641 0.693687 -1.030806 16 1 0 -0.174807 1.333555 -1.797731 17 6 0 0.277279 -0.713410 -1.020841 18 1 0 -0.111969 -1.362691 -1.810239 19 6 0 1.448427 1.149813 -0.254771 20 6 0 1.476173 -1.128705 -0.237461 21 8 0 1.969827 -2.201228 0.071279 22 8 0 1.914321 2.236731 0.046633 23 8 0 2.153693 0.023245 0.210849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581517 0.8616079 0.6529216 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9048085286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513169908003E-01 A.U. after 15 cycles Convg = 0.4113D-08 -V/T = 0.9989 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 -0.000935098 0.000831418 0.000121241 2 6 0.000512765 0.000008413 0.000096131 3 6 -0.000972735 -0.004033693 0.003549816 4 6 0.003169000 0.002397587 -0.001735534 5 1 0.000122177 0.000026104 0.000334453 6 1 -0.000106426 0.000002980 -0.000706670 7 6 -0.000781367 0.001518007 0.000067740 8 1 -0.000002595 0.000290665 -0.000372413 9 1 -0.000376881 0.000131258 0.000099121 10 6 -0.000484666 -0.001057025 -0.000414039 11 1 0.000184475 -0.000231934 0.000174410 12 1 0.000255281 0.000141750 -0.000048748 13 1 -0.000004715 -0.000133104 -0.000332930 14 1 0.000210435 0.000133336 0.000183828 15 6 -0.000838410 0.003923395 -0.004465788 16 1 0.000698017 0.000000854 0.000348212 17 6 0.001012721 -0.002970050 0.001216184 18 1 -0.000064437 -0.000180198 -0.000394955 19 6 -0.000931593 -0.000168192 0.000905711 20 6 -0.000351542 0.000088295 0.000516057 21 8 -0.000162846 0.000095285 0.000162756 22 8 -0.000513359 0.001307514 0.000367184 23 8 0.000361799 -0.002122666 0.000328234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004465788 RMS 0.001282956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003918790 RMS 0.000556520 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 29 30 32 33 34 36 37 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08075 0.00094 0.00281 0.00703 0.00801 Eigenvalues --- 0.01070 0.01156 0.01549 0.01868 0.02075 Eigenvalues --- 0.02233 0.02553 0.02899 0.03047 0.03137 Eigenvalues --- 0.03438 0.03478 0.03588 0.03696 0.03848 Eigenvalues --- 0.03976 0.04244 0.04406 0.04547 0.05147 Eigenvalues --- 0.06187 0.06349 0.06781 0.07491 0.07715 Eigenvalues --- 0.08543 0.09743 0.10138 0.10301 0.11244 Eigenvalues --- 0.11947 0.13213 0.15251 0.16350 0.20883 Eigenvalues --- 0.27543 0.28846 0.29903 0.32665 0.33631 Eigenvalues --- 0.34924 0.37349 0.39446 0.39615 0.39865 Eigenvalues --- 0.40045 0.40117 0.40623 0.40738 0.40927 Eigenvalues --- 0.44559 0.45382 0.45759 0.49228 0.52196 Eigenvalues --- 0.69780 0.95673 0.96528 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.60451 0.57278 -0.16170 -0.12464 -0.12240 D35 D69 D1 D30 D67 1 0.12236 -0.11936 0.11443 -0.10996 0.10949 RFO step: Lambda0=2.936378838D-05 Lambda=-3.81617829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751365 RMS(Int)= 0.00039066 Iteration 2 RMS(Cart)= 0.00049819 RMS(Int)= 0.00010611 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 0.00008 0.00000 -0.00374 -0.00379 2.63232 R2 2.63829 -0.00058 0.00000 0.00162 0.00156 2.63985 R3 2.07995 0.00003 0.00000 0.00000 0.00000 2.07995 R4 2.81768 0.00001 0.00000 -0.00096 -0.00090 2.81678 R5 2.08409 0.00000 0.00000 -0.00083 -0.00083 2.08326 R6 4.04021 -0.00057 0.00000 0.05187 0.05181 4.09202 R7 2.64091 -0.00392 0.00000 -0.00593 -0.00594 2.63497 R8 2.81614 -0.00037 0.00000 0.00115 0.00120 2.81734 R9 2.08244 -0.00016 0.00000 0.00072 0.00072 2.08317 R10 4.11112 -0.00124 0.00000 -0.03094 -0.03094 4.08019 R11 2.07969 -0.00012 0.00000 0.00016 0.00016 2.07985 R12 2.12168 -0.00009 0.00000 -0.00036 -0.00036 2.12132 R13 2.12734 -0.00013 0.00000 0.00059 0.00059 2.12792 R14 2.88222 -0.00170 0.00000 -0.00341 -0.00327 2.87895 R15 2.12022 0.00000 0.00000 0.00079 0.00079 2.12101 R16 2.12871 -0.00002 0.00000 -0.00066 -0.00066 2.12805 R17 2.06436 0.00026 0.00000 0.00125 0.00125 2.06561 R18 2.65916 0.00260 0.00000 0.00230 0.00223 2.66138 R19 2.80580 0.00208 0.00000 0.00762 0.00762 2.81342 R20 2.06684 0.00007 0.00000 -0.00159 -0.00159 2.06525 R21 2.81785 0.00061 0.00000 -0.00412 -0.00411 2.81374 R22 2.30616 0.00140 0.00000 0.00021 0.00021 2.30636 R23 2.66134 0.00172 0.00000 0.00078 0.00077 2.66210 R24 2.30618 -0.00002 0.00000 0.00032 0.00032 2.30650 R25 2.66378 -0.00047 0.00000 -0.00053 -0.00053 2.66325 A1 2.06517 -0.00043 0.00000 -0.00119 -0.00136 2.06381 A2 2.10518 0.00017 0.00000 0.00149 0.00157 2.10675 A3 2.10018 0.00028 0.00000 -0.00031 -0.00023 2.09995 A4 2.09801 -0.00078 0.00000 -0.00273 -0.00288 2.09513 A5 2.08705 0.00044 0.00000 0.00670 0.00664 2.09368 A6 1.69358 0.00006 0.00000 -0.00589 -0.00586 1.68772 A7 2.02525 0.00030 0.00000 0.00264 0.00272 2.02797 A8 1.65335 0.00042 0.00000 -0.00096 -0.00111 1.65225 A9 1.72256 -0.00042 0.00000 -0.00969 -0.00959 1.71297 A10 2.09018 -0.00006 0.00000 0.00189 0.00171 2.09189 A11 2.09491 -0.00005 0.00000 -0.00181 -0.00193 2.09298 A12 1.67726 0.00057 0.00000 0.01085 0.01090 1.68816 A13 2.03638 -0.00010 0.00000 -0.00717 -0.00706 2.02931 A14 1.65541 0.00030 0.00000 0.00293 0.00277 1.65818 A15 1.70811 -0.00029 0.00000 0.00515 0.00522 1.71333 A16 2.06124 0.00084 0.00000 0.00158 0.00146 2.06270 A17 2.10184 -0.00030 0.00000 -0.00125 -0.00119 2.10065 A18 2.10712 -0.00051 0.00000 -0.00002 0.00003 2.10715 A19 1.91664 0.00022 0.00000 0.00334 0.00345 1.92008 A20 1.88192 -0.00002 0.00000 -0.00490 -0.00480 1.87711 A21 1.97926 0.00011 0.00000 0.00252 0.00220 1.98147 A22 1.85623 0.00008 0.00000 0.00110 0.00105 1.85728 A23 1.92030 -0.00020 0.00000 -0.00118 -0.00110 1.91920 A24 1.90502 -0.00019 0.00000 -0.00107 -0.00097 1.90404 A25 1.98376 0.00004 0.00000 -0.00121 -0.00155 1.98221 A26 1.92191 0.00021 0.00000 -0.00036 -0.00027 1.92165 A27 1.87143 -0.00003 0.00000 0.00330 0.00340 1.87483 A28 1.92132 -0.00020 0.00000 -0.00258 -0.00247 1.91885 A29 1.90117 -0.00002 0.00000 0.00252 0.00261 1.90378 A30 1.85932 0.00000 0.00000 -0.00149 -0.00153 1.85779 A31 1.53778 0.00025 0.00000 0.01151 0.01167 1.54945 A32 1.87829 -0.00022 0.00000 0.00144 0.00123 1.87952 A33 1.72816 0.00053 0.00000 0.01817 0.01828 1.74644 A34 2.20614 0.00002 0.00000 -0.00471 -0.00495 2.20119 A35 2.10493 0.00046 0.00000 -0.00403 -0.00435 2.10057 A36 1.87343 -0.00070 0.00000 -0.00568 -0.00564 1.86780 A37 1.87976 -0.00069 0.00000 -0.00364 -0.00390 1.87586 A38 1.56485 0.00003 0.00000 -0.01975 -0.01957 1.54528 A39 1.76043 0.00042 0.00000 -0.01357 -0.01339 1.74704 A40 2.19699 0.00007 0.00000 0.00545 0.00507 2.20206 A41 1.86264 0.00015 0.00000 0.00477 0.00474 1.86739 A42 2.09438 -0.00009 0.00000 0.01009 0.00969 2.10407 A43 2.35506 -0.00014 0.00000 -0.00273 -0.00272 2.35234 A44 1.90215 -0.00039 0.00000 0.00066 0.00064 1.90278 A45 2.02598 0.00053 0.00000 0.00205 0.00206 2.02804 A46 2.35027 0.00011 0.00000 0.00187 0.00187 2.35213 A47 1.90279 0.00034 0.00000 -0.00022 -0.00021 1.90258 A48 2.03009 -0.00046 0.00000 -0.00166 -0.00167 2.02843 A49 1.88375 0.00059 0.00000 0.00046 0.00043 1.88418 D1 -0.59800 0.00010 0.00000 0.01262 0.01267 -0.58533 D2 2.96011 0.00012 0.00000 -0.00599 -0.00604 2.95407 D3 1.14159 0.00045 0.00000 0.00728 0.00717 1.14876 D4 2.71332 -0.00003 0.00000 0.01277 0.01285 2.72617 D5 -0.01176 -0.00001 0.00000 -0.00584 -0.00586 -0.01762 D6 -1.83028 0.00033 0.00000 0.00742 0.00735 -1.82293 D7 0.03537 -0.00025 0.00000 -0.03515 -0.03515 0.00022 D8 -2.93501 -0.00035 0.00000 -0.03718 -0.03716 -2.97218 D9 3.00774 -0.00014 0.00000 -0.03511 -0.03514 2.97259 D10 0.03736 -0.00024 0.00000 -0.03715 -0.03716 0.00020 D11 2.67985 -0.00005 0.00000 0.03395 0.03390 2.71375 D12 -1.58776 0.00014 0.00000 0.03431 0.03431 -1.55346 D13 0.52362 -0.00004 0.00000 0.03114 0.03112 0.55475 D14 -0.86411 -0.00003 0.00000 0.05292 0.05290 -0.81121 D15 1.15146 0.00017 0.00000 0.05328 0.05331 1.20477 D16 -3.02034 -0.00001 0.00000 0.05011 0.05012 -2.97022 D17 0.91751 -0.00022 0.00000 0.04198 0.04200 0.95951 D18 2.93308 -0.00003 0.00000 0.04235 0.04241 2.97549 D19 -1.23872 -0.00021 0.00000 0.03918 0.03922 -1.19950 D20 -1.02793 0.00030 0.00000 0.02512 0.02505 -1.00288 D21 3.02422 0.00037 0.00000 0.02802 0.02810 3.05232 D22 0.92059 0.00041 0.00000 0.02346 0.02345 0.94403 D23 1.08842 -0.00041 0.00000 0.02113 0.02091 1.10933 D24 -1.14262 -0.00034 0.00000 0.02403 0.02395 -1.11866 D25 3.03694 -0.00030 0.00000 0.01947 0.01930 3.05624 D26 3.13524 -0.00008 0.00000 0.02197 0.02184 -3.12610 D27 0.90420 -0.00001 0.00000 0.02487 0.02489 0.92909 D28 -1.19943 0.00003 0.00000 0.02031 0.02024 -1.17919 D29 0.57245 0.00056 0.00000 0.01665 0.01661 0.58907 D30 -2.74089 0.00069 0.00000 0.01857 0.01851 -2.72238 D31 -2.95144 -0.00011 0.00000 -0.00596 -0.00595 -2.95739 D32 0.01840 0.00002 0.00000 -0.00404 -0.00405 0.01435 D33 -1.15803 -0.00011 0.00000 0.00637 0.00647 -1.15155 D34 1.81182 0.00001 0.00000 0.00829 0.00837 1.82018 D35 -0.59598 -0.00042 0.00000 0.02745 0.02748 -0.56850 D36 -2.76087 -0.00035 0.00000 0.03202 0.03208 -2.72879 D37 1.50611 -0.00044 0.00000 0.03214 0.03215 1.53826 D38 2.91545 0.00022 0.00000 0.04826 0.04823 2.96367 D39 0.75055 0.00029 0.00000 0.05283 0.05283 0.80338 D40 -1.26565 0.00020 0.00000 0.05295 0.05290 -1.21275 D41 1.14701 0.00041 0.00000 0.04221 0.04220 1.18921 D42 -1.01789 0.00047 0.00000 0.04678 0.04680 -0.97109 D43 -3.03409 0.00038 0.00000 0.04690 0.04687 -2.98722 D44 -3.07132 -0.00006 0.00000 0.02333 0.02329 -3.04803 D45 0.98183 -0.00013 0.00000 0.02374 0.02388 1.00571 D46 -0.96476 0.00048 0.00000 0.02216 0.02220 -0.94256 D47 1.10585 -0.00014 0.00000 0.01913 0.01921 1.12506 D48 -1.12418 -0.00021 0.00000 0.01954 0.01981 -1.10438 D49 -3.07077 0.00040 0.00000 0.01796 0.01812 -3.05265 D50 -0.95034 -0.00005 0.00000 0.02501 0.02499 -0.92535 D51 3.10281 -0.00012 0.00000 0.02542 0.02558 3.12839 D52 1.15622 0.00049 0.00000 0.02384 0.02390 1.18012 D53 0.05601 -0.00010 0.00000 -0.04696 -0.04695 0.00906 D54 2.22123 0.00005 0.00000 -0.05033 -0.05035 2.17088 D55 -2.02923 -0.00008 0.00000 -0.05212 -0.05209 -2.08132 D56 -2.09821 -0.00032 0.00000 -0.05225 -0.05222 -2.15043 D57 0.06701 -0.00017 0.00000 -0.05562 -0.05562 0.01139 D58 2.09973 -0.00029 0.00000 -0.05741 -0.05736 2.04237 D59 2.15434 -0.00020 0.00000 -0.05229 -0.05230 2.10204 D60 -1.96363 -0.00004 0.00000 -0.05566 -0.05570 -2.01933 D61 0.06910 -0.00017 0.00000 -0.05744 -0.05744 0.01165 D62 0.02846 0.00024 0.00000 -0.03012 -0.03007 -0.00161 D63 1.82431 -0.00024 0.00000 -0.05665 -0.05675 1.76756 D64 -1.84964 -0.00001 0.00000 -0.01533 -0.01536 -1.86500 D65 -1.73464 0.00008 0.00000 -0.04437 -0.04421 -1.77885 D66 0.06121 -0.00040 0.00000 -0.07090 -0.07089 -0.00968 D67 2.67044 -0.00017 0.00000 -0.02958 -0.02950 2.64094 D68 1.87412 0.00046 0.00000 -0.01140 -0.01131 1.86281 D69 -2.61321 -0.00003 0.00000 -0.03793 -0.03799 -2.65121 D70 -0.00399 0.00020 0.00000 0.00339 0.00340 -0.00059 D71 -1.19352 -0.00044 0.00000 -0.00502 -0.00515 -1.19867 D72 1.95138 -0.00039 0.00000 0.00080 0.00064 1.95202 D73 0.43232 0.00026 0.00000 0.01869 0.01869 0.45101 D74 -2.70596 0.00031 0.00000 0.02450 0.02448 -2.68148 D75 3.13922 -0.00021 0.00000 -0.01217 -0.01209 3.12712 D76 0.00094 -0.00016 0.00000 -0.00635 -0.00631 -0.00537 D77 1.19558 0.00032 0.00000 0.00995 0.01007 1.20565 D78 -1.95583 0.00035 0.00000 0.00852 0.00868 -1.94715 D79 -3.12598 -0.00022 0.00000 0.00206 0.00195 -3.12403 D80 0.00580 -0.00018 0.00000 0.00062 0.00056 0.00636 D81 -0.47922 0.00004 0.00000 0.03889 0.03897 -0.44026 D82 2.65256 0.00008 0.00000 0.03745 0.03757 2.69013 D83 0.00272 0.00004 0.00000 0.00669 0.00663 0.00935 D84 -3.13626 0.00008 0.00000 0.01129 0.01122 -3.12504 D85 -0.00521 0.00009 0.00000 -0.00458 -0.00450 -0.00972 D86 3.12859 0.00012 0.00000 -0.00569 -0.00558 3.12301 Item Value Threshold Converged? Maximum Force 0.003919 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.111715 0.001800 NO RMS Displacement 0.027520 0.001200 NO Predicted change in Energy=-1.951472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364743 0.970590 -0.152754 2 6 0 0.991691 0.740840 -0.371035 3 6 0 0.071754 3.286536 -0.578858 4 6 0 -0.839025 2.280232 -0.259339 5 1 0 -1.011590 0.176482 0.250287 6 1 0 -1.862917 2.528668 0.058876 7 6 0 1.737459 1.563894 -1.365131 8 1 0 2.830894 1.575382 -1.111362 9 1 0 1.648090 1.052768 -2.364505 10 6 0 1.216719 2.990442 -1.486651 11 1 0 2.050944 3.719199 -1.305708 12 1 0 0.864228 3.164987 -2.541840 13 1 0 -0.227938 4.344490 -0.500593 14 1 0 1.430747 -0.239687 -0.123821 15 6 0 1.233623 3.161768 1.236737 16 1 0 1.806624 4.030342 0.901993 17 6 0 1.714251 1.842607 1.347392 18 1 0 2.724207 1.501757 1.106133 19 6 0 0.152731 3.317983 2.248566 20 6 0 0.930905 1.183292 2.428455 21 8 0 0.937452 0.075924 2.941711 22 8 0 -0.579631 4.232689 2.589911 23 8 0 -0.006037 2.102199 2.942228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392962 0.000000 3 C 2.394932 2.714782 0.000000 4 C 1.396949 2.394519 1.394367 0.000000 5 H 1.100664 2.172021 3.396108 2.171465 0.000000 6 H 2.171847 3.395576 2.173481 1.100607 2.508820 7 C 2.498224 1.490576 2.521962 2.893819 3.477321 8 H 3.390694 2.151096 3.290056 3.832893 4.309953 9 H 2.991672 2.121811 3.265439 3.481973 3.831308 10 C 2.891386 2.521100 1.490874 2.497354 3.987567 11 H 3.836627 3.296400 2.152372 3.393735 4.934682 12 H 3.468931 3.256551 2.120398 2.982226 4.499536 13 H 3.394542 3.806649 1.102365 2.166286 4.306998 14 H 2.165500 1.102415 3.806332 3.394145 2.505626 15 C 3.047412 2.916222 2.159142 2.703927 3.863418 16 H 3.897359 3.620157 2.399154 3.378022 4.818640 17 C 2.707964 2.165404 2.914304 3.048331 3.377843 18 H 3.377654 2.400548 3.613882 3.894504 4.055244 19 C 3.397700 3.769326 2.828758 2.889653 3.900999 20 C 2.895960 2.834890 3.769046 3.400024 3.087291 21 O 3.474457 3.379251 4.842713 4.273355 3.324551 22 O 4.267280 4.840378 3.370550 3.463756 4.702472 23 O 3.314834 3.718396 3.715744 3.312944 3.459201 6 7 8 9 10 6 H 0.000000 7 C 3.990150 0.000000 8 H 4.930525 1.122555 0.000000 9 H 4.514225 1.126049 1.800700 0.000000 10 C 3.476500 1.523475 2.179174 2.170551 0.000000 11 H 4.312513 2.178794 2.289552 2.897102 1.122389 12 H 3.821772 2.170409 2.905321 2.259946 1.126117 13 H 2.506666 3.513108 4.171026 4.222451 2.211966 14 H 4.306435 2.210843 2.496022 2.595832 3.512385 15 C 3.372941 3.094635 3.252916 4.193878 2.728824 16 H 4.053567 3.350820 3.336098 4.422792 2.671141 17 C 3.863559 2.726902 2.713626 3.795577 3.097880 18 H 4.815911 2.661706 2.221280 3.661277 3.348318 19 C 3.079059 4.318216 4.636629 5.352356 3.897589 20 C 3.902613 3.897009 4.036582 4.848078 4.321520 21 O 4.708371 4.626332 4.718145 5.441981 5.308747 22 O 3.310084 5.304124 5.691431 6.294512 4.624761 23 O 3.455952 4.677916 4.975672 5.656754 4.679645 11 12 13 14 15 11 H 0.000000 12 H 1.800963 0.000000 13 H 2.496498 2.598219 0.000000 14 H 4.177832 4.214209 4.889568 0.000000 15 C 2.728145 3.796592 2.559944 3.668769 0.000000 16 H 2.242865 3.673817 2.491060 4.407575 1.093072 17 C 3.267093 4.194919 3.666956 2.565305 1.408344 18 H 3.344744 4.419679 4.402030 2.493682 2.234846 19 C 4.049327 4.845371 2.959139 4.463021 1.488800 20 C 4.650730 5.351204 4.462669 2.964595 2.329419 21 O 5.705602 6.294203 5.606091 3.120967 3.537949 22 O 4.728578 5.436873 3.112460 5.604293 2.503166 23 O 4.989071 5.653484 4.114624 4.116969 2.359691 16 17 18 19 20 16 H 0.000000 17 C 2.234524 0.000000 18 H 2.697661 1.092884 0.000000 19 C 2.248572 2.329633 3.349077 0.000000 20 C 3.347038 1.488968 2.250752 2.279214 0.000000 21 O 4.533578 2.503286 2.931695 3.406931 1.220548 22 O 2.929885 3.538113 4.535960 1.220475 3.406847 23 O 3.341562 2.360145 3.344549 1.408725 1.409331 21 22 23 21 O 0.000000 22 O 4.438919 0.000000 23 O 2.235165 2.234306 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 -0.846650 -0.695375 1.438571 2 6 0 -1.304392 -1.357696 0.301845 3 6 0 -1.303744 1.357068 0.292165 4 6 0 -0.845813 0.701568 1.434478 5 1 0 -0.349432 -1.248915 2.249637 6 1 0 -0.347998 1.259892 2.241813 7 6 0 -2.400271 -0.765170 -0.516554 8 1 0 -2.342992 -1.148121 -1.570214 9 1 0 -3.376765 -1.135943 -0.095872 10 6 0 -2.403968 0.758300 -0.516346 11 1 0 -2.360550 1.141363 -1.570450 12 1 0 -3.377425 1.123972 -0.084136 13 1 0 -1.156001 2.444284 0.185671 14 1 0 -1.155044 -2.445260 0.200757 15 6 0 0.276330 0.702290 -1.025606 16 1 0 -0.139397 1.345546 -1.805477 17 6 0 0.278218 -0.706053 -1.024684 18 1 0 -0.142965 -1.352105 -1.799033 19 6 0 1.465288 1.140097 -0.243795 20 6 0 1.469084 -1.139114 -0.242814 21 8 0 1.954339 -2.218073 0.057376 22 8 0 1.945775 2.220837 0.057357 23 8 0 2.155396 0.002211 0.218236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577954 0.8577761 0.6507670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5936008950 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514975984425E-01 A.U. after 15 cycles Convg = 0.3014D-08 -V/T = 0.9989 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 0.000004858 0.000010753 0.000000791 2 6 0.000246744 0.000060936 0.000093222 3 6 -0.000493390 -0.000927266 0.000162590 4 6 0.000740505 0.000773699 -0.000263807 5 1 -0.000010420 -0.000019866 -0.000040096 6 1 0.000032718 0.000021373 -0.000045313 7 6 -0.000245556 0.000349476 0.000113889 8 1 -0.000023821 0.000063550 -0.000107379 9 1 -0.000094973 0.000001636 0.000048472 10 6 -0.000064869 -0.000235466 0.000166112 11 1 -0.000028640 -0.000033216 0.000081689 12 1 0.000023312 -0.000019915 -0.000002327 13 1 0.000087443 -0.000016737 0.000077487 14 1 -0.000006387 0.000043926 0.000087175 15 6 0.000303480 0.000666319 -0.000382244 16 1 0.000038065 -0.000063407 -0.000251829 17 6 -0.000045149 -0.000469657 -0.000269627 18 1 0.000002177 -0.000001628 0.000128709 19 6 -0.000322489 -0.000181140 0.000215892 20 6 -0.000082606 0.000040634 0.000071658 21 8 -0.000063029 0.000002451 -0.000005429 22 8 -0.000133822 0.000293393 0.000074578 23 8 0.000135849 -0.000359847 0.000045787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927266 RMS 0.000249410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001005376 RMS 0.000122606 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08159 0.00136 0.00370 0.00760 0.00811 Eigenvalues --- 0.01045 0.01123 0.01492 0.01863 0.02091 Eigenvalues --- 0.02222 0.02542 0.02917 0.03021 0.03153 Eigenvalues --- 0.03435 0.03490 0.03606 0.03715 0.03855 Eigenvalues --- 0.03981 0.04260 0.04400 0.04551 0.05086 Eigenvalues --- 0.06191 0.06349 0.06773 0.07490 0.07731 Eigenvalues --- 0.08542 0.09747 0.10132 0.10303 0.11246 Eigenvalues --- 0.11939 0.13224 0.15259 0.16348 0.20891 Eigenvalues --- 0.27691 0.28870 0.29979 0.32801 0.33689 Eigenvalues --- 0.35149 0.37438 0.39456 0.39650 0.39866 Eigenvalues --- 0.40047 0.40129 0.40623 0.40743 0.40929 Eigenvalues --- 0.44595 0.45503 0.45818 0.49248 0.52359 Eigenvalues --- 0.69996 0.95689 0.96656 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.60656 0.56875 -0.16258 -0.12531 -0.12529 D35 D69 D1 D67 D30 1 0.12364 -0.11685 0.11411 0.11087 -0.11012 RFO step: Lambda0=6.636326881D-07 Lambda=-1.86278049D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382489 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00010 0.00000 0.00004 0.00004 2.63235 R2 2.63985 0.00005 0.00000 0.00063 0.00063 2.64048 R3 2.07995 0.00001 0.00000 -0.00007 -0.00007 2.07988 R4 2.81678 -0.00015 0.00000 -0.00017 -0.00017 2.81661 R5 2.08326 -0.00002 0.00000 -0.00014 -0.00014 2.08312 R6 4.09202 -0.00027 0.00000 -0.00688 -0.00688 4.08514 R7 2.63497 -0.00101 0.00000 -0.00306 -0.00306 2.63191 R8 2.81734 -0.00030 0.00000 -0.00076 -0.00076 2.81658 R9 2.08317 -0.00003 0.00000 0.00001 0.00001 2.08318 R10 4.08019 -0.00022 0.00000 0.00824 0.00824 4.08842 R11 2.07985 -0.00004 0.00000 0.00008 0.00008 2.07993 R12 2.12132 -0.00005 0.00000 -0.00023 -0.00023 2.12109 R13 2.12792 -0.00004 0.00000 0.00016 0.00016 2.12808 R14 2.87895 -0.00039 0.00000 -0.00168 -0.00168 2.87727 R15 2.12101 -0.00003 0.00000 0.00014 0.00014 2.12115 R16 2.12805 -0.00001 0.00000 0.00001 0.00001 2.12807 R17 2.06561 0.00005 0.00000 -0.00039 -0.00039 2.06522 R18 2.66138 0.00028 0.00000 0.00081 0.00081 2.66219 R19 2.81342 0.00051 0.00000 0.00147 0.00147 2.81490 R20 2.06525 -0.00003 0.00000 0.00008 0.00008 2.06533 R21 2.81374 0.00010 0.00000 0.00062 0.00062 2.81437 R22 2.30636 0.00032 0.00000 0.00026 0.00026 2.30662 R23 2.66210 0.00025 0.00000 0.00042 0.00042 2.66253 R24 2.30650 0.00000 0.00000 0.00005 0.00005 2.30655 R25 2.66325 -0.00012 0.00000 -0.00079 -0.00079 2.66246 A1 2.06381 -0.00010 0.00000 -0.00062 -0.00062 2.06319 A2 2.10675 0.00004 0.00000 0.00050 0.00050 2.10725 A3 2.09995 0.00006 0.00000 0.00023 0.00023 2.10018 A4 2.09513 -0.00018 0.00000 -0.00229 -0.00230 2.09283 A5 2.09368 0.00007 0.00000 0.00028 0.00028 2.09396 A6 1.68772 0.00002 0.00000 0.00071 0.00071 1.68843 A7 2.02797 0.00011 0.00000 0.00112 0.00112 2.02909 A8 1.65225 0.00004 0.00000 0.00328 0.00328 1.65553 A9 1.71297 -0.00007 0.00000 -0.00168 -0.00168 1.71129 A10 2.09189 0.00001 0.00000 0.00182 0.00182 2.09371 A11 2.09298 -0.00001 0.00000 0.00134 0.00133 2.09431 A12 1.68816 0.00009 0.00000 -0.00008 -0.00007 1.68809 A13 2.02931 0.00000 0.00000 -0.00092 -0.00092 2.02839 A14 1.65818 -0.00001 0.00000 -0.00396 -0.00396 1.65422 A15 1.71333 -0.00007 0.00000 -0.00176 -0.00176 1.71157 A16 2.06270 0.00016 0.00000 0.00074 0.00074 2.06344 A17 2.10065 -0.00005 0.00000 -0.00070 -0.00069 2.09996 A18 2.10715 -0.00011 0.00000 -0.00001 -0.00001 2.10714 A19 1.92008 0.00005 0.00000 0.00132 0.00133 1.92141 A20 1.87711 -0.00002 0.00000 -0.00198 -0.00198 1.87514 A21 1.98147 0.00003 0.00000 0.00084 0.00082 1.98229 A22 1.85728 0.00002 0.00000 0.00045 0.00045 1.85773 A23 1.91920 -0.00005 0.00000 -0.00054 -0.00054 1.91865 A24 1.90404 -0.00002 0.00000 -0.00015 -0.00015 1.90390 A25 1.98221 0.00006 0.00000 -0.00019 -0.00021 1.98200 A26 1.92165 -0.00001 0.00000 -0.00064 -0.00063 1.92101 A27 1.87483 -0.00004 0.00000 0.00091 0.00091 1.87574 A28 1.91885 -0.00003 0.00000 -0.00011 -0.00011 1.91874 A29 1.90378 -0.00002 0.00000 0.00021 0.00022 1.90400 A30 1.85779 0.00003 0.00000 -0.00014 -0.00014 1.85765 A31 1.54945 -0.00001 0.00000 -0.00289 -0.00289 1.54656 A32 1.87952 -0.00003 0.00000 -0.00276 -0.00276 1.87676 A33 1.74644 0.00003 0.00000 -0.00045 -0.00045 1.74599 A34 2.20119 0.00000 0.00000 0.00018 0.00016 2.20135 A35 2.10057 0.00015 0.00000 0.00397 0.00397 2.10454 A36 1.86780 -0.00013 0.00000 -0.00078 -0.00079 1.86701 A37 1.87586 -0.00009 0.00000 0.00232 0.00231 1.87817 A38 1.54528 0.00003 0.00000 0.00202 0.00202 1.54731 A39 1.74704 0.00003 0.00000 -0.00141 -0.00140 1.74563 A40 2.20206 0.00001 0.00000 -0.00046 -0.00047 2.20159 A41 1.86739 0.00005 0.00000 0.00022 0.00022 1.86761 A42 2.10407 -0.00004 0.00000 -0.00141 -0.00141 2.10266 A43 2.35234 -0.00003 0.00000 -0.00061 -0.00061 2.35173 A44 1.90278 -0.00009 0.00000 0.00019 0.00019 1.90297 A45 2.02804 0.00012 0.00000 0.00042 0.00042 2.02845 A46 2.35213 0.00001 0.00000 -0.00016 -0.00016 2.35197 A47 1.90258 0.00009 0.00000 0.00028 0.00027 1.90285 A48 2.02843 -0.00009 0.00000 -0.00010 -0.00010 2.02833 A49 1.88418 0.00009 0.00000 0.00012 0.00012 1.88431 D1 -0.58533 0.00001 0.00000 -0.00268 -0.00267 -0.58800 D2 2.95407 -0.00002 0.00000 -0.00035 -0.00035 2.95372 D3 1.14876 0.00003 0.00000 0.00112 0.00112 1.14987 D4 2.72617 -0.00001 0.00000 -0.00348 -0.00348 2.72269 D5 -0.01762 -0.00003 0.00000 -0.00116 -0.00116 -0.01878 D6 -1.82293 0.00002 0.00000 0.00031 0.00031 -1.82262 D7 0.00022 0.00002 0.00000 0.00075 0.00075 0.00097 D8 -2.97218 0.00000 0.00000 0.00053 0.00053 -2.97164 D9 2.97259 0.00003 0.00000 0.00158 0.00158 2.97417 D10 0.00020 0.00002 0.00000 0.00136 0.00136 0.00156 D11 2.71375 -0.00002 0.00000 0.00910 0.00910 2.72285 D12 -1.55346 0.00001 0.00000 0.00923 0.00923 -1.54423 D13 0.55475 -0.00002 0.00000 0.00819 0.00819 0.56293 D14 -0.81121 0.00000 0.00000 0.00671 0.00671 -0.80450 D15 1.20477 0.00003 0.00000 0.00684 0.00684 1.21161 D16 -2.97022 0.00000 0.00000 0.00580 0.00580 -2.96441 D17 0.95951 -0.00004 0.00000 0.00672 0.00673 0.96624 D18 2.97549 -0.00001 0.00000 0.00686 0.00686 2.98235 D19 -1.19950 -0.00004 0.00000 0.00581 0.00582 -1.19368 D20 -1.00288 0.00006 0.00000 -0.00186 -0.00186 -1.00474 D21 3.05232 0.00006 0.00000 -0.00262 -0.00262 3.04970 D22 0.94403 0.00009 0.00000 -0.00146 -0.00146 0.94257 D23 1.10933 -0.00012 0.00000 -0.00347 -0.00347 1.10585 D24 -1.11866 -0.00012 0.00000 -0.00423 -0.00423 -1.12290 D25 3.05624 -0.00008 0.00000 -0.00307 -0.00308 3.05316 D26 -3.12610 0.00000 0.00000 -0.00194 -0.00194 -3.12804 D27 0.92909 0.00000 0.00000 -0.00269 -0.00270 0.92640 D28 -1.17919 0.00003 0.00000 -0.00154 -0.00154 -1.18073 D29 0.58907 0.00002 0.00000 -0.00326 -0.00326 0.58581 D30 -2.72238 0.00004 0.00000 -0.00311 -0.00311 -2.72549 D31 -2.95739 0.00001 0.00000 0.00282 0.00282 -2.95457 D32 0.01435 0.00004 0.00000 0.00297 0.00297 0.01732 D33 -1.15155 -0.00002 0.00000 0.00104 0.00104 -1.15051 D34 1.82018 0.00000 0.00000 0.00119 0.00119 1.82137 D35 -0.56850 -0.00004 0.00000 0.00863 0.00862 -0.55987 D36 -2.72879 -0.00004 0.00000 0.00941 0.00941 -2.71939 D37 1.53826 -0.00005 0.00000 0.00940 0.00940 1.54766 D38 2.96367 -0.00003 0.00000 0.00229 0.00229 2.96596 D39 0.80338 -0.00003 0.00000 0.00307 0.00307 0.80645 D40 -1.21275 -0.00004 0.00000 0.00306 0.00306 -1.20969 D41 1.18921 0.00006 0.00000 0.00652 0.00651 1.19572 D42 -0.97109 0.00006 0.00000 0.00730 0.00730 -0.96379 D43 -2.98722 0.00005 0.00000 0.00729 0.00729 -2.97993 D44 -3.04803 -0.00003 0.00000 -0.00367 -0.00367 -3.05170 D45 1.00571 -0.00002 0.00000 -0.00214 -0.00214 1.00358 D46 -0.94256 0.00012 0.00000 -0.00022 -0.00021 -0.94277 D47 1.12506 -0.00005 0.00000 -0.00477 -0.00476 1.12030 D48 -1.10438 -0.00004 0.00000 -0.00324 -0.00323 -1.10761 D49 -3.05265 0.00010 0.00000 -0.00132 -0.00131 -3.05396 D50 -0.92535 -0.00003 0.00000 -0.00270 -0.00270 -0.92806 D51 3.12839 -0.00002 0.00000 -0.00117 -0.00117 3.12722 D52 1.18012 0.00012 0.00000 0.00075 0.00075 1.18087 D53 0.00906 -0.00004 0.00000 -0.01078 -0.01078 -0.00172 D54 2.17088 -0.00002 0.00000 -0.01185 -0.01185 2.15903 D55 -2.08132 -0.00001 0.00000 -0.01195 -0.01195 -2.09328 D56 -2.15043 -0.00008 0.00000 -0.01271 -0.01271 -2.16314 D57 0.01139 -0.00007 0.00000 -0.01377 -0.01377 -0.00239 D58 2.04237 -0.00006 0.00000 -0.01388 -0.01388 2.02849 D59 2.10204 -0.00006 0.00000 -0.01286 -0.01286 2.08918 D60 -2.01933 -0.00005 0.00000 -0.01392 -0.01393 -2.03326 D61 0.01165 -0.00004 0.00000 -0.01403 -0.01403 -0.00238 D62 -0.00161 0.00007 0.00000 0.00235 0.00235 0.00074 D63 1.76756 0.00004 0.00000 0.00668 0.00668 1.77424 D64 -1.86500 0.00005 0.00000 0.00288 0.00288 -1.86213 D65 -1.77885 0.00010 0.00000 0.00833 0.00833 -1.77051 D66 -0.00968 0.00008 0.00000 0.01267 0.01267 0.00299 D67 2.64094 0.00008 0.00000 0.00887 0.00886 2.64980 D68 1.86281 0.00003 0.00000 0.00035 0.00036 1.86317 D69 -2.65121 0.00001 0.00000 0.00469 0.00469 -2.64652 D70 -0.00059 0.00001 0.00000 0.00089 0.00089 0.00030 D71 -1.19867 -0.00006 0.00000 -0.00354 -0.00354 -1.20221 D72 1.95202 -0.00006 0.00000 -0.00298 -0.00298 1.94904 D73 0.45101 -0.00002 0.00000 -0.00633 -0.00634 0.44468 D74 -2.68148 -0.00002 0.00000 -0.00577 -0.00578 -2.68726 D75 3.12712 0.00000 0.00000 -0.00010 -0.00010 3.12703 D76 -0.00537 0.00000 0.00000 0.00046 0.00046 -0.00491 D77 1.20565 0.00003 0.00000 -0.00598 -0.00598 1.19967 D78 -1.94715 0.00004 0.00000 -0.00399 -0.00399 -1.95114 D79 -3.12403 -0.00004 0.00000 -0.00395 -0.00395 -3.12798 D80 0.00636 -0.00003 0.00000 -0.00196 -0.00196 0.00440 D81 -0.44026 -0.00002 0.00000 -0.00721 -0.00721 -0.44747 D82 2.69013 0.00000 0.00000 -0.00522 -0.00522 2.68491 D83 0.00935 -0.00002 0.00000 -0.00169 -0.00169 0.00766 D84 -3.12504 -0.00001 0.00000 -0.00124 -0.00124 -3.12628 D85 -0.00972 0.00003 0.00000 0.00224 0.00224 -0.00748 D86 3.12301 0.00004 0.00000 0.00382 0.00382 3.12682 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.020249 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-9.012677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362634 0.969270 -0.151145 2 6 0 0.994377 0.741699 -0.368237 3 6 0 0.069175 3.284764 -0.581231 4 6 0 -0.838592 2.278454 -0.260231 5 1 0 -1.008823 0.174712 0.251960 6 1 0 -1.863007 2.525508 0.057527 7 6 0 1.735549 1.564024 -1.366228 8 1 0 2.830737 1.573780 -1.120615 9 1 0 1.637375 1.052466 -2.364649 10 6 0 1.217497 2.990849 -1.484820 11 1 0 2.051721 3.717813 -1.296362 12 1 0 0.871047 3.170305 -2.541193 13 1 0 -0.230351 4.342750 -0.502684 14 1 0 1.435403 -0.237362 -0.119059 15 6 0 1.235050 3.163534 1.237223 16 1 0 1.807116 4.030229 0.896723 17 6 0 1.713948 1.843217 1.347017 18 1 0 2.724830 1.502352 1.109489 19 6 0 0.153731 3.319466 2.249785 20 6 0 0.928568 1.183373 2.426737 21 8 0 0.931159 0.074225 2.936233 22 8 0 -0.577542 4.234936 2.591907 23 8 0 -0.005898 2.103021 2.942545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392981 0.000000 3 C 2.394357 2.714506 0.000000 4 C 1.397282 2.394380 1.392745 0.000000 5 H 1.100626 2.172310 3.395395 2.171877 0.000000 6 H 2.171759 3.395275 2.172051 1.100651 2.508720 7 C 2.496504 1.490484 2.520708 2.891339 3.475673 8 H 3.391596 2.151894 3.293118 3.834162 4.310867 9 H 2.984386 2.120303 3.259292 3.473044 3.823540 10 C 2.891761 2.520955 1.490471 2.496923 3.987923 11 H 3.833422 3.291906 2.151612 3.391051 4.931308 12 H 3.475465 3.261147 2.120743 2.986813 4.506573 13 H 3.394325 3.805996 1.102370 2.165653 4.306744 14 H 2.165624 1.102340 3.805989 3.394159 2.506333 15 C 3.048763 2.915598 2.163501 2.706607 3.865071 16 H 3.895550 3.615950 2.400105 3.377428 4.817701 17 C 2.705636 2.161763 2.915729 3.047644 3.375877 18 H 3.377249 2.399319 3.617739 3.895695 4.054399 19 C 3.399193 3.769032 2.832491 2.892851 3.902860 20 C 2.891110 2.830421 3.768590 3.397330 3.082294 21 O 3.465099 3.371801 4.839745 4.267087 3.313450 22 O 4.270256 4.841083 3.374888 3.468523 4.706036 23 O 3.314147 3.716857 3.717412 3.313900 3.458827 6 7 8 9 10 6 H 0.000000 7 C 3.987623 0.000000 8 H 4.932041 1.122433 0.000000 9 H 4.504382 1.126132 1.800972 0.000000 10 C 3.476331 1.522587 2.177905 2.169729 0.000000 11 H 4.310418 2.177992 2.287931 2.901205 1.122463 12 H 3.826769 2.169803 2.899537 2.259130 1.126125 13 H 2.506345 3.511665 4.173643 4.216786 2.210994 14 H 4.306291 2.211450 2.496058 2.597522 3.511998 15 C 3.375902 3.096270 3.260818 4.194276 2.727572 16 H 4.054409 3.347870 3.339400 4.419550 2.664527 17 C 3.863018 2.727657 2.721951 3.795736 3.095613 18 H 4.816816 2.666768 2.233759 3.668049 3.349345 19 C 3.082790 4.319638 4.644715 5.351027 3.897032 20 C 3.899662 3.896498 4.044053 4.845298 4.318648 21 O 4.701393 4.623605 4.723884 5.436455 5.304187 22 O 3.316269 5.305751 5.699204 6.292965 4.624891 23 O 3.456975 4.678535 4.983559 5.654230 4.678301 11 12 13 14 15 11 H 0.000000 12 H 1.800933 0.000000 13 H 2.495662 2.596772 0.000000 14 H 4.172445 4.218700 4.888694 0.000000 15 C 2.719050 3.795915 2.562270 3.666843 0.000000 16 H 2.228689 3.665373 2.491441 4.402535 1.092867 17 C 3.258167 4.194022 3.667336 2.560424 1.408771 18 H 3.339081 4.421092 4.404550 2.489690 2.235014 19 C 4.041807 4.846676 2.961539 4.461516 1.489579 20 C 4.641801 5.350844 4.461643 2.959129 2.330217 21 O 5.696162 6.292180 5.603174 3.112259 3.538759 22 O 4.722189 5.438802 3.115871 5.603814 2.503709 23 O 4.980932 5.655044 4.115382 4.114385 2.360670 16 17 18 19 20 16 H 0.000000 17 C 2.234830 0.000000 18 H 2.697708 1.092928 0.000000 19 C 2.251587 2.329931 3.348541 0.000000 20 C 3.349235 1.489298 2.250210 2.279161 0.000000 21 O 4.536174 2.503538 2.931518 3.406933 1.220576 22 O 2.932941 3.538502 4.535443 1.220612 3.407005 23 O 3.344629 2.360314 3.343318 1.408949 1.408914 21 22 23 21 O 0.000000 22 O 4.439173 0.000000 23 O 2.234755 2.234902 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 -0.845992 -0.699793 1.435222 2 6 0 -1.303957 -1.356969 0.295579 3 6 0 -1.303402 1.357535 0.298948 4 6 0 -0.845211 0.697488 1.436550 5 1 0 -0.349441 -1.256660 2.244366 6 1 0 -0.346699 1.252057 2.246099 7 6 0 -2.402206 -0.759659 -0.515969 8 1 0 -2.354179 -1.141773 -1.570264 9 1 0 -3.376650 -1.127438 -0.087751 10 6 0 -2.401183 0.762927 -0.515191 11 1 0 -2.350125 1.146155 -1.568972 12 1 0 -3.376105 1.131692 -0.088933 13 1 0 -1.153793 2.444727 0.194781 14 1 0 -1.154676 -2.443964 0.189223 15 6 0 0.277466 0.705225 -1.026225 16 1 0 -0.143043 1.349967 -1.802008 17 6 0 0.276658 -0.703546 -1.026507 18 1 0 -0.142220 -1.347741 -1.803710 19 6 0 1.468105 1.139196 -0.243348 20 6 0 1.466121 -1.139964 -0.243737 21 8 0 1.946794 -2.220397 0.058624 22 8 0 1.950900 2.218774 0.058831 23 8 0 2.155872 -0.001084 0.216949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578419 0.8581366 0.6509703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6239001371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515035876691E-01 A.U. after 13 cycles Convg = 0.6803D-08 -V/T = 0.9989 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 -0.000055469 -0.000046961 0.000010205 2 6 -0.000008791 -0.000030884 -0.000026491 3 6 0.000102525 0.000218078 -0.000018857 4 6 -0.000145907 -0.000071323 0.000012634 5 1 0.000007213 0.000008398 0.000034957 6 1 -0.000013135 -0.000005548 -0.000030212 7 6 0.000144167 -0.000201131 -0.000046101 8 1 0.000013455 -0.000031624 0.000011832 9 1 0.000012863 -0.000003557 -0.000015852 10 6 -0.000052974 0.000169888 -0.000039821 11 1 0.000002766 0.000026366 -0.000035608 12 1 -0.000012580 -0.000002351 0.000007867 13 1 -0.000025697 -0.000004744 0.000055226 14 1 0.000008641 -0.000019963 0.000005804 15 6 -0.000105149 -0.000510481 0.000284819 16 1 -0.000072733 0.000040362 0.000060616 17 6 -0.000051476 0.000328766 0.000126421 18 1 -0.000001830 0.000001114 -0.000072093 19 6 0.000137698 0.000140893 -0.000209213 20 6 -0.000006545 0.000000768 -0.000039393 21 8 0.000039266 0.000018426 0.000027291 22 8 0.000080255 -0.000083850 -0.000003217 23 8 0.000003438 0.000059357 -0.000100815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510481 RMS 0.000108254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314445 RMS 0.000049332 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08260 0.00046 0.00384 0.00813 0.00827 Eigenvalues --- 0.01048 0.01147 0.01432 0.01862 0.02089 Eigenvalues --- 0.02206 0.02540 0.02931 0.03009 0.03176 Eigenvalues --- 0.03430 0.03483 0.03617 0.03725 0.03848 Eigenvalues --- 0.03985 0.04263 0.04409 0.04568 0.05070 Eigenvalues --- 0.06186 0.06346 0.06770 0.07491 0.07763 Eigenvalues --- 0.08537 0.09749 0.10127 0.10306 0.11251 Eigenvalues --- 0.11933 0.13240 0.15271 0.16349 0.20922 Eigenvalues --- 0.27752 0.28888 0.30014 0.32868 0.33725 Eigenvalues --- 0.35267 0.37509 0.39464 0.39680 0.39866 Eigenvalues --- 0.40048 0.40139 0.40626 0.40746 0.40931 Eigenvalues --- 0.44615 0.45618 0.45901 0.49293 0.52452 Eigenvalues --- 0.70091 0.95699 0.96717 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.60442 -0.56982 0.16253 0.12757 -0.12646 R18 D69 D1 D67 D30 1 0.12582 0.11596 -0.11338 -0.11093 0.11003 RFO step: Lambda0=4.129221172D-08 Lambda=-3.49626860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392630 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00009 0.00000 0.00044 0.00044 2.63279 R2 2.64048 0.00005 0.00000 0.00002 0.00003 2.64051 R3 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R4 2.81661 0.00005 0.00000 0.00006 0.00006 2.81666 R5 2.08312 0.00002 0.00000 0.00004 0.00004 2.08316 R6 4.08514 0.00008 0.00000 0.00098 0.00098 4.08612 R7 2.63191 0.00016 0.00000 0.00037 0.00037 2.63228 R8 2.81658 0.00007 0.00000 0.00056 0.00056 2.81714 R9 2.08318 0.00001 0.00000 -0.00003 -0.00003 2.08315 R10 4.08842 0.00004 0.00000 -0.00038 -0.00038 4.08805 R11 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07992 R12 2.12109 0.00002 0.00000 -0.00013 -0.00013 2.12096 R13 2.12808 0.00001 0.00000 0.00004 0.00004 2.12812 R14 2.87727 0.00022 0.00000 0.00127 0.00127 2.87854 R15 2.12115 0.00001 0.00000 0.00003 0.00003 2.12117 R16 2.12807 0.00000 0.00000 -0.00008 -0.00008 2.12798 R17 2.06522 -0.00002 0.00000 0.00016 0.00016 2.06538 R18 2.66219 -0.00024 0.00000 -0.00123 -0.00123 2.66096 R19 2.81490 -0.00031 0.00000 -0.00140 -0.00140 2.81350 R20 2.06533 0.00001 0.00000 0.00006 0.00006 2.06539 R21 2.81437 -0.00007 0.00000 -0.00013 -0.00013 2.81424 R22 2.30662 -0.00011 0.00000 -0.00012 -0.00012 2.30650 R23 2.66253 -0.00009 0.00000 -0.00010 -0.00010 2.66243 R24 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30655 R25 2.66246 -0.00004 0.00000 0.00021 0.00021 2.66267 A1 2.06319 0.00001 0.00000 -0.00002 -0.00002 2.06317 A2 2.10725 0.00000 0.00000 0.00004 0.00004 2.10729 A3 2.10018 -0.00001 0.00000 -0.00009 -0.00009 2.10010 A4 2.09283 0.00004 0.00000 -0.00085 -0.00085 2.09198 A5 2.09396 -0.00001 0.00000 0.00024 0.00024 2.09419 A6 1.68843 -0.00004 0.00000 0.00077 0.00077 1.68921 A7 2.02909 -0.00003 0.00000 0.00014 0.00014 2.02924 A8 1.65553 0.00001 0.00000 0.00117 0.00117 1.65670 A9 1.71129 0.00003 0.00000 -0.00076 -0.00076 1.71053 A10 2.09371 0.00001 0.00000 0.00009 0.00008 2.09379 A11 2.09431 -0.00001 0.00000 -0.00073 -0.00073 2.09358 A12 1.68809 -0.00003 0.00000 0.00013 0.00013 1.68822 A13 2.02839 0.00001 0.00000 0.00072 0.00072 2.02911 A14 1.65422 0.00001 0.00000 -0.00056 -0.00056 1.65366 A15 1.71157 0.00002 0.00000 0.00025 0.00025 1.71182 A16 2.06344 -0.00003 0.00000 0.00006 0.00006 2.06350 A17 2.09996 0.00001 0.00000 0.00011 0.00011 2.10006 A18 2.10714 0.00001 0.00000 -0.00003 -0.00003 2.10711 A19 1.92141 0.00000 0.00000 0.00036 0.00037 1.92178 A20 1.87514 0.00001 0.00000 -0.00025 -0.00025 1.87489 A21 1.98229 -0.00005 0.00000 -0.00058 -0.00059 1.98170 A22 1.85773 -0.00001 0.00000 0.00037 0.00037 1.85810 A23 1.91865 0.00002 0.00000 0.00057 0.00058 1.91923 A24 1.90390 0.00003 0.00000 -0.00045 -0.00044 1.90345 A25 1.98200 0.00000 0.00000 0.00018 0.00017 1.98217 A26 1.92101 0.00000 0.00000 0.00012 0.00012 1.92113 A27 1.87574 0.00000 0.00000 0.00013 0.00013 1.87588 A28 1.91874 -0.00001 0.00000 0.00008 0.00009 1.91883 A29 1.90400 0.00002 0.00000 -0.00024 -0.00024 1.90376 A30 1.85765 -0.00001 0.00000 -0.00030 -0.00031 1.85734 A31 1.54656 -0.00002 0.00000 -0.00087 -0.00087 1.54569 A32 1.87676 0.00004 0.00000 0.00034 0.00033 1.87709 A33 1.74599 -0.00006 0.00000 0.00144 0.00144 1.74743 A34 2.20135 0.00000 0.00000 0.00133 0.00133 2.20268 A35 2.10454 -0.00009 0.00000 -0.00295 -0.00295 2.10159 A36 1.86701 0.00010 0.00000 0.00109 0.00109 1.86810 A37 1.87817 0.00004 0.00000 0.00006 0.00006 1.87823 A38 1.54731 -0.00002 0.00000 0.00050 0.00051 1.54781 A39 1.74563 -0.00002 0.00000 -0.00134 -0.00134 1.74430 A40 2.20159 0.00000 0.00000 -0.00026 -0.00026 2.20132 A41 1.86761 -0.00002 0.00000 -0.00037 -0.00037 1.86724 A42 2.10266 0.00002 0.00000 0.00100 0.00100 2.10366 A43 2.35173 0.00002 0.00000 0.00065 0.00065 2.35238 A44 1.90297 0.00000 0.00000 -0.00056 -0.00056 1.90241 A45 2.02845 -0.00001 0.00000 -0.00010 -0.00010 2.02836 A46 2.35197 0.00002 0.00000 0.00008 0.00008 2.35205 A47 1.90285 -0.00006 0.00000 -0.00031 -0.00031 1.90254 A48 2.02833 0.00004 0.00000 0.00022 0.00022 2.02855 A49 1.88431 -0.00002 0.00000 0.00012 0.00012 1.88443 D1 -0.58800 -0.00002 0.00000 -0.00111 -0.00111 -0.58911 D2 2.95372 -0.00001 0.00000 0.00019 0.00019 2.95391 D3 1.14987 -0.00002 0.00000 0.00055 0.00055 1.15042 D4 2.72269 0.00000 0.00000 -0.00062 -0.00062 2.72207 D5 -0.01878 0.00001 0.00000 0.00068 0.00068 -0.01809 D6 -1.82262 0.00000 0.00000 0.00104 0.00104 -1.82159 D7 0.00097 -0.00002 0.00000 -0.00292 -0.00292 -0.00195 D8 -2.97164 0.00000 0.00000 -0.00385 -0.00385 -2.97549 D9 2.97417 -0.00004 0.00000 -0.00339 -0.00339 2.97078 D10 0.00156 -0.00002 0.00000 -0.00433 -0.00433 -0.00277 D11 2.72285 0.00001 0.00000 0.00733 0.00733 2.73017 D12 -1.54423 0.00000 0.00000 0.00781 0.00781 -1.53641 D13 0.56293 0.00002 0.00000 0.00672 0.00672 0.56965 D14 -0.80450 0.00001 0.00000 0.00611 0.00610 -0.79839 D15 1.21161 0.00000 0.00000 0.00659 0.00659 1.21820 D16 -2.96441 0.00002 0.00000 0.00550 0.00550 -2.95892 D17 0.96624 0.00004 0.00000 0.00588 0.00588 0.97212 D18 2.98235 0.00003 0.00000 0.00637 0.00637 2.98872 D19 -1.19368 0.00005 0.00000 0.00527 0.00527 -1.18840 D20 -1.00474 0.00000 0.00000 0.00438 0.00438 -1.00036 D21 3.04970 0.00000 0.00000 0.00445 0.00445 3.05415 D22 0.94257 -0.00001 0.00000 0.00344 0.00344 0.94601 D23 1.10585 0.00004 0.00000 0.00386 0.00386 1.10972 D24 -1.12290 0.00004 0.00000 0.00394 0.00394 -1.11896 D25 3.05316 0.00003 0.00000 0.00293 0.00293 3.05609 D26 -3.12804 0.00001 0.00000 0.00412 0.00412 -3.12392 D27 0.92640 0.00001 0.00000 0.00420 0.00420 0.93059 D28 -1.18073 0.00000 0.00000 0.00318 0.00318 -1.17755 D29 0.58581 0.00003 0.00000 0.00106 0.00106 0.58686 D30 -2.72549 0.00001 0.00000 0.00201 0.00201 -2.72348 D31 -2.95457 0.00004 0.00000 0.00142 0.00142 -2.95314 D32 0.01732 0.00001 0.00000 0.00237 0.00237 0.01969 D33 -1.15051 0.00003 0.00000 0.00161 0.00161 -1.14890 D34 1.82137 0.00001 0.00000 0.00256 0.00256 1.82394 D35 -0.55987 -0.00002 0.00000 0.00479 0.00479 -0.55508 D36 -2.71939 -0.00001 0.00000 0.00446 0.00446 -2.71493 D37 1.54766 0.00000 0.00000 0.00469 0.00469 1.55235 D38 2.96596 -0.00002 0.00000 0.00475 0.00475 2.97071 D39 0.80645 -0.00001 0.00000 0.00442 0.00442 0.81087 D40 -1.20969 0.00000 0.00000 0.00465 0.00465 -1.20504 D41 1.19572 -0.00005 0.00000 0.00462 0.00462 1.20035 D42 -0.96379 -0.00004 0.00000 0.00429 0.00429 -0.95950 D43 -2.97993 -0.00003 0.00000 0.00452 0.00452 -2.97541 D44 -3.05170 0.00003 0.00000 0.00496 0.00496 -3.04674 D45 1.00358 0.00002 0.00000 0.00379 0.00379 1.00737 D46 -0.94277 -0.00008 0.00000 0.00190 0.00190 -0.94088 D47 1.12030 0.00002 0.00000 0.00495 0.00495 1.12525 D48 -1.10761 0.00002 0.00000 0.00378 0.00379 -1.10382 D49 -3.05396 -0.00008 0.00000 0.00189 0.00190 -3.05206 D50 -0.92806 0.00001 0.00000 0.00429 0.00429 -0.92377 D51 3.12722 0.00000 0.00000 0.00312 0.00312 3.13034 D52 1.18087 -0.00009 0.00000 0.00123 0.00123 1.18210 D53 -0.00172 0.00000 0.00000 -0.00800 -0.00800 -0.00972 D54 2.15903 0.00000 0.00000 -0.00765 -0.00765 2.15138 D55 -2.09328 0.00000 0.00000 -0.00811 -0.00811 -2.10138 D56 -2.16314 0.00002 0.00000 -0.00849 -0.00849 -2.17163 D57 -0.00239 0.00002 0.00000 -0.00814 -0.00814 -0.01053 D58 2.02849 0.00002 0.00000 -0.00860 -0.00860 2.01989 D59 2.08918 0.00001 0.00000 -0.00901 -0.00901 2.08017 D60 -2.03326 0.00001 0.00000 -0.00866 -0.00866 -2.04192 D61 -0.00238 0.00001 0.00000 -0.00911 -0.00911 -0.01149 D62 0.00074 -0.00002 0.00000 -0.00488 -0.00488 -0.00414 D63 1.77424 -0.00001 0.00000 -0.00429 -0.00429 1.76995 D64 -1.86213 0.00000 0.00000 -0.00324 -0.00324 -1.86537 D65 -1.77051 -0.00004 0.00000 -0.00462 -0.00462 -1.77514 D66 0.00299 -0.00002 0.00000 -0.00403 -0.00403 -0.00104 D67 2.64980 -0.00002 0.00000 -0.00298 -0.00298 2.64682 D68 1.86317 -0.00002 0.00000 -0.00266 -0.00266 1.86051 D69 -2.64652 -0.00001 0.00000 -0.00207 -0.00207 -2.64858 D70 0.00030 -0.00001 0.00000 -0.00102 -0.00102 -0.00072 D71 -1.20221 0.00004 0.00000 -0.00089 -0.00089 -1.20310 D72 1.94904 0.00005 0.00000 0.00045 0.00045 1.94949 D73 0.44468 -0.00004 0.00000 -0.00170 -0.00171 0.44297 D74 -2.68726 -0.00002 0.00000 -0.00036 -0.00036 -2.68762 D75 3.12703 -0.00002 0.00000 -0.00217 -0.00217 3.12485 D76 -0.00491 -0.00001 0.00000 -0.00083 -0.00083 -0.00574 D77 1.19967 0.00000 0.00000 0.00436 0.00436 1.20403 D78 -1.95114 -0.00001 0.00000 0.00314 0.00314 -1.94800 D79 -3.12798 0.00003 0.00000 0.00377 0.00377 -3.12421 D80 0.00440 0.00002 0.00000 0.00255 0.00255 0.00695 D81 -0.44747 0.00003 0.00000 0.00435 0.00435 -0.44312 D82 2.68491 0.00002 0.00000 0.00313 0.00313 2.68804 D83 0.00766 0.00002 0.00000 0.00243 0.00243 0.01010 D84 -3.12628 0.00003 0.00000 0.00349 0.00349 -3.12279 D85 -0.00748 -0.00002 0.00000 -0.00307 -0.00307 -0.01055 D86 3.12682 -0.00003 0.00000 -0.00404 -0.00403 3.12279 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.017014 0.001800 NO RMS Displacement 0.003927 0.001200 NO Predicted change in Energy=-1.728160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363542 0.970224 -0.150602 2 6 0 0.993658 0.741640 -0.366934 3 6 0 0.069990 3.285352 -0.582157 4 6 0 -0.838958 2.279371 -0.262629 5 1 0 -1.010057 0.176949 0.254501 6 1 0 -1.864540 2.526901 0.050955 7 6 0 1.733991 1.561237 -1.367834 8 1 0 2.830321 1.566150 -1.127551 9 1 0 1.628372 1.050794 -2.366090 10 6 0 1.220452 2.990667 -1.483258 11 1 0 2.056339 3.714510 -1.290126 12 1 0 0.878032 3.174524 -2.540141 13 1 0 -0.229955 4.343245 -0.504184 14 1 0 1.434466 -0.237038 -0.115789 15 6 0 1.232616 3.163975 1.238129 16 1 0 1.801622 4.033752 0.900093 17 6 0 1.714943 1.845503 1.346743 18 1 0 2.726327 1.507554 1.107050 19 6 0 0.151274 3.317551 2.249936 20 6 0 0.932206 1.183534 2.426989 21 8 0 0.940070 0.075336 2.938495 22 8 0 -0.580960 4.231530 2.593756 23 8 0 -0.006228 2.100119 2.941341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.394578 2.714766 0.000000 4 C 1.397296 2.394573 1.392940 0.000000 5 H 1.100625 2.172541 3.395389 2.171837 0.000000 6 H 2.171834 3.395745 2.172207 1.100646 2.508754 7 C 2.496116 1.490514 2.521658 2.890893 3.475345 8 H 3.392686 2.152135 3.297353 3.836715 4.311432 9 H 2.980369 2.120157 3.256412 3.467228 3.820002 10 C 2.892611 2.521059 1.490767 2.497409 3.988984 11 H 3.832159 3.289305 2.151971 3.390888 4.929807 12 H 3.479991 3.264219 2.121065 2.989384 4.512246 13 H 3.394133 3.806262 1.102355 2.165366 4.306064 14 H 2.165993 1.102360 3.806117 3.394456 2.506829 15 C 3.047759 2.915653 2.163301 2.706699 3.862568 16 H 3.895779 3.618862 2.399107 3.376750 4.816353 17 C 2.707075 2.162279 2.915423 3.049710 3.376787 18 H 3.379009 2.400290 3.615261 3.896535 4.056836 19 C 3.396699 3.767352 2.833443 2.893331 3.897927 20 C 2.892825 2.829320 3.770413 3.401753 3.083067 21 O 3.470266 3.372342 4.843163 4.274331 3.319209 22 O 4.267890 4.839880 3.377190 3.469355 4.700624 23 O 3.311261 3.713479 3.718283 3.315267 3.453313 6 7 8 9 10 6 H 0.000000 7 C 3.986839 0.000000 8 H 4.934940 1.122364 0.000000 9 H 4.496824 1.126154 1.801181 0.000000 10 C 3.476502 1.523258 2.178866 2.170000 0.000000 11 H 4.310708 2.178653 2.289308 2.904520 1.122477 12 H 3.828171 2.170176 2.897190 2.259100 1.126080 13 H 2.505824 3.513196 4.179251 4.214298 2.211727 14 H 4.307041 2.211589 2.494707 2.599994 3.511959 15 C 3.377517 3.100191 3.271414 4.196731 2.726927 16 H 4.053687 3.355800 3.355387 4.426737 2.665735 17 C 3.867308 2.729486 2.728413 3.797919 3.092706 18 H 4.819799 2.666958 2.237786 3.671081 3.343199 19 C 3.086123 4.321793 4.653184 5.350487 3.897017 20 C 3.907935 3.896947 4.047714 4.845191 4.317273 21 O 4.713162 4.624141 4.725283 5.437270 5.303741 22 O 3.319514 5.308828 5.708697 6.292718 4.626756 23 O 3.462629 4.678434 4.988689 5.651711 4.677062 11 12 13 14 15 11 H 0.000000 12 H 1.800703 0.000000 13 H 2.498030 2.595894 0.000000 14 H 4.168996 4.222068 4.888778 0.000000 15 C 2.715452 3.794886 2.562312 3.666160 0.000000 16 H 2.227970 3.664219 2.488993 4.405277 1.092954 17 C 3.250049 4.192205 3.667053 2.560204 1.408122 18 H 3.326558 4.415539 4.401911 2.491554 2.234298 19 C 4.039665 4.847007 2.963539 4.458514 1.488839 20 C 4.635348 5.351575 4.463873 2.955674 2.329331 21 O 5.689541 6.294781 5.606785 3.109767 3.537869 22 O 4.723049 5.440847 3.119762 5.601043 2.503289 23 O 4.976520 5.655344 4.117440 4.109008 2.359546 16 17 18 19 20 16 H 0.000000 17 C 2.235049 0.000000 18 H 2.698071 1.092959 0.000000 19 C 2.249149 2.329753 3.348609 0.000000 20 C 3.348289 1.489232 2.250800 2.279305 0.000000 21 O 4.535020 2.503516 2.931920 3.407091 1.220575 22 O 2.929899 3.538268 4.535250 1.220547 3.407017 23 O 3.342746 2.360086 3.344042 1.408896 1.409023 21 22 23 21 O 0.000000 22 O 4.439180 0.000000 23 O 2.235002 2.234736 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 -0.845605 -0.694763 1.437413 2 6 0 -1.302007 -1.356343 0.299409 3 6 0 -1.305470 1.358415 0.294177 4 6 0 -0.848620 0.702527 1.434958 5 1 0 -0.347034 -1.248005 2.247799 6 1 0 -0.354669 1.260735 2.244797 7 6 0 -2.403016 -0.763895 -0.512020 8 1 0 -2.359850 -1.153329 -1.563770 9 1 0 -3.375936 -1.127502 -0.076775 10 6 0 -2.400502 0.759335 -0.520927 11 1 0 -2.344962 1.135893 -1.576898 12 1 0 -3.376953 1.131464 -0.101260 13 1 0 -1.156935 2.445510 0.187656 14 1 0 -1.150073 -2.443256 0.195801 15 6 0 0.278715 0.704281 -1.025800 16 1 0 -0.138814 1.350428 -1.802145 17 6 0 0.276986 -0.703840 -1.025910 18 1 0 -0.143356 -1.347639 -1.802696 19 6 0 1.467987 1.138908 -0.242619 20 6 0 1.466377 -1.140397 -0.243238 21 8 0 1.948608 -2.220805 0.056719 22 8 0 1.951845 2.218374 0.057996 23 8 0 2.154488 -0.001277 0.219640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576908 0.8578498 0.6508149 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5998885702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515024424133E-01 A.U. after 11 cycles Convg = 0.7121D-08 -V/T = 0.9989 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 0.000203351 -0.000032773 0.000006792 2 6 -0.000203389 -0.000009024 -0.000040000 3 6 0.000127823 -0.000099055 -0.000144748 4 6 0.000011632 -0.000019277 -0.000046232 5 1 0.000005298 -0.000000234 -0.000010562 6 1 0.000023424 0.000003263 0.000048440 7 6 -0.000127080 0.000208904 0.000045615 8 1 -0.000023507 0.000033548 0.000030853 9 1 0.000048734 0.000001395 0.000005614 10 6 -0.000034878 -0.000088502 0.000090849 11 1 -0.000017651 -0.000013320 -0.000003047 12 1 -0.000032062 -0.000030848 0.000012830 13 1 0.000048149 0.000008682 -0.000003597 14 1 -0.000018213 0.000004632 0.000009962 15 6 0.000137029 0.000488975 -0.000222232 16 1 0.000078136 -0.000046037 -0.000074358 17 6 0.000137875 -0.000166617 0.000052337 18 1 -0.000045134 -0.000047786 -0.000053218 19 6 -0.000164131 -0.000075629 0.000148095 20 6 -0.000056536 -0.000042433 0.000029555 21 8 -0.000025913 0.000038817 -0.000022309 22 8 -0.000050104 0.000044130 -0.000009606 23 8 -0.000022853 -0.000160807 0.000148966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488975 RMS 0.000102290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312203 RMS 0.000051303 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08277 -0.00001 0.00407 0.00829 0.00842 Eigenvalues --- 0.01047 0.01156 0.01402 0.01860 0.02071 Eigenvalues --- 0.02181 0.02538 0.02978 0.03001 0.03184 Eigenvalues --- 0.03429 0.03482 0.03621 0.03716 0.03840 Eigenvalues --- 0.03986 0.04286 0.04417 0.04616 0.05049 Eigenvalues --- 0.06194 0.06348 0.06770 0.07488 0.07772 Eigenvalues --- 0.08533 0.09751 0.10123 0.10308 0.11262 Eigenvalues --- 0.11930 0.13267 0.15283 0.16373 0.20981 Eigenvalues --- 0.27845 0.28892 0.30042 0.32898 0.33786 Eigenvalues --- 0.35331 0.37562 0.39480 0.39706 0.39866 Eigenvalues --- 0.40049 0.40149 0.40631 0.40748 0.40932 Eigenvalues --- 0.44641 0.45677 0.46002 0.49331 0.52597 Eigenvalues --- 0.70163 0.95705 0.96769 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D35 D29 1 -0.60347 -0.57044 0.16313 -0.12876 0.12793 R18 D69 D1 D67 D30 1 0.12482 0.11619 -0.11277 -0.11073 0.10746 RFO step: Lambda0=3.191050407D-08 Lambda=-3.57854764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10124130 RMS(Int)= 0.01213667 Iteration 2 RMS(Cart)= 0.01174263 RMS(Int)= 0.00145252 Iteration 3 RMS(Cart)= 0.00016654 RMS(Int)= 0.00144320 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00144320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 -0.00023 0.00000 -0.00096 -0.00047 2.63233 R2 2.64051 -0.00001 0.00000 0.00252 0.00358 2.64409 R3 2.07988 -0.00001 0.00000 0.00075 0.00075 2.08063 R4 2.81666 -0.00001 0.00000 0.00127 0.00081 2.81747 R5 2.08316 -0.00001 0.00000 0.00064 0.00064 2.08380 R6 4.08612 -0.00003 0.00000 0.03924 0.03885 4.12497 R7 2.63228 0.00000 0.00000 -0.00743 -0.00691 2.62537 R8 2.81714 -0.00020 0.00000 0.01051 0.01082 2.82797 R9 2.08315 -0.00001 0.00000 -0.00079 -0.00079 2.08235 R10 4.08805 -0.00001 0.00000 0.03303 0.03287 4.12091 R11 2.07992 -0.00001 0.00000 0.00051 0.00051 2.08043 R12 2.12096 -0.00002 0.00000 0.00263 0.00263 2.12359 R13 2.12812 -0.00001 0.00000 -0.00215 -0.00215 2.12598 R14 2.87854 -0.00017 0.00000 0.00736 0.00715 2.88569 R15 2.12117 -0.00002 0.00000 -0.00157 -0.00157 2.11961 R16 2.12798 -0.00001 0.00000 0.00149 0.00149 2.12947 R17 2.06538 0.00003 0.00000 0.00009 0.00009 2.06547 R18 2.66096 0.00019 0.00000 -0.01464 -0.01640 2.64456 R19 2.81350 0.00031 0.00000 -0.01417 -0.01438 2.79912 R20 2.06539 -0.00002 0.00000 0.00193 0.00193 2.06732 R21 2.81424 0.00010 0.00000 0.00171 0.00136 2.81560 R22 2.30650 0.00006 0.00000 0.00064 0.00064 2.30714 R23 2.66243 0.00016 0.00000 -0.00296 -0.00216 2.66027 R24 2.30655 -0.00004 0.00000 -0.00008 -0.00008 2.30647 R25 2.66267 0.00000 0.00000 0.00370 0.00441 2.66708 A1 2.06317 -0.00001 0.00000 0.00839 0.00655 2.06972 A2 2.10729 0.00000 0.00000 -0.00374 -0.00285 2.10444 A3 2.10010 0.00001 0.00000 -0.00449 -0.00355 2.09654 A4 2.09198 -0.00002 0.00000 0.02693 0.02456 2.11655 A5 2.09419 -0.00002 0.00000 -0.00079 -0.00021 2.09398 A6 1.68921 0.00005 0.00000 -0.01758 -0.01697 1.67224 A7 2.02924 0.00004 0.00000 -0.01991 -0.01808 2.01116 A8 1.65670 -0.00004 0.00000 -0.02106 -0.02278 1.63392 A9 1.71053 -0.00003 0.00000 0.02318 0.02419 1.73472 A10 2.09379 -0.00001 0.00000 -0.02382 -0.02573 2.06806 A11 2.09358 0.00002 0.00000 0.00848 0.00885 2.10243 A12 1.68822 0.00001 0.00000 0.00664 0.00657 1.69479 A13 2.02911 0.00000 0.00000 0.00437 0.00560 2.03471 A14 1.65366 0.00002 0.00000 0.01286 0.01168 1.66534 A15 1.71182 -0.00003 0.00000 0.00849 0.00938 1.72120 A16 2.06350 0.00001 0.00000 -0.00160 -0.00346 2.06004 A17 2.10006 -0.00001 0.00000 -0.00028 0.00058 2.10064 A18 2.10711 -0.00001 0.00000 0.00469 0.00554 2.11265 A19 1.92178 -0.00001 0.00000 -0.01182 -0.00962 1.91215 A20 1.87489 -0.00001 0.00000 0.01548 0.01792 1.89281 A21 1.98170 0.00005 0.00000 -0.00161 -0.00925 1.97245 A22 1.85810 0.00001 0.00000 0.00055 -0.00056 1.85754 A23 1.91923 -0.00002 0.00000 -0.00039 0.00127 1.92050 A24 1.90345 -0.00002 0.00000 -0.00161 0.00116 1.90461 A25 1.98217 0.00000 0.00000 0.00355 -0.00389 1.97828 A26 1.92113 -0.00002 0.00000 0.01186 0.01441 1.93554 A27 1.87588 0.00001 0.00000 -0.01211 -0.01017 1.86570 A28 1.91883 0.00002 0.00000 0.00072 0.00256 1.92139 A29 1.90376 -0.00002 0.00000 -0.00340 -0.00095 1.90281 A30 1.85734 0.00001 0.00000 -0.00140 -0.00247 1.85488 A31 1.54569 0.00000 0.00000 0.00443 0.00474 1.55043 A32 1.87709 -0.00005 0.00000 0.03301 0.02939 1.90648 A33 1.74743 0.00006 0.00000 -0.05261 -0.05029 1.69713 A34 2.20268 0.00000 0.00000 0.00994 0.00994 2.21262 A35 2.10159 0.00011 0.00000 -0.02041 -0.02065 2.08094 A36 1.86810 -0.00010 0.00000 0.01439 0.01471 1.88281 A37 1.87823 -0.00002 0.00000 -0.03081 -0.03460 1.84363 A38 1.54781 -0.00001 0.00000 0.00212 0.00387 1.55168 A39 1.74430 -0.00001 0.00000 0.06722 0.06915 1.81345 A40 2.20132 0.00000 0.00000 0.00345 0.00311 2.20443 A41 1.86724 0.00003 0.00000 -0.00595 -0.00521 1.86203 A42 2.10366 -0.00001 0.00000 -0.01462 -0.01541 2.08825 A43 2.35238 -0.00002 0.00000 0.00465 0.00503 2.35741 A44 1.90241 0.00002 0.00000 -0.00734 -0.00812 1.89429 A45 2.02836 0.00000 0.00000 0.00268 0.00308 2.03143 A46 2.35205 -0.00002 0.00000 0.00080 0.00127 2.35333 A47 1.90254 0.00007 0.00000 -0.00354 -0.00451 1.89803 A48 2.02855 -0.00006 0.00000 0.00269 0.00319 2.03174 A49 1.88443 -0.00002 0.00000 0.00242 0.00260 1.88702 D1 -0.58911 0.00004 0.00000 0.03461 0.03616 -0.55294 D2 2.95391 0.00001 0.00000 0.02149 0.02186 2.97577 D3 1.15042 0.00002 0.00000 0.00519 0.00385 1.15427 D4 2.72207 0.00003 0.00000 0.03402 0.03547 2.75755 D5 -0.01809 0.00000 0.00000 0.02089 0.02117 0.00307 D6 -1.82159 0.00000 0.00000 0.00460 0.00316 -1.81842 D7 -0.00195 0.00001 0.00000 0.04077 0.04077 0.03882 D8 -2.97549 0.00001 0.00000 0.02161 0.02157 -2.95392 D9 2.97078 0.00002 0.00000 0.04143 0.04152 3.01230 D10 -0.00277 0.00002 0.00000 0.02227 0.02233 0.01956 D11 2.73017 -0.00002 0.00000 -0.19031 -0.19141 2.53876 D12 -1.53641 -0.00002 0.00000 -0.18723 -0.18723 -1.72365 D13 0.56965 -0.00002 0.00000 -0.17953 -0.17918 0.39046 D14 -0.79839 0.00000 0.00000 -0.17388 -0.17432 -0.97272 D15 1.21820 0.00000 0.00000 -0.17081 -0.17015 1.04806 D16 -2.95892 -0.00001 0.00000 -0.16311 -0.16210 -3.12102 D17 0.97212 -0.00004 0.00000 -0.16238 -0.16191 0.81021 D18 2.98872 -0.00005 0.00000 -0.15930 -0.15773 2.83099 D19 -1.18840 -0.00005 0.00000 -0.15161 -0.14968 -1.33809 D20 -1.00036 -0.00003 0.00000 -0.10954 -0.10879 -1.10915 D21 3.05415 -0.00002 0.00000 -0.10739 -0.10645 2.94770 D22 0.94601 -0.00001 0.00000 -0.09813 -0.09844 0.84757 D23 1.10972 -0.00005 0.00000 -0.08905 -0.09040 1.01932 D24 -1.11896 -0.00004 0.00000 -0.08690 -0.08805 -1.20701 D25 3.05609 -0.00003 0.00000 -0.07764 -0.08004 2.97604 D26 -3.12392 -0.00002 0.00000 -0.10978 -0.10979 3.04948 D27 0.93059 0.00000 0.00000 -0.10763 -0.10744 0.82315 D28 -1.17755 0.00001 0.00000 -0.09837 -0.09943 -1.27698 D29 0.58686 -0.00002 0.00000 0.01649 0.01539 0.60226 D30 -2.72348 -0.00002 0.00000 0.03523 0.03422 -2.68926 D31 -2.95314 -0.00001 0.00000 -0.01383 -0.01411 -2.96725 D32 0.01969 -0.00001 0.00000 0.00491 0.00472 0.02441 D33 -1.14890 -0.00004 0.00000 0.00252 0.00355 -1.14535 D34 1.82394 -0.00004 0.00000 0.02126 0.02237 1.84631 D35 -0.55508 0.00002 0.00000 -0.16022 -0.16012 -0.71520 D36 -2.71493 0.00001 0.00000 -0.17287 -0.17180 -2.88673 D37 1.55235 0.00000 0.00000 -0.17069 -0.17066 1.38168 D38 2.97071 0.00000 0.00000 -0.13220 -0.13283 2.83788 D39 0.81087 -0.00001 0.00000 -0.14485 -0.14451 0.66636 D40 -1.20504 -0.00002 0.00000 -0.14267 -0.14338 -1.34842 D41 1.20035 0.00003 0.00000 -0.14929 -0.15071 1.04964 D42 -0.95950 0.00002 0.00000 -0.16195 -0.16239 -1.12189 D43 -2.97541 0.00001 0.00000 -0.15976 -0.16126 -3.13667 D44 -3.04674 -0.00004 0.00000 -0.09302 -0.09375 -3.14050 D45 1.00737 -0.00003 0.00000 -0.11236 -0.11327 0.89410 D46 -0.94088 0.00008 0.00000 -0.11698 -0.11703 -1.05791 D47 1.12525 -0.00003 0.00000 -0.07223 -0.07084 1.05441 D48 -1.10382 -0.00002 0.00000 -0.09157 -0.09035 -1.19417 D49 -3.05206 0.00009 0.00000 -0.09619 -0.09412 3.13700 D50 -0.92377 -0.00002 0.00000 -0.08073 -0.08073 -1.00450 D51 3.13034 -0.00001 0.00000 -0.10007 -0.10025 3.03010 D52 1.18210 0.00009 0.00000 -0.10470 -0.10401 1.07809 D53 -0.00972 0.00002 0.00000 0.22553 0.22494 0.21523 D54 2.15138 0.00002 0.00000 0.24422 0.24303 2.39441 D55 -2.10138 0.00003 0.00000 0.24098 0.24096 -1.86042 D56 -2.17163 0.00001 0.00000 0.24251 0.24319 -1.92844 D57 -0.01053 0.00000 0.00000 0.26120 0.26128 0.25075 D58 2.01989 0.00001 0.00000 0.25796 0.25920 2.27910 D59 2.08017 0.00002 0.00000 0.24299 0.24247 2.32264 D60 -2.04192 0.00002 0.00000 0.26169 0.26056 -1.78136 D61 -0.01149 0.00003 0.00000 0.25845 0.25848 0.24699 D62 -0.00414 -0.00001 0.00000 0.13092 0.13035 0.12621 D63 1.76995 -0.00005 0.00000 0.11039 0.10900 1.87896 D64 -1.86537 -0.00001 0.00000 0.07037 0.06923 -1.79614 D65 -1.77514 0.00003 0.00000 0.09359 0.09453 -1.68061 D66 -0.00104 -0.00001 0.00000 0.07306 0.07319 0.07214 D67 2.64682 0.00003 0.00000 0.03304 0.03341 2.68024 D68 1.86051 0.00000 0.00000 0.09137 0.09202 1.95253 D69 -2.64858 -0.00004 0.00000 0.07084 0.07067 -2.57791 D70 -0.00072 0.00000 0.00000 0.03082 0.03090 0.03018 D71 -1.20310 -0.00004 0.00000 -0.01096 -0.01351 -1.21662 D72 1.94949 -0.00005 0.00000 -0.00895 -0.01186 1.93763 D73 0.44297 0.00003 0.00000 -0.04197 -0.04122 0.40175 D74 -2.68762 0.00001 0.00000 -0.03996 -0.03957 -2.72719 D75 3.12485 0.00003 0.00000 -0.03040 -0.02958 3.09528 D76 -0.00574 0.00001 0.00000 -0.02839 -0.02792 -0.03366 D77 1.20403 -0.00001 0.00000 -0.00920 -0.00711 1.19692 D78 -1.94800 0.00000 0.00000 -0.01516 -0.01245 -1.96045 D79 -3.12421 -0.00002 0.00000 -0.01777 -0.01871 3.14027 D80 0.00695 -0.00001 0.00000 -0.02374 -0.02405 -0.01710 D81 -0.44312 0.00002 0.00000 -0.04913 -0.04927 -0.49239 D82 2.68804 0.00002 0.00000 -0.05510 -0.05462 2.63342 D83 0.01010 -0.00002 0.00000 0.01340 0.01244 0.02253 D84 -3.12279 -0.00003 0.00000 0.01496 0.01371 -3.10908 D85 -0.01055 0.00002 0.00000 0.00583 0.00662 -0.00392 D86 3.12279 0.00003 0.00000 0.00111 0.00238 3.12517 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.461190 0.001800 NO RMS Displacement 0.105868 0.001200 NO Predicted change in Energy=-6.346941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348501 0.945789 -0.196457 2 6 0 1.010416 0.741534 -0.424449 3 6 0 0.040389 3.278836 -0.543703 4 6 0 -0.844423 2.253619 -0.233620 5 1 0 -0.985963 0.123117 0.162852 6 1 0 -1.866587 2.471131 0.112631 7 6 0 1.784567 1.631814 -1.336042 8 1 0 2.832046 1.749789 -0.946558 9 1 0 1.872423 1.126444 -2.337315 10 6 0 1.138202 3.002693 -1.522503 11 1 0 1.920235 3.805818 -1.483691 12 1 0 0.681097 3.056406 -2.551097 13 1 0 -0.261370 4.332028 -0.425434 14 1 0 1.455534 -0.251733 -0.247710 15 6 0 1.295708 3.097439 1.230188 16 1 0 1.905148 3.924046 0.856079 17 6 0 1.693292 1.763962 1.379189 18 1 0 2.695607 1.363201 1.201578 19 6 0 0.241538 3.372463 2.233748 20 6 0 0.848677 1.184041 2.460979 21 8 0 0.763842 0.088776 2.992860 22 8 0 -0.405090 4.354978 2.561003 23 8 0 -0.016350 2.187190 2.948167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392967 0.000000 3 C 2.390591 2.719020 0.000000 4 C 1.399193 2.400676 1.389285 0.000000 5 H 1.101022 2.170920 3.392813 2.171696 0.000000 6 H 2.174118 3.399574 2.172491 1.100917 2.508224 7 C 2.513814 1.490942 2.526388 2.917801 3.492662 8 H 3.365257 2.146512 3.208368 3.778697 4.295818 9 H 3.090051 2.133135 3.347564 3.616257 3.927833 10 C 2.863483 2.516920 1.496495 2.480551 3.955307 11 H 3.870904 3.367432 2.166819 3.408127 4.971858 12 H 3.325523 3.160650 2.118870 2.888317 4.329987 13 H 3.395091 3.809079 1.101935 2.167147 4.311154 14 H 2.165924 1.102700 3.815123 3.400998 2.503993 15 C 3.060775 2.893009 2.180692 2.726706 3.897669 16 H 3.880307 3.545233 2.419300 3.396750 4.825572 17 C 2.705733 2.182840 2.953718 3.046460 3.369014 18 H 3.375698 2.422872 3.710235 3.922302 4.021284 19 C 3.484651 3.818242 2.786299 2.918737 4.043960 20 C 2.924375 2.923640 3.750948 3.357298 3.126157 21 O 3.484756 3.487821 4.817379 4.205144 3.327453 22 O 4.385129 4.896280 3.315981 3.524008 4.898692 23 O 3.397067 3.810342 3.658970 3.288447 3.599795 6 7 8 9 10 6 H 0.000000 7 C 4.016718 0.000000 8 H 4.870253 1.123757 0.000000 9 H 4.668042 1.125018 1.801011 0.000000 10 C 3.461932 1.527044 2.184168 2.173318 0.000000 11 H 4.320839 2.183231 2.312394 2.812473 1.121647 12 H 3.732115 2.173353 2.984690 2.278095 1.126870 13 H 2.515785 3.508022 4.063097 4.299318 2.220246 14 H 4.310489 2.200109 2.527699 2.537639 3.509570 15 C 3.411936 2.995425 2.985752 4.116369 2.758821 16 H 4.109703 3.173997 2.972547 4.245634 2.663597 17 C 3.844086 2.719977 2.589606 3.775039 3.203498 18 H 4.819432 2.709551 2.186905 3.641078 3.540348 19 C 3.123416 4.260774 4.411139 5.347804 3.879453 20 C 3.813659 3.936211 3.983106 4.906628 4.388559 21 O 4.570611 4.707678 4.749257 5.542244 5.386980 22 O 3.417510 5.234231 5.437742 6.293172 4.570059 23 O 3.397685 4.680405 4.844952 5.712177 4.688808 11 12 13 14 15 11 H 0.000000 12 H 1.799009 0.000000 13 H 2.481169 2.652149 0.000000 14 H 4.267003 4.104769 4.897980 0.000000 15 C 2.873494 3.831128 2.586462 3.664243 0.000000 16 H 2.342803 3.722895 2.550005 4.342537 1.093002 17 C 3.523742 4.259354 3.697612 2.601221 1.399442 18 H 3.711906 4.583423 4.494977 2.499246 2.228927 19 C 4.101850 4.815376 2.871399 4.556996 1.481232 20 C 4.856168 5.353012 4.412868 3.125175 2.318572 21 O 5.932381 6.288810 5.544455 3.331018 3.527314 22 O 4.697686 5.385132 2.989981 5.707238 2.499037 23 O 5.100164 5.611049 4.005190 4.281170 2.345528 16 17 18 19 20 16 H 0.000000 17 C 2.232597 0.000000 18 H 2.702243 1.093979 0.000000 19 C 2.229308 2.329193 3.335410 0.000000 20 C 3.346559 1.489951 2.242619 2.282420 0.000000 21 O 4.536265 2.504807 2.926528 3.410520 1.220532 22 O 2.903389 3.537408 4.518084 1.220884 3.411272 23 O 3.329513 2.358748 3.329300 1.407754 1.411358 21 22 23 21 O 0.000000 22 O 4.444477 0.000000 23 O 2.239204 2.236139 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 -0.909481 -0.820681 1.386744 2 6 0 -1.366045 -1.385621 0.198152 3 6 0 -1.268367 1.324529 0.394675 4 6 0 -0.835858 0.573428 1.480445 5 1 0 -0.465668 -1.451503 2.172455 6 1 0 -0.318857 1.047526 2.328950 7 6 0 -2.375707 -0.691126 -0.651065 8 1 0 -2.164791 -0.901765 -1.734566 9 1 0 -3.387839 -1.131019 -0.432554 10 6 0 -2.422733 0.816133 -0.410601 11 1 0 -2.498755 1.360077 -1.388577 12 1 0 -3.358899 1.067355 0.164131 13 1 0 -1.079356 2.409411 0.355100 14 1 0 -1.287043 -2.473971 0.039410 15 6 0 0.266062 0.674012 -1.011658 16 1 0 -0.187563 1.317551 -1.769770 17 6 0 0.318611 -0.724402 -1.022304 18 1 0 -0.032655 -1.379687 -1.824802 19 6 0 1.437501 1.167276 -0.251087 20 6 0 1.514284 -1.113680 -0.223066 21 8 0 2.029970 -2.173669 0.093462 22 8 0 1.888790 2.268011 0.023286 23 8 0 2.160219 0.057761 0.226853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550955 0.8506276 0.6470938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9781633895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503543787166E-01 A.U. after 15 cycles Convg = 0.7473D-08 -V/T = 0.9989 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 0.005198130 -0.002699511 -0.000231720 2 6 -0.004245271 -0.002025767 -0.002045847 3 6 0.002056271 -0.000855067 -0.007376999 4 6 -0.000662581 0.001181827 -0.000044202 5 1 0.000306364 0.000122573 0.000133468 6 1 0.000523285 -0.000112614 0.000713049 7 6 -0.002687453 0.004175762 0.001187266 8 1 -0.000193956 0.000297006 -0.001094663 9 1 -0.000733692 -0.000083586 0.000283177 10 6 0.000093657 -0.000949118 0.002674795 11 1 -0.000277889 -0.000534044 0.001495637 12 1 0.000123879 -0.000076497 0.000292378 13 1 0.000711162 -0.000220577 0.000739539 14 1 -0.000331609 0.000295503 0.001561665 15 6 0.005179069 0.009565786 -0.001768923 16 1 0.000828794 -0.000890233 -0.002477575 17 6 0.003339683 -0.002184920 0.002691519 18 1 -0.001294643 -0.001024586 -0.002373078 19 6 -0.004424112 -0.001262287 0.002365328 20 6 -0.002203126 -0.000624698 0.000702113 21 8 -0.000277888 0.001618245 -0.000275046 22 8 0.000031010 -0.000342282 -0.000018902 23 8 -0.001059085 -0.003370917 0.002867019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565786 RMS 0.002353023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006155089 RMS 0.001113248 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08284 0.00122 0.00410 0.00807 0.00843 Eigenvalues --- 0.01049 0.01171 0.01405 0.01857 0.02066 Eigenvalues --- 0.02182 0.02544 0.02992 0.03012 0.03192 Eigenvalues --- 0.03434 0.03504 0.03632 0.03707 0.03835 Eigenvalues --- 0.03992 0.04303 0.04426 0.04687 0.05084 Eigenvalues --- 0.06161 0.06349 0.06765 0.07489 0.07782 Eigenvalues --- 0.08538 0.09797 0.10119 0.10302 0.11261 Eigenvalues --- 0.11960 0.13261 0.15282 0.16591 0.21054 Eigenvalues --- 0.27931 0.28949 0.30096 0.32885 0.33768 Eigenvalues --- 0.35363 0.37616 0.39474 0.39696 0.39868 Eigenvalues --- 0.40049 0.40151 0.40633 0.40742 0.40928 Eigenvalues --- 0.44679 0.45683 0.46041 0.49331 0.52550 Eigenvalues --- 0.69989 0.95714 0.96778 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.60586 0.57074 -0.16244 -0.12572 -0.12388 D35 D1 D69 D67 D13 1 0.12360 0.11602 -0.11531 0.11137 -0.10887 RFO step: Lambda0=1.057785861D-04 Lambda=-1.62794580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04539737 RMS(Int)= 0.00103738 Iteration 2 RMS(Cart)= 0.00136321 RMS(Int)= 0.00027406 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00027406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 -0.00522 0.00000 0.00068 0.00082 2.63315 R2 2.64409 0.00166 0.00000 -0.00380 -0.00359 2.64051 R3 2.08063 -0.00023 0.00000 -0.00062 -0.00062 2.08001 R4 2.81747 0.00052 0.00000 0.00099 0.00081 2.81829 R5 2.08380 -0.00015 0.00000 -0.00064 -0.00064 2.08316 R6 4.12497 0.00041 0.00000 -0.03578 -0.03594 4.08902 R7 2.62537 0.00050 0.00000 0.00824 0.00830 2.63367 R8 2.82797 -0.00453 0.00000 -0.01356 -0.01345 2.81452 R9 2.08235 -0.00033 0.00000 0.00023 0.00023 2.08259 R10 4.12091 0.00081 0.00000 -0.03578 -0.03571 4.08520 R11 2.08043 -0.00028 0.00000 -0.00080 -0.00080 2.07963 R12 2.12359 -0.00053 0.00000 -0.00125 -0.00125 2.12235 R13 2.12598 -0.00027 0.00000 0.00101 0.00101 2.12699 R14 2.88569 -0.00268 0.00000 -0.00991 -0.00999 2.87570 R15 2.11961 -0.00052 0.00000 0.00040 0.00040 2.12000 R16 2.12947 -0.00032 0.00000 -0.00055 -0.00055 2.12892 R17 2.06547 0.00064 0.00000 -0.00063 -0.00063 2.06484 R18 2.64456 0.00341 0.00000 0.02167 0.02139 2.66595 R19 2.79912 0.00616 0.00000 0.01555 0.01555 2.81467 R20 2.06732 -0.00043 0.00000 -0.00186 -0.00186 2.06546 R21 2.81560 0.00256 0.00000 0.00087 0.00078 2.81638 R22 2.30714 -0.00030 0.00000 -0.00090 -0.00090 2.30624 R23 2.66027 0.00278 0.00000 0.00210 0.00226 2.66252 R24 2.30647 -0.00155 0.00000 -0.00030 -0.00030 2.30617 R25 2.66708 -0.00075 0.00000 -0.00671 -0.00661 2.66047 A1 2.06972 -0.00016 0.00000 -0.00430 -0.00456 2.06516 A2 2.10444 -0.00014 0.00000 0.00079 0.00092 2.10536 A3 2.09654 0.00031 0.00000 0.00328 0.00342 2.09996 A4 2.11655 -0.00070 0.00000 -0.01172 -0.01202 2.10453 A5 2.09398 -0.00048 0.00000 -0.00230 -0.00226 2.09173 A6 1.67224 0.00080 0.00000 0.00345 0.00357 1.67581 A7 2.01116 0.00141 0.00000 0.01298 0.01329 2.02445 A8 1.63392 -0.00088 0.00000 0.01021 0.00972 1.64364 A9 1.73472 -0.00059 0.00000 -0.01126 -0.01102 1.72370 A10 2.06806 -0.00021 0.00000 0.01309 0.01275 2.08081 A11 2.10243 0.00012 0.00000 -0.01034 -0.01027 2.09216 A12 1.69479 -0.00011 0.00000 -0.00232 -0.00249 1.69231 A13 2.03471 0.00039 0.00000 0.00256 0.00274 2.03745 A14 1.66534 0.00022 0.00000 0.00277 0.00271 1.66805 A15 1.72120 -0.00084 0.00000 -0.01256 -0.01245 1.70875 A16 2.06004 0.00017 0.00000 0.00199 0.00161 2.06164 A17 2.10064 -0.00021 0.00000 -0.00052 -0.00037 2.10027 A18 2.11265 0.00002 0.00000 -0.00356 -0.00342 2.10922 A19 1.91215 0.00015 0.00000 0.00392 0.00428 1.91643 A20 1.89281 -0.00066 0.00000 -0.01063 -0.01018 1.88264 A21 1.97245 0.00136 0.00000 0.01185 0.01051 1.98296 A22 1.85754 0.00021 0.00000 -0.00133 -0.00154 1.85601 A23 1.92050 -0.00080 0.00000 -0.00507 -0.00486 1.91564 A24 1.90461 -0.00032 0.00000 0.00038 0.00095 1.90556 A25 1.97828 0.00011 0.00000 0.00167 0.00054 1.97883 A26 1.93554 -0.00038 0.00000 -0.00846 -0.00804 1.92751 A27 1.86570 -0.00008 0.00000 0.00331 0.00358 1.86928 A28 1.92139 0.00037 0.00000 -0.00134 -0.00117 1.92022 A29 1.90281 -0.00046 0.00000 0.00000 0.00047 1.90328 A30 1.85488 0.00043 0.00000 0.00539 0.00523 1.86011 A31 1.55043 -0.00046 0.00000 0.00348 0.00309 1.55353 A32 1.90648 -0.00102 0.00000 -0.01916 -0.01976 1.88672 A33 1.69713 0.00143 0.00000 0.02274 0.02304 1.72017 A34 2.21262 0.00025 0.00000 -0.01518 -0.01504 2.19758 A35 2.08094 0.00249 0.00000 0.03249 0.03232 2.11326 A36 1.88281 -0.00243 0.00000 -0.01721 -0.01718 1.86563 A37 1.84363 -0.00003 0.00000 0.02271 0.02207 1.86570 A38 1.55168 -0.00062 0.00000 -0.01349 -0.01312 1.53856 A39 1.81345 -0.00037 0.00000 -0.03524 -0.03495 1.77850 A40 2.20443 -0.00013 0.00000 0.00037 0.00035 2.20478 A41 1.86203 0.00036 0.00000 0.00397 0.00417 1.86619 A42 2.08825 0.00031 0.00000 0.00869 0.00822 2.09647 A43 2.35741 -0.00031 0.00000 -0.00564 -0.00559 2.35182 A44 1.89429 0.00098 0.00000 0.01073 0.01063 1.90492 A45 2.03143 -0.00067 0.00000 -0.00509 -0.00503 2.02640 A46 2.35333 -0.00023 0.00000 -0.00152 -0.00140 2.35192 A47 1.89803 0.00182 0.00000 0.00665 0.00641 1.90444 A48 2.03174 -0.00159 0.00000 -0.00507 -0.00495 2.02678 A49 1.88702 -0.00073 0.00000 -0.00364 -0.00364 1.88338 D1 -0.55294 0.00098 0.00000 -0.01474 -0.01434 -0.56729 D2 2.97577 -0.00001 0.00000 -0.01442 -0.01430 2.96146 D3 1.15427 0.00031 0.00000 -0.00267 -0.00293 1.15134 D4 2.75755 0.00085 0.00000 -0.01351 -0.01317 2.74438 D5 0.00307 -0.00014 0.00000 -0.01319 -0.01313 -0.01005 D6 -1.81842 0.00018 0.00000 -0.00143 -0.00176 -1.82018 D7 0.03882 0.00006 0.00000 -0.01595 -0.01594 0.02288 D8 -2.95392 0.00022 0.00000 0.00003 -0.00003 -2.95395 D9 3.01230 0.00015 0.00000 -0.01742 -0.01736 2.99494 D10 0.01956 0.00031 0.00000 -0.00144 -0.00145 0.01811 D11 2.53876 0.00002 0.00000 0.07802 0.07781 2.61657 D12 -1.72365 -0.00002 0.00000 0.07265 0.07263 -1.65102 D13 0.39046 -0.00001 0.00000 0.07337 0.07346 0.46392 D14 -0.97272 0.00060 0.00000 0.07483 0.07478 -0.89794 D15 1.04806 0.00056 0.00000 0.06946 0.06960 1.11766 D16 -3.12102 0.00057 0.00000 0.07018 0.07043 -3.05059 D17 0.81021 -0.00027 0.00000 0.06945 0.06960 0.87981 D18 2.83099 -0.00031 0.00000 0.06408 0.06442 2.89541 D19 -1.33809 -0.00030 0.00000 0.06480 0.06525 -1.27284 D20 -1.10915 -0.00051 0.00000 0.04132 0.04151 -1.06764 D21 2.94770 -0.00016 0.00000 0.04116 0.04147 2.98917 D22 0.84757 -0.00026 0.00000 0.04018 0.03993 0.88750 D23 1.01932 -0.00125 0.00000 0.03154 0.03141 1.05073 D24 -1.20701 -0.00090 0.00000 0.03137 0.03137 -1.17564 D25 2.97604 -0.00101 0.00000 0.03039 0.02983 3.00587 D26 3.04948 -0.00009 0.00000 0.04532 0.04537 3.09485 D27 0.82315 0.00026 0.00000 0.04516 0.04533 0.86849 D28 -1.27698 0.00016 0.00000 0.04418 0.04379 -1.23319 D29 0.60226 -0.00038 0.00000 -0.00343 -0.00363 0.59863 D30 -2.68926 -0.00056 0.00000 -0.01925 -0.01935 -2.70861 D31 -2.96725 0.00052 0.00000 0.01113 0.01092 -2.95633 D32 0.02441 0.00033 0.00000 -0.00468 -0.00479 0.01962 D33 -1.14535 -0.00053 0.00000 -0.00824 -0.00821 -1.15356 D34 1.84631 -0.00071 0.00000 -0.02405 -0.02392 1.82239 D35 -0.71520 0.00102 0.00000 0.06329 0.06316 -0.65204 D36 -2.88673 0.00075 0.00000 0.07044 0.07056 -2.81616 D37 1.38168 0.00047 0.00000 0.06654 0.06650 1.44819 D38 2.83788 0.00023 0.00000 0.05257 0.05233 2.89022 D39 0.66636 -0.00005 0.00000 0.05972 0.05973 0.72609 D40 -1.34842 -0.00033 0.00000 0.05582 0.05567 -1.29275 D41 1.04964 0.00099 0.00000 0.06485 0.06449 1.11412 D42 -1.12189 0.00071 0.00000 0.07200 0.07188 -1.05001 D43 -3.13667 0.00043 0.00000 0.06810 0.06783 -3.06884 D44 -3.14050 -0.00057 0.00000 0.02943 0.02919 -3.11131 D45 0.89410 -0.00038 0.00000 0.04935 0.04899 0.94309 D46 -1.05791 0.00195 0.00000 0.06378 0.06371 -0.99419 D47 1.05441 -0.00038 0.00000 0.01591 0.01605 1.07046 D48 -1.19417 -0.00019 0.00000 0.03582 0.03585 -1.15832 D49 3.13700 0.00214 0.00000 0.05025 0.05058 -3.09561 D50 -1.00450 -0.00068 0.00000 0.01501 0.01497 -0.98953 D51 3.03010 -0.00048 0.00000 0.03493 0.03477 3.06487 D52 1.07809 0.00184 0.00000 0.04936 0.04950 1.12758 D53 0.21523 -0.00011 0.00000 -0.09050 -0.09066 0.12457 D54 2.39441 -0.00024 0.00000 -0.10147 -0.10175 2.29266 D55 -1.86042 0.00023 0.00000 -0.09573 -0.09583 -1.95626 D56 -1.92844 -0.00067 0.00000 -0.10022 -0.10007 -2.02851 D57 0.25075 -0.00080 0.00000 -0.11119 -0.11116 0.13958 D58 2.27910 -0.00033 0.00000 -0.10545 -0.10525 2.17385 D59 2.32264 -0.00029 0.00000 -0.09595 -0.09602 2.22663 D60 -1.78136 -0.00042 0.00000 -0.10692 -0.10711 -1.88847 D61 0.24699 0.00005 0.00000 -0.10118 -0.10119 0.14580 D62 0.12621 -0.00062 0.00000 -0.05333 -0.05353 0.07267 D63 1.87896 -0.00150 0.00000 -0.05271 -0.05294 1.82601 D64 -1.79614 -0.00034 0.00000 -0.02504 -0.02530 -1.82143 D65 -1.68061 0.00075 0.00000 -0.03356 -0.03348 -1.71409 D66 0.07214 -0.00013 0.00000 -0.03293 -0.03289 0.03925 D67 2.68024 0.00103 0.00000 -0.00526 -0.00524 2.67500 D68 1.95253 -0.00050 0.00000 -0.04317 -0.04304 1.90948 D69 -2.57791 -0.00138 0.00000 -0.04254 -0.04245 -2.62036 D70 0.03018 -0.00022 0.00000 -0.01487 -0.01481 0.01538 D71 -1.21662 -0.00071 0.00000 -0.00251 -0.00315 -1.21977 D72 1.93763 -0.00079 0.00000 -0.00333 -0.00402 1.93361 D73 0.40175 -0.00005 0.00000 0.01939 0.01966 0.42141 D74 -2.72719 -0.00013 0.00000 0.01857 0.01880 -2.70839 D75 3.09528 0.00049 0.00000 0.01383 0.01396 3.10924 D76 -0.03366 0.00041 0.00000 0.01301 0.01310 -0.02056 D77 1.19692 -0.00013 0.00000 -0.00582 -0.00542 1.19150 D78 -1.96045 -0.00005 0.00000 -0.00039 0.00019 -1.96026 D79 3.14027 -0.00018 0.00000 0.00621 0.00600 -3.13691 D80 -0.01710 -0.00010 0.00000 0.01163 0.01162 -0.00549 D81 -0.49239 0.00073 0.00000 0.02876 0.02882 -0.46357 D82 2.63342 0.00080 0.00000 0.03418 0.03443 2.66786 D83 0.02253 -0.00043 0.00000 -0.00518 -0.00544 0.01709 D84 -3.10908 -0.00049 0.00000 -0.00580 -0.00610 -3.11518 D85 -0.00392 0.00032 0.00000 -0.00367 -0.00351 -0.00744 D86 3.12517 0.00039 0.00000 0.00064 0.00094 3.12612 Item Value Threshold Converged? Maximum Force 0.006155 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.192513 0.001800 NO RMS Displacement 0.045298 0.001200 NO Predicted change in Energy=-9.475783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351040 0.955994 -0.168458 2 6 0 1.006932 0.741178 -0.395030 3 6 0 0.061553 3.281556 -0.558572 4 6 0 -0.835952 2.264590 -0.238248 5 1 0 -0.990752 0.146029 0.213975 6 1 0 -1.855198 2.498683 0.104418 7 6 0 1.762907 1.603873 -1.348159 8 1 0 2.835439 1.680151 -1.023808 9 1 0 1.770550 1.088607 -2.348816 10 6 0 1.173427 2.997683 -1.507994 11 1 0 1.980913 3.770011 -1.407805 12 1 0 0.755338 3.102966 -2.548808 13 1 0 -0.242184 4.335519 -0.451614 14 1 0 1.449458 -0.245561 -0.181223 15 6 0 1.269507 3.137473 1.228451 16 1 0 1.873315 3.972391 0.864793 17 6 0 1.700022 1.800448 1.359874 18 1 0 2.702843 1.419593 1.150265 19 6 0 0.195938 3.347818 2.239243 20 6 0 0.875596 1.183069 2.437067 21 8 0 0.825332 0.079032 2.954647 22 8 0 -0.490765 4.298053 2.578192 23 8 0 -0.022740 2.144228 2.938303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393402 0.000000 3 C 2.393880 2.715512 0.000000 4 C 1.397295 2.396161 1.393679 0.000000 5 H 1.100696 2.171597 3.396425 2.171812 0.000000 6 H 2.171830 3.395595 2.174024 1.100492 2.508835 7 C 2.506035 1.491373 2.516480 2.902157 3.485428 8 H 3.377821 2.149528 3.236570 3.799709 4.304112 9 H 3.045110 2.126288 3.306761 3.554052 3.883445 10 C 2.878689 2.521552 1.489379 2.487426 3.972504 11 H 3.859103 3.338889 2.154931 3.401307 4.959255 12 H 3.391110 3.206260 2.115247 2.928100 4.407412 13 H 3.393113 3.805625 1.102059 2.164909 4.307574 14 H 2.164644 1.102359 3.809097 3.395173 2.502828 15 C 3.055548 2.906349 2.161797 2.710367 3.884156 16 H 3.887674 3.574704 2.405349 3.387242 4.823639 17 C 2.693650 2.163819 2.925525 3.033247 3.360127 18 H 3.358594 2.392550 3.655604 3.894234 4.017618 19 C 3.437591 3.793636 2.801824 2.894157 3.970063 20 C 2.888764 2.869371 3.747021 3.355055 3.082344 21 O 3.450608 3.419320 4.814792 4.210832 3.288454 22 O 4.328160 4.871807 3.343294 3.490911 4.804042 23 O 3.342401 3.760303 3.678146 3.281201 3.514514 6 7 8 9 10 6 H 0.000000 7 C 4.000169 0.000000 8 H 4.893360 1.123097 0.000000 9 H 4.599209 1.125554 1.799877 0.000000 10 C 3.467196 1.521756 2.175456 2.169818 0.000000 11 H 4.314956 2.177898 2.290237 2.849505 1.121856 12 H 3.770898 2.168879 2.945649 2.264574 1.126577 13 H 2.506981 3.505149 4.104893 4.265314 2.215784 14 H 4.305022 2.209161 2.517788 2.565456 3.514989 15 C 3.381610 3.038797 3.106220 4.152798 2.741697 16 H 4.080661 3.243335 3.121997 4.319034 2.658950 17 C 3.834487 2.715886 2.643026 3.777046 3.152038 18 H 4.799372 2.675735 2.193642 3.636247 3.449032 19 C 3.079881 4.285579 4.516147 5.351049 3.888427 20 C 3.824830 3.910541 4.008208 4.869758 4.352589 21 O 4.600408 4.660292 4.736266 5.480821 5.343675 22 O 3.349473 5.268195 5.558008 6.299960 4.599719 23 O 3.393294 4.674855 4.907431 5.681888 4.682815 11 12 13 14 15 11 H 0.000000 12 H 1.802462 0.000000 13 H 2.485208 2.629155 0.000000 14 H 4.232229 4.159314 4.890915 0.000000 15 C 2.802864 3.812249 2.557957 3.669397 0.000000 16 H 2.284127 3.695733 2.517961 4.366339 1.092666 17 C 3.408537 4.226911 3.671544 2.573696 1.410763 18 H 3.548150 4.506624 4.443177 2.473170 2.238677 19 C 4.082321 4.826833 2.899692 4.510248 1.489462 20 C 4.764140 5.344101 4.419485 3.037390 2.331440 21 O 5.830067 6.279896 5.555168 3.213809 3.539930 22 O 4.719766 5.409911 3.040217 5.658910 2.503459 23 O 5.054350 5.624320 4.042456 4.196415 2.362209 16 17 18 19 20 16 H 0.000000 17 C 2.234384 0.000000 18 H 2.699330 1.092994 0.000000 19 C 2.256723 2.330218 3.344921 0.000000 20 C 3.353775 1.490362 2.247362 2.277544 0.000000 21 O 4.541366 2.504328 2.928813 3.404835 1.220375 22 O 2.937800 3.538627 4.530302 1.220408 3.404407 23 O 3.352111 2.361680 3.339308 1.408948 1.407861 21 22 23 21 O 0.000000 22 O 4.435535 0.000000 23 O 2.232606 2.233314 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 -0.867439 -0.771995 1.405008 2 6 0 -1.336627 -1.372862 0.238651 3 6 0 -1.276619 1.339537 0.353978 4 6 0 -0.822677 0.623495 1.460126 5 1 0 -0.394025 -1.374748 2.195008 6 1 0 -0.299203 1.130692 2.284631 7 6 0 -2.391104 -0.712603 -0.583742 8 1 0 -2.261443 -0.991481 -1.663909 9 1 0 -3.387565 -1.128960 -0.266588 10 6 0 -2.414544 0.802433 -0.442827 11 1 0 -2.443814 1.282048 -1.456570 12 1 0 -3.361857 1.108040 0.084789 13 1 0 -1.095505 2.424762 0.290580 14 1 0 -1.225500 -2.460668 0.098922 15 6 0 0.263340 0.700257 -1.021962 16 1 0 -0.184693 1.336236 -1.789242 17 6 0 0.288313 -0.710274 -1.027312 18 1 0 -0.104371 -1.361803 -1.812134 19 6 0 1.453299 1.151264 -0.247954 20 6 0 1.482108 -1.126076 -0.237919 21 8 0 1.977421 -2.197864 0.070707 22 8 0 1.928703 2.237309 0.041685 23 8 0 2.155086 0.022657 0.219886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595006 0.8570783 0.6505222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6176432989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512282005091E-01 A.U. after 15 cycles Convg = 0.5589D-08 -V/T = 0.9989 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 0.000592621 -0.000005163 -0.000395119 2 6 -0.000592161 0.000560673 0.000262929 3 6 -0.001141956 -0.000204130 0.000626390 4 6 0.000009401 -0.000290464 -0.000092504 5 1 0.000026761 0.000004518 0.000002584 6 1 0.000000570 0.000041997 0.000016728 7 6 0.000266836 -0.000778490 0.000138392 8 1 0.000163870 -0.000285228 -0.000367437 9 1 -0.000396885 -0.000040582 -0.000023092 10 6 0.000179933 0.000405643 -0.000342289 11 1 0.000018797 -0.000033355 0.000362627 12 1 0.000313359 0.000257416 -0.000156098 13 1 0.000332752 0.000253008 -0.000150071 14 1 0.000105761 0.000111398 0.000319503 15 6 -0.000074448 -0.002690340 0.000895620 16 1 -0.000297817 0.000155329 0.000287812 17 6 -0.000619967 0.001637643 0.000121026 18 1 0.000051894 0.000184943 -0.000104883 19 6 0.000585024 0.000377889 -0.000438457 20 6 0.000447793 -0.000252101 -0.000700337 21 8 0.000242624 -0.000595700 0.000135918 22 8 -0.000422856 0.000652741 -0.000118639 23 8 0.000208097 0.000532355 -0.000280603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690340 RMS 0.000530135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001371185 RMS 0.000245536 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 29 30 33 34 36 37 41 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08264 0.00016 0.00403 0.00767 0.00834 Eigenvalues --- 0.01079 0.01124 0.01409 0.01853 0.02083 Eigenvalues --- 0.02175 0.02546 0.02989 0.03037 0.03214 Eigenvalues --- 0.03443 0.03525 0.03675 0.03716 0.03840 Eigenvalues --- 0.04003 0.04326 0.04427 0.04683 0.05129 Eigenvalues --- 0.06186 0.06349 0.06771 0.07496 0.07785 Eigenvalues --- 0.08546 0.09760 0.10126 0.10306 0.11282 Eigenvalues --- 0.11970 0.13301 0.15289 0.16604 0.21320 Eigenvalues --- 0.28003 0.28970 0.30121 0.32974 0.33812 Eigenvalues --- 0.35569 0.37621 0.39498 0.39716 0.39868 Eigenvalues --- 0.40051 0.40160 0.40637 0.40751 0.40930 Eigenvalues --- 0.44678 0.45669 0.46200 0.49342 0.52697 Eigenvalues --- 0.70095 0.95744 0.96841 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D35 1 0.60416 0.57208 -0.16129 -0.12397 0.12252 D29 D69 D1 D67 D13 1 -0.12225 -0.11858 0.11622 0.11178 -0.10847 RFO step: Lambda0=5.830702080D-07 Lambda=-8.81267089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08359136 RMS(Int)= 0.00352587 Iteration 2 RMS(Cart)= 0.00453332 RMS(Int)= 0.00085924 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00085921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00051 0.00000 -0.00438 -0.00426 2.62889 R2 2.64051 -0.00005 0.00000 0.00018 0.00069 2.64119 R3 2.08001 -0.00002 0.00000 0.00007 0.00007 2.08008 R4 2.81829 -0.00034 0.00000 -0.00339 -0.00342 2.81486 R5 2.08316 0.00000 0.00000 0.00060 0.00060 2.08376 R6 4.08902 0.00001 0.00000 0.00178 0.00153 4.09056 R7 2.63367 -0.00005 0.00000 -0.00349 -0.00313 2.63054 R8 2.81452 0.00049 0.00000 0.01088 0.01098 2.82549 R9 2.08259 0.00014 0.00000 0.00131 0.00131 2.08390 R10 4.08520 0.00000 0.00000 -0.00003 -0.00014 4.08506 R11 2.07963 0.00001 0.00000 0.00040 0.00040 2.08003 R12 2.12235 0.00003 0.00000 -0.00200 -0.00200 2.12034 R13 2.12699 0.00004 0.00000 0.00144 0.00144 2.12843 R14 2.87570 0.00030 0.00000 0.00810 0.00819 2.88389 R15 2.12000 0.00002 0.00000 0.00083 0.00083 2.12084 R16 2.12892 0.00005 0.00000 -0.00132 -0.00132 2.12761 R17 2.06484 -0.00014 0.00000 0.00156 0.00156 2.06640 R18 2.66595 -0.00137 0.00000 -0.01715 -0.01814 2.64782 R19 2.81467 -0.00078 0.00000 -0.00476 -0.00487 2.80981 R20 2.06546 0.00000 0.00000 0.00047 0.00047 2.06593 R21 2.81638 -0.00065 0.00000 -0.00718 -0.00732 2.80906 R22 2.30624 0.00071 0.00000 0.00260 0.00260 2.30883 R23 2.66252 -0.00009 0.00000 -0.00011 0.00024 2.66276 R24 2.30617 0.00059 0.00000 0.00159 0.00159 2.30776 R25 2.66047 0.00051 0.00000 0.00980 0.01011 2.67058 A1 2.06516 0.00016 0.00000 -0.00049 -0.00178 2.06338 A2 2.10536 -0.00009 0.00000 0.00173 0.00235 2.10771 A3 2.09996 -0.00008 0.00000 -0.00213 -0.00150 2.09846 A4 2.10453 0.00021 0.00000 -0.01285 -0.01456 2.08997 A5 2.09173 0.00001 0.00000 0.00452 0.00496 2.09668 A6 1.67581 -0.00006 0.00000 0.02538 0.02547 1.70128 A7 2.02445 -0.00023 0.00000 0.00057 0.00168 2.02613 A8 1.64364 0.00010 0.00000 0.01586 0.01529 1.65893 A9 1.72370 -0.00001 0.00000 -0.02172 -0.02121 1.70249 A10 2.08081 0.00003 0.00000 0.01320 0.01213 2.09294 A11 2.09216 0.00026 0.00000 0.01437 0.01456 2.10672 A12 1.69231 -0.00006 0.00000 0.00366 0.00400 1.69630 A13 2.03745 -0.00027 0.00000 -0.02257 -0.02165 2.01580 A14 1.66805 -0.00003 0.00000 -0.01969 -0.02090 1.64715 A15 1.70875 0.00001 0.00000 0.00305 0.00331 1.71206 A16 2.06164 -0.00019 0.00000 0.00042 -0.00063 2.06101 A17 2.10027 0.00013 0.00000 0.00171 0.00220 2.10246 A18 2.10922 0.00005 0.00000 -0.00251 -0.00198 2.10725 A19 1.91643 -0.00004 0.00000 0.00514 0.00676 1.92319 A20 1.88264 0.00003 0.00000 -0.00858 -0.00746 1.87518 A21 1.98296 -0.00011 0.00000 -0.00248 -0.00714 1.97582 A22 1.85601 -0.00004 0.00000 0.00328 0.00261 1.85862 A23 1.91564 0.00007 0.00000 0.00853 0.00979 1.92543 A24 1.90556 0.00008 0.00000 -0.00591 -0.00451 1.90106 A25 1.97883 -0.00018 0.00000 0.00728 0.00281 1.98164 A26 1.92751 0.00004 0.00000 -0.00871 -0.00744 1.92007 A27 1.86928 0.00008 0.00000 0.00770 0.00915 1.87843 A28 1.92022 0.00001 0.00000 -0.00089 0.00049 1.92071 A29 1.90328 0.00011 0.00000 -0.00323 -0.00201 1.90127 A30 1.86011 -0.00005 0.00000 -0.00247 -0.00313 1.85697 A31 1.55353 0.00002 0.00000 -0.00893 -0.00779 1.54574 A32 1.88672 0.00013 0.00000 -0.00382 -0.00625 1.88046 A33 1.72017 -0.00040 0.00000 0.02845 0.02952 1.74969 A34 2.19758 -0.00008 0.00000 0.01054 0.01023 2.20781 A35 2.11326 -0.00051 0.00000 -0.02856 -0.02850 2.08477 A36 1.86563 0.00065 0.00000 0.01009 0.01041 1.87603 A37 1.86570 0.00012 0.00000 0.01271 0.01019 1.87589 A38 1.53856 0.00008 0.00000 0.01947 0.02040 1.55896 A39 1.77850 -0.00028 0.00000 -0.05679 -0.05544 1.72306 A40 2.20478 -0.00008 0.00000 -0.00282 -0.00322 2.20156 A41 1.86619 0.00019 0.00000 0.00294 0.00320 1.86939 A42 2.09647 -0.00009 0.00000 0.00959 0.00967 2.10614 A43 2.35182 -0.00005 0.00000 -0.00084 -0.00063 2.35119 A44 1.90492 -0.00050 0.00000 -0.00995 -0.01037 1.89455 A45 2.02640 0.00055 0.00000 0.01075 0.01096 2.03736 A46 2.35192 -0.00011 0.00000 -0.00091 -0.00070 2.35122 A47 1.90444 -0.00043 0.00000 -0.00710 -0.00760 1.89684 A48 2.02678 0.00054 0.00000 0.00791 0.00813 2.03491 A49 1.88338 0.00009 0.00000 0.00399 0.00400 1.88739 D1 -0.56729 -0.00018 0.00000 -0.03012 -0.02959 -0.59687 D2 2.96146 -0.00011 0.00000 -0.00723 -0.00722 2.95425 D3 1.15134 -0.00006 0.00000 0.00161 0.00076 1.15210 D4 2.74438 -0.00012 0.00000 -0.02400 -0.02332 2.72106 D5 -0.01005 -0.00005 0.00000 -0.00111 -0.00095 -0.01101 D6 -1.82018 0.00000 0.00000 0.00773 0.00702 -1.81316 D7 0.02288 -0.00008 0.00000 -0.04452 -0.04444 -0.02156 D8 -2.95395 0.00004 0.00000 -0.04165 -0.04144 -2.99540 D9 2.99494 -0.00015 0.00000 -0.05023 -0.05028 2.94467 D10 0.01811 -0.00002 0.00000 -0.04736 -0.04728 -0.02917 D11 2.61657 0.00021 0.00000 0.15665 0.15595 2.77252 D12 -1.65102 0.00016 0.00000 0.15851 0.15847 -1.49255 D13 0.46392 0.00023 0.00000 0.14338 0.14315 0.60707 D14 -0.89794 0.00019 0.00000 0.13559 0.13534 -0.76259 D15 1.11766 0.00014 0.00000 0.13746 0.13787 1.25553 D16 -3.05059 0.00020 0.00000 0.12232 0.12255 -2.92804 D17 0.87981 0.00019 0.00000 0.11937 0.11960 0.99941 D18 2.89541 0.00013 0.00000 0.12123 0.12212 3.01753 D19 -1.27284 0.00020 0.00000 0.10610 0.10680 -1.16604 D20 -1.06764 0.00006 0.00000 0.09577 0.09582 -0.97183 D21 2.98917 0.00009 0.00000 0.08933 0.08947 3.07864 D22 0.88750 0.00019 0.00000 0.08001 0.08012 0.96762 D23 1.05073 0.00029 0.00000 0.08917 0.08803 1.13876 D24 -1.17564 0.00032 0.00000 0.08273 0.08168 -1.09396 D25 3.00587 0.00041 0.00000 0.07341 0.07234 3.07821 D26 3.09485 0.00007 0.00000 0.08959 0.08936 -3.09897 D27 0.86849 0.00010 0.00000 0.08316 0.08301 0.95150 D28 -1.23319 0.00020 0.00000 0.07384 0.07367 -1.15952 D29 0.59863 0.00009 0.00000 0.00170 0.00113 0.59976 D30 -2.70861 -0.00003 0.00000 -0.00076 -0.00146 -2.71007 D31 -2.95633 0.00009 0.00000 0.00993 0.01013 -2.94620 D32 0.01962 -0.00002 0.00000 0.00747 0.00754 0.02716 D33 -1.15356 0.00014 0.00000 0.01955 0.02051 -1.13305 D34 1.82239 0.00002 0.00000 0.01709 0.01792 1.84031 D35 -0.65204 0.00005 0.00000 0.11552 0.11571 -0.53633 D36 -2.81616 0.00014 0.00000 0.11802 0.11873 -2.69744 D37 1.44819 0.00013 0.00000 0.12116 0.12122 1.56941 D38 2.89022 -0.00008 0.00000 0.09926 0.09920 2.98942 D39 0.72609 0.00002 0.00000 0.10176 0.10222 0.82830 D40 -1.29275 0.00001 0.00000 0.10490 0.10472 -1.18803 D41 1.11412 -0.00002 0.00000 0.11094 0.11036 1.22448 D42 -1.05001 0.00007 0.00000 0.11344 0.11337 -0.93664 D43 -3.06884 0.00006 0.00000 0.11659 0.11587 -2.95297 D44 -3.11131 0.00003 0.00000 0.09231 0.09199 -3.01931 D45 0.94309 0.00007 0.00000 0.08541 0.08547 1.02856 D46 -0.99419 -0.00051 0.00000 0.06391 0.06378 -0.93041 D47 1.07046 0.00001 0.00000 0.08202 0.08299 1.15345 D48 -1.15832 0.00005 0.00000 0.07513 0.07646 -1.08186 D49 -3.09561 -0.00053 0.00000 0.05362 0.05478 -3.04083 D50 -0.98953 0.00028 0.00000 0.10875 0.10884 -0.88069 D51 3.06487 0.00033 0.00000 0.10185 0.10231 -3.11600 D52 1.12758 -0.00026 0.00000 0.08035 0.08063 1.20821 D53 0.12457 -0.00018 0.00000 -0.17465 -0.17433 -0.04976 D54 2.29266 -0.00025 0.00000 -0.18142 -0.18166 2.11100 D55 -1.95626 -0.00024 0.00000 -0.18678 -0.18632 -2.14258 D56 -2.02851 -0.00010 0.00000 -0.18606 -0.18547 -2.21398 D57 0.13958 -0.00018 0.00000 -0.19284 -0.19280 -0.05322 D58 2.17385 -0.00017 0.00000 -0.19820 -0.19746 1.97639 D59 2.22663 -0.00014 0.00000 -0.19144 -0.19156 2.03506 D60 -1.88847 -0.00022 0.00000 -0.19822 -0.19889 -2.08736 D61 0.14580 -0.00021 0.00000 -0.20358 -0.20355 -0.05775 D62 0.07267 -0.00007 0.00000 -0.10648 -0.10641 -0.03373 D63 1.82601 0.00009 0.00000 -0.07185 -0.07264 1.75337 D64 -1.82143 0.00012 0.00000 -0.04907 -0.04955 -1.87099 D65 -1.71409 -0.00017 0.00000 -0.09669 -0.09591 -1.80999 D66 0.03925 -0.00001 0.00000 -0.06206 -0.06214 -0.02289 D67 2.67500 0.00002 0.00000 -0.03929 -0.03906 2.63594 D68 1.90948 -0.00020 0.00000 -0.07171 -0.07119 1.83829 D69 -2.62036 -0.00004 0.00000 -0.03708 -0.03743 -2.65779 D70 0.01538 -0.00001 0.00000 -0.01430 -0.01434 0.00104 D71 -1.21977 0.00025 0.00000 0.00603 0.00497 -1.21480 D72 1.93361 0.00020 0.00000 0.00987 0.00852 1.94214 D73 0.42141 -0.00006 0.00000 0.00743 0.00750 0.42891 D74 -2.70839 -0.00012 0.00000 0.01127 0.01105 -2.69734 D75 3.10924 0.00008 0.00000 -0.00375 -0.00325 3.10599 D76 -0.02056 0.00002 0.00000 0.00009 0.00031 -0.02026 D77 1.19150 -0.00002 0.00000 0.04642 0.04759 1.23909 D78 -1.96026 -0.00008 0.00000 0.03275 0.03409 -1.92617 D79 -3.13691 0.00006 0.00000 0.03799 0.03746 -3.09945 D80 -0.00549 0.00000 0.00000 0.02432 0.02396 0.01847 D81 -0.46357 0.00008 0.00000 0.05492 0.05469 -0.40888 D82 2.66786 0.00002 0.00000 0.04126 0.04119 2.70905 D83 0.01709 -0.00003 0.00000 0.01510 0.01471 0.03180 D84 -3.11518 -0.00007 0.00000 0.01820 0.01759 -3.09759 D85 -0.00744 0.00002 0.00000 -0.02424 -0.02379 -0.03123 D86 3.12612 -0.00003 0.00000 -0.03508 -0.03456 3.09156 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.357764 0.001800 NO RMS Displacement 0.083557 0.001200 NO Predicted change in Energy=-7.967489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371289 0.976579 -0.146630 2 6 0 0.984565 0.745106 -0.354887 3 6 0 0.070012 3.287041 -0.582757 4 6 0 -0.846186 2.284590 -0.277133 5 1 0 -1.018707 0.191092 0.272266 6 1 0 -1.878469 2.534868 0.011484 7 6 0 1.723520 1.545699 -1.370658 8 1 0 2.824587 1.522267 -1.156024 9 1 0 1.581229 1.040616 -2.367271 10 6 0 1.233968 2.987566 -1.472198 11 1 0 2.076439 3.696197 -1.253938 12 1 0 0.914127 3.190993 -2.532353 13 1 0 -0.215434 4.350131 -0.516266 14 1 0 1.426615 -0.229929 -0.090695 15 6 0 1.221939 3.166469 1.242503 16 1 0 1.774095 4.053578 0.920188 17 6 0 1.725367 1.862842 1.344377 18 1 0 2.740683 1.542525 1.095965 19 6 0 0.137160 3.306532 2.249710 20 6 0 0.955597 1.179369 2.416743 21 8 0 0.999195 0.074333 2.934777 22 8 0 -0.596730 4.217776 2.601549 23 8 0 -0.011847 2.077144 2.921938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391147 0.000000 3 C 2.392318 2.711045 0.000000 4 C 1.397660 2.393263 1.392024 0.000000 5 H 1.100733 2.171026 3.391352 2.171253 0.000000 6 H 2.173674 3.396240 2.171512 1.100703 2.510077 7 C 2.492061 1.489562 2.527281 2.888797 3.471883 8 H 3.395626 2.152088 3.321257 3.850736 4.310795 9 H 2.957647 2.119675 3.242637 3.436349 3.801120 10 C 2.894486 2.517779 1.495187 2.499879 3.992238 11 H 3.822803 3.272525 2.154911 3.389472 4.918840 12 H 3.499657 3.275467 2.126660 3.001047 4.538848 13 H 3.397319 3.802926 1.102751 2.172899 4.308670 14 H 2.165929 1.102678 3.801522 3.394583 2.507708 15 C 3.043630 2.910498 2.161723 2.713696 3.848990 16 H 3.899833 3.632515 2.397983 3.380647 4.810234 17 C 2.721126 2.164629 2.912454 3.069210 3.387346 18 H 3.398339 2.413462 3.604709 3.911738 4.078954 19 C 3.380776 3.750057 2.833330 2.897632 3.866818 20 C 2.893550 2.805594 3.771411 3.424165 3.077881 21 O 3.491038 3.357386 4.853650 4.313588 3.342833 22 O 4.255428 4.827054 3.383876 3.476528 4.670954 23 O 3.279718 3.674880 3.708563 3.312584 3.404662 6 7 8 9 10 6 H 0.000000 7 C 3.982851 0.000000 8 H 4.950473 1.122036 0.000000 9 H 4.456543 1.126318 1.801401 0.000000 10 C 3.477573 1.526091 2.185666 2.170797 0.000000 11 H 4.311760 2.182388 2.301149 2.921789 1.122298 12 H 3.834084 2.170632 2.885963 2.257520 1.125881 13 H 2.517814 3.514878 4.200932 4.196082 2.207069 14 H 4.310235 2.208917 2.481823 2.611702 3.506842 15 C 3.395123 3.115620 3.320363 4.204617 2.720616 16 H 4.058750 3.397057 3.438274 4.463465 2.674254 17 C 3.900751 2.733496 2.752505 3.804361 3.072389 18 H 4.847413 2.668119 2.253643 3.686495 3.309652 19 C 3.109322 4.327140 4.690937 5.341931 3.893241 20 C 3.956587 3.881792 4.046649 4.826744 4.297782 21 O 4.783391 4.607205 4.707784 5.420718 5.288051 22 O 3.344170 5.319962 5.752438 6.287052 4.632525 23 O 3.487769 4.660506 4.998302 5.620321 4.657183 11 12 13 14 15 11 H 0.000000 12 H 1.800151 0.000000 13 H 2.494888 2.585365 0.000000 14 H 4.146067 4.234034 4.884095 0.000000 15 C 2.691282 3.787464 2.561321 3.654425 0.000000 16 H 2.223951 3.661098 2.471754 4.414868 1.093493 17 C 3.199326 4.177455 3.662691 2.555068 1.401164 18 H 3.256005 4.383885 4.384127 2.505300 2.228284 19 C 4.023455 4.846148 2.977255 4.432465 1.486886 20 C 4.589619 5.342462 4.475219 2.914657 2.323433 21 O 5.641249 6.293673 5.627386 3.070626 3.531956 22 O 4.720451 5.449213 3.143831 5.578905 2.501962 23 O 4.941681 5.643348 4.126641 4.058043 2.351459 16 17 18 19 20 16 H 0.000000 17 C 2.231958 0.000000 18 H 2.696401 1.093243 0.000000 19 C 2.237245 2.329435 3.349803 0.000000 20 C 3.342259 1.486488 2.250082 2.285292 0.000000 21 O 4.526967 2.501092 2.927388 3.414606 1.221215 22 O 2.911142 3.538125 4.534543 1.221782 3.416986 23 O 3.332099 2.356382 3.346105 1.409074 1.413212 21 22 23 21 O 0.000000 22 O 4.452656 0.000000 23 O 2.243574 2.242107 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 -0.841406 -0.662843 1.450553 2 6 0 -1.284242 -1.346375 0.322736 3 6 0 -1.309167 1.364022 0.268943 4 6 0 -0.866538 0.734423 1.428863 5 1 0 -0.330034 -1.195365 2.266968 6 1 0 -0.400077 1.313593 2.240358 7 6 0 -2.399002 -0.785884 -0.490869 8 1 0 -2.377974 -1.217786 -1.526235 9 1 0 -3.364269 -1.127336 -0.021547 10 6 0 -2.390885 0.738941 -0.552485 11 1 0 -2.309658 1.080498 -1.618456 12 1 0 -3.376475 1.125320 -0.169167 13 1 0 -1.176992 2.450267 0.132335 14 1 0 -1.116313 -2.432428 0.232259 15 6 0 0.287744 0.697770 -1.026831 16 1 0 -0.110406 1.351366 -1.807866 17 6 0 0.279830 -0.703371 -1.028502 18 1 0 -0.145256 -1.344808 -1.805058 19 6 0 1.469169 1.137000 -0.238072 20 6 0 1.457567 -1.148263 -0.238151 21 8 0 1.942110 -2.232798 0.045341 22 8 0 1.957256 2.219831 0.048284 23 8 0 2.136764 -0.006512 0.243787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2526110 0.8605829 0.6522003 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6602291105 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511811372466E-01 A.U. after 15 cycles Convg = 0.5563D-08 -V/T = 0.9989 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 -0.001265456 -0.000086002 0.000895253 2 6 0.001809622 -0.002251018 -0.001016441 3 6 0.003447257 0.000308536 -0.004087546 4 6 -0.000115996 0.000906408 0.000557002 5 1 -0.000154108 -0.000109332 -0.000361423 6 1 0.000206335 -0.000121595 0.000473343 7 6 -0.001022310 0.002720223 -0.000137703 8 1 -0.000186554 0.000638729 0.000071226 9 1 0.000176071 -0.000042277 0.000120795 10 6 -0.000763236 -0.001465631 0.001438135 11 1 -0.000027107 -0.000236426 0.000079832 12 1 -0.000281322 0.000000114 0.000300187 13 1 -0.000944564 -0.000737455 0.000489819 14 1 -0.000302301 -0.000078147 0.000179017 15 6 0.000270708 0.009304913 -0.001733210 16 1 0.000712689 -0.000319198 -0.001023429 17 6 0.002713804 -0.004952448 -0.000821919 18 1 -0.000288253 -0.000349159 -0.000405185 19 6 -0.002245567 -0.000847979 0.001469810 20 6 -0.001852457 0.000495874 0.002819204 21 8 -0.001492905 0.002485538 -0.000805582 22 8 0.001434823 -0.003295343 -0.000410176 23 8 0.000170827 -0.001968325 0.001908990 ------------------------------------------------------------------- Cartesian Forces: Max 0.009304913 RMS 0.001831091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004334498 RMS 0.000875809 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 25 26 28 31 32 36 37 38 40 41 43 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08087 0.00127 0.00351 0.00677 0.00819 Eigenvalues --- 0.01077 0.01111 0.01345 0.01856 0.02099 Eigenvalues --- 0.02180 0.02561 0.02980 0.03048 0.03216 Eigenvalues --- 0.03447 0.03553 0.03719 0.03796 0.03843 Eigenvalues --- 0.04012 0.04387 0.04422 0.04730 0.05174 Eigenvalues --- 0.06201 0.06360 0.06780 0.07497 0.07798 Eigenvalues --- 0.08532 0.09752 0.10158 0.10318 0.11249 Eigenvalues --- 0.11917 0.13292 0.15296 0.16436 0.21954 Eigenvalues --- 0.28290 0.28919 0.30173 0.33068 0.33963 Eigenvalues --- 0.35690 0.37628 0.39502 0.39768 0.39866 Eigenvalues --- 0.40052 0.40165 0.40638 0.40757 0.40938 Eigenvalues --- 0.44703 0.45672 0.46222 0.49424 0.52927 Eigenvalues --- 0.70276 0.95967 0.96920 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 R18 1 -0.61762 -0.56639 0.15964 0.12417 0.12360 D35 D67 D1 D69 D13 1 -0.12123 -0.11673 -0.11069 0.10926 0.10521 RFO step: Lambda0=9.756391300D-08 Lambda=-6.27089929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01825966 RMS(Int)= 0.00018041 Iteration 2 RMS(Cart)= 0.00021515 RMS(Int)= 0.00004461 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62889 0.00100 0.00000 0.00431 0.00430 2.63319 R2 2.64119 0.00027 0.00000 -0.00116 -0.00114 2.64005 R3 2.08008 0.00003 0.00000 -0.00025 -0.00025 2.07983 R4 2.81486 0.00099 0.00000 0.00191 0.00194 2.81680 R5 2.08376 -0.00001 0.00000 -0.00069 -0.00069 2.08307 R6 4.09056 0.00006 0.00000 -0.00525 -0.00529 4.08527 R7 2.63054 0.00028 0.00000 0.00221 0.00223 2.63277 R8 2.82549 -0.00213 0.00000 -0.00890 -0.00890 2.81659 R9 2.08390 -0.00044 0.00000 -0.00077 -0.00077 2.08313 R10 4.08506 0.00022 0.00000 -0.00027 -0.00026 4.08481 R11 2.08003 -0.00010 0.00000 -0.00017 -0.00017 2.07986 R12 2.12034 -0.00018 0.00000 0.00047 0.00047 2.12081 R13 2.12843 -0.00011 0.00000 -0.00023 -0.00023 2.12821 R14 2.88389 -0.00100 0.00000 -0.00601 -0.00598 2.87791 R15 2.12084 -0.00015 0.00000 0.00023 0.00023 2.12107 R16 2.12761 -0.00020 0.00000 0.00038 0.00038 2.12798 R17 2.06640 0.00040 0.00000 -0.00105 -0.00105 2.06535 R18 2.64782 0.00433 0.00000 0.01498 0.01495 2.66277 R19 2.80981 0.00267 0.00000 0.00473 0.00472 2.81453 R20 2.06593 -0.00007 0.00000 -0.00080 -0.00080 2.06513 R21 2.80906 0.00271 0.00000 0.00552 0.00554 2.81459 R22 2.30883 -0.00344 0.00000 -0.00260 -0.00260 2.30624 R23 2.66276 0.00031 0.00000 -0.00009 -0.00010 2.66266 R24 2.30776 -0.00264 0.00000 -0.00140 -0.00140 2.30636 R25 2.67058 -0.00223 0.00000 -0.00890 -0.00891 2.66168 A1 2.06338 -0.00046 0.00000 -0.00047 -0.00057 2.06280 A2 2.10771 0.00023 0.00000 -0.00029 -0.00025 2.10745 A3 2.09846 0.00025 0.00000 0.00178 0.00182 2.10028 A4 2.08997 -0.00083 0.00000 0.00094 0.00082 2.09079 A5 2.09668 -0.00012 0.00000 -0.00262 -0.00258 2.09411 A6 1.70128 0.00037 0.00000 -0.00991 -0.00993 1.69135 A7 2.02613 0.00105 0.00000 0.00450 0.00455 2.03068 A8 1.65893 -0.00049 0.00000 -0.00319 -0.00318 1.65575 A9 1.70249 -0.00015 0.00000 0.00635 0.00635 1.70884 A10 2.09294 -0.00005 0.00000 0.00105 0.00101 2.09395 A11 2.10672 -0.00080 0.00000 -0.01304 -0.01307 2.09364 A12 1.69630 0.00012 0.00000 -0.00835 -0.00833 1.68797 A13 2.01580 0.00090 0.00000 0.01327 0.01333 2.02913 A14 1.64715 0.00007 0.00000 0.00839 0.00831 1.65547 A15 1.71206 -0.00029 0.00000 -0.00228 -0.00241 1.70965 A16 2.06101 0.00063 0.00000 0.00255 0.00249 2.06349 A17 2.10246 -0.00047 0.00000 -0.00217 -0.00213 2.10033 A18 2.10725 -0.00013 0.00000 -0.00033 -0.00029 2.10695 A19 1.92319 0.00015 0.00000 -0.00104 -0.00094 1.92225 A20 1.87518 -0.00025 0.00000 -0.00057 -0.00056 1.87461 A21 1.97582 0.00057 0.00000 0.00631 0.00612 1.98194 A22 1.85862 0.00015 0.00000 -0.00050 -0.00053 1.85809 A23 1.92543 -0.00039 0.00000 -0.00619 -0.00615 1.91929 A24 1.90106 -0.00026 0.00000 0.00182 0.00187 1.90293 A25 1.98164 0.00048 0.00000 0.00043 0.00022 1.98186 A26 1.92007 -0.00011 0.00000 0.00099 0.00103 1.92110 A27 1.87843 -0.00033 0.00000 -0.00265 -0.00256 1.87587 A28 1.92071 -0.00004 0.00000 -0.00196 -0.00187 1.91884 A29 1.90127 -0.00020 0.00000 0.00224 0.00227 1.90355 A30 1.85697 0.00018 0.00000 0.00100 0.00097 1.85795 A31 1.54574 -0.00035 0.00000 -0.00045 -0.00044 1.54530 A32 1.88046 -0.00056 0.00000 -0.00451 -0.00459 1.87588 A33 1.74969 0.00143 0.00000 -0.00012 -0.00014 1.74955 A34 2.20781 0.00047 0.00000 -0.00473 -0.00477 2.20304 A35 2.08477 0.00174 0.00000 0.01769 0.01770 2.10246 A36 1.87603 -0.00225 0.00000 -0.00925 -0.00923 1.86680 A37 1.87589 -0.00025 0.00000 0.00324 0.00312 1.87901 A38 1.55896 -0.00041 0.00000 -0.01061 -0.01057 1.54840 A39 1.72306 0.00091 0.00000 0.01646 0.01651 1.73957 A40 2.20156 0.00024 0.00000 0.00024 0.00023 2.20179 A41 1.86939 -0.00083 0.00000 -0.00210 -0.00214 1.86726 A42 2.10614 0.00057 0.00000 -0.00149 -0.00146 2.10468 A43 2.35119 0.00032 0.00000 0.00103 0.00106 2.35224 A44 1.89455 0.00189 0.00000 0.00884 0.00878 1.90333 A45 2.03736 -0.00222 0.00000 -0.00982 -0.00980 2.02756 A46 2.35122 0.00063 0.00000 0.00098 0.00098 2.35219 A47 1.89684 0.00169 0.00000 0.00647 0.00643 1.90327 A48 2.03491 -0.00231 0.00000 -0.00723 -0.00724 2.02767 A49 1.88739 -0.00049 0.00000 -0.00329 -0.00337 1.88402 D1 -0.59687 0.00057 0.00000 0.00613 0.00614 -0.59073 D2 2.95425 0.00005 0.00000 -0.00276 -0.00274 2.95151 D3 1.15210 0.00003 0.00000 -0.00338 -0.00338 1.14872 D4 2.72106 0.00039 0.00000 -0.00056 -0.00056 2.72050 D5 -0.01101 -0.00013 0.00000 -0.00946 -0.00944 -0.02045 D6 -1.81316 -0.00015 0.00000 -0.01007 -0.01008 -1.82324 D7 -0.02156 0.00034 0.00000 0.01862 0.01861 -0.00294 D8 -2.99540 0.00012 0.00000 0.01826 0.01825 -2.97715 D9 2.94467 0.00051 0.00000 0.02506 0.02507 2.96973 D10 -0.02917 0.00030 0.00000 0.02470 0.02470 -0.00447 D11 2.77252 -0.00040 0.00000 -0.03690 -0.03692 2.73561 D12 -1.49255 -0.00029 0.00000 -0.03836 -0.03835 -1.53090 D13 0.60707 -0.00043 0.00000 -0.03260 -0.03261 0.57446 D14 -0.76259 -0.00015 0.00000 -0.02994 -0.02994 -0.79253 D15 1.25553 -0.00003 0.00000 -0.03140 -0.03137 1.22416 D16 -2.92804 -0.00017 0.00000 -0.02564 -0.02563 -2.95367 D17 0.99941 -0.00038 0.00000 -0.02358 -0.02356 0.97585 D18 3.01753 -0.00026 0.00000 -0.02504 -0.02500 2.99253 D19 -1.16604 -0.00040 0.00000 -0.01928 -0.01926 -1.18529 D20 -0.97183 -0.00002 0.00000 -0.02044 -0.02046 -0.99229 D21 3.07864 -0.00005 0.00000 -0.01731 -0.01731 3.06133 D22 0.96762 -0.00063 0.00000 -0.01526 -0.01521 0.95241 D23 1.13876 -0.00090 0.00000 -0.02193 -0.02201 1.11675 D24 -1.09396 -0.00093 0.00000 -0.01880 -0.01886 -1.11282 D25 3.07821 -0.00151 0.00000 -0.01675 -0.01676 3.06145 D26 -3.09897 0.00005 0.00000 -0.01688 -0.01691 -3.11588 D27 0.95150 0.00002 0.00000 -0.01375 -0.01376 0.93774 D28 -1.15952 -0.00056 0.00000 -0.01170 -0.01166 -1.17119 D29 0.59976 -0.00039 0.00000 -0.01188 -0.01192 0.58784 D30 -2.71007 -0.00021 0.00000 -0.01170 -0.01174 -2.72180 D31 -2.94620 -0.00005 0.00000 -0.00522 -0.00527 -2.95146 D32 0.02716 0.00014 0.00000 -0.00504 -0.00508 0.02208 D33 -1.13305 -0.00054 0.00000 -0.01693 -0.01687 -1.14993 D34 1.84031 -0.00035 0.00000 -0.01675 -0.01669 1.82361 D35 -0.53633 0.00027 0.00000 -0.01656 -0.01652 -0.55284 D36 -2.69744 0.00005 0.00000 -0.01507 -0.01502 -2.71246 D37 1.56941 0.00008 0.00000 -0.01531 -0.01529 1.55412 D38 2.98942 0.00031 0.00000 -0.01716 -0.01715 2.97227 D39 0.82830 0.00009 0.00000 -0.01567 -0.01565 0.81265 D40 -1.18803 0.00013 0.00000 -0.01591 -0.01593 -1.20395 D41 1.22448 0.00044 0.00000 -0.02108 -0.02107 1.20341 D42 -0.93664 0.00023 0.00000 -0.01959 -0.01957 -0.95620 D43 -2.95297 0.00026 0.00000 -0.01984 -0.01984 -2.97281 D44 -3.01931 0.00010 0.00000 -0.01971 -0.01974 -3.03905 D45 1.02856 -0.00015 0.00000 -0.01347 -0.01347 1.01509 D46 -0.93041 0.00191 0.00000 -0.00178 -0.00180 -0.93221 D47 1.15345 0.00012 0.00000 -0.02102 -0.02096 1.13249 D48 -1.08186 -0.00013 0.00000 -0.01479 -0.01470 -1.09656 D49 -3.04083 0.00193 0.00000 -0.00309 -0.00303 -3.04386 D50 -0.88069 -0.00077 0.00000 -0.03588 -0.03587 -0.91656 D51 -3.11600 -0.00102 0.00000 -0.02965 -0.02960 3.13758 D52 1.20821 0.00104 0.00000 -0.01795 -0.01793 1.19028 D53 -0.04976 0.00007 0.00000 0.03521 0.03526 -0.01450 D54 2.11100 0.00024 0.00000 0.03532 0.03534 2.14634 D55 -2.14258 0.00032 0.00000 0.03672 0.03676 -2.10581 D56 -2.21398 -0.00025 0.00000 0.03668 0.03673 -2.17725 D57 -0.05322 -0.00008 0.00000 0.03680 0.03681 -0.01641 D58 1.97639 0.00000 0.00000 0.03819 0.03824 2.01462 D59 2.03506 -0.00006 0.00000 0.03975 0.03976 2.07483 D60 -2.08736 0.00011 0.00000 0.03986 0.03984 -2.04752 D61 -0.05775 0.00019 0.00000 0.04126 0.04127 -0.01648 D62 -0.03373 -0.00003 0.00000 0.02061 0.02062 -0.01312 D63 1.75337 -0.00066 0.00000 0.00927 0.00924 1.76261 D64 -1.87099 -0.00061 0.00000 0.00166 0.00165 -1.86934 D65 -1.80999 0.00067 0.00000 0.02719 0.02721 -1.78278 D66 -0.02289 0.00004 0.00000 0.01585 0.01583 -0.00705 D67 2.63594 0.00009 0.00000 0.00824 0.00824 2.64418 D68 1.83829 0.00037 0.00000 0.01454 0.01458 1.85287 D69 -2.65779 -0.00026 0.00000 0.00320 0.00320 -2.65459 D70 0.00104 -0.00021 0.00000 -0.00442 -0.00439 -0.00335 D71 -1.21480 -0.00047 0.00000 0.01085 0.01081 -1.20399 D72 1.94214 -0.00040 0.00000 0.00684 0.00681 1.94894 D73 0.42891 0.00034 0.00000 0.01419 0.01419 0.44310 D74 -2.69734 0.00041 0.00000 0.01019 0.01018 -2.68716 D75 3.10599 0.00029 0.00000 0.01886 0.01887 3.12486 D76 -0.02026 0.00036 0.00000 0.01486 0.01486 -0.00540 D77 1.23909 -0.00013 0.00000 -0.02889 -0.02886 1.21023 D78 -1.92617 0.00015 0.00000 -0.01672 -0.01667 -1.94284 D79 -3.09945 -0.00028 0.00000 -0.01954 -0.01959 -3.11904 D80 0.01847 0.00000 0.00000 -0.00737 -0.00740 0.01108 D81 -0.40888 -0.00031 0.00000 -0.02607 -0.02609 -0.43497 D82 2.70905 -0.00003 0.00000 -0.01390 -0.01390 2.69515 D83 0.03180 -0.00034 0.00000 -0.01940 -0.01945 0.01235 D84 -3.09759 -0.00030 0.00000 -0.02266 -0.02269 -3.12028 D85 -0.03123 0.00023 0.00000 0.01679 0.01678 -0.01445 D86 3.09156 0.00049 0.00000 0.02654 0.02651 3.11807 Item Value Threshold Converged? Maximum Force 0.004334 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.086013 0.001800 NO RMS Displacement 0.018249 0.001200 NO Predicted change in Energy=-3.268951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365939 0.973311 -0.148809 2 6 0 0.991231 0.741987 -0.363765 3 6 0 0.073135 3.286837 -0.583420 4 6 0 -0.838509 2.282978 -0.263748 5 1 0 -1.014205 0.182045 0.257356 6 1 0 -1.864265 2.533176 0.047022 7 6 0 1.731733 1.557973 -1.367593 8 1 0 2.828879 1.558661 -1.131400 9 1 0 1.620374 1.047291 -2.365152 10 6 0 1.223694 2.989022 -1.482885 11 1 0 2.061789 3.709673 -1.287728 12 1 0 0.883320 3.174448 -2.540155 13 1 0 -0.224289 4.345483 -0.506173 14 1 0 1.430559 -0.236189 -0.108319 15 6 0 1.229864 3.167335 1.238709 16 1 0 1.795608 4.040409 0.903773 17 6 0 1.717562 1.849611 1.344778 18 1 0 2.728860 1.514867 1.100898 19 6 0 0.146312 3.312295 2.250226 20 6 0 0.938299 1.182862 2.424852 21 8 0 0.953679 0.075444 2.937630 22 8 0 -0.590544 4.221546 2.596205 23 8 0 -0.006711 2.092316 2.938391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393423 0.000000 3 C 2.394593 2.714298 0.000000 4 C 1.397055 2.394286 1.393204 0.000000 5 H 1.100601 2.172809 3.395431 2.171714 0.000000 6 H 2.171753 3.395727 2.172322 1.100614 2.508917 7 C 2.495494 1.490586 2.520882 2.889680 3.474739 8 H 3.393373 2.152480 3.298637 3.837603 4.311962 9 H 2.977094 2.120043 3.253319 3.462503 3.816701 10 C 2.893058 2.521039 1.490475 2.497493 3.989455 11 H 3.831276 3.287394 2.151647 3.390534 4.928812 12 H 3.481980 3.265759 2.120812 2.990224 4.514548 13 H 3.394012 3.805648 1.102343 2.165632 4.305945 14 H 2.166087 1.102311 3.805264 3.393970 2.507092 15 C 3.047218 2.916707 2.161586 2.705112 3.861458 16 H 3.897089 3.623984 2.397191 3.374943 4.816625 17 C 2.709185 2.161829 2.913367 3.051011 3.380210 18 H 3.381247 2.400403 3.609665 3.895944 4.061837 19 C 3.389486 3.762090 2.834705 2.889538 3.888032 20 C 2.892867 2.823749 3.771594 3.405272 3.084144 21 O 3.474718 3.368219 4.846256 4.281819 3.326830 22 O 4.258707 4.834332 3.379965 3.463938 4.686926 23 O 3.303335 3.704525 3.719732 3.313900 3.442692 6 7 8 9 10 6 H 0.000000 7 C 3.985393 0.000000 8 H 4.935987 1.122283 0.000000 9 H 4.491008 1.126198 1.801146 0.000000 10 C 3.476191 1.522924 2.178554 2.169348 0.000000 11 H 4.310406 2.178331 2.289043 2.905850 1.122420 12 H 3.828047 2.169722 2.894919 2.258023 1.126080 13 H 2.505993 3.512588 4.180805 4.211491 2.211472 14 H 4.306899 2.212576 2.494691 2.603199 3.512010 15 C 3.375782 3.103986 3.280564 4.199393 2.727436 16 H 4.049746 3.365363 3.371743 4.435688 2.669951 17 C 3.870519 2.728041 2.729677 3.796938 3.088340 18 H 4.821245 2.662624 2.234966 3.668906 3.333856 19 C 3.082783 4.322015 4.659055 5.348347 3.898894 20 C 3.915582 3.892670 4.045052 4.840222 4.314403 21 O 4.726190 4.619329 4.719461 5.432170 5.301208 22 O 3.312294 5.310300 5.716507 6.291194 4.631366 23 O 3.464805 4.674313 4.988844 5.645091 4.676073 11 12 13 14 15 11 H 0.000000 12 H 1.801063 0.000000 13 H 2.498247 2.595227 0.000000 14 H 4.166447 4.224422 4.887589 0.000000 15 C 2.714611 3.794727 2.558751 3.665889 0.000000 16 H 2.232245 3.666442 2.482137 4.409862 1.092935 17 C 3.241667 4.188538 3.664176 2.558207 1.409077 18 H 3.311750 4.406528 4.395015 2.492788 2.235315 19 C 4.042781 4.848704 2.966911 4.450142 1.489384 20 C 4.629282 5.349834 4.465948 2.944993 2.330253 21 O 5.682357 6.294037 5.610760 3.098764 3.538701 22 O 4.730943 5.445263 3.126381 5.592022 2.503605 23 O 4.975401 5.654876 4.121786 4.095134 2.360869 16 17 18 19 20 16 H 0.000000 17 C 2.236106 0.000000 18 H 2.699663 1.092820 0.000000 19 C 2.250170 2.329830 3.349815 0.000000 20 C 3.348766 1.489418 2.251487 2.278644 0.000000 21 O 4.535016 2.503670 2.932029 3.406108 1.220473 22 O 2.931016 3.538291 4.536574 1.220408 3.405924 23 O 3.344112 2.360430 3.345621 1.409019 1.408500 21 22 23 21 O 0.000000 22 O 4.437495 0.000000 23 O 2.233859 2.234182 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 -0.841346 -0.684564 1.441887 2 6 0 -1.295748 -1.355170 0.308118 3 6 0 -1.309349 1.358993 0.284766 4 6 0 -0.850197 0.712415 1.430251 5 1 0 -0.340059 -1.230545 2.255482 6 1 0 -0.359581 1.278226 2.236791 7 6 0 -2.401123 -0.771857 -0.504125 8 1 0 -2.361959 -1.170274 -1.552575 9 1 0 -3.371517 -1.133336 -0.061417 10 6 0 -2.402126 0.750907 -0.526151 11 1 0 -2.346156 1.118482 -1.585199 12 1 0 -3.379770 1.124143 -0.110263 13 1 0 -1.163933 2.445699 0.170387 14 1 0 -1.137432 -2.441656 0.210265 15 6 0 0.278307 0.704865 -1.028215 16 1 0 -0.137021 1.350437 -1.806190 17 6 0 0.275633 -0.704208 -1.026241 18 1 0 -0.147956 -1.349196 -1.800074 19 6 0 1.467109 1.138160 -0.242551 20 6 0 1.465275 -1.140483 -0.243438 21 8 0 1.949489 -2.220534 0.054189 22 8 0 1.952048 2.216958 0.058157 23 8 0 2.151809 -0.002215 0.222277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580496 0.8583033 0.6512359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6575978821 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514968068736E-01 A.U. after 14 cycles Convg = 0.7158D-08 -V/T = 0.9989 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 0.000108006 0.000028136 0.000018492 2 6 0.000008110 0.000241288 0.000163992 3 6 0.000097020 0.000077542 0.000308797 4 6 -0.000093278 -0.000120344 -0.000106457 5 1 0.000002581 -0.000012260 -0.000017289 6 1 0.000013097 0.000012814 0.000086408 7 6 -0.000030285 -0.000149380 -0.000095101 8 1 0.000011610 0.000010005 0.000057569 9 1 0.000081731 -0.000044433 0.000004153 10 6 -0.000033876 -0.000002615 0.000019442 11 1 0.000004167 0.000036786 -0.000017471 12 1 0.000002475 0.000018186 -0.000001728 13 1 -0.000053345 0.000022275 -0.000109119 14 1 0.000007528 -0.000025021 -0.000117269 15 6 -0.000100026 -0.000496818 -0.000125924 16 1 0.000107928 -0.000073490 0.000042993 17 6 -0.000503984 0.000201944 -0.000005251 18 1 0.000041407 0.000036139 0.000109337 19 6 0.000143370 -0.000088966 0.000017112 20 6 0.000327481 0.000082861 -0.000224371 21 8 0.000053389 -0.000439805 -0.000007808 22 8 -0.000228557 0.000335391 -0.000003032 23 8 0.000033453 0.000349765 0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503984 RMS 0.000152676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396457 RMS 0.000080818 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 36 37 38 40 41 42 43 44 45 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08223 0.00081 0.00356 0.00677 0.00846 Eigenvalues --- 0.01069 0.01087 0.01363 0.01857 0.02092 Eigenvalues --- 0.02173 0.02564 0.02980 0.03046 0.03222 Eigenvalues --- 0.03446 0.03568 0.03727 0.03791 0.03837 Eigenvalues --- 0.04012 0.04405 0.04452 0.04721 0.05150 Eigenvalues --- 0.06178 0.06355 0.06776 0.07488 0.07765 Eigenvalues --- 0.08527 0.09753 0.10153 0.10325 0.11275 Eigenvalues --- 0.11928 0.13309 0.15329 0.16506 0.22261 Eigenvalues --- 0.28425 0.28954 0.30318 0.33180 0.34113 Eigenvalues --- 0.35815 0.37729 0.39508 0.39787 0.39867 Eigenvalues --- 0.40053 0.40174 0.40640 0.40758 0.40939 Eigenvalues --- 0.44749 0.45697 0.46365 0.49431 0.52969 Eigenvalues --- 0.70274 0.96104 0.97016 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D29 D35 1 -0.61276 -0.56641 0.16010 0.12701 -0.12665 R18 D67 D69 D1 D13 1 0.12510 -0.11516 0.11276 -0.11101 0.10339 RFO step: Lambda0=1.766963133D-07 Lambda=-3.26340135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01511712 RMS(Int)= 0.00012437 Iteration 2 RMS(Cart)= 0.00015607 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00006 0.00000 -0.00186 -0.00186 2.63133 R2 2.64005 -0.00001 0.00000 0.00065 0.00067 2.64072 R3 2.07983 0.00000 0.00000 0.00011 0.00011 2.07995 R4 2.81680 -0.00009 0.00000 -0.00020 -0.00021 2.81659 R5 2.08307 0.00000 0.00000 0.00020 0.00020 2.08327 R6 4.08527 -0.00010 0.00000 0.00542 0.00542 4.09068 R7 2.63277 0.00007 0.00000 -0.00042 -0.00041 2.63237 R8 2.81659 0.00002 0.00000 0.00029 0.00030 2.81689 R9 2.08313 0.00003 0.00000 0.00010 0.00010 2.08322 R10 4.08481 -0.00011 0.00000 -0.00013 -0.00013 4.08468 R11 2.07986 0.00002 0.00000 0.00002 0.00002 2.07988 R12 2.12081 0.00002 0.00000 0.00059 0.00059 2.12140 R13 2.12821 0.00001 0.00000 -0.00041 -0.00041 2.12780 R14 2.87791 0.00001 0.00000 0.00006 0.00006 2.87797 R15 2.12107 0.00002 0.00000 -0.00005 -0.00005 2.12101 R16 2.12798 0.00000 0.00000 0.00017 0.00017 2.12815 R17 2.06535 -0.00002 0.00000 0.00019 0.00019 2.06554 R18 2.66277 -0.00028 0.00000 -0.00251 -0.00253 2.66024 R19 2.81453 -0.00006 0.00000 -0.00013 -0.00013 2.81440 R20 2.06513 0.00000 0.00000 0.00041 0.00041 2.06554 R21 2.81459 -0.00026 0.00000 -0.00174 -0.00175 2.81284 R22 2.30624 0.00039 0.00000 0.00093 0.00093 2.30717 R23 2.66266 -0.00004 0.00000 -0.00015 -0.00014 2.66252 R24 2.30636 0.00040 0.00000 0.00064 0.00064 2.30700 R25 2.66168 0.00033 0.00000 0.00269 0.00270 2.66438 A1 2.06280 0.00003 0.00000 0.00148 0.00144 2.06424 A2 2.10745 -0.00003 0.00000 -0.00091 -0.00089 2.10656 A3 2.10028 0.00000 0.00000 -0.00038 -0.00036 2.09993 A4 2.09079 0.00008 0.00000 0.00510 0.00504 2.09582 A5 2.09411 0.00000 0.00000 -0.00071 -0.00070 2.09341 A6 1.69135 -0.00005 0.00000 -0.00505 -0.00503 1.68632 A7 2.03068 -0.00009 0.00000 -0.00275 -0.00271 2.02797 A8 1.65575 0.00005 0.00000 -0.00363 -0.00366 1.65209 A9 1.70884 0.00003 0.00000 0.00463 0.00465 1.71349 A10 2.09395 0.00001 0.00000 -0.00239 -0.00242 2.09153 A11 2.09364 0.00003 0.00000 0.00104 0.00104 2.09468 A12 1.68797 -0.00003 0.00000 -0.00119 -0.00119 1.68678 A13 2.02913 -0.00005 0.00000 -0.00032 -0.00030 2.02884 A14 1.65547 0.00000 0.00000 0.00295 0.00292 1.65839 A15 1.70965 0.00006 0.00000 0.00261 0.00263 1.71228 A16 2.06349 -0.00008 0.00000 -0.00069 -0.00072 2.06277 A17 2.10033 0.00004 0.00000 -0.00037 -0.00036 2.09997 A18 2.10695 0.00003 0.00000 0.00059 0.00060 2.10755 A19 1.92225 0.00000 0.00000 -0.00182 -0.00177 1.92048 A20 1.87461 0.00001 0.00000 0.00245 0.00250 1.87711 A21 1.98194 -0.00006 0.00000 -0.00036 -0.00053 1.98141 A22 1.85809 -0.00002 0.00000 -0.00090 -0.00092 1.85717 A23 1.91929 0.00002 0.00000 -0.00101 -0.00097 1.91832 A24 1.90293 0.00006 0.00000 0.00174 0.00179 1.90472 A25 1.98186 0.00002 0.00000 0.00110 0.00095 1.98282 A26 1.92110 -0.00003 0.00000 0.00040 0.00044 1.92154 A27 1.87587 0.00000 0.00000 -0.00143 -0.00138 1.87449 A28 1.91884 0.00000 0.00000 -0.00008 -0.00005 1.91880 A29 1.90355 0.00001 0.00000 -0.00018 -0.00013 1.90342 A30 1.85795 -0.00001 0.00000 0.00010 0.00007 1.85802 A31 1.54530 0.00004 0.00000 0.00148 0.00151 1.54681 A32 1.87588 0.00004 0.00000 0.00393 0.00386 1.87974 A33 1.74955 -0.00008 0.00000 -0.00325 -0.00321 1.74634 A34 2.20304 -0.00009 0.00000 -0.00360 -0.00360 2.19944 A35 2.10246 -0.00006 0.00000 0.00113 0.00113 2.10359 A36 1.86680 0.00014 0.00000 0.00123 0.00123 1.86803 A37 1.87901 0.00002 0.00000 -0.00316 -0.00324 1.87577 A38 1.54840 0.00001 0.00000 -0.00227 -0.00225 1.54615 A39 1.73957 -0.00004 0.00000 0.01004 0.01008 1.74965 A40 2.20179 -0.00004 0.00000 -0.00104 -0.00104 2.20075 A41 1.86726 0.00012 0.00000 0.00120 0.00119 1.86845 A42 2.10468 -0.00008 0.00000 -0.00206 -0.00206 2.10262 A43 2.35224 -0.00005 0.00000 -0.00106 -0.00105 2.35119 A44 1.90333 -0.00015 0.00000 -0.00157 -0.00159 1.90173 A45 2.02756 0.00020 0.00000 0.00265 0.00266 2.03023 A46 2.35219 -0.00011 0.00000 -0.00054 -0.00053 2.35167 A47 1.90327 -0.00015 0.00000 -0.00156 -0.00160 1.90166 A48 2.02767 0.00026 0.00000 0.00214 0.00215 2.02983 A49 1.88402 0.00005 0.00000 0.00090 0.00088 1.88489 D1 -0.59073 -0.00003 0.00000 0.00626 0.00630 -0.58443 D2 2.95151 0.00002 0.00000 0.00224 0.00225 2.95376 D3 1.14872 0.00001 0.00000 0.00009 0.00006 1.14877 D4 2.72050 -0.00003 0.00000 0.00504 0.00507 2.72557 D5 -0.02045 0.00001 0.00000 0.00102 0.00103 -0.01942 D6 -1.82324 0.00001 0.00000 -0.00114 -0.00117 -1.82441 D7 -0.00294 -0.00001 0.00000 0.00696 0.00697 0.00402 D8 -2.97715 0.00002 0.00000 0.01006 0.01006 -2.96709 D9 2.96973 0.00000 0.00000 0.00812 0.00813 2.97787 D10 -0.00447 0.00002 0.00000 0.01122 0.01123 0.00676 D11 2.73561 -0.00001 0.00000 -0.03039 -0.03041 2.70519 D12 -1.53090 -0.00003 0.00000 -0.03104 -0.03105 -1.56194 D13 0.57446 0.00001 0.00000 -0.02739 -0.02739 0.54707 D14 -0.79253 -0.00004 0.00000 -0.02614 -0.02615 -0.81867 D15 1.22416 -0.00006 0.00000 -0.02679 -0.02678 1.19738 D16 -2.95367 -0.00002 0.00000 -0.02315 -0.02313 -2.97679 D17 0.97585 0.00000 0.00000 -0.02330 -0.02329 0.95255 D18 2.99253 -0.00001 0.00000 -0.02396 -0.02393 2.96860 D19 -1.18529 0.00003 0.00000 -0.02031 -0.02027 -1.20557 D20 -0.99229 -0.00007 0.00000 -0.01577 -0.01576 -1.00805 D21 3.06133 -0.00003 0.00000 -0.01309 -0.01309 3.04824 D22 0.95241 0.00005 0.00000 -0.01133 -0.01134 0.94107 D23 1.11675 0.00001 0.00000 -0.01213 -0.01215 1.10460 D24 -1.11282 0.00005 0.00000 -0.00945 -0.00948 -1.12229 D25 3.06145 0.00013 0.00000 -0.00769 -0.00773 3.05372 D26 -3.11588 -0.00007 0.00000 -0.01489 -0.01489 -3.13077 D27 0.93774 -0.00003 0.00000 -0.01221 -0.01221 0.92552 D28 -1.17119 0.00005 0.00000 -0.01045 -0.01047 -1.18165 D29 0.58784 -0.00001 0.00000 -0.00082 -0.00084 0.58700 D30 -2.72180 -0.00003 0.00000 -0.00403 -0.00405 -2.72585 D31 -2.95146 -0.00005 0.00000 -0.00566 -0.00567 -2.95713 D32 0.02208 -0.00007 0.00000 -0.00887 -0.00887 0.01320 D33 -1.14993 0.00001 0.00000 -0.00305 -0.00303 -1.15295 D34 1.82361 -0.00001 0.00000 -0.00626 -0.00623 1.81738 D35 -0.55284 -0.00001 0.00000 -0.02053 -0.02053 -0.57338 D36 -2.71246 -0.00001 0.00000 -0.02153 -0.02151 -2.73397 D37 1.55412 0.00001 0.00000 -0.02106 -0.02106 1.53306 D38 2.97227 0.00001 0.00000 -0.01619 -0.01620 2.95606 D39 0.81265 0.00001 0.00000 -0.01718 -0.01718 0.79547 D40 -1.20395 0.00003 0.00000 -0.01671 -0.01673 -1.22068 D41 1.20341 -0.00004 0.00000 -0.02061 -0.02064 1.18277 D42 -0.95620 -0.00004 0.00000 -0.02161 -0.02162 -0.97782 D43 -2.97281 -0.00002 0.00000 -0.02114 -0.02117 -2.99398 D44 -3.03905 -0.00007 0.00000 -0.01636 -0.01637 -3.05542 D45 1.01509 0.00000 0.00000 -0.01390 -0.01392 1.00117 D46 -0.93221 -0.00013 0.00000 -0.01517 -0.01518 -0.94739 D47 1.13249 -0.00007 0.00000 -0.01428 -0.01424 1.11824 D48 -1.09656 0.00000 0.00000 -0.01182 -0.01179 -1.10835 D49 -3.04386 -0.00013 0.00000 -0.01309 -0.01305 -3.05691 D50 -0.91656 -0.00003 0.00000 -0.01499 -0.01498 -0.93154 D51 3.13758 0.00004 0.00000 -0.01253 -0.01253 3.12505 D52 1.19028 -0.00009 0.00000 -0.01380 -0.01379 1.17649 D53 -0.01450 0.00001 0.00000 0.03235 0.03235 0.01785 D54 2.14634 -0.00001 0.00000 0.03361 0.03359 2.17993 D55 -2.10581 -0.00001 0.00000 0.03357 0.03358 -2.07224 D56 -2.17725 0.00004 0.00000 0.03578 0.03580 -2.14145 D57 -0.01641 0.00003 0.00000 0.03704 0.03704 0.02063 D58 2.01462 0.00002 0.00000 0.03700 0.03703 2.05165 D59 2.07483 0.00003 0.00000 0.03643 0.03643 2.11126 D60 -2.04752 0.00001 0.00000 0.03769 0.03767 -2.00985 D61 -0.01648 0.00000 0.00000 0.03766 0.03765 0.02117 D62 -0.01312 0.00004 0.00000 0.01761 0.01761 0.00450 D63 1.76261 0.00005 0.00000 0.01153 0.01151 1.77412 D64 -1.86934 0.00003 0.00000 0.00710 0.00708 -1.86225 D65 -1.78278 -0.00001 0.00000 0.01416 0.01418 -1.76860 D66 -0.00705 0.00000 0.00000 0.00807 0.00808 0.00103 D67 2.64418 -0.00002 0.00000 0.00364 0.00365 2.64784 D68 1.85287 0.00003 0.00000 0.01610 0.01612 1.86899 D69 -2.65459 0.00004 0.00000 0.01002 0.01002 -2.64457 D70 -0.00335 0.00002 0.00000 0.00559 0.00559 0.00224 D71 -1.20399 0.00005 0.00000 0.00774 0.00770 -1.19628 D72 1.94894 0.00005 0.00000 0.00537 0.00533 1.95427 D73 0.44310 0.00004 0.00000 0.00779 0.00780 0.45090 D74 -2.68716 0.00004 0.00000 0.00542 0.00543 -2.68173 D75 3.12486 0.00000 0.00000 0.00436 0.00438 3.12924 D76 -0.00540 0.00000 0.00000 0.00199 0.00200 -0.00340 D77 1.21023 -0.00008 0.00000 -0.01592 -0.01589 1.19435 D78 -1.94284 -0.00007 0.00000 -0.01238 -0.01234 -1.95518 D79 -3.11904 -0.00003 0.00000 -0.01500 -0.01501 -3.13405 D80 0.01108 -0.00003 0.00000 -0.01146 -0.01146 -0.00039 D81 -0.43497 -0.00005 0.00000 -0.01886 -0.01887 -0.45383 D82 2.69515 -0.00004 0.00000 -0.01533 -0.01532 2.67983 D83 0.01235 -0.00002 0.00000 -0.00919 -0.00920 0.00315 D84 -3.12028 -0.00001 0.00000 -0.01104 -0.01106 -3.13134 D85 -0.01445 0.00003 0.00000 0.01268 0.01269 -0.00175 D86 3.11807 0.00003 0.00000 0.01547 0.01549 3.13356 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.071967 0.001800 NO RMS Displacement 0.015119 0.001200 NO Predicted change in Energy=-1.669884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363048 0.969744 -0.154077 2 6 0 0.992998 0.741140 -0.372629 3 6 0 0.069565 3.285890 -0.578913 4 6 0 -0.838571 2.279671 -0.257618 5 1 0 -1.009738 0.173890 0.245749 6 1 0 -1.861193 2.526734 0.065769 7 6 0 1.739627 1.566960 -1.363627 8 1 0 2.831697 1.585016 -1.104249 9 1 0 1.658457 1.054163 -2.362769 10 6 0 1.212665 2.990345 -1.488838 11 1 0 2.044494 3.723242 -1.313664 12 1 0 0.855810 3.158890 -2.543592 13 1 0 -0.228722 4.344134 -0.498786 14 1 0 1.432218 -0.239778 -0.127244 15 6 0 1.235604 3.159565 1.236728 16 1 0 1.811407 4.023853 0.895866 17 6 0 1.711792 1.839547 1.348634 18 1 0 2.722329 1.497259 1.111184 19 6 0 0.156694 3.321474 2.250532 20 6 0 0.926576 1.182323 2.428957 21 8 0 0.924805 0.071833 2.936091 22 8 0 -0.572735 4.239991 2.589438 23 8 0 -0.002296 2.107497 2.947749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392438 0.000000 3 C 2.394196 2.714965 0.000000 4 C 1.397410 2.394776 1.392989 0.000000 5 H 1.100660 2.171432 3.395513 2.171863 0.000000 6 H 2.171863 3.395135 2.172500 1.100624 2.508633 7 C 2.498183 1.490473 2.521825 2.894532 3.477031 8 H 3.389363 2.151328 3.286080 3.830170 4.309339 9 H 2.995318 2.121669 3.269148 3.488364 3.833864 10 C 2.889167 2.520535 1.490633 2.495702 3.985007 11 H 3.837011 3.299109 2.152088 3.392815 4.935383 12 H 3.462334 3.252294 2.119970 2.978192 4.491204 13 H 3.394610 3.806583 1.102395 2.166121 4.307580 14 H 2.164865 1.102419 3.806726 3.394275 2.504675 15 C 3.047186 2.915075 2.161518 2.703606 3.864952 16 H 3.893356 3.613181 2.398662 3.375660 4.817025 17 C 2.705486 2.164696 2.916206 3.045998 3.376018 18 H 3.376197 2.400833 3.618396 3.894329 4.053222 19 C 3.403368 3.773394 2.831010 2.892529 3.909860 20 C 2.894889 2.836888 3.769184 3.396705 3.087499 21 O 3.466114 3.376425 4.839097 4.264250 3.315240 22 O 4.273799 4.844308 3.370654 3.466879 4.713495 23 O 3.323544 3.725916 3.719022 3.317134 3.471971 6 7 8 9 10 6 H 0.000000 7 C 3.991270 0.000000 8 H 4.927371 1.122596 0.000000 9 H 4.522632 1.125982 1.800603 0.000000 10 C 3.475678 1.522955 2.178100 2.170550 0.000000 11 H 4.311480 2.178300 2.288133 2.893722 1.122392 12 H 3.819750 2.169721 2.907390 2.259827 1.126170 13 H 2.507314 3.512128 4.164791 4.226084 2.211457 14 H 4.305507 2.210756 2.498591 2.592882 3.512240 15 C 3.370723 3.090676 3.241434 4.191408 2.730910 16 H 4.051965 3.338681 3.315024 4.411481 2.667104 17 C 3.858003 2.726066 2.708433 3.793967 3.102371 18 H 4.812627 2.663691 2.219867 3.660124 3.356859 19 C 3.078420 4.318118 4.628767 5.355235 3.899693 20 C 3.894066 3.897780 4.034253 4.848991 4.324338 21 O 4.693301 4.624599 4.717024 5.438855 5.308538 22 O 3.311236 5.302720 5.681758 6.296990 4.624025 23 O 3.455006 4.681286 4.972242 5.662969 4.683893 11 12 13 14 15 11 H 0.000000 12 H 1.801162 0.000000 13 H 2.493400 2.600431 0.000000 14 H 4.181865 4.209742 4.889684 0.000000 15 C 2.734325 3.799350 2.561145 3.668052 0.000000 16 H 2.242035 3.673037 2.491939 4.401033 1.093037 17 C 3.278235 4.197951 3.667629 2.565145 1.407737 18 H 3.360707 4.427448 4.405156 2.493067 2.233691 19 C 4.053233 4.847558 2.958568 4.468030 1.489315 20 C 4.659745 5.351455 4.461327 2.968536 2.329462 21 O 5.713748 6.289802 5.601925 3.120672 3.538152 22 O 4.727698 5.436682 3.109070 5.609682 2.503445 23 O 4.995961 5.656553 4.114901 4.125907 2.359414 16 17 18 19 20 16 H 0.000000 17 C 2.232961 0.000000 18 H 2.694406 1.093036 0.000000 19 C 2.250895 2.329776 3.347889 0.000000 20 C 3.347773 1.488491 2.249542 2.280465 0.000000 21 O 4.535091 2.502835 2.931419 3.408835 1.220810 22 O 2.932411 3.538473 4.534894 1.220900 3.409256 23 O 3.342478 2.359462 3.341997 1.408946 1.409927 21 22 23 21 O 0.000000 22 O 4.442560 0.000000 23 O 2.236869 2.236363 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 -0.849655 -0.702159 1.434343 2 6 0 -1.308215 -1.357802 0.294721 3 6 0 -1.301734 1.357150 0.299863 4 6 0 -0.843684 0.695236 1.436735 5 1 0 -0.356609 -1.261252 2.244142 6 1 0 -0.340452 1.247329 2.245020 7 6 0 -2.400143 -0.758250 -0.523655 8 1 0 -2.337262 -1.130626 -1.580823 9 1 0 -3.378491 -1.133821 -0.111809 10 6 0 -2.404346 0.764633 -0.509555 11 1 0 -2.365336 1.157243 -1.560317 12 1 0 -3.376314 1.125618 -0.069979 13 1 0 -1.150886 2.444255 0.196316 14 1 0 -1.162169 -2.445411 0.189333 15 6 0 0.277031 0.702925 -1.023635 16 1 0 -0.144226 1.345560 -1.800998 17 6 0 0.278990 -0.704811 -1.024480 18 1 0 -0.139277 -1.348841 -1.802302 19 6 0 1.468104 1.140302 -0.243823 20 6 0 1.468719 -1.140163 -0.243058 21 8 0 1.947812 -2.220688 0.062413 22 8 0 1.947150 2.221870 0.058373 23 8 0 2.160115 0.001016 0.212550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574160 0.8577139 0.6503759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5582108289 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514907931155E-01 A.U. after 14 cycles Convg = 0.5988D-08 -V/T = 0.9989 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 -0.000281003 -0.000125544 -0.000055720 2 6 0.000224019 -0.000231653 -0.000179503 3 6 -0.000184180 -0.000179519 -0.000240620 4 6 0.000107797 0.000158369 0.000051357 5 1 -0.000011727 0.000027693 0.000084097 6 1 -0.000032331 -0.000005252 -0.000114767 7 6 -0.000035454 0.000164661 0.000180901 8 1 0.000002949 -0.000045662 -0.000096407 9 1 -0.000117569 0.000012387 0.000002575 10 6 0.000037898 0.000090253 -0.000042421 11 1 -0.000010130 -0.000016897 0.000056221 12 1 0.000021843 0.000046519 -0.000008129 13 1 0.000015455 -0.000046304 0.000099980 14 1 0.000035386 0.000036069 0.000089891 15 6 0.000290098 0.000785205 0.000094533 16 1 -0.000136726 0.000079299 -0.000088888 17 6 0.000669419 -0.000293947 -0.000119799 18 1 -0.000075894 -0.000120029 -0.000079059 19 6 -0.000220052 0.000163435 0.000037716 20 6 -0.000584130 -0.000145676 0.000452092 21 8 -0.000144247 0.000888601 -0.000031855 22 8 0.000475877 -0.000777035 -0.000009337 23 8 -0.000047298 -0.000464974 -0.000082858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888601 RMS 0.000251802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000871490 RMS 0.000153746 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 33 34 36 37 38 41 42 43 44 45 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08315 0.00120 0.00395 0.00750 0.00840 Eigenvalues --- 0.01047 0.01122 0.01326 0.01858 0.02092 Eigenvalues --- 0.02169 0.02554 0.02978 0.03050 0.03240 Eigenvalues --- 0.03442 0.03589 0.03752 0.03790 0.03840 Eigenvalues --- 0.04018 0.04406 0.04474 0.04711 0.05102 Eigenvalues --- 0.06151 0.06351 0.06767 0.07480 0.07733 Eigenvalues --- 0.08511 0.09745 0.10159 0.10329 0.11309 Eigenvalues --- 0.11945 0.13324 0.15391 0.16563 0.22411 Eigenvalues --- 0.28550 0.28977 0.30481 0.33304 0.34249 Eigenvalues --- 0.36007 0.37861 0.39516 0.39819 0.39870 Eigenvalues --- 0.40056 0.40186 0.40643 0.40760 0.40943 Eigenvalues --- 0.44805 0.45722 0.46589 0.49442 0.53049 Eigenvalues --- 0.70349 0.96321 0.97160 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.60519 0.56856 -0.16018 -0.12701 -0.12695 D35 D69 D1 D67 D13 1 0.12584 -0.11771 0.11328 0.11237 -0.10654 RFO step: Lambda0=1.086106581D-07 Lambda=-2.82297765D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00639731 RMS(Int)= 0.00002998 Iteration 2 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00022 0.00000 0.00123 0.00123 2.63255 R2 2.64072 0.00003 0.00000 -0.00028 -0.00028 2.64044 R3 2.07995 0.00002 0.00000 -0.00005 -0.00005 2.07989 R4 2.81659 0.00006 0.00000 0.00016 0.00016 2.81675 R5 2.08327 0.00000 0.00000 -0.00012 -0.00012 2.08315 R6 4.09068 0.00009 0.00000 -0.00412 -0.00412 4.08656 R7 2.63237 -0.00009 0.00000 0.00008 0.00008 2.63245 R8 2.81689 -0.00002 0.00000 -0.00015 -0.00015 2.81674 R9 2.08322 -0.00004 0.00000 -0.00007 -0.00007 2.08315 R10 4.08468 0.00014 0.00000 0.00198 0.00198 4.08665 R11 2.07988 0.00000 0.00000 0.00003 0.00003 2.07990 R12 2.12140 -0.00002 0.00000 -0.00031 -0.00031 2.12109 R13 2.12780 0.00000 0.00000 0.00025 0.00025 2.12804 R14 2.87797 0.00011 0.00000 0.00003 0.00003 2.87799 R15 2.12101 -0.00001 0.00000 0.00006 0.00006 2.12107 R16 2.12815 0.00001 0.00000 -0.00009 -0.00009 2.12806 R17 2.06554 0.00002 0.00000 -0.00022 -0.00022 2.06533 R18 2.66024 0.00034 0.00000 0.00157 0.00156 2.66180 R19 2.81440 0.00003 0.00000 -0.00013 -0.00012 2.81427 R20 2.06554 -0.00002 0.00000 -0.00020 -0.00020 2.06534 R21 2.81284 0.00046 0.00000 0.00152 0.00151 2.81435 R22 2.30717 -0.00087 0.00000 -0.00068 -0.00068 2.30649 R23 2.66252 -0.00016 0.00000 -0.00007 -0.00006 2.66246 R24 2.30700 -0.00082 0.00000 -0.00051 -0.00051 2.30649 R25 2.66438 -0.00067 0.00000 -0.00193 -0.00193 2.66245 A1 2.06424 -0.00006 0.00000 -0.00094 -0.00095 2.06329 A2 2.10656 0.00006 0.00000 0.00060 0.00061 2.10717 A3 2.09993 -0.00001 0.00000 0.00017 0.00018 2.10010 A4 2.09582 -0.00010 0.00000 -0.00272 -0.00273 2.09309 A5 2.09341 -0.00002 0.00000 0.00054 0.00054 2.09395 A6 1.68632 0.00010 0.00000 0.00205 0.00206 1.68838 A7 2.02797 0.00012 0.00000 0.00109 0.00110 2.02907 A8 1.65209 -0.00010 0.00000 0.00304 0.00304 1.65513 A9 1.71349 -0.00003 0.00000 -0.00233 -0.00233 1.71115 A10 2.09153 0.00002 0.00000 0.00146 0.00145 2.09298 A11 2.09468 -0.00007 0.00000 -0.00062 -0.00062 2.09406 A12 1.68678 0.00011 0.00000 0.00195 0.00195 1.68874 A13 2.02884 0.00006 0.00000 0.00010 0.00010 2.02894 A14 1.65839 -0.00008 0.00000 -0.00328 -0.00329 1.65510 A15 1.71228 -0.00005 0.00000 -0.00117 -0.00116 1.71112 A16 2.06277 0.00010 0.00000 0.00055 0.00054 2.06331 A17 2.09997 -0.00005 0.00000 0.00012 0.00012 2.10009 A18 2.10755 -0.00005 0.00000 -0.00039 -0.00038 2.10717 A19 1.92048 -0.00002 0.00000 0.00079 0.00080 1.92129 A20 1.87711 -0.00004 0.00000 -0.00169 -0.00167 1.87544 A21 1.98141 0.00009 0.00000 0.00070 0.00066 1.98207 A22 1.85717 0.00002 0.00000 0.00057 0.00056 1.85773 A23 1.91832 0.00000 0.00000 0.00051 0.00053 1.91884 A24 1.90472 -0.00006 0.00000 -0.00096 -0.00095 1.90377 A25 1.98282 -0.00005 0.00000 -0.00079 -0.00083 1.98198 A26 1.92154 0.00003 0.00000 -0.00014 -0.00012 1.92142 A27 1.87449 -0.00001 0.00000 0.00088 0.00089 1.87538 A28 1.91880 0.00003 0.00000 0.00010 0.00011 1.91891 A29 1.90342 0.00002 0.00000 0.00033 0.00035 1.90377 A30 1.85802 -0.00001 0.00000 -0.00033 -0.00034 1.85768 A31 1.54681 -0.00005 0.00000 0.00015 0.00016 1.54697 A32 1.87974 -0.00004 0.00000 -0.00223 -0.00223 1.87751 A33 1.74634 0.00010 0.00000 -0.00099 -0.00099 1.74535 A34 2.19944 0.00015 0.00000 0.00245 0.00245 2.20188 A35 2.10359 0.00011 0.00000 -0.00033 -0.00033 2.10326 A36 1.86803 -0.00025 0.00000 -0.00064 -0.00064 1.86739 A37 1.87577 -0.00002 0.00000 0.00185 0.00184 1.87761 A38 1.54615 -0.00005 0.00000 0.00053 0.00053 1.54668 A39 1.74965 0.00011 0.00000 -0.00356 -0.00355 1.74609 A40 2.20075 0.00010 0.00000 0.00109 0.00108 2.20183 A41 1.86845 -0.00023 0.00000 -0.00102 -0.00102 1.86743 A42 2.10262 0.00013 0.00000 0.00040 0.00041 2.10303 A43 2.35119 0.00013 0.00000 0.00091 0.00092 2.35211 A44 1.90173 0.00033 0.00000 0.00110 0.00109 1.90283 A45 2.03023 -0.00045 0.00000 -0.00202 -0.00202 2.02821 A46 2.35167 0.00026 0.00000 0.00044 0.00044 2.35211 A47 1.90166 0.00026 0.00000 0.00112 0.00111 1.90277 A48 2.02983 -0.00052 0.00000 -0.00157 -0.00156 2.02827 A49 1.88489 -0.00010 0.00000 -0.00057 -0.00057 1.88432 D1 -0.58443 0.00003 0.00000 -0.00316 -0.00315 -0.58758 D2 2.95376 -0.00002 0.00000 -0.00027 -0.00027 2.95350 D3 1.14877 -0.00004 0.00000 0.00108 0.00108 1.14985 D4 2.72557 0.00007 0.00000 -0.00207 -0.00206 2.72351 D5 -0.01942 0.00001 0.00000 0.00082 0.00082 -0.01860 D6 -1.82441 0.00000 0.00000 0.00217 0.00217 -1.82224 D7 0.00402 0.00000 0.00000 -0.00374 -0.00374 0.00028 D8 -2.96709 -0.00001 0.00000 -0.00552 -0.00552 -2.97261 D9 2.97787 -0.00003 0.00000 -0.00478 -0.00478 2.97309 D10 0.00676 -0.00004 0.00000 -0.00656 -0.00656 0.00020 D11 2.70519 0.00004 0.00000 0.01611 0.01611 2.72130 D12 -1.56194 0.00003 0.00000 0.01626 0.01626 -1.54568 D13 0.54707 -0.00001 0.00000 0.01432 0.01432 0.56139 D14 -0.81867 0.00007 0.00000 0.01325 0.01325 -0.80543 D15 1.19738 0.00006 0.00000 0.01340 0.01341 1.21078 D16 -2.97679 0.00002 0.00000 0.01145 0.01146 -2.96534 D17 0.95255 0.00000 0.00000 0.01239 0.01239 0.96494 D18 2.96860 -0.00001 0.00000 0.01254 0.01255 2.98115 D19 -1.20557 -0.00005 0.00000 0.01059 0.01060 -1.19497 D20 -1.00805 0.00007 0.00000 0.00311 0.00311 -1.00494 D21 3.04824 -0.00002 0.00000 0.00135 0.00135 3.04960 D22 0.94107 -0.00015 0.00000 0.00112 0.00112 0.94218 D23 1.10460 -0.00003 0.00000 0.00124 0.00123 1.10583 D24 -1.12229 -0.00012 0.00000 -0.00052 -0.00052 -1.12282 D25 3.05372 -0.00025 0.00000 -0.00075 -0.00076 3.05295 D26 -3.13077 0.00007 0.00000 0.00258 0.00258 -3.12819 D27 0.92552 -0.00002 0.00000 0.00083 0.00083 0.92635 D28 -1.18165 -0.00015 0.00000 0.00059 0.00059 -1.18107 D29 0.58700 0.00003 0.00000 0.00065 0.00065 0.58764 D30 -2.72585 0.00004 0.00000 0.00249 0.00249 -2.72336 D31 -2.95713 0.00005 0.00000 0.00334 0.00333 -2.95380 D32 0.01320 0.00007 0.00000 0.00518 0.00517 0.01838 D33 -1.15295 0.00005 0.00000 0.00301 0.00301 -1.14995 D34 1.81738 0.00006 0.00000 0.00485 0.00485 1.82223 D35 -0.57338 0.00000 0.00000 0.01068 0.01068 -0.56270 D36 -2.73397 -0.00001 0.00000 0.01123 0.01124 -2.72273 D37 1.53306 -0.00001 0.00000 0.01121 0.01121 1.54427 D38 2.95606 0.00001 0.00000 0.00827 0.00827 2.96433 D39 0.79547 -0.00001 0.00000 0.00882 0.00882 0.80430 D40 -1.22068 -0.00001 0.00000 0.00880 0.00880 -1.21188 D41 1.18277 0.00009 0.00000 0.01128 0.01127 1.19404 D42 -0.97782 0.00007 0.00000 0.01183 0.01183 -0.96599 D43 -2.99398 0.00007 0.00000 0.01181 0.01181 -2.98217 D44 -3.05542 0.00008 0.00000 0.00411 0.00411 -3.05131 D45 1.00117 -0.00006 0.00000 0.00191 0.00191 1.00308 D46 -0.94739 0.00019 0.00000 0.00373 0.00373 -0.94366 D47 1.11824 0.00006 0.00000 0.00290 0.00291 1.12115 D48 -1.10835 -0.00008 0.00000 0.00069 0.00071 -1.10764 D49 -3.05691 0.00017 0.00000 0.00251 0.00253 -3.05438 D50 -0.93154 0.00002 0.00000 0.00367 0.00367 -0.92787 D51 3.12505 -0.00011 0.00000 0.00147 0.00147 3.12652 D52 1.17649 0.00013 0.00000 0.00329 0.00329 1.17978 D53 0.01785 -0.00003 0.00000 -0.01696 -0.01696 0.00089 D54 2.17993 -0.00001 0.00000 -0.01764 -0.01764 2.16229 D55 -2.07224 0.00001 0.00000 -0.01779 -0.01779 -2.09002 D56 -2.14145 -0.00007 0.00000 -0.01890 -0.01889 -2.16035 D57 0.02063 -0.00005 0.00000 -0.01958 -0.01958 0.00105 D58 2.05165 -0.00003 0.00000 -0.01973 -0.01972 2.03192 D59 2.11126 -0.00006 0.00000 -0.01932 -0.01932 2.09193 D60 -2.00985 -0.00004 0.00000 -0.02000 -0.02000 -2.02985 D61 0.02117 -0.00002 0.00000 -0.02015 -0.02015 0.00102 D62 0.00450 0.00001 0.00000 -0.00341 -0.00341 0.00109 D63 1.77412 -0.00002 0.00000 -0.00070 -0.00070 1.77342 D64 -1.86225 -0.00001 0.00000 0.00027 0.00027 -1.86199 D65 -1.76860 0.00003 0.00000 -0.00297 -0.00297 -1.77156 D66 0.00103 0.00000 0.00000 -0.00027 -0.00026 0.00076 D67 2.64784 0.00001 0.00000 0.00070 0.00071 2.64855 D68 1.86899 0.00000 0.00000 -0.00573 -0.00572 1.86326 D69 -2.64457 -0.00003 0.00000 -0.00302 -0.00302 -2.64760 D70 0.00224 -0.00002 0.00000 -0.00205 -0.00205 0.00019 D71 -1.19628 -0.00008 0.00000 -0.00637 -0.00637 -1.20266 D72 1.95427 -0.00009 0.00000 -0.00528 -0.00528 1.94899 D73 0.45090 -0.00005 0.00000 -0.00686 -0.00686 0.44404 D74 -2.68173 -0.00007 0.00000 -0.00577 -0.00577 -2.68750 D75 3.12924 0.00000 0.00000 -0.00333 -0.00333 3.12590 D76 -0.00340 -0.00001 0.00000 -0.00224 -0.00224 -0.00564 D77 1.19435 0.00010 0.00000 0.00742 0.00742 1.20177 D78 -1.95518 0.00009 0.00000 0.00544 0.00544 -1.94973 D79 -3.13405 0.00005 0.00000 0.00768 0.00769 -3.12636 D80 -0.00039 0.00005 0.00000 0.00570 0.00571 0.00532 D81 -0.45383 0.00006 0.00000 0.00885 0.00885 -0.44498 D82 2.67983 0.00006 0.00000 0.00687 0.00687 2.68670 D83 0.00315 0.00004 0.00000 0.00582 0.00582 0.00897 D84 -3.13134 0.00003 0.00000 0.00667 0.00667 -3.12467 D85 -0.00175 -0.00005 0.00000 -0.00710 -0.00710 -0.00885 D86 3.13356 -0.00005 0.00000 -0.00866 -0.00866 3.12490 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.036706 0.001800 NO RMS Displacement 0.006398 0.001200 NO Predicted change in Energy=-1.416148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363011 0.969380 -0.151588 2 6 0 0.994017 0.741458 -0.368881 3 6 0 0.069711 3.285132 -0.580100 4 6 0 -0.838703 2.278680 -0.260138 5 1 0 -1.009270 0.174931 0.251641 6 1 0 -1.863309 2.525786 0.056920 7 6 0 1.735845 1.564120 -1.366219 8 1 0 2.830753 1.574338 -1.119378 9 1 0 1.639033 1.052757 -2.364849 10 6 0 1.216874 2.990984 -1.485224 11 1 0 2.051070 3.718574 -1.299303 12 1 0 0.868214 3.168970 -2.541115 13 1 0 -0.229579 4.343079 -0.500326 14 1 0 1.434810 -0.237773 -0.119884 15 6 0 1.235573 3.162768 1.237172 16 1 0 1.807658 4.029866 0.897554 17 6 0 1.714190 1.842597 1.347311 18 1 0 2.724713 1.501105 1.109154 19 6 0 0.154320 3.319591 2.249180 20 6 0 0.928552 1.183397 2.427227 21 8 0 0.931606 0.074962 2.938189 22 8 0 -0.576160 4.235473 2.591643 23 8 0 -0.006472 2.103208 2.941709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393087 0.000000 3 C 2.394490 2.714633 0.000000 4 C 1.397259 2.394523 1.393032 0.000000 5 H 1.100632 2.172362 3.395488 2.171812 0.000000 6 H 2.171812 3.395504 2.172318 1.100638 2.508748 7 C 2.496846 1.490559 2.521084 2.891766 3.476057 8 H 3.391567 2.151868 3.292566 3.833967 4.310894 9 H 2.985575 2.120575 3.260614 3.474461 3.824932 10 C 2.891627 2.521161 1.490556 2.496720 3.987803 11 H 3.834463 3.293367 2.151955 3.391747 4.932394 12 H 3.473320 3.259945 2.120538 2.984801 4.504298 13 H 3.394299 3.806066 1.102356 2.165748 4.306603 14 H 2.165729 1.102357 3.806068 3.394270 2.506368 15 C 3.048783 2.915562 2.162564 2.706690 3.864940 16 H 3.896034 3.616559 2.399697 3.377888 4.817967 17 C 2.706284 2.162515 2.915498 3.048167 3.376216 18 H 3.377314 2.399367 3.617370 3.895834 4.054219 19 C 3.399238 3.769099 2.830754 2.892450 3.902946 20 C 2.892097 2.831575 3.768144 3.397759 3.083072 21 O 3.467382 3.374140 4.840084 4.268450 3.315800 22 O 4.270611 4.841312 3.373462 3.468519 4.706505 23 O 3.313785 3.716900 3.715627 3.312887 3.458370 6 7 8 9 10 6 H 0.000000 7 C 3.987986 0.000000 8 H 4.931850 1.122434 0.000000 9 H 4.505683 1.126111 1.800955 0.000000 10 C 3.475938 1.522968 2.178378 2.169950 0.000000 11 H 4.310968 2.178420 2.288673 2.900300 1.122424 12 H 3.824224 2.169956 2.900990 2.259113 1.126121 13 H 2.506422 3.512160 4.173102 4.218338 2.211427 14 H 4.306519 2.211514 2.496276 2.597507 3.512338 15 C 3.376657 3.095738 3.258993 4.193982 2.727875 16 H 4.055233 3.348093 3.338316 4.419828 2.665695 17 C 3.863982 2.727868 2.720888 3.796001 3.096671 18 H 4.817376 2.666328 2.232255 3.667208 3.350241 19 C 3.083335 4.319029 4.642886 5.350904 3.896509 20 C 3.900622 3.897038 4.043465 4.846219 4.319464 21 O 4.703169 4.625183 4.724271 5.438634 5.305765 22 O 3.317318 5.305296 5.697401 6.293137 4.624346 23 O 3.456649 4.678090 4.982166 5.654263 4.677869 11 12 13 14 15 11 H 0.000000 12 H 1.800919 0.000000 13 H 2.495943 2.597787 0.000000 14 H 4.174145 4.217735 4.888674 0.000000 15 C 2.721702 3.796109 2.560997 3.666739 0.000000 16 H 2.232114 3.667170 2.490482 4.403060 1.092923 17 C 3.261494 4.194615 3.666662 2.560987 1.408565 18 H 3.342399 4.421858 4.403985 2.489595 2.234961 19 C 4.043338 4.845540 2.958833 4.461722 1.489249 20 C 4.644803 5.350753 4.460429 2.960371 2.329893 21 O 5.699601 6.292827 5.602550 3.114936 3.538418 22 O 4.723239 5.437725 3.113193 5.604133 2.503531 23 O 4.982877 5.653519 4.112712 4.114710 2.360251 16 17 18 19 20 16 H 0.000000 17 C 2.234986 0.000000 18 H 2.698222 1.092929 0.000000 19 C 2.250536 2.329823 3.348653 0.000000 20 C 3.348897 1.489292 2.250433 2.279136 0.000000 21 O 4.535739 2.503570 2.931635 3.406835 1.220541 22 O 2.931689 3.538350 4.535451 1.220541 3.406811 23 O 3.343897 2.360233 3.343674 1.408913 1.408905 21 22 23 21 O 0.000000 22 O 4.438841 0.000000 23 O 2.234678 2.234646 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 -0.846494 -0.699861 1.435552 2 6 0 -1.304213 -1.357459 0.295926 3 6 0 -1.302895 1.357173 0.298058 4 6 0 -0.845660 0.697398 1.436554 5 1 0 -0.349813 -1.256484 2.244793 6 1 0 -0.348151 1.252263 2.246500 7 6 0 -2.401934 -0.760418 -0.516672 8 1 0 -2.352292 -1.142051 -1.571068 9 1 0 -3.376803 -1.128775 -0.089974 10 6 0 -2.401624 0.762549 -0.514945 11 1 0 -2.352933 1.146620 -1.568489 12 1 0 -3.375914 1.130335 -0.086412 13 1 0 -1.152433 2.444201 0.193559 14 1 0 -1.154715 -2.444470 0.189871 15 6 0 0.277285 0.704425 -1.026192 16 1 0 -0.142381 1.349366 -1.802345 17 6 0 0.277302 -0.704140 -1.026366 18 1 0 -0.141774 -1.348856 -1.803032 19 6 0 1.467076 1.139594 -0.243322 20 6 0 1.466976 -1.139542 -0.243365 21 8 0 1.949289 -2.219440 0.058157 22 8 0 1.949676 2.219401 0.058068 23 8 0 2.155072 -0.000018 0.218179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578341 0.8580489 0.6509452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6190142998 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047077416E-01 A.U. after 14 cycles Convg = 0.2086D-08 -V/T = 0.9989 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 0.000060013 -0.000003533 -0.000009755 2 6 -0.000052934 0.000051171 0.000005077 3 6 0.000035817 -0.000003290 -0.000019905 4 6 0.000001824 0.000005447 -0.000012374 5 1 0.000005318 0.000000959 0.000004081 6 1 0.000004404 -0.000000183 0.000001203 7 6 -0.000009070 -0.000010778 0.000016056 8 1 -0.000001776 -0.000005897 0.000000777 9 1 0.000001434 -0.000000156 -0.000002540 10 6 -0.000020915 -0.000015937 0.000007438 11 1 -0.000004503 -0.000000425 0.000008842 12 1 0.000001552 0.000000105 -0.000001916 13 1 -0.000009596 0.000000309 0.000013371 14 1 -0.000002083 -0.000000742 -0.000001009 15 6 -0.000004158 -0.000117253 0.000045639 16 1 -0.000001760 -0.000015159 -0.000011099 17 6 -0.000021899 0.000079340 0.000041305 18 1 -0.000005325 0.000008350 -0.000024788 19 6 0.000023133 0.000001535 -0.000034878 20 6 0.000014016 0.000023933 -0.000058804 21 8 0.000028830 -0.000067096 0.000022705 22 8 -0.000032643 0.000080110 0.000006130 23 8 -0.000009679 -0.000010812 0.000004442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117253 RMS 0.000028920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081371 RMS 0.000016209 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 36 37 38 40 41 42 43 44 45 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08301 0.00103 0.00408 0.00761 0.00843 Eigenvalues --- 0.01044 0.01120 0.01245 0.01860 0.02110 Eigenvalues --- 0.02137 0.02553 0.02978 0.03061 0.03232 Eigenvalues --- 0.03443 0.03592 0.03732 0.03786 0.03836 Eigenvalues --- 0.04012 0.04416 0.04477 0.04727 0.05086 Eigenvalues --- 0.06138 0.06350 0.06759 0.07483 0.07745 Eigenvalues --- 0.08491 0.09746 0.10126 0.10319 0.11324 Eigenvalues --- 0.11941 0.13315 0.15412 0.16541 0.22447 Eigenvalues --- 0.28598 0.28971 0.30573 0.33323 0.34266 Eigenvalues --- 0.36081 0.37891 0.39522 0.39835 0.39871 Eigenvalues --- 0.40057 0.40198 0.40646 0.40761 0.40941 Eigenvalues --- 0.44812 0.45740 0.46721 0.49451 0.53143 Eigenvalues --- 0.70417 0.96367 0.97274 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D29 1 0.60262 0.57227 -0.16034 -0.12803 -0.12435 D35 D69 D1 D67 D13 1 0.12406 -0.11986 0.11353 0.10967 -0.10604 RFO step: Lambda0=4.888159530D-09 Lambda=-3.04684735D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109407 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00006 0.00000 -0.00007 -0.00007 2.63248 R2 2.64044 0.00000 0.00000 0.00000 0.00000 2.64044 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81675 -0.00003 0.00000 -0.00007 -0.00007 2.81668 R5 2.08315 0.00000 0.00000 0.00001 0.00001 2.08317 R6 4.08656 -0.00001 0.00000 -0.00039 -0.00039 4.08617 R7 2.63245 -0.00002 0.00000 -0.00001 -0.00001 2.63244 R8 2.81674 -0.00003 0.00000 -0.00012 -0.00012 2.81662 R9 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R10 4.08665 -0.00001 0.00000 -0.00031 -0.00031 4.08635 R11 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07990 R12 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12806 R14 2.87799 -0.00002 0.00000 -0.00005 -0.00005 2.87794 R15 2.12107 0.00000 0.00000 0.00002 0.00002 2.12110 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.06533 -0.00001 0.00000 0.00002 0.00002 2.06534 R18 2.66180 -0.00008 0.00000 -0.00023 -0.00023 2.66158 R19 2.81427 -0.00002 0.00000 -0.00002 -0.00002 2.81425 R20 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R21 2.81435 -0.00003 0.00000 -0.00019 -0.00019 2.81416 R22 2.30649 0.00008 0.00000 0.00010 0.00010 2.30659 R23 2.66246 0.00004 0.00000 0.00014 0.00014 2.66260 R24 2.30649 0.00007 0.00000 0.00009 0.00009 2.30658 R25 2.66245 0.00004 0.00000 0.00018 0.00018 2.66262 A1 2.06329 0.00000 0.00000 -0.00004 -0.00004 2.06325 A2 2.10717 -0.00001 0.00000 0.00001 0.00001 2.10718 A3 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A4 2.09309 0.00001 0.00000 -0.00018 -0.00018 2.09292 A5 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 A6 1.68838 0.00000 0.00000 0.00025 0.00025 1.68862 A7 2.02907 -0.00001 0.00000 0.00002 0.00002 2.02909 A8 1.65513 0.00001 0.00000 0.00021 0.00021 1.65534 A9 1.71115 0.00000 0.00000 -0.00003 -0.00003 1.71113 A10 2.09298 0.00000 0.00000 0.00011 0.00011 2.09310 A11 2.09406 0.00000 0.00000 -0.00025 -0.00025 2.09381 A12 1.68874 -0.00001 0.00000 -0.00029 -0.00029 1.68845 A13 2.02894 0.00000 0.00000 0.00020 0.00020 2.02915 A14 1.65510 0.00001 0.00000 0.00001 0.00001 1.65512 A15 1.71112 0.00000 0.00000 0.00014 0.00014 1.71125 A16 2.06331 -0.00001 0.00000 -0.00001 -0.00001 2.06330 A17 2.10009 0.00001 0.00000 -0.00002 -0.00002 2.10008 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.92129 0.00000 0.00000 0.00006 0.00006 1.92134 A20 1.87544 0.00000 0.00000 -0.00002 -0.00002 1.87541 A21 1.98207 0.00000 0.00000 -0.00009 -0.00009 1.98199 A22 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A23 1.91884 0.00000 0.00000 0.00005 0.00005 1.91889 A24 1.90377 0.00000 0.00000 0.00003 0.00003 1.90380 A25 1.98198 0.00000 0.00000 0.00007 0.00007 1.98205 A26 1.92142 -0.00001 0.00000 -0.00020 -0.00020 1.92122 A27 1.87538 0.00000 0.00000 0.00012 0.00012 1.87549 A28 1.91891 0.00000 0.00000 -0.00005 -0.00005 1.91886 A29 1.90377 0.00000 0.00000 0.00003 0.00003 1.90380 A30 1.85768 0.00000 0.00000 0.00004 0.00004 1.85772 A31 1.54697 0.00000 0.00000 -0.00042 -0.00042 1.54655 A32 1.87751 0.00001 0.00000 0.00006 0.00006 1.87757 A33 1.74535 -0.00001 0.00000 0.00066 0.00066 1.74600 A34 2.20188 -0.00002 0.00000 -0.00026 -0.00026 2.20163 A35 2.10326 -0.00001 0.00000 0.00001 0.00001 2.10327 A36 1.86739 0.00003 0.00000 0.00014 0.00014 1.86753 A37 1.87761 0.00000 0.00000 0.00001 0.00001 1.87762 A38 1.54668 0.00000 0.00000 0.00003 0.00003 1.54670 A39 1.74609 -0.00002 0.00000 -0.00049 -0.00049 1.74561 A40 2.20183 -0.00001 0.00000 -0.00020 -0.00020 2.20163 A41 1.86743 0.00002 0.00000 0.00008 0.00008 1.86751 A42 2.10303 0.00000 0.00000 0.00034 0.00034 2.10337 A43 2.35211 -0.00002 0.00000 -0.00015 -0.00015 2.35196 A44 1.90283 -0.00003 0.00000 -0.00018 -0.00018 1.90265 A45 2.02821 0.00005 0.00000 0.00033 0.00033 2.02854 A46 2.35211 -0.00002 0.00000 -0.00014 -0.00014 2.35197 A47 1.90277 -0.00001 0.00000 -0.00008 -0.00008 1.90269 A48 2.02827 0.00004 0.00000 0.00021 0.00021 2.02848 A49 1.88432 -0.00001 0.00000 0.00003 0.00003 1.88435 D1 -0.58758 0.00000 0.00000 -0.00025 -0.00025 -0.58783 D2 2.95350 0.00000 0.00000 0.00022 0.00022 2.95372 D3 1.14985 0.00001 0.00000 0.00011 0.00011 1.14995 D4 2.72351 0.00000 0.00000 -0.00021 -0.00021 2.72331 D5 -0.01860 0.00000 0.00000 0.00026 0.00026 -0.01834 D6 -1.82224 0.00001 0.00000 0.00014 0.00014 -1.82210 D7 0.00028 0.00000 0.00000 -0.00049 -0.00049 -0.00021 D8 -2.97261 0.00000 0.00000 -0.00020 -0.00020 -2.97281 D9 2.97309 0.00000 0.00000 -0.00053 -0.00053 2.97255 D10 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D11 2.72130 0.00000 0.00000 0.00153 0.00153 2.72283 D12 -1.54568 0.00000 0.00000 0.00152 0.00152 -1.54416 D13 0.56139 0.00000 0.00000 0.00149 0.00149 0.56288 D14 -0.80543 0.00000 0.00000 0.00107 0.00107 -0.80435 D15 1.21078 0.00000 0.00000 0.00106 0.00106 1.21184 D16 -2.96534 0.00000 0.00000 0.00103 0.00103 -2.96431 D17 0.96494 0.00000 0.00000 0.00115 0.00115 0.96609 D18 2.98115 0.00000 0.00000 0.00114 0.00114 2.98229 D19 -1.19497 0.00000 0.00000 0.00111 0.00111 -1.19386 D20 -1.00494 0.00000 0.00000 0.00139 0.00139 -1.00355 D21 3.04960 0.00001 0.00000 0.00159 0.00159 3.05119 D22 0.94218 0.00001 0.00000 0.00128 0.00128 0.94346 D23 1.10583 0.00001 0.00000 0.00129 0.00129 1.10713 D24 -1.12282 0.00002 0.00000 0.00150 0.00150 -1.12132 D25 3.05295 0.00002 0.00000 0.00118 0.00118 3.05414 D26 -3.12819 0.00000 0.00000 0.00135 0.00135 -3.12684 D27 0.92635 0.00001 0.00000 0.00156 0.00156 0.92790 D28 -1.18107 0.00001 0.00000 0.00124 0.00124 -1.17982 D29 0.58764 0.00000 0.00000 0.00000 0.00000 0.58765 D30 -2.72336 0.00000 0.00000 -0.00029 -0.00029 -2.72365 D31 -2.95380 0.00001 0.00000 0.00023 0.00023 -2.95357 D32 0.01838 0.00000 0.00000 -0.00007 -0.00007 0.01831 D33 -1.14995 0.00000 0.00000 0.00014 0.00014 -1.14981 D34 1.82223 0.00000 0.00000 -0.00016 -0.00016 1.82208 D35 -0.56270 0.00000 0.00000 0.00123 0.00123 -0.56147 D36 -2.72273 0.00000 0.00000 0.00140 0.00140 -2.72133 D37 1.54427 0.00000 0.00000 0.00140 0.00140 1.54567 D38 2.96433 0.00000 0.00000 0.00112 0.00112 2.96545 D39 0.80430 0.00000 0.00000 0.00129 0.00129 0.80559 D40 -1.21188 0.00000 0.00000 0.00129 0.00128 -1.21060 D41 1.19404 -0.00001 0.00000 0.00092 0.00092 1.19496 D42 -0.96599 0.00000 0.00000 0.00109 0.00109 -0.96490 D43 -2.98217 0.00000 0.00000 0.00109 0.00109 -2.98109 D44 -3.05131 -0.00001 0.00000 0.00102 0.00102 -3.05029 D45 1.00308 0.00001 0.00000 0.00145 0.00145 1.00453 D46 -0.94366 -0.00002 0.00000 0.00101 0.00101 -0.94265 D47 1.12115 -0.00001 0.00000 0.00096 0.00096 1.12211 D48 -1.10764 0.00001 0.00000 0.00138 0.00138 -1.10626 D49 -3.05438 -0.00002 0.00000 0.00094 0.00094 -3.05344 D50 -0.92787 -0.00001 0.00000 0.00072 0.00072 -0.92715 D51 3.12652 0.00001 0.00000 0.00115 0.00115 3.12767 D52 1.17978 -0.00002 0.00000 0.00070 0.00070 1.18049 D53 0.00089 0.00000 0.00000 -0.00184 -0.00184 -0.00095 D54 2.16229 -0.00001 0.00000 -0.00208 -0.00208 2.16020 D55 -2.09002 0.00000 0.00000 -0.00205 -0.00205 -2.09207 D56 -2.16035 0.00001 0.00000 -0.00189 -0.00189 -2.16224 D57 0.00105 0.00000 0.00000 -0.00214 -0.00214 -0.00109 D58 2.03192 0.00000 0.00000 -0.00210 -0.00210 2.02982 D59 2.09193 0.00000 0.00000 -0.00190 -0.00190 2.09004 D60 -2.02985 0.00000 0.00000 -0.00215 -0.00215 -2.03200 D61 0.00102 0.00000 0.00000 -0.00211 -0.00211 -0.00109 D62 0.00109 -0.00001 0.00000 -0.00167 -0.00167 -0.00058 D63 1.77342 -0.00001 0.00000 -0.00172 -0.00172 1.77169 D64 -1.86199 0.00000 0.00000 -0.00116 -0.00116 -1.86314 D65 -1.77156 0.00000 0.00000 -0.00103 -0.00103 -1.77260 D66 0.00076 0.00000 0.00000 -0.00109 -0.00109 -0.00032 D67 2.64855 0.00001 0.00000 -0.00052 -0.00052 2.64803 D68 1.86326 -0.00001 0.00000 -0.00084 -0.00084 1.86242 D69 -2.64760 -0.00001 0.00000 -0.00090 -0.00090 -2.64849 D70 0.00019 0.00000 0.00000 -0.00033 -0.00033 -0.00014 D71 -1.20266 0.00001 0.00000 0.00013 0.00013 -1.20253 D72 1.94899 0.00001 0.00000 0.00032 0.00032 1.94931 D73 0.44404 -0.00001 0.00000 0.00003 0.00003 0.44407 D74 -2.68750 -0.00001 0.00000 0.00022 0.00022 -2.68728 D75 3.12590 0.00000 0.00000 -0.00024 -0.00024 3.12566 D76 -0.00564 0.00000 0.00000 -0.00005 -0.00005 -0.00569 D77 1.20177 0.00000 0.00000 0.00122 0.00122 1.20299 D78 -1.94973 0.00000 0.00000 0.00077 0.00077 -1.94896 D79 -3.12636 0.00000 0.00000 0.00106 0.00106 -3.12530 D80 0.00532 0.00000 0.00000 0.00061 0.00061 0.00593 D81 -0.44498 0.00001 0.00000 0.00141 0.00141 -0.44357 D82 2.68670 0.00001 0.00000 0.00096 0.00096 2.68766 D83 0.00897 0.00000 0.00000 0.00043 0.00043 0.00940 D84 -3.12467 0.00000 0.00000 0.00059 0.00059 -3.12408 D85 -0.00885 0.00000 0.00000 -0.00064 -0.00064 -0.00949 D86 3.12490 0.00000 0.00000 -0.00100 -0.00100 3.12390 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005773 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-1.499038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363303 0.969906 -0.151271 2 6 0 0.993664 0.741624 -0.368321 3 6 0 0.070065 3.285373 -0.580596 4 6 0 -0.838709 2.279239 -0.260670 5 1 0 -1.009726 0.175834 0.252433 6 1 0 -1.863349 2.526703 0.055983 7 6 0 1.735394 1.563447 -1.366368 8 1 0 2.830547 1.572586 -1.120601 9 1 0 1.637123 1.052105 -2.364875 10 6 0 1.217665 2.990771 -1.484917 11 1 0 2.052282 3.717545 -1.297631 12 1 0 0.870184 3.169777 -2.541016 13 1 0 -0.229260 4.343348 -0.501175 14 1 0 1.434218 -0.237609 -0.118881 15 6 0 1.234638 3.162963 1.237306 16 1 0 1.806259 4.030505 0.898009 17 6 0 1.714326 1.843278 1.347074 18 1 0 2.724963 1.502756 1.107987 19 6 0 0.153271 3.318812 2.249324 20 6 0 0.929715 1.183224 2.427075 21 8 0 0.934661 0.074886 2.938350 22 8 0 -0.577704 4.234301 2.591968 23 8 0 -0.006487 2.102007 2.941505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 C 2.394476 2.714545 0.000000 4 C 1.397259 2.394461 1.393029 0.000000 5 H 1.100631 2.172332 3.395456 2.171828 0.000000 6 H 2.171798 3.395448 2.172304 1.100633 2.508755 7 C 2.496654 1.490522 2.521069 2.891528 3.475870 8 H 3.391681 2.151874 3.293251 3.834355 4.310897 9 H 2.984712 2.120534 3.259879 3.473224 3.824128 10 C 2.891707 2.521036 1.490494 2.496745 3.987922 11 H 3.833890 3.292475 2.151766 3.391437 4.931765 12 H 3.474451 3.260641 2.120566 2.985525 4.505676 13 H 3.394188 3.805996 1.102367 2.165598 4.306417 14 H 2.165693 1.102364 3.805982 3.394235 2.506326 15 C 3.048124 2.915302 2.162401 2.706227 3.863947 16 H 3.895542 3.616717 2.399138 3.377177 4.817160 17 C 2.706355 2.162307 2.915328 3.048424 3.376250 18 H 3.377433 2.399209 3.616285 3.895627 4.054701 19 C 3.398097 3.768319 2.831340 2.892197 3.901083 20 C 2.892277 2.830784 3.768834 3.398903 3.083072 21 O 3.468650 3.373736 4.841254 4.270567 3.317376 22 O 4.269379 4.840589 3.374200 3.468131 4.704384 23 O 3.312738 3.715628 3.716370 3.313295 3.456550 6 7 8 9 10 6 H 0.000000 7 C 3.987718 0.000000 8 H 4.932276 1.122428 0.000000 9 H 4.504253 1.126119 1.800938 0.000000 10 C 3.475971 1.522942 2.178385 2.169954 0.000000 11 H 4.310747 2.178366 2.288642 2.901023 1.122436 12 H 3.824939 2.169950 2.900279 2.259150 1.126114 13 H 2.506166 3.512303 4.174114 4.217706 2.211516 14 H 4.306501 2.211501 2.495993 2.597887 3.512177 15 C 3.376073 3.096502 3.261280 4.194451 2.727716 16 H 4.054189 3.349448 3.341454 4.421073 2.665676 17 C 3.864420 2.727914 2.721882 3.796113 3.095736 18 H 4.817446 2.665589 2.232180 3.667050 3.348028 19 C 3.083008 4.319450 4.644729 5.350758 3.896807 20 C 3.902335 3.896652 4.043608 4.845658 4.319007 21 O 4.706199 4.624672 4.723619 5.438070 5.305447 22 O 3.316623 5.305875 5.699479 6.293022 4.625008 23 O 3.457533 4.677816 4.982946 5.653443 4.677784 11 12 13 14 15 11 H 0.000000 12 H 1.800947 0.000000 13 H 2.496278 2.597498 0.000000 14 H 4.173092 4.218431 4.888607 0.000000 15 C 2.720663 3.795865 2.560980 3.666466 0.000000 16 H 2.231437 3.666604 2.489764 4.403326 1.092932 17 C 3.259072 4.193974 3.666592 2.560777 1.408445 18 H 3.338381 4.419773 4.402931 2.490000 2.234744 19 C 4.043034 4.845982 2.959941 4.460646 1.489236 20 C 4.642884 5.350875 4.461419 2.958916 2.329785 21 O 5.697507 6.293327 5.604000 3.113499 3.538328 22 O 4.723647 5.438485 3.114617 5.603081 2.503489 23 O 4.981844 5.653913 4.114035 4.112834 2.360151 16 17 18 19 20 16 H 0.000000 17 C 2.234742 0.000000 18 H 2.697707 1.092934 0.000000 19 C 2.250539 2.329839 3.348778 0.000000 20 C 3.348638 1.489190 2.250557 2.279298 0.000000 21 O 4.535372 2.503448 2.931591 3.407108 1.220590 22 O 2.931605 3.538383 4.535543 1.220594 3.407136 23 O 3.343804 2.360159 3.343907 1.408990 1.408998 21 22 23 21 O 0.000000 22 O 4.439366 0.000000 23 O 2.234948 2.234982 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 -0.845926 -0.697976 1.436279 2 6 0 -1.303163 -1.357184 0.297436 3 6 0 -1.303886 1.357360 0.296375 4 6 0 -0.846430 0.699283 1.435760 5 1 0 -0.348581 -1.253268 2.246025 6 1 0 -0.349506 1.255487 2.245140 7 6 0 -2.401754 -0.762000 -0.515280 8 1 0 -2.353082 -1.145669 -1.568975 9 1 0 -3.376133 -1.129744 -0.086919 10 6 0 -2.401699 0.760941 -0.516437 11 1 0 -2.351853 1.142972 -1.570681 12 1 0 -3.376513 1.129404 -0.089702 13 1 0 -1.154115 2.444399 0.190885 14 1 0 -1.152832 -2.444207 0.192609 15 6 0 0.277381 0.704164 -1.026087 16 1 0 -0.142069 1.348749 -1.802664 17 6 0 0.277309 -0.704282 -1.025968 18 1 0 -0.142458 -1.348957 -1.802302 19 6 0 1.467027 1.139616 -0.243177 20 6 0 1.466994 -1.139682 -0.243175 21 8 0 1.949626 -2.219703 0.057594 22 8 0 1.949528 2.219663 0.057722 23 8 0 2.154849 -0.000037 0.218714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577770 0.8580872 0.6509245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203458137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047569324E-01 A.U. after 11 cycles Convg = 0.6311D-08 -V/T = 0.9989 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 -0.000010273 0.000005851 -0.000004537 2 6 -0.000012077 -0.000012275 -0.000008580 3 6 -0.000027430 0.000000756 0.000011779 4 6 -0.000011965 -0.000029820 0.000018033 5 1 -0.000000200 0.000001574 -0.000000832 6 1 -0.000001688 0.000000392 -0.000004221 7 6 0.000011698 -0.000009262 -0.000000788 8 1 0.000000186 -0.000000596 0.000002786 9 1 0.000001250 0.000000417 -0.000001956 10 6 0.000018446 0.000021482 -0.000018998 11 1 0.000003138 0.000004121 -0.000008440 12 1 0.000000304 -0.000001373 -0.000002251 13 1 0.000011371 0.000004102 -0.000001059 14 1 0.000001132 0.000000127 0.000003269 15 6 0.000002350 0.000057046 -0.000002809 16 1 -0.000002083 0.000006948 0.000003294 17 6 0.000027942 -0.000022538 -0.000012212 18 1 0.000000612 -0.000003752 0.000006351 19 6 -0.000014165 0.000008557 0.000009292 20 6 -0.000015328 -0.000023980 0.000038937 21 8 -0.000021074 0.000054986 -0.000019513 22 8 0.000032232 -0.000070543 -0.000007861 23 8 0.000005622 0.000007781 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070543 RMS 0.000017854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074419 RMS 0.000011510 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 29 30 31 32 34 36 37 38 40 41 42 43 44 45 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08312 0.00050 0.00368 0.00787 0.00848 Eigenvalues --- 0.01041 0.01074 0.01226 0.01865 0.02120 Eigenvalues --- 0.02167 0.02558 0.02978 0.03070 0.03237 Eigenvalues --- 0.03441 0.03602 0.03731 0.03780 0.03834 Eigenvalues --- 0.04012 0.04431 0.04482 0.04743 0.05087 Eigenvalues --- 0.06112 0.06349 0.06755 0.07483 0.07746 Eigenvalues --- 0.08477 0.09746 0.10117 0.10320 0.11334 Eigenvalues --- 0.11940 0.13321 0.15440 0.16549 0.22534 Eigenvalues --- 0.28658 0.28974 0.30716 0.33346 0.34306 Eigenvalues --- 0.36137 0.37923 0.39529 0.39849 0.39875 Eigenvalues --- 0.40059 0.40208 0.40648 0.40761 0.40943 Eigenvalues --- 0.44826 0.45755 0.46851 0.49467 0.53232 Eigenvalues --- 0.70467 0.96427 0.97414 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R18 D69 1 -0.59879 -0.57318 0.16011 0.12963 0.12534 D35 D29 D1 D81 D67 1 -0.12204 0.12196 -0.11393 -0.10846 -0.10745 RFO step: Lambda0=1.647944350D-10 Lambda=-9.33614024D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030158 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00000 0.00000 0.00000 2.63248 R2 2.64044 -0.00001 0.00000 -0.00004 -0.00004 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81668 0.00002 0.00000 0.00001 0.00001 2.81669 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08617 0.00001 0.00000 0.00022 0.00022 4.08639 R7 2.63244 0.00002 0.00000 0.00006 0.00006 2.63250 R8 2.81662 0.00003 0.00000 0.00010 0.00010 2.81673 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08635 0.00001 0.00000 -0.00008 -0.00008 4.08626 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87794 0.00002 0.00000 0.00006 0.00006 2.87800 R15 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66158 0.00003 0.00000 0.00010 0.00010 2.66167 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R21 2.81416 0.00002 0.00000 0.00007 0.00007 2.81423 R22 2.30659 -0.00007 0.00000 -0.00006 -0.00006 2.30653 R23 2.66260 -0.00003 0.00000 -0.00007 -0.00007 2.66253 R24 2.30658 -0.00006 0.00000 -0.00005 -0.00005 2.30653 R25 2.66262 -0.00003 0.00000 -0.00007 -0.00007 2.66255 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09292 0.00000 0.00000 0.00010 0.00010 2.09301 A5 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A6 1.68862 0.00000 0.00000 0.00004 0.00004 1.68866 A7 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02908 A8 1.65534 0.00000 0.00000 -0.00016 -0.00016 1.65517 A9 1.71113 0.00000 0.00000 -0.00010 -0.00010 1.71103 A10 2.09310 0.00000 0.00000 -0.00005 -0.00005 2.09305 A11 2.09381 0.00000 0.00000 0.00012 0.00012 2.09393 A12 1.68845 0.00000 0.00000 0.00018 0.00018 1.68863 A13 2.02915 0.00000 0.00000 -0.00011 -0.00011 2.02903 A14 1.65512 0.00000 0.00000 0.00008 0.00008 1.65520 A15 1.71125 0.00000 0.00000 -0.00017 -0.00017 1.71108 A16 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06325 A17 2.10008 0.00000 0.00000 0.00006 0.00006 2.10014 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92134 0.00000 0.00000 -0.00003 -0.00003 1.92131 A20 1.87541 0.00000 0.00000 0.00004 0.00004 1.87545 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98198 A22 1.85771 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91889 0.00000 0.00000 0.00002 0.00002 1.91891 A24 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A25 1.98205 -0.00001 0.00000 -0.00007 -0.00007 1.98198 A26 1.92122 0.00001 0.00000 0.00008 0.00008 1.92130 A27 1.87549 0.00001 0.00000 -0.00003 -0.00003 1.87546 A28 1.91886 0.00001 0.00000 0.00006 0.00006 1.91891 A29 1.90380 0.00000 0.00000 -0.00004 -0.00004 1.90376 A30 1.85772 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.54655 0.00000 0.00000 0.00018 0.00018 1.54672 A32 1.87757 0.00000 0.00000 -0.00003 -0.00003 1.87753 A33 1.74600 0.00001 0.00000 -0.00018 -0.00018 1.74583 A34 2.20163 0.00001 0.00000 0.00008 0.00008 2.20171 A35 2.10327 0.00001 0.00000 0.00000 0.00000 2.10328 A36 1.86753 -0.00002 0.00000 -0.00008 -0.00008 1.86745 A37 1.87762 0.00000 0.00000 -0.00002 -0.00002 1.87760 A38 1.54670 0.00000 0.00000 0.00006 0.00006 1.54676 A39 1.74561 0.00001 0.00000 -0.00002 -0.00002 1.74558 A40 2.20163 0.00001 0.00000 0.00007 0.00007 2.20170 A41 1.86751 -0.00001 0.00000 -0.00002 -0.00002 1.86749 A42 2.10337 0.00001 0.00000 -0.00006 -0.00006 2.10331 A43 2.35196 0.00001 0.00000 0.00008 0.00008 2.35204 A44 1.90265 0.00002 0.00000 0.00010 0.00010 1.90274 A45 2.02854 -0.00004 0.00000 -0.00017 -0.00017 2.02836 A46 2.35197 0.00002 0.00000 0.00008 0.00008 2.35205 A47 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A48 2.02848 -0.00003 0.00000 -0.00011 -0.00011 2.02838 A49 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 D1 -0.58783 0.00000 0.00000 0.00001 0.00001 -0.58781 D2 2.95372 0.00000 0.00000 -0.00022 -0.00022 2.95350 D3 1.14995 0.00000 0.00000 -0.00013 -0.00013 1.14983 D4 2.72331 0.00000 0.00000 0.00005 0.00005 2.72336 D5 -0.01834 0.00000 0.00000 -0.00018 -0.00018 -0.01852 D6 -1.82210 0.00000 0.00000 -0.00009 -0.00009 -1.82219 D7 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D8 -2.97281 0.00000 0.00000 -0.00003 -0.00003 -2.97284 D9 2.97255 0.00000 0.00000 0.00010 0.00010 2.97265 D10 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00011 D11 2.72283 0.00000 0.00000 -0.00046 -0.00046 2.72237 D12 -1.54416 0.00000 0.00000 -0.00045 -0.00045 -1.54461 D13 0.56288 0.00000 0.00000 -0.00047 -0.00047 0.56241 D14 -0.80435 0.00000 0.00000 -0.00024 -0.00024 -0.80459 D15 1.21184 0.00000 0.00000 -0.00023 -0.00023 1.21162 D16 -2.96431 0.00000 0.00000 -0.00024 -0.00024 -2.96455 D17 0.96609 0.00000 0.00000 -0.00043 -0.00043 0.96566 D18 2.98229 0.00000 0.00000 -0.00042 -0.00042 2.98187 D19 -1.19386 0.00000 0.00000 -0.00044 -0.00044 -1.19429 D20 -1.00355 0.00000 0.00000 -0.00024 -0.00024 -1.00379 D21 3.05119 -0.00001 0.00000 -0.00033 -0.00033 3.05086 D22 0.94346 -0.00001 0.00000 -0.00028 -0.00028 0.94318 D23 1.10713 0.00000 0.00000 -0.00016 -0.00016 1.10696 D24 -1.12132 0.00000 0.00000 -0.00026 -0.00026 -1.12158 D25 3.05414 -0.00001 0.00000 -0.00020 -0.00020 3.05393 D26 -3.12684 0.00001 0.00000 -0.00022 -0.00022 -3.12706 D27 0.92790 0.00000 0.00000 -0.00032 -0.00032 0.92759 D28 -1.17982 -0.00001 0.00000 -0.00026 -0.00026 -1.18009 D29 0.58765 0.00000 0.00000 0.00014 0.00014 0.58778 D30 -2.72365 0.00000 0.00000 0.00031 0.00031 -2.72334 D31 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95358 D32 0.01831 0.00000 0.00000 0.00017 0.00017 0.01848 D33 -1.14981 0.00000 0.00000 -0.00006 -0.00006 -1.14987 D34 1.82208 0.00000 0.00000 0.00011 0.00011 1.82219 D35 -0.56147 0.00000 0.00000 -0.00057 -0.00057 -0.56204 D36 -2.72133 0.00000 0.00000 -0.00066 -0.00066 -2.72199 D37 1.54567 0.00000 0.00000 -0.00068 -0.00068 1.54498 D38 2.96545 0.00000 0.00000 -0.00048 -0.00048 2.96497 D39 0.80559 0.00000 0.00000 -0.00057 -0.00057 0.80501 D40 -1.21060 0.00000 0.00000 -0.00060 -0.00060 -1.21120 D41 1.19496 0.00001 0.00000 -0.00032 -0.00032 1.19465 D42 -0.96490 0.00000 0.00000 -0.00041 -0.00041 -0.96530 D43 -2.98109 0.00000 0.00000 -0.00043 -0.00043 -2.98151 D44 -3.05029 0.00000 0.00000 -0.00014 -0.00014 -3.05043 D45 1.00453 -0.00001 0.00000 -0.00029 -0.00029 1.00424 D46 -0.94265 0.00001 0.00000 -0.00012 -0.00012 -0.94277 D47 1.12211 0.00000 0.00000 -0.00014 -0.00014 1.12197 D48 -1.10626 -0.00001 0.00000 -0.00029 -0.00029 -1.10655 D49 -3.05344 0.00001 0.00000 -0.00012 -0.00012 -3.05356 D50 -0.92715 0.00001 0.00000 -0.00001 -0.00001 -0.92716 D51 3.12767 0.00000 0.00000 -0.00016 -0.00016 3.12751 D52 1.18049 0.00001 0.00000 0.00001 0.00001 1.18050 D53 -0.00095 0.00000 0.00000 0.00069 0.00069 -0.00025 D54 2.16020 0.00000 0.00000 0.00080 0.00080 2.16100 D55 -2.09207 0.00000 0.00000 0.00081 0.00081 -2.09127 D56 -2.16224 0.00000 0.00000 0.00072 0.00072 -2.16152 D57 -0.00109 0.00000 0.00000 0.00082 0.00082 -0.00026 D58 2.02982 0.00000 0.00000 0.00083 0.00083 2.03065 D59 2.09004 0.00000 0.00000 0.00072 0.00072 2.09075 D60 -2.03200 0.00000 0.00000 0.00082 0.00082 -2.03118 D61 -0.00109 0.00000 0.00000 0.00083 0.00083 -0.00026 D62 -0.00058 0.00000 0.00000 0.00032 0.00032 -0.00026 D63 1.77169 0.00000 0.00000 0.00041 0.00041 1.77210 D64 -1.86314 0.00000 0.00000 0.00036 0.00036 -1.86278 D65 -1.77260 0.00000 0.00000 0.00007 0.00007 -1.77252 D66 -0.00032 0.00000 0.00000 0.00016 0.00016 -0.00016 D67 2.64803 0.00000 0.00000 0.00011 0.00011 2.64814 D68 1.86242 0.00000 0.00000 0.00007 0.00007 1.86249 D69 -2.64849 0.00000 0.00000 0.00016 0.00016 -2.64833 D70 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00003 D71 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20252 D72 1.94931 -0.00001 0.00000 -0.00009 -0.00009 1.94921 D73 0.44407 0.00000 0.00000 0.00011 0.00011 0.44418 D74 -2.68728 0.00000 0.00000 0.00001 0.00001 -2.68727 D75 3.12566 0.00000 0.00000 0.00014 0.00014 3.12580 D76 -0.00569 0.00000 0.00000 0.00004 0.00004 -0.00565 D77 1.20299 0.00000 0.00000 -0.00041 -0.00041 1.20258 D78 -1.94896 0.00000 0.00000 -0.00019 -0.00019 -1.94916 D79 -3.12530 0.00000 0.00000 -0.00045 -0.00045 -3.12575 D80 0.00593 0.00000 0.00000 -0.00023 -0.00023 0.00570 D81 -0.44357 -0.00001 0.00000 -0.00045 -0.00045 -0.44402 D82 2.68766 0.00000 0.00000 -0.00023 -0.00023 2.68743 D83 0.00940 0.00000 0.00000 -0.00018 -0.00018 0.00922 D84 -3.12408 0.00000 0.00000 -0.00026 -0.00026 -3.12434 D85 -0.00949 0.00000 0.00000 0.00026 0.00026 -0.00923 D86 3.12390 0.00001 0.00000 0.00043 0.00043 3.12433 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-4.659817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1261 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5229 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1224 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4084 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2206 -DE/DX = -0.0001 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2156 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7323 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3285 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9152 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9739 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.751 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.2583 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.8438 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.0403 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.9257 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9665 -DE/DX = 0.0 ! ! A12 A(4,3,15) 96.7409 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.2615 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.8311 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.0475 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2182 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3256 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7312 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0849 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4534 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5594 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4387 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.9443 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.0795 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5633 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.0779 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.4579 -DE/DX = 0.0 ! ! A28 A(7,10,11) 109.9423 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.0795 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.4393 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.6105 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.5766 -DE/DX = 0.0 ! ! A33 A(3,15,19) 100.0387 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.144 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5087 -DE/DX = 0.0 ! ! A36 A(17,15,19) 107.0015 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.5799 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.6195 -DE/DX = 0.0 ! ! A39 A(2,17,20) 100.0158 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1441 -DE/DX = 0.0 ! ! A41 A(15,17,20) 107.0003 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5141 -DE/DX = 0.0 ! ! A43 A(15,19,22) 134.7574 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0137 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.2267 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.758 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0163 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2234 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9653 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.68 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.2355 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.8875 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 156.0339 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.0506 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -104.3986 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0121 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3292 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3148 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.0067 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -88.4739 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.2504 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.086 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.4335 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.8422 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.3531 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 170.8726 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -68.4031 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.4991 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.8204 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 54.0565 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 63.4336 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.2469 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 174.9892 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.1546 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.1649 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -67.599 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.6698 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -156.0539 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.2273 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.0489 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.879 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 104.3973 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.1696 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -155.9207 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 88.5603 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.9079 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.1568 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.3622 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 68.4664 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.2846 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -170.8036 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.7686 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.5551 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -54.0101 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.2921 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -63.3842 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -174.9494 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.1216 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.2021 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 67.6369 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0543 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 123.7706 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.8671 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -123.8871 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0622 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.3001 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.7502 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.4249 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0626 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0331 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5106 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -106.7501 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5623 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0185 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.7207 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 106.7088 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.7475 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0082 -DE/DX = 0.0 ! ! D71 D(3,15,19,22) -68.8998 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) 111.6872 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) 25.4432 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -153.9698 -DE/DX = 0.0 ! ! D75 D(17,15,19,22) 179.0871 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -0.3258 -DE/DX = 0.0 ! ! D77 D(2,17,20,21) 68.9263 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) -111.6673 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -179.0666 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 0.3398 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) -25.4147 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 153.9916 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 0.5386 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -178.9967 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -0.5438 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 178.9863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363303 0.969906 -0.151271 2 6 0 0.993664 0.741624 -0.368321 3 6 0 0.070065 3.285373 -0.580596 4 6 0 -0.838709 2.279239 -0.260670 5 1 0 -1.009726 0.175834 0.252433 6 1 0 -1.863349 2.526703 0.055983 7 6 0 1.735394 1.563447 -1.366368 8 1 0 2.830547 1.572586 -1.120601 9 1 0 1.637123 1.052105 -2.364875 10 6 0 1.217665 2.990771 -1.484917 11 1 0 2.052282 3.717545 -1.297631 12 1 0 0.870184 3.169777 -2.541016 13 1 0 -0.229260 4.343348 -0.501175 14 1 0 1.434218 -0.237609 -0.118881 15 6 0 1.234638 3.162963 1.237306 16 1 0 1.806259 4.030505 0.898009 17 6 0 1.714326 1.843278 1.347074 18 1 0 2.724963 1.502756 1.107987 19 6 0 0.153271 3.318812 2.249324 20 6 0 0.929715 1.183224 2.427075 21 8 0 0.934661 0.074886 2.938350 22 8 0 -0.577704 4.234301 2.591968 23 8 0 -0.006487 2.102007 2.941505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 C 2.394476 2.714545 0.000000 4 C 1.397259 2.394461 1.393029 0.000000 5 H 1.100631 2.172332 3.395456 2.171828 0.000000 6 H 2.171798 3.395448 2.172304 1.100633 2.508755 7 C 2.496654 1.490522 2.521069 2.891528 3.475870 8 H 3.391681 2.151874 3.293251 3.834355 4.310897 9 H 2.984712 2.120534 3.259879 3.473224 3.824128 10 C 2.891707 2.521036 1.490494 2.496745 3.987922 11 H 3.833890 3.292475 2.151766 3.391437 4.931765 12 H 3.474451 3.260641 2.120566 2.985525 4.505676 13 H 3.394188 3.805996 1.102367 2.165598 4.306417 14 H 2.165693 1.102364 3.805982 3.394235 2.506326 15 C 3.048124 2.915302 2.162401 2.706227 3.863947 16 H 3.895542 3.616717 2.399138 3.377177 4.817160 17 C 2.706355 2.162307 2.915328 3.048424 3.376250 18 H 3.377433 2.399209 3.616285 3.895627 4.054701 19 C 3.398097 3.768319 2.831340 2.892197 3.901083 20 C 2.892277 2.830784 3.768834 3.398903 3.083072 21 O 3.468650 3.373736 4.841254 4.270567 3.317376 22 O 4.269379 4.840589 3.374200 3.468131 4.704384 23 O 3.312738 3.715628 3.716370 3.313295 3.456550 6 7 8 9 10 6 H 0.000000 7 C 3.987718 0.000000 8 H 4.932276 1.122428 0.000000 9 H 4.504253 1.126119 1.800938 0.000000 10 C 3.475971 1.522942 2.178385 2.169954 0.000000 11 H 4.310747 2.178366 2.288642 2.901023 1.122436 12 H 3.824939 2.169950 2.900279 2.259150 1.126114 13 H 2.506166 3.512303 4.174114 4.217706 2.211516 14 H 4.306501 2.211501 2.495993 2.597887 3.512177 15 C 3.376073 3.096502 3.261280 4.194451 2.727716 16 H 4.054189 3.349448 3.341454 4.421073 2.665676 17 C 3.864420 2.727914 2.721882 3.796113 3.095736 18 H 4.817446 2.665589 2.232180 3.667050 3.348028 19 C 3.083008 4.319450 4.644729 5.350758 3.896807 20 C 3.902335 3.896652 4.043608 4.845658 4.319007 21 O 4.706199 4.624672 4.723619 5.438070 5.305447 22 O 3.316623 5.305875 5.699479 6.293022 4.625008 23 O 3.457533 4.677816 4.982946 5.653443 4.677784 11 12 13 14 15 11 H 0.000000 12 H 1.800947 0.000000 13 H 2.496278 2.597498 0.000000 14 H 4.173092 4.218431 4.888607 0.000000 15 C 2.720663 3.795865 2.560980 3.666466 0.000000 16 H 2.231437 3.666604 2.489764 4.403326 1.092932 17 C 3.259072 4.193974 3.666592 2.560777 1.408445 18 H 3.338381 4.419773 4.402931 2.490000 2.234744 19 C 4.043034 4.845982 2.959941 4.460646 1.489236 20 C 4.642884 5.350875 4.461419 2.958916 2.329785 21 O 5.697507 6.293327 5.604000 3.113499 3.538328 22 O 4.723647 5.438485 3.114617 5.603081 2.503489 23 O 4.981844 5.653913 4.114035 4.112834 2.360151 16 17 18 19 20 16 H 0.000000 17 C 2.234742 0.000000 18 H 2.697707 1.092934 0.000000 19 C 2.250539 2.329839 3.348778 0.000000 20 C 3.348638 1.489190 2.250557 2.279298 0.000000 21 O 4.535372 2.503448 2.931591 3.407108 1.220590 22 O 2.931605 3.538383 4.535543 1.220594 3.407136 23 O 3.343804 2.360159 3.343907 1.408990 1.408998 21 22 23 21 O 0.000000 22 O 4.439366 0.000000 23 O 2.234948 2.234982 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 -0.845926 -0.697976 1.436279 2 6 0 -1.303163 -1.357184 0.297436 3 6 0 -1.303886 1.357360 0.296375 4 6 0 -0.846430 0.699283 1.435760 5 1 0 -0.348581 -1.253268 2.246025 6 1 0 -0.349506 1.255487 2.245140 7 6 0 -2.401754 -0.762000 -0.515280 8 1 0 -2.353082 -1.145669 -1.568975 9 1 0 -3.376133 -1.129744 -0.086919 10 6 0 -2.401699 0.760941 -0.516437 11 1 0 -2.351853 1.142972 -1.570681 12 1 0 -3.376513 1.129404 -0.089702 13 1 0 -1.154115 2.444399 0.190885 14 1 0 -1.152832 -2.444207 0.192609 15 6 0 0.277381 0.704164 -1.026087 16 1 0 -0.142069 1.348749 -1.802664 17 6 0 0.277309 -0.704282 -1.025968 18 1 0 -0.142458 -1.348957 -1.802302 19 6 0 1.467027 1.139616 -0.243177 20 6 0 1.466994 -1.139682 -0.243175 21 8 0 1.949626 -2.219703 0.057594 22 8 0 1.949528 2.219663 0.057722 23 8 0 2.154849 -0.000037 0.218714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577770 0.8580872 0.6509245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45887 -1.44112 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18305 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83217 -0.81050 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60028 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06913 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847286 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847294 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909891 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909906 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206920 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826740 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678865 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678862 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258670 Mulliken atomic charges: 1 1 C -0.150371 2 C -0.083435 3 C -0.083387 4 C -0.150357 5 H 0.152714 6 H 0.152706 7 C -0.140041 8 H 0.090109 9 H 0.099378 10 C -0.140036 11 H 0.090094 12 H 0.099385 13 H 0.138719 14 H 0.138731 15 C -0.206920 16 H 0.173260 17 C -0.206894 18 H 0.173269 19 C 0.321135 20 C 0.321138 21 O -0.265267 22 O -0.265260 23 O -0.258670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.055296 3 C 0.055332 4 C 0.002349 7 C 0.049447 10 C 0.049443 15 C -0.033660 17 C -0.033625 19 C 0.321135 20 C 0.321138 21 O -0.265267 22 O -0.265260 23 O -0.258670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8573 Y= 0.0002 Z= -1.9273 Tot= 6.1662 N-N= 4.686203458137D+02 E-N=-8.394441186860D+02 KE=-4.711698757467D+01 1|1|UNPC-CHWS-LAP87|FTS|RAM1|ZDO|C10H10O3|NY210|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||dielsalder_endo_optimis ation||0,1|C,-0.3633033672,0.9699063517,-0.1512706033|C,0.99366401,0.7 416242117,-0.3683210392|C,0.0700654665,3.2853732735,-0.5805957112|C,-0 .8387093739,2.2792394253,-0.2606695138|H,-1.0097256595,0.175833741,0.2 524328727|H,-1.8633488999,2.5267033824,0.0559833594|C,1.7353940863,1.5 634473175,-1.3663680297|H,2.8305465819,1.5725860693,-1.1206007075|H,1. 6371229631,1.0521047371,-2.3648745944|C,1.2176648089,2.9907711943,-1.4 849167718|H,2.0522821225,3.7175447135,-1.2976312823|H,0.8701842786,3.1 697771221,-2.5410164291|H,-0.2292597688,4.3433478943,-0.5011753734|H,1 .4342183535,-0.2376094079,-0.1188812508|C,1.2346376224,3.1629633327,1. 237305609|H,1.8062587513,4.0305047948,0.8980094962|C,1.7143257891,1.84 32781926,1.3470735354|H,2.7249632964,1.5027562589,1.1079874339|C,0.153 2708717,3.3188122838,2.2493243452|C,0.9297151543,1.1832240048,2.427074 863|O,0.9346610345,0.0748856396,2.9383503467|O,-0.577704067,4.23430143 77,2.5919676632|O,-0.0064874647,2.1020070092,2.9415049117||Version=EM6 4W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=6.311e-009|RMSF=1.785e-005| Dipole=1.1070512,0.2238277,-2.1470041|PG=C01 [X(C10H10O3)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:23:04 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\diels-alder\endo\dielsalder_endo_optimisation.chk ---------------------------- dielsalder_endo_optimisation ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3633033672,0.9699063517,-0.1512706033 C,0,0.99366401,0.7416242117,-0.3683210392 C,0,0.0700654665,3.2853732735,-0.5805957112 C,0,-0.8387093739,2.2792394253,-0.2606695138 H,0,-1.0097256595,0.175833741,0.2524328727 H,0,-1.8633488999,2.5267033824,0.0559833594 C,0,1.7353940863,1.5634473175,-1.3663680297 H,0,2.8305465819,1.5725860693,-1.1206007075 H,0,1.6371229631,1.0521047371,-2.3648745944 C,0,1.2176648089,2.9907711943,-1.4849167718 H,0,2.0522821225,3.7175447135,-1.2976312823 H,0,0.8701842786,3.1697771221,-2.5410164291 H,0,-0.2292597688,4.3433478943,-0.5011753734 H,0,1.4342183535,-0.2376094079,-0.1188812508 C,0,1.2346376224,3.1629633327,1.237305609 H,0,1.8062587513,4.0305047948,0.8980094962 C,0,1.7143257891,1.8432781926,1.3470735354 H,0,2.7249632964,1.5027562589,1.1079874339 C,0,0.1532708717,3.3188122838,2.2493243452 C,0,0.9297151543,1.1832240048,2.427074863 O,0,0.9346610345,0.0748856396,2.9383503467 O,0,-0.577704067,4.2343014377,2.5919676632 O,0,-0.0064874647,2.1020070092,2.9415049117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4084 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2156 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7323 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3285 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9152 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9739 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.751 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.2583 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.8438 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0403 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.9257 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.9665 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 96.7409 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.2615 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.8311 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.0475 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2182 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3256 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7312 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.0849 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4534 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5594 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.4387 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.9443 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.0795 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5633 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.0779 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.4579 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 109.9423 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.0795 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.4393 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.6105 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.5766 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 100.0387 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.144 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.5087 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 107.0015 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.5799 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.6195 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 100.0158 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.1441 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.0003 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.5141 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 134.7574 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.0137 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.2267 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 134.758 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0163 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.2234 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9653 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.68 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.2355 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.8875 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 156.0339 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.0506 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -104.3986 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0121 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3292 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3148 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.0067 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.4739 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.2504 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -46.086 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.4335 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.8422 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.3531 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 170.8726 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.4031 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.4991 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.8204 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 54.0565 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.4336 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.2469 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 174.9892 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.1546 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.1649 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -67.599 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.6698 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -156.0539 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.2273 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.0489 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.879 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 104.3973 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.1696 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -155.9207 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 88.5603 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.9079 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 46.1568 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.3622 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.4664 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.2846 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -170.8036 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.7686 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.5551 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -54.0101 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.2921 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.3842 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -174.9494 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.1216 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2021 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 67.6369 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0543 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 123.7706 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.8671 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -123.8871 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0622 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.3001 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.7502 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.4249 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0626 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0331 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5106 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -106.7501 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5623 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0185 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 151.7207 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 106.7088 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -151.7475 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0082 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,22) -68.8998 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) 111.6872 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) 25.4432 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -153.9698 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,22) 179.0871 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -0.3258 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) 68.9263 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) -111.6673 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -179.0666 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 0.3398 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) -25.4147 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 153.9916 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 0.5386 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -178.9967 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -0.5438 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 178.9863 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363303 0.969906 -0.151271 2 6 0 0.993664 0.741624 -0.368321 3 6 0 0.070065 3.285373 -0.580596 4 6 0 -0.838709 2.279239 -0.260670 5 1 0 -1.009726 0.175834 0.252433 6 1 0 -1.863349 2.526703 0.055983 7 6 0 1.735394 1.563447 -1.366368 8 1 0 2.830547 1.572586 -1.120601 9 1 0 1.637123 1.052105 -2.364875 10 6 0 1.217665 2.990771 -1.484917 11 1 0 2.052282 3.717545 -1.297631 12 1 0 0.870184 3.169777 -2.541016 13 1 0 -0.229260 4.343348 -0.501175 14 1 0 1.434218 -0.237609 -0.118881 15 6 0 1.234638 3.162963 1.237306 16 1 0 1.806259 4.030505 0.898009 17 6 0 1.714326 1.843278 1.347074 18 1 0 2.724963 1.502756 1.107987 19 6 0 0.153271 3.318812 2.249324 20 6 0 0.929715 1.183224 2.427075 21 8 0 0.934661 0.074886 2.938350 22 8 0 -0.577704 4.234301 2.591968 23 8 0 -0.006487 2.102007 2.941505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 C 2.394476 2.714545 0.000000 4 C 1.397259 2.394461 1.393029 0.000000 5 H 1.100631 2.172332 3.395456 2.171828 0.000000 6 H 2.171798 3.395448 2.172304 1.100633 2.508755 7 C 2.496654 1.490522 2.521069 2.891528 3.475870 8 H 3.391681 2.151874 3.293251 3.834355 4.310897 9 H 2.984712 2.120534 3.259879 3.473224 3.824128 10 C 2.891707 2.521036 1.490494 2.496745 3.987922 11 H 3.833890 3.292475 2.151766 3.391437 4.931765 12 H 3.474451 3.260641 2.120566 2.985525 4.505676 13 H 3.394188 3.805996 1.102367 2.165598 4.306417 14 H 2.165693 1.102364 3.805982 3.394235 2.506326 15 C 3.048124 2.915302 2.162401 2.706227 3.863947 16 H 3.895542 3.616717 2.399138 3.377177 4.817160 17 C 2.706355 2.162307 2.915328 3.048424 3.376250 18 H 3.377433 2.399209 3.616285 3.895627 4.054701 19 C 3.398097 3.768319 2.831340 2.892197 3.901083 20 C 2.892277 2.830784 3.768834 3.398903 3.083072 21 O 3.468650 3.373736 4.841254 4.270567 3.317376 22 O 4.269379 4.840589 3.374200 3.468131 4.704384 23 O 3.312738 3.715628 3.716370 3.313295 3.456550 6 7 8 9 10 6 H 0.000000 7 C 3.987718 0.000000 8 H 4.932276 1.122428 0.000000 9 H 4.504253 1.126119 1.800938 0.000000 10 C 3.475971 1.522942 2.178385 2.169954 0.000000 11 H 4.310747 2.178366 2.288642 2.901023 1.122436 12 H 3.824939 2.169950 2.900279 2.259150 1.126114 13 H 2.506166 3.512303 4.174114 4.217706 2.211516 14 H 4.306501 2.211501 2.495993 2.597887 3.512177 15 C 3.376073 3.096502 3.261280 4.194451 2.727716 16 H 4.054189 3.349448 3.341454 4.421073 2.665676 17 C 3.864420 2.727914 2.721882 3.796113 3.095736 18 H 4.817446 2.665589 2.232180 3.667050 3.348028 19 C 3.083008 4.319450 4.644729 5.350758 3.896807 20 C 3.902335 3.896652 4.043608 4.845658 4.319007 21 O 4.706199 4.624672 4.723619 5.438070 5.305447 22 O 3.316623 5.305875 5.699479 6.293022 4.625008 23 O 3.457533 4.677816 4.982946 5.653443 4.677784 11 12 13 14 15 11 H 0.000000 12 H 1.800947 0.000000 13 H 2.496278 2.597498 0.000000 14 H 4.173092 4.218431 4.888607 0.000000 15 C 2.720663 3.795865 2.560980 3.666466 0.000000 16 H 2.231437 3.666604 2.489764 4.403326 1.092932 17 C 3.259072 4.193974 3.666592 2.560777 1.408445 18 H 3.338381 4.419773 4.402931 2.490000 2.234744 19 C 4.043034 4.845982 2.959941 4.460646 1.489236 20 C 4.642884 5.350875 4.461419 2.958916 2.329785 21 O 5.697507 6.293327 5.604000 3.113499 3.538328 22 O 4.723647 5.438485 3.114617 5.603081 2.503489 23 O 4.981844 5.653913 4.114035 4.112834 2.360151 16 17 18 19 20 16 H 0.000000 17 C 2.234742 0.000000 18 H 2.697707 1.092934 0.000000 19 C 2.250539 2.329839 3.348778 0.000000 20 C 3.348638 1.489190 2.250557 2.279298 0.000000 21 O 4.535372 2.503448 2.931591 3.407108 1.220590 22 O 2.931605 3.538383 4.535543 1.220594 3.407136 23 O 3.343804 2.360159 3.343907 1.408990 1.408998 21 22 23 21 O 0.000000 22 O 4.439366 0.000000 23 O 2.234948 2.234982 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 -0.845926 -0.697976 1.436279 2 6 0 -1.303163 -1.357184 0.297436 3 6 0 -1.303886 1.357360 0.296375 4 6 0 -0.846430 0.699283 1.435760 5 1 0 -0.348581 -1.253268 2.246025 6 1 0 -0.349506 1.255487 2.245140 7 6 0 -2.401754 -0.762000 -0.515280 8 1 0 -2.353082 -1.145669 -1.568975 9 1 0 -3.376133 -1.129744 -0.086919 10 6 0 -2.401699 0.760941 -0.516437 11 1 0 -2.351853 1.142972 -1.570681 12 1 0 -3.376513 1.129404 -0.089702 13 1 0 -1.154115 2.444399 0.190885 14 1 0 -1.152832 -2.444207 0.192609 15 6 0 0.277381 0.704164 -1.026087 16 1 0 -0.142069 1.348749 -1.802664 17 6 0 0.277309 -0.704282 -1.025968 18 1 0 -0.142458 -1.348957 -1.802302 19 6 0 1.467027 1.139616 -0.243177 20 6 0 1.466994 -1.139682 -0.243175 21 8 0 1.949626 -2.219703 0.057594 22 8 0 1.949528 2.219663 0.057722 23 8 0 2.154849 -0.000037 0.218714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577770 0.8580872 0.6509245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203458137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\diels-alder\endo\dielsalder_endo_optimisation.chk 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047569347E-01 A.U. after 2 cycles Convg = 0.8583D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45887 -1.44112 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18305 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83217 -0.81050 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60028 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05601 0.06850 Alpha virt. eigenvalues -- 0.06913 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847286 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847294 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909891 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140037 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909906 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206920 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826740 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678865 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678862 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258670 Mulliken atomic charges: 1 1 C -0.150371 2 C -0.083435 3 C -0.083387 4 C -0.150357 5 H 0.152714 6 H 0.152706 7 C -0.140041 8 H 0.090109 9 H 0.099378 10 C -0.140037 11 H 0.090094 12 H 0.099385 13 H 0.138719 14 H 0.138731 15 C -0.206920 16 H 0.173260 17 C -0.206894 18 H 0.173269 19 C 0.321135 20 C 0.321138 21 O -0.265267 22 O -0.265260 23 O -0.258670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.055296 3 C 0.055332 4 C 0.002349 7 C 0.049447 10 C 0.049443 15 C -0.033660 17 C -0.033625 19 C 0.321135 20 C 0.321138 21 O -0.265267 22 O -0.265260 23 O -0.258670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188976 2 C -0.066528 3 C -0.066442 4 C -0.189057 5 H 0.147444 6 H 0.147436 7 C -0.041892 8 H 0.036100 9 H 0.050495 10 C -0.041942 11 H 0.036071 12 H 0.050519 13 H 0.098171 14 H 0.098186 15 C -0.150702 16 H 0.116775 17 C -0.150765 18 H 0.116807 19 C 1.115047 20 C 1.115117 21 O -0.711074 22 O -0.711030 23 O -0.809762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041531 2 C 0.031658 3 C 0.031729 4 C -0.041621 5 H 0.000000 6 H 0.000000 7 C 0.044703 8 H 0.000000 9 H 0.000000 10 C 0.044648 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033927 16 H 0.000000 17 C -0.033958 18 H 0.000000 19 C 1.115047 20 C 1.115117 21 O -0.711074 22 O -0.711030 23 O -0.809762 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8573 Y= 0.0002 Z= -1.9273 Tot= 6.1662 N-N= 4.686203458137D+02 E-N=-8.394441186981D+02 KE=-4.711698757434D+01 Exact polarizability: 98.590 -0.008 121.599 -0.849 -0.001 82.622 Approx polarizability: 66.326 -0.010 116.033 -0.815 -0.001 72.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3591 -2.5828 -0.3706 -0.0104 0.2856 1.0304 Low frequencies --- 1.8930 62.4225 111.7304 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3591 62.4223 111.7304 Red. masses -- 6.7017 4.3308 6.8001 Frc consts -- 2.5674 0.0099 0.0500 IR Inten -- 71.5474 1.5328 3.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 5 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 6 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 7 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 9 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 10 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 14 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6483 166.5378 188.0002 Red. masses -- 7.1855 15.5242 2.2250 Frc consts -- 0.0547 0.2537 0.0463 IR Inten -- 0.2317 0.9947 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 3 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 4 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 5 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 6 1 0.15 0.08 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 9 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 10 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 12 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 13 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 14 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7855 241.4286 340.3405 Red. masses -- 4.0735 3.2225 3.0430 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6982 0.6170 0.4199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 5 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 7 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 8 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 9 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 10 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 11 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 12 1 0.15 -0.01 -0.22 -0.08 0.13 -0.35 0.03 0.00 0.33 13 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 14 1 0.13 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 21 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.3102 447.5267 492.3632 Red. masses -- 10.8432 7.7051 2.1132 Frc consts -- 0.9833 0.9092 0.3018 IR Inten -- 18.4963 0.2226 0.3122 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 2 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 4 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 5 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 6 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 7 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 8 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 9 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 10 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 11 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 12 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 13 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 14 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 15 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 16 1 -0.20 -0.01 -0.11 -0.09 0.19 0.37 0.03 -0.05 -0.07 17 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 21 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 22 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6562 583.2055 600.5875 Red. masses -- 6.4146 5.5391 5.4331 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8634 0.8281 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 2 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 4 6 0.01 0.06 0.06 0.10 0.18 0.17 0.11 -0.02 0.19 5 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 6 1 -0.05 0.02 0.12 0.09 0.04 0.26 0.15 0.19 0.00 7 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 8 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 9 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.09 -0.16 -0.13 -0.28 10 6 0.06 -0.09 0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 11 1 0.05 -0.05 0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 12 1 0.08 -0.10 0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 13 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 14 1 0.03 0.02 0.02 0.06 0.06 0.06 -0.07 0.30 0.00 15 6 0.19 0.13 0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 16 1 0.32 0.33 0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 17 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 18 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 0.07 0.00 -0.08 21 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8864 698.3242 732.3722 Red. masses -- 7.2729 12.1309 5.9027 Frc consts -- 1.9691 3.4854 1.8654 IR Inten -- 6.6218 1.4091 5.9322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 -0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 3 6 -0.03 0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 4 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 5 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 6 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 7 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 8 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 9 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 10 6 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 11 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 12 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 13 1 -0.21 0.15 0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 14 1 -0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 15 6 -0.05 0.03 0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 16 1 -0.31 -0.09 0.15 0.01 0.25 0.14 0.41 -0.19 -0.20 17 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 1 -0.31 0.09 0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 19 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 21 8 -0.05 -0.06 0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 22 8 -0.05 0.06 0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 23 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3539 800.3313 801.8123 Red. masses -- 6.3598 1.2580 1.1392 Frc consts -- 2.2410 0.4748 0.4315 IR Inten -- 2.2934 0.8399 62.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 5 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 6 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.41 -0.06 -0.22 7 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11 10 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 11 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.11 13 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 14 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6759 895.8572 974.0180 Red. masses -- 1.5250 1.1396 1.5969 Frc consts -- 0.6953 0.5389 0.8926 IR Inten -- 1.6599 15.7459 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 2 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 4 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 5 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 6 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 7 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 8 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 9 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 10 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 11 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 12 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 13 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 14 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 15 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 17 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 1 0.01 -0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7867 982.9123 995.1709 Red. masses -- 1.3120 1.4262 1.8986 Frc consts -- 0.7436 0.8118 1.1079 IR Inten -- 1.7862 6.1684 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 5 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 6 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 7 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 9 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 10 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 13 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 14 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7727 1060.4103 1071.3440 Red. masses -- 2.1774 1.6528 1.9844 Frc consts -- 1.4381 1.0950 1.3419 IR Inten -- 1.7675 2.3569 7.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 6 -0.01 0.02 -0.02 0.05 -0.01 0.04 0.02 0.00 0.00 5 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 6 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 7 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 8 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 9 1 0.07 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 10 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.02 0.00 -0.04 11 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 12 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 13 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.07 0.04 -0.03 -0.04 14 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 15 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 16 1 0.05 -0.20 -0.11 0.05 -0.19 -0.22 0.56 0.30 0.08 17 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 18 1 0.04 0.19 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 21 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 31 32 33 A A A Frequencies -- 1094.0796 1099.5558 1099.7156 Red. masses -- 1.5999 2.3298 1.7797 Frc consts -- 1.1283 1.6596 1.2681 IR Inten -- 5.1803 7.7915 13.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 5 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 0.14 0.34 0.19 6 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.14 0.34 -0.19 7 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 -0.10 0.01 -0.02 8 1 0.06 -0.05 0.05 0.01 -0.03 0.00 -0.08 0.25 -0.10 9 1 -0.05 0.19 -0.01 0.00 -0.02 0.03 -0.23 0.18 -0.22 10 6 0.03 -0.03 0.02 -0.01 0.02 0.00 0.10 0.01 0.02 11 1 0.06 0.05 0.05 0.01 0.04 0.01 0.08 0.25 0.10 12 1 -0.05 -0.19 -0.01 0.01 0.03 0.04 0.23 0.18 0.22 13 1 0.03 -0.03 -0.16 0.04 0.00 0.05 0.05 -0.11 -0.16 14 1 0.03 0.03 -0.16 0.03 0.00 0.06 -0.05 -0.11 0.16 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 -0.04 0.02 0.00 16 1 0.27 0.55 0.16 0.43 0.42 0.28 0.01 -0.13 -0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 18 1 0.27 -0.55 0.16 0.42 -0.43 0.29 -0.02 -0.12 0.14 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.02 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 21 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 22 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4821 1170.7442 1182.0338 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6776 1.5664 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 5 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 6 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 7 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 8 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 10 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 11 1 0.26 0.35 0.18 -0.05 -0.41 -0.09 0.00 0.11 0.03 12 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 13 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 14 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5488 1204.0850 1208.7693 Red. masses -- 1.4139 1.1579 3.0064 Frc consts -- 1.2026 0.9891 2.5881 IR Inten -- 1.1197 35.4458 231.5627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 5 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.15 -0.08 6 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.15 0.08 7 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 9 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 10 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 11 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 12 1 0.13 0.11 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 13 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.19 0.00 -0.32 14 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.19 0.00 0.32 15 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 16 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.32 -0.33 -0.15 17 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 18 1 0.07 0.00 -0.04 0.04 -0.08 0.06 0.32 -0.33 0.15 19 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4412 1306.5753 1335.6846 Red. masses -- 1.1164 2.8463 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6911 10.9276 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 5 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 6 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 8 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 10 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 11 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 13 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 14 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 15 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4239 1391.4335 1403.8770 Red. masses -- 2.4718 1.6180 1.4241 Frc consts -- 2.8195 1.8457 1.6537 IR Inten -- 133.3626 76.8592 10.5755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 2 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.04 0.00 3 6 0.01 0.01 0.01 0.01 0.02 0.00 0.02 0.04 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 5 1 0.01 0.04 0.02 0.01 0.04 0.03 0.01 -0.04 0.00 6 1 0.00 0.03 -0.03 -0.01 0.04 -0.02 0.01 0.04 0.00 7 6 -0.02 -0.05 -0.01 -0.04 -0.05 -0.02 -0.08 0.08 -0.05 8 1 0.32 0.19 -0.07 0.46 0.24 -0.09 0.48 0.12 -0.03 9 1 0.05 0.19 0.31 0.07 0.27 0.43 0.11 0.17 0.42 10 6 0.04 -0.05 0.02 0.02 -0.05 0.02 -0.08 -0.08 -0.05 11 1 -0.46 0.24 0.08 -0.38 0.21 0.08 0.48 -0.12 -0.03 12 1 -0.07 0.26 -0.43 -0.06 0.22 -0.36 0.11 -0.17 0.42 13 1 0.00 0.01 0.00 0.03 0.02 0.02 0.09 0.04 0.09 14 1 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.09 -0.04 0.09 15 6 -0.05 -0.01 -0.04 0.03 0.00 0.02 0.00 0.00 -0.01 16 1 -0.07 -0.09 -0.08 0.09 0.08 0.05 -0.04 -0.02 0.00 17 6 -0.05 0.01 -0.04 0.03 -0.01 0.02 0.00 0.00 -0.01 18 1 -0.13 0.12 -0.08 0.03 -0.05 0.05 -0.04 0.02 0.00 19 6 0.15 -0.10 0.10 -0.09 0.06 -0.06 0.02 -0.01 0.01 20 6 0.15 0.10 0.11 -0.09 -0.06 -0.06 0.02 0.01 0.01 21 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.12 0.00 -0.08 0.07 0.00 0.05 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2917 1441.4467 1480.1741 Red. masses -- 2.1220 2.3171 5.6610 Frc consts -- 2.4796 2.8366 7.3075 IR Inten -- 1.4603 3.1200 98.3285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 2 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 3 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 4 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 5 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 6 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 7 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 8 1 -0.20 -0.38 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 9 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 10 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 11 1 -0.20 0.38 0.16 0.26 0.35 0.10 0.08 0.10 0.04 12 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 13 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 14 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 16 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 18 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9654 1672.5497 1695.4389 Red. masses -- 4.5393 9.5420 8.4351 Frc consts -- 6.3838 15.7270 14.2857 IR Inten -- 2.8015 13.5257 18.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 4 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 5 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 6 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 7 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 9 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 10 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 11 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 12 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 13 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 14 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 16 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.00 0.00 18 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.2289 2175.6651 2985.5562 Red. masses -- 13.1577 12.8774 1.0862 Frc consts -- 34.1624 35.9139 5.7043 IR Inten -- 616.9030 199.8532 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0759 3078.3811 3079.2708 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2917 6.3383 2.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 8 1 0.00 -0.14 -0.36 -0.04 0.19 0.54 -0.04 0.19 0.54 9 1 0.51 0.20 -0.21 0.33 0.11 -0.16 0.37 0.13 -0.18 10 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 11 1 0.00 0.14 -0.36 -0.04 -0.20 0.56 0.04 0.18 -0.52 12 1 0.51 -0.20 -0.21 0.35 -0.12 -0.17 -0.35 0.12 0.17 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4672 3165.4345 3179.5093 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6666 10.5087 46.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 5 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 6 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.68 -0.07 0.09 0.66 -0.07 -0.02 -0.16 0.02 14 1 -0.09 0.67 0.07 0.10 -0.67 -0.07 0.02 -0.16 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8794 3220.1541 3226.9677 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8595 52.8020 86.2396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 6 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 14 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.865792103.214232772.58138 X 0.99984 0.00002 0.01763 Y -0.00002 1.00000 -0.00001 Z -0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25778 0.85809 0.65092 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.6 (Joules/Mol) 116.08906 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.75 163.51 239.61 270.49 (Kelvin) 319.10 347.36 489.67 564.45 643.89 708.40 790.83 839.10 864.11 975.33 1004.73 1053.72 1112.68 1151.50 1153.63 1265.66 1288.94 1401.39 1411.13 1414.19 1431.83 1523.34 1525.69 1541.42 1574.13 1582.01 1582.24 1676.87 1684.44 1700.68 1728.76 1732.41 1739.15 1784.72 1879.87 1921.75 2001.95 2001.96 2019.86 2026.22 2073.92 2129.64 2222.86 2406.42 2439.36 3020.32 3130.29 4295.54 4327.94 4429.10 4430.38 4552.96 4554.35 4574.60 4589.52 4633.08 4642.88 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.559 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.474 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339611D-68 -68.469019 -157.655742 Total V=0 0.421454D+17 16.624750 38.279901 Vib (Bot) 0.351180D-82 -82.454470 -189.858434 Vib (Bot) 1 0.330721D+01 0.519461 1.196104 Vib (Bot) 2 0.183241D+01 0.263023 0.605632 Vib (Bot) 3 0.180074D+01 0.255450 0.588195 Vib (Bot) 4 0.121145D+01 0.083304 0.191815 Vib (Bot) 5 0.106535D+01 0.027491 0.063299 Vib (Bot) 6 0.891200D+00 -0.050025 -0.115187 Vib (Bot) 7 0.811639D+00 -0.090637 -0.208699 Vib (Bot) 8 0.545469D+00 -0.263230 -0.606110 Vib (Bot) 9 0.456867D+00 -0.340210 -0.783362 Vib (Bot) 10 0.383957D+00 -0.415717 -0.957225 Vib (Bot) 11 0.336060D+00 -0.473583 -1.090465 Vib (Bot) 12 0.285605D+00 -0.544235 -1.253147 Vib (Bot) 13 0.260445D+00 -0.584285 -1.345365 Vib (Bot) 14 0.248473D+00 -0.604721 -1.392423 Vib (V=0) 0.435811D+03 2.639298 6.077209 Vib (V=0) 1 0.384479D+01 0.584873 1.346719 Vib (V=0) 2 0.239940D+01 0.380103 0.875220 Vib (V=0) 3 0.236886D+01 0.374540 0.862410 Vib (V=0) 4 0.181057D+01 0.257816 0.593643 Vib (V=0) 5 0.167684D+01 0.224493 0.516913 Vib (V=0) 6 0.152188D+01 0.182380 0.419946 Vib (V=0) 7 0.145329D+01 0.162352 0.373829 Vib (V=0) 8 0.123996D+01 0.093407 0.215077 Vib (V=0) 9 0.117729D+01 0.070885 0.163219 Vib (V=0) 10 0.113041D+01 0.053238 0.122585 Vib (V=0) 11 0.110244D+01 0.042356 0.097528 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103547D+07 6.015136 13.850362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010278 0.000005855 -0.000004535 2 6 -0.000012073 -0.000012274 -0.000008578 3 6 -0.000027425 0.000000758 0.000011782 4 6 -0.000011967 -0.000029826 0.000018032 5 1 -0.000000200 0.000001574 -0.000000832 6 1 -0.000001688 0.000000392 -0.000004221 7 6 0.000011699 -0.000009262 -0.000000788 8 1 0.000000186 -0.000000596 0.000002786 9 1 0.000001250 0.000000417 -0.000001956 10 6 0.000018445 0.000021483 -0.000018998 11 1 0.000003138 0.000004121 -0.000008439 12 1 0.000000305 -0.000001373 -0.000002251 13 1 0.000011371 0.000004102 -0.000001060 14 1 0.000001132 0.000000127 0.000003269 15 6 0.000002346 0.000057048 -0.000002812 16 1 -0.000002082 0.000006948 0.000003294 17 6 0.000027941 -0.000022542 -0.000012215 18 1 0.000000612 -0.000003752 0.000006351 19 6 -0.000014165 0.000008556 0.000009289 20 6 -0.000015329 -0.000023980 0.000038936 21 8 -0.000021073 0.000054986 -0.000019514 22 8 0.000032232 -0.000070543 -0.000007860 23 8 0.000005624 0.000007782 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070543 RMS 0.000017854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074419 RMS 0.000011510 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05805 0.07200 0.07237 0.07874 0.07964 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11740 Eigenvalues --- 0.13289 0.14509 0.16721 0.17271 0.25172 Eigenvalues --- 0.30785 0.31501 0.31748 0.32145 0.33622 Eigenvalues --- 0.34561 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37229 0.37826 0.38931 0.39524 0.40345 Eigenvalues --- 0.40589 0.44247 0.49747 0.53873 0.60801 Eigenvalues --- 0.67286 1.17443 1.18337 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D67 D69 1 -0.57040 -0.57037 0.14521 -0.13518 0.13511 R2 R1 R7 D1 D29 1 -0.12683 0.12595 0.12593 -0.11276 0.11275 Angle between quadratic step and forces= 82.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045111 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.64044 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81668 0.00002 0.00000 0.00002 0.00002 2.81670 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08617 0.00001 0.00000 0.00015 0.00015 4.08632 R7 2.63244 0.00002 0.00000 0.00004 0.00004 2.63249 R8 2.81662 0.00003 0.00000 0.00007 0.00007 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08635 0.00001 0.00000 -0.00003 -0.00003 4.08632 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87794 0.00002 0.00000 0.00005 0.00005 2.87799 R15 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R18 2.66158 0.00003 0.00000 0.00008 0.00008 2.66166 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R21 2.81416 0.00002 0.00000 0.00007 0.00007 2.81424 R22 2.30659 -0.00007 0.00000 -0.00005 -0.00005 2.30654 R23 2.66260 -0.00003 0.00000 -0.00005 -0.00005 2.66255 R24 2.30658 -0.00006 0.00000 -0.00004 -0.00004 2.30654 R25 2.66262 -0.00003 0.00000 -0.00007 -0.00007 2.66255 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09292 0.00000 0.00000 0.00011 0.00011 2.09303 A5 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A6 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A7 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A8 1.65534 0.00000 0.00000 -0.00013 -0.00013 1.65520 A9 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A10 2.09310 0.00000 0.00000 -0.00007 -0.00007 2.09302 A11 2.09381 0.00000 0.00000 0.00011 0.00011 2.09392 A12 1.68845 0.00000 0.00000 0.00016 0.00016 1.68861 A13 2.02915 0.00000 0.00000 -0.00008 -0.00008 2.02907 A14 1.65512 0.00000 0.00000 0.00009 0.00009 1.65520 A15 1.71125 0.00000 0.00000 -0.00016 -0.00016 1.71110 A16 2.06330 0.00000 0.00000 -0.00003 -0.00003 2.06326 A17 2.10008 0.00000 0.00000 0.00005 0.00005 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92130 A20 1.87541 0.00000 0.00000 0.00005 0.00005 1.87546 A21 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.98205 -0.00001 0.00000 -0.00006 -0.00006 1.98199 A26 1.92122 0.00001 0.00000 0.00008 0.00008 1.92130 A27 1.87549 0.00001 0.00000 -0.00003 -0.00003 1.87546 A28 1.91886 0.00001 0.00000 0.00004 0.00004 1.91890 A29 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A31 1.54655 0.00000 0.00000 0.00017 0.00017 1.54671 A32 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A33 1.74600 0.00001 0.00000 -0.00029 -0.00029 1.74572 A34 2.20163 0.00001 0.00000 0.00008 0.00008 2.20170 A35 2.10327 0.00001 0.00000 0.00001 0.00001 2.10329 A36 1.86753 -0.00002 0.00000 -0.00005 -0.00005 1.86748 A37 1.87762 0.00000 0.00000 -0.00005 -0.00005 1.87757 A38 1.54670 0.00000 0.00000 0.00001 0.00001 1.54671 A39 1.74561 0.00001 0.00000 0.00011 0.00011 1.74572 A40 2.20163 0.00001 0.00000 0.00008 0.00008 2.20170 A41 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A42 2.10337 0.00001 0.00000 -0.00008 -0.00008 2.10329 A43 2.35196 0.00001 0.00000 0.00007 0.00007 2.35203 A44 1.90265 0.00002 0.00000 0.00007 0.00007 1.90272 A45 2.02854 -0.00004 0.00000 -0.00015 -0.00015 2.02839 A46 2.35197 0.00002 0.00000 0.00006 0.00006 2.35203 A47 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A48 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:23:14 2012.