Entering Link 1 = C:\G09W\l1.exe PID= 5796. 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 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Week_2\3iii_exo_ts_AM1_2.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; ------------------ Exo TS OptFreq AM1 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.00674 -0.73079 0.07793 C 0.49582 -0.93335 -0.02381 C -0.43698 1.59116 0.15714 C -1.45211 0.48048 0.22215 H -1.6778 -1.56351 0.0442 H -2.49317 0.68094 0.36673 C 1.39799 0.11511 -1.85152 H 1.23629 -0.43485 -2.75501 C 0.88922 1.55511 -1.7378 H 0.38217 1.98597 -2.57576 H -0.99026 2.5062 0.19577 H 0.6726 -1.98559 -0.10396 C 0.65981 1.37202 1.23886 H 1.49974 1.94066 0.89819 H 0.39381 1.68674 2.22633 C 0.96638 -0.23117 1.30684 H 1.99942 -0.37717 1.54438 H 0.35493 -0.67918 2.06203 C 2.91691 0.29432 -1.6321 C 2.18921 2.34397 -1.47055 O 2.1764 3.55484 -1.12819 O 3.68459 -0.68772 -1.45934 O 3.39451 1.62477 -1.63548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2986 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2921 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5061 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3132 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.556 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) 1.5315 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5451 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5439 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.6337 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4136 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4132 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0933 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9504 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.9518 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 112.4333 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 107.4257 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 100.3274 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 108.9702 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 110.6001 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.8686 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.2227 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 106.2943 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 109.9519 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.8374 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.3917 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 117.3764 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.8661 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.5644 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5641 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.255 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 103.8947 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 109.0712 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 119.7209 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 109.1524 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 101.945 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 105.4228 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.32 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 109.449 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 118.5482 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 102.3311 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 109.1978 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 104.8997 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 115.1456 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 107.423 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.4302 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 112.7974 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 107.2713 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.2414 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 114.5066 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 103.8084 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 108.9244 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.4519 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.7488 calculate D2E/DX2 analytically ! ! A43 A(7,19,22) 121.9165 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 116.1655 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.9179 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 122.0166 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 115.9697 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.0137 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 100.9844 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -62.0002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.1195 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 55.5257 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 118.7627 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.1176 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -123.7114 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 5.0863 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -175.7411 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -175.6765 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 3.496 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -78.6125 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 52.1599 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 160.2865 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 40.3678 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 171.1402 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -80.7332 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 170.1411 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.0864 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 49.0401 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -65.9877 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 170.783 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 51.15 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 52.8861 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -70.3431 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) 170.0238 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 178.3186 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 55.0894 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -64.5437 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 53.1794 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -125.9932 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 174.4578 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -4.7148 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5334 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 123.294 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -49.1161 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 80.6637 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -158.5281 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -168.4153 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -38.6355 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 82.1726 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 67.8634 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -162.3568 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -41.5487 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.819 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.8387 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 38.5716 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 38.6563 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 158.9987 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -81.5911 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -79.5724 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 40.7699 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 160.1802 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -1.1021 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.5139 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 113.3461 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 125.0879 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.324 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -120.4639 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -114.4538 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 120.1343 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0057 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,22) 60.169 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) -119.7822 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,22) -62.806 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) 117.2427 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,22) 169.6106 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -10.3406 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -58.2912 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 121.7986 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -169.7533 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 10.3365 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 63.7979 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -116.1123 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 20.5774 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 147.0038 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -93.0019 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -94.5245 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 31.9019 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 151.8962 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 144.9071 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -88.6665 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 31.3278 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 16.027 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -163.9242 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -15.9909 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 164.0989 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 -1.006735 -0.730786 0.077932 2 6 0 0.495821 -0.933345 -0.023806 3 6 0 -0.436978 1.591164 0.157145 4 6 0 -1.452113 0.480475 0.222148 5 1 0 -1.677802 -1.563511 0.044197 6 1 0 -2.493175 0.680942 0.366732 7 6 0 1.397986 0.115106 -1.851517 8 1 0 1.236289 -0.434849 -2.755011 9 6 0 0.889217 1.555114 -1.737804 10 1 0 0.382167 1.985967 -2.575757 11 1 0 -0.990261 2.506197 0.195771 12 1 0 0.672598 -1.985593 -0.103955 13 6 0 0.659809 1.372016 1.238862 14 1 0 1.499738 1.940665 0.898188 15 1 0 0.393811 1.686736 2.226332 16 6 0 0.966384 -0.231171 1.306839 17 1 0 1.999419 -0.377170 1.544375 18 1 0 0.354931 -0.679176 2.062033 19 6 0 2.916908 0.294319 -1.632095 20 6 0 2.189213 2.343974 -1.470547 21 8 0 2.176401 3.554841 -1.128192 22 8 0 3.684587 -0.687716 -1.459339 23 8 0 3.394514 1.624769 -1.635485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519558 0.000000 3 C 2.392144 2.697407 0.000000 4 C 1.298582 2.419469 1.506106 0.000000 5 H 1.070000 2.264149 3.391811 2.064094 0.000000 6 H 2.070238 3.419435 2.258402 1.070000 2.409654 7 C 3.197028 2.292091 3.095247 3.543536 3.983963 8 H 3.625507 2.873373 3.922398 4.114463 4.195399 9 C 3.480929 3.047126 2.313206 3.236988 4.414854 10 H 4.043744 3.879144 2.880212 3.668701 4.868925 11 H 3.239170 3.753279 1.070000 2.077872 4.130159 12 H 2.104230 1.070000 3.754001 3.271427 2.392589 13 C 2.923510 2.633613 1.555982 2.507742 3.938143 14 H 3.753915 3.180858 2.102894 3.361935 4.806799 15 H 3.524424 3.455192 2.231788 2.979808 4.429154 16 C 2.377610 1.576418 2.571406 2.744472 3.218869 17 H 3.363401 2.242617 3.425606 3.794327 4.144864 18 H 2.406960 2.105986 3.067599 2.827610 2.997618 19 C 4.401137 3.155221 4.016433 4.749865 5.231907 20 C 4.697448 3.962507 3.180091 4.426861 5.702341 21 O 5.472997 4.918113 3.512530 4.943810 6.513594 22 O 4.936959 3.505612 4.979318 5.529716 5.637629 23 O 5.277824 4.188541 4.230245 5.315073 6.222126 6 7 8 9 10 6 H 0.000000 7 C 4.514635 0.000000 8 H 4.989907 1.070000 0.000000 9 C 4.078458 1.531469 2.261664 0.000000 10 H 4.316124 2.248673 2.573326 1.070000 0.000000 11 H 2.370556 3.951256 4.723811 2.859319 3.136171 12 H 4.165822 2.827207 3.122604 3.905508 4.686945 13 C 3.343577 3.416895 4.421326 2.991103 3.873673 14 H 4.220509 3.302105 4.365586 2.733101 3.649564 15 H 3.578327 4.484109 5.479478 3.997140 4.811417 16 C 3.699230 3.206462 4.075900 3.530810 4.509054 17 H 4.763386 3.483697 4.366969 3.967237 5.017511 18 H 3.582691 4.127314 4.903101 4.440301 5.349096 19 C 5.780465 1.545117 2.148746 2.390043 3.190153 20 C 5.297738 2.395627 3.206208 1.543929 2.148272 21 O 5.683224 3.600125 4.409987 2.455072 2.788563 22 O 6.585780 2.454969 2.781524 3.594707 4.393284 23 O 6.290036 2.512344 3.186425 2.508353 3.176288 11 12 13 14 15 11 H 0.000000 12 H 4.799075 0.000000 13 C 2.257684 3.616195 0.000000 14 H 2.648265 4.135693 1.070000 0.000000 15 H 2.590434 4.358207 1.070000 1.746860 0.000000 16 C 3.543461 2.270385 1.633652 2.273397 2.202652 17 H 4.367004 2.657908 2.224308 2.457559 2.702360 18 H 3.929259 2.549342 2.231131 3.086856 2.371928 19 C 4.847624 3.545440 3.807666 3.334840 4.815839 20 C 3.593325 4.786737 3.259552 2.499789 4.162012 21 O 3.588910 5.831544 3.559174 2.677621 4.233235 22 O 5.898701 3.548750 4.546654 4.152094 5.481916 23 O 4.832873 4.773796 3.975470 3.179539 4.890980 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.750290 0.000000 19 C 3.566233 3.373818 4.599782 0.000000 20 C 3.980020 4.065760 4.998314 2.180991 0.000000 21 O 4.661267 4.757589 5.605549 3.381312 1.258400 22 O 3.904971 3.458111 4.846312 1.258400 3.380446 23 O 4.242358 4.008187 5.312143 1.413582 1.413227 21 22 23 21 O 0.000000 22 O 4.514817 0.000000 23 O 2.338017 2.337254 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 2.610472 0.676494 -0.683528 2 6 0 1.410222 1.355343 -0.045078 3 6 0 1.456139 -1.340709 -0.117174 4 6 0 2.659316 -0.621070 -0.667481 5 1 0 3.398778 1.251488 -1.122682 6 1 0 3.508813 -1.154242 -1.040286 7 6 0 -0.559558 0.802497 -1.078524 8 1 0 -0.704985 1.344048 -1.989827 9 6 0 -0.546968 -0.728783 -1.099026 10 1 0 -0.690700 -1.228860 -2.033993 11 1 0 1.633159 -2.384353 -0.273288 12 1 0 1.559981 2.411849 -0.124248 13 6 0 1.178012 -0.872346 1.340345 14 1 0 0.150361 -1.113528 1.515462 15 1 0 1.785007 -1.335064 2.090244 16 6 0 1.470734 0.733672 1.402319 17 1 0 0.800739 1.181623 2.106127 18 1 0 2.482088 0.899937 1.709597 19 6 0 -1.733762 1.099836 -0.119242 20 6 0 -1.713142 -1.080834 -0.150441 21 8 0 -1.914916 -2.256242 0.251147 22 8 0 -1.957549 2.257856 0.319483 23 8 0 -2.541539 -0.003800 0.238104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281700 0.7086736 0.5629420 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 453.4587738747 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) = 0.118581797884 A.U. after 16 cycles Convg = 0.8206D-08 -V/T = 1.0026 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=1.24D-02 Max=1.08D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.56D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.79D-04 Max=1.00D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=1.98D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.06D-05 Max=4.42D-04 LinEq1: Iter= 5 NonCon= 49 RMS=6.38D-06 Max=1.16D-04 LinEq1: Iter= 6 NonCon= 4 RMS=1.24D-06 Max=1.25D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.22D-07 Max=2.07D-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 -- -1.51334 -1.43426 -1.40555 -1.35261 -1.20864 Alpha occ. eigenvalues -- -1.17474 -1.13796 -0.95146 -0.88318 -0.86673 Alpha occ. eigenvalues -- -0.82742 -0.79631 -0.67323 -0.66517 -0.65680 Alpha occ. eigenvalues -- -0.63432 -0.62974 -0.59103 -0.57368 -0.54764 Alpha occ. eigenvalues -- -0.53598 -0.53256 -0.52387 -0.52084 -0.50939 Alpha occ. eigenvalues -- -0.48504 -0.46450 -0.45214 -0.44616 -0.43393 Alpha occ. eigenvalues -- -0.42008 -0.41757 -0.37700 -0.34731 Alpha virt. eigenvalues -- -0.04040 -0.03652 0.02189 0.03956 0.04440 Alpha virt. eigenvalues -- 0.05676 0.09345 0.10637 0.11199 0.11540 Alpha virt. eigenvalues -- 0.12111 0.12507 0.12669 0.13289 0.14145 Alpha virt. eigenvalues -- 0.14844 0.15360 0.15520 0.16197 0.16422 Alpha virt. eigenvalues -- 0.16491 0.16647 0.17142 0.18013 0.18864 Alpha virt. eigenvalues -- 0.18890 0.21984 0.22224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.019252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165644 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864036 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859614 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.162616 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848002 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.188634 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851471 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880282 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876814 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150080 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897080 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.893899 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153351 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895135 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907037 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.732495 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.730739 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.284653 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.282682 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.191045 Mulliken atomic charges: 1 1 C -0.159659 2 C -0.019252 3 C -0.005781 4 C -0.165644 5 H 0.135964 6 H 0.140386 7 C -0.162616 8 H 0.151998 9 C -0.188634 10 H 0.148529 11 H 0.119718 12 H 0.123186 13 C -0.150080 14 H 0.102920 15 H 0.106101 16 C -0.153351 17 H 0.104865 18 H 0.092963 19 C 0.267505 20 C 0.269261 21 O -0.284653 22 O -0.282682 23 O -0.191045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023695 2 C 0.103934 3 C 0.113938 4 C -0.025257 7 C -0.010618 9 C -0.040105 13 C 0.058940 16 C 0.044477 19 C 0.267505 20 C 0.269261 21 O -0.284653 22 O -0.282682 23 O -0.191045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.159659 2 C -0.019252 3 C -0.005781 4 C -0.165644 5 H 0.135964 6 H 0.140386 7 C -0.162616 8 H 0.151998 9 C -0.188634 10 H 0.148529 11 H 0.119718 12 H 0.123186 13 C -0.150080 14 H 0.102920 15 H 0.106101 16 C -0.153351 17 H 0.104865 18 H 0.092963 19 C 0.267505 20 C 0.269261 21 O -0.284653 22 O -0.282682 23 O -0.191045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023695 2 C 0.103934 3 C 0.113938 4 C -0.025257 5 H 0.000000 6 H 0.000000 7 C -0.010618 8 H 0.000000 9 C -0.040105 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.058940 14 H 0.000000 15 H 0.000000 16 C 0.044477 17 H 0.000000 18 H 0.000000 19 C 0.267505 20 C 0.269261 21 O -0.284653 22 O -0.282682 23 O -0.191045 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6455 Y= 0.0370 Z= -1.8384 Tot= 5.9374 N-N= 4.534587738747D+02 E-N=-8.102099902199D+02 KE=-4.649003171147D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.129 -0.621 106.530 8.552 -0.128 51.837 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 0.069901155 -0.052537330 -0.033788931 2 6 -0.029031042 0.053747063 0.021297866 3 6 0.014707555 -0.044407566 0.020312003 4 6 0.030478809 0.084549009 -0.015184130 5 1 -0.006641357 -0.022941574 -0.002618613 6 1 -0.019592998 0.013303435 -0.000119292 7 6 -0.002247053 0.063516224 0.068605364 8 1 -0.016198722 -0.018939014 -0.005108429 9 6 0.036600087 -0.057380383 0.050130995 10 1 -0.024262328 0.005991535 -0.004196866 11 1 0.006316078 0.030152694 -0.012458343 12 1 0.023649730 -0.015364173 -0.013299193 13 6 -0.026780978 -0.071786000 -0.060418770 14 1 0.032102287 0.011724306 -0.006329602 15 1 -0.015057121 0.009871562 0.024963178 16 6 -0.010923135 0.053755167 -0.073522750 17 1 0.029331797 -0.003737656 0.000723937 18 1 -0.017223733 -0.010348865 0.028461599 19 6 0.015815068 -0.085888658 0.009349711 20 6 -0.041711247 0.072480218 0.020395818 21 8 0.022761699 -0.068082679 -0.020440074 22 8 -0.026379175 0.069634599 -0.010462881 23 8 -0.045615378 -0.017311913 0.013707400 ------------------------------------------------------------------- Cartesian Forces: Max 0.085888658 RMS 0.037178442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076864620 RMS 0.018880127 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 --- -0.04201 -0.00730 0.00062 0.00376 0.00631 Eigenvalues --- 0.00753 0.01054 0.01212 0.01614 0.01768 Eigenvalues --- 0.01855 0.02069 0.02314 0.02700 0.02849 Eigenvalues --- 0.02934 0.03217 0.03290 0.03396 0.03623 Eigenvalues --- 0.03783 0.03959 0.04057 0.04153 0.04482 Eigenvalues --- 0.05097 0.05671 0.06135 0.06408 0.06709 Eigenvalues --- 0.07989 0.10328 0.10731 0.11015 0.11312 Eigenvalues --- 0.12637 0.13617 0.15430 0.16280 0.17687 Eigenvalues --- 0.18946 0.24172 0.25103 0.26703 0.29181 Eigenvalues --- 0.30658 0.30973 0.33439 0.37073 0.39710 Eigenvalues --- 0.39736 0.40317 0.40462 0.40559 0.40663 Eigenvalues --- 0.41825 0.42022 0.43792 0.45029 0.50381 Eigenvalues --- 0.82435 0.96602 0.97232 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D34 D60 1 -0.65204 -0.64838 0.12816 -0.08721 -0.07781 D58 D6 R1 R7 D65 1 0.07717 0.07699 0.07608 0.07575 -0.07149 RFO step: Lambda0=4.913576600D-02 Lambda=-1.37052118D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03345215 RMS(Int)= 0.00180718 Iteration 2 RMS(Cart)= 0.00285735 RMS(Int)= 0.00041877 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00041877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87155 -0.04495 0.00000 -0.04696 -0.04701 2.82454 R2 2.45396 0.06752 0.00000 0.03343 0.03385 2.48782 R3 2.02201 0.02210 0.00000 0.01250 0.01250 2.03450 R4 4.33142 -0.07686 0.00000 -0.02726 -0.02723 4.30419 R5 2.02201 0.02001 0.00000 0.01309 0.01309 2.03510 R6 2.97900 -0.03315 0.00000 -0.02785 -0.02823 2.95077 R7 2.84613 -0.04799 0.00000 -0.05849 -0.05807 2.78806 R8 4.37133 -0.07512 0.00000 0.22040 0.22011 4.59143 R9 2.02201 0.02207 0.00000 0.01215 0.01215 2.03416 R10 2.94038 -0.03565 0.00000 -0.03542 -0.03489 2.90549 R11 2.02201 0.02154 0.00000 0.01244 0.01244 2.03445 R12 2.02201 0.01650 0.00000 0.01027 0.01027 2.03228 R13 2.89406 -0.03528 0.00000 -0.06632 -0.06673 2.82733 R14 2.91985 -0.03174 0.00000 -0.01551 -0.01561 2.90423 R15 2.02201 0.01720 0.00000 0.00807 0.00807 2.03008 R16 2.91760 -0.03231 0.00000 -0.02870 -0.02855 2.88905 R17 2.02201 0.03345 0.00000 0.01987 0.01987 2.04188 R18 2.02201 0.02968 0.00000 0.01872 0.01872 2.04073 R19 3.08715 -0.03583 0.00000 -0.03870 -0.03862 3.04854 R20 2.02201 0.02899 0.00000 0.01718 0.01718 2.03919 R21 2.02201 0.03426 0.00000 0.01988 0.01988 2.04188 R22 2.37803 -0.07187 0.00000 -0.02043 -0.02043 2.35760 R23 2.67128 -0.02880 0.00000 -0.00978 -0.00997 2.66132 R24 2.37803 -0.07130 0.00000 -0.01973 -0.01973 2.35830 R25 2.67061 -0.02856 0.00000 -0.00288 -0.00286 2.66776 A1 2.06112 -0.01007 0.00000 0.00484 0.00446 2.06558 A2 2.11098 -0.00444 0.00000 -0.00275 -0.00256 2.10842 A3 2.11101 0.01446 0.00000 -0.00212 -0.00194 2.10907 A4 1.96233 -0.00815 0.00000 0.00200 0.00256 1.96490 A5 1.87493 0.00047 0.00000 0.00904 0.00919 1.88412 A6 1.75104 0.01821 0.00000 0.03024 0.02924 1.78028 A7 1.90189 -0.00171 0.00000 -0.02271 -0.02321 1.87868 A8 1.93034 -0.01620 0.00000 -0.01848 -0.01818 1.91216 A9 2.03974 0.00852 0.00000 0.00537 0.00489 2.04463 A10 1.99356 -0.00604 0.00000 -0.03726 -0.03669 1.95687 A11 1.85518 0.00228 0.00000 0.03107 0.02993 1.88511 A12 1.91902 0.01134 0.00000 0.03619 0.03419 1.95322 A13 1.91703 -0.00211 0.00000 -0.00348 -0.00297 1.91406 A14 1.73471 -0.01543 0.00000 -0.05570 -0.05532 1.67940 A15 2.04861 0.00890 0.00000 0.02184 0.02008 2.06869 A16 2.03970 -0.00567 0.00000 0.00193 0.00200 2.04170 A17 2.12170 0.01224 0.00000 -0.00154 -0.00161 2.12009 A18 2.12169 -0.00654 0.00000 -0.00054 -0.00061 2.12108 A19 1.95922 -0.00552 0.00000 -0.03196 -0.03208 1.92714 A20 1.81331 0.00804 0.00000 0.02570 0.02566 1.83896 A21 1.90365 -0.01540 0.00000 -0.03418 -0.03442 1.86923 A22 2.08952 0.00027 0.00000 0.01101 0.01104 2.10057 A23 1.90507 0.00433 0.00000 0.01383 0.01275 1.91782 A24 1.77928 0.00733 0.00000 0.01465 0.01509 1.79436 A25 1.83997 0.00587 0.00000 -0.02176 -0.02228 1.81770 A26 1.94290 -0.00503 0.00000 -0.01922 -0.01851 1.92439 A27 1.91025 -0.01487 0.00000 -0.02661 -0.02634 1.88391 A28 2.06906 0.00232 0.00000 0.02579 0.02516 2.09422 A29 1.78601 0.00643 0.00000 0.01815 0.01787 1.80389 A30 1.90586 0.00430 0.00000 0.02165 0.02048 1.92634 A31 1.83084 0.00091 0.00000 0.00796 0.00785 1.83869 A32 2.00967 -0.00764 0.00000 -0.01461 -0.01464 1.99503 A33 1.87488 0.01276 0.00000 0.01199 0.01227 1.88716 A34 1.90992 0.00320 0.00000 -0.00036 -0.00030 1.90962 A35 1.96869 -0.01068 0.00000 -0.00698 -0.00690 1.96178 A36 1.87224 0.00085 0.00000 0.00158 0.00132 1.87356 A37 1.92408 0.00343 0.00000 0.00664 0.00641 1.93048 A38 1.99852 -0.00226 0.00000 -0.00700 -0.00691 1.99161 A39 1.81180 0.00151 0.00000 0.00507 0.00510 1.81690 A40 1.90109 -0.00136 0.00000 0.00222 0.00259 1.90368 A41 1.91030 -0.00241 0.00000 -0.00614 -0.00641 1.90389 A42 1.91548 0.00113 0.00000 -0.00101 -0.00104 1.91444 A43 2.12784 0.03479 0.00000 0.03723 0.03730 2.16515 A44 2.02747 -0.01731 0.00000 -0.02551 -0.02566 2.00181 A45 2.12787 -0.01748 0.00000 -0.01172 -0.01165 2.11622 A46 2.12959 0.03440 0.00000 0.04185 0.04172 2.17131 A47 2.02405 -0.01652 0.00000 -0.02394 -0.02376 2.00029 A48 2.12954 -0.01788 0.00000 -0.01789 -0.01801 2.11153 A49 1.76251 0.02047 0.00000 0.01631 0.01602 1.77853 D1 -1.08211 -0.00365 0.00000 -0.03862 -0.03884 -1.12095 D2 3.10877 0.00304 0.00000 -0.01767 -0.01767 3.09110 D3 0.96911 -0.01567 0.00000 -0.04228 -0.04230 0.92681 D4 2.07280 0.00038 0.00000 -0.03613 -0.03626 2.03654 D5 -0.01951 0.00707 0.00000 -0.01518 -0.01510 -0.03461 D6 -2.15917 -0.01165 0.00000 -0.03979 -0.03972 -2.19890 D7 0.08877 0.00167 0.00000 0.00478 0.00491 0.09369 D8 -3.06726 0.00407 0.00000 -0.00723 -0.00718 -3.07444 D9 -3.06613 -0.00251 0.00000 0.00229 0.00234 -3.06380 D10 0.06102 -0.00011 0.00000 -0.00973 -0.00976 0.05126 D11 -1.37205 0.00759 0.00000 -0.00141 -0.00124 -1.37329 D12 0.91036 0.01024 0.00000 0.01030 0.00993 0.92030 D13 2.79753 0.01629 0.00000 0.02541 0.02467 2.82220 D14 0.70455 0.00198 0.00000 -0.00392 -0.00351 0.70104 D15 2.98696 0.00463 0.00000 0.00779 0.00766 2.99462 D16 -1.40906 0.01068 0.00000 0.02289 0.02240 -1.38666 D17 2.96952 -0.00049 0.00000 -0.02853 -0.02753 2.94199 D18 -1.03125 0.00216 0.00000 -0.01683 -0.01635 -1.04761 D19 0.85591 0.00821 0.00000 -0.00172 -0.00161 0.85430 D20 -1.15170 0.00668 0.00000 0.02266 0.02319 -1.12852 D21 2.98073 0.00746 0.00000 0.01967 0.01986 3.00058 D22 0.89274 0.00629 0.00000 0.02134 0.02151 0.91424 D23 0.92304 0.00026 0.00000 0.03330 0.03378 0.95681 D24 -1.22772 0.00103 0.00000 0.03030 0.03045 -1.19727 D25 2.96747 -0.00013 0.00000 0.03198 0.03210 2.99957 D26 3.11225 -0.00952 0.00000 -0.01029 -0.00992 3.10233 D27 0.96149 -0.00875 0.00000 -0.01328 -0.01325 0.94824 D28 -1.12650 -0.00991 0.00000 -0.01161 -0.01160 -1.13810 D29 0.92816 0.00234 0.00000 -0.01861 -0.01878 0.90938 D30 -2.19900 -0.00023 0.00000 -0.00658 -0.00667 -2.20567 D31 3.04486 -0.00242 0.00000 -0.02404 -0.02466 3.02020 D32 -0.08229 -0.00499 0.00000 -0.01201 -0.01255 -0.09484 D33 -1.00415 0.01770 0.00000 0.04835 0.04892 -0.95523 D34 2.15189 0.01513 0.00000 0.06037 0.06102 2.21291 D35 -0.85724 -0.00895 0.00000 -0.00185 -0.00229 -0.85953 D36 1.40785 -0.00510 0.00000 0.00179 0.00118 1.40903 D37 -2.76684 -0.01285 0.00000 -0.00118 -0.00190 -2.76874 D38 -2.93940 -0.00634 0.00000 -0.01440 -0.01416 -2.95357 D39 -0.67432 -0.00249 0.00000 -0.01076 -0.01069 -0.68501 D40 1.43418 -0.01024 0.00000 -0.01373 -0.01377 1.42042 D41 1.18444 -0.00726 0.00000 -0.00768 -0.00694 1.17750 D42 -2.83366 -0.00341 0.00000 -0.00404 -0.00347 -2.83713 D43 -0.72516 -0.01116 0.00000 -0.00701 -0.00655 -0.73171 D44 2.77191 -0.01095 0.00000 -0.04633 -0.04691 2.72500 D45 -1.41090 -0.01076 0.00000 -0.04973 -0.05038 -1.46128 D46 0.67320 -0.00532 0.00000 -0.04827 -0.04918 0.62402 D47 0.67468 -0.00067 0.00000 0.01023 0.01037 0.68505 D48 2.77505 -0.00048 0.00000 0.00683 0.00690 2.78195 D49 -1.42403 0.00496 0.00000 0.00829 0.00810 -1.41594 D50 -1.38880 0.00820 0.00000 0.04198 0.04232 -1.34648 D51 0.71157 0.00838 0.00000 0.03858 0.03886 0.75042 D52 2.79567 0.01382 0.00000 0.04004 0.04005 2.83572 D53 -0.01923 -0.00027 0.00000 0.00485 0.00496 -0.01427 D54 -2.20808 -0.00023 0.00000 0.03087 0.03133 -2.17675 D55 1.97826 -0.01189 0.00000 -0.02506 -0.02510 1.95316 D56 2.18320 -0.00044 0.00000 -0.00782 -0.00774 2.17546 D57 -0.00565 -0.00041 0.00000 0.01820 0.01863 0.01297 D58 -2.10249 -0.01207 0.00000 -0.03773 -0.03780 -2.14029 D59 -1.99760 0.01107 0.00000 0.02794 0.02794 -1.96966 D60 2.09674 0.01110 0.00000 0.05397 0.05430 2.15104 D61 -0.00010 -0.00055 0.00000 -0.00197 -0.00213 -0.00223 D62 1.05015 -0.00520 0.00000 -0.02248 -0.02228 1.02787 D63 -2.09059 -0.00372 0.00000 -0.02050 -0.02016 -2.11075 D64 -1.09617 0.00869 0.00000 0.03002 0.03037 -1.06580 D65 2.04627 0.01017 0.00000 0.03199 0.03249 2.07876 D66 2.96026 0.00165 0.00000 0.00076 0.00050 2.96076 D67 -0.18048 0.00313 0.00000 0.00274 0.00262 -0.17786 D68 -1.01737 0.00394 0.00000 -0.01254 -0.01284 -1.03021 D69 2.12579 0.00203 0.00000 -0.02526 -0.02568 2.10011 D70 -2.96275 -0.00009 0.00000 0.01342 0.01388 -2.94888 D71 0.18041 -0.00201 0.00000 0.00070 0.00104 0.18145 D72 1.11348 -0.00894 0.00000 -0.03935 -0.03950 1.07399 D73 -2.02654 -0.01085 0.00000 -0.05207 -0.05233 -2.07887 D74 0.35914 -0.00002 0.00000 0.02162 0.02146 0.38060 D75 2.56570 -0.00147 0.00000 0.01892 0.01898 2.58469 D76 -1.62319 -0.00237 0.00000 0.01535 0.01544 -1.60775 D77 -1.64976 -0.00313 0.00000 0.00842 0.00820 -1.64157 D78 0.55679 -0.00458 0.00000 0.00572 0.00572 0.56252 D79 2.65109 -0.00547 0.00000 0.00215 0.00218 2.65327 D80 2.52911 -0.00117 0.00000 0.01207 0.01188 2.54098 D81 -1.54752 -0.00262 0.00000 0.00936 0.00940 -1.53812 D82 0.54677 -0.00352 0.00000 0.00579 0.00586 0.55263 D83 0.27972 -0.00121 0.00000 -0.00078 -0.00055 0.27917 D84 -2.86102 0.00024 0.00000 0.00117 0.00147 -2.85954 D85 -0.27909 0.00060 0.00000 -0.00121 -0.00156 -0.28065 D86 2.86407 -0.00136 0.00000 -0.01399 -0.01397 2.85010 Item Value Threshold Converged? Maximum Force 0.076865 0.000450 NO RMS Force 0.018880 0.000300 NO Maximum Displacement 0.156186 0.001800 NO RMS Displacement 0.033992 0.001200 NO Predicted change in Energy=-2.485410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992532 -0.727830 0.056713 2 6 0 0.488081 -0.911436 -0.033515 3 6 0 -0.483740 1.593151 0.219474 4 6 0 -1.461602 0.488567 0.239777 5 1 0 -1.657874 -1.571496 -0.011435 6 1 0 -2.514228 0.670916 0.373056 7 6 0 1.389692 0.130750 -1.847011 8 1 0 1.224333 -0.452250 -2.735452 9 6 0 0.909092 1.545563 -1.770778 10 1 0 0.385275 1.980253 -2.601873 11 1 0 -1.028573 2.520703 0.258281 12 1 0 0.686541 -1.965448 -0.130687 13 6 0 0.656447 1.368629 1.226217 14 1 0 1.486920 1.949892 0.852107 15 1 0 0.426532 1.678965 2.234694 16 6 0 0.982306 -0.210687 1.271443 17 1 0 2.033097 -0.348234 1.474805 18 1 0 0.396729 -0.669952 2.054829 19 6 0 2.897843 0.268638 -1.585500 20 6 0 2.183436 2.335826 -1.472735 21 8 0 2.205593 3.537207 -1.135699 22 8 0 3.661690 -0.695424 -1.376689 23 8 0 3.377669 1.592663 -1.592977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494680 0.000000 3 C 2.381662 2.698407 0.000000 4 C 1.316496 2.415774 1.475376 0.000000 5 H 1.076613 2.245282 3.383327 2.084584 0.000000 6 H 2.090961 3.418040 2.235394 1.076585 2.430964 7 C 3.168014 2.277679 3.149401 3.551421 3.943937 8 H 3.575838 2.837848 3.979041 4.117204 4.120691 9 C 3.481984 3.038450 2.429681 3.283255 4.404618 10 H 4.037344 3.868966 2.977421 3.702844 4.847654 11 H 3.254980 3.763637 1.076429 2.077843 4.149079 12 H 2.094303 1.076927 3.762420 3.282370 2.380273 13 C 2.912389 2.610357 1.537520 2.496739 3.941091 14 H 3.735041 3.157404 2.100236 3.347268 4.799543 15 H 3.542599 3.443652 2.212933 2.993626 4.467140 16 C 2.375498 1.561480 2.551423 2.743351 3.235448 17 H 3.362961 2.231434 3.417500 3.799797 4.162757 18 H 2.434310 2.104244 3.043911 2.844289 3.050184 19 C 4.338759 3.099707 4.055536 4.731254 5.159296 20 C 4.670328 3.935770 3.244836 4.430729 5.670822 21 O 5.462636 4.894393 3.584461 4.963312 6.503015 22 O 4.870059 3.452907 4.996989 5.501174 5.561401 23 O 5.215824 4.129425 4.265614 5.291178 6.153850 6 7 8 9 10 6 H 0.000000 7 C 4.523391 0.000000 8 H 4.990106 1.075434 0.000000 9 C 4.132814 1.496156 2.240809 0.000000 10 H 4.355649 2.235919 2.576613 1.074272 0.000000 11 H 2.375301 3.999017 4.782935 2.970274 3.235975 12 H 4.177211 2.798970 3.060031 3.881575 4.665414 13 C 3.356764 3.393335 4.396920 3.012825 3.886115 14 H 4.227819 3.256374 4.325484 2.716044 3.625538 15 H 3.623524 4.470455 5.466344 4.036641 4.846118 16 C 3.716190 3.163431 4.021459 3.513528 4.489904 17 H 4.788599 3.417288 4.288494 3.922201 4.975588 18 H 3.619386 4.105053 4.866119 4.450427 5.358041 19 C 5.769599 1.536854 2.154694 2.370653 3.205564 20 C 5.314782 2.373283 3.207444 1.528822 2.152851 21 O 5.724393 3.574299 4.408837 2.459855 2.808439 22 O 6.562808 2.462872 2.801086 3.571291 4.404001 23 O 6.279279 2.480680 3.181788 2.475420 3.181592 11 12 13 14 15 11 H 0.000000 12 H 4.818554 0.000000 13 C 2.259085 3.599745 0.000000 14 H 2.646915 4.115384 1.080514 0.000000 15 H 2.594621 4.352515 1.079906 1.763341 0.000000 16 C 3.539861 2.265532 1.613216 2.258003 2.192606 17 H 4.368587 2.646923 2.214629 2.442836 2.695927 18 H 3.929294 2.557105 2.215822 3.081987 2.355983 19 C 4.887542 3.463738 3.760264 3.280129 4.763432 20 C 3.653436 4.747920 3.248308 2.457431 4.154901 21 O 3.665555 5.796274 3.561072 2.643376 4.240009 22 O 5.917361 3.466553 4.479611 4.085933 5.398709 23 O 4.868612 4.694743 3.924677 3.111427 4.834017 16 17 18 19 20 16 C 0.000000 17 H 1.079091 0.000000 18 H 1.080518 1.765681 0.000000 19 C 3.472917 3.239411 4.515365 0.000000 20 C 3.931660 3.989332 4.966964 2.190059 0.000000 21 O 4.619250 4.684138 5.581367 3.371213 1.247959 22 O 3.798245 3.302101 4.736659 1.247589 3.373860 23 O 4.146653 3.871206 5.226081 1.408308 1.411716 21 22 23 21 O 0.000000 22 O 4.482573 0.000000 23 O 2.316057 2.315769 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 2.581273 0.687323 -0.684039 2 6 0 1.389694 1.338886 -0.059802 3 6 0 1.523556 -1.356181 -0.069515 4 6 0 2.673463 -0.625027 -0.635077 5 1 0 3.352163 1.277807 -1.148964 6 1 0 3.538381 -1.142244 -1.013812 7 6 0 -0.558907 0.772651 -1.094284 8 1 0 -0.678689 1.335542 -2.002780 9 6 0 -0.571641 -0.723148 -1.124394 10 1 0 -0.688971 -1.240446 -2.058576 11 1 0 1.696636 -2.409175 -0.210744 12 1 0 1.509184 2.405349 -0.150076 13 6 0 1.160129 -0.854010 1.337508 14 1 0 0.119635 -1.111780 1.473297 15 1 0 1.745419 -1.293775 2.131383 16 6 0 1.409661 0.739176 1.381784 17 1 0 0.697506 1.189017 2.056259 18 1 0 2.413774 0.929900 1.732356 19 6 0 -1.700482 1.103576 -0.120007 20 6 0 -1.708484 -1.085927 -0.168739 21 8 0 -1.935669 -2.238845 0.251461 22 8 0 -1.918813 2.242837 0.339225 23 8 0 -2.507343 0.005495 0.235695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362786 0.7162967 0.5695282 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 454.8378389331 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) = 0.934332579280E-01 A.U. after 15 cycles Convg = 0.5964D-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 0.057343842 -0.040786800 -0.029624996 2 6 -0.027052894 0.040574162 0.020916071 3 6 0.005993081 -0.036714879 0.024015741 4 6 0.025104532 0.067150478 -0.012015275 5 1 -0.005138057 -0.017526620 -0.004597724 6 1 -0.015701027 0.010198127 -0.002238579 7 6 -0.000952343 0.053853832 0.053526852 8 1 -0.016051443 -0.018009754 -0.001077222 9 6 0.034019800 -0.048631808 0.036654007 10 1 -0.023648020 0.004871185 -0.000139935 11 1 0.008460565 0.025778371 -0.011987410 12 1 0.022657410 -0.010799792 -0.012225773 13 6 -0.019992463 -0.060137287 -0.051980791 14 1 0.025757188 0.009475052 -0.004206262 15 1 -0.011541415 0.008499618 0.019876057 16 6 -0.009360819 0.046491363 -0.060812481 17 1 0.023229426 -0.003040484 -0.000542789 18 1 -0.011596495 -0.008428204 0.023713515 19 6 0.008917975 -0.069546638 0.009571558 20 6 -0.035600483 0.057654714 0.016061648 21 8 0.017908616 -0.050358495 -0.015352331 22 8 -0.017441652 0.052328502 -0.009715073 23 8 -0.035315324 -0.012894642 0.012181192 ------------------------------------------------------------------- Cartesian Forces: Max 0.069546638 RMS 0.030230906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065974749 RMS 0.015345109 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 --- -0.05383 -0.00570 0.00062 0.00376 0.00637 Eigenvalues --- 0.00753 0.01054 0.01215 0.01625 0.01768 Eigenvalues --- 0.01854 0.02067 0.02312 0.02703 0.02849 Eigenvalues --- 0.02940 0.03223 0.03289 0.03396 0.03625 Eigenvalues --- 0.03796 0.03958 0.04055 0.04191 0.04478 Eigenvalues --- 0.05095 0.05678 0.06142 0.06421 0.06709 Eigenvalues --- 0.07989 0.10304 0.10726 0.11018 0.11312 Eigenvalues --- 0.12631 0.13614 0.15423 0.16321 0.17706 Eigenvalues --- 0.18952 0.24155 0.25102 0.26693 0.29181 Eigenvalues --- 0.30646 0.30972 0.33438 0.37068 0.39710 Eigenvalues --- 0.39736 0.40317 0.40463 0.40558 0.40664 Eigenvalues --- 0.41825 0.42014 0.43792 0.45023 0.50386 Eigenvalues --- 0.82194 0.96602 0.97253 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.68685 -0.59615 0.12984 -0.09644 -0.08536 R7 R1 D6 D58 D46 1 0.08312 0.08080 0.08025 0.07877 0.07595 RFO step: Lambda0=2.998416751D-02 Lambda=-1.12019793D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03948471 RMS(Int)= 0.00117617 Iteration 2 RMS(Cart)= 0.00160702 RMS(Int)= 0.00046284 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00046284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82454 -0.03676 0.00000 -0.04423 -0.04428 2.78026 R2 2.48782 0.05390 0.00000 0.03410 0.03463 2.52244 R3 2.03450 0.01720 0.00000 0.01117 0.01117 2.04567 R4 4.30419 -0.06597 0.00000 -0.09032 -0.09022 4.21397 R5 2.03510 0.01585 0.00000 0.01239 0.01239 2.04748 R6 2.95077 -0.02669 0.00000 -0.02425 -0.02471 2.92606 R7 2.78806 -0.03854 0.00000 -0.05537 -0.05485 2.73320 R8 4.59143 -0.06156 0.00000 0.20765 0.20726 4.79869 R9 2.03416 0.01750 0.00000 0.01118 0.01118 2.04533 R10 2.90549 -0.02750 0.00000 -0.03046 -0.02989 2.87560 R11 2.03445 0.01680 0.00000 0.01113 0.01113 2.04558 R12 2.03228 0.01312 0.00000 0.00981 0.00981 2.04208 R13 2.82733 -0.02896 0.00000 -0.05953 -0.05999 2.76734 R14 2.90423 -0.02451 0.00000 -0.01165 -0.01178 2.89246 R15 2.03008 0.01361 0.00000 0.00709 0.00709 2.03717 R16 2.88905 -0.02480 0.00000 -0.02585 -0.02568 2.86338 R17 2.04188 0.02635 0.00000 0.01827 0.01827 2.06014 R18 2.04073 0.02346 0.00000 0.01746 0.01746 2.05819 R19 3.04854 -0.02971 0.00000 -0.03716 -0.03715 3.01139 R20 2.03919 0.02291 0.00000 0.01596 0.01596 2.05514 R21 2.04188 0.02706 0.00000 0.01823 0.01823 2.06011 R22 2.35760 -0.05274 0.00000 -0.01656 -0.01656 2.34104 R23 2.66132 -0.02109 0.00000 -0.00824 -0.00843 2.65289 R24 2.35830 -0.05231 0.00000 -0.01591 -0.01591 2.34239 R25 2.66776 -0.02090 0.00000 -0.00005 0.00001 2.66777 A1 2.06558 -0.00819 0.00000 0.00455 0.00416 2.06974 A2 2.10842 -0.00319 0.00000 -0.00159 -0.00140 2.10702 A3 2.10907 0.01133 0.00000 -0.00301 -0.00282 2.10625 A4 1.96490 -0.00813 0.00000 0.00301 0.00350 1.96840 A5 1.88412 0.00143 0.00000 0.00992 0.01022 1.89434 A6 1.78028 0.01628 0.00000 0.02952 0.02841 1.80869 A7 1.87868 -0.00253 0.00000 -0.02579 -0.02639 1.85229 A8 1.91216 -0.01341 0.00000 -0.01413 -0.01372 1.89844 A9 2.04463 0.00666 0.00000 0.00114 0.00066 2.04529 A10 1.95687 -0.00672 0.00000 -0.04542 -0.04477 1.91210 A11 1.88511 0.00278 0.00000 0.03140 0.03028 1.91539 A12 1.95322 0.00981 0.00000 0.03522 0.03287 1.98608 A13 1.91406 -0.00204 0.00000 0.00186 0.00232 1.91638 A14 1.67940 -0.01318 0.00000 -0.05598 -0.05551 1.62388 A15 2.06869 0.00659 0.00000 0.01741 0.01561 2.08429 A16 2.04170 -0.00429 0.00000 0.00194 0.00208 2.04377 A17 2.12009 0.00942 0.00000 -0.00241 -0.00251 2.11758 A18 2.12108 -0.00510 0.00000 0.00020 0.00010 2.12119 A19 1.92714 -0.00624 0.00000 -0.03625 -0.03639 1.89075 A20 1.83896 0.00718 0.00000 0.03288 0.03285 1.87182 A21 1.86923 -0.01382 0.00000 -0.03479 -0.03510 1.83413 A22 2.10057 0.00088 0.00000 0.00881 0.00888 2.10945 A23 1.91782 0.00382 0.00000 0.01300 0.01187 1.92969 A24 1.79436 0.00682 0.00000 0.01380 0.01432 1.80868 A25 1.81770 0.00432 0.00000 -0.02700 -0.02764 1.79006 A26 1.92439 -0.00511 0.00000 -0.01624 -0.01548 1.90891 A27 1.88391 -0.01301 0.00000 -0.02507 -0.02469 1.85921 A28 2.09422 0.00269 0.00000 0.02514 0.02445 2.11867 A29 1.80389 0.00592 0.00000 0.01742 0.01706 1.82095 A30 1.92634 0.00369 0.00000 0.02033 0.01917 1.94551 A31 1.83869 0.00138 0.00000 0.00988 0.00972 1.84841 A32 1.99503 -0.00672 0.00000 -0.01622 -0.01625 1.97878 A33 1.88716 0.01069 0.00000 0.01161 0.01198 1.89914 A34 1.90962 0.00211 0.00000 -0.00169 -0.00160 1.90801 A35 1.96178 -0.00885 0.00000 -0.00716 -0.00711 1.95468 A36 1.87356 0.00096 0.00000 0.00312 0.00282 1.87638 A37 1.93048 0.00309 0.00000 0.00631 0.00611 1.93659 A38 1.99161 -0.00201 0.00000 -0.00815 -0.00805 1.98356 A39 1.81690 0.00132 0.00000 0.00591 0.00592 1.82282 A40 1.90368 -0.00074 0.00000 0.00362 0.00398 1.90766 A41 1.90389 -0.00228 0.00000 -0.00638 -0.00666 1.89723 A42 1.91444 0.00061 0.00000 -0.00157 -0.00159 1.91284 A43 2.16515 0.02949 0.00000 0.03584 0.03593 2.20108 A44 2.00181 -0.01500 0.00000 -0.02454 -0.02473 1.97708 A45 2.11622 -0.01450 0.00000 -0.01130 -0.01121 2.10501 A46 2.17131 0.02925 0.00000 0.04124 0.04110 2.21241 A47 2.00029 -0.01430 0.00000 -0.02293 -0.02273 1.97757 A48 2.11153 -0.01496 0.00000 -0.01844 -0.01858 2.09295 A49 1.77853 0.01694 0.00000 0.01577 0.01551 1.79404 D1 -1.12095 -0.00437 0.00000 -0.04488 -0.04516 -1.16611 D2 3.09110 0.00267 0.00000 -0.02125 -0.02124 3.06986 D3 0.92681 -0.01440 0.00000 -0.04305 -0.04301 0.88380 D4 2.03654 -0.00128 0.00000 -0.04118 -0.04139 1.99515 D5 -0.03461 0.00575 0.00000 -0.01755 -0.01747 -0.05207 D6 -2.19890 -0.01131 0.00000 -0.03935 -0.03923 -2.23812 D7 0.09369 0.00135 0.00000 0.00357 0.00370 0.09739 D8 -3.07444 0.00292 0.00000 -0.00795 -0.00792 -3.08236 D9 -3.06380 -0.00188 0.00000 -0.00011 -0.00006 -3.06386 D10 0.05126 -0.00030 0.00000 -0.01163 -0.01168 0.03958 D11 -1.37329 0.00694 0.00000 0.00030 0.00048 -1.37281 D12 0.92030 0.00903 0.00000 0.01063 0.01017 0.93047 D13 2.82220 0.01419 0.00000 0.02608 0.02519 2.84739 D14 0.70104 0.00226 0.00000 -0.00243 -0.00194 0.69909 D15 2.99462 0.00435 0.00000 0.00789 0.00774 3.00237 D16 -1.38666 0.00951 0.00000 0.02334 0.02276 -1.36390 D17 2.94199 -0.00032 0.00000 -0.02890 -0.02783 2.91416 D18 -1.04761 0.00177 0.00000 -0.01857 -0.01814 -1.06575 D19 0.85430 0.00693 0.00000 -0.00312 -0.00313 0.85117 D20 -1.12852 0.00755 0.00000 0.02418 0.02465 -1.10386 D21 3.00058 0.00760 0.00000 0.02051 0.02063 3.02121 D22 0.91424 0.00707 0.00000 0.02297 0.02307 0.93731 D23 0.95681 0.00083 0.00000 0.03695 0.03746 0.99427 D24 -1.19727 0.00088 0.00000 0.03329 0.03343 -1.16384 D25 2.99957 0.00035 0.00000 0.03574 0.03587 3.03544 D26 3.10233 -0.00884 0.00000 -0.00900 -0.00855 3.09378 D27 0.94824 -0.00878 0.00000 -0.01266 -0.01258 0.93566 D28 -1.13810 -0.00931 0.00000 -0.01020 -0.01013 -1.14824 D29 0.90938 0.00241 0.00000 -0.02083 -0.02105 0.88833 D30 -2.20567 0.00060 0.00000 -0.00927 -0.00936 -2.21503 D31 3.02020 -0.00246 0.00000 -0.02580 -0.02656 2.99364 D32 -0.09484 -0.00427 0.00000 -0.01423 -0.01488 -0.10972 D33 -0.95523 0.01663 0.00000 0.05225 0.05283 -0.90240 D34 2.21291 0.01482 0.00000 0.06381 0.06452 2.27743 D35 -0.85953 -0.00806 0.00000 -0.00562 -0.00614 -0.86567 D36 1.40903 -0.00499 0.00000 -0.00346 -0.00414 1.40488 D37 -2.76874 -0.01159 0.00000 -0.00387 -0.00474 -2.77347 D38 -2.95357 -0.00584 0.00000 -0.01701 -0.01681 -2.97038 D39 -0.68501 -0.00276 0.00000 -0.01485 -0.01482 -0.69983 D40 1.42042 -0.00936 0.00000 -0.01526 -0.01542 1.40500 D41 1.17750 -0.00591 0.00000 -0.00928 -0.00826 1.16924 D42 -2.83713 -0.00284 0.00000 -0.00712 -0.00626 -2.84339 D43 -0.73171 -0.00944 0.00000 -0.00753 -0.00686 -0.73856 D44 2.72500 -0.01109 0.00000 -0.04991 -0.05046 2.67454 D45 -1.46128 -0.01143 0.00000 -0.05468 -0.05531 -1.51659 D46 0.62402 -0.00693 0.00000 -0.05279 -0.05371 0.57031 D47 0.68505 -0.00005 0.00000 0.01809 0.01832 0.70337 D48 2.78195 -0.00039 0.00000 0.01332 0.01347 2.79543 D49 -1.41594 0.00411 0.00000 0.01520 0.01508 -1.40086 D50 -1.34648 0.00853 0.00000 0.04604 0.04626 -1.30022 D51 0.75042 0.00820 0.00000 0.04128 0.04141 0.79183 D52 2.83572 0.01269 0.00000 0.04316 0.04301 2.87873 D53 -0.01427 -0.00001 0.00000 0.00729 0.00737 -0.00690 D54 -2.17675 0.00126 0.00000 0.03510 0.03562 -2.14113 D55 1.95316 -0.01046 0.00000 -0.02344 -0.02345 1.92971 D56 2.17546 -0.00141 0.00000 -0.00612 -0.00605 2.16941 D57 0.01297 -0.00014 0.00000 0.02170 0.02221 0.03518 D58 -2.14029 -0.01186 0.00000 -0.03684 -0.03687 -2.17716 D59 -1.96966 0.00994 0.00000 0.02836 0.02826 -1.94140 D60 2.15104 0.01121 0.00000 0.05618 0.05651 2.20755 D61 -0.00223 -0.00051 0.00000 -0.00236 -0.00256 -0.00479 D62 1.02787 -0.00464 0.00000 -0.02829 -0.02811 0.99976 D63 -2.11075 -0.00318 0.00000 -0.02700 -0.02666 -2.13741 D64 -1.06580 0.00894 0.00000 0.02870 0.02905 -1.03675 D65 2.07876 0.01040 0.00000 0.02999 0.03050 2.10926 D66 2.96076 0.00117 0.00000 0.00130 0.00106 2.96182 D67 -0.17786 0.00263 0.00000 0.00259 0.00251 -0.17535 D68 -1.03021 0.00300 0.00000 -0.01722 -0.01758 -1.04779 D69 2.10011 0.00088 0.00000 -0.03055 -0.03102 2.06910 D70 -2.94888 0.00045 0.00000 0.01465 0.01512 -2.93376 D71 0.18145 -0.00167 0.00000 0.00132 0.00168 0.18313 D72 1.07399 -0.00913 0.00000 -0.04056 -0.04063 1.03336 D73 -2.07887 -0.01125 0.00000 -0.05389 -0.05407 -2.13294 D74 0.38060 -0.00013 0.00000 0.02253 0.02232 0.40293 D75 2.58469 -0.00106 0.00000 0.01915 0.01921 2.60390 D76 -1.60775 -0.00211 0.00000 0.01560 0.01567 -1.59207 D77 -1.64157 -0.00341 0.00000 0.00735 0.00709 -1.63448 D78 0.56252 -0.00434 0.00000 0.00398 0.00398 0.56649 D79 2.65327 -0.00539 0.00000 0.00042 0.00044 2.65371 D80 2.54098 -0.00132 0.00000 0.01171 0.01150 2.55248 D81 -1.53812 -0.00225 0.00000 0.00833 0.00838 -1.52974 D82 0.55263 -0.00330 0.00000 0.00478 0.00485 0.55748 D83 0.27917 -0.00108 0.00000 -0.00036 -0.00016 0.27901 D84 -2.85954 0.00025 0.00000 0.00080 0.00111 -2.85843 D85 -0.28065 0.00057 0.00000 -0.00183 -0.00219 -0.28284 D86 2.85010 -0.00115 0.00000 -0.01423 -0.01418 2.83591 Item Value Threshold Converged? Maximum Force 0.065975 0.000450 NO RMS Force 0.015345 0.000300 NO Maximum Displacement 0.191589 0.001800 NO RMS Displacement 0.039858 0.001200 NO Predicted change in Energy=-2.597405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972488 -0.719483 0.024682 2 6 0 0.487583 -0.881625 -0.055788 3 6 0 -0.528286 1.597294 0.285137 4 6 0 -1.468177 0.498387 0.254524 5 1 0 -1.630379 -1.572538 -0.081771 6 1 0 -2.531666 0.659438 0.376214 7 6 0 1.373337 0.139805 -1.829130 8 1 0 1.201892 -0.478769 -2.698453 9 6 0 0.922874 1.532859 -1.797729 10 1 0 0.382721 1.967080 -2.623456 11 1 0 -1.064861 2.536234 0.329240 12 1 0 0.711237 -1.935325 -0.172521 13 6 0 0.654447 1.367858 1.214700 14 1 0 1.471796 1.966072 0.811496 15 1 0 0.460559 1.669276 2.243192 16 6 0 1.003184 -0.187014 1.228434 17 1 0 2.070283 -0.314609 1.395023 18 1 0 0.447452 -0.662798 2.036673 19 6 0 2.870408 0.237900 -1.525882 20 6 0 2.174125 2.324521 -1.475900 21 8 0 2.232868 3.518852 -1.149438 22 8 0 3.628225 -0.709523 -1.275304 23 8 0 3.355593 1.555072 -1.546896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471248 0.000000 3 C 2.373312 2.700603 0.000000 4 C 1.334820 2.413653 1.446350 0.000000 5 H 1.082522 2.227958 3.375954 2.104314 0.000000 6 H 2.110932 3.417215 2.213911 1.082476 2.450262 7 C 3.110931 2.229938 3.195398 3.541807 3.873976 8 H 3.493041 2.766985 4.025588 4.099289 4.008130 9 C 3.462171 3.008915 2.539359 3.316474 4.371167 10 H 4.008348 3.836540 3.070275 3.723661 4.800170 11 H 3.271236 3.773604 1.082344 2.078717 4.167823 12 H 2.086166 1.083481 3.771639 3.294717 2.371289 13 C 2.901734 2.588853 1.521705 2.486654 3.942993 14 H 3.715617 3.135321 2.100804 3.332830 4.789904 15 H 3.561121 3.434114 2.194761 3.007624 4.504091 16 C 2.373989 1.548405 2.533567 2.743337 3.251456 17 H 3.361579 2.220653 3.411712 3.805575 4.178301 18 H 2.463241 2.104255 3.021252 2.862524 3.103678 19 C 4.253079 3.015355 4.083976 4.696915 5.061642 20 C 4.628054 3.891082 3.306529 4.426680 5.621825 21 O 5.442091 4.858630 3.657098 4.979162 6.479726 22 O 4.780860 3.373496 5.003295 5.456439 5.460973 23 O 5.135732 4.048010 4.294490 5.256467 6.065348 6 7 8 9 10 6 H 0.000000 7 C 4.514710 0.000000 8 H 4.968757 1.080625 0.000000 9 C 4.174056 1.464412 2.221667 0.000000 10 H 4.381963 2.225132 2.580474 1.078026 0.000000 11 H 2.382454 4.043049 4.836873 3.079262 3.337341 12 H 4.189310 2.736584 2.956793 3.835934 4.619932 13 C 3.369901 3.360033 4.361478 3.028862 3.894142 14 H 4.233730 3.212141 4.286005 2.701304 3.603468 15 H 3.668622 4.444801 5.439074 4.069568 4.876372 16 C 3.733352 3.097180 3.942721 3.481677 4.456698 17 H 4.812969 3.329773 4.187792 3.863075 4.919568 18 H 3.657947 4.055351 4.798382 4.444050 5.351380 19 C 5.742653 1.530621 2.161592 2.354508 3.222316 20 C 5.324218 2.353512 3.209098 1.515233 2.157262 21 O 5.762348 3.552286 4.409460 2.465874 2.829094 22 O 6.522716 2.472367 2.822356 3.552482 4.417581 23 O 6.257822 2.451933 3.178211 2.445717 3.188527 11 12 13 14 15 11 H 0.000000 12 H 4.837471 0.000000 13 C 2.259461 3.583103 0.000000 14 H 2.644293 4.094831 1.090180 0.000000 15 H 2.596485 4.346453 1.089147 1.777763 0.000000 16 C 3.535737 2.259314 1.593560 2.242591 2.184030 17 H 4.369477 2.632664 2.206310 2.429032 2.691914 18 H 3.928897 2.563093 2.200467 3.075923 2.341238 19 C 4.920382 3.349105 3.701091 3.225838 4.697034 20 C 3.714080 4.688830 3.234804 2.419490 4.146963 21 O 3.745270 5.746109 3.564735 2.614501 4.251111 22 O 5.927441 3.350752 4.399885 4.020414 5.298359 23 O 4.901325 4.589597 3.867512 3.046248 4.770643 16 17 18 19 20 16 C 0.000000 17 H 1.087535 0.000000 18 H 1.090165 1.779475 0.000000 19 C 3.354599 3.078498 4.401565 0.000000 20 C 3.871994 3.901025 4.923784 2.200295 0.000000 21 O 4.571634 4.603927 5.552046 3.363453 1.239538 22 O 3.665046 3.116695 4.592243 1.238824 3.370470 23 O 4.033752 3.715188 5.120372 1.403849 1.411722 21 22 23 21 O 0.000000 22 O 4.454438 0.000000 23 O 2.296718 2.297059 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 2.539306 0.695425 -0.688325 2 6 0 1.352518 1.318253 -0.081537 3 6 0 1.588592 -1.371097 -0.011392 4 6 0 2.682566 -0.628591 -0.597764 5 1 0 3.289814 1.299729 -1.181689 6 1 0 3.564223 -1.126768 -0.980199 7 6 0 -0.543191 0.743024 -1.105266 8 1 0 -0.631694 1.327271 -2.010016 9 6 0 -0.586561 -0.720104 -1.148609 10 1 0 -0.675066 -1.251829 -2.082191 11 1 0 1.761534 -2.432790 -0.131254 12 1 0 1.436527 2.393445 -0.185636 13 6 0 1.137090 -0.835094 1.339324 14 1 0 0.088293 -1.116163 1.436879 15 1 0 1.699519 -1.245328 2.176953 16 6 0 1.335404 0.745978 1.357130 17 1 0 0.579528 1.195883 1.996638 18 1 0 2.327284 0.969481 1.750423 19 6 0 -1.655251 1.107773 -0.118817 20 6 0 -1.701117 -1.090846 -0.191403 21 8 0 -1.958870 -2.222173 0.244620 22 8 0 -1.864978 2.229706 0.362812 23 8 0 -2.468163 0.017310 0.228824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443922 0.7286233 0.5790416 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 456.6778008032 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) = 0.671204917819E-01 A.U. after 16 cycles Convg = 0.7434D-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 0.047138072 -0.033014434 -0.025336729 2 6 -0.027113619 0.026606144 0.022592865 3 6 -0.004278654 -0.029952928 0.029600678 4 6 0.019366282 0.054075164 -0.009192023 5 1 -0.003981171 -0.012542072 -0.006472135 6 1 -0.012209559 0.007617832 -0.004309500 7 6 0.001897748 0.044238762 0.036463236 8 1 -0.015920927 -0.016908800 0.002489037 9 6 0.032918749 -0.039393551 0.021427692 10 1 -0.023065466 0.003952459 0.003466490 11 1 0.009826274 0.021662980 -0.010876504 12 1 0.021328401 -0.006762743 -0.011068539 13 6 -0.012948194 -0.048120898 -0.044883884 14 1 0.020201967 0.007617648 -0.002119335 15 1 -0.008764490 0.007193484 0.015278212 16 6 -0.007169023 0.039433066 -0.048525800 17 1 0.017884164 -0.002369949 -0.001432279 18 1 -0.006926109 -0.006962245 0.019152766 19 6 0.003708756 -0.054592204 0.009745271 20 6 -0.029280628 0.045082178 0.012922243 21 8 0.013807950 -0.035487494 -0.011313113 22 8 -0.010257082 0.037510230 -0.008725735 23 8 -0.026163441 -0.008882630 0.011117087 ------------------------------------------------------------------- Cartesian Forces: Max 0.054592204 RMS 0.024257786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052250467 RMS 0.012099518 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 --- -0.07008 -0.00098 0.00063 0.00377 0.00651 Eigenvalues --- 0.00752 0.01054 0.01230 0.01653 0.01766 Eigenvalues --- 0.01853 0.02063 0.02309 0.02717 0.02849 Eigenvalues --- 0.02951 0.03228 0.03287 0.03392 0.03629 Eigenvalues --- 0.03819 0.03953 0.04048 0.04289 0.04466 Eigenvalues --- 0.05090 0.05687 0.06148 0.06450 0.06708 Eigenvalues --- 0.07980 0.10229 0.10715 0.11019 0.11308 Eigenvalues --- 0.12610 0.13605 0.15402 0.16365 0.17790 Eigenvalues --- 0.18960 0.24133 0.25100 0.26682 0.29172 Eigenvalues --- 0.30623 0.30967 0.33435 0.37076 0.39710 Eigenvalues --- 0.39736 0.40317 0.40459 0.40557 0.40665 Eigenvalues --- 0.41824 0.42008 0.43791 0.45005 0.50397 Eigenvalues --- 0.81864 0.96602 0.97285 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.71821 0.52824 -0.12544 0.10879 0.09543 D46 R7 R1 D6 D33 1 -0.08956 -0.08943 -0.08655 -0.08564 0.08396 RFO step: Lambda0=1.016716543D-02 Lambda=-8.90878408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04199687 RMS(Int)= 0.00136166 Iteration 2 RMS(Cart)= 0.00155070 RMS(Int)= 0.00067393 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00067393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78026 -0.02954 0.00000 -0.06646 -0.06565 2.71460 R2 2.52244 0.04437 0.00000 0.03568 0.03628 2.55873 R3 2.04567 0.01294 0.00000 0.01159 0.01159 2.05726 R4 4.21397 -0.05225 0.00000 0.16284 0.16242 4.37639 R5 2.04748 0.01217 0.00000 0.01040 0.01040 2.05788 R6 2.92606 -0.02011 0.00000 -0.04363 -0.04352 2.88254 R7 2.73320 -0.02991 0.00000 -0.04713 -0.04732 2.68588 R8 4.79869 -0.04573 0.00000 -0.08479 -0.08460 4.71409 R9 2.04533 0.01348 0.00000 0.01329 0.01329 2.05863 R10 2.87560 -0.01959 0.00000 -0.02009 -0.02041 2.85519 R11 2.04558 0.01264 0.00000 0.01147 0.01147 2.05706 R12 2.04208 0.01020 0.00000 0.00712 0.00712 2.04921 R13 2.76734 -0.02182 0.00000 -0.06416 -0.06446 2.70288 R14 2.89246 -0.01776 0.00000 -0.02822 -0.02799 2.86446 R15 2.03717 0.01049 0.00000 0.00977 0.00977 2.04694 R16 2.86338 -0.01751 0.00000 -0.01406 -0.01422 2.84916 R17 2.06014 0.02011 0.00000 0.01871 0.01871 2.07885 R18 2.05819 0.01798 0.00000 0.01808 0.01808 2.07627 R19 3.01139 -0.02289 0.00000 -0.04686 -0.04700 2.96439 R20 2.05514 0.01761 0.00000 0.01762 0.01762 2.07276 R21 2.06011 0.02077 0.00000 0.02111 0.02111 2.08122 R22 2.34104 -0.03673 0.00000 -0.01538 -0.01538 2.32566 R23 2.65289 -0.01420 0.00000 0.00027 0.00030 2.65319 R24 2.34239 -0.03652 0.00000 -0.01558 -0.01558 2.32681 R25 2.66777 -0.01427 0.00000 -0.00708 -0.00734 2.66043 A1 2.06974 -0.00660 0.00000 -0.00456 -0.00456 2.06518 A2 2.10702 -0.00193 0.00000 0.00621 0.00612 2.11314 A3 2.10625 0.00849 0.00000 -0.00129 -0.00139 2.10486 A4 1.96840 -0.00797 0.00000 -0.07407 -0.07350 1.89490 A5 1.89434 0.00224 0.00000 0.04206 0.03934 1.93368 A6 1.80869 0.01453 0.00000 0.05903 0.05718 1.86588 A7 1.85229 -0.00321 0.00000 -0.01880 -0.01773 1.83456 A8 1.89844 -0.01103 0.00000 -0.03320 -0.03251 1.86593 A9 2.04529 0.00503 0.00000 0.02017 0.01733 2.06262 A10 1.91210 -0.00711 0.00000 -0.02645 -0.02684 1.88527 A11 1.91539 0.00307 0.00000 0.02707 0.02708 1.94247 A12 1.98608 0.00838 0.00000 0.02803 0.02675 2.01283 A13 1.91638 -0.00184 0.00000 -0.03272 -0.03313 1.88325 A14 1.62388 -0.01120 0.00000 -0.00286 -0.00149 1.62239 A15 2.08429 0.00441 0.00000 -0.00753 -0.00852 2.07578 A16 2.04377 -0.00308 0.00000 0.00733 0.00633 2.05011 A17 2.11758 0.00685 0.00000 -0.00471 -0.00424 2.11334 A18 2.12119 -0.00373 0.00000 -0.00294 -0.00246 2.11872 A19 1.89075 -0.00688 0.00000 -0.04104 -0.04007 1.85068 A20 1.87182 0.00630 0.00000 -0.01702 -0.01781 1.85401 A21 1.83413 -0.01206 0.00000 -0.03262 -0.03186 1.80227 A22 2.10945 0.00157 0.00000 0.03428 0.03307 2.14252 A23 1.92969 0.00346 0.00000 0.02725 0.02492 1.95461 A24 1.80868 0.00588 0.00000 0.02143 0.02091 1.82960 A25 1.79006 0.00290 0.00000 0.02748 0.02726 1.81732 A26 1.90891 -0.00520 0.00000 -0.05611 -0.05581 1.85310 A27 1.85921 -0.01102 0.00000 -0.03117 -0.03163 1.82758 A28 2.11867 0.00298 0.00000 0.02183 0.02150 2.14017 A29 1.82095 0.00513 0.00000 0.01536 0.01597 1.83691 A30 1.94551 0.00323 0.00000 0.01747 0.01543 1.96094 A31 1.84841 0.00166 0.00000 0.01017 0.01054 1.85895 A32 1.97878 -0.00584 0.00000 -0.01615 -0.01610 1.96268 A33 1.89914 0.00874 0.00000 0.01735 0.01661 1.91574 A34 1.90801 0.00117 0.00000 -0.00694 -0.00704 1.90097 A35 1.95468 -0.00702 0.00000 -0.00950 -0.00919 1.94549 A36 1.87638 0.00098 0.00000 0.00453 0.00458 1.88096 A37 1.93659 0.00283 0.00000 0.00934 0.00960 1.94619 A38 1.98356 -0.00176 0.00000 -0.00217 -0.00246 1.98110 A39 1.82282 0.00100 0.00000 -0.00205 -0.00198 1.82085 A40 1.90766 -0.00028 0.00000 0.00322 0.00335 1.91100 A41 1.89723 -0.00203 0.00000 -0.00348 -0.00378 1.89345 A42 1.91284 0.00020 0.00000 -0.00549 -0.00546 1.90739 A43 2.20108 0.02400 0.00000 0.04725 0.04709 2.24817 A44 1.97708 -0.01240 0.00000 -0.02616 -0.02588 1.95121 A45 2.10501 -0.01161 0.00000 -0.02113 -0.02129 2.08372 A46 2.21241 0.02398 0.00000 0.04275 0.04285 2.25526 A47 1.97757 -0.01196 0.00000 -0.02659 -0.02680 1.95076 A48 2.09295 -0.01206 0.00000 -0.01625 -0.01615 2.07680 A49 1.79404 0.01367 0.00000 0.02033 0.01996 1.81401 D1 -1.16611 -0.00492 0.00000 -0.00898 -0.00811 -1.17421 D2 3.06986 0.00233 0.00000 0.03113 0.03295 3.10281 D3 0.88380 -0.01327 0.00000 -0.04953 -0.05067 0.83313 D4 1.99515 -0.00282 0.00000 -0.02942 -0.02892 1.96623 D5 -0.05207 0.00444 0.00000 0.01069 0.01214 -0.03994 D6 -2.23812 -0.01117 0.00000 -0.06998 -0.07149 -2.30961 D7 0.09739 0.00102 0.00000 -0.00022 -0.00020 0.09719 D8 -3.08236 0.00188 0.00000 -0.00973 -0.00987 -3.09223 D9 -3.06386 -0.00120 0.00000 0.02030 0.02060 -3.04326 D10 0.03958 -0.00035 0.00000 0.01079 0.01093 0.05051 D11 -1.37281 0.00629 0.00000 0.03295 0.03338 -1.33942 D12 0.93047 0.00794 0.00000 0.03490 0.03511 0.96558 D13 2.84739 0.01189 0.00000 0.03818 0.03850 2.88589 D14 0.69909 0.00252 0.00000 0.03084 0.03134 0.73043 D15 3.00237 0.00416 0.00000 0.03278 0.03307 3.03543 D16 -1.36390 0.00811 0.00000 0.03607 0.03646 -1.32744 D17 2.91416 -0.00019 0.00000 0.02295 0.02229 2.93645 D18 -1.06575 0.00145 0.00000 0.02490 0.02402 -1.04173 D19 0.85117 0.00540 0.00000 0.02818 0.02740 0.87858 D20 -1.10386 0.00811 0.00000 0.05316 0.05426 -1.04960 D21 3.02121 0.00758 0.00000 0.04323 0.04412 3.06533 D22 0.93731 0.00765 0.00000 0.05243 0.05335 0.99066 D23 0.99427 0.00135 0.00000 -0.01707 -0.01716 0.97711 D24 -1.16384 0.00083 0.00000 -0.02699 -0.02730 -1.19115 D25 3.03544 0.00090 0.00000 -0.01779 -0.01808 3.01737 D26 3.09378 -0.00815 0.00000 -0.05425 -0.05431 3.03947 D27 0.93566 -0.00867 0.00000 -0.06418 -0.06445 0.87121 D28 -1.14824 -0.00860 0.00000 -0.05498 -0.05522 -1.20346 D29 0.88833 0.00254 0.00000 0.05879 0.05902 0.94735 D30 -2.21503 0.00144 0.00000 0.06837 0.06876 -2.14627 D31 2.99364 -0.00226 0.00000 0.01878 0.01801 3.01165 D32 -0.10972 -0.00336 0.00000 0.02836 0.02775 -0.08196 D33 -0.90240 0.01573 0.00000 0.06327 0.06334 -0.83906 D34 2.27743 0.01463 0.00000 0.07285 0.07309 2.35051 D35 -0.86567 -0.00725 0.00000 -0.01866 -0.01762 -0.88329 D36 1.40488 -0.00482 0.00000 -0.00738 -0.00740 1.39748 D37 -2.77347 -0.01027 0.00000 -0.03570 -0.03441 -2.80788 D38 -2.97038 -0.00543 0.00000 -0.01496 -0.01472 -2.98510 D39 -0.69983 -0.00300 0.00000 -0.00367 -0.00450 -0.70433 D40 1.40500 -0.00845 0.00000 -0.03200 -0.03150 1.37350 D41 1.16924 -0.00457 0.00000 0.00433 0.00443 1.17367 D42 -2.84339 -0.00214 0.00000 0.01562 0.01465 -2.82874 D43 -0.73856 -0.00759 0.00000 -0.01271 -0.01235 -0.75092 D44 2.67454 -0.01095 0.00000 -0.03710 -0.03718 2.63736 D45 -1.51659 -0.01178 0.00000 -0.04823 -0.04821 -1.56480 D46 0.57031 -0.00823 0.00000 -0.04083 -0.04139 0.52892 D47 0.70337 0.00057 0.00000 -0.01289 -0.01270 0.69067 D48 2.79543 -0.00026 0.00000 -0.02402 -0.02373 2.77169 D49 -1.40086 0.00329 0.00000 -0.01662 -0.01692 -1.41778 D50 -1.30022 0.00859 0.00000 0.03035 0.03003 -1.27019 D51 0.79183 0.00776 0.00000 0.01922 0.01900 0.81083 D52 2.87873 0.01131 0.00000 0.02662 0.02582 2.90455 D53 -0.00690 0.00017 0.00000 -0.01686 -0.01650 -0.02341 D54 -2.14113 0.00270 0.00000 0.02042 0.02086 -2.12027 D55 1.92971 -0.00903 0.00000 -0.03566 -0.03536 1.89435 D56 2.16941 -0.00235 0.00000 -0.06356 -0.06417 2.10524 D57 0.03518 0.00019 0.00000 -0.02628 -0.02681 0.00837 D58 -2.17716 -0.01154 0.00000 -0.08237 -0.08303 -2.26019 D59 -1.94140 0.00871 0.00000 0.01678 0.01702 -1.92438 D60 2.20755 0.01125 0.00000 0.05406 0.05439 2.26194 D61 -0.00479 -0.00048 0.00000 -0.00203 -0.00184 -0.00662 D62 0.99976 -0.00402 0.00000 0.02430 0.02476 1.02453 D63 -2.13741 -0.00257 0.00000 0.03466 0.03521 -2.10220 D64 -1.03675 0.00907 0.00000 0.07728 0.07758 -0.95917 D65 2.10926 0.01052 0.00000 0.08764 0.08802 2.19728 D66 2.96182 0.00072 0.00000 0.00177 0.00112 2.96293 D67 -0.17535 0.00217 0.00000 0.01213 0.01156 -0.16380 D68 -1.04779 0.00202 0.00000 0.02165 0.02140 -1.02639 D69 2.06910 -0.00013 0.00000 0.01693 0.01641 2.08550 D70 -2.93376 0.00082 0.00000 -0.00340 -0.00301 -2.93677 D71 0.18313 -0.00133 0.00000 -0.00812 -0.00800 0.17513 D72 1.03336 -0.00927 0.00000 -0.05579 -0.05617 0.97719 D73 -2.13294 -0.01142 0.00000 -0.06050 -0.06116 -2.19411 D74 0.40293 -0.00024 0.00000 -0.01951 -0.01924 0.38369 D75 2.60390 -0.00069 0.00000 -0.01330 -0.01301 2.59089 D76 -1.59207 -0.00182 0.00000 -0.02013 -0.01990 -1.61198 D77 -1.63448 -0.00362 0.00000 -0.03726 -0.03716 -1.67163 D78 0.56649 -0.00407 0.00000 -0.03105 -0.03092 0.53557 D79 2.65371 -0.00520 0.00000 -0.03788 -0.03782 2.61588 D80 2.55248 -0.00150 0.00000 -0.02595 -0.02597 2.52651 D81 -1.52974 -0.00194 0.00000 -0.01974 -0.01974 -1.54948 D82 0.55748 -0.00307 0.00000 -0.02657 -0.02663 0.53084 D83 0.27901 -0.00091 0.00000 -0.01429 -0.01379 0.26523 D84 -2.85843 0.00035 0.00000 -0.00476 -0.00464 -2.86307 D85 -0.28284 0.00053 0.00000 0.01325 0.01303 -0.26981 D86 2.83591 -0.00089 0.00000 0.00984 0.00956 2.84547 Item Value Threshold Converged? Maximum Force 0.052250 0.000450 NO RMS Force 0.012100 0.000300 NO Maximum Displacement 0.226811 0.001800 NO RMS Displacement 0.042214 0.001200 NO Predicted change in Energy=-2.998971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947317 -0.730884 0.011007 2 6 0 0.478262 -0.907708 0.013310 3 6 0 -0.507843 1.585477 0.275268 4 6 0 -1.440446 0.515299 0.203932 5 1 0 -1.617930 -1.574581 -0.142685 6 1 0 -2.513047 0.693438 0.256192 7 6 0 1.356667 0.158469 -1.845452 8 1 0 1.145607 -0.488651 -2.689607 9 6 0 0.906667 1.514477 -1.778289 10 1 0 0.320692 1.974902 -2.564386 11 1 0 -1.013612 2.550005 0.300324 12 1 0 0.737733 -1.957797 -0.112664 13 6 0 0.671929 1.354759 1.190544 14 1 0 1.506611 1.941025 0.778506 15 1 0 0.476412 1.687676 2.219192 16 6 0 1.014121 -0.175370 1.239401 17 1 0 2.092975 -0.304538 1.389368 18 1 0 0.472618 -0.627482 2.085160 19 6 0 2.839632 0.226240 -1.539033 20 6 0 2.130988 2.321656 -1.428027 21 8 0 2.212602 3.497573 -1.072157 22 8 0 3.623549 -0.695271 -1.313462 23 8 0 3.305856 1.550250 -1.509396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436505 0.000000 3 C 2.372446 2.693881 0.000000 4 C 1.354020 2.396399 1.421309 0.000000 5 H 1.088654 2.205238 3.375343 2.125851 0.000000 6 H 2.130803 3.401558 2.194753 1.088548 2.470678 7 C 3.089617 2.315885 3.163890 3.485849 3.840717 8 H 3.425248 2.815443 3.978240 4.008510 3.911929 9 C 3.417672 3.043080 2.494590 3.230557 4.311736 10 H 3.944842 3.870244 2.983582 3.591049 4.713992 11 H 3.294288 3.776751 1.089379 2.081228 4.192096 12 H 2.088062 1.088982 3.775810 3.310726 2.386819 13 C 2.891915 2.557762 1.510901 2.477949 3.949935 14 H 3.708087 3.123828 2.106582 3.323850 4.792790 15 H 3.571067 3.406162 2.181294 3.018293 4.539499 16 C 2.380081 1.525373 2.519228 2.752112 3.285672 17 H 3.365267 2.205594 3.402591 3.816079 4.210820 18 H 2.515753 2.090722 3.022284 2.916296 3.198543 19 C 4.202344 3.044942 4.042871 4.630395 5.006257 20 C 4.567798 3.903556 3.225927 4.322194 5.557621 21 O 5.388708 4.857229 3.587825 4.885399 6.423678 22 O 4.759023 3.420275 4.979385 5.423284 5.442151 23 O 5.060106 4.044190 4.210768 5.151116 5.989669 6 7 8 9 10 6 H 0.000000 7 C 4.435965 0.000000 8 H 4.843637 1.084393 0.000000 9 C 4.062962 1.430303 2.213620 0.000000 10 H 4.198558 2.211230 2.601012 1.083194 0.000000 11 H 2.386859 3.992746 4.778635 3.013375 3.212114 12 H 4.211018 2.804321 2.994226 3.854806 4.653063 13 C 3.384441 3.334254 4.321818 2.982379 3.821969 14 H 4.241101 3.175711 4.249877 2.660653 3.547179 15 H 3.711974 4.431101 5.411149 4.024298 4.794724 16 C 3.763302 3.121715 3.943671 3.460286 4.424174 17 H 4.847214 3.349714 4.191592 3.840597 4.895815 18 H 3.742212 4.104750 4.823960 4.438764 5.330457 19 C 5.665005 1.515808 2.169012 2.335198 3.233300 20 C 5.201418 2.335208 3.234253 1.507708 2.165346 21 O 5.653268 3.532736 4.432224 2.477248 2.850368 22 O 6.484608 2.480048 2.841947 3.532774 4.427584 23 O 6.140933 2.418538 3.196356 2.414475 3.194455 11 12 13 14 15 11 H 0.000000 12 H 4.853664 0.000000 13 C 2.249923 3.560296 0.000000 14 H 2.636483 4.072612 1.100081 0.000000 15 H 2.577953 4.335356 1.098716 1.789155 0.000000 16 C 3.524378 2.254221 1.568687 2.221283 2.172570 17 H 4.357214 2.612670 2.193665 2.399901 2.696442 18 H 3.935854 2.582721 2.183883 3.061653 2.319038 19 C 4.861133 3.350004 3.663753 3.176227 4.673849 20 C 3.595532 4.688823 3.149708 2.324546 4.054844 21 O 3.631810 5.732096 3.476369 2.519170 4.138003 22 O 5.885523 3.371027 4.380038 3.975903 5.297410 23 O 4.788779 4.566454 3.776965 2.936746 4.682628 16 17 18 19 20 16 C 0.000000 17 H 1.096859 0.000000 18 H 1.101335 1.792757 0.000000 19 C 3.348653 3.068347 4.412071 0.000000 20 C 3.820694 3.851760 4.877509 2.214784 0.000000 21 O 4.502241 4.530945 5.478346 3.363444 1.231294 22 O 3.687346 3.130594 4.635040 1.230687 3.367894 23 O 3.973122 3.648856 5.068588 1.404010 1.407836 21 22 23 21 O 0.000000 22 O 4.430456 0.000000 23 O 2.275621 2.276330 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 2.510358 0.718133 -0.672140 2 6 0 1.394232 1.332873 -0.008886 3 6 0 1.559104 -1.355923 -0.022599 4 6 0 2.622601 -0.630397 -0.624850 5 1 0 3.249070 1.317476 -1.201536 6 1 0 3.474238 -1.139536 -1.072542 7 6 0 -0.546267 0.734194 -1.122156 8 1 0 -0.576241 1.341814 -2.019825 9 6 0 -0.563570 -0.695638 -1.154524 10 1 0 -0.600088 -1.258408 -2.079329 11 1 0 1.688578 -2.429604 -0.153717 12 1 0 1.445440 2.417559 -0.090844 13 6 0 1.098212 -0.833584 1.318133 14 1 0 0.033755 -1.096662 1.407010 15 1 0 1.647789 -1.284775 2.155730 16 6 0 1.313456 0.718822 1.385093 17 1 0 0.538220 1.168888 2.017193 18 1 0 2.302781 0.915459 1.827257 19 6 0 -1.639808 1.113326 -0.143330 20 6 0 -1.652188 -1.100859 -0.193331 21 8 0 -1.912783 -2.214274 0.263265 22 8 0 -1.891412 2.215409 0.343185 23 8 0 -2.418346 0.004127 0.223818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456554 0.7451070 0.5915316 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 458.6844773994 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) = 0.360426589369E-01 A.U. after 16 cycles Convg = 0.5373D-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 0.039231506 -0.033282242 -0.018550626 2 6 -0.032801136 0.008657283 0.025732106 3 6 -0.016028907 -0.020685273 0.031115917 4 6 0.012906975 0.049044549 -0.006525427 5 1 -0.002633312 -0.007514431 -0.007802914 6 1 -0.007972116 0.005229175 -0.006871639 7 6 0.005982392 0.038550025 0.015082563 8 1 -0.016066944 -0.015737633 0.006990342 9 6 0.028056919 -0.029574644 0.003461693 10 1 -0.022349905 0.002422194 0.007952612 11 1 0.010914225 0.016095595 -0.009305464 12 1 0.019675245 -0.002551334 -0.010277902 13 6 -0.005484651 -0.033871255 -0.035805147 14 1 0.014748516 0.005182368 0.001460418 15 1 -0.006916895 0.006256617 0.009949238 16 6 -0.001014672 0.029685695 -0.036104769 17 1 0.012416679 -0.002225670 -0.001493253 18 1 -0.003040323 -0.004712682 0.014471653 19 6 0.002284614 -0.039862515 0.010033913 20 6 -0.021077279 0.031819549 0.012502651 21 8 0.009910307 -0.020396962 -0.009230856 22 8 -0.004957100 0.023288649 -0.006130530 23 8 -0.015784140 -0.005817057 0.009345425 ------------------------------------------------------------------- Cartesian Forces: Max 0.049044549 RMS 0.019113174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041314332 RMS 0.008935517 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 --- -0.08411 -0.00743 0.00075 0.00381 0.00677 Eigenvalues --- 0.00754 0.01061 0.01286 0.01687 0.01764 Eigenvalues --- 0.01857 0.02078 0.02302 0.02700 0.02836 Eigenvalues --- 0.02949 0.03227 0.03277 0.03397 0.03627 Eigenvalues --- 0.03842 0.03940 0.04038 0.04434 0.04458 Eigenvalues --- 0.05094 0.05685 0.06143 0.06484 0.06710 Eigenvalues --- 0.07959 0.10208 0.10704 0.11035 0.11301 Eigenvalues --- 0.12590 0.13593 0.15374 0.16488 0.17855 Eigenvalues --- 0.19053 0.24071 0.25095 0.26675 0.29173 Eigenvalues --- 0.30561 0.30954 0.33431 0.37103 0.39710 Eigenvalues --- 0.39736 0.40317 0.40459 0.40556 0.40669 Eigenvalues --- 0.41823 0.41985 0.43792 0.44989 0.50413 Eigenvalues --- 0.81208 0.96601 0.97317 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.61958 -0.60284 0.13189 -0.11654 -0.10694 D6 D58 R1 R7 D73 1 0.10471 0.10260 0.10227 0.09820 0.09265 RFO step: Lambda0=2.450441184D-04 Lambda=-6.49370203D-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)= 0.04537489 RMS(Int)= 0.00230186 Iteration 2 RMS(Cart)= 0.00364297 RMS(Int)= 0.00048344 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00048343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71460 -0.02277 0.00000 -0.04552 -0.04484 2.66976 R2 2.55873 0.04131 0.00000 0.03265 0.03292 2.59165 R3 2.05726 0.00855 0.00000 0.00602 0.00602 2.06328 R4 4.37639 -0.03336 0.00000 0.08387 0.08374 4.46013 R5 2.05788 0.00834 0.00000 0.00584 0.00584 2.06371 R6 2.88254 -0.01072 0.00000 -0.02121 -0.02107 2.86147 R7 2.68588 -0.02331 0.00000 -0.02719 -0.02757 2.65832 R8 4.71409 -0.02946 0.00000 -0.22702 -0.22699 4.48710 R9 2.05863 0.00897 0.00000 0.00833 0.00833 2.06696 R10 2.85519 -0.01095 0.00000 -0.00542 -0.00565 2.84954 R11 2.05706 0.00838 0.00000 0.00640 0.00640 2.06346 R12 2.04921 0.00708 0.00000 0.00385 0.00385 2.05305 R13 2.70288 -0.01448 0.00000 -0.02831 -0.02841 2.67447 R14 2.86446 -0.00885 0.00000 -0.01387 -0.01372 2.85074 R15 2.04694 0.00735 0.00000 0.00700 0.00700 2.05394 R16 2.84916 -0.00830 0.00000 0.00390 0.00377 2.85293 R17 2.07885 0.01341 0.00000 0.01043 0.01043 2.08929 R18 2.07627 0.01244 0.00000 0.01121 0.01121 2.08748 R19 2.96439 -0.01278 0.00000 -0.02112 -0.02127 2.94312 R20 2.07276 0.01227 0.00000 0.01103 0.01103 2.08379 R21 2.08122 0.01454 0.00000 0.01392 0.01392 2.09514 R22 2.32566 -0.02172 0.00000 -0.00874 -0.00874 2.31692 R23 2.65319 -0.00727 0.00000 0.00477 0.00483 2.65803 R24 2.32681 -0.02149 0.00000 -0.00884 -0.00884 2.31797 R25 2.66043 -0.00748 0.00000 -0.00503 -0.00517 2.65526 A1 2.06518 -0.00530 0.00000 -0.00784 -0.00739 2.05779 A2 2.11314 -0.00061 0.00000 0.00744 0.00716 2.12030 A3 2.10486 0.00591 0.00000 0.00039 0.00010 2.10496 A4 1.89490 -0.00841 0.00000 -0.07813 -0.07756 1.81734 A5 1.93368 0.00223 0.00000 0.03423 0.03220 1.96587 A6 1.86588 0.01246 0.00000 0.04614 0.04471 1.91058 A7 1.83456 -0.00289 0.00000 -0.00452 -0.00366 1.83090 A8 1.86593 -0.00868 0.00000 -0.02310 -0.02278 1.84314 A9 2.06262 0.00309 0.00000 0.01099 0.00915 2.07178 A10 1.88527 -0.00744 0.00000 -0.02279 -0.02363 1.86163 A11 1.94247 0.00313 0.00000 0.01590 0.01584 1.95832 A12 2.01283 0.00709 0.00000 0.01404 0.01358 2.02641 A13 1.88325 -0.00209 0.00000 -0.03396 -0.03406 1.84919 A14 1.62239 -0.00804 0.00000 0.03007 0.03106 1.65346 A15 2.07578 0.00256 0.00000 -0.01120 -0.01117 2.06461 A16 2.05011 -0.00214 0.00000 0.00613 0.00549 2.05560 A17 2.11334 0.00438 0.00000 -0.00473 -0.00441 2.10893 A18 2.11872 -0.00225 0.00000 -0.00152 -0.00121 2.11751 A19 1.85068 -0.00746 0.00000 -0.03530 -0.03488 1.81581 A20 1.85401 0.00508 0.00000 -0.01632 -0.01679 1.83721 A21 1.80227 -0.00979 0.00000 -0.01603 -0.01539 1.78688 A22 2.14252 0.00218 0.00000 0.02385 0.02303 2.16555 A23 1.95461 0.00309 0.00000 0.02106 0.01988 1.97449 A24 1.82960 0.00455 0.00000 0.01351 0.01304 1.84264 A25 1.81732 0.00246 0.00000 0.03262 0.03237 1.84970 A26 1.85310 -0.00617 0.00000 -0.05179 -0.05147 1.80163 A27 1.82758 -0.00863 0.00000 -0.01466 -0.01510 1.81249 A28 2.14017 0.00334 0.00000 0.01378 0.01381 2.15398 A29 1.83691 0.00385 0.00000 0.00633 0.00671 1.84362 A30 1.96094 0.00274 0.00000 0.00990 0.00890 1.96984 A31 1.85895 0.00198 0.00000 0.01106 0.01149 1.87044 A32 1.96268 -0.00492 0.00000 -0.00989 -0.01006 1.95262 A33 1.91574 0.00678 0.00000 0.01072 0.01030 1.92604 A34 1.90097 0.00020 0.00000 -0.00706 -0.00712 1.89385 A35 1.94549 -0.00536 0.00000 -0.01038 -0.01036 1.93513 A36 1.88096 0.00106 0.00000 0.00492 0.00510 1.88606 A37 1.94619 0.00217 0.00000 0.00535 0.00554 1.95173 A38 1.98110 -0.00107 0.00000 0.00255 0.00220 1.98330 A39 1.82085 0.00043 0.00000 -0.00559 -0.00537 1.81548 A40 1.91100 0.00000 0.00000 0.00042 0.00055 1.91155 A41 1.89345 -0.00131 0.00000 0.00081 0.00056 1.89402 A42 1.90739 -0.00029 0.00000 -0.00407 -0.00405 1.90333 A43 2.24817 0.01733 0.00000 0.03117 0.03104 2.27921 A44 1.95121 -0.00911 0.00000 -0.01666 -0.01641 1.93480 A45 2.08372 -0.00823 0.00000 -0.01451 -0.01464 2.06908 A46 2.25526 0.01726 0.00000 0.02396 0.02405 2.27931 A47 1.95076 -0.00880 0.00000 -0.01602 -0.01620 1.93456 A48 2.07680 -0.00850 0.00000 -0.00785 -0.00777 2.06903 A49 1.81401 0.00970 0.00000 0.01463 0.01449 1.82850 D1 -1.17421 -0.00426 0.00000 0.00519 0.00607 -1.16815 D2 3.10281 0.00283 0.00000 0.03683 0.03833 3.14113 D3 0.83313 -0.01211 0.00000 -0.03650 -0.03726 0.79587 D4 1.96623 -0.00343 0.00000 -0.01104 -0.01052 1.95571 D5 -0.03994 0.00365 0.00000 0.02059 0.02175 -0.01819 D6 -2.30961 -0.01128 0.00000 -0.05274 -0.05385 -2.36346 D7 0.09719 0.00100 0.00000 0.00360 0.00370 0.10089 D8 -3.09223 0.00090 0.00000 0.00079 0.00070 -3.09153 D9 -3.04326 0.00018 0.00000 0.01975 0.02012 -3.02314 D10 0.05051 0.00008 0.00000 0.01694 0.01713 0.06764 D11 -1.33942 0.00584 0.00000 0.02528 0.02582 -1.31361 D12 0.96558 0.00695 0.00000 0.02095 0.02167 0.98724 D13 2.88589 0.00990 0.00000 0.02366 0.02424 2.91013 D14 0.73043 0.00277 0.00000 0.02437 0.02476 0.75519 D15 3.03543 0.00388 0.00000 0.02004 0.02061 3.05604 D16 -1.32744 0.00683 0.00000 0.02275 0.02318 -1.30426 D17 2.93645 -0.00008 0.00000 0.02186 0.02103 2.95748 D18 -1.04173 0.00103 0.00000 0.01754 0.01688 -1.02486 D19 0.87858 0.00398 0.00000 0.02024 0.01945 0.89803 D20 -1.04960 0.00863 0.00000 0.04587 0.04652 -1.00308 D21 3.06533 0.00774 0.00000 0.03908 0.03963 3.10496 D22 0.99066 0.00839 0.00000 0.04623 0.04679 1.03745 D23 0.97711 0.00078 0.00000 -0.03301 -0.03309 0.94402 D24 -1.19115 -0.00011 0.00000 -0.03979 -0.03998 -1.23113 D25 3.01737 0.00054 0.00000 -0.03265 -0.03282 2.98455 D26 3.03947 -0.00771 0.00000 -0.04974 -0.04963 2.98984 D27 0.87121 -0.00860 0.00000 -0.05653 -0.05652 0.81470 D28 -1.20346 -0.00795 0.00000 -0.04938 -0.04935 -1.25281 D29 0.94735 0.00317 0.00000 0.06372 0.06383 1.01118 D30 -2.14627 0.00307 0.00000 0.06664 0.06693 -2.07933 D31 3.01165 -0.00216 0.00000 0.01744 0.01704 3.02868 D32 -0.08196 -0.00225 0.00000 0.02035 0.02014 -0.06182 D33 -0.83906 0.01377 0.00000 0.03449 0.03435 -0.80471 D34 2.35051 0.01367 0.00000 0.03740 0.03745 2.38796 D35 -0.88329 -0.00657 0.00000 -0.02903 -0.02809 -0.91139 D36 1.39748 -0.00470 0.00000 -0.02316 -0.02292 1.37456 D37 -2.80788 -0.00855 0.00000 -0.04278 -0.04178 -2.84966 D38 -2.98510 -0.00491 0.00000 -0.01588 -0.01584 -3.00094 D39 -0.70433 -0.00304 0.00000 -0.01000 -0.01067 -0.71500 D40 1.37350 -0.00690 0.00000 -0.02963 -0.02953 1.34396 D41 1.17367 -0.00383 0.00000 -0.00729 -0.00712 1.16655 D42 -2.82874 -0.00196 0.00000 -0.00141 -0.00195 -2.83069 D43 -0.75092 -0.00581 0.00000 -0.02104 -0.02082 -0.77173 D44 2.63736 -0.00973 0.00000 -0.01546 -0.01531 2.62205 D45 -1.56480 -0.01103 0.00000 -0.02268 -0.02248 -1.58729 D46 0.52892 -0.00826 0.00000 -0.01558 -0.01563 0.51328 D47 0.69067 0.00123 0.00000 -0.00897 -0.00878 0.68189 D48 2.77169 -0.00007 0.00000 -0.01619 -0.01595 2.75574 D49 -1.41778 0.00270 0.00000 -0.00909 -0.00910 -1.42687 D50 -1.27019 0.00793 0.00000 0.01557 0.01541 -1.25478 D51 0.81083 0.00663 0.00000 0.00835 0.00824 0.81908 D52 2.90455 0.00940 0.00000 0.01545 0.01509 2.91965 D53 -0.02341 0.00011 0.00000 -0.00490 -0.00432 -0.02773 D54 -2.12027 0.00410 0.00000 0.02747 0.02788 -2.09239 D55 1.89435 -0.00704 0.00000 -0.00627 -0.00580 1.88855 D56 2.10524 -0.00397 0.00000 -0.05201 -0.05218 2.05306 D57 0.00837 0.00003 0.00000 -0.01964 -0.01998 -0.01160 D58 -2.26019 -0.01111 0.00000 -0.05338 -0.05365 -2.31384 D59 -1.92438 0.00722 0.00000 0.01368 0.01403 -1.91034 D60 2.26194 0.01121 0.00000 0.04606 0.04623 2.30817 D61 -0.00662 0.00007 0.00000 0.01231 0.01256 0.00594 D62 1.02453 -0.00324 0.00000 0.01215 0.01242 1.03695 D63 -2.10220 -0.00245 0.00000 0.01285 0.01317 -2.08904 D64 -0.95917 0.00941 0.00000 0.05277 0.05296 -0.90621 D65 2.19728 0.01021 0.00000 0.05347 0.05371 2.25099 D66 2.96293 0.00025 0.00000 -0.00691 -0.00720 2.95573 D67 -0.16380 0.00105 0.00000 -0.00621 -0.00645 -0.17025 D68 -1.02639 0.00135 0.00000 0.01430 0.01407 -1.01232 D69 2.08550 -0.00037 0.00000 0.01748 0.01716 2.10266 D70 -2.93677 0.00049 0.00000 -0.01843 -0.01827 -2.95504 D71 0.17513 -0.00123 0.00000 -0.01524 -0.01518 0.15995 D72 0.97719 -0.00959 0.00000 -0.05062 -0.05079 0.92640 D73 -2.19411 -0.01131 0.00000 -0.04744 -0.04770 -2.24180 D74 0.38369 -0.00071 0.00000 -0.03015 -0.02963 0.35406 D75 2.59089 -0.00052 0.00000 -0.02260 -0.02226 2.56863 D76 -1.61198 -0.00165 0.00000 -0.02680 -0.02651 -1.63848 D77 -1.67163 -0.00417 0.00000 -0.04426 -0.04397 -1.71560 D78 0.53557 -0.00398 0.00000 -0.03672 -0.03660 0.49897 D79 2.61588 -0.00511 0.00000 -0.04092 -0.04085 2.57504 D80 2.52651 -0.00192 0.00000 -0.03260 -0.03237 2.49414 D81 -1.54948 -0.00173 0.00000 -0.02505 -0.02500 -1.57448 D82 0.53084 -0.00286 0.00000 -0.02925 -0.02925 0.50159 D83 0.26523 -0.00041 0.00000 -0.00105 -0.00088 0.26435 D84 -2.86307 0.00006 0.00000 -0.00087 -0.00068 -2.86375 D85 -0.26981 0.00045 0.00000 0.00964 0.00950 -0.26031 D86 2.84547 -0.00057 0.00000 0.01309 0.01281 2.85828 Item Value Threshold Converged? Maximum Force 0.041314 0.000450 NO RMS Force 0.008936 0.000300 NO Maximum Displacement 0.241423 0.001800 NO RMS Displacement 0.048142 0.001200 NO Predicted change in Energy=-2.402048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919669 -0.739793 -0.013496 2 6 0 0.476766 -0.937869 0.068189 3 6 0 -0.457809 1.580062 0.237187 4 6 0 -1.396594 0.537278 0.136446 5 1 0 -1.602946 -1.569269 -0.206426 6 1 0 -2.469812 0.738432 0.128436 7 6 0 1.327437 0.165242 -1.837078 8 1 0 1.082922 -0.501884 -2.658956 9 6 0 0.864419 1.498601 -1.733396 10 1 0 0.229818 1.971469 -2.478394 11 1 0 -0.933024 2.565221 0.239790 12 1 0 0.761252 -1.984090 -0.062610 13 6 0 0.699825 1.342465 1.173787 14 1 0 1.562377 1.908797 0.776762 15 1 0 0.483609 1.703236 2.195228 16 6 0 1.025521 -0.178222 1.257592 17 1 0 2.109298 -0.315243 1.407889 18 1 0 0.482876 -0.607354 2.123961 19 6 0 2.805741 0.225766 -1.542678 20 6 0 2.079377 2.325412 -1.387755 21 8 0 2.173193 3.493671 -1.025871 22 8 0 3.615981 -0.671623 -1.339121 23 8 0 3.252170 1.558660 -1.492442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412776 0.000000 3 C 2.378631 2.691091 0.000000 4 C 1.371441 2.385413 1.406721 0.000000 5 H 1.091842 2.190726 3.380298 2.144220 0.000000 6 H 2.146681 3.390566 2.183649 1.091936 2.487785 7 C 3.032164 2.360198 3.080810 3.384310 3.775539 8 H 3.326474 2.827513 3.885357 3.878419 3.790528 9 C 3.339376 3.054893 2.374472 3.087496 4.222719 10 H 3.840310 3.874315 2.828499 3.396985 4.588866 11 H 3.314733 3.780026 1.093789 2.082818 4.212115 12 H 2.091932 1.092070 3.778778 3.324638 2.404618 13 C 2.892784 2.544018 1.507909 2.473737 3.960547 14 H 3.714847 3.127960 2.116686 3.323639 4.804463 15 H 3.579950 3.391133 2.176090 3.022120 4.564093 16 C 2.390562 1.514224 2.516557 2.763250 3.314694 17 H 3.372716 2.201731 3.398936 3.825524 4.237846 18 H 2.559959 2.082181 3.038025 2.965266 3.272099 19 C 4.141181 3.061546 3.956361 4.536091 4.944112 20 C 4.503148 3.916266 3.103755 4.195591 5.488495 21 O 5.339749 4.869639 3.489898 4.778559 6.368994 22 O 4.725890 3.450518 4.914325 5.363268 5.415345 23 O 4.987424 4.046121 4.093411 5.030656 5.916918 6 7 8 9 10 6 H 0.000000 7 C 4.314034 0.000000 8 H 4.682933 1.086429 0.000000 9 C 3.893761 1.415268 2.215028 0.000000 10 H 3.950183 2.208735 2.622569 1.086897 0.000000 11 H 2.389828 3.896532 4.676955 2.874359 3.015505 12 H 4.229467 2.844104 3.006895 3.864104 4.665284 13 C 3.391786 3.293184 4.270633 2.916021 3.735637 14 H 4.248367 3.150768 4.224384 2.637479 3.517909 15 H 3.731645 4.397381 5.365150 3.952338 4.688188 16 C 3.785842 3.128274 3.930318 3.432739 4.383139 17 H 4.869854 3.372237 4.198513 3.835026 4.885150 18 H 3.809412 4.123107 4.821564 4.411329 5.281670 19 C 5.557599 1.508549 2.177994 2.329209 3.249373 20 C 5.050986 2.331017 3.256145 1.509704 2.176152 21 O 5.520984 3.528711 4.451979 2.488731 2.864198 22 O 6.417075 2.487114 2.861322 3.526530 4.444095 23 O 6.003423 2.401039 3.211267 2.400629 3.205795 11 12 13 14 15 11 H 0.000000 12 H 4.863974 0.000000 13 C 2.243586 3.549425 0.000000 14 H 2.635575 4.062131 1.105602 0.000000 15 H 2.563904 4.332585 1.104648 1.793890 0.000000 16 C 3.521122 2.252538 1.557431 2.207954 2.170879 17 H 4.349396 2.600893 2.188473 2.375668 2.708694 18 H 3.952228 2.598843 2.179837 3.051439 2.311689 19 C 4.756953 3.354698 3.614012 3.123836 4.641891 20 C 3.432341 4.697368 3.070968 2.264065 3.971315 21 O 3.480302 5.738233 3.411305 2.476774 4.054113 22 O 5.802031 3.391390 4.344562 3.918267 5.286145 23 O 4.640004 4.560720 3.697294 2.850839 4.613539 16 17 18 19 20 16 C 0.000000 17 H 1.102695 0.000000 18 H 1.108699 1.800926 0.000000 19 C 3.342738 3.079540 4.419732 0.000000 20 C 3.791656 3.845722 4.845831 2.227133 0.000000 21 O 4.473718 4.520520 5.440315 3.368443 1.226617 22 O 3.700924 3.153278 4.670483 1.226063 3.368344 23 O 3.941752 3.637250 5.043706 1.406567 1.405102 21 22 23 21 O 0.000000 22 O 4.419212 0.000000 23 O 2.264099 2.264957 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 2.484656 0.700882 -0.671169 2 6 0 1.443700 1.337363 0.041037 3 6 0 1.473087 -1.352751 -0.025255 4 6 0 2.532351 -0.669564 -0.649819 5 1 0 3.221863 1.274006 -1.237009 6 1 0 3.342434 -1.209141 -1.144738 7 6 0 -0.512406 0.727582 -1.130438 8 1 0 -0.484898 1.341079 -2.026648 9 6 0 -0.516243 -0.687660 -1.138063 10 1 0 -0.502322 -1.281342 -2.048389 11 1 0 1.544257 -2.436050 -0.158566 12 1 0 1.487870 2.425989 -0.033517 13 6 0 1.045181 -0.824872 1.320862 14 1 0 -0.032810 -1.044820 1.430016 15 1 0 1.588808 -1.316268 2.147449 16 6 0 1.310954 0.707040 1.411419 17 1 0 0.538782 1.178392 2.041905 18 1 0 2.304586 0.865134 1.877162 19 6 0 -1.603559 1.130423 -0.169801 20 6 0 -1.615805 -1.096603 -0.187834 21 8 0 -1.900023 -2.194831 0.278755 22 8 0 -1.880018 2.224224 0.310199 23 8 0 -2.377469 0.017105 0.204384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433600 0.7665386 0.6063403 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 460.7802261423 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) = 0.124153672604E-01 A.U. after 15 cycles Convg = 0.8116D-08 -V/T = 1.0003 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 0.022043484 -0.020619606 -0.012779111 2 6 -0.023552534 0.001737147 0.021318430 3 6 -0.013587089 -0.010163413 0.026595286 4 6 0.007951772 0.029595024 -0.006790788 5 1 -0.001698223 -0.004694226 -0.007395467 6 1 -0.005258063 0.003594686 -0.007477947 7 6 0.007751015 0.026511332 0.009545377 8 1 -0.014424281 -0.013488458 0.008503153 9 6 0.021277303 -0.016336382 -0.001041588 10 1 -0.019342966 0.000747267 0.009433128 11 1 0.011198538 0.012555462 -0.007863248 12 1 0.017873202 -0.000626497 -0.008731099 13 6 -0.002071098 -0.026826322 -0.028695501 14 1 0.011273859 0.003797804 0.003576195 15 1 -0.005829306 0.005147201 0.006643606 16 6 0.000841095 0.023703487 -0.028231245 17 1 0.008846220 -0.002258334 -0.001695592 18 1 -0.000926145 -0.002982971 0.011337751 19 6 0.000146917 -0.028875166 0.007645033 20 6 -0.017664386 0.020942557 0.009040709 21 8 0.007561528 -0.011846419 -0.007519045 22 8 -0.002089576 0.015143872 -0.004621401 23 8 -0.010321265 -0.004758046 0.009203365 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595024 RMS 0.013895459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027384373 RMS 0.006666897 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 --- -0.08378 -0.00068 0.00084 0.00380 0.00673 Eigenvalues --- 0.00755 0.01062 0.01245 0.01599 0.01766 Eigenvalues --- 0.01847 0.02071 0.02294 0.02660 0.02820 Eigenvalues --- 0.02967 0.03215 0.03264 0.03387 0.03628 Eigenvalues --- 0.03808 0.03921 0.04028 0.04234 0.04446 Eigenvalues --- 0.05079 0.05654 0.06127 0.06390 0.06708 Eigenvalues --- 0.07945 0.10196 0.10697 0.11028 0.11289 Eigenvalues --- 0.12564 0.13583 0.15349 0.16436 0.18040 Eigenvalues --- 0.19018 0.24152 0.25091 0.26746 0.29189 Eigenvalues --- 0.30542 0.30937 0.33429 0.37378 0.39710 Eigenvalues --- 0.39736 0.40317 0.40456 0.40558 0.40675 Eigenvalues --- 0.41823 0.42122 0.43793 0.45076 0.50417 Eigenvalues --- 0.81155 0.96600 0.97347 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.64680 0.58457 -0.13095 0.11516 0.10475 D6 D58 R1 R7 D46 1 -0.10282 -0.09998 -0.09663 -0.09576 -0.09173 RFO step: Lambda0=4.094573316D-04 Lambda=-5.07778168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.05340365 RMS(Int)= 0.00176326 Iteration 2 RMS(Cart)= 0.00254186 RMS(Int)= 0.00059326 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00059326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66976 -0.01029 0.00000 -0.01749 -0.01663 2.65313 R2 2.59165 0.02738 0.00000 0.02627 0.02671 2.61836 R3 2.06328 0.00594 0.00000 0.00404 0.00404 2.06732 R4 4.46013 -0.02713 0.00000 0.10063 0.10055 4.56068 R5 2.06371 0.00630 0.00000 0.00426 0.00426 2.06797 R6 2.86147 -0.00664 0.00000 -0.02008 -0.02018 2.84129 R7 2.65832 -0.01199 0.00000 -0.00699 -0.00738 2.65094 R8 4.48710 -0.02326 0.00000 -0.21349 -0.21349 4.27361 R9 2.06696 0.00642 0.00000 0.00600 0.00600 2.07296 R10 2.84954 -0.00676 0.00000 -0.00603 -0.00619 2.84335 R11 2.06346 0.00588 0.00000 0.00467 0.00467 2.06813 R12 2.05305 0.00510 0.00000 0.00183 0.00183 2.05488 R13 2.67447 -0.00669 0.00000 -0.00605 -0.00610 2.66837 R14 2.85074 -0.00611 0.00000 -0.01507 -0.01493 2.83581 R15 2.05394 0.00515 0.00000 0.00495 0.00495 2.05889 R16 2.85293 -0.00665 0.00000 -0.00279 -0.00291 2.85001 R17 2.08929 0.00946 0.00000 0.00881 0.00881 2.09810 R18 2.08748 0.00897 0.00000 0.01033 0.01033 2.09781 R19 2.94312 -0.00889 0.00000 -0.01668 -0.01707 2.92605 R20 2.08379 0.00874 0.00000 0.00969 0.00969 2.09348 R21 2.09514 0.01047 0.00000 0.01239 0.01239 2.10753 R22 2.31692 -0.01323 0.00000 -0.00384 -0.00384 2.31309 R23 2.65803 -0.00455 0.00000 0.00461 0.00469 2.66271 R24 2.31797 -0.01292 0.00000 -0.00382 -0.00382 2.31415 R25 2.65526 -0.00417 0.00000 -0.00251 -0.00263 2.65263 A1 2.05779 -0.00382 0.00000 -0.00626 -0.00593 2.05186 A2 2.12030 -0.00008 0.00000 0.00411 0.00388 2.12419 A3 2.10496 0.00391 0.00000 0.00187 0.00161 2.10657 A4 1.81734 -0.00815 0.00000 -0.09488 -0.09425 1.72309 A5 1.96587 0.00232 0.00000 0.03459 0.03193 1.99780 A6 1.91058 0.00969 0.00000 0.04470 0.04321 1.95380 A7 1.83090 -0.00268 0.00000 -0.00755 -0.00661 1.82430 A8 1.84314 -0.00579 0.00000 -0.00937 -0.00896 1.83418 A9 2.07178 0.00147 0.00000 0.00840 0.00646 2.07824 A10 1.86163 -0.00753 0.00000 -0.03435 -0.03593 1.82571 A11 1.95832 0.00316 0.00000 0.01742 0.01682 1.97514 A12 2.02641 0.00572 0.00000 0.01522 0.01502 2.04143 A13 1.84919 -0.00230 0.00000 -0.04681 -0.04684 1.80235 A14 1.65346 -0.00508 0.00000 0.04563 0.04706 1.70052 A15 2.06461 0.00152 0.00000 -0.00860 -0.00851 2.05609 A16 2.05560 -0.00165 0.00000 0.00386 0.00284 2.05844 A17 2.10893 0.00286 0.00000 -0.00226 -0.00177 2.10716 A18 2.11751 -0.00122 0.00000 -0.00182 -0.00132 2.11619 A19 1.81581 -0.00709 0.00000 -0.04827 -0.04776 1.76805 A20 1.83721 0.00422 0.00000 -0.01673 -0.01750 1.81972 A21 1.78688 -0.00723 0.00000 -0.00813 -0.00722 1.77967 A22 2.16555 0.00212 0.00000 0.02302 0.02166 2.18721 A23 1.97449 0.00257 0.00000 0.02840 0.02714 2.00164 A24 1.84264 0.00300 0.00000 0.00909 0.00863 1.85127 A25 1.84970 0.00144 0.00000 0.02751 0.02694 1.87664 A26 1.80163 -0.00575 0.00000 -0.06153 -0.06083 1.74081 A27 1.81249 -0.00597 0.00000 -0.00220 -0.00252 1.80996 A28 2.15398 0.00337 0.00000 0.01385 0.01353 2.16751 A29 1.84362 0.00260 0.00000 0.00352 0.00389 1.84751 A30 1.96984 0.00203 0.00000 0.01500 0.01422 1.98405 A31 1.87044 0.00214 0.00000 0.01712 0.01762 1.88806 A32 1.95262 -0.00414 0.00000 -0.01367 -0.01388 1.93874 A33 1.92604 0.00535 0.00000 0.01200 0.01156 1.93760 A34 1.89385 -0.00029 0.00000 -0.00948 -0.00951 1.88434 A35 1.93513 -0.00441 0.00000 -0.01254 -0.01263 1.92250 A36 1.88606 0.00112 0.00000 0.00574 0.00596 1.89202 A37 1.95173 0.00175 0.00000 0.00853 0.00836 1.96009 A38 1.98330 -0.00105 0.00000 -0.00118 -0.00149 1.98181 A39 1.81548 0.00047 0.00000 -0.00366 -0.00330 1.81218 A40 1.91155 0.00028 0.00000 0.00142 0.00171 1.91326 A41 1.89402 -0.00106 0.00000 -0.00005 -0.00026 1.89376 A42 1.90333 -0.00049 0.00000 -0.00569 -0.00574 1.89760 A43 2.27921 0.01287 0.00000 0.02540 0.02531 2.30452 A44 1.93480 -0.00663 0.00000 -0.01040 -0.01022 1.92458 A45 2.06908 -0.00625 0.00000 -0.01501 -0.01510 2.05398 A46 2.27931 0.01269 0.00000 0.01969 0.01979 2.29910 A47 1.93456 -0.00622 0.00000 -0.00997 -0.01017 1.92440 A48 2.06903 -0.00650 0.00000 -0.00968 -0.00959 2.05944 A49 1.82850 0.00751 0.00000 0.01368 0.01349 1.84199 D1 -1.16815 -0.00391 0.00000 -0.00377 -0.00263 -1.17077 D2 3.14113 0.00275 0.00000 0.04268 0.04441 -3.09764 D3 0.79587 -0.01043 0.00000 -0.04193 -0.04274 0.75313 D4 1.95571 -0.00364 0.00000 -0.02164 -0.02092 1.93479 D5 -0.01819 0.00302 0.00000 0.02481 0.02612 0.00793 D6 -2.36346 -0.01016 0.00000 -0.05980 -0.06104 -2.42450 D7 0.10089 0.00067 0.00000 0.00087 0.00103 0.10191 D8 -3.09153 0.00028 0.00000 -0.00401 -0.00419 -3.09571 D9 -3.02314 0.00045 0.00000 0.01855 0.01911 -3.00403 D10 0.06764 0.00006 0.00000 0.01367 0.01389 0.08153 D11 -1.31361 0.00513 0.00000 0.05210 0.05217 -1.26144 D12 0.98724 0.00591 0.00000 0.04127 0.04173 1.02897 D13 2.91013 0.00791 0.00000 0.04256 0.04277 2.95289 D14 0.75519 0.00300 0.00000 0.04590 0.04639 0.80158 D15 3.05604 0.00378 0.00000 0.03506 0.03595 3.09199 D16 -1.30426 0.00578 0.00000 0.03635 0.03699 -1.26727 D17 2.95748 0.00017 0.00000 0.04663 0.04568 3.00316 D18 -1.02486 0.00095 0.00000 0.03579 0.03525 -0.98961 D19 0.89803 0.00295 0.00000 0.03708 0.03629 0.93431 D20 -1.00308 0.00814 0.00000 0.05600 0.05660 -0.94648 D21 3.10496 0.00717 0.00000 0.04813 0.04866 -3.12957 D22 1.03745 0.00801 0.00000 0.05795 0.05843 1.09587 D23 0.94402 0.00020 0.00000 -0.03787 -0.03796 0.90606 D24 -1.23113 -0.00077 0.00000 -0.04574 -0.04589 -1.27702 D25 2.98455 0.00007 0.00000 -0.03592 -0.03613 2.94842 D26 2.98984 -0.00677 0.00000 -0.04969 -0.04943 2.94041 D27 0.81470 -0.00773 0.00000 -0.05756 -0.05737 0.75733 D28 -1.25281 -0.00690 0.00000 -0.04774 -0.04761 -1.30042 D29 1.01118 0.00357 0.00000 0.07881 0.07882 1.09000 D30 -2.07933 0.00383 0.00000 0.08372 0.08408 -1.99526 D31 3.02868 -0.00201 0.00000 0.01126 0.01054 3.03922 D32 -0.06182 -0.00175 0.00000 0.01618 0.01579 -0.04603 D33 -0.80471 0.01154 0.00000 0.03768 0.03745 -0.76726 D34 2.38796 0.01180 0.00000 0.04260 0.04271 2.43067 D35 -0.91139 -0.00590 0.00000 -0.02587 -0.02432 -0.93570 D36 1.37456 -0.00447 0.00000 -0.03000 -0.02912 1.34544 D37 -2.84966 -0.00691 0.00000 -0.03917 -0.03786 -2.88753 D38 -3.00094 -0.00463 0.00000 -0.00508 -0.00523 -3.00617 D39 -0.71500 -0.00320 0.00000 -0.00922 -0.01003 -0.72502 D40 1.34396 -0.00564 0.00000 -0.01839 -0.01877 1.32519 D41 1.16655 -0.00369 0.00000 -0.00074 -0.00026 1.16628 D42 -2.83069 -0.00226 0.00000 -0.00488 -0.00507 -2.83576 D43 -0.77173 -0.00470 0.00000 -0.01404 -0.01381 -0.78554 D44 2.62205 -0.00822 0.00000 -0.01011 -0.00994 2.61211 D45 -1.58729 -0.00960 0.00000 -0.01877 -0.01859 -1.60588 D46 0.51328 -0.00729 0.00000 -0.01240 -0.01249 0.50079 D47 0.68189 0.00167 0.00000 -0.00035 0.00005 0.68194 D48 2.75574 0.00028 0.00000 -0.00901 -0.00861 2.74714 D49 -1.42687 0.00260 0.00000 -0.00264 -0.00250 -1.42938 D50 -1.25478 0.00700 0.00000 0.02935 0.02915 -1.22562 D51 0.81908 0.00562 0.00000 0.02069 0.02049 0.83957 D52 2.91965 0.00793 0.00000 0.02706 0.02660 2.94624 D53 -0.02773 0.00007 0.00000 -0.01651 -0.01573 -0.04346 D54 -2.09239 0.00440 0.00000 0.03400 0.03477 -2.05763 D55 1.88855 -0.00495 0.00000 -0.00652 -0.00587 1.88269 D56 2.05306 -0.00441 0.00000 -0.08326 -0.08354 1.96952 D57 -0.01160 -0.00008 0.00000 -0.03276 -0.03304 -0.04465 D58 -2.31384 -0.00943 0.00000 -0.07327 -0.07367 -2.38752 D59 -1.91034 0.00532 0.00000 -0.00458 -0.00428 -1.91462 D60 2.30817 0.00965 0.00000 0.04593 0.04622 2.35439 D61 0.00594 0.00029 0.00000 0.00541 0.00559 0.01152 D62 1.03695 -0.00270 0.00000 0.02567 0.02601 1.06296 D63 -2.08904 -0.00203 0.00000 0.02665 0.02703 -2.06201 D64 -0.90621 0.00843 0.00000 0.07464 0.07485 -0.83136 D65 2.25099 0.00909 0.00000 0.07562 0.07587 2.32686 D66 2.95573 0.00020 0.00000 0.00740 0.00705 2.96279 D67 -0.17025 0.00086 0.00000 0.00839 0.00807 -0.16218 D68 -1.01232 0.00043 0.00000 0.01149 0.01115 -1.00118 D69 2.10266 -0.00113 0.00000 0.01345 0.01298 2.11564 D70 -2.95504 0.00024 0.00000 -0.01931 -0.01911 -2.97415 D71 0.15995 -0.00132 0.00000 -0.01735 -0.01728 0.14266 D72 0.92640 -0.00867 0.00000 -0.05507 -0.05514 0.87125 D73 -2.24180 -0.01023 0.00000 -0.05310 -0.05332 -2.29512 D74 0.35406 -0.00076 0.00000 -0.03583 -0.03521 0.31885 D75 2.56863 -0.00061 0.00000 -0.02995 -0.02957 2.53907 D76 -1.63848 -0.00166 0.00000 -0.03604 -0.03566 -1.67414 D77 -1.71560 -0.00403 0.00000 -0.05682 -0.05646 -1.77206 D78 0.49897 -0.00388 0.00000 -0.05094 -0.05081 0.44816 D79 2.57504 -0.00493 0.00000 -0.05703 -0.05690 2.51813 D80 2.49414 -0.00181 0.00000 -0.04150 -0.04123 2.45290 D81 -1.57448 -0.00166 0.00000 -0.03562 -0.03558 -1.61006 D82 0.50159 -0.00271 0.00000 -0.04171 -0.04168 0.45991 D83 0.26435 -0.00062 0.00000 -0.01704 -0.01681 0.24754 D84 -2.86375 -0.00024 0.00000 -0.01660 -0.01636 -2.88011 D85 -0.26031 0.00070 0.00000 0.02064 0.02054 -0.23977 D86 2.85828 -0.00032 0.00000 0.02285 0.02259 2.88088 Item Value Threshold Converged? Maximum Force 0.027384 0.000450 NO RMS Force 0.006667 0.000300 NO Maximum Displacement 0.299227 0.001800 NO RMS Displacement 0.054863 0.001200 NO Predicted change in Energy=-1.987068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890041 -0.749570 -0.042713 2 6 0 0.485533 -0.965926 0.136566 3 6 0 -0.405911 1.576914 0.206769 4 6 0 -1.352751 0.552565 0.058139 5 1 0 -1.573695 -1.567831 -0.287367 6 1 0 -2.420695 0.774992 -0.029908 7 6 0 1.294598 0.170193 -1.832996 8 1 0 0.993491 -0.521046 -2.616546 9 6 0 0.825839 1.494243 -1.688050 10 1 0 0.135380 1.978246 -2.378017 11 1 0 -0.847570 2.580579 0.176328 12 1 0 0.802014 -2.004998 0.003490 13 6 0 0.716136 1.333048 1.179119 14 1 0 1.610820 1.884355 0.820944 15 1 0 0.459623 1.715929 2.189048 16 6 0 1.031910 -0.178379 1.294965 17 1 0 2.119179 -0.320225 1.453065 18 1 0 0.485503 -0.587552 2.176903 19 6 0 2.772355 0.222369 -1.577151 20 6 0 2.039703 2.327674 -1.361737 21 8 0 2.155637 3.490630 -0.996044 22 8 0 3.608505 -0.657565 -1.419596 23 8 0 3.207163 1.560321 -1.498167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403978 0.000000 3 C 2.389383 2.695484 0.000000 4 C 1.385578 2.385634 1.402815 0.000000 5 H 1.093979 2.186877 3.390769 2.159692 0.000000 6 H 2.160406 3.391853 2.181387 1.094409 2.504499 7 C 2.970476 2.413406 3.005201 3.275829 3.692805 8 H 3.197582 2.834707 3.785614 3.716374 3.620950 9 C 3.268956 3.081795 2.261499 2.946555 4.134728 10 H 3.734449 3.887658 2.671176 3.190918 4.457176 11 H 3.337615 3.788990 1.096966 2.093327 4.236931 12 H 2.107436 1.094322 3.785565 3.344716 2.433045 13 C 2.899996 2.534832 1.504635 2.479122 3.976055 14 H 3.733332 3.139863 2.130477 3.337407 4.825669 15 H 3.589016 3.377233 2.167465 3.029668 4.588039 16 C 2.410298 1.503545 2.516456 2.783994 3.350154 17 H 3.387786 2.195200 3.395360 3.842119 4.268835 18 H 2.616308 2.075125 3.059569 3.027904 3.357659 19 C 4.088069 3.094903 3.888256 4.449685 4.874065 20 C 4.448894 3.938040 3.000813 4.083602 5.420875 21 O 5.307003 4.892130 3.416225 4.695989 6.324411 22 O 4.705443 3.502811 4.873755 5.316218 5.381982 23 O 4.923517 4.057283 3.995170 4.922447 5.840204 6 7 8 9 10 6 H 0.000000 7 C 4.173764 0.000000 8 H 4.475162 1.087395 0.000000 9 C 3.715742 1.412039 2.225220 0.000000 10 H 3.673548 2.215827 2.653246 1.089517 0.000000 11 H 2.403622 3.799504 4.561769 2.730628 2.802441 12 H 4.256209 2.889079 3.017178 3.886716 4.688519 13 C 3.407768 3.280196 4.233399 2.873791 3.661527 14 H 4.267054 3.175176 4.240682 2.657711 3.524073 15 H 3.755710 4.389000 5.327552 3.900660 4.586069 16 C 3.818990 3.158266 3.926679 3.426150 4.352653 17 H 4.899915 3.423251 4.227202 3.851185 4.888315 18 H 3.895193 4.160301 4.820750 4.403131 5.239581 19 C 5.446753 1.500648 2.190289 2.327850 3.267741 20 C 4.907111 2.330663 3.283948 1.508162 2.186635 21 O 5.408412 3.530889 4.479973 2.496556 2.877255 22 O 6.350961 2.492037 2.879171 3.527829 4.464154 23 O 5.869013 2.387985 3.237778 2.389797 3.222523 11 12 13 14 15 11 H 0.000000 12 H 4.876322 0.000000 13 C 2.237656 3.540061 0.000000 14 H 2.635136 4.055794 1.110265 0.000000 15 H 2.550964 4.328879 1.110114 1.795921 0.000000 16 C 3.520745 2.248844 1.548400 2.194242 2.171474 17 H 4.341236 2.583535 2.185609 2.349080 2.727952 18 H 3.976989 2.614012 2.176573 3.035670 2.303659 19 C 4.662585 3.367764 3.613677 3.140416 4.665158 20 C 3.281151 4.708266 3.032665 2.268164 3.934331 21 O 3.349911 5.747459 3.385063 2.485636 4.021298 22 O 5.734907 3.423031 4.368255 3.933461 5.345207 23 O 4.503968 4.555350 3.663977 2.834005 4.600951 16 17 18 19 20 16 C 0.000000 17 H 1.107822 0.000000 18 H 1.115258 1.806739 0.000000 19 C 3.382128 3.146944 4.469741 0.000000 20 C 3.788669 3.865333 4.841081 2.239529 0.000000 21 O 4.469128 4.530130 5.430332 3.376322 1.224597 22 O 3.773234 3.253317 4.763702 1.224032 3.372853 23 O 3.944158 3.664688 5.052419 1.409046 1.403712 21 22 23 21 O 0.000000 22 O 4.415624 0.000000 23 O 2.254757 2.255275 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 2.452510 0.698277 -0.684920 2 6 0 1.493231 1.341708 0.113161 3 6 0 1.397709 -1.347517 -0.043614 4 6 0 2.439611 -0.686987 -0.711468 5 1 0 3.165670 1.261915 -1.293612 6 1 0 3.190485 -1.242433 -1.281904 7 6 0 -0.484754 0.729586 -1.126762 8 1 0 -0.382043 1.351834 -2.012588 9 6 0 -0.479057 -0.682399 -1.115877 10 1 0 -0.409729 -1.301266 -2.009882 11 1 0 1.405215 -2.433346 -0.199344 12 1 0 1.521281 2.434525 0.063105 13 6 0 1.031943 -0.837085 1.323719 14 1 0 -0.050657 -1.023393 1.484821 15 1 0 1.593646 -1.376589 2.114781 16 6 0 1.337796 0.675377 1.452000 17 1 0 0.577609 1.155043 2.099538 18 1 0 2.339667 0.794840 1.927169 19 6 0 -1.580606 1.147785 -0.190727 20 6 0 -1.589046 -1.091705 -0.180491 21 8 0 -1.898944 -2.178907 0.290245 22 8 0 -1.889433 2.236682 0.275303 23 8 0 -2.345019 0.029303 0.196675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348417 0.7799343 0.6166262 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 461.8946051317 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) = -0.676292615537E-02 A.U. after 15 cycles Convg = 0.6452D-08 -V/T = 0.9999 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 0.016415726 -0.009078238 -0.007521083 2 6 -0.023252600 -0.000622095 0.013633105 3 6 -0.014609197 -0.005956054 0.021194240 4 6 0.008285437 0.015606574 -0.005109235 5 1 -0.000502280 -0.002642881 -0.006436714 6 1 -0.002716448 0.002338559 -0.007200075 7 6 0.006482058 0.021085017 0.007340582 8 1 -0.011982381 -0.010481753 0.009266484 9 6 0.016370506 -0.012313849 -0.004795495 10 1 -0.015335970 -0.000787781 0.009209444 11 1 0.010449190 0.009355764 -0.005773733 12 1 0.015090392 0.000853018 -0.006837651 13 6 0.000509911 -0.020995146 -0.022118760 14 1 0.007968429 0.003268345 0.003528957 15 1 -0.004719639 0.003742330 0.004072215 16 6 0.001192930 0.018149777 -0.021063960 17 1 0.005910568 -0.001964083 -0.001696190 18 1 0.000566094 -0.001698912 0.008527916 19 6 -0.000239531 -0.021143482 0.005898652 20 6 -0.012712997 0.014506960 0.007352607 21 8 0.005101225 -0.007893006 -0.006476832 22 8 -0.001444178 0.010430474 -0.003685588 23 8 -0.006827244 -0.003759540 0.008691114 ------------------------------------------------------------------- Cartesian Forces: Max 0.023252600 RMS 0.010559989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023167720 RMS 0.005051157 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 --- -0.08353 0.00040 0.00378 0.00609 0.00684 Eigenvalues --- 0.00779 0.01069 0.01322 0.01646 0.01766 Eigenvalues --- 0.01841 0.02060 0.02286 0.02686 0.02805 Eigenvalues --- 0.02959 0.03208 0.03241 0.03391 0.03620 Eigenvalues --- 0.03822 0.03904 0.04008 0.04195 0.04432 Eigenvalues --- 0.05056 0.05627 0.06076 0.06357 0.06704 Eigenvalues --- 0.07958 0.10117 0.10682 0.11019 0.11274 Eigenvalues --- 0.12526 0.13570 0.15317 0.16441 0.17983 Eigenvalues --- 0.19012 0.24154 0.25082 0.26741 0.29190 Eigenvalues --- 0.30493 0.30916 0.33425 0.37360 0.39712 Eigenvalues --- 0.39736 0.40317 0.40454 0.40555 0.40674 Eigenvalues --- 0.41822 0.42117 0.43793 0.45068 0.50408 Eigenvalues --- 0.81353 0.96599 0.97352 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.65794 0.57477 -0.13364 0.11472 0.10429 D6 D58 R1 R7 D46 1 -0.10320 -0.09935 -0.09624 -0.09589 -0.09343 RFO step: Lambda0=3.020252989D-04 Lambda=-3.81847144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.06827352 RMS(Int)= 0.00211195 Iteration 2 RMS(Cart)= 0.00224901 RMS(Int)= 0.00097677 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00097676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65313 -0.00894 0.00000 -0.04066 -0.04059 2.61254 R2 2.61836 0.01443 0.00000 0.03503 0.03541 2.65377 R3 2.06732 0.00373 0.00000 0.00678 0.00678 2.07410 R4 4.56068 -0.02317 0.00000 -0.16196 -0.16189 4.39879 R5 2.06797 0.00439 0.00000 0.00821 0.00821 2.07618 R6 2.84129 -0.00426 0.00000 -0.01492 -0.01541 2.82587 R7 2.65094 -0.00880 0.00000 -0.03250 -0.03221 2.61873 R8 4.27361 -0.01734 0.00000 -0.06783 -0.06766 4.20595 R9 2.07296 0.00451 0.00000 0.00795 0.00795 2.08092 R10 2.84335 -0.00521 0.00000 -0.01369 -0.01379 2.82956 R11 2.06813 0.00371 0.00000 0.00670 0.00670 2.07483 R12 2.05488 0.00330 0.00000 0.00491 0.00491 2.05979 R13 2.66837 -0.00678 0.00000 -0.02297 -0.02238 2.64599 R14 2.83581 -0.00439 0.00000 -0.01024 -0.01021 2.82561 R15 2.05889 0.00354 0.00000 0.00465 0.00465 2.06354 R16 2.85001 -0.00476 0.00000 -0.01130 -0.01122 2.83879 R17 2.09810 0.00691 0.00000 0.01482 0.01482 2.11291 R18 2.09781 0.00609 0.00000 0.01507 0.01507 2.11288 R19 2.92605 -0.00720 0.00000 -0.03376 -0.03458 2.89147 R20 2.09348 0.00581 0.00000 0.01350 0.01350 2.10698 R21 2.10753 0.00709 0.00000 0.01527 0.01527 2.12280 R22 2.31309 -0.00896 0.00000 -0.00619 -0.00619 2.30689 R23 2.66271 -0.00305 0.00000 0.00026 0.00005 2.66276 R24 2.31415 -0.00895 0.00000 -0.00619 -0.00619 2.30797 R25 2.65263 -0.00272 0.00000 0.00349 0.00342 2.65606 A1 2.05186 -0.00173 0.00000 0.00062 -0.00057 2.05128 A2 2.12419 -0.00041 0.00000 0.00445 0.00488 2.12907 A3 2.10657 0.00213 0.00000 -0.00593 -0.00556 2.10101 A4 1.72309 -0.00670 0.00000 -0.08034 -0.08029 1.64279 A5 1.99780 0.00206 0.00000 0.04878 0.04606 2.04386 A6 1.95380 0.00710 0.00000 0.05521 0.05351 2.00731 A7 1.82430 -0.00234 0.00000 -0.03458 -0.03344 1.79086 A8 1.83418 -0.00378 0.00000 -0.00366 -0.00218 1.83200 A9 2.07824 0.00016 0.00000 -0.01735 -0.02066 2.05758 A10 1.82571 -0.00706 0.00000 -0.09393 -0.09371 1.73200 A11 1.97514 0.00308 0.00000 0.04588 0.04348 2.01862 A12 2.04143 0.00451 0.00000 0.03959 0.03785 2.07928 A13 1.80235 -0.00167 0.00000 -0.02035 -0.01924 1.78311 A14 1.70052 -0.00338 0.00000 0.00403 0.00520 1.70572 A15 2.05609 0.00041 0.00000 -0.01386 -0.01605 2.04004 A16 2.05844 -0.00110 0.00000 0.00228 0.00089 2.05933 A17 2.10716 0.00176 0.00000 -0.00587 -0.00543 2.10173 A18 2.11619 -0.00071 0.00000 0.00228 0.00283 2.11902 A19 1.76805 -0.00609 0.00000 -0.09074 -0.09007 1.67798 A20 1.81972 0.00357 0.00000 0.03540 0.03512 1.85483 A21 1.77967 -0.00552 0.00000 -0.02961 -0.02950 1.75017 A22 2.18721 0.00117 0.00000 0.01706 0.01609 2.20330 A23 2.00164 0.00202 0.00000 0.03403 0.03087 2.03251 A24 1.85127 0.00247 0.00000 0.01299 0.01294 1.86420 A25 1.87664 0.00053 0.00000 -0.01325 -0.01371 1.86293 A26 1.74081 -0.00436 0.00000 -0.05669 -0.05559 1.68522 A27 1.80996 -0.00444 0.00000 -0.01362 -0.01322 1.79674 A28 2.16751 0.00236 0.00000 0.02917 0.02740 2.19491 A29 1.84751 0.00214 0.00000 0.00929 0.00890 1.85641 A30 1.98405 0.00167 0.00000 0.02824 0.02630 2.01035 A31 1.88806 0.00157 0.00000 0.02193 0.02222 1.91029 A32 1.93874 -0.00295 0.00000 -0.02520 -0.02493 1.91381 A33 1.93760 0.00333 0.00000 0.01362 0.01264 1.95024 A34 1.88434 -0.00042 0.00000 -0.01467 -0.01468 1.86966 A35 1.92250 -0.00261 0.00000 -0.00981 -0.00944 1.91306 A36 1.89202 0.00092 0.00000 0.01299 0.01301 1.90503 A37 1.96009 0.00076 0.00000 0.00784 0.00720 1.96729 A38 1.98181 -0.00098 0.00000 -0.01426 -0.01413 1.96767 A39 1.81218 0.00092 0.00000 0.00782 0.00800 1.82018 A40 1.91326 0.00078 0.00000 0.00936 0.01004 1.92331 A41 1.89376 -0.00088 0.00000 -0.00175 -0.00211 1.89164 A42 1.89760 -0.00068 0.00000 -0.00960 -0.00968 1.88792 A43 2.30452 0.00908 0.00000 0.03232 0.03229 2.33682 A44 1.92458 -0.00475 0.00000 -0.01745 -0.01739 1.90719 A45 2.05398 -0.00434 0.00000 -0.01488 -0.01492 2.03906 A46 2.29910 0.00888 0.00000 0.03171 0.03164 2.33074 A47 1.92440 -0.00447 0.00000 -0.01499 -0.01489 1.90951 A48 2.05944 -0.00444 0.00000 -0.01694 -0.01700 2.04244 A49 1.84199 0.00492 0.00000 0.01813 0.01784 1.85982 D1 -1.17077 -0.00304 0.00000 -0.04398 -0.04247 -1.21324 D2 -3.09764 0.00259 0.00000 0.02306 0.02692 -3.07072 D3 0.75313 -0.00833 0.00000 -0.06990 -0.07052 0.68261 D4 1.93479 -0.00330 0.00000 -0.07128 -0.07106 1.86373 D5 0.00793 0.00233 0.00000 -0.00424 -0.00167 0.00625 D6 -2.42450 -0.00858 0.00000 -0.09720 -0.09911 -2.52361 D7 0.10191 0.00046 0.00000 -0.00327 -0.00343 0.09848 D8 -3.09571 -0.00041 0.00000 -0.02967 -0.03078 -3.12649 D9 -3.00403 0.00077 0.00000 0.02352 0.02445 -2.97958 D10 0.08153 -0.00011 0.00000 -0.00288 -0.00290 0.07863 D11 -1.26144 0.00407 0.00000 0.03860 0.03896 -1.22248 D12 1.02897 0.00403 0.00000 0.02881 0.02799 1.05696 D13 2.95289 0.00592 0.00000 0.04381 0.04220 2.99510 D14 0.80158 0.00304 0.00000 0.05019 0.05220 0.85379 D15 3.09199 0.00300 0.00000 0.04040 0.04123 3.13323 D16 -1.26727 0.00489 0.00000 0.05541 0.05544 -1.21182 D17 3.00316 0.00004 0.00000 0.01012 0.01095 3.01412 D18 -0.98961 0.00000 0.00000 0.00033 -0.00002 -0.98963 D19 0.93431 0.00189 0.00000 0.01534 0.01420 0.94851 D20 -0.94648 0.00707 0.00000 0.07002 0.07081 -0.87568 D21 -3.12957 0.00618 0.00000 0.06239 0.06276 -3.06681 D22 1.09587 0.00693 0.00000 0.07634 0.07661 1.17248 D23 0.90606 0.00032 0.00000 -0.00217 -0.00256 0.90350 D24 -1.27702 -0.00057 0.00000 -0.00979 -0.01061 -1.28763 D25 2.94842 0.00018 0.00000 0.00415 0.00324 2.95166 D26 2.94041 -0.00545 0.00000 -0.05934 -0.05772 2.88269 D27 0.75733 -0.00634 0.00000 -0.06697 -0.06577 0.69156 D28 -1.30042 -0.00559 0.00000 -0.05302 -0.05192 -1.35234 D29 1.09000 0.00259 0.00000 0.04687 0.04543 1.13543 D30 -1.99526 0.00338 0.00000 0.07369 0.07334 -1.92192 D31 3.03922 -0.00197 0.00000 -0.00939 -0.01259 3.02663 D32 -0.04603 -0.00118 0.00000 0.01742 0.01532 -0.03071 D33 -0.76726 0.00902 0.00000 0.08238 0.08266 -0.68460 D34 2.43067 0.00981 0.00000 0.10920 0.11057 2.54124 D35 -0.93570 -0.00402 0.00000 -0.04387 -0.04339 -0.97909 D36 1.34544 -0.00348 0.00000 -0.04858 -0.04772 1.29773 D37 -2.88753 -0.00468 0.00000 -0.04314 -0.04246 -2.92999 D38 -3.00617 -0.00384 0.00000 -0.04764 -0.04873 -3.05490 D39 -0.72502 -0.00329 0.00000 -0.05235 -0.05306 -0.77808 D40 1.32519 -0.00450 0.00000 -0.04691 -0.04780 1.27739 D41 1.16628 -0.00259 0.00000 -0.02828 -0.02790 1.13838 D42 -2.83576 -0.00205 0.00000 -0.03300 -0.03223 -2.86799 D43 -0.78554 -0.00325 0.00000 -0.02755 -0.02697 -0.81251 D44 2.61211 -0.00683 0.00000 -0.05564 -0.05577 2.55634 D45 -1.60588 -0.00808 0.00000 -0.07467 -0.07477 -1.68065 D46 0.50079 -0.00666 0.00000 -0.06603 -0.06682 0.43398 D47 0.68194 0.00194 0.00000 0.03875 0.03944 0.72138 D48 2.74714 0.00068 0.00000 0.01971 0.02044 2.76758 D49 -1.42938 0.00211 0.00000 0.02836 0.02840 -1.40098 D50 -1.22562 0.00581 0.00000 0.06471 0.06391 -1.16171 D51 0.83957 0.00455 0.00000 0.04567 0.04491 0.88448 D52 2.94624 0.00598 0.00000 0.05432 0.05286 2.99911 D53 -0.04346 0.00028 0.00000 0.01034 0.01072 -0.03274 D54 -2.05763 0.00424 0.00000 0.08110 0.08209 -1.97554 D55 1.88269 -0.00357 0.00000 -0.00650 -0.00608 1.87661 D56 1.96952 -0.00412 0.00000 -0.07161 -0.07160 1.89792 D57 -0.04465 -0.00016 0.00000 -0.00085 -0.00024 -0.04489 D58 -2.38752 -0.00797 0.00000 -0.08845 -0.08840 -2.47592 D59 -1.91462 0.00411 0.00000 0.02483 0.02485 -1.88978 D60 2.35439 0.00807 0.00000 0.09559 0.09621 2.45060 D61 0.01152 0.00026 0.00000 0.00799 0.00805 0.01957 D62 1.06296 -0.00232 0.00000 -0.02060 -0.02061 1.04235 D63 -2.06201 -0.00178 0.00000 -0.01989 -0.01956 -2.08157 D64 -0.83136 0.00707 0.00000 0.08859 0.08964 -0.74172 D65 2.32686 0.00761 0.00000 0.08930 0.09069 2.41755 D66 2.96279 0.00029 0.00000 0.01100 0.01038 2.97317 D67 -0.16218 0.00083 0.00000 0.01171 0.01143 -0.15074 D68 -1.00118 -0.00026 0.00000 -0.03084 -0.03105 -1.03223 D69 2.11564 -0.00163 0.00000 -0.04216 -0.04232 2.07331 D70 -2.97415 0.00016 0.00000 -0.01411 -0.01379 -2.98794 D71 0.14266 -0.00122 0.00000 -0.02543 -0.02506 0.11760 D72 0.87125 -0.00703 0.00000 -0.09282 -0.09285 0.77840 D73 -2.29512 -0.00841 0.00000 -0.10414 -0.10412 -2.39924 D74 0.31885 -0.00058 0.00000 -0.00868 -0.00873 0.31012 D75 2.53907 -0.00068 0.00000 -0.01421 -0.01400 2.52507 D76 -1.67414 -0.00158 0.00000 -0.02144 -0.02118 -1.69532 D77 -1.77206 -0.00297 0.00000 -0.03843 -0.03858 -1.81064 D78 0.44816 -0.00307 0.00000 -0.04396 -0.04385 0.40431 D79 2.51813 -0.00397 0.00000 -0.05119 -0.05103 2.46710 D80 2.45290 -0.00152 0.00000 -0.02278 -0.02307 2.42983 D81 -1.61006 -0.00162 0.00000 -0.02831 -0.02834 -1.63840 D82 0.45991 -0.00252 0.00000 -0.03554 -0.03552 0.42439 D83 0.24754 -0.00098 0.00000 -0.02565 -0.02538 0.22216 D84 -2.88011 -0.00068 0.00000 -0.02557 -0.02505 -2.90516 D85 -0.23977 0.00105 0.00000 0.03017 0.02986 -0.20992 D86 2.88088 0.00011 0.00000 0.02138 0.02147 2.90234 Item Value Threshold Converged? Maximum Force 0.023168 0.000450 NO RMS Force 0.005051 0.000300 NO Maximum Displacement 0.333738 0.001800 NO RMS Displacement 0.068492 0.001200 NO Predicted change in Energy=-2.369048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835220 -0.733522 -0.121248 2 6 0 0.504463 -0.953138 0.140129 3 6 0 -0.389979 1.588771 0.236334 4 6 0 -1.311026 0.583002 -0.009552 5 1 0 -1.500019 -1.536785 -0.463973 6 1 0 -2.369774 0.808904 -0.192639 7 6 0 1.232365 0.158152 -1.771298 8 1 0 0.876757 -0.587586 -2.482288 9 6 0 0.775271 1.476661 -1.656635 10 1 0 0.024589 1.949450 -2.293318 11 1 0 -0.785736 2.615884 0.204710 12 1 0 0.884356 -1.972202 -0.015615 13 6 0 0.739490 1.327201 1.183910 14 1 0 1.646481 1.886746 0.845628 15 1 0 0.474968 1.712281 2.199717 16 6 0 1.063406 -0.165035 1.281471 17 1 0 2.160900 -0.313061 1.410884 18 1 0 0.544615 -0.581732 2.186516 19 6 0 2.705697 0.187645 -1.517949 20 6 0 1.982983 2.318910 -1.358775 21 8 0 2.135305 3.486772 -1.035468 22 8 0 3.552853 -0.674965 -1.349211 23 8 0 3.139981 1.526613 -1.454284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382498 0.000000 3 C 2.391475 2.696403 0.000000 4 C 1.404316 2.382884 1.385771 0.000000 5 H 1.097566 2.173369 3.389944 2.176170 0.000000 6 H 2.176932 3.387738 2.170668 1.097952 2.516417 7 C 2.791533 2.327738 2.951145 3.122993 3.470999 8 H 2.920047 2.673818 3.705679 3.503012 3.259392 9 C 3.136241 3.034077 2.225693 2.804309 3.959830 10 H 3.557457 3.817978 2.588647 2.977689 4.221939 11 H 3.365593 3.795616 1.101174 2.110556 4.266380 12 H 2.121892 1.098665 3.790506 3.368799 2.464925 13 C 2.903399 2.518862 1.497337 2.486524 3.991659 14 H 3.736241 3.141159 2.146439 3.343342 4.830744 15 H 3.617378 3.368565 2.149014 3.057110 4.642440 16 C 2.428081 1.495388 2.506088 2.804323 3.391079 17 H 3.391305 2.183644 3.391683 3.856791 4.291261 18 H 2.693095 2.080206 3.063946 3.102053 3.481056 19 C 3.916301 2.982623 3.824118 4.308786 4.666109 20 C 4.334869 3.890892 2.951004 3.960339 5.272415 21 O 5.241250 4.873856 3.405429 4.621859 6.227224 22 O 4.557028 3.404143 4.815016 5.199470 5.201720 23 O 4.763131 3.954399 3.914418 4.773795 5.647541 6 7 8 9 10 6 H 0.000000 7 C 3.986358 0.000000 8 H 4.211014 1.089995 0.000000 9 C 3.532775 1.400196 2.225561 0.000000 10 H 3.383293 2.222605 2.682993 1.091978 0.000000 11 H 2.435619 3.744033 4.499562 2.683128 2.709410 12 H 4.284302 2.782435 2.828726 3.820930 4.615894 13 C 3.439628 3.216031 4.138389 2.844700 3.604079 14 H 4.286030 3.163516 4.217798 2.681138 3.533758 15 H 3.825182 4.331042 5.231825 3.875197 4.521775 16 C 3.861124 3.074475 3.792001 3.377967 4.281273 17 H 4.935291 3.348209 4.108671 3.812184 4.837756 18 H 4.010975 4.084694 4.680608 4.365776 5.171675 19 C 5.282312 1.495246 2.208156 2.325369 3.300529 20 C 4.752525 2.324323 3.306621 1.502222 2.201176 21 O 5.308209 3.526536 4.503069 2.505212 2.898390 22 O 6.214261 2.501380 2.907402 3.526892 4.497503 23 O 5.697741 2.369004 3.263252 2.373877 3.253987 11 12 13 14 15 11 H 0.000000 12 H 4.887563 0.000000 13 C 2.223926 3.513674 0.000000 14 H 2.618797 4.026668 1.118105 0.000000 15 H 2.527039 4.318646 1.118088 1.799010 0.000000 16 C 3.508881 2.231668 1.530101 2.177095 2.171117 17 H 4.326226 2.533222 2.182289 2.328796 2.750751 18 H 3.990256 2.626445 2.165000 3.017528 2.295108 19 C 4.588464 3.199880 3.530524 3.097641 4.595836 20 C 3.193507 4.628683 2.999168 2.271430 3.912157 21 O 3.290740 5.692571 3.396717 2.517450 4.046228 22 O 5.662836 3.253026 4.282567 3.874782 5.269459 23 O 4.398866 4.404466 3.572421 2.765833 4.526421 16 17 18 19 20 16 C 0.000000 17 H 1.114968 0.000000 18 H 1.123337 1.812778 0.000000 19 C 3.264699 3.020857 4.357210 0.000000 20 C 3.739854 3.824910 4.801221 2.256090 0.000000 21 O 4.455656 4.519295 5.428094 3.382658 1.221323 22 O 3.657576 3.112335 4.643226 1.220755 3.380513 23 O 3.828602 3.542906 4.943326 1.409074 1.405525 21 22 23 21 O 0.000000 22 O 4.407713 0.000000 23 O 2.242098 2.242420 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 2.368328 0.657132 -0.714656 2 6 0 1.479938 1.315821 0.114917 3 6 0 1.356960 -1.376558 0.033938 4 6 0 2.343669 -0.746952 -0.707926 5 1 0 3.030661 1.197352 -1.403225 6 1 0 3.038302 -1.318201 -1.337735 7 6 0 -0.392949 0.699516 -1.122348 8 1 0 -0.173536 1.326809 -1.986322 9 6 0 -0.432112 -0.700014 -1.104139 10 1 0 -0.285864 -1.353758 -1.966488 11 1 0 1.302273 -2.470785 -0.076785 12 1 0 1.457312 2.412566 0.054060 13 6 0 0.973908 -0.810819 1.366315 14 1 0 -0.116840 -0.981199 1.543509 15 1 0 1.526839 -1.348162 2.176039 16 6 0 1.281224 0.685400 1.456284 17 1 0 0.502726 1.202399 2.064402 18 1 0 2.270870 0.813402 1.972135 19 6 0 -1.481174 1.174449 -0.213522 20 6 0 -1.569784 -1.079858 -0.199653 21 8 0 -1.953383 -2.140005 0.269996 22 8 0 -1.786829 2.264479 0.243262 23 8 0 -2.274887 0.076884 0.174886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298511 0.8182822 0.6418628 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 465.3579062306 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) = -0.303791673876E-01 A.U. after 15 cycles Convg = 0.4870D-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 -0.005202020 0.003262259 -0.005243834 2 6 -0.005633947 -0.008314088 0.009924002 3 6 -0.009623133 0.004807394 0.016799167 4 6 0.000937458 -0.003290773 -0.004384710 5 1 0.000521946 -0.000010333 -0.004628795 6 1 0.000128639 0.000905927 -0.005503558 7 6 0.006725390 0.005795328 0.000085637 8 1 -0.008384376 -0.006249433 0.008509387 9 6 0.010023575 -0.000542526 -0.008489472 10 1 -0.010365228 -0.001981237 0.008308590 11 1 0.008026833 0.005056696 -0.003974759 12 1 0.009942164 0.002158939 -0.004817272 13 6 0.002700952 -0.008383298 -0.013186471 14 1 0.003137793 0.002336327 0.003169623 15 1 -0.002584011 0.001509432 0.001453130 16 6 0.002128067 0.008071343 -0.009432680 17 1 0.002338250 -0.000899591 -0.001800553 18 1 0.002368044 -0.000958131 0.004416437 19 6 -0.001272065 -0.009260848 0.003771185 20 6 -0.006752684 0.005800080 0.004792975 21 8 0.002298318 -0.001677079 -0.004596770 22 8 0.000546841 0.003166200 -0.002892977 23 8 -0.002006809 -0.001302591 0.007721715 ------------------------------------------------------------------- Cartesian Forces: Max 0.016799167 RMS 0.005887508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013172954 RMS 0.002849426 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 --- -0.08305 0.00042 0.00345 0.00606 0.00638 Eigenvalues --- 0.00767 0.01065 0.01394 0.01668 0.01826 Eigenvalues --- 0.01829 0.02066 0.02253 0.02623 0.02787 Eigenvalues --- 0.02928 0.03137 0.03206 0.03370 0.03610 Eigenvalues --- 0.03806 0.03864 0.03973 0.04081 0.04395 Eigenvalues --- 0.05015 0.05466 0.05950 0.06315 0.06697 Eigenvalues --- 0.07955 0.09962 0.10633 0.11000 0.11231 Eigenvalues --- 0.12452 0.13542 0.15226 0.16393 0.17909 Eigenvalues --- 0.18979 0.24173 0.25064 0.26783 0.29144 Eigenvalues --- 0.30370 0.30870 0.33413 0.37567 0.39711 Eigenvalues --- 0.39735 0.40317 0.40448 0.40550 0.40677 Eigenvalues --- 0.41820 0.42205 0.43793 0.45090 0.50384 Eigenvalues --- 0.81139 0.96597 0.97349 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.66105 0.58053 -0.13559 0.11229 0.10265 D6 D58 D46 R7 R1 1 -0.10121 -0.09789 -0.09405 -0.09118 -0.09099 RFO step: Lambda0=1.435723272D-04 Lambda=-2.21945074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06763560 RMS(Int)= 0.00204721 Iteration 2 RMS(Cart)= 0.00216820 RMS(Int)= 0.00090051 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00090050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61254 0.00734 0.00000 0.03025 0.03012 2.64266 R2 2.65377 0.00199 0.00000 0.01092 0.01106 2.66483 R3 2.07410 0.00114 0.00000 0.00094 0.00094 2.07504 R4 4.39879 -0.01317 0.00000 -0.19756 -0.19763 4.20116 R5 2.07618 0.00212 0.00000 0.00215 0.00215 2.07832 R6 2.82587 -0.00001 0.00000 -0.01178 -0.01234 2.81353 R7 2.61873 0.00422 0.00000 0.01282 0.01309 2.63181 R8 4.20595 -0.00744 0.00000 -0.01627 -0.01591 4.19004 R9 2.08092 0.00195 0.00000 0.00196 0.00196 2.08287 R10 2.82956 -0.00091 0.00000 -0.01140 -0.01137 2.81819 R11 2.07483 0.00098 0.00000 0.00185 0.00185 2.07668 R12 2.05979 0.00146 0.00000 0.00148 0.00148 2.06128 R13 2.64599 0.00096 0.00000 0.01402 0.01486 2.66085 R14 2.82561 -0.00142 0.00000 -0.00877 -0.00870 2.81691 R15 2.06354 0.00142 0.00000 0.00013 0.00013 2.06367 R16 2.83879 -0.00188 0.00000 -0.01602 -0.01589 2.82290 R17 2.11291 0.00276 0.00000 0.00901 0.00901 2.12193 R18 2.11288 0.00245 0.00000 0.00945 0.00945 2.12233 R19 2.89147 0.00024 0.00000 0.00475 0.00412 2.89559 R20 2.10698 0.00221 0.00000 0.00841 0.00841 2.11539 R21 2.12280 0.00282 0.00000 0.00770 0.00770 2.13050 R22 2.30689 -0.00226 0.00000 -0.00022 -0.00022 2.30667 R23 2.66276 0.00015 0.00000 0.00118 0.00085 2.66361 R24 2.30797 -0.00253 0.00000 -0.00074 -0.00074 2.30723 R25 2.65606 0.00012 0.00000 0.00549 0.00527 2.66133 A1 2.05128 -0.00109 0.00000 0.00072 -0.00007 2.05122 A2 2.12907 0.00026 0.00000 -0.00620 -0.00621 2.12286 A3 2.10101 0.00078 0.00000 0.00300 0.00286 2.10387 A4 1.64279 -0.00433 0.00000 -0.05521 -0.05513 1.58767 A5 2.04386 0.00199 0.00000 0.04630 0.04340 2.08725 A6 2.00731 0.00345 0.00000 0.03443 0.03291 2.04022 A7 1.79086 -0.00206 0.00000 -0.05309 -0.05193 1.73893 A8 1.83200 -0.00182 0.00000 -0.00331 -0.00263 1.82937 A9 2.05758 -0.00033 0.00000 -0.01035 -0.01331 2.04428 A10 1.73200 -0.00481 0.00000 -0.08743 -0.08681 1.64519 A11 2.01862 0.00208 0.00000 0.04503 0.04240 2.06102 A12 2.07928 0.00245 0.00000 0.02712 0.02494 2.10422 A13 1.78311 -0.00088 0.00000 -0.01819 -0.01704 1.76606 A14 1.70572 -0.00202 0.00000 -0.00700 -0.00656 1.69916 A15 2.04004 -0.00019 0.00000 -0.00911 -0.01133 2.02871 A16 2.05933 0.00022 0.00000 0.00773 0.00714 2.06646 A17 2.10173 0.00012 0.00000 -0.00263 -0.00276 2.09897 A18 2.11902 -0.00042 0.00000 -0.00787 -0.00785 2.11117 A19 1.67798 -0.00458 0.00000 -0.10550 -0.10463 1.57335 A20 1.85483 0.00254 0.00000 0.04294 0.04273 1.89756 A21 1.75017 -0.00284 0.00000 -0.01933 -0.01894 1.73123 A22 2.20330 0.00064 0.00000 0.00595 0.00485 2.20815 A23 2.03251 0.00173 0.00000 0.04775 0.04489 2.07740 A24 1.86420 0.00075 0.00000 0.00325 0.00293 1.86713 A25 1.86293 -0.00002 0.00000 -0.01861 -0.01867 1.84425 A26 1.68522 -0.00316 0.00000 -0.06413 -0.06342 1.62179 A27 1.79674 -0.00203 0.00000 -0.00800 -0.00764 1.78909 A28 2.19491 0.00122 0.00000 0.01524 0.01230 2.20721 A29 1.85641 0.00085 0.00000 0.00529 0.00459 1.86100 A30 2.01035 0.00154 0.00000 0.04637 0.04477 2.05512 A31 1.91029 0.00045 0.00000 0.01363 0.01347 1.92376 A32 1.91381 -0.00156 0.00000 -0.01572 -0.01549 1.89832 A33 1.95024 0.00209 0.00000 0.01473 0.01448 1.96472 A34 1.86966 -0.00045 0.00000 -0.01314 -0.01312 1.85653 A35 1.91306 -0.00096 0.00000 -0.00412 -0.00390 1.90917 A36 1.90503 0.00034 0.00000 0.00336 0.00309 1.90812 A37 1.96729 0.00013 0.00000 0.00798 0.00758 1.97487 A38 1.96767 -0.00077 0.00000 -0.01554 -0.01526 1.95241 A39 1.82018 0.00092 0.00000 0.01625 0.01615 1.83633 A40 1.92331 0.00076 0.00000 0.00016 0.00048 1.92379 A41 1.89164 -0.00035 0.00000 0.00075 0.00045 1.89209 A42 1.88792 -0.00072 0.00000 -0.00902 -0.00900 1.87891 A43 2.33682 0.00367 0.00000 0.01505 0.01515 2.35196 A44 1.90719 -0.00200 0.00000 -0.00485 -0.00505 1.90214 A45 2.03906 -0.00168 0.00000 -0.01026 -0.01018 2.02888 A46 2.33074 0.00368 0.00000 0.01748 0.01754 2.34828 A47 1.90951 -0.00186 0.00000 -0.00416 -0.00427 1.90523 A48 2.04244 -0.00183 0.00000 -0.01345 -0.01340 2.02904 A49 1.85982 0.00261 0.00000 0.01566 0.01478 1.87460 D1 -1.21324 -0.00176 0.00000 -0.03182 -0.03108 -1.24432 D2 -3.07072 0.00255 0.00000 0.04917 0.05215 -3.01856 D3 0.68261 -0.00524 0.00000 -0.05605 -0.05635 0.62626 D4 1.86373 -0.00270 0.00000 -0.07574 -0.07583 1.78791 D5 0.00625 0.00161 0.00000 0.00526 0.00741 0.01366 D6 -2.52361 -0.00618 0.00000 -0.09996 -0.10109 -2.62470 D7 0.09848 -0.00003 0.00000 -0.01474 -0.01486 0.08362 D8 -3.12649 -0.00113 0.00000 -0.05230 -0.05333 3.10336 D9 -2.97958 0.00091 0.00000 0.02880 0.02972 -2.94986 D10 0.07863 -0.00019 0.00000 -0.00876 -0.00875 0.06988 D11 -1.22248 0.00219 0.00000 0.03423 0.03464 -1.18784 D12 1.05696 0.00172 0.00000 0.00739 0.00650 1.06346 D13 2.99510 0.00223 0.00000 0.01670 0.01514 3.01024 D14 0.85379 0.00257 0.00000 0.05536 0.05716 0.91095 D15 3.13323 0.00210 0.00000 0.02852 0.02902 -3.12094 D16 -1.21182 0.00260 0.00000 0.03783 0.03767 -1.17416 D17 3.01412 0.00041 0.00000 0.01719 0.01835 3.03247 D18 -0.98963 -0.00006 0.00000 -0.00965 -0.00979 -0.99942 D19 0.94851 0.00044 0.00000 -0.00035 -0.00114 0.94737 D20 -0.87568 0.00516 0.00000 0.06862 0.06895 -0.80673 D21 -3.06681 0.00466 0.00000 0.07456 0.07457 -2.99224 D22 1.17248 0.00535 0.00000 0.08334 0.08340 1.25588 D23 0.90350 0.00042 0.00000 0.01537 0.01491 0.91841 D24 -1.28763 -0.00007 0.00000 0.02130 0.02053 -1.26710 D25 2.95166 0.00062 0.00000 0.03009 0.02935 2.98101 D26 2.88269 -0.00357 0.00000 -0.05842 -0.05718 2.82551 D27 0.69156 -0.00407 0.00000 -0.05248 -0.05155 0.64000 D28 -1.35234 -0.00337 0.00000 -0.04370 -0.04273 -1.39507 D29 1.13543 0.00119 0.00000 0.02594 0.02507 1.16049 D30 -1.92192 0.00228 0.00000 0.06362 0.06355 -1.85836 D31 3.02663 -0.00184 0.00000 -0.02919 -0.03199 2.99464 D32 -0.03071 -0.00075 0.00000 0.00849 0.00649 -0.02422 D33 -0.68460 0.00579 0.00000 0.07975 0.07999 -0.60461 D34 2.54124 0.00688 0.00000 0.11743 0.11848 2.65972 D35 -0.97909 -0.00229 0.00000 -0.03709 -0.03733 -1.01642 D36 1.29773 -0.00248 0.00000 -0.05921 -0.05874 1.23899 D37 -2.92999 -0.00238 0.00000 -0.03277 -0.03262 -2.96261 D38 -3.05490 -0.00262 0.00000 -0.05021 -0.05132 -3.10622 D39 -0.77808 -0.00282 0.00000 -0.07233 -0.07273 -0.85081 D40 1.27739 -0.00271 0.00000 -0.04590 -0.04661 1.23078 D41 1.13838 -0.00152 0.00000 -0.03319 -0.03276 1.10562 D42 -2.86799 -0.00171 0.00000 -0.05531 -0.05417 -2.92216 D43 -0.81251 -0.00161 0.00000 -0.02887 -0.02806 -0.84057 D44 2.55634 -0.00411 0.00000 -0.04337 -0.04340 2.51295 D45 -1.68065 -0.00530 0.00000 -0.06045 -0.06051 -1.74116 D46 0.43398 -0.00457 0.00000 -0.05724 -0.05778 0.37620 D47 0.72138 0.00210 0.00000 0.05631 0.05678 0.77816 D48 2.76758 0.00091 0.00000 0.03923 0.03967 2.80724 D49 -1.40098 0.00164 0.00000 0.04245 0.04240 -1.35858 D50 -1.16171 0.00435 0.00000 0.08428 0.08349 -1.07822 D51 0.88448 0.00315 0.00000 0.06720 0.06638 0.95086 D52 2.99911 0.00388 0.00000 0.07041 0.06911 3.06822 D53 -0.03274 0.00013 0.00000 0.01536 0.01570 -0.01703 D54 -1.97554 0.00375 0.00000 0.11072 0.11110 -1.86444 D55 1.87661 -0.00180 0.00000 0.00083 0.00130 1.87792 D56 1.89792 -0.00351 0.00000 -0.08756 -0.08704 1.81088 D57 -0.04489 0.00011 0.00000 0.00781 0.00836 -0.03653 D58 -2.47592 -0.00544 0.00000 -0.10209 -0.10144 -2.57736 D59 -1.88978 0.00199 0.00000 0.01844 0.01833 -1.87145 D60 2.45060 0.00560 0.00000 0.11381 0.11372 2.56432 D61 0.01957 0.00006 0.00000 0.00392 0.00393 0.02350 D62 1.04235 -0.00140 0.00000 -0.01085 -0.01129 1.03106 D63 -2.08157 -0.00088 0.00000 -0.00572 -0.00581 -2.08737 D64 -0.74172 0.00493 0.00000 0.10759 0.10910 -0.63262 D65 2.41755 0.00546 0.00000 0.11271 0.11458 2.53213 D66 2.97317 0.00048 0.00000 0.02936 0.02865 3.00182 D67 -0.15074 0.00100 0.00000 0.03448 0.03413 -0.11662 D68 -1.03223 -0.00086 0.00000 -0.05804 -0.05783 -1.09006 D69 2.07331 -0.00158 0.00000 -0.06307 -0.06279 2.01052 D70 -2.98794 -0.00032 0.00000 -0.03614 -0.03577 -3.02371 D71 0.11760 -0.00103 0.00000 -0.04117 -0.04073 0.07687 D72 0.77840 -0.00508 0.00000 -0.12042 -0.12104 0.65736 D73 -2.39924 -0.00580 0.00000 -0.12545 -0.12600 -2.52524 D74 0.31012 -0.00039 0.00000 -0.01145 -0.01175 0.29836 D75 2.52507 -0.00072 0.00000 -0.02584 -0.02585 2.49922 D76 -1.69532 -0.00136 0.00000 -0.03623 -0.03619 -1.73151 D77 -1.81064 -0.00168 0.00000 -0.03561 -0.03594 -1.84658 D78 0.40431 -0.00200 0.00000 -0.05000 -0.05003 0.35428 D79 2.46710 -0.00265 0.00000 -0.06039 -0.06037 2.40673 D80 2.42983 -0.00077 0.00000 -0.01936 -0.01971 2.41012 D81 -1.63840 -0.00110 0.00000 -0.03375 -0.03380 -1.67220 D82 0.42439 -0.00174 0.00000 -0.04414 -0.04414 0.38025 D83 0.22216 -0.00132 0.00000 -0.05835 -0.05810 0.16406 D84 -2.90516 -0.00096 0.00000 -0.05450 -0.05404 -2.95920 D85 -0.20992 0.00132 0.00000 0.06061 0.06040 -0.14952 D86 2.90234 0.00087 0.00000 0.05720 0.05714 2.95948 Item Value Threshold Converged? Maximum Force 0.013173 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.305408 0.001800 NO RMS Displacement 0.067780 0.001200 NO Predicted change in Energy=-1.486801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813873 -0.711186 -0.191508 2 6 0 0.527669 -0.945376 0.126358 3 6 0 -0.388339 1.612416 0.273406 4 6 0 -1.293558 0.608539 -0.061872 5 1 0 -1.448206 -1.495367 -0.625589 6 1 0 -2.330518 0.850123 -0.333911 7 6 0 1.188191 0.131392 -1.703043 8 1 0 0.771960 -0.662811 -2.324167 9 6 0 0.736387 1.463083 -1.631588 10 1 0 -0.077092 1.904437 -2.211264 11 1 0 -0.735325 2.657895 0.235502 12 1 0 0.968409 -1.933226 -0.072297 13 6 0 0.752406 1.329239 1.191309 14 1 0 1.659791 1.909139 0.873168 15 1 0 0.487811 1.694556 2.219833 16 6 0 1.098777 -0.161965 1.256315 17 1 0 2.206632 -0.298618 1.340433 18 1 0 0.629228 -0.596401 2.184671 19 6 0 2.656645 0.155648 -1.447942 20 6 0 1.938595 2.308603 -1.364619 21 8 0 2.115849 3.489724 -1.111220 22 8 0 3.512770 -0.696631 -1.272955 23 8 0 3.088518 1.495754 -1.381975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398435 0.000000 3 C 2.407561 2.720844 0.000000 4 C 1.410169 2.401448 1.392696 0.000000 5 H 1.098063 2.184490 3.404383 2.183601 0.000000 6 H 2.181324 3.406596 2.173012 1.098933 2.522870 7 C 2.646307 2.223157 2.930056 3.013336 3.279915 8 H 2.658090 2.478830 3.642848 3.316727 2.916755 9 C 3.033905 2.989082 2.217275 2.704613 3.812729 10 H 3.385815 3.735190 2.521058 2.789090 3.994119 11 H 3.396942 3.819768 1.102208 2.144742 4.301077 12 H 2.164283 1.099802 3.812067 3.402524 2.517514 13 C 2.920402 2.521606 1.491319 2.505162 4.015246 14 H 3.757480 3.160329 2.154669 3.359782 4.847327 15 H 3.646442 3.369490 2.136110 3.091745 4.692568 16 C 2.460907 1.488858 2.515165 2.838056 3.436080 17 H 3.411819 2.170527 3.394772 3.878237 4.319177 18 H 2.782435 2.090155 3.093097 3.193108 3.608522 19 C 3.791375 2.867614 3.789082 4.210748 4.500213 20 C 4.251047 3.847350 2.929578 3.877394 5.146530 21 O 5.203536 4.870731 3.422343 4.585456 6.147312 22 O 4.459774 3.306173 4.789738 5.125523 5.066394 23 O 4.638584 3.846055 3.852588 4.661804 5.486419 6 7 8 9 10 6 H 0.000000 7 C 3.843489 0.000000 8 H 3.984402 1.090781 0.000000 9 C 3.386088 1.408060 2.236148 0.000000 10 H 3.116722 2.236720 2.706362 1.092047 0.000000 11 H 2.477279 3.720362 4.455436 2.660740 2.643413 12 H 4.324164 2.640130 2.592965 3.744348 4.516183 13 C 3.472789 3.162597 4.040695 2.826113 3.549144 14 H 4.301293 3.165384 4.198348 2.706556 3.539845 15 H 3.895851 4.280534 5.126973 3.866369 4.471888 16 C 3.913209 2.975206 3.630084 3.333480 4.204377 17 H 4.970791 3.238036 3.952242 3.754746 4.762709 18 H 4.146780 3.994552 4.511586 4.337832 5.106595 19 C 5.157049 1.490644 2.233759 2.330344 3.333803 20 C 4.627618 2.327635 3.333327 1.493814 2.223320 21 O 5.228946 3.534005 4.529991 2.506186 2.920996 22 O 6.117047 2.504849 2.935683 3.535716 4.531346 23 O 5.557089 2.361316 3.303570 2.365565 3.297853 11 12 13 14 15 11 H 0.000000 12 H 4.906715 0.000000 13 C 2.211840 3.505287 0.000000 14 H 2.589177 4.016925 1.122874 0.000000 15 H 2.522232 4.318060 1.123089 1.798079 0.000000 16 C 3.515338 2.218011 1.532282 2.179681 2.179063 17 H 4.314737 2.490170 2.187906 2.321974 2.774965 18 H 4.031340 2.645005 2.170260 3.009955 2.295586 19 C 4.538798 3.017605 3.459637 3.075061 4.530414 20 C 3.135640 4.539215 2.983114 2.290195 3.915370 21 O 3.261103 5.639536 3.439231 2.577602 4.119350 22 O 5.619129 3.073194 4.218573 3.850898 5.202665 23 O 4.311448 4.238872 3.479503 2.701448 4.447046 16 17 18 19 20 16 C 0.000000 17 H 1.119416 0.000000 18 H 1.127411 1.813729 0.000000 19 C 3.137011 2.860753 4.227514 0.000000 20 C 3.698418 3.766531 4.769795 2.271069 0.000000 21 O 4.469283 4.513356 5.456130 3.394393 1.220932 22 O 3.537010 2.948595 4.503336 1.220636 3.393798 23 O 3.696982 3.377722 4.811048 1.409522 1.408314 21 22 23 21 O 0.000000 22 O 4.416233 0.000000 23 O 2.235019 2.235717 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 2.316440 0.599659 -0.745931 2 6 0 1.452432 1.304386 0.098147 3 6 0 1.330928 -1.413522 0.132828 4 6 0 2.283732 -0.808737 -0.683262 5 1 0 2.923836 1.110504 -1.504780 6 1 0 2.917590 -1.407723 -1.351912 7 6 0 -0.303318 0.675691 -1.112024 8 1 0 0.045774 1.290223 -1.942860 9 6 0 -0.389329 -0.729525 -1.087488 10 1 0 -0.149112 -1.408889 -1.908053 11 1 0 1.214750 -2.507889 0.071774 12 1 0 1.364578 2.395962 -0.003384 13 6 0 0.918817 -0.777416 1.417182 14 1 0 -0.175449 -0.948854 1.601674 15 1 0 1.464531 -1.279668 2.260549 16 6 0 1.210461 0.726523 1.448785 17 1 0 0.395841 1.267324 1.993782 18 1 0 2.169996 0.891246 2.017305 19 6 0 -1.393362 1.193864 -0.237197 20 6 0 -1.557019 -1.071241 -0.220764 21 8 0 -2.018463 -2.110446 0.223981 22 8 0 -1.700674 2.294227 0.192586 23 8 0 -2.204742 0.116177 0.171465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206185 0.8506575 0.6604866 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 467.8289157989 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) = -0.437537744232E-01 A.U. after 15 cycles Convg = 0.7146D-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 0.005234079 0.008900535 0.003530473 2 6 -0.016355314 -0.001235452 0.000559406 3 6 -0.008021174 -0.003153736 0.005269573 4 6 0.007396868 -0.006590099 -0.000617820 5 1 0.000821524 0.000642479 -0.001834952 6 1 0.000970595 0.000275958 -0.002849561 7 6 0.002829704 0.005439652 -0.000423384 8 1 -0.003151704 -0.001842309 0.002913859 9 6 0.006033412 -0.003862820 -0.005302368 10 1 -0.004781780 -0.001774007 0.005036650 11 1 0.004261868 0.001653804 -0.002602844 12 1 0.003666186 0.001314727 -0.002390807 13 6 0.002868519 -0.008151005 -0.005069471 14 1 0.000217015 0.001097144 0.002214579 15 1 -0.001185081 -0.000438480 0.000123617 16 6 -0.000741646 0.008313877 -0.002307662 17 1 0.000401597 0.000139564 -0.001731003 18 1 0.002593890 0.000101934 0.001514217 19 6 -0.000055613 -0.002301292 0.001335954 20 6 -0.002694365 0.001880928 0.002666189 21 8 0.000616686 -0.000513073 -0.003408880 22 8 -0.000113339 0.000878003 -0.002277812 23 8 -0.000811927 -0.000776333 0.005652047 ------------------------------------------------------------------- Cartesian Forces: Max 0.016355314 RMS 0.004016867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008511929 RMS 0.001696044 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 --- -0.08315 0.00047 0.00255 0.00574 0.00714 Eigenvalues --- 0.00799 0.01079 0.01388 0.01741 0.01792 Eigenvalues --- 0.01884 0.02064 0.02231 0.02722 0.02870 Eigenvalues --- 0.02951 0.03103 0.03161 0.03340 0.03573 Eigenvalues --- 0.03745 0.03883 0.03933 0.04156 0.04375 Eigenvalues --- 0.04983 0.05451 0.05898 0.06302 0.06691 Eigenvalues --- 0.07941 0.09801 0.10555 0.10964 0.11167 Eigenvalues --- 0.12374 0.13508 0.15136 0.16402 0.17794 Eigenvalues --- 0.18945 0.24284 0.25024 0.26886 0.29072 Eigenvalues --- 0.30217 0.30824 0.33382 0.37661 0.39711 Eigenvalues --- 0.39735 0.40317 0.40443 0.40542 0.40678 Eigenvalues --- 0.41817 0.42246 0.43792 0.45174 0.50345 Eigenvalues --- 0.81345 0.96592 0.97347 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.65807 0.57419 -0.13907 0.11675 0.10653 D6 D58 D46 D33 R1 1 -0.10541 -0.10062 -0.09727 0.09433 -0.09171 RFO step: Lambda0=6.855310833D-06 Lambda=-8.19191789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05382628 RMS(Int)= 0.00180960 Iteration 2 RMS(Cart)= 0.00212801 RMS(Int)= 0.00062685 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00062684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64266 -0.00830 0.00000 -0.03890 -0.03895 2.60371 R2 2.66483 -0.00851 0.00000 -0.01242 -0.01225 2.65258 R3 2.07504 -0.00021 0.00000 0.00211 0.00211 2.07715 R4 4.20116 -0.00449 0.00000 -0.09724 -0.09711 4.10405 R5 2.07832 0.00072 0.00000 0.00221 0.00221 2.08054 R6 2.81353 0.00055 0.00000 0.01658 0.01624 2.82977 R7 2.63181 -0.00430 0.00000 -0.00806 -0.00783 2.62399 R8 4.19004 -0.00351 0.00000 -0.09431 -0.09428 4.09576 R9 2.08287 0.00032 0.00000 -0.00114 -0.00114 2.08173 R10 2.81819 -0.00125 0.00000 0.00496 0.00499 2.82318 R11 2.07668 -0.00015 0.00000 0.00048 0.00048 2.07716 R12 2.06128 0.00088 0.00000 0.00423 0.00423 2.06551 R13 2.66085 -0.00560 0.00000 -0.01010 -0.00977 2.65107 R14 2.81691 -0.00052 0.00000 -0.00108 -0.00094 2.81597 R15 2.06367 0.00017 0.00000 0.00047 0.00047 2.06414 R16 2.82290 -0.00100 0.00000 -0.01031 -0.01042 2.81248 R17 2.12193 0.00011 0.00000 0.00322 0.00322 2.12515 R18 2.12233 0.00025 0.00000 0.00471 0.00471 2.12704 R19 2.89559 -0.00699 0.00000 -0.03862 -0.03910 2.85649 R20 2.11539 0.00025 0.00000 0.00482 0.00482 2.12021 R21 2.13050 0.00013 0.00000 0.00111 0.00111 2.13161 R22 2.30667 -0.00102 0.00000 0.00018 0.00018 2.30685 R23 2.66361 -0.00021 0.00000 -0.00205 -0.00202 2.66159 R24 2.30723 -0.00111 0.00000 -0.00013 -0.00013 2.30710 R25 2.66133 0.00020 0.00000 0.00005 -0.00008 2.66125 A1 2.05122 0.00127 0.00000 0.01089 0.01032 2.06153 A2 2.12286 -0.00085 0.00000 -0.00931 -0.00941 2.11345 A3 2.10387 -0.00050 0.00000 -0.00575 -0.00595 2.09792 A4 1.58767 -0.00076 0.00000 0.01931 0.01962 1.60728 A5 2.08725 0.00091 0.00000 0.04422 0.04419 2.13144 A6 2.04022 0.00097 0.00000 0.01477 0.01422 2.05445 A7 1.73893 -0.00160 0.00000 -0.04780 -0.04887 1.69005 A8 1.82937 -0.00050 0.00000 -0.05280 -0.05325 1.77612 A9 2.04428 -0.00040 0.00000 -0.01598 -0.01965 2.02463 A10 1.64519 -0.00190 0.00000 -0.01876 -0.01867 1.62652 A11 2.06102 0.00152 0.00000 0.03369 0.03279 2.09381 A12 2.10422 0.00020 0.00000 -0.00704 -0.00741 2.09682 A13 1.76606 -0.00124 0.00000 -0.04024 -0.03948 1.72658 A14 1.69916 0.00006 0.00000 -0.00896 -0.00971 1.68945 A15 2.02871 -0.00033 0.00000 0.00323 0.00215 2.03086 A16 2.06646 0.00078 0.00000 0.00571 0.00553 2.07200 A17 2.09897 -0.00045 0.00000 -0.00341 -0.00352 2.09545 A18 2.11117 -0.00040 0.00000 -0.00518 -0.00525 2.10592 A19 1.57335 -0.00095 0.00000 -0.02874 -0.02917 1.54418 A20 1.89756 -0.00039 0.00000 -0.00298 -0.00337 1.89419 A21 1.73123 -0.00043 0.00000 0.00562 0.00659 1.73782 A22 2.20815 -0.00064 0.00000 -0.01337 -0.01343 2.19472 A23 2.07740 0.00061 0.00000 0.02963 0.02990 2.10730 A24 1.86713 0.00102 0.00000 0.00112 0.00026 1.86740 A25 1.84425 -0.00003 0.00000 0.02033 0.02032 1.86457 A26 1.62179 -0.00122 0.00000 -0.05606 -0.05556 1.56624 A27 1.78909 -0.00103 0.00000 -0.02253 -0.02226 1.76683 A28 2.20721 -0.00062 0.00000 -0.00765 -0.00812 2.19909 A29 1.86100 0.00113 0.00000 0.00891 0.00806 1.86907 A30 2.05512 0.00085 0.00000 0.03535 0.03452 2.08964 A31 1.92376 -0.00006 0.00000 -0.00540 -0.00537 1.91838 A32 1.89832 0.00037 0.00000 -0.00731 -0.00721 1.89111 A33 1.96472 -0.00036 0.00000 0.01444 0.01386 1.97858 A34 1.85653 -0.00040 0.00000 -0.01337 -0.01351 1.84303 A35 1.90917 0.00074 0.00000 0.00812 0.00822 1.91738 A36 1.90812 -0.00031 0.00000 0.00186 0.00212 1.91024 A37 1.97487 -0.00051 0.00000 0.00869 0.00765 1.98253 A38 1.95241 -0.00009 0.00000 -0.02162 -0.02129 1.93112 A39 1.83633 0.00077 0.00000 0.01065 0.01074 1.84707 A40 1.92379 0.00051 0.00000 0.00109 0.00150 1.92529 A41 1.89209 -0.00025 0.00000 0.01146 0.01144 1.90353 A42 1.87891 -0.00044 0.00000 -0.00969 -0.00979 1.86912 A43 2.35196 0.00081 0.00000 0.00055 0.00127 2.35323 A44 1.90214 -0.00091 0.00000 0.00083 -0.00062 1.90152 A45 2.02888 0.00009 0.00000 -0.00128 -0.00056 2.02832 A46 2.34828 0.00102 0.00000 0.00453 0.00540 2.35368 A47 1.90523 -0.00089 0.00000 -0.00062 -0.00249 1.90274 A48 2.02904 -0.00013 0.00000 -0.00332 -0.00246 2.02658 A49 1.87460 -0.00013 0.00000 0.01007 0.00751 1.88210 D1 -1.24432 -0.00069 0.00000 0.03075 0.03106 -1.21326 D2 -3.01856 0.00149 0.00000 0.06888 0.07028 -2.94828 D3 0.62626 -0.00149 0.00000 -0.01623 -0.01643 0.60982 D4 1.78791 -0.00160 0.00000 -0.01288 -0.01288 1.77503 D5 0.01366 0.00058 0.00000 0.02526 0.02634 0.04000 D6 -2.62470 -0.00240 0.00000 -0.05986 -0.06038 -2.68508 D7 0.08362 -0.00042 0.00000 -0.03293 -0.03289 0.05072 D8 3.10336 -0.00119 0.00000 -0.05981 -0.06009 3.04327 D9 -2.94986 0.00050 0.00000 0.01045 0.01088 -2.93898 D10 0.06988 -0.00026 0.00000 -0.01643 -0.01632 0.05357 D11 -1.18784 0.00067 0.00000 -0.01119 -0.01125 -1.19909 D12 1.06346 -0.00055 0.00000 -0.03920 -0.03889 1.02457 D13 3.01024 0.00027 0.00000 -0.03648 -0.03683 2.97341 D14 0.91095 0.00125 0.00000 0.03229 0.03152 0.94246 D15 -3.12094 0.00003 0.00000 0.00428 0.00387 -3.11706 D16 -1.17416 0.00085 0.00000 0.00700 0.00593 -1.16822 D17 3.03247 -0.00003 0.00000 -0.02412 -0.02314 3.00933 D18 -0.99942 -0.00125 0.00000 -0.05213 -0.05078 -1.05020 D19 0.94737 -0.00043 0.00000 -0.04942 -0.04872 0.89864 D20 -0.80673 0.00205 0.00000 0.07134 0.07143 -0.73530 D21 -2.99224 0.00185 0.00000 0.08042 0.08049 -2.91175 D22 1.25588 0.00197 0.00000 0.09664 0.09662 1.35250 D23 0.91841 0.00122 0.00000 0.06985 0.06915 0.98756 D24 -1.26710 0.00101 0.00000 0.07893 0.07821 -1.18889 D25 2.98101 0.00113 0.00000 0.09515 0.09434 3.07535 D26 2.82551 -0.00122 0.00000 -0.02905 -0.02809 2.79742 D27 0.64000 -0.00143 0.00000 -0.01997 -0.01903 0.62097 D28 -1.39507 -0.00131 0.00000 -0.00375 -0.00290 -1.39797 D29 1.16049 0.00090 0.00000 0.00817 0.00777 1.16826 D30 -1.85836 0.00167 0.00000 0.03511 0.03500 -1.82336 D31 2.99464 -0.00128 0.00000 -0.04160 -0.04243 2.95221 D32 -0.02422 -0.00051 0.00000 -0.01466 -0.01519 -0.03941 D33 -0.60461 0.00197 0.00000 0.03163 0.03178 -0.57283 D34 2.65972 0.00274 0.00000 0.05857 0.05901 2.71873 D35 -1.01642 0.00051 0.00000 -0.01815 -0.01822 -1.03464 D36 1.23899 -0.00067 0.00000 -0.04304 -0.04336 1.19563 D37 -2.96261 -0.00032 0.00000 -0.02624 -0.02517 -2.98778 D38 -3.10622 -0.00031 0.00000 -0.04006 -0.04041 3.13656 D39 -0.85081 -0.00149 0.00000 -0.06496 -0.06555 -0.91636 D40 1.23078 -0.00114 0.00000 -0.04815 -0.04736 1.18342 D41 1.10562 0.00034 0.00000 -0.03054 -0.03068 1.07493 D42 -2.92216 -0.00084 0.00000 -0.05543 -0.05582 -2.97798 D43 -0.84057 -0.00049 0.00000 -0.03863 -0.03763 -0.87820 D44 2.51295 -0.00155 0.00000 0.03871 0.03866 2.55161 D45 -1.74116 -0.00185 0.00000 0.01536 0.01547 -1.72569 D46 0.37620 -0.00222 0.00000 0.02204 0.02215 0.39835 D47 0.77816 0.00062 0.00000 0.06807 0.06817 0.84633 D48 2.80724 0.00032 0.00000 0.04472 0.04498 2.85222 D49 -1.35858 -0.00004 0.00000 0.05140 0.05166 -1.30692 D50 -1.07822 0.00210 0.00000 0.11835 0.11812 -0.96010 D51 0.95086 0.00180 0.00000 0.09500 0.09493 1.04579 D52 3.06822 0.00144 0.00000 0.10169 0.10161 -3.11336 D53 -0.01703 0.00058 0.00000 0.03312 0.03368 0.01665 D54 -1.86444 0.00255 0.00000 0.09488 0.09474 -1.76971 D55 1.87792 -0.00014 0.00000 0.01982 0.02042 1.89834 D56 1.81088 -0.00139 0.00000 -0.01576 -0.01526 1.79562 D57 -0.03653 0.00058 0.00000 0.04600 0.04580 0.00927 D58 -2.57736 -0.00211 0.00000 -0.02906 -0.02852 -2.60587 D59 -1.87145 0.00077 0.00000 0.02749 0.02749 -1.84396 D60 2.56432 0.00275 0.00000 0.08925 0.08855 2.65287 D61 0.02350 0.00005 0.00000 0.01419 0.01423 0.03773 D62 1.03106 0.00061 0.00000 0.06400 0.06410 1.09516 D63 -2.08737 0.00103 0.00000 0.05822 0.05838 -2.02899 D64 -0.63262 0.00183 0.00000 0.08788 0.08807 -0.54455 D65 2.53213 0.00225 0.00000 0.08210 0.08235 2.61448 D66 3.00182 0.00033 0.00000 0.06334 0.06315 3.06497 D67 -0.11662 0.00074 0.00000 0.05756 0.05743 -0.05918 D68 -1.09006 -0.00087 0.00000 -0.08433 -0.08426 -1.17432 D69 2.01052 -0.00088 0.00000 -0.06534 -0.06545 1.94507 D70 -3.02371 -0.00081 0.00000 -0.10074 -0.10031 -3.12402 D71 0.07687 -0.00083 0.00000 -0.08174 -0.08151 -0.00464 D72 0.65736 -0.00263 0.00000 -0.15180 -0.15263 0.50473 D73 -2.52524 -0.00264 0.00000 -0.13281 -0.13383 -2.65907 D74 0.29836 -0.00079 0.00000 -0.07288 -0.07289 0.22547 D75 2.49922 -0.00090 0.00000 -0.09412 -0.09417 2.40505 D76 -1.73151 -0.00129 0.00000 -0.09843 -0.09838 -1.82990 D77 -1.84658 -0.00101 0.00000 -0.08176 -0.08175 -1.92834 D78 0.35428 -0.00112 0.00000 -0.10300 -0.10303 0.25124 D79 2.40673 -0.00151 0.00000 -0.10731 -0.10725 2.29948 D80 2.41012 -0.00077 0.00000 -0.07133 -0.07135 2.33877 D81 -1.67220 -0.00088 0.00000 -0.09257 -0.09263 -1.76483 D82 0.38025 -0.00127 0.00000 -0.09689 -0.09684 0.28340 D83 0.16406 -0.00135 0.00000 -0.10810 -0.10800 0.05605 D84 -2.95920 -0.00104 0.00000 -0.11269 -0.11255 -3.07175 D85 -0.14952 0.00134 0.00000 0.11715 0.11695 -0.03257 D86 2.95948 0.00136 0.00000 0.13244 0.13201 3.09149 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.303283 0.001800 NO RMS Displacement 0.053830 0.001200 NO Predicted change in Energy=-5.857239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826156 -0.692226 -0.192397 2 6 0 0.494195 -0.947189 0.107704 3 6 0 -0.380774 1.624647 0.260538 4 6 0 -1.286054 0.629486 -0.083272 5 1 0 -1.465106 -1.464549 -0.643462 6 1 0 -2.306120 0.885674 -0.402720 7 6 0 1.182801 0.110156 -1.659903 8 1 0 0.752216 -0.688350 -2.269554 9 6 0 0.720248 1.433077 -1.596504 10 1 0 -0.135065 1.840879 -2.139865 11 1 0 -0.670626 2.684290 0.178861 12 1 0 0.971140 -1.912329 -0.122884 13 6 0 0.760026 1.317590 1.174984 14 1 0 1.658376 1.928965 0.885383 15 1 0 0.484289 1.657305 2.212047 16 6 0 1.125316 -0.148866 1.206216 17 1 0 2.240360 -0.272789 1.194901 18 1 0 0.751204 -0.601322 2.169390 19 6 0 2.644729 0.145735 -1.373478 20 6 0 1.901237 2.296736 -1.323738 21 8 0 2.072611 3.494211 -1.158820 22 8 0 3.515364 -0.698642 -1.234898 23 8 0 3.048518 1.486478 -1.221485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377822 0.000000 3 C 2.402377 2.720894 0.000000 4 C 1.403687 2.385720 1.388554 0.000000 5 H 1.099181 2.161197 3.396487 2.175053 0.000000 6 H 2.173545 3.385510 2.166322 1.099188 2.507750 7 C 2.614058 2.171771 2.902851 2.975014 3.244111 8 H 2.608804 2.405189 3.610400 3.266659 2.857127 9 C 2.979899 2.936169 2.167384 2.638347 3.752372 10 H 3.269076 3.636049 2.422615 2.649872 3.864464 11 H 3.400424 3.814381 1.101603 2.160945 4.303519 12 H 2.173420 1.100974 3.805901 3.399605 2.531166 13 C 2.902597 2.517732 1.493961 2.498628 3.999783 14 H 3.768973 3.198806 2.154338 3.361042 4.858955 15 H 3.608173 3.348394 2.134897 3.075551 4.658331 16 C 2.461626 1.497451 2.511566 2.843117 3.444215 17 H 3.391761 2.164695 3.368032 3.857903 4.304689 18 H 2.841542 2.106234 3.143250 3.277162 3.683657 19 C 3.760875 2.830757 3.743108 4.165297 4.474001 20 C 4.201488 3.814687 2.858183 3.804904 5.093358 21 O 5.182960 4.880728 3.395430 4.543575 6.113128 22 O 4.464935 3.315391 4.776389 5.113098 5.073607 23 O 4.562771 3.770152 3.738386 4.562727 5.423603 6 7 8 9 10 6 H 0.000000 7 C 3.788734 0.000000 8 H 3.913571 1.093019 0.000000 9 C 3.299042 1.402888 2.225864 0.000000 10 H 2.939995 2.227675 2.683484 1.092293 0.000000 11 H 2.499619 3.666389 4.403853 2.579145 2.524809 12 H 4.318282 2.549054 2.480776 3.664184 4.402098 13 C 3.475191 3.110180 3.986064 2.774178 3.473218 14 H 4.297080 3.164288 4.198225 2.699213 3.517998 15 H 3.901128 4.227716 5.065435 3.822436 4.399595 16 C 3.928575 2.878374 3.537121 3.243742 4.091931 17 H 4.956299 3.068384 3.793378 3.607306 4.607700 18 H 4.263112 3.918667 4.439797 4.280384 5.031847 19 C 5.099097 1.490147 2.253943 2.326073 3.344864 20 C 4.532242 2.326002 3.335499 1.488301 2.240624 21 O 5.152614 3.534780 4.524488 2.503742 2.927420 22 O 6.090341 2.505121 2.950526 3.533788 4.538035 23 O 5.450091 2.359528 3.331866 2.358883 3.332300 11 12 13 14 15 11 H 0.000000 12 H 4.890332 0.000000 13 C 2.215151 3.487321 0.000000 14 H 2.548321 4.030439 1.124580 0.000000 15 H 2.553893 4.293159 1.125583 1.792294 0.000000 16 C 3.508224 2.213612 1.511591 2.168979 2.164455 17 H 4.272059 2.456740 2.172807 2.298309 2.800648 18 H 4.096223 2.649835 2.161283 2.978924 2.274744 19 C 4.454840 2.932664 3.379350 3.042245 4.450655 20 C 3.003745 4.474747 2.916282 2.252654 3.862433 21 O 3.157643 5.614007 3.450680 2.607748 4.154483 22 O 5.564661 3.030295 4.179068 3.853351 5.159393 23 O 4.150633 4.132108 3.317948 2.562651 4.288775 16 17 18 19 20 16 C 0.000000 17 H 1.121966 0.000000 18 H 1.127998 1.809737 0.000000 19 C 3.008360 2.633486 4.086006 0.000000 20 C 3.603289 3.614001 4.682227 2.276413 0.000000 21 O 4.445534 4.445045 5.440265 3.403775 1.220866 22 O 3.460292 2.776853 4.386254 1.220730 3.403761 23 O 3.502398 3.096298 4.597237 1.408453 1.408271 21 22 23 21 O 0.000000 22 O 4.434787 0.000000 23 O 2.233229 2.234474 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 2.326095 0.559153 -0.705438 2 6 0 1.457485 1.296171 0.069619 3 6 0 1.292062 -1.417153 0.186978 4 6 0 2.262526 -0.840587 -0.621634 5 1 0 2.948440 1.039394 -1.473718 6 1 0 2.874438 -1.460663 -1.291921 7 6 0 -0.253971 0.668857 -1.111053 8 1 0 0.138608 1.261363 -1.941421 9 6 0 -0.335219 -0.731060 -1.069520 10 1 0 -0.010688 -1.416588 -1.855545 11 1 0 1.104104 -2.501272 0.133262 12 1 0 1.323242 2.379890 -0.070649 13 6 0 0.852029 -0.728813 1.437770 14 1 0 -0.239561 -0.927835 1.620811 15 1 0 1.394428 -1.193588 2.307669 16 6 0 1.107002 0.761050 1.423565 17 1 0 0.227122 1.310832 1.850602 18 1 0 1.992823 0.989556 2.083477 19 6 0 -1.352996 1.194549 -0.252956 20 6 0 -1.514859 -1.075988 -0.230166 21 8 0 -2.030101 -2.117424 0.144602 22 8 0 -1.700347 2.304997 0.116413 23 8 0 -2.118787 0.112656 0.223289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269328 0.8792193 0.6740901 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 470.7076513771 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) = -0.479994782369E-01 A.U. after 15 cycles Convg = 0.4967D-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 -0.016402917 0.004776978 -0.003448478 2 6 0.015071488 0.000190012 0.009233955 3 6 0.002409645 -0.000257097 0.004823971 4 6 -0.003159464 -0.004547354 0.000072806 5 1 -0.000780167 0.000162541 -0.000768935 6 1 0.000009075 0.000035915 -0.001385094 7 6 0.003879227 -0.003604141 -0.002412816 8 1 0.000660811 -0.000511520 0.000264591 9 6 -0.001486311 0.004319418 -0.006057161 10 1 -0.001106554 0.000101275 0.000246052 11 1 0.001336309 0.000626029 0.000075547 12 1 -0.000473728 -0.000670830 0.000096627 13 6 -0.002420047 0.006747381 -0.000432461 14 1 0.000097569 0.000658528 0.002663772 15 1 -0.001307227 -0.000472732 -0.000165756 16 6 0.000883272 -0.008252727 -0.001992586 17 1 0.000324874 0.000077083 -0.001123109 18 1 0.001779234 0.000111182 0.000292000 19 6 -0.000151892 -0.002476195 0.000413829 20 6 -0.000279821 0.002935822 0.001022536 21 8 0.000142044 -0.000431202 -0.001772605 22 8 -0.000353761 0.000710170 -0.001168167 23 8 0.001328343 -0.000228539 0.001521482 ------------------------------------------------------------------- Cartesian Forces: Max 0.016402917 RMS 0.003690228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015793747 RMS 0.001710026 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 --- -0.08300 -0.00147 0.00050 0.00590 0.00726 Eigenvalues --- 0.00790 0.01077 0.01390 0.01739 0.01770 Eigenvalues --- 0.01852 0.02082 0.02217 0.02690 0.02912 Eigenvalues --- 0.02967 0.03073 0.03130 0.03363 0.03569 Eigenvalues --- 0.03708 0.03885 0.03916 0.04211 0.04330 Eigenvalues --- 0.04970 0.05515 0.06135 0.06281 0.06685 Eigenvalues --- 0.07919 0.09748 0.10484 0.10922 0.11110 Eigenvalues --- 0.12325 0.13482 0.15086 0.16405 0.17795 Eigenvalues --- 0.18945 0.24490 0.24909 0.27071 0.28872 Eigenvalues --- 0.30176 0.30780 0.33270 0.37872 0.39711 Eigenvalues --- 0.39735 0.40317 0.40436 0.40542 0.40675 Eigenvalues --- 0.41821 0.42384 0.43789 0.45290 0.50385 Eigenvalues --- 0.81264 0.96577 0.97345 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.65380 0.56876 -0.14084 0.11916 0.10998 D6 D58 D73 D46 D33 1 -0.10967 -0.10095 -0.09856 -0.09615 0.09563 RFO step: Lambda0=5.890900556D-05 Lambda=-6.96661160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07625604 RMS(Int)= 0.00388224 Iteration 2 RMS(Cart)= 0.00453315 RMS(Int)= 0.00084301 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00084292 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 0.01579 0.00000 0.10996 0.11027 2.71398 R2 2.65258 -0.00334 0.00000 -0.03182 -0.03114 2.62144 R3 2.07715 0.00065 0.00000 -0.00213 -0.00213 2.07502 R4 4.10405 0.00302 0.00000 -0.03138 -0.03235 4.07171 R5 2.08054 0.00036 0.00000 0.00265 0.00265 2.08319 R6 2.82977 -0.00249 0.00000 -0.06259 -0.06245 2.76732 R7 2.62399 0.00494 0.00000 0.02737 0.02766 2.65165 R8 4.09576 0.00495 0.00000 -0.00536 -0.00455 4.09122 R9 2.08173 0.00024 0.00000 0.00355 0.00355 2.08528 R10 2.82318 0.00019 0.00000 -0.02509 -0.02555 2.79763 R11 2.07716 0.00040 0.00000 0.00034 0.00034 2.07750 R12 2.06551 -0.00003 0.00000 0.00232 0.00232 2.06783 R13 2.65107 0.00558 0.00000 0.04824 0.04804 2.69912 R14 2.81597 -0.00044 0.00000 -0.01029 -0.01016 2.80581 R15 2.06414 0.00078 0.00000 0.00183 0.00183 2.06596 R16 2.81248 0.00140 0.00000 -0.00421 -0.00428 2.80820 R17 2.12515 -0.00025 0.00000 -0.00311 -0.00311 2.12204 R18 2.12704 0.00002 0.00000 0.00009 0.00009 2.12713 R19 2.85649 0.00667 0.00000 0.07362 0.07321 2.92971 R20 2.12021 0.00033 0.00000 0.00309 0.00309 2.12330 R21 2.13161 -0.00039 0.00000 -0.00443 -0.00443 2.12718 R22 2.30685 -0.00088 0.00000 -0.00061 -0.00061 2.30624 R23 2.66159 0.00144 0.00000 -0.00039 -0.00038 2.66121 R24 2.30710 -0.00064 0.00000 -0.00174 -0.00174 2.30537 R25 2.66125 0.00202 0.00000 0.00450 0.00437 2.66561 A1 2.06153 -0.00167 0.00000 -0.01535 -0.01642 2.04511 A2 2.11345 0.00152 0.00000 -0.00962 -0.00935 2.10410 A3 2.09792 0.00011 0.00000 0.01969 0.01976 2.11768 A4 1.60728 -0.00117 0.00000 0.03185 0.03192 1.63920 A5 2.13144 -0.00004 0.00000 -0.04908 -0.04879 2.08265 A6 2.05445 0.00023 0.00000 0.02862 0.02856 2.08301 A7 1.69005 -0.00056 0.00000 -0.02897 -0.02774 1.66232 A8 1.77612 0.00182 0.00000 -0.00896 -0.01125 1.76486 A9 2.02463 -0.00019 0.00000 0.02147 0.02159 2.04621 A10 1.62652 -0.00038 0.00000 -0.01042 -0.01201 1.61451 A11 2.09381 -0.00063 0.00000 -0.00033 -0.00044 2.09336 A12 2.09682 0.00138 0.00000 0.02399 0.02163 2.11845 A13 1.72658 -0.00039 0.00000 -0.05572 -0.05545 1.67113 A14 1.68945 0.00109 0.00000 0.07667 0.07731 1.76676 A15 2.03086 -0.00085 0.00000 -0.02692 -0.02467 2.00619 A16 2.07200 0.00065 0.00000 -0.02055 -0.02142 2.05058 A17 2.09545 -0.00052 0.00000 0.01876 0.01925 2.11471 A18 2.10592 -0.00015 0.00000 0.00040 0.00076 2.10668 A19 1.54418 -0.00002 0.00000 0.01422 0.01499 1.55917 A20 1.89419 -0.00011 0.00000 -0.00302 -0.00430 1.88989 A21 1.73782 0.00020 0.00000 0.01539 0.01570 1.75353 A22 2.19472 0.00021 0.00000 -0.00871 -0.00832 2.18641 A23 2.10730 -0.00047 0.00000 -0.00207 -0.00219 2.10511 A24 1.86740 0.00020 0.00000 -0.00256 -0.00313 1.86427 A25 1.86457 -0.00087 0.00000 -0.02067 -0.02143 1.84314 A26 1.56624 -0.00010 0.00000 0.01411 0.01380 1.58004 A27 1.76683 0.00120 0.00000 -0.00711 -0.00620 1.76063 A28 2.19909 0.00080 0.00000 -0.00166 -0.00087 2.19822 A29 1.86907 -0.00083 0.00000 -0.00823 -0.00947 1.85960 A30 2.08964 -0.00001 0.00000 0.01716 0.01751 2.10715 A31 1.91838 0.00071 0.00000 0.02592 0.02775 1.94613 A32 1.89111 -0.00045 0.00000 -0.00602 -0.00569 1.88541 A33 1.97858 -0.00004 0.00000 -0.00871 -0.01279 1.96579 A34 1.84303 -0.00037 0.00000 0.00291 0.00231 1.84533 A35 1.91738 -0.00043 0.00000 0.00106 0.00200 1.91938 A36 1.91024 0.00056 0.00000 -0.01468 -0.01338 1.89686 A37 1.98253 -0.00051 0.00000 -0.00908 -0.01250 1.97003 A38 1.93112 0.00006 0.00000 0.00349 0.00365 1.93477 A39 1.84707 0.00034 0.00000 0.03055 0.03204 1.87911 A40 1.92529 0.00049 0.00000 -0.02078 -0.01962 1.90566 A41 1.90353 -0.00011 0.00000 0.00042 0.00119 1.90472 A42 1.86912 -0.00027 0.00000 -0.00209 -0.00279 1.86633 A43 2.35323 0.00007 0.00000 0.00079 0.00146 2.35469 A44 1.90152 0.00006 0.00000 0.00476 0.00297 1.90449 A45 2.02832 -0.00012 0.00000 -0.00510 -0.00442 2.02389 A46 2.35368 0.00013 0.00000 -0.00112 -0.00035 2.35333 A47 1.90274 -0.00029 0.00000 0.00293 0.00075 1.90350 A48 2.02658 0.00017 0.00000 -0.00112 -0.00036 2.02622 A49 1.88210 0.00088 0.00000 0.00833 0.00549 1.88760 D1 -1.21326 -0.00117 0.00000 0.03907 0.03975 -1.17351 D2 -2.94828 0.00025 0.00000 0.05998 0.05991 -2.88837 D3 0.60982 0.00031 0.00000 0.05136 0.05077 0.66060 D4 1.77503 -0.00140 0.00000 0.00167 0.00264 1.77767 D5 0.04000 0.00002 0.00000 0.02259 0.02281 0.06281 D6 -2.68508 0.00007 0.00000 0.01397 0.01367 -2.67141 D7 0.05072 -0.00021 0.00000 -0.06934 -0.06939 -0.01866 D8 3.04327 -0.00034 0.00000 -0.07980 -0.07967 2.96360 D9 -2.93898 -0.00010 0.00000 -0.02966 -0.02929 -2.96827 D10 0.05357 -0.00024 0.00000 -0.04011 -0.03957 0.01400 D11 -1.19909 -0.00013 0.00000 -0.04817 -0.04833 -1.24741 D12 1.02457 0.00006 0.00000 -0.05253 -0.05223 0.97234 D13 2.97341 0.00034 0.00000 -0.04971 -0.05033 2.92308 D14 0.94246 -0.00043 0.00000 -0.09616 -0.09630 0.84617 D15 -3.11706 -0.00024 0.00000 -0.10052 -0.10020 3.06592 D16 -1.16822 0.00003 0.00000 -0.09770 -0.09830 -1.26653 D17 3.00933 -0.00035 0.00000 -0.08456 -0.08433 2.92500 D18 -1.05020 -0.00016 0.00000 -0.08892 -0.08823 -1.13843 D19 0.89864 0.00011 0.00000 -0.08610 -0.08633 0.81231 D20 -0.73530 0.00074 0.00000 0.07560 0.07625 -0.65905 D21 -2.91175 0.00042 0.00000 0.10738 0.10859 -2.80316 D22 1.35250 0.00053 0.00000 0.09118 0.09175 1.44424 D23 0.98756 0.00047 0.00000 0.11604 0.11578 1.10333 D24 -1.18889 0.00016 0.00000 0.14782 0.14811 -1.04077 D25 3.07535 0.00026 0.00000 0.13162 0.13127 -3.07656 D26 2.79742 0.00077 0.00000 0.08459 0.08413 2.88155 D27 0.62097 0.00045 0.00000 0.11638 0.11647 0.73744 D28 -1.39797 0.00056 0.00000 0.10017 0.09963 -1.29834 D29 1.16826 0.00110 0.00000 0.06341 0.06428 1.23254 D30 -1.82336 0.00126 0.00000 0.07233 0.07286 -1.75050 D31 2.95221 0.00030 0.00000 -0.00803 -0.00750 2.94471 D32 -0.03941 0.00046 0.00000 0.00089 0.00108 -0.03833 D33 -0.57283 -0.00017 0.00000 -0.02357 -0.02323 -0.59607 D34 2.71873 0.00000 0.00000 -0.01465 -0.01465 2.70408 D35 -1.03464 -0.00189 0.00000 -0.08978 -0.08945 -1.12409 D36 1.19563 -0.00127 0.00000 -0.09094 -0.09017 1.10546 D37 -2.98778 -0.00117 0.00000 -0.07092 -0.06979 -3.05756 D38 3.13656 -0.00110 0.00000 -0.07830 -0.07939 3.05716 D39 -0.91636 -0.00048 0.00000 -0.07945 -0.08011 -0.99647 D40 1.18342 -0.00038 0.00000 -0.05944 -0.05973 1.12369 D41 1.07493 -0.00040 0.00000 -0.05675 -0.05775 1.01719 D42 -2.97798 0.00022 0.00000 -0.05791 -0.05847 -3.03645 D43 -0.87820 0.00032 0.00000 -0.03789 -0.03808 -0.91628 D44 2.55161 0.00112 0.00000 0.16098 0.16144 2.71305 D45 -1.72569 0.00081 0.00000 0.17495 0.17600 -1.54969 D46 0.39835 0.00118 0.00000 0.14626 0.14708 0.54543 D47 0.84633 0.00063 0.00000 0.12227 0.12179 0.96812 D48 2.85222 0.00032 0.00000 0.13624 0.13634 2.98856 D49 -1.30692 0.00069 0.00000 0.10756 0.10742 -1.19950 D50 -0.96010 0.00070 0.00000 0.15113 0.15099 -0.80911 D51 1.04579 0.00039 0.00000 0.16510 0.16554 1.21133 D52 -3.11336 0.00075 0.00000 0.13642 0.13662 -2.97674 D53 0.01665 -0.00033 0.00000 0.05759 0.05665 0.07330 D54 -1.76971 0.00013 0.00000 0.05646 0.05616 -1.71355 D55 1.89834 0.00031 0.00000 0.03747 0.03723 1.93556 D56 1.79562 -0.00033 0.00000 0.06971 0.06895 1.86457 D57 0.00927 0.00013 0.00000 0.06858 0.06845 0.07772 D58 -2.60587 0.00031 0.00000 0.04960 0.04952 -2.55636 D59 -1.84396 -0.00060 0.00000 0.04251 0.04202 -1.80194 D60 2.65287 -0.00014 0.00000 0.04138 0.04152 2.69439 D61 0.03773 0.00004 0.00000 0.02240 0.02259 0.06032 D62 1.09516 0.00046 0.00000 0.08703 0.08795 1.18312 D63 -2.02899 0.00011 0.00000 0.05265 0.05355 -1.97544 D64 -0.54455 0.00046 0.00000 0.06130 0.06111 -0.48344 D65 2.61448 0.00010 0.00000 0.02693 0.02671 2.64119 D66 3.06497 0.00049 0.00000 0.08913 0.08861 -3.12961 D67 -0.05918 0.00013 0.00000 0.05476 0.05421 -0.00498 D68 -1.17432 -0.00124 0.00000 -0.16253 -0.16277 -1.33709 D69 1.94507 -0.00092 0.00000 -0.12103 -0.12117 1.82390 D70 -3.12402 -0.00050 0.00000 -0.13414 -0.13380 3.02537 D71 -0.00464 -0.00017 0.00000 -0.09263 -0.09219 -0.09683 D72 0.50473 -0.00065 0.00000 -0.14561 -0.14553 0.35921 D73 -2.65907 -0.00032 0.00000 -0.10411 -0.10392 -2.76299 D74 0.22547 -0.00046 0.00000 -0.15300 -0.15197 0.07350 D75 2.40505 -0.00037 0.00000 -0.17165 -0.17130 2.23375 D76 -1.82990 -0.00048 0.00000 -0.18600 -0.18519 -2.01509 D77 -1.92834 -0.00103 0.00000 -0.18136 -0.18046 -2.10879 D78 0.25124 -0.00094 0.00000 -0.20001 -0.19979 0.05145 D79 2.29948 -0.00105 0.00000 -0.21435 -0.21368 2.08580 D80 2.33877 -0.00065 0.00000 -0.17710 -0.17677 2.16200 D81 -1.76483 -0.00057 0.00000 -0.19575 -0.19610 -1.96094 D82 0.28340 -0.00068 0.00000 -0.21010 -0.20999 0.07341 D83 0.05605 -0.00021 0.00000 -0.11223 -0.11204 -0.05599 D84 -3.07175 -0.00049 0.00000 -0.13945 -0.13919 3.07224 D85 -0.03257 0.00027 0.00000 0.12668 0.12683 0.09426 D86 3.09149 0.00052 0.00000 0.15943 0.15968 -3.03201 Item Value Threshold Converged? Maximum Force 0.015794 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.390473 0.001800 NO RMS Displacement 0.076271 0.001200 NO Predicted change in Energy=-7.021276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893817 -0.659195 -0.166587 2 6 0 0.486091 -0.934730 0.120696 3 6 0 -0.343471 1.621254 0.265770 4 6 0 -1.302949 0.664589 -0.099118 5 1 0 -1.540091 -1.435352 -0.597435 6 1 0 -2.293033 0.973341 -0.463823 7 6 0 1.208254 0.082852 -1.635875 8 1 0 0.812703 -0.729310 -2.253379 9 6 0 0.709711 1.421170 -1.615162 10 1 0 -0.166428 1.788136 -2.156397 11 1 0 -0.566954 2.696023 0.153533 12 1 0 0.908554 -1.916141 -0.150573 13 6 0 0.731549 1.304732 1.233165 14 1 0 1.625541 1.968310 1.086793 15 1 0 0.348284 1.532653 2.266704 16 6 0 1.162453 -0.183578 1.180313 17 1 0 2.278285 -0.240950 1.061534 18 1 0 0.911449 -0.675393 2.161238 19 6 0 2.658306 0.159829 -1.326083 20 6 0 1.880148 2.305174 -1.376588 21 8 0 2.058506 3.511962 -1.365449 22 8 0 3.561986 -0.654008 -1.223981 23 8 0 3.017650 1.507597 -1.132251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436175 0.000000 3 C 2.385427 2.691147 0.000000 4 C 1.387207 2.409731 1.403193 0.000000 5 H 1.098053 2.207204 3.394093 2.171245 0.000000 6 H 2.170559 3.421393 2.180113 1.099366 2.527167 7 C 2.669859 2.154654 2.896686 3.001030 3.307069 8 H 2.696632 2.405224 3.634282 3.325624 2.962479 9 C 2.999598 2.934872 2.164979 2.630894 3.775857 10 H 3.236953 3.609007 2.434356 2.605079 3.835125 11 H 3.386267 3.780522 1.103481 2.175373 4.310360 12 H 2.197433 1.102375 3.775457 3.399053 2.535095 13 C 2.908286 2.512573 1.480441 2.514745 4.002437 14 H 3.849923 3.264862 2.161373 3.417912 4.943962 15 H 3.502559 3.272968 2.118988 3.012843 4.536332 16 C 2.503717 1.464405 2.522224 2.904227 3.468583 17 H 3.427162 2.139735 3.312800 3.871995 4.331140 18 H 2.945847 2.100475 3.231440 3.436323 3.768005 19 C 3.825286 2.830150 3.698706 4.177531 4.549953 20 C 4.236327 3.831740 2.847730 3.802046 5.128026 21 O 5.249003 4.945117 3.464844 4.583722 6.165684 22 O 4.579552 3.368692 4.759073 5.164456 5.199447 23 O 4.574612 3.734116 3.642048 4.521681 5.451604 6 7 8 9 10 6 H 0.000000 7 C 3.798117 0.000000 8 H 3.968265 1.094248 0.000000 9 C 3.246938 1.428310 2.245550 0.000000 10 H 2.837455 2.251374 2.702894 1.093260 0.000000 11 H 2.515574 3.630704 4.407901 2.526541 2.514053 12 H 4.324049 2.508369 2.416516 3.649960 4.347480 13 C 3.483918 3.154620 4.037313 2.850790 3.539657 14 H 4.330080 3.337964 4.369738 2.904939 3.709703 15 H 3.839943 4.251070 5.075757 3.900250 4.460272 16 C 3.997753 2.829134 3.494337 3.254977 4.097220 17 H 4.969725 2.919903 3.657195 3.519627 4.522045 18 H 4.458472 3.883438 4.416050 4.324057 5.086527 19 C 5.091273 1.484772 2.248710 2.339139 3.364510 20 C 4.474635 2.336105 3.334111 1.486036 2.250311 21 O 5.117951 3.543283 4.508751 2.500603 2.923612 22 O 6.124325 2.500535 2.936646 3.548924 4.553519 23 O 5.379181 2.357425 3.335038 2.359504 3.356476 11 12 13 14 15 11 H 0.000000 12 H 4.851975 0.000000 13 C 2.188014 3.509998 0.000000 14 H 2.491500 4.139336 1.122935 0.000000 15 H 2.580035 4.248683 1.125631 1.792589 0.000000 16 C 3.512439 2.199431 1.550334 2.203138 2.188278 17 H 4.188754 2.480248 2.193395 2.303810 2.884962 18 H 4.193208 2.623725 2.194214 2.941687 2.281171 19 C 4.361634 2.958566 3.401903 3.187346 4.486532 20 C 2.912446 4.501845 3.021750 2.499309 4.027031 21 O 3.141036 5.680019 3.658616 2.929814 4.476055 22 O 5.492577 3.128240 4.229138 3.995754 5.224390 23 O 3.989359 4.139319 3.295847 2.659771 4.321926 16 17 18 19 20 16 C 0.000000 17 H 1.123602 0.000000 18 H 1.125654 1.807299 0.000000 19 C 2.938968 2.450665 3.988799 0.000000 20 C 3.639604 3.547633 4.726348 2.282671 0.000000 21 O 4.576115 4.474695 5.593496 3.405599 1.219947 22 O 3.429242 2.653693 4.299478 1.220407 3.407144 23 O 3.413178 2.901167 4.477566 1.408253 1.410582 21 22 23 21 O 0.000000 22 O 4.431227 0.000000 23 O 2.234237 2.230976 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 2.381068 0.440091 -0.753938 2 6 0 1.481414 1.275209 -0.008420 3 6 0 1.256038 -1.390741 0.281737 4 6 0 2.244243 -0.932027 -0.602561 5 1 0 3.016253 0.867191 -1.541241 6 1 0 2.778954 -1.632969 -1.259348 7 6 0 -0.255994 0.646161 -1.116683 8 1 0 0.106802 1.210593 -1.981075 9 6 0 -0.345478 -0.777258 -1.039595 10 1 0 -0.002543 -1.484007 -1.799936 11 1 0 0.983620 -2.459964 0.296597 12 1 0 1.389442 2.341285 -0.273470 13 6 0 0.916239 -0.642645 1.513237 14 1 0 -0.129334 -0.867017 1.855901 15 1 0 1.591793 -1.004022 2.337906 16 6 0 1.103826 0.887873 1.352419 17 1 0 0.161480 1.410810 1.670226 18 1 0 1.920611 1.234271 2.045217 19 6 0 -1.336574 1.191647 -0.256835 20 6 0 -1.533514 -1.081814 -0.200476 21 8 0 -2.130971 -2.099912 0.107408 22 8 0 -1.723502 2.311932 0.034099 23 8 0 -2.056113 0.123588 0.312981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222345 0.8662432 0.6675278 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 469.5257546285 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) = -0.472268658950E-01 A.U. after 15 cycles Convg = 0.6569D-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 0.028326344 -0.003644080 0.003107933 2 6 -0.032623319 0.000833765 -0.028049787 3 6 0.002206345 0.008491880 -0.012877067 4 6 0.003394452 -0.003851526 0.003680662 5 1 0.000925934 -0.000340623 0.001110920 6 1 0.000135877 -0.000002661 0.000617247 7 6 -0.010037897 0.001962576 0.008280620 8 1 0.000785021 0.001478884 -0.000501125 9 6 -0.000482450 -0.008713093 0.008094161 10 1 0.001946065 -0.000737156 -0.001400301 11 1 -0.001693774 0.000188311 0.000395843 12 1 -0.001284178 -0.000810543 0.002150176 13 6 0.005207978 -0.018511524 0.005091289 14 1 -0.000386487 -0.000703155 -0.002453602 15 1 -0.000466042 -0.000846029 -0.000128922 16 6 0.002911468 0.023493444 0.011028341 17 1 0.000115874 -0.000158330 0.000472505 18 1 0.000525586 0.001268615 0.000758299 19 6 -0.000392387 0.001718165 -0.002579087 20 6 -0.001121884 -0.002789841 0.001928565 21 8 -0.000035560 0.001159393 0.001443176 22 8 0.000835643 -0.001292271 0.001120961 23 8 0.001207393 0.001805797 -0.001290807 ------------------------------------------------------------------- Cartesian Forces: Max 0.032623319 RMS 0.008004198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028663183 RMS 0.003349839 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 --- -0.08354 -0.00146 0.00099 0.00652 0.00729 Eigenvalues --- 0.00828 0.01079 0.01392 0.01767 0.01773 Eigenvalues --- 0.01864 0.02080 0.02288 0.02694 0.02913 Eigenvalues --- 0.02959 0.03091 0.03136 0.03350 0.03579 Eigenvalues --- 0.03714 0.03881 0.03917 0.04204 0.04326 Eigenvalues --- 0.04972 0.05518 0.06272 0.06414 0.06704 Eigenvalues --- 0.07918 0.09726 0.10440 0.10886 0.11054 Eigenvalues --- 0.12287 0.13469 0.15028 0.16403 0.17797 Eigenvalues --- 0.18986 0.24685 0.24934 0.27414 0.28746 Eigenvalues --- 0.30246 0.30758 0.33038 0.38049 0.39710 Eigenvalues --- 0.39734 0.40314 0.40434 0.40547 0.40673 Eigenvalues --- 0.41830 0.42506 0.43772 0.45390 0.50415 Eigenvalues --- 0.81245 0.96551 0.97345 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.65252 0.57035 -0.13908 0.11847 -0.11062 D46 D60 D58 R1 D33 1 -0.10763 0.10466 -0.10323 -0.09728 0.09546 RFO step: Lambda0=6.491111794D-04 Lambda=-8.65562265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.07342955 RMS(Int)= 0.00329678 Iteration 2 RMS(Cart)= 0.00416010 RMS(Int)= 0.00080914 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00080912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71398 -0.02866 0.00000 -0.11408 -0.11391 2.60007 R2 2.62144 -0.00060 0.00000 0.00486 0.00530 2.62674 R3 2.07502 -0.00074 0.00000 0.00571 0.00571 2.08073 R4 4.07171 -0.00813 0.00000 -0.07927 -0.07891 3.99280 R5 2.08319 -0.00030 0.00000 0.00358 0.00358 2.08677 R6 2.76732 0.01643 0.00000 0.09436 0.09383 2.86115 R7 2.65165 -0.00245 0.00000 -0.00023 0.00000 2.65166 R8 4.09122 -0.00908 0.00000 0.13838 0.13748 4.22869 R9 2.08528 0.00049 0.00000 -0.00146 -0.00146 2.08381 R10 2.79763 0.00267 0.00000 0.02642 0.02738 2.82500 R11 2.07750 -0.00033 0.00000 0.00023 0.00023 2.07773 R12 2.06783 -0.00110 0.00000 -0.00172 -0.00172 2.06611 R13 2.69912 -0.00877 0.00000 -0.04725 -0.04812 2.65099 R14 2.80581 0.00135 0.00000 0.01786 0.01796 2.82377 R15 2.06596 -0.00111 0.00000 -0.00237 -0.00237 2.06359 R16 2.80820 -0.00062 0.00000 0.00000 0.00001 2.80822 R17 2.12204 -0.00040 0.00000 0.00027 0.00027 2.12231 R18 2.12713 -0.00013 0.00000 0.00476 0.00476 2.13189 R19 2.92971 -0.01696 0.00000 -0.07621 -0.07558 2.85413 R20 2.12330 0.00007 0.00000 0.00320 0.00320 2.12650 R21 2.12718 -0.00001 0.00000 -0.00210 -0.00210 2.12508 R22 2.30624 0.00157 0.00000 0.00089 0.00089 2.30713 R23 2.66121 0.00060 0.00000 0.00106 0.00094 2.66215 R24 2.30537 0.00115 0.00000 0.00112 0.00112 2.30649 R25 2.66561 -0.00111 0.00000 0.00241 0.00223 2.66784 A1 2.04511 0.00289 0.00000 0.01817 0.01806 2.06318 A2 2.10410 -0.00242 0.00000 0.00032 0.00060 2.10470 A3 2.11768 -0.00030 0.00000 -0.01781 -0.01790 2.09978 A4 1.63920 0.00193 0.00000 0.06241 0.06364 1.70284 A5 2.08265 -0.00072 0.00000 0.02547 0.02475 2.10740 A6 2.08301 0.00014 0.00000 0.00402 0.00292 2.08592 A7 1.66232 0.00126 0.00000 0.01204 0.00925 1.67156 A8 1.76486 -0.00223 0.00000 -0.05811 -0.05842 1.70644 A9 2.04621 0.00018 0.00000 -0.03540 -0.03402 2.01220 A10 1.61451 -0.00133 0.00000 -0.00311 -0.00432 1.61019 A11 2.09336 0.00201 0.00000 0.01696 0.01692 2.11028 A12 2.11845 -0.00316 0.00000 -0.04345 -0.04390 2.07455 A13 1.67113 0.00113 0.00000 0.02363 0.02399 1.69512 A14 1.76676 0.00060 0.00000 -0.02848 -0.02976 1.73700 A15 2.00619 0.00106 0.00000 0.02997 0.03073 2.03692 A16 2.05058 -0.00032 0.00000 0.01148 0.01114 2.06172 A17 2.11471 0.00013 0.00000 -0.01399 -0.01396 2.10075 A18 2.10668 0.00009 0.00000 -0.00330 -0.00377 2.10291 A19 1.55917 0.00020 0.00000 0.01509 0.01472 1.57390 A20 1.88989 -0.00014 0.00000 -0.01307 -0.01380 1.87609 A21 1.75353 0.00064 0.00000 -0.00800 -0.00697 1.74656 A22 2.18641 -0.00003 0.00000 0.02643 0.02759 2.21399 A23 2.10511 0.00000 0.00000 -0.02292 -0.02295 2.08216 A24 1.86427 -0.00032 0.00000 -0.00249 -0.00357 1.86070 A25 1.84314 0.00127 0.00000 0.02648 0.02540 1.86854 A26 1.58004 0.00122 0.00000 -0.00123 -0.00040 1.57963 A27 1.76063 -0.00315 0.00000 -0.07682 -0.07702 1.68360 A28 2.19822 -0.00190 0.00000 0.00549 0.00549 2.20370 A29 1.85960 0.00202 0.00000 0.01489 0.01515 1.87475 A30 2.10715 0.00000 0.00000 0.00281 0.00144 2.10859 A31 1.94613 -0.00182 0.00000 -0.00497 -0.00441 1.94172 A32 1.88541 0.00061 0.00000 -0.03723 -0.03676 1.84866 A33 1.96579 0.00091 0.00000 0.00999 0.00786 1.97365 A34 1.84533 0.00105 0.00000 0.01153 0.01093 1.85627 A35 1.91938 0.00034 0.00000 0.01560 0.01631 1.93569 A36 1.89686 -0.00106 0.00000 0.00427 0.00468 1.90155 A37 1.97003 -0.00062 0.00000 0.01523 0.01143 1.98146 A38 1.93477 0.00054 0.00000 -0.03657 -0.03558 1.89919 A39 1.87911 0.00092 0.00000 -0.00038 0.00066 1.87977 A40 1.90566 0.00018 0.00000 0.02130 0.02323 1.92889 A41 1.90472 -0.00068 0.00000 0.00526 0.00565 1.91037 A42 1.86633 -0.00034 0.00000 -0.00582 -0.00671 1.85962 A43 2.35469 -0.00042 0.00000 -0.00564 -0.00561 2.34908 A44 1.90449 0.00042 0.00000 0.00110 0.00103 1.90552 A45 2.02389 0.00001 0.00000 0.00454 0.00458 2.02848 A46 2.35333 -0.00004 0.00000 0.00297 0.00303 2.35635 A47 1.90350 0.00032 0.00000 -0.00135 -0.00165 1.90185 A48 2.02622 -0.00029 0.00000 -0.00194 -0.00187 2.02435 A49 1.88760 -0.00235 0.00000 -0.01059 -0.01104 1.87656 D1 -1.17351 0.00059 0.00000 -0.01415 -0.01406 -1.18758 D2 -2.88837 -0.00187 0.00000 -0.06797 -0.06839 -2.95676 D3 0.66060 -0.00083 0.00000 -0.04367 -0.04329 0.61730 D4 1.77767 0.00155 0.00000 -0.01211 -0.01149 1.76618 D5 0.06281 -0.00090 0.00000 -0.06593 -0.06581 -0.00300 D6 -2.67141 0.00014 0.00000 -0.04163 -0.04071 -2.71212 D7 -0.01866 0.00066 0.00000 -0.00356 -0.00218 -0.02085 D8 2.96360 -0.00006 0.00000 -0.04480 -0.04350 2.92011 D9 -2.96827 -0.00007 0.00000 -0.00776 -0.00689 -2.97516 D10 0.01400 -0.00079 0.00000 -0.04901 -0.04820 -0.03420 D11 -1.24741 0.00039 0.00000 -0.04505 -0.04595 -1.29336 D12 0.97234 0.00041 0.00000 -0.01349 -0.01359 0.95875 D13 2.92308 0.00029 0.00000 -0.02400 -0.02486 2.89822 D14 0.84617 0.00011 0.00000 -0.00859 -0.00804 0.83812 D15 3.06592 0.00013 0.00000 0.02297 0.02431 3.09024 D16 -1.26653 0.00000 0.00000 0.01245 0.01305 -1.25348 D17 2.92500 0.00017 0.00000 -0.05460 -0.05249 2.87252 D18 -1.13843 0.00019 0.00000 -0.02304 -0.02013 -1.15856 D19 0.81231 0.00006 0.00000 -0.03356 -0.03140 0.78091 D20 -0.65905 -0.00066 0.00000 0.10779 0.10825 -0.55080 D21 -2.80316 -0.00085 0.00000 0.09628 0.09655 -2.70661 D22 1.44424 -0.00128 0.00000 0.12351 0.12299 1.56723 D23 1.10333 0.00031 0.00000 0.14769 0.14871 1.25204 D24 -1.04077 0.00012 0.00000 0.13618 0.13700 -0.90377 D25 -3.07656 -0.00031 0.00000 0.16341 0.16345 -2.91311 D26 2.88155 0.00056 0.00000 0.11781 0.11900 3.00055 D27 0.73744 0.00038 0.00000 0.10631 0.10730 0.84474 D28 -1.29834 -0.00005 0.00000 0.13354 0.13374 -1.16460 D29 1.23254 -0.00183 0.00000 -0.07132 -0.07108 1.16146 D30 -1.75050 -0.00112 0.00000 -0.02924 -0.02873 -1.77923 D31 2.94471 -0.00105 0.00000 -0.04358 -0.04340 2.90131 D32 -0.03833 -0.00033 0.00000 -0.00150 -0.00106 -0.03939 D33 -0.59607 -0.00104 0.00000 -0.02650 -0.02564 -0.62171 D34 2.70408 -0.00033 0.00000 0.01558 0.01670 2.72078 D35 -1.12409 0.00369 0.00000 0.04363 0.04293 -1.08116 D36 1.10546 0.00239 0.00000 0.05506 0.05477 1.16022 D37 -3.05756 0.00227 0.00000 0.04779 0.04820 -3.00936 D38 3.05716 0.00172 0.00000 0.02433 0.02367 3.08083 D39 -0.99647 0.00043 0.00000 0.03576 0.03551 -0.96096 D40 1.12369 0.00030 0.00000 0.02849 0.02895 1.15264 D41 1.01719 0.00017 0.00000 -0.00727 -0.00804 1.00914 D42 -3.03645 -0.00112 0.00000 0.00415 0.00380 -3.03265 D43 -0.91628 -0.00125 0.00000 -0.00311 -0.00277 -0.91905 D44 2.71305 -0.00161 0.00000 0.11083 0.11050 2.82355 D45 -1.54969 -0.00099 0.00000 0.09988 0.09997 -1.44972 D46 0.54543 -0.00135 0.00000 0.08644 0.08619 0.63162 D47 0.96812 0.00058 0.00000 0.14665 0.14613 1.11424 D48 2.98856 0.00121 0.00000 0.13570 0.13560 3.12416 D49 -1.19950 0.00085 0.00000 0.12226 0.12182 -1.07768 D50 -0.80911 -0.00134 0.00000 0.12537 0.12547 -0.68365 D51 1.21133 -0.00071 0.00000 0.11442 0.11494 1.32627 D52 -2.97674 -0.00108 0.00000 0.10097 0.10116 -2.87557 D53 0.07330 0.00172 0.00000 0.00400 0.00535 0.07865 D54 -1.71355 -0.00006 0.00000 -0.01811 -0.01744 -1.73099 D55 1.93556 -0.00051 0.00000 -0.06520 -0.06465 1.87091 D56 1.86457 0.00186 0.00000 0.02665 0.02753 1.89209 D57 0.07772 0.00008 0.00000 0.00453 0.00474 0.08246 D58 -2.55636 -0.00036 0.00000 -0.04255 -0.04247 -2.59883 D59 -1.80194 0.00119 0.00000 0.01968 0.02044 -1.78149 D60 2.69439 -0.00059 0.00000 -0.00244 -0.00234 2.69205 D61 0.06032 -0.00103 0.00000 -0.04953 -0.04956 0.01077 D62 1.18312 -0.00019 0.00000 0.07356 0.07399 1.25711 D63 -1.97544 0.00073 0.00000 0.07346 0.07400 -1.90144 D64 -0.48344 -0.00082 0.00000 0.06611 0.06630 -0.41714 D65 2.64119 0.00010 0.00000 0.06601 0.06630 2.70749 D66 -3.12961 -0.00018 0.00000 0.05518 0.05501 -3.07460 D67 -0.00498 0.00073 0.00000 0.05508 0.05501 0.05003 D68 -1.33709 0.00115 0.00000 0.01009 0.00913 -1.32796 D69 1.82390 0.00171 0.00000 0.03217 0.03102 1.85492 D70 3.02537 0.00034 0.00000 0.00627 0.00686 3.03223 D71 -0.09683 0.00090 0.00000 0.02835 0.02876 -0.06807 D72 0.35921 0.00065 0.00000 -0.03851 -0.03837 0.32084 D73 -2.76299 0.00120 0.00000 -0.01643 -0.01648 -2.77947 D74 0.07350 -0.00106 0.00000 -0.13429 -0.13426 -0.06076 D75 2.23375 -0.00067 0.00000 -0.15510 -0.15501 2.07874 D76 -2.01509 -0.00136 0.00000 -0.14715 -0.14649 -2.16158 D77 -2.10879 0.00040 0.00000 -0.14706 -0.14713 -2.25592 D78 0.05145 0.00079 0.00000 -0.16786 -0.16788 -0.11642 D79 2.08580 0.00010 0.00000 -0.15991 -0.15936 1.92644 D80 2.16200 -0.00045 0.00000 -0.17176 -0.17218 1.98982 D81 -1.96094 -0.00005 0.00000 -0.19256 -0.19293 -2.15387 D82 0.07341 -0.00074 0.00000 -0.18461 -0.18442 -0.11100 D83 -0.05599 -0.00004 0.00000 -0.03677 -0.03629 -0.09228 D84 3.07224 0.00068 0.00000 -0.03695 -0.03639 3.03585 D85 0.09426 -0.00072 0.00000 0.00462 0.00456 0.09882 D86 -3.03201 -0.00028 0.00000 0.02200 0.02172 -3.01030 Item Value Threshold Converged? Maximum Force 0.028663 0.000450 NO RMS Force 0.003350 0.000300 NO Maximum Displacement 0.418628 0.001800 NO RMS Displacement 0.073382 0.001200 NO Predicted change in Energy=-6.314918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886741 -0.641020 -0.149309 2 6 0 0.445561 -0.904875 0.070808 3 6 0 -0.376337 1.661263 0.273909 4 6 0 -1.318963 0.677097 -0.060502 5 1 0 -1.551512 -1.417385 -0.558824 6 1 0 -2.315605 0.961128 -0.427792 7 6 0 1.206837 0.050001 -1.653434 8 1 0 0.840570 -0.771917 -2.274474 9 6 0 0.737653 1.372034 -1.645152 10 1 0 -0.113828 1.758772 -2.208967 11 1 0 -0.603540 2.731981 0.140095 12 1 0 0.869247 -1.898968 -0.156528 13 6 0 0.709195 1.320888 1.243741 14 1 0 1.559828 2.050991 1.175367 15 1 0 0.259576 1.452152 2.270060 16 6 0 1.204900 -0.098861 1.103334 17 1 0 2.298890 -0.110423 0.840006 18 1 0 1.107396 -0.628976 2.090282 19 6 0 2.657551 0.109374 -1.300223 20 6 0 1.887440 2.249911 -1.305078 21 8 0 2.067414 3.456084 -1.255285 22 8 0 3.554735 -0.714795 -1.220503 23 8 0 3.012461 1.444510 -1.024488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375899 0.000000 3 C 2.395857 2.702190 0.000000 4 C 1.390012 2.373482 1.403196 0.000000 5 H 1.101075 2.155783 3.398905 2.165469 0.000000 6 H 2.164736 3.369659 2.177920 1.099487 2.501666 7 C 2.668889 2.112898 2.969387 3.051286 3.310571 8 H 2.741726 2.382028 3.727665 3.415391 3.013658 9 C 2.988074 2.866034 2.237728 2.687699 3.768453 10 H 3.255547 3.550395 2.498618 2.690404 3.857185 11 H 3.397218 3.785780 1.102707 2.185090 4.313279 12 H 2.160087 1.104270 3.796314 3.381359 2.500767 13 C 2.887331 2.529683 1.494928 2.495785 3.982232 14 H 3.871354 3.346459 2.171002 3.420876 4.971668 15 H 3.398346 3.229067 2.105405 2.919591 4.417789 16 C 2.497601 1.514056 2.507249 2.885569 3.478373 17 H 3.377650 2.158159 3.258248 3.810507 4.300055 18 H 2.998749 2.142994 3.278089 3.495556 3.835250 19 C 3.801275 2.793085 3.753762 4.203793 4.538377 20 C 4.170055 3.731588 2.822126 3.782028 5.082552 21 O 5.170732 4.838067 3.395841 4.540686 6.110023 22 O 4.569421 3.372029 4.830347 5.199605 5.196653 23 O 4.507676 3.648049 3.635487 4.503268 5.407137 6 7 8 9 10 6 H 0.000000 7 C 3.839264 0.000000 8 H 4.046618 1.093339 0.000000 9 C 3.312581 1.402845 2.236775 0.000000 10 H 2.942217 2.229949 2.705467 1.092005 0.000000 11 H 2.527762 3.699625 4.493650 2.614452 2.589410 12 H 4.289174 2.480559 2.399325 3.596216 4.307900 13 C 3.474603 3.202565 4.095720 2.889486 3.576353 14 H 4.333232 3.482912 4.515256 3.015341 3.786850 15 H 3.761790 4.272837 5.092820 3.945106 4.505012 16 C 3.982698 2.760785 3.463427 3.152147 4.020098 17 H 4.903988 2.726822 3.502036 3.288031 4.314086 18 H 4.537187 3.806088 4.375239 4.253729 5.067175 19 C 5.120439 1.494273 2.242154 2.323638 3.350652 20 C 4.482876 2.328986 3.341722 1.486044 2.250179 21 O 5.110813 3.535607 4.518836 2.502704 2.923730 22 O 6.156135 2.506983 2.912183 3.531449 4.533646 23 O 5.383121 2.366539 3.345463 2.359073 3.357891 11 12 13 14 15 11 H 0.000000 12 H 4.868549 0.000000 13 C 2.220921 3.514803 0.000000 14 H 2.493129 4.225283 1.123077 0.000000 15 H 2.630529 4.182108 1.128148 1.802114 0.000000 16 C 3.494560 2.222678 1.510340 2.180144 2.158825 17 H 4.122285 2.497169 2.176875 2.308764 2.940322 18 H 4.245770 2.591862 2.162675 2.867749 2.254376 19 C 4.425754 2.922243 3.425727 3.332179 4.505580 20 C 2.919914 4.423695 2.957672 2.509882 4.008487 21 O 3.099259 5.596378 3.556537 2.853068 4.439829 22 O 5.569806 3.121884 4.279439 4.167663 5.266665 23 O 4.011146 4.065165 3.234993 2.705055 4.293306 16 17 18 19 20 16 C 0.000000 17 H 1.125295 0.000000 18 H 1.124541 1.803259 0.000000 19 C 2.816139 2.181176 3.800481 0.000000 20 C 3.432643 3.215875 4.519394 2.274861 0.000000 21 O 4.352545 4.142922 5.366765 3.398640 1.220543 22 O 3.361743 2.487591 4.118024 1.220880 3.402426 23 O 3.190125 2.530482 4.198857 1.408752 1.411762 21 22 23 21 O 0.000000 22 O 4.428269 0.000000 23 O 2.234460 2.234968 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 2.332771 0.655907 -0.660132 2 6 0 1.358245 1.343119 0.026262 3 6 0 1.373023 -1.351459 0.228403 4 6 0 2.342598 -0.731421 -0.574364 5 1 0 2.969788 1.171705 -1.395338 6 1 0 2.961855 -1.326338 -1.260998 7 6 0 -0.295624 0.700782 -1.121110 8 1 0 0.011378 1.358989 -1.938364 9 6 0 -0.288423 -0.702043 -1.122627 10 1 0 0.093998 -1.345140 -1.918024 11 1 0 1.189589 -2.436577 0.158870 12 1 0 1.200721 2.422384 -0.146322 13 6 0 0.942886 -0.676923 1.491254 14 1 0 -0.036974 -1.085500 1.857644 15 1 0 1.712903 -0.953951 2.267815 16 6 0 0.887928 0.827529 1.369889 17 1 0 -0.157391 1.200304 1.556002 18 1 0 1.538921 1.291161 2.160993 19 6 0 -1.414690 1.121230 -0.224580 20 6 0 -1.401589 -1.153475 -0.247757 21 8 0 -1.900171 -2.233139 0.026955 22 8 0 -1.903865 2.194679 0.090003 23 8 0 -2.009405 -0.023603 0.341329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266684 0.8854806 0.6794800 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 471.3823341227 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) = -0.464351616351E-01 A.U. after 16 cycles Convg = 0.4134D-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 -0.015621462 -0.003955180 -0.005913196 2 6 0.028724977 -0.001713741 0.017973213 3 6 -0.004322733 -0.008469502 -0.002876257 4 6 0.005557701 0.019996691 -0.000890561 5 1 -0.000753004 0.000166980 0.000300377 6 1 -0.000426627 0.000302419 0.001062912 7 6 0.002752584 -0.002511212 -0.002465023 8 1 -0.001392994 0.000610250 -0.000818930 9 6 -0.002938816 0.005957474 0.001559461 10 1 -0.000421424 0.000114035 0.001690019 11 1 0.000213939 -0.001824381 0.000436182 12 1 -0.000200024 0.000260157 0.002079141 13 6 -0.008765460 0.005955348 -0.001600364 14 1 -0.000200222 -0.000475174 -0.002015711 15 1 0.001070164 0.000742236 0.000454144 16 6 -0.003001442 -0.014318314 -0.009242009 17 1 -0.000779244 -0.000084509 0.006001408 18 1 -0.000422804 -0.000492601 -0.000542412 19 6 0.002029825 -0.000633461 -0.002844138 20 6 -0.000096394 0.000629833 -0.000302557 21 8 -0.000761576 -0.000240793 0.001906030 22 8 -0.000271282 0.000100464 -0.000264447 23 8 0.000026318 -0.000117017 -0.003687280 ------------------------------------------------------------------- Cartesian Forces: Max 0.028724977 RMS 0.006076361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018346197 RMS 0.002912528 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 --- -0.08403 -0.00954 0.00279 0.00677 0.00813 Eigenvalues --- 0.00973 0.01135 0.01409 0.01769 0.01842 Eigenvalues --- 0.01887 0.02170 0.02429 0.02798 0.02940 Eigenvalues --- 0.03036 0.03089 0.03135 0.03470 0.03586 Eigenvalues --- 0.03737 0.03884 0.03934 0.04212 0.04330 Eigenvalues --- 0.04985 0.05514 0.06259 0.06549 0.06910 Eigenvalues --- 0.07926 0.09743 0.10383 0.10841 0.11025 Eigenvalues --- 0.12198 0.13451 0.14946 0.16395 0.17833 Eigenvalues --- 0.19018 0.24662 0.24948 0.27550 0.28993 Eigenvalues --- 0.30733 0.31715 0.33006 0.38161 0.39709 Eigenvalues --- 0.39735 0.40314 0.40434 0.40576 0.40673 Eigenvalues --- 0.41920 0.42568 0.43749 0.45371 0.50445 Eigenvalues --- 0.81401 0.96546 0.97347 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.65351 0.57004 -0.13895 0.11760 -0.11125 D58 D60 D46 R1 D33 1 -0.10667 0.10326 -0.10187 -0.09517 0.09399 RFO step: Lambda0=3.310489189D-06 Lambda=-1.37231244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.09063952 RMS(Int)= 0.00343088 Iteration 2 RMS(Cart)= 0.00533083 RMS(Int)= 0.00087242 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00087239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60007 0.01835 0.00000 0.04320 0.04385 2.64392 R2 2.62674 0.00767 0.00000 0.00139 0.00272 2.62946 R3 2.08073 0.00023 0.00000 -0.00128 -0.00128 2.07945 R4 3.99280 0.00765 0.00000 0.14949 0.15020 4.14300 R5 2.08677 -0.00074 0.00000 0.00006 0.00006 2.08683 R6 2.86115 -0.01108 0.00000 -0.04465 -0.04551 2.81564 R7 2.65166 -0.01284 0.00000 -0.03036 -0.02973 2.62193 R8 4.22869 -0.00215 0.00000 -0.13027 -0.13071 4.09798 R9 2.08381 -0.00187 0.00000 -0.00214 -0.00214 2.08167 R10 2.82500 -0.00314 0.00000 -0.00894 -0.00949 2.81551 R11 2.07773 0.00011 0.00000 0.00146 0.00146 2.07919 R12 2.06611 0.00047 0.00000 0.00026 0.00026 2.06637 R13 2.65099 0.00754 0.00000 0.01475 0.01364 2.66463 R14 2.82377 0.00011 0.00000 0.00020 -0.00040 2.82336 R15 2.06359 -0.00050 0.00000 -0.00097 -0.00097 2.06262 R16 2.80822 -0.00010 0.00000 -0.00101 -0.00129 2.80693 R17 2.12231 -0.00034 0.00000 0.00001 0.00001 2.12232 R18 2.13189 0.00007 0.00000 0.00078 0.00078 2.13267 R19 2.85413 0.00962 0.00000 0.03356 0.03178 2.88591 R20 2.12650 -0.00216 0.00000 -0.00249 -0.00249 2.12401 R21 2.12508 -0.00021 0.00000 0.00230 0.00230 2.12737 R22 2.30713 -0.00028 0.00000 -0.00019 -0.00019 2.30694 R23 2.66215 -0.00058 0.00000 0.00119 0.00231 2.66446 R24 2.30649 -0.00027 0.00000 -0.00018 -0.00018 2.30631 R25 2.66784 -0.00012 0.00000 -0.00304 -0.00170 2.66615 A1 2.06318 -0.00216 0.00000 0.00432 0.00306 2.06624 A2 2.10470 0.00188 0.00000 -0.00165 -0.00111 2.10360 A3 2.09978 0.00036 0.00000 -0.00143 -0.00073 2.09905 A4 1.70284 -0.00661 0.00000 -0.08996 -0.09064 1.61220 A5 2.10740 0.00113 0.00000 -0.03305 -0.03138 2.07602 A6 2.08592 -0.00158 0.00000 0.00820 0.00920 2.09513 A7 1.67156 0.00165 0.00000 0.04738 0.04569 1.71726 A8 1.70644 0.00583 0.00000 0.05030 0.05006 1.75650 A9 2.01220 0.00026 0.00000 0.02361 0.02091 2.03311 A10 1.61019 -0.00042 0.00000 -0.03181 -0.03356 1.57663 A11 2.11028 -0.00193 0.00000 -0.00020 -0.00040 2.10989 A12 2.07455 0.00075 0.00000 -0.00685 -0.00591 2.06864 A13 1.69512 -0.00122 0.00000 -0.03212 -0.03138 1.66374 A14 1.73700 0.00257 0.00000 0.06697 0.06736 1.80437 A15 2.03692 0.00083 0.00000 0.00638 0.00579 2.04270 A16 2.06172 0.00107 0.00000 -0.00151 -0.00283 2.05889 A17 2.10075 0.00019 0.00000 -0.00148 -0.00094 2.09980 A18 2.10291 -0.00098 0.00000 0.00604 0.00669 2.10960 A19 1.57390 0.00106 0.00000 0.01876 0.01848 1.59238 A20 1.87609 -0.00140 0.00000 -0.05928 -0.05929 1.81680 A21 1.74656 0.00179 0.00000 0.05952 0.06022 1.80678 A22 2.21399 0.00012 0.00000 0.00511 0.00457 2.21856 A23 2.08216 -0.00081 0.00000 -0.00642 -0.00670 2.07546 A24 1.86070 -0.00006 0.00000 -0.00647 -0.00590 1.85480 A25 1.86854 0.00124 0.00000 0.06216 0.06107 1.92962 A26 1.57963 -0.00406 0.00000 -0.07849 -0.07844 1.50119 A27 1.68360 0.00312 0.00000 -0.00030 0.00049 1.68409 A28 2.20370 0.00274 0.00000 0.01172 0.01245 2.21615 A29 1.87475 -0.00207 0.00000 0.00269 0.00165 1.87640 A30 2.10859 -0.00056 0.00000 -0.00371 -0.00380 2.10479 A31 1.94172 -0.00077 0.00000 -0.00385 -0.00353 1.93819 A32 1.84866 -0.00178 0.00000 -0.00698 -0.00662 1.84203 A33 1.97365 0.00387 0.00000 0.00750 0.00645 1.98010 A34 1.85627 0.00075 0.00000 0.01108 0.01091 1.86718 A35 1.93569 -0.00223 0.00000 0.00199 0.00169 1.93738 A36 1.90155 0.00005 0.00000 -0.01014 -0.00918 1.89237 A37 1.98146 -0.00242 0.00000 -0.00919 -0.01002 1.97144 A38 1.89919 0.00272 0.00000 0.03321 0.03357 1.93275 A39 1.87977 0.00055 0.00000 0.00378 0.00396 1.88373 A40 1.92889 -0.00055 0.00000 -0.01723 -0.01764 1.91125 A41 1.91037 0.00138 0.00000 0.01403 0.01505 1.92542 A42 1.85962 -0.00161 0.00000 -0.02526 -0.02544 1.83418 A43 2.34908 -0.00009 0.00000 -0.00226 -0.00139 2.34769 A44 1.90552 -0.00023 0.00000 0.00215 0.00041 1.90593 A45 2.02848 0.00032 0.00000 0.00002 0.00088 2.02935 A46 2.35635 -0.00069 0.00000 -0.00119 -0.00061 2.35574 A47 1.90185 0.00100 0.00000 0.00085 -0.00040 1.90145 A48 2.02435 -0.00034 0.00000 -0.00007 0.00053 2.02488 A49 1.87656 0.00149 0.00000 0.00278 0.00293 1.87949 D1 -1.18758 -0.00164 0.00000 -0.02449 -0.02414 -1.21172 D2 -2.95676 0.00030 0.00000 -0.01551 -0.01675 -2.97351 D3 0.61730 0.00076 0.00000 -0.01806 -0.01850 0.59880 D4 1.76618 -0.00111 0.00000 -0.01721 -0.01668 1.74950 D5 -0.00300 0.00083 0.00000 -0.00824 -0.00930 -0.01229 D6 -2.71212 0.00129 0.00000 -0.01079 -0.01105 -2.72317 D7 -0.02085 0.00016 0.00000 -0.00478 -0.00495 -0.02579 D8 2.92011 0.00162 0.00000 0.01291 0.01271 2.93281 D9 -2.97516 -0.00054 0.00000 -0.01201 -0.01234 -2.98750 D10 -0.03420 0.00092 0.00000 0.00568 0.00531 -0.02889 D11 -1.29336 0.00031 0.00000 0.06729 0.06669 -1.22667 D12 0.95875 0.00051 0.00000 0.06509 0.06397 1.02272 D13 2.89822 0.00073 0.00000 0.06370 0.06090 2.95911 D14 0.83812 0.00049 0.00000 0.02548 0.02473 0.86285 D15 3.09024 0.00069 0.00000 0.02327 0.02201 3.11224 D16 -1.25348 0.00091 0.00000 0.02188 0.01893 -1.23455 D17 2.87252 0.00215 0.00000 0.06843 0.06915 2.94166 D18 -1.15856 0.00235 0.00000 0.06623 0.06642 -1.09213 D19 0.78091 0.00256 0.00000 0.06483 0.06335 0.84426 D20 -0.55080 0.00058 0.00000 0.06827 0.06744 -0.48336 D21 -2.70661 0.00095 0.00000 0.07214 0.07233 -2.63428 D22 1.56723 0.00116 0.00000 0.08279 0.08281 1.65004 D23 1.25204 -0.00409 0.00000 -0.00487 -0.00664 1.24540 D24 -0.90377 -0.00372 0.00000 -0.00100 -0.00175 -0.90552 D25 -2.91311 -0.00351 0.00000 0.00965 0.00873 -2.90439 D26 3.00055 0.00077 0.00000 0.07925 0.07818 3.07873 D27 0.84474 0.00114 0.00000 0.08312 0.08307 0.92781 D28 -1.16460 0.00135 0.00000 0.09378 0.09354 -1.07106 D29 1.16146 0.00337 0.00000 0.05183 0.05153 1.21299 D30 -1.77923 0.00176 0.00000 0.03502 0.03469 -1.74454 D31 2.90131 0.00140 0.00000 -0.00544 -0.00565 2.89566 D32 -0.03939 -0.00021 0.00000 -0.02226 -0.02249 -0.06187 D33 -0.62171 0.00053 0.00000 -0.00608 -0.00596 -0.62767 D34 2.72078 -0.00108 0.00000 -0.02290 -0.02280 2.69798 D35 -1.08116 -0.00383 0.00000 0.01110 0.01337 -1.06780 D36 1.16022 -0.00218 0.00000 0.00825 0.00873 1.16895 D37 -3.00936 -0.00305 0.00000 -0.00632 -0.00403 -3.01339 D38 3.08083 -0.00165 0.00000 0.02068 0.02143 3.10226 D39 -0.96096 0.00000 0.00000 0.01783 0.01679 -0.94417 D40 1.15264 -0.00087 0.00000 0.00326 0.00403 1.15667 D41 1.00914 -0.00279 0.00000 0.00669 0.00854 1.01768 D42 -3.03265 -0.00114 0.00000 0.00384 0.00390 -3.02875 D43 -0.91905 -0.00202 0.00000 -0.01073 -0.00886 -0.92791 D44 2.82355 0.00130 0.00000 0.06217 0.06156 2.88510 D45 -1.44972 0.00080 0.00000 0.06942 0.06898 -1.38074 D46 0.63162 0.00189 0.00000 0.05671 0.05707 0.68869 D47 1.11424 0.00012 0.00000 0.06217 0.06350 1.17775 D48 3.12416 -0.00039 0.00000 0.06942 0.07092 -3.08810 D49 -1.07768 0.00070 0.00000 0.05672 0.05902 -1.01867 D50 -0.68365 -0.00014 0.00000 0.06028 0.06004 -0.62361 D51 1.32627 -0.00064 0.00000 0.06754 0.06746 1.39373 D52 -2.87557 0.00045 0.00000 0.05483 0.05555 -2.82002 D53 0.07865 -0.00298 0.00000 -0.06077 -0.06103 0.01763 D54 -1.73099 0.00006 0.00000 -0.01334 -0.01274 -1.74373 D55 1.87091 0.00019 0.00000 -0.03578 -0.03504 1.83588 D56 1.89209 -0.00269 0.00000 -0.08323 -0.08402 1.80808 D57 0.08246 0.00035 0.00000 -0.03580 -0.03573 0.04672 D58 -2.59883 0.00048 0.00000 -0.05824 -0.05803 -2.65686 D59 -1.78149 -0.00439 0.00000 -0.10095 -0.10206 -1.88355 D60 2.69205 -0.00136 0.00000 -0.05352 -0.05378 2.63828 D61 0.01077 -0.00122 0.00000 -0.07597 -0.07607 -0.06530 D62 1.25711 0.00124 0.00000 0.10803 0.10808 1.36519 D63 -1.90144 0.00126 0.00000 0.10126 0.10118 -1.80026 D64 -0.41714 -0.00085 0.00000 0.05291 0.05269 -0.36445 D65 2.70749 -0.00083 0.00000 0.04613 0.04579 2.75328 D66 -3.07460 0.00039 0.00000 0.06483 0.06489 -3.00972 D67 0.05003 0.00041 0.00000 0.05806 0.05799 0.10801 D68 -1.32796 0.00267 0.00000 0.12448 0.12380 -1.20416 D69 1.85492 0.00366 0.00000 0.13789 0.13720 1.99213 D70 3.03223 0.00066 0.00000 0.05718 0.05738 3.08960 D71 -0.06807 0.00164 0.00000 0.07059 0.07078 0.00270 D72 0.32084 -0.00030 0.00000 0.03145 0.03176 0.35260 D73 -2.77947 0.00069 0.00000 0.04487 0.04517 -2.73430 D74 -0.06076 0.00093 0.00000 -0.07337 -0.07348 -0.13424 D75 2.07874 0.00232 0.00000 -0.04958 -0.05019 2.02855 D76 -2.16158 0.00086 0.00000 -0.08207 -0.08253 -2.24411 D77 -2.25592 0.00074 0.00000 -0.07565 -0.07516 -2.33108 D78 -0.11642 0.00213 0.00000 -0.05187 -0.05186 -0.16829 D79 1.92644 0.00067 0.00000 -0.08436 -0.08421 1.84224 D80 1.98982 0.00109 0.00000 -0.08418 -0.08387 1.90595 D81 -2.15387 0.00248 0.00000 -0.06040 -0.06058 -2.21445 D82 -0.11100 0.00102 0.00000 -0.09288 -0.09292 -0.20392 D83 -0.09228 0.00053 0.00000 -0.01421 -0.01429 -0.10656 D84 3.03585 0.00054 0.00000 -0.01962 -0.01980 3.01606 D85 0.09882 -0.00119 0.00000 -0.03332 -0.03348 0.06534 D86 -3.01030 -0.00040 0.00000 -0.02274 -0.02291 -3.03320 Item Value Threshold Converged? Maximum Force 0.018346 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.652321 0.001800 NO RMS Displacement 0.090852 0.001200 NO Predicted change in Energy=-8.280358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855813 -0.624597 -0.150982 2 6 0 0.478334 -0.906332 0.162333 3 6 0 -0.351830 1.669433 0.243072 4 6 0 -1.275723 0.701715 -0.124351 5 1 0 -1.507461 -1.404302 -0.573225 6 1 0 -2.250327 0.984240 -0.549675 7 6 0 1.204068 0.025713 -1.684594 8 1 0 0.788264 -0.787206 -2.286227 9 6 0 0.734385 1.352983 -1.606966 10 1 0 -0.143543 1.768881 -2.104586 11 1 0 -0.550420 2.737980 0.063532 12 1 0 0.863794 -1.926750 -0.009851 13 6 0 0.650461 1.333921 1.293151 14 1 0 1.486330 2.083879 1.307294 15 1 0 0.103448 1.431467 2.275446 16 6 0 1.193611 -0.089079 1.182382 17 1 0 2.295457 -0.054232 0.963193 18 1 0 1.108305 -0.618213 2.172366 19 6 0 2.683125 0.092647 -1.484281 20 6 0 1.893897 2.218430 -1.271056 21 8 0 2.062275 3.419116 -1.131424 22 8 0 3.595213 -0.714675 -1.565696 23 8 0 3.046876 1.413947 -1.152809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399103 0.000000 3 C 2.381565 2.707445 0.000000 4 C 1.391452 2.396814 1.387464 0.000000 5 H 1.100397 2.175409 3.383736 2.165756 0.000000 6 H 2.166098 3.395115 2.168462 1.100261 2.501506 7 C 2.649147 2.192382 2.972967 3.006775 3.260748 8 H 2.699760 2.470971 3.705705 3.339257 2.930109 9 C 2.925652 2.881057 2.168558 2.581246 3.700961 10 H 3.170589 3.561238 2.358976 2.518333 3.778151 11 H 3.383224 3.788021 1.101573 2.169732 4.298823 12 H 2.161612 1.104301 3.804504 3.391087 2.492628 13 C 2.861848 2.515374 1.489906 2.473697 3.954472 14 H 3.866271 3.356837 2.164063 3.404251 4.966543 15 H 3.321918 3.173498 2.096295 2.862460 4.330305 16 C 2.502954 1.489974 2.522510 2.903535 3.479621 17 H 3.390753 2.160876 3.240020 3.808875 4.318039 18 H 3.042326 2.126055 3.329790 3.563806 3.872782 19 C 3.849182 2.927524 3.831573 4.229993 4.542234 20 C 4.110751 3.717870 2.763561 3.696193 5.018006 21 O 5.082137 4.784577 3.283067 4.420485 6.026604 22 O 4.671313 3.568999 4.953258 5.273486 5.243841 23 O 4.515562 3.702797 3.683064 4.499985 5.387062 6 7 8 9 10 6 H 0.000000 7 C 3.760274 0.000000 8 H 3.922585 1.093478 0.000000 9 C 3.187843 1.410062 2.246043 0.000000 10 H 2.733486 2.243008 2.726691 1.091492 0.000000 11 H 2.518196 3.672950 4.443015 2.521805 2.409447 12 H 4.296862 2.594737 2.546792 3.650229 4.365814 13 C 3.454396 3.299220 4.162945 2.901393 3.516283 14 H 4.315107 3.642405 4.652292 3.097183 3.794289 15 H 3.704265 4.343895 5.118628 3.934128 4.399947 16 C 4.001593 2.869293 3.561312 3.173467 4.005516 17 H 4.902178 2.865013 3.656175 3.320078 4.322468 18 H 4.610615 3.911515 4.473258 4.278876 5.055458 19 C 5.099742 1.494059 2.237802 2.324023 3.344337 20 C 4.383857 2.335569 3.359590 1.485362 2.246781 21 O 4.986541 3.543684 4.544208 2.501667 2.921635 22 O 6.171625 2.505970 2.898860 3.530050 4.520703 23 O 5.348718 2.367684 3.351274 2.357454 3.348229 11 12 13 14 15 11 H 0.000000 12 H 4.874945 0.000000 13 C 2.219338 3.517854 0.000000 14 H 2.474499 4.267033 1.123084 0.000000 15 H 2.650865 4.132594 1.128558 1.809786 0.000000 16 C 3.505101 2.215228 1.527157 2.196141 2.166865 17 H 4.087157 2.550058 2.177580 2.311842 2.955370 18 H 4.296811 2.556194 2.189399 2.862264 2.285071 19 C 4.455257 3.092227 3.658771 3.631833 4.752127 20 C 2.832974 4.453568 2.983898 2.613829 4.050024 21 O 2.952633 5.592188 3.495686 2.839351 4.403921 22 O 5.635733 3.369040 4.587081 4.531375 5.617181 23 O 4.021578 4.151199 3.425191 2.989351 4.518519 16 17 18 19 20 16 C 0.000000 17 H 1.123977 0.000000 18 H 1.125756 1.785918 0.000000 19 C 3.059864 2.482335 4.044310 0.000000 20 C 3.440110 3.212182 4.529995 2.277564 0.000000 21 O 4.291353 4.062751 5.303312 3.402258 1.220449 22 O 3.702837 2.919047 4.490782 1.220780 3.403586 23 O 3.338682 2.682843 4.352530 1.409972 1.410864 21 22 23 21 O 0.000000 22 O 4.430206 0.000000 23 O 2.233966 2.236555 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 2.220350 0.888494 -0.676924 2 6 0 1.276924 1.443736 0.194363 3 6 0 1.472075 -1.252753 0.049023 4 6 0 2.307449 -0.497648 -0.761547 5 1 0 2.755455 1.522980 -1.399395 6 1 0 2.889581 -0.969278 -1.567315 7 6 0 -0.399886 0.777934 -1.051252 8 1 0 -0.143259 1.504834 -1.826786 9 6 0 -0.246657 -0.622398 -1.113412 10 1 0 0.190121 -1.199412 -1.930502 11 1 0 1.329403 -2.329721 -0.133317 12 1 0 1.086335 2.530700 0.153580 13 6 0 1.165271 -0.751120 1.417985 14 1 0 0.290055 -1.297819 1.861195 15 1 0 2.067491 -1.010583 2.044339 16 6 0 0.954222 0.760178 1.478356 17 1 0 -0.102865 0.979312 1.791198 18 1 0 1.597940 1.212917 2.283330 19 6 0 -1.595473 1.030491 -0.191600 20 6 0 -1.277290 -1.224423 -0.229295 21 8 0 -1.617474 -2.363256 0.047885 22 8 0 -2.243712 2.022119 0.102956 23 8 0 -2.041585 -0.191222 0.352845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190616 0.8632611 0.6693699 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 469.3389311802 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) = -0.472615451477E-01 A.U. after 16 cycles Convg = 0.6984D-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 0.007502739 -0.009756346 0.001020231 2 6 -0.007028128 -0.003573812 0.000500913 3 6 0.003124835 0.003490188 0.003835330 4 6 -0.008082364 0.001475739 -0.002088377 5 1 0.000502346 0.000069129 0.000339825 6 1 -0.000259246 -0.000038835 0.000255304 7 6 0.002989134 0.006251356 -0.001186081 8 1 -0.001892602 0.000881529 0.002307188 9 6 0.001707677 -0.000918283 -0.000495542 10 1 0.000884701 -0.000308802 -0.003927500 11 1 -0.000351728 0.000793569 0.002491184 12 1 0.001798080 0.002405454 -0.000423168 13 6 -0.001157859 -0.002634337 0.001944980 14 1 -0.000029995 -0.001813341 -0.001815990 15 1 0.002122733 0.000944944 0.000607833 16 6 0.001757118 0.003591665 -0.003837946 17 1 0.000169820 -0.000290667 -0.002123079 18 1 -0.002379853 0.001479414 0.000004330 19 6 -0.002198743 -0.002357755 0.005185575 20 6 0.003659781 -0.000674905 -0.004189001 21 8 -0.000739336 0.000258065 0.002385091 22 8 -0.001425460 0.001166321 0.001270491 23 8 -0.000673649 -0.000440290 -0.002061593 ------------------------------------------------------------------- Cartesian Forces: Max 0.009756346 RMS 0.002879280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007606048 RMS 0.001783922 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 --- -0.08383 -0.00367 0.00299 0.00743 0.00809 Eigenvalues --- 0.00954 0.01147 0.01420 0.01779 0.01841 Eigenvalues --- 0.01896 0.02262 0.02416 0.02846 0.02949 Eigenvalues --- 0.03075 0.03123 0.03165 0.03557 0.03599 Eigenvalues --- 0.03862 0.03897 0.04119 0.04217 0.04922 Eigenvalues --- 0.05363 0.05563 0.06252 0.06567 0.07116 Eigenvalues --- 0.08025 0.10078 0.10405 0.10884 0.11026 Eigenvalues --- 0.12155 0.13462 0.14869 0.16387 0.17916 Eigenvalues --- 0.19362 0.24683 0.24789 0.27478 0.28984 Eigenvalues --- 0.30732 0.32696 0.33445 0.38189 0.39712 Eigenvalues --- 0.39737 0.40325 0.40435 0.40626 0.40682 Eigenvalues --- 0.42083 0.42630 0.43737 0.45399 0.50514 Eigenvalues --- 0.81270 0.96561 0.97353 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.64305 -0.58041 0.13880 -0.11463 0.11262 D58 D60 D46 D65 D3 1 0.11254 -0.09882 0.09644 -0.09547 0.09431 RFO step: Lambda0=1.448027818D-04 Lambda=-5.07584515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10383022 RMS(Int)= 0.00437315 Iteration 2 RMS(Cart)= 0.00543666 RMS(Int)= 0.00137923 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00137917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64392 -0.00504 0.00000 0.00131 0.00054 2.64446 R2 2.62946 0.00761 0.00000 0.01432 0.01304 2.64251 R3 2.07945 -0.00048 0.00000 -0.00237 -0.00237 2.07708 R4 4.14300 -0.00215 0.00000 -0.09659 -0.09686 4.04614 R5 2.08683 -0.00153 0.00000 -0.00464 -0.00464 2.08218 R6 2.81564 -0.00223 0.00000 -0.04091 -0.03954 2.77611 R7 2.62193 0.00736 0.00000 0.02533 0.02492 2.64684 R8 4.09798 0.00494 0.00000 0.01046 0.01032 4.10830 R9 2.08167 0.00043 0.00000 -0.00024 -0.00024 2.08144 R10 2.81551 -0.00047 0.00000 -0.00656 -0.00624 2.80928 R11 2.07919 0.00012 0.00000 -0.00286 -0.00286 2.07634 R12 2.06637 -0.00121 0.00000 -0.00361 -0.00361 2.06276 R13 2.66463 -0.00306 0.00000 0.00687 0.00609 2.67072 R14 2.82336 -0.00246 0.00000 -0.02251 -0.02253 2.80083 R15 2.06262 0.00096 0.00000 0.00376 0.00376 2.06638 R16 2.80693 0.00088 0.00000 0.01268 0.01268 2.81961 R17 2.12232 -0.00126 0.00000 -0.00220 -0.00220 2.12012 R18 2.13267 -0.00042 0.00000 -0.00263 -0.00263 2.13004 R19 2.88591 -0.00360 0.00000 0.00287 0.00485 2.89076 R20 2.12401 0.00057 0.00000 0.00152 0.00152 2.12553 R21 2.12737 -0.00051 0.00000 -0.00023 -0.00023 2.12714 R22 2.30694 -0.00192 0.00000 -0.00244 -0.00244 2.30449 R23 2.66446 -0.00117 0.00000 -0.00364 -0.00366 2.66080 R24 2.30631 0.00042 0.00000 -0.00088 -0.00088 2.30544 R25 2.66615 -0.00120 0.00000 0.00064 0.00062 2.66677 A1 2.06624 0.00006 0.00000 -0.00242 -0.00302 2.06322 A2 2.10360 -0.00034 0.00000 0.00097 0.00129 2.10489 A3 2.09905 0.00028 0.00000 0.00144 0.00155 2.10060 A4 1.61220 0.00353 0.00000 0.01938 0.01970 1.63190 A5 2.07602 -0.00074 0.00000 0.02537 0.02454 2.10056 A6 2.09513 0.00133 0.00000 0.00597 0.00578 2.10091 A7 1.71726 0.00037 0.00000 0.01386 0.01420 1.73145 A8 1.75650 -0.00530 0.00000 -0.04443 -0.04661 1.70989 A9 2.03311 -0.00002 0.00000 -0.02573 -0.02466 2.00844 A10 1.57663 0.00261 0.00000 0.06997 0.07042 1.64706 A11 2.10989 0.00091 0.00000 0.03316 0.03126 2.14115 A12 2.06864 -0.00040 0.00000 -0.01649 -0.01641 2.05223 A13 1.66374 0.00117 0.00000 0.00111 0.00041 1.66414 A14 1.80437 -0.00394 0.00000 -0.03675 -0.03902 1.76535 A15 2.04270 -0.00044 0.00000 -0.02827 -0.02692 2.01578 A16 2.05889 -0.00272 0.00000 -0.00795 -0.00818 2.05071 A17 2.09980 0.00133 0.00000 0.01060 0.01021 2.11001 A18 2.10960 0.00137 0.00000 0.00383 0.00362 2.11322 A19 1.59238 -0.00182 0.00000 -0.03140 -0.02877 1.56361 A20 1.81680 0.00343 0.00000 0.06083 0.05766 1.87446 A21 1.80678 -0.00350 0.00000 -0.07229 -0.07113 1.73565 A22 2.21856 -0.00042 0.00000 -0.02542 -0.02378 2.19478 A23 2.07546 0.00107 0.00000 0.02921 0.02709 2.10255 A24 1.85480 0.00029 0.00000 0.01717 0.01728 1.87208 A25 1.92962 -0.00236 0.00000 -0.05524 -0.05845 1.87117 A26 1.50119 0.00332 0.00000 0.04955 0.04866 1.54986 A27 1.68409 -0.00066 0.00000 0.06953 0.07150 1.75559 A28 2.21615 -0.00091 0.00000 -0.03512 -0.03222 2.18393 A29 1.87640 0.00017 0.00000 -0.01872 -0.01945 1.85695 A30 2.10479 0.00050 0.00000 0.02933 0.02517 2.12996 A31 1.93819 -0.00085 0.00000 0.00134 0.00207 1.94026 A32 1.84203 0.00185 0.00000 0.02897 0.02991 1.87194 A33 1.98010 -0.00010 0.00000 -0.01590 -0.01897 1.96114 A34 1.86718 -0.00007 0.00000 -0.00518 -0.00576 1.86143 A35 1.93738 -0.00007 0.00000 -0.00368 -0.00243 1.93495 A36 1.89237 -0.00067 0.00000 -0.00351 -0.00290 1.88947 A37 1.97144 0.00278 0.00000 0.01596 0.01389 1.98533 A38 1.93275 -0.00186 0.00000 -0.01173 -0.01099 1.92177 A39 1.88373 -0.00046 0.00000 0.00801 0.00865 1.89239 A40 1.91125 0.00008 0.00000 0.00042 0.00100 1.91225 A41 1.92542 -0.00224 0.00000 -0.02664 -0.02594 1.89947 A42 1.83418 0.00157 0.00000 0.01344 0.01311 1.84729 A43 2.34769 -0.00012 0.00000 0.00505 0.00538 2.35307 A44 1.90593 0.00074 0.00000 -0.00141 -0.00231 1.90362 A45 2.02935 -0.00063 0.00000 -0.00403 -0.00358 2.02577 A46 2.35574 0.00004 0.00000 -0.00308 -0.00343 2.35231 A47 1.90145 -0.00072 0.00000 0.00335 0.00200 1.90345 A48 2.02488 0.00077 0.00000 0.00278 0.00238 2.02726 A49 1.87949 -0.00032 0.00000 0.00431 0.00324 1.88273 D1 -1.21172 0.00225 0.00000 0.04156 0.04428 -1.16744 D2 -2.97351 -0.00009 0.00000 0.01073 0.01187 -2.96164 D3 0.59880 -0.00157 0.00000 0.00243 0.00271 0.60151 D4 1.74950 0.00229 0.00000 0.04162 0.04328 1.79278 D5 -0.01229 -0.00005 0.00000 0.01079 0.01087 -0.00143 D6 -2.72317 -0.00152 0.00000 0.00249 0.00170 -2.72147 D7 -0.02579 0.00021 0.00000 -0.03556 -0.03562 -0.06141 D8 2.93281 0.00022 0.00000 0.00423 0.00320 2.93601 D9 -2.98750 0.00024 0.00000 -0.03557 -0.03459 -3.02208 D10 -0.02889 0.00025 0.00000 0.00422 0.00423 -0.02466 D11 -1.22667 0.00126 0.00000 0.12642 0.12772 -1.09895 D12 1.02272 0.00098 0.00000 0.10289 0.10525 1.12797 D13 2.95911 0.00124 0.00000 0.11703 0.11585 3.07496 D14 0.86285 0.00123 0.00000 0.15786 0.15912 1.02197 D15 3.11224 0.00096 0.00000 0.13433 0.13665 -3.03429 D16 -1.23455 0.00122 0.00000 0.14847 0.14724 -1.08731 D17 2.94166 -0.00012 0.00000 0.12273 0.12483 3.06650 D18 -1.09213 -0.00040 0.00000 0.09920 0.10237 -0.98976 D19 0.84426 -0.00014 0.00000 0.11334 0.11296 0.95722 D20 -0.48336 0.00060 0.00000 0.07114 0.07137 -0.41199 D21 -2.63428 -0.00012 0.00000 0.06779 0.06829 -2.56599 D22 1.65004 -0.00075 0.00000 0.05344 0.05364 1.70368 D23 1.24540 0.00192 0.00000 0.06853 0.06753 1.31293 D24 -0.90552 0.00119 0.00000 0.06517 0.06446 -0.84106 D25 -2.90439 0.00056 0.00000 0.05082 0.04981 -2.85458 D26 3.07873 -0.00065 0.00000 0.05105 0.05132 3.13005 D27 0.92781 -0.00138 0.00000 0.04770 0.04825 0.97605 D28 -1.07106 -0.00201 0.00000 0.03335 0.03360 -1.03746 D29 1.21299 -0.00201 0.00000 -0.01104 -0.01454 1.19845 D30 -1.74454 -0.00201 0.00000 -0.05180 -0.05415 -1.79869 D31 2.89566 0.00099 0.00000 0.03484 0.03436 2.93001 D32 -0.06187 0.00099 0.00000 -0.00592 -0.00525 -0.06713 D33 -0.62767 0.00110 0.00000 -0.00581 -0.00632 -0.63399 D34 2.69798 0.00110 0.00000 -0.04656 -0.04593 2.65205 D35 -1.06780 0.00068 0.00000 0.13491 0.13210 -0.93569 D36 1.16895 0.00061 0.00000 0.10625 0.10473 1.27368 D37 -3.01339 0.00142 0.00000 0.13930 0.14022 -2.87317 D38 3.10226 -0.00060 0.00000 0.09361 0.09084 -3.09008 D39 -0.94417 -0.00067 0.00000 0.06495 0.06346 -0.88071 D40 1.15667 0.00014 0.00000 0.09800 0.09896 1.25563 D41 1.01768 0.00043 0.00000 0.13197 0.12766 1.14534 D42 -3.02875 0.00036 0.00000 0.10331 0.10028 -2.92847 D43 -0.92791 0.00117 0.00000 0.13636 0.13578 -0.79213 D44 2.88510 -0.00131 0.00000 0.06741 0.06649 2.95160 D45 -1.38074 -0.00078 0.00000 0.07818 0.07783 -1.30291 D46 0.68869 -0.00045 0.00000 0.08380 0.08276 0.77145 D47 1.17775 -0.00197 0.00000 0.01134 0.01133 1.18908 D48 -3.08810 -0.00144 0.00000 0.02211 0.02267 -3.06543 D49 -1.01867 -0.00112 0.00000 0.02773 0.02760 -0.99107 D50 -0.62361 -0.00091 0.00000 0.04165 0.04133 -0.58228 D51 1.39373 -0.00037 0.00000 0.05242 0.05267 1.44640 D52 -2.82002 -0.00005 0.00000 0.05804 0.05760 -2.76243 D53 0.01763 0.00061 0.00000 -0.13415 -0.13455 -0.11692 D54 -1.74373 -0.00144 0.00000 -0.13659 -0.13631 -1.88004 D55 1.83588 -0.00105 0.00000 -0.08630 -0.08605 1.74983 D56 1.80808 0.00088 0.00000 -0.13601 -0.13616 1.67192 D57 0.04672 -0.00117 0.00000 -0.13844 -0.13792 -0.09120 D58 -2.65686 -0.00079 0.00000 -0.08815 -0.08766 -2.74452 D59 -1.88355 0.00302 0.00000 -0.08463 -0.08531 -1.96887 D60 2.63828 0.00097 0.00000 -0.08707 -0.08708 2.55120 D61 -0.06530 0.00135 0.00000 -0.03678 -0.03682 -0.10212 D62 1.36519 -0.00275 0.00000 -0.03734 -0.03487 1.33032 D63 -1.80026 -0.00393 0.00000 -0.05882 -0.05515 -1.85541 D64 -0.36445 0.00115 0.00000 0.03354 0.03445 -0.33001 D65 2.75328 -0.00004 0.00000 0.01207 0.01416 2.76744 D66 -3.00972 -0.00025 0.00000 0.00733 0.00572 -3.00400 D67 0.10801 -0.00143 0.00000 -0.01415 -0.01457 0.09345 D68 -1.20416 -0.00128 0.00000 0.11404 0.11089 -1.09327 D69 1.99213 -0.00358 0.00000 0.03902 0.03562 2.02774 D70 3.08960 0.00148 0.00000 0.15121 0.15184 -3.04174 D71 0.00270 -0.00082 0.00000 0.07620 0.07657 0.07927 D72 0.35260 0.00225 0.00000 0.21594 0.21691 0.56951 D73 -2.73430 -0.00005 0.00000 0.14092 0.14164 -2.59266 D74 -0.13424 -0.00115 0.00000 -0.11068 -0.11075 -0.24499 D75 2.02855 -0.00154 0.00000 -0.11425 -0.11437 1.91418 D76 -2.24411 -0.00086 0.00000 -0.11284 -0.11260 -2.35670 D77 -2.33108 0.00012 0.00000 -0.09698 -0.09697 -2.42805 D78 -0.16829 -0.00027 0.00000 -0.10054 -0.10059 -0.26888 D79 1.84224 0.00041 0.00000 -0.09914 -0.09882 1.74342 D80 1.90595 0.00065 0.00000 -0.08647 -0.08689 1.81906 D81 -2.21445 0.00026 0.00000 -0.09003 -0.09051 -2.30495 D82 -0.20392 0.00094 0.00000 -0.08863 -0.08873 -0.29266 D83 -0.10656 0.00095 0.00000 0.06251 0.06365 -0.04291 D84 3.01606 0.00001 0.00000 0.04556 0.04778 3.06383 D85 0.06534 -0.00016 0.00000 -0.08508 -0.08654 -0.02120 D86 -3.03320 -0.00195 0.00000 -0.14391 -0.14586 3.10412 Item Value Threshold Converged? Maximum Force 0.007606 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.427464 0.001800 NO RMS Displacement 0.104063 0.001200 NO Predicted change in Energy=-4.294496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838843 -0.673675 -0.126500 2 6 0 0.518628 -0.879626 0.143950 3 6 0 -0.421787 1.658700 0.207970 4 6 0 -1.319913 0.639309 -0.132657 5 1 0 -1.467581 -1.497346 -0.493060 6 1 0 -2.320217 0.871820 -0.523275 7 6 0 1.157867 0.067504 -1.666780 8 1 0 0.644447 -0.704688 -2.242661 9 6 0 0.780555 1.427235 -1.588458 10 1 0 -0.027757 1.889946 -2.161372 11 1 0 -0.643696 2.725375 0.046257 12 1 0 0.972031 -1.872467 -0.006886 13 6 0 0.581885 1.367007 1.265115 14 1 0 1.362317 2.171408 1.315845 15 1 0 0.039954 1.379971 2.253371 16 6 0 1.227871 -0.008624 1.090758 17 1 0 2.299654 0.116100 0.773175 18 1 0 1.261736 -0.523561 2.091131 19 6 0 2.625385 0.006156 -1.468407 20 6 0 2.006358 2.182592 -1.197151 21 8 0 2.244042 3.343041 -0.905220 22 8 0 3.468712 -0.870387 -1.555693 23 8 0 3.101076 1.293178 -1.152406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399388 0.000000 3 C 2.392861 2.707689 0.000000 4 C 1.398354 2.400814 1.400648 0.000000 5 H 1.099141 2.175405 3.397905 2.171864 0.000000 6 H 2.177259 3.401734 2.181270 1.098750 2.518105 7 C 2.628433 2.141126 2.922653 2.969829 3.274041 8 H 2.584425 2.396319 3.567640 3.180748 2.854834 9 C 3.028795 2.896801 2.174019 2.674350 3.848011 10 H 3.372049 3.644664 2.412989 2.710985 4.041052 11 H 3.409028 3.789007 1.101449 2.200216 4.336015 12 H 2.175011 1.101843 3.802372 3.402623 2.515708 13 C 2.849464 2.511648 1.486606 2.469847 3.936497 14 H 3.875560 3.375494 2.161777 3.411721 4.973954 15 H 3.263975 3.128030 2.115315 2.844460 4.253763 16 C 2.489038 1.469052 2.506123 2.899614 3.462691 17 H 3.359065 2.135286 3.178885 3.767697 4.289360 18 H 3.058243 2.114357 3.338085 3.600335 3.882714 19 C 3.776740 2.796915 3.850507 4.213133 4.468131 20 C 4.171298 3.659108 2.853895 3.818239 5.109397 21 O 5.122948 4.680677 3.344076 4.539691 6.113540 22 O 4.542721 3.404683 4.964149 5.218730 5.088148 23 O 4.521499 3.615336 3.794047 4.583947 5.393921 6 7 8 9 10 6 H 0.000000 7 C 3.748546 0.000000 8 H 3.772387 1.091567 0.000000 9 C 3.325341 1.413283 2.234190 0.000000 10 H 2.995883 2.229713 2.681528 1.093481 0.000000 11 H 2.563349 3.639286 4.320161 2.527044 2.439457 12 H 4.317020 2.559935 2.543562 3.664159 4.449397 13 C 3.444669 3.258292 4.074350 2.861114 3.519366 14 H 4.316520 3.655717 4.631440 3.054050 3.755338 15 H 3.679455 4.282509 4.992547 3.912848 4.444616 16 C 3.996149 2.759476 3.454934 3.072455 3.969573 17 H 4.857479 2.694331 3.536760 3.099040 4.144265 18 H 4.648935 3.805528 4.381279 4.192436 5.056836 19 C 5.108976 1.482136 2.242517 2.331797 3.326865 20 C 4.570721 2.326819 3.359208 1.492072 2.270019 21 O 5.204352 3.533964 4.553193 2.505778 2.974975 22 O 6.132933 2.496394 2.911331 3.536429 4.495729 23 O 5.473917 2.354341 3.348903 2.364937 3.341218 11 12 13 14 15 11 H 0.000000 12 H 4.873761 0.000000 13 C 2.198369 3.502055 0.000000 14 H 2.437790 4.272571 1.121922 0.000000 15 H 2.673732 4.068892 1.127169 1.803877 0.000000 16 C 3.473974 2.178115 1.529725 2.195741 2.165875 17 H 4.000004 2.515049 2.181169 2.323227 2.982380 18 H 4.285764 2.511006 2.172268 2.806073 2.267710 19 C 4.513896 2.898076 3.674228 3.746428 4.735342 20 C 2.977157 4.350869 2.959232 2.594237 4.051796 21 O 3.102556 5.443027 3.373104 2.661446 4.323002 22 O 5.692772 3.104252 4.614830 4.683498 5.597273 23 O 4.184650 3.983259 3.492302 3.144333 4.580100 16 17 18 19 20 16 C 0.000000 17 H 1.124781 0.000000 18 H 1.125635 1.795396 0.000000 19 C 2.915920 2.267792 3.848435 0.000000 20 C 3.262207 2.870296 4.323254 2.278957 0.000000 21 O 4.031153 3.637754 4.989355 3.405497 1.219984 22 O 3.573193 2.786303 4.276722 1.219486 3.404073 23 O 3.199276 2.394922 4.147800 1.408036 1.411193 21 22 23 21 O 0.000000 22 O 4.435754 0.000000 23 O 2.235519 2.231325 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 2.209121 1.034996 -0.504926 2 6 0 1.163733 1.420134 0.341904 3 6 0 1.554689 -1.226356 -0.076219 4 6 0 2.389706 -0.329085 -0.754059 5 1 0 2.758850 1.784372 -1.091734 6 1 0 3.062862 -0.672648 -1.551604 7 6 0 -0.354597 0.773929 -1.022469 8 1 0 -0.006307 1.512025 -1.747333 9 6 0 -0.237983 -0.628646 -1.151129 10 1 0 0.144671 -1.149978 -2.032883 11 1 0 1.484709 -2.292314 -0.344595 12 1 0 0.881081 2.481423 0.430400 13 6 0 1.176171 -0.892340 1.322049 14 1 0 0.360077 -1.566938 1.693015 15 1 0 2.077821 -1.090247 1.968864 16 6 0 0.783735 0.577341 1.483576 17 1 0 -0.323046 0.653456 1.668982 18 1 0 1.278998 0.986173 2.408035 19 6 0 -1.554887 1.041419 -0.195136 20 6 0 -1.292138 -1.220865 -0.276880 21 8 0 -1.590425 -2.354146 0.062327 22 8 0 -2.176225 2.042382 0.119758 23 8 0 -2.076478 -0.181796 0.267739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351118 0.8789615 0.6730037 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 471.0370258950 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) = -0.473399441036E-01 A.U. after 16 cycles Convg = 0.3509D-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 -0.002514389 0.004651945 -0.001758052 2 6 -0.007974958 -0.006869362 -0.009465755 3 6 0.000844243 -0.000556609 -0.004350063 4 6 0.003662659 -0.001328760 0.000227892 5 1 -0.000053120 -0.000157073 0.000091707 6 1 0.000365523 -0.000228741 -0.000390710 7 6 -0.005328521 -0.003066874 -0.001236935 8 1 0.000425528 0.000075166 -0.003304119 9 6 -0.001471256 -0.000740413 0.007551008 10 1 0.001745201 0.001258780 0.000948417 11 1 -0.003430915 -0.001021098 -0.000087660 12 1 -0.000380258 -0.001478355 -0.002055535 13 6 0.003309095 -0.006032604 0.001838044 14 1 0.000856589 -0.000986840 -0.001751912 15 1 0.000224112 0.001289308 -0.000152530 16 6 0.007643778 0.013849871 0.014141318 17 1 0.000855892 0.000045364 0.003501263 18 1 -0.000589901 0.000080187 0.000759348 19 6 0.002693681 0.000590509 -0.003535379 20 6 -0.002977289 -0.000911833 -0.001940433 21 8 0.000639096 0.000775465 -0.000707951 22 8 0.001685571 -0.002577096 0.001529245 23 8 -0.000230360 0.003339060 0.000148792 ------------------------------------------------------------------- Cartesian Forces: Max 0.014141318 RMS 0.003771685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019187624 RMS 0.002083910 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 --- -0.08414 -0.00051 0.00251 0.00691 0.00863 Eigenvalues --- 0.00941 0.01147 0.01443 0.01781 0.01843 Eigenvalues --- 0.01893 0.02270 0.02443 0.02844 0.02959 Eigenvalues --- 0.03108 0.03124 0.03184 0.03565 0.03586 Eigenvalues --- 0.03867 0.03926 0.04132 0.04230 0.04920 Eigenvalues --- 0.05390 0.05837 0.06258 0.06599 0.07099 Eigenvalues --- 0.08029 0.10210 0.10495 0.10945 0.11053 Eigenvalues --- 0.12150 0.13465 0.14841 0.16398 0.18007 Eigenvalues --- 0.19371 0.24731 0.24938 0.27865 0.29250 Eigenvalues --- 0.30736 0.32771 0.33492 0.38193 0.39712 Eigenvalues --- 0.39738 0.40338 0.40443 0.40642 0.40682 Eigenvalues --- 0.42070 0.42650 0.43728 0.45434 0.50522 Eigenvalues --- 0.81310 0.96590 0.97371 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.64027 -0.58292 0.13895 -0.11627 0.11369 D58 D60 D46 D65 R7 1 0.10670 -0.10216 0.09993 -0.09690 0.09588 RFO step: Lambda0=9.785319154D-05 Lambda=-4.96964494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.12139971 RMS(Int)= 0.00706328 Iteration 2 RMS(Cart)= 0.00913369 RMS(Int)= 0.00213440 Iteration 3 RMS(Cart)= 0.00006012 RMS(Int)= 0.00213400 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00213400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 0.00030 0.00000 -0.02623 -0.02591 2.61855 R2 2.64251 -0.00470 0.00000 0.00079 0.00126 2.64377 R3 2.07708 0.00012 0.00000 0.00084 0.00084 2.07792 R4 4.04614 0.00170 0.00000 0.10600 0.10446 4.15060 R5 2.08218 0.00146 0.00000 -0.00095 -0.00095 2.08123 R6 2.77611 0.01919 0.00000 0.11978 0.11838 2.89449 R7 2.64684 -0.00259 0.00000 0.01190 0.01198 2.65882 R8 4.10830 -0.00290 0.00000 -0.03349 -0.03236 4.07594 R9 2.08144 -0.00028 0.00000 0.00023 0.00023 2.08167 R10 2.80928 0.00467 0.00000 0.00743 0.00873 2.81801 R11 2.07634 -0.00024 0.00000 -0.00058 -0.00058 2.07576 R12 2.06276 0.00149 0.00000 -0.00018 -0.00018 2.06259 R13 2.67072 0.00154 0.00000 -0.00202 -0.00164 2.66908 R14 2.80083 0.00382 0.00000 0.00990 0.01023 2.81106 R15 2.06638 -0.00125 0.00000 0.00314 0.00314 2.06951 R16 2.81961 -0.00244 0.00000 -0.00572 -0.00595 2.81366 R17 2.12012 -0.00019 0.00000 0.00198 0.00198 2.12210 R18 2.13004 -0.00023 0.00000 0.00079 0.00079 2.13083 R19 2.89076 -0.00559 0.00000 -0.04979 -0.05000 2.84076 R20 2.12553 -0.00017 0.00000 -0.00292 -0.00292 2.12261 R21 2.12714 0.00062 0.00000 -0.00149 -0.00149 2.12565 R22 2.30449 0.00291 0.00000 0.00151 0.00151 2.30601 R23 2.66080 0.00254 0.00000 0.01258 0.01259 2.67340 R24 2.30544 0.00069 0.00000 0.00217 0.00217 2.30760 R25 2.66677 -0.00033 0.00000 -0.00445 -0.00477 2.66200 A1 2.06322 -0.00002 0.00000 -0.01201 -0.01344 2.04978 A2 2.10489 -0.00006 0.00000 0.00538 0.00622 2.11111 A3 2.10060 0.00013 0.00000 0.00535 0.00559 2.10619 A4 1.63190 -0.00270 0.00000 -0.08948 -0.09131 1.54059 A5 2.10056 -0.00008 0.00000 0.01242 0.01063 2.11118 A6 2.10091 -0.00055 0.00000 -0.00276 -0.00008 2.10083 A7 1.73145 -0.00052 0.00000 -0.01300 -0.00892 1.72253 A8 1.70989 0.00343 0.00000 0.08166 0.07777 1.78766 A9 2.00844 0.00059 0.00000 0.00022 -0.00044 2.00800 A10 1.64706 -0.00247 0.00000 0.00427 0.00164 1.64870 A11 2.14115 -0.00160 0.00000 -0.05654 -0.05638 2.08477 A12 2.05223 0.00105 0.00000 0.00713 0.00849 2.06072 A13 1.66414 0.00004 0.00000 0.00946 0.01249 1.67664 A14 1.76535 0.00317 0.00000 0.00984 0.00799 1.77334 A15 2.01578 0.00029 0.00000 0.03866 0.03725 2.05303 A16 2.05071 0.00169 0.00000 0.00959 0.00845 2.05916 A17 2.11001 -0.00103 0.00000 -0.00636 -0.00600 2.10401 A18 2.11322 -0.00065 0.00000 -0.00350 -0.00297 2.11026 A19 1.56361 0.00094 0.00000 0.04762 0.05033 1.61394 A20 1.87446 -0.00198 0.00000 -0.03673 -0.04632 1.82814 A21 1.73565 0.00195 0.00000 -0.06955 -0.06476 1.67090 A22 2.19478 0.00027 0.00000 -0.00422 -0.00394 2.19084 A23 2.10255 0.00004 0.00000 0.02861 0.02849 2.13104 A24 1.87208 -0.00071 0.00000 0.00164 0.00064 1.87272 A25 1.87117 0.00119 0.00000 0.00979 0.00063 1.87180 A26 1.54986 -0.00091 0.00000 -0.03698 -0.03068 1.51918 A27 1.75559 0.00080 0.00000 0.11372 0.11501 1.87061 A28 2.18393 0.00003 0.00000 0.00386 0.00188 2.18581 A29 1.85695 0.00104 0.00000 0.00416 0.00440 1.86135 A30 2.12996 -0.00164 0.00000 -0.04793 -0.04908 2.08089 A31 1.94026 0.00022 0.00000 0.01171 0.01194 1.95221 A32 1.87194 -0.00178 0.00000 -0.02365 -0.02357 1.84837 A33 1.96114 0.00222 0.00000 0.00514 0.00457 1.96570 A34 1.86143 0.00061 0.00000 -0.00195 -0.00188 1.85954 A35 1.93495 -0.00177 0.00000 -0.02055 -0.02172 1.91323 A36 1.88947 0.00042 0.00000 0.02953 0.03128 1.92075 A37 1.98533 -0.00445 0.00000 -0.00997 -0.01135 1.97397 A38 1.92177 0.00251 0.00000 -0.01248 -0.01193 1.90984 A39 1.89239 0.00180 0.00000 -0.02076 -0.02030 1.87209 A40 1.91225 0.00037 0.00000 0.00931 0.00798 1.92023 A41 1.89947 0.00135 0.00000 0.02351 0.02532 1.92480 A42 1.84729 -0.00137 0.00000 0.01217 0.01155 1.85885 A43 2.35307 0.00071 0.00000 0.00590 0.00545 2.35852 A44 1.90362 -0.00166 0.00000 -0.00765 -0.00791 1.89571 A45 2.02577 0.00097 0.00000 0.00361 0.00312 2.02889 A46 2.35231 -0.00002 0.00000 0.00272 0.00300 2.35531 A47 1.90345 0.00082 0.00000 0.00002 -0.00049 1.90296 A48 2.02726 -0.00079 0.00000 -0.00278 -0.00258 2.02469 A49 1.88273 0.00060 0.00000 0.00398 0.00313 1.88585 D1 -1.16744 -0.00193 0.00000 -0.03526 -0.02976 -1.19719 D2 -2.96164 0.00036 0.00000 0.03256 0.03476 -2.92688 D3 0.60151 0.00034 0.00000 0.00544 0.00602 0.60752 D4 1.79278 -0.00156 0.00000 -0.04264 -0.03903 1.75375 D5 -0.00143 0.00074 0.00000 0.02518 0.02549 0.02406 D6 -2.72147 0.00072 0.00000 -0.00194 -0.00326 -2.72472 D7 -0.06141 0.00020 0.00000 -0.00837 -0.00788 -0.06929 D8 2.93601 0.00019 0.00000 -0.01066 -0.01208 2.92394 D9 -3.02208 -0.00016 0.00000 -0.00102 0.00129 -3.02079 D10 -0.02466 -0.00017 0.00000 -0.00330 -0.00291 -0.02757 D11 -1.09895 -0.00008 0.00000 0.21088 0.20950 -0.88945 D12 1.12797 0.00011 0.00000 0.21640 0.21294 1.34092 D13 3.07496 -0.00048 0.00000 0.17907 0.17885 -3.02938 D14 1.02197 -0.00087 0.00000 0.20105 0.20163 1.22359 D15 -3.03429 -0.00068 0.00000 0.20656 0.20507 -2.82922 D16 -1.08731 -0.00127 0.00000 0.16923 0.17098 -0.91633 D17 3.06650 0.00048 0.00000 0.21889 0.21978 -2.99691 D18 -0.98976 0.00068 0.00000 0.22440 0.22323 -0.76654 D19 0.95722 0.00009 0.00000 0.18707 0.18913 1.14636 D20 -0.41199 -0.00063 0.00000 -0.00944 -0.01016 -0.42215 D21 -2.56599 0.00020 0.00000 -0.00481 -0.00346 -2.56945 D22 1.70368 -0.00053 0.00000 -0.00089 0.00026 1.70394 D23 1.31293 -0.00184 0.00000 -0.06566 -0.07089 1.24204 D24 -0.84106 -0.00101 0.00000 -0.06102 -0.06419 -0.90526 D25 -2.85458 -0.00175 0.00000 -0.05710 -0.06047 -2.91505 D26 3.13005 -0.00051 0.00000 -0.03808 -0.03985 3.09020 D27 0.97605 0.00032 0.00000 -0.03344 -0.03315 0.94290 D28 -1.03746 -0.00041 0.00000 -0.02952 -0.02943 -1.06689 D29 1.19845 0.00167 0.00000 0.01329 0.00936 1.20781 D30 -1.79869 0.00171 0.00000 0.01583 0.01384 -1.78485 D31 2.93001 -0.00021 0.00000 0.01724 0.01512 2.94513 D32 -0.06713 -0.00017 0.00000 0.01977 0.01959 -0.04753 D33 -0.63399 -0.00082 0.00000 -0.00197 -0.00269 -0.63669 D34 2.65205 -0.00077 0.00000 0.00056 0.00178 2.65383 D35 -0.93569 -0.00022 0.00000 0.18352 0.18527 -0.75043 D36 1.27368 -0.00028 0.00000 0.17594 0.17639 1.45007 D37 -2.87317 -0.00207 0.00000 0.12994 0.12956 -2.74361 D38 -3.09008 0.00180 0.00000 0.23881 0.24040 -2.84968 D39 -0.88071 0.00174 0.00000 0.23123 0.23152 -0.64919 D40 1.25563 -0.00005 0.00000 0.18524 0.18469 1.44032 D41 1.14534 0.00083 0.00000 0.19401 0.19617 1.34151 D42 -2.92847 0.00077 0.00000 0.18643 0.18729 -2.74118 D43 -0.79213 -0.00101 0.00000 0.14044 0.14046 -0.65167 D44 2.95160 -0.00027 0.00000 -0.01437 -0.01519 2.93641 D45 -1.30291 -0.00046 0.00000 -0.02424 -0.02494 -1.32785 D46 0.77145 0.00021 0.00000 -0.00016 0.00086 0.77231 D47 1.18908 0.00049 0.00000 -0.02713 -0.02437 1.16471 D48 -3.06543 0.00031 0.00000 -0.03700 -0.03412 -3.09955 D49 -0.99107 0.00098 0.00000 -0.01292 -0.00833 -0.99939 D50 -0.58228 -0.00131 0.00000 -0.05468 -0.05509 -0.63737 D51 1.44640 -0.00149 0.00000 -0.06456 -0.06484 1.38156 D52 -2.76243 -0.00083 0.00000 -0.04047 -0.03904 -2.80147 D53 -0.11692 0.00001 0.00000 -0.21446 -0.21036 -0.32728 D54 -1.88004 0.00025 0.00000 -0.17560 -0.17180 -2.05183 D55 1.74983 0.00182 0.00000 -0.08128 -0.07771 1.67212 D56 1.67192 -0.00022 0.00000 -0.18314 -0.18325 1.48867 D57 -0.09120 0.00002 0.00000 -0.14428 -0.14468 -0.23588 D58 -2.74452 0.00159 0.00000 -0.04996 -0.05060 -2.79512 D59 -1.96887 -0.00107 0.00000 -0.12157 -0.12057 -2.08944 D60 2.55120 -0.00083 0.00000 -0.08271 -0.08201 2.46919 D61 -0.10212 0.00074 0.00000 0.01161 0.01208 -0.09004 D62 1.33032 0.00044 0.00000 -0.03772 -0.03328 1.29705 D63 -1.85541 0.00093 0.00000 0.01881 0.02445 -1.83097 D64 -0.33001 -0.00186 0.00000 -0.05812 -0.05817 -0.38817 D65 2.76744 -0.00136 0.00000 -0.00159 -0.00044 2.76700 D66 -3.00400 -0.00115 0.00000 -0.10510 -0.10750 -3.11150 D67 0.09345 -0.00066 0.00000 -0.04857 -0.04977 0.04367 D68 -1.09327 0.00068 0.00000 0.08785 0.08490 -1.00837 D69 2.02774 0.00127 0.00000 0.08463 0.08081 2.10856 D70 -3.04174 -0.00127 0.00000 0.03143 0.03317 -3.00858 D71 0.07927 -0.00068 0.00000 0.02821 0.02908 0.10835 D72 0.56951 -0.00030 0.00000 0.10495 0.10422 0.67372 D73 -2.59266 0.00029 0.00000 0.10173 0.10013 -2.49254 D74 -0.24499 0.00132 0.00000 0.00291 0.00285 -0.24214 D75 1.91418 0.00168 0.00000 -0.01348 -0.01478 1.89940 D76 -2.35670 0.00099 0.00000 0.01914 0.01834 -2.33836 D77 -2.42805 0.00071 0.00000 -0.00058 0.00043 -2.42762 D78 -0.26888 0.00108 0.00000 -0.01697 -0.01721 -0.28609 D79 1.74342 0.00039 0.00000 0.01565 0.01591 1.75934 D80 1.81906 0.00072 0.00000 -0.00419 -0.00320 1.81586 D81 -2.30495 0.00108 0.00000 -0.02058 -0.02084 -2.32579 D82 -0.29266 0.00040 0.00000 0.01204 0.01228 -0.28037 D83 -0.04291 0.00009 0.00000 0.06581 0.06759 0.02468 D84 3.06383 0.00049 0.00000 0.11058 0.11312 -3.10624 D85 -0.02120 0.00040 0.00000 -0.05812 -0.05993 -0.08114 D86 3.10412 0.00087 0.00000 -0.06060 -0.06309 3.04103 Item Value Threshold Converged? Maximum Force 0.019188 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.412614 0.001800 NO RMS Displacement 0.125481 0.001200 NO Predicted change in Energy=-3.865942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748292 -0.729426 -0.140985 2 6 0 0.594000 -0.851298 0.180723 3 6 0 -0.461275 1.632886 0.206926 4 6 0 -1.289405 0.560342 -0.171847 5 1 0 -1.315756 -1.585409 -0.533885 6 1 0 -2.279193 0.740164 -0.612939 7 6 0 1.072101 0.107895 -1.736451 8 1 0 0.433083 -0.579489 -2.293653 9 6 0 0.813914 1.480465 -1.525951 10 1 0 0.062579 2.071316 -2.060480 11 1 0 -0.792564 2.666168 0.017098 12 1 0 1.128917 -1.802005 0.029180 13 6 0 0.511210 1.411055 1.315444 14 1 0 1.255608 2.248328 1.392259 15 1 0 -0.094321 1.431527 2.266425 16 6 0 1.236785 0.100047 1.194561 17 1 0 2.309020 0.278619 0.911572 18 1 0 1.252130 -0.430042 2.186553 19 6 0 2.543613 -0.085783 -1.636693 20 6 0 2.115697 2.109784 -1.170689 21 8 0 2.462388 3.214205 -0.781821 22 8 0 3.301100 -1.034980 -1.756420 23 8 0 3.141385 1.154597 -1.311882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385676 0.000000 3 C 2.404983 2.699160 0.000000 4 C 1.399020 2.379968 1.406989 0.000000 5 H 1.099587 2.167199 3.411211 2.176238 0.000000 6 H 2.173958 3.379037 2.184939 1.098444 2.518481 7 C 2.561337 2.196403 2.907499 2.868694 3.164697 8 H 2.460103 2.494456 3.456497 2.961121 2.677144 9 C 3.040105 2.897968 2.156896 2.665366 3.862548 10 H 3.490864 3.721165 2.368074 2.770891 4.195467 11 H 3.399561 3.784429 1.101571 2.171878 4.318938 12 H 2.168708 1.101338 3.789298 3.386647 2.518012 13 C 2.879096 2.532329 1.491224 2.485551 3.966941 14 H 3.903008 3.393115 2.175194 3.431153 5.001948 15 H 3.300458 3.167843 2.101603 2.851729 4.293663 16 C 2.532240 1.531698 2.491672 2.908707 3.513368 17 H 3.386914 2.179942 3.163084 3.768531 4.324691 18 H 3.083627 2.152661 3.333219 3.605871 3.915315 19 C 3.672609 2.773086 3.922002 4.153947 4.284833 20 C 4.162191 3.593032 2.960749 3.872101 5.082798 21 O 5.125560 4.576646 3.467852 4.635840 6.113276 22 O 4.370419 3.333864 5.012753 5.111620 4.807590 23 O 4.477737 3.569405 3.938869 4.613536 5.289520 6 7 8 9 10 6 H 0.000000 7 C 3.590713 0.000000 8 H 3.452930 1.091474 0.000000 9 C 3.308920 1.412416 2.231100 0.000000 10 H 3.057979 2.231401 2.686709 1.095140 0.000000 11 H 2.513266 3.618932 4.168461 2.523423 2.324102 12 H 4.300018 2.601615 2.715564 3.645856 4.528396 13 C 3.457616 3.365544 4.122372 2.858317 3.469017 14 H 4.334766 3.795254 4.717949 3.049697 3.657329 15 H 3.679997 4.374420 5.011651 3.899923 4.376763 16 C 4.004861 2.935645 3.643534 3.079864 3.982456 17 H 4.856836 2.927651 3.811686 3.101821 4.134411 18 H 4.655832 3.963805 4.556909 4.198185 5.070416 19 C 4.998972 1.487551 2.264879 2.336076 3.314845 20 C 4.637025 2.327388 3.365178 1.488922 2.237968 21 O 5.350887 3.534597 4.560244 2.505404 2.949618 22 O 5.966435 2.504994 2.953237 3.544950 4.497727 23 O 5.481144 2.357494 3.362414 2.359901 3.298457 11 12 13 14 15 11 H 0.000000 12 H 4.863827 0.000000 13 C 2.227295 3.515649 0.000000 14 H 2.502132 4.275422 1.122967 0.000000 15 H 2.659202 4.117925 1.127586 1.803784 0.000000 16 C 3.477019 2.233282 1.503268 2.157441 2.166466 17 H 4.015009 2.549559 2.162786 2.284840 2.990129 18 H 4.298119 2.559633 2.167355 2.793668 2.298858 19 C 4.630155 2.778834 3.884109 4.035044 4.949268 20 C 3.190357 4.208980 3.040305 2.706963 4.142217 21 O 3.396076 5.253402 3.384815 2.667557 4.359645 22 O 5.796719 2.914630 4.816941 4.987818 5.813417 23 O 4.418935 3.819682 3.726450 3.473439 4.832262 16 17 18 19 20 16 C 0.000000 17 H 1.123236 0.000000 18 H 1.124846 1.801331 0.000000 19 C 3.123833 2.584856 4.050143 0.000000 20 C 3.225823 2.779631 4.297387 2.284904 0.000000 21 O 3.886666 3.392458 4.853505 3.409887 1.221131 22 O 3.775973 3.134955 4.484558 1.220286 3.411422 23 O 3.319914 2.530595 4.280118 1.414700 1.408671 21 22 23 21 O 0.000000 22 O 4.439466 0.000000 23 O 2.232485 2.239949 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 2.053757 1.254896 -0.400067 2 6 0 1.051353 1.369224 0.549781 3 6 0 1.671630 -1.117317 -0.297470 4 6 0 2.348831 -0.027563 -0.874924 5 1 0 2.469842 2.145231 -0.893291 6 1 0 2.980129 -0.162318 -1.763677 7 6 0 -0.393963 0.802975 -1.004121 8 1 0 -0.014504 1.555400 -1.697795 9 6 0 -0.241598 -0.594129 -1.144839 10 1 0 0.085954 -1.105396 -2.056238 11 1 0 1.740719 -2.109935 -0.770119 12 1 0 0.632696 2.352430 0.816198 13 6 0 1.376818 -1.065978 1.163420 14 1 0 0.659136 -1.872066 1.473598 15 1 0 2.352526 -1.287252 1.683499 16 6 0 0.851741 0.272995 1.600751 17 1 0 -0.239405 0.193716 1.855258 18 1 0 1.374805 0.609802 2.537897 19 6 0 -1.605117 1.034262 -0.172003 20 6 0 -1.287151 -1.225168 -0.293077 21 8 0 -1.543900 -2.367615 0.053413 22 8 0 -2.202910 2.019102 0.230280 23 8 0 -2.128153 -0.219586 0.222554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194253 0.8662482 0.6687011 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 469.2881076936 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) = -0.442563965458E-01 A.U. after 15 cycles Convg = 0.8345D-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 -0.007335779 0.006446174 -0.000031018 2 6 0.018479402 0.011016347 0.019056881 3 6 -0.006785717 -0.007426783 -0.004529340 4 6 0.004499405 0.006443110 0.004712262 5 1 -0.000356755 0.000148878 -0.000076697 6 1 0.000298959 0.000298051 -0.000155146 7 6 0.005679136 0.002522136 0.003030334 8 1 0.002297856 -0.000613962 -0.001471317 9 6 -0.003208216 -0.001824682 -0.002631802 10 1 -0.000453531 -0.000462827 0.001199213 11 1 0.000783766 0.000278161 0.002453661 12 1 0.000563333 0.000568407 0.000019015 13 6 -0.005983666 0.007936571 -0.001534075 14 1 -0.000932180 0.001435390 -0.002527972 15 1 0.001232146 -0.000012057 0.001022139 16 6 -0.005294096 -0.025902131 -0.019486227 17 1 0.000118616 -0.001206583 -0.001665764 18 1 -0.000957038 -0.000013687 -0.001205541 19 6 -0.001783323 0.003516141 0.002771738 20 6 0.000141620 0.000721840 0.002070680 21 8 -0.000287217 -0.000734556 -0.001872371 22 8 -0.000442996 0.001108658 -0.000345047 23 8 -0.000273724 -0.004242598 0.001196394 ------------------------------------------------------------------- Cartesian Forces: Max 0.025902131 RMS 0.005976204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028289596 RMS 0.002984062 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 --- -0.08402 -0.00167 0.00213 0.00710 0.00859 Eigenvalues --- 0.00937 0.01145 0.01437 0.01782 0.01847 Eigenvalues --- 0.01908 0.02269 0.02447 0.02843 0.03006 Eigenvalues --- 0.03104 0.03123 0.03224 0.03571 0.03575 Eigenvalues --- 0.03870 0.03923 0.04149 0.04244 0.04924 Eigenvalues --- 0.05418 0.05941 0.06259 0.06675 0.07086 Eigenvalues --- 0.08017 0.10290 0.10633 0.10948 0.11151 Eigenvalues --- 0.12170 0.13459 0.14797 0.16406 0.18160 Eigenvalues --- 0.19390 0.24865 0.25201 0.28326 0.29511 Eigenvalues --- 0.30761 0.32974 0.33776 0.38201 0.39713 Eigenvalues --- 0.39740 0.40340 0.40448 0.40638 0.40689 Eigenvalues --- 0.42095 0.42648 0.43741 0.45494 0.50515 Eigenvalues --- 0.81041 0.96602 0.97378 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.63747 0.58350 -0.13871 0.11679 -0.11336 D58 D60 R7 D46 D65 1 -0.10672 0.10293 -0.10114 -0.09972 0.09818 RFO step: Lambda0=1.095972995D-05 Lambda=-7.63554155D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.09225716 RMS(Int)= 0.00342861 Iteration 2 RMS(Cart)= 0.00456127 RMS(Int)= 0.00131191 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00131186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61855 0.00882 0.00000 0.04184 0.04226 2.66081 R2 2.64377 0.00007 0.00000 0.00271 0.00360 2.64736 R3 2.07792 0.00010 0.00000 -0.00152 -0.00152 2.07640 R4 4.15060 -0.00162 0.00000 0.00207 0.00244 4.15304 R5 2.08123 -0.00022 0.00000 0.00033 0.00033 2.08156 R6 2.89449 -0.02829 0.00000 -0.12278 -0.12274 2.77175 R7 2.65882 -0.00991 0.00000 -0.03361 -0.03319 2.62564 R8 4.07594 -0.00091 0.00000 -0.06304 -0.06318 4.01276 R9 2.08167 -0.00040 0.00000 -0.00047 -0.00047 2.08120 R10 2.81801 -0.00495 0.00000 0.00241 0.00150 2.81951 R11 2.07576 -0.00016 0.00000 0.00246 0.00246 2.07822 R12 2.06259 -0.00021 0.00000 -0.00059 -0.00059 2.06200 R13 2.66908 -0.00312 0.00000 -0.01881 -0.01892 2.65016 R14 2.81106 -0.00304 0.00000 -0.01124 -0.01090 2.80016 R15 2.06951 -0.00052 0.00000 0.00017 0.00017 2.06969 R16 2.81366 0.00034 0.00000 0.01658 0.01623 2.82989 R17 2.12210 0.00028 0.00000 -0.00365 -0.00365 2.11845 R18 2.13083 0.00020 0.00000 -0.00549 -0.00549 2.12534 R19 2.84076 0.01084 0.00000 0.09702 0.09598 2.93674 R20 2.12261 0.00034 0.00000 0.00179 0.00179 2.12440 R21 2.12565 -0.00107 0.00000 0.00047 0.00047 2.12612 R22 2.30601 -0.00110 0.00000 0.00132 0.00132 2.30733 R23 2.67340 -0.00332 0.00000 -0.00836 -0.00807 2.66532 R24 2.30760 -0.00134 0.00000 -0.00133 -0.00133 2.30628 R25 2.66200 0.00088 0.00000 0.00014 -0.00003 2.66197 A1 2.04978 0.00085 0.00000 0.00566 0.00437 2.05415 A2 2.11111 0.00005 0.00000 -0.00300 -0.00239 2.10872 A3 2.10619 -0.00092 0.00000 -0.00294 -0.00246 2.10373 A4 1.54059 0.00171 0.00000 0.00916 0.00755 1.54814 A5 2.11118 0.00227 0.00000 0.01922 0.01964 2.13082 A6 2.10083 -0.00080 0.00000 -0.01029 -0.00957 2.09126 A7 1.72253 0.00035 0.00000 -0.01105 -0.00925 1.71328 A8 1.78766 -0.00279 0.00000 -0.02827 -0.02937 1.75828 A9 2.00800 -0.00114 0.00000 0.00254 0.00116 2.00916 A10 1.64870 0.00439 0.00000 0.08580 0.08162 1.73032 A11 2.08477 0.00041 0.00000 0.01812 0.01449 2.09926 A12 2.06072 -0.00063 0.00000 -0.02307 -0.02030 2.04042 A13 1.67664 0.00132 0.00000 0.05013 0.05029 1.72693 A14 1.77334 -0.00591 0.00000 -0.11539 -0.11503 1.65831 A15 2.05303 0.00031 0.00000 -0.00368 -0.00286 2.05017 A16 2.05916 -0.00009 0.00000 0.02225 0.02101 2.08017 A17 2.10401 0.00038 0.00000 -0.01346 -0.01317 2.09083 A18 2.11026 -0.00034 0.00000 -0.01224 -0.01171 2.09855 A19 1.61394 0.00172 0.00000 0.07620 0.07779 1.69173 A20 1.82814 0.00036 0.00000 -0.02615 -0.02991 1.79823 A21 1.67090 -0.00271 0.00000 -0.09321 -0.09139 1.57950 A22 2.19084 -0.00153 0.00000 -0.00661 -0.00742 2.18342 A23 2.13104 0.00000 0.00000 0.00713 0.00843 2.13947 A24 1.87272 0.00166 0.00000 0.01221 0.01133 1.88405 A25 1.87180 0.00064 0.00000 0.01604 0.01092 1.88273 A26 1.51918 -0.00034 0.00000 -0.01244 -0.00997 1.50920 A27 1.87061 -0.00038 0.00000 0.04792 0.04977 1.92038 A28 2.18581 0.00066 0.00000 0.03603 0.03501 2.22082 A29 1.86135 -0.00132 0.00000 -0.01008 -0.00919 1.85216 A30 2.08089 0.00083 0.00000 -0.05418 -0.05438 2.02651 A31 1.95221 -0.00185 0.00000 -0.02053 -0.01960 1.93261 A32 1.84837 0.00149 0.00000 0.04264 0.04287 1.89124 A33 1.96570 -0.00094 0.00000 -0.00475 -0.00649 1.95922 A34 1.85954 -0.00001 0.00000 0.00327 0.00312 1.86267 A35 1.91323 0.00229 0.00000 0.00509 0.00450 1.91774 A36 1.92075 -0.00099 0.00000 -0.02486 -0.02345 1.89729 A37 1.97397 0.00250 0.00000 0.01693 0.01731 1.99128 A38 1.90984 -0.00291 0.00000 0.00777 0.00740 1.91724 A39 1.87209 -0.00035 0.00000 0.00845 0.00885 1.88094 A40 1.92023 0.00128 0.00000 -0.01391 -0.01475 1.90548 A41 1.92480 -0.00151 0.00000 -0.02896 -0.02857 1.89623 A42 1.85885 0.00084 0.00000 0.01003 0.00972 1.86856 A43 2.35852 -0.00001 0.00000 0.00046 0.00002 2.35854 A44 1.89571 0.00058 0.00000 0.00252 0.00280 1.89852 A45 2.02889 -0.00058 0.00000 -0.00341 -0.00392 2.02497 A46 2.35531 -0.00001 0.00000 -0.00299 -0.00289 2.35242 A47 1.90296 -0.00019 0.00000 0.00202 0.00150 1.90446 A48 2.02469 0.00020 0.00000 0.00151 0.00161 2.02630 A49 1.88585 -0.00068 0.00000 -0.00489 -0.00491 1.88094 D1 -1.19719 0.00176 0.00000 0.02084 0.02316 -1.17403 D2 -2.92688 0.00017 0.00000 0.02697 0.02800 -2.89888 D3 0.60752 -0.00056 0.00000 -0.00773 -0.00746 0.60006 D4 1.75375 0.00156 0.00000 0.01888 0.02017 1.77391 D5 0.02406 -0.00003 0.00000 0.02501 0.02501 0.04907 D6 -2.72472 -0.00076 0.00000 -0.00969 -0.01045 -2.73518 D7 -0.06929 0.00045 0.00000 0.02633 0.02605 -0.04324 D8 2.92394 0.00005 0.00000 -0.00069 -0.00182 2.92212 D9 -3.02079 0.00054 0.00000 0.02829 0.02903 -2.99177 D10 -0.02757 0.00014 0.00000 0.00128 0.00116 -0.02641 D11 -0.88945 -0.00305 0.00000 0.06501 0.06397 -0.82549 D12 1.34092 -0.00396 0.00000 0.07913 0.07656 1.41747 D13 -3.02938 -0.00299 0.00000 0.05737 0.05843 -2.97095 D14 1.22359 -0.00046 0.00000 0.08532 0.08449 1.30808 D15 -2.82922 -0.00137 0.00000 0.09944 0.09708 -2.73214 D16 -0.91633 -0.00040 0.00000 0.07769 0.07895 -0.83738 D17 -2.99691 -0.00237 0.00000 0.07612 0.07473 -2.92217 D18 -0.76654 -0.00328 0.00000 0.09024 0.08732 -0.67921 D19 1.14636 -0.00231 0.00000 0.06849 0.06919 1.21555 D20 -0.42215 0.00167 0.00000 -0.01332 -0.01353 -0.43568 D21 -2.56945 0.00043 0.00000 -0.01290 -0.01217 -2.58162 D22 1.70394 0.00111 0.00000 -0.03318 -0.03239 1.67155 D23 1.24204 0.00179 0.00000 -0.02247 -0.02467 1.21737 D24 -0.90526 0.00055 0.00000 -0.02205 -0.02332 -0.92857 D25 -2.91505 0.00123 0.00000 -0.04233 -0.04353 -2.95858 D26 3.09020 0.00026 0.00000 -0.04990 -0.05083 3.03937 D27 0.94290 -0.00099 0.00000 -0.04947 -0.04948 0.89342 D28 -1.06689 -0.00031 0.00000 -0.06975 -0.06970 -1.13659 D29 1.20781 -0.00298 0.00000 -0.09450 -0.09719 1.11063 D30 -1.78485 -0.00264 0.00000 -0.06729 -0.06908 -1.85394 D31 2.94513 0.00120 0.00000 0.01713 0.01624 2.96137 D32 -0.04753 0.00153 0.00000 0.04434 0.04434 -0.00319 D33 -0.63669 0.00148 0.00000 -0.00512 -0.00541 -0.64210 D34 2.65383 0.00181 0.00000 0.02208 0.02270 2.67653 D35 -0.75043 -0.00044 0.00000 0.16778 0.17110 -0.57933 D36 1.45007 0.00024 0.00000 0.20425 0.20659 1.65666 D37 -2.74361 0.00095 0.00000 0.14874 0.15111 -2.59250 D38 -2.84968 -0.00180 0.00000 0.12724 0.12638 -2.72330 D39 -0.64919 -0.00111 0.00000 0.16372 0.16187 -0.48731 D40 1.44032 -0.00040 0.00000 0.10820 0.10640 1.54672 D41 1.34151 -0.00110 0.00000 0.14392 0.14406 1.48558 D42 -2.74118 -0.00041 0.00000 0.18039 0.17956 -2.56162 D43 -0.65167 0.00030 0.00000 0.12488 0.12408 -0.52759 D44 2.93641 0.00032 0.00000 -0.03936 -0.03945 2.89696 D45 -1.32785 0.00023 0.00000 -0.02110 -0.02107 -1.34892 D46 0.77231 -0.00056 0.00000 -0.02660 -0.02575 0.74655 D47 1.16471 -0.00118 0.00000 -0.06540 -0.06379 1.10092 D48 -3.09955 -0.00127 0.00000 -0.04713 -0.04541 3.13822 D49 -0.99939 -0.00206 0.00000 -0.05263 -0.05009 -1.04949 D50 -0.63737 0.00062 0.00000 -0.05555 -0.05589 -0.69326 D51 1.38156 0.00054 0.00000 -0.03728 -0.03751 1.34405 D52 -2.80147 -0.00025 0.00000 -0.04278 -0.04219 -2.84366 D53 -0.32728 -0.00119 0.00000 -0.14788 -0.14754 -0.47482 D54 -2.05183 -0.00151 0.00000 -0.15927 -0.15843 -2.21027 D55 1.67212 -0.00196 0.00000 -0.09014 -0.08934 1.58278 D56 1.48867 0.00065 0.00000 -0.07212 -0.07328 1.41539 D57 -0.23588 0.00033 0.00000 -0.08351 -0.08417 -0.32005 D58 -2.79512 -0.00012 0.00000 -0.01438 -0.01508 -2.81019 D59 -2.08944 0.00110 0.00000 -0.03995 -0.04064 -2.13008 D60 2.46919 0.00078 0.00000 -0.05133 -0.05153 2.41766 D61 -0.09004 0.00033 0.00000 0.01779 0.01757 -0.07247 D62 1.29705 0.00036 0.00000 0.00222 0.00431 1.30136 D63 -1.83097 0.00033 0.00000 0.04437 0.04664 -1.78433 D64 -0.38817 0.00005 0.00000 -0.03000 -0.03056 -0.41873 D65 2.76700 0.00002 0.00000 0.01215 0.01176 2.77876 D66 -3.11150 0.00011 0.00000 -0.05657 -0.05733 3.11435 D67 0.04367 0.00008 0.00000 -0.01442 -0.01501 0.02866 D68 -1.00837 -0.00061 0.00000 -0.00847 -0.01063 -1.01900 D69 2.10856 -0.00074 0.00000 0.02097 0.01789 2.12645 D70 -3.00858 -0.00053 0.00000 -0.04461 -0.04283 -3.05141 D71 0.10835 -0.00067 0.00000 -0.01518 -0.01432 0.09403 D72 0.67372 -0.00094 0.00000 -0.01507 -0.01601 0.65772 D73 -2.49254 -0.00108 0.00000 0.01436 0.01251 -2.48003 D74 -0.24214 0.00029 0.00000 0.02802 0.02875 -0.21338 D75 1.89940 -0.00078 0.00000 0.03976 0.03955 1.93895 D76 -2.33836 0.00012 0.00000 0.02627 0.02629 -2.31207 D77 -2.42762 0.00166 0.00000 0.05445 0.05551 -2.37211 D78 -0.28609 0.00059 0.00000 0.06618 0.06631 -0.21978 D79 1.75934 0.00149 0.00000 0.05270 0.05305 1.81238 D80 1.81586 0.00090 0.00000 0.06200 0.06272 1.87857 D81 -2.32579 -0.00016 0.00000 0.07374 0.07352 -2.25228 D82 -0.28037 0.00073 0.00000 0.06025 0.06026 -0.22011 D83 0.02468 -0.00039 0.00000 0.00566 0.00655 0.03123 D84 -3.10624 -0.00041 0.00000 0.03879 0.03975 -3.06649 D85 -0.08114 0.00063 0.00000 0.00563 0.00459 -0.07655 D86 3.04103 0.00052 0.00000 0.02873 0.02705 3.06808 Item Value Threshold Converged? Maximum Force 0.028290 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.357822 0.001800 NO RMS Displacement 0.092162 0.001200 NO Predicted change in Energy=-4.584661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729664 -0.764293 -0.108848 2 6 0 0.648300 -0.838876 0.170841 3 6 0 -0.544719 1.620557 0.155153 4 6 0 -1.320021 0.505799 -0.139346 5 1 0 -1.278861 -1.644039 -0.471830 6 1 0 -2.331802 0.628356 -0.552528 7 6 0 1.041133 0.152318 -1.750899 8 1 0 0.377025 -0.466537 -2.356387 9 6 0 0.834107 1.507601 -1.455801 10 1 0 0.174512 2.206980 -1.980528 11 1 0 -0.937185 2.633498 -0.026053 12 1 0 1.232071 -1.756429 -0.004202 13 6 0 0.487116 1.462864 1.221255 14 1 0 1.210688 2.318920 1.202907 15 1 0 -0.028004 1.495887 2.220491 16 6 0 1.256530 0.117977 1.101342 17 1 0 2.318097 0.325896 0.795342 18 1 0 1.294362 -0.366509 2.116070 19 6 0 2.489628 -0.128622 -1.614459 20 6 0 2.164364 2.048629 -1.031250 21 8 0 2.557910 3.118410 -0.595202 22 8 0 3.193370 -1.119880 -1.728299 23 8 0 3.143771 1.050459 -1.200727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408039 0.000000 3 C 2.406534 2.733560 0.000000 4 C 1.400923 2.403884 1.389427 0.000000 5 H 1.098785 2.185238 3.404359 2.175786 0.000000 6 H 2.168679 3.399565 2.163086 1.099745 2.505789 7 C 2.583065 2.197696 2.881611 2.880468 3.200826 8 H 2.522866 2.568873 3.393141 2.956463 2.771286 9 C 3.069392 2.861197 2.123463 2.716050 3.919907 10 H 3.626180 3.759003 2.328588 2.918492 4.383927 11 H 3.405128 3.822291 1.101324 2.164832 4.314253 12 H 2.200839 1.101514 3.819216 3.413080 2.556578 13 C 2.865302 2.535223 1.492020 2.456207 3.954499 14 H 3.871933 3.369438 2.160314 3.390213 4.970679 15 H 3.320626 3.179555 2.132641 2.866778 4.321155 16 C 2.487554 1.466746 2.529331 2.885885 3.465224 17 H 3.360791 2.129534 3.206510 3.760573 4.292374 18 H 3.034003 2.103436 3.343030 3.561296 3.866626 19 C 3.610372 2.661249 3.924082 4.134232 4.219431 20 C 4.139898 3.475796 2.988299 3.913663 5.079818 21 O 5.110779 4.460218 3.526032 4.698073 6.116940 22 O 4.259021 3.187959 5.003069 5.053544 4.674859 23 O 4.414637 3.417332 3.970942 4.620457 5.229846 6 7 8 9 10 6 H 0.000000 7 C 3.611010 0.000000 8 H 3.433722 1.091163 0.000000 9 C 3.407632 1.402403 2.217476 0.000000 10 H 3.288290 2.241739 2.707393 1.095232 0.000000 11 H 2.498545 3.611798 4.094853 2.539547 2.288616 12 H 4.323084 2.594364 2.815617 3.594358 4.553340 13 C 3.433513 3.295173 4.066231 2.699822 3.301946 14 H 4.299860 3.667135 4.595905 2.805135 3.349694 15 H 3.708063 4.326680 4.996295 3.776042 4.265586 16 C 3.983955 2.860569 3.615394 2.940830 3.877192 17 H 4.850752 2.853788 3.785380 2.943858 3.979810 18 H 4.610883 3.909828 4.566660 4.059852 4.965786 19 C 4.994688 1.481783 2.264450 2.333056 3.308897 20 C 4.739395 2.318520 3.358069 1.497511 2.210365 21 O 5.487392 3.526180 4.550810 2.511341 2.903517 22 O 5.913231 2.500225 2.958572 3.541756 4.499458 23 O 5.529940 2.351687 3.360314 2.368246 3.280568 11 12 13 14 15 11 H 0.000000 12 H 4.896693 0.000000 13 C 2.225937 3.524279 0.000000 14 H 2.494526 4.250416 1.121038 0.000000 15 H 2.677261 4.136980 1.124682 1.802003 0.000000 16 C 3.522960 2.176286 1.554058 2.203762 2.191154 17 H 4.073889 2.480886 2.196950 2.316162 2.983976 18 H 4.309122 2.536003 2.190650 2.837675 2.286499 19 C 4.679251 2.612304 3.818921 3.945086 4.866656 20 C 3.312416 4.049995 2.868809 2.444180 3.960533 21 O 3.574179 5.086372 3.213804 2.384825 4.153029 22 O 5.834978 2.687824 4.763848 4.934404 5.728213 23 O 4.532116 3.600678 3.618548 3.335155 4.686501 16 17 18 19 20 16 C 0.000000 17 H 1.124184 0.000000 18 H 1.125092 1.808806 0.000000 19 C 2.992811 2.458282 3.924551 0.000000 20 C 3.016543 2.515528 4.061456 2.277356 0.000000 21 O 3.684352 3.128779 4.592626 3.403934 1.220429 22 O 3.645615 3.037291 4.353501 1.220986 3.403554 23 O 3.119411 2.278381 4.053302 1.410429 1.408653 21 22 23 21 O 0.000000 22 O 4.432925 0.000000 23 O 2.233006 2.234091 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 2.026832 1.321492 -0.217880 2 6 0 0.920170 1.334939 0.652575 3 6 0 1.745219 -1.063926 -0.365800 4 6 0 2.420136 0.087537 -0.751969 5 1 0 2.446776 2.258464 -0.609107 6 1 0 3.136187 0.056371 -1.586079 7 6 0 -0.359637 0.782659 -1.046527 8 1 0 0.033112 1.517209 -1.751383 9 6 0 -0.177127 -0.604529 -1.142098 10 1 0 0.119320 -1.174523 -2.029092 11 1 0 1.920734 -2.014092 -0.894283 12 1 0 0.409747 2.269085 0.935721 13 6 0 1.297289 -1.139506 1.055386 14 1 0 0.558243 -1.970826 1.194834 15 1 0 2.188413 -1.388034 1.694949 16 6 0 0.685603 0.200112 1.551735 17 1 0 -0.418355 0.064028 1.714673 18 1 0 1.137814 0.453946 2.550186 19 6 0 -1.571618 1.028593 -0.230256 20 6 0 -1.237724 -1.223487 -0.285031 21 8 0 -1.504875 -2.361911 0.064354 22 8 0 -2.155948 2.021572 0.173918 23 8 0 -2.092533 -0.211528 0.194076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400554 0.8992597 0.6807141 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 472.5189393952 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) = -0.416984151492E-01 A.U. after 15 cycles Convg = 0.5232D-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 0.010371017 0.005329097 0.000746339 2 6 -0.023006355 -0.005971786 -0.013509516 3 6 0.010696976 0.000841954 0.009364822 4 6 -0.005582660 -0.012440066 -0.006388866 5 1 0.000183727 -0.000034589 0.000594245 6 1 -0.000813605 -0.000732414 0.000370072 7 6 0.001313097 -0.007686371 0.000827313 8 1 0.001647613 -0.002146950 0.000102831 9 6 -0.000504115 0.013798641 -0.004764011 10 1 -0.003092872 -0.002502692 -0.001067003 11 1 0.001008932 0.000350026 0.001063912 12 1 -0.002787256 -0.002917701 -0.001195317 13 6 0.008320491 -0.013456334 0.000719202 14 1 0.000389087 -0.000260936 0.000767322 15 1 -0.000079676 -0.000389157 -0.000752796 16 6 -0.002683142 0.025634029 0.012770890 17 1 0.000745705 0.000118135 0.003454661 18 1 0.000327124 0.001174104 0.000575406 19 6 0.002013209 -0.001492761 0.001186378 20 6 -0.000730963 0.001582973 -0.001023984 21 8 0.000695962 0.000615619 -0.001524251 22 8 0.000326356 0.000328330 -0.002170823 23 8 0.001241350 0.000258847 -0.000146827 ------------------------------------------------------------------- Cartesian Forces: Max 0.025634029 RMS 0.006313079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020706299 RMS 0.003144599 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 --- -0.08363 -0.00605 0.00221 0.00730 0.00870 Eigenvalues --- 0.00936 0.01141 0.01445 0.01785 0.01847 Eigenvalues --- 0.01948 0.02270 0.02458 0.02842 0.03039 Eigenvalues --- 0.03104 0.03126 0.03357 0.03571 0.03641 Eigenvalues --- 0.03874 0.03910 0.04164 0.04275 0.04933 Eigenvalues --- 0.05565 0.06040 0.06268 0.06903 0.07221 Eigenvalues --- 0.08106 0.10341 0.10727 0.10918 0.11340 Eigenvalues --- 0.12196 0.13453 0.14837 0.16396 0.18871 Eigenvalues --- 0.19451 0.24950 0.25672 0.28911 0.29731 Eigenvalues --- 0.30763 0.33197 0.35401 0.38202 0.39715 Eigenvalues --- 0.39741 0.40339 0.40448 0.40641 0.40695 Eigenvalues --- 0.42281 0.42655 0.43787 0.45513 0.50565 Eigenvalues --- 0.81138 0.96603 0.97384 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.63546 -0.58024 0.14057 -0.11732 0.11407 D60 D58 R7 D65 D46 1 -0.10631 0.10603 0.10507 -0.10002 0.09972 RFO step: Lambda0=4.335863780D-07 Lambda=-8.66142797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10591606 RMS(Int)= 0.00451901 Iteration 2 RMS(Cart)= 0.00624501 RMS(Int)= 0.00186430 Iteration 3 RMS(Cart)= 0.00001762 RMS(Int)= 0.00186426 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00186426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 -0.01289 0.00000 -0.01613 -0.01527 2.64554 R2 2.64736 -0.00841 0.00000 -0.00561 -0.00488 2.64248 R3 2.07640 -0.00026 0.00000 0.00110 0.00110 2.07750 R4 4.15304 0.00241 0.00000 -0.01511 -0.01469 4.13835 R5 2.08156 0.00114 0.00000 0.00070 0.00070 2.08226 R6 2.77175 0.02071 0.00000 0.03123 0.03102 2.80277 R7 2.62564 0.01002 0.00000 0.00650 0.00634 2.63198 R8 4.01276 0.00335 0.00000 0.04280 0.04184 4.05460 R9 2.08120 -0.00021 0.00000 0.00036 0.00036 2.08156 R10 2.81951 0.00134 0.00000 -0.00125 -0.00110 2.81841 R11 2.07822 0.00053 0.00000 -0.00072 -0.00072 2.07750 R12 2.06200 0.00016 0.00000 0.00117 0.00117 2.06317 R13 2.65016 0.00833 0.00000 0.01189 0.01127 2.66143 R14 2.80016 0.00249 0.00000 0.00524 0.00582 2.80599 R15 2.06969 0.00078 0.00000 -0.00209 -0.00209 2.06760 R16 2.82989 0.00034 0.00000 -0.00983 -0.01044 2.81945 R17 2.11845 0.00004 0.00000 0.00176 0.00176 2.12022 R18 2.12534 -0.00064 0.00000 0.00323 0.00323 2.12858 R19 2.93674 -0.01746 0.00000 -0.04026 -0.04026 2.89648 R20 2.12440 -0.00021 0.00000 0.00024 0.00024 2.12464 R21 2.12612 0.00002 0.00000 -0.00007 -0.00007 2.12605 R22 2.30733 0.00012 0.00000 -0.00097 -0.00097 2.30636 R23 2.66532 0.00144 0.00000 0.00024 0.00066 2.66598 R24 2.30628 0.00022 0.00000 0.00002 0.00002 2.30630 R25 2.66197 0.00150 0.00000 0.00206 0.00173 2.66370 A1 2.05415 0.00165 0.00000 0.00645 0.00589 2.06004 A2 2.10872 -0.00106 0.00000 -0.00284 -0.00256 2.10616 A3 2.10373 -0.00029 0.00000 -0.00274 -0.00274 2.10099 A4 1.54814 -0.00059 0.00000 0.03199 0.03061 1.57875 A5 2.13082 -0.00235 0.00000 -0.01455 -0.01482 2.11601 A6 2.09126 0.00022 0.00000 0.00200 0.00269 2.09395 A7 1.71328 -0.00146 0.00000 0.00203 0.00509 1.71838 A8 1.75828 0.00331 0.00000 -0.00957 -0.01194 1.74634 A9 2.00916 0.00166 0.00000 0.00353 0.00305 2.01221 A10 1.73032 -0.00321 0.00000 -0.05442 -0.05769 1.67263 A11 2.09926 -0.00012 0.00000 0.00954 0.00789 2.10715 A12 2.04042 0.00063 0.00000 0.00727 0.00916 2.04958 A13 1.72693 -0.00207 0.00000 -0.03644 -0.03298 1.69394 A14 1.65831 0.00655 0.00000 0.07381 0.07228 1.73059 A15 2.05017 -0.00096 0.00000 -0.00765 -0.00764 2.04253 A16 2.08017 -0.00192 0.00000 -0.01110 -0.01237 2.06779 A17 2.09083 0.00035 0.00000 0.00648 0.00676 2.09759 A18 2.09855 0.00176 0.00000 0.00697 0.00762 2.10617 A19 1.69173 -0.00342 0.00000 -0.06820 -0.06569 1.62604 A20 1.79823 -0.00090 0.00000 0.04375 0.03602 1.83424 A21 1.57950 0.00590 0.00000 0.08066 0.08465 1.66415 A22 2.18342 0.00237 0.00000 0.00316 0.00377 2.18719 A23 2.13947 -0.00113 0.00000 -0.01450 -0.01415 2.12532 A24 1.88405 -0.00169 0.00000 -0.00643 -0.00803 1.87602 A25 1.88273 -0.00295 0.00000 0.01955 0.01091 1.89364 A26 1.50920 0.00181 0.00000 0.00638 0.01185 1.52106 A27 1.92038 0.00198 0.00000 -0.09015 -0.08729 1.83309 A28 2.22082 -0.00017 0.00000 -0.01868 -0.01973 2.20108 A29 1.85216 -0.00009 0.00000 0.00504 0.00680 1.85896 A30 2.02651 -0.00016 0.00000 0.04936 0.04797 2.07448 A31 1.93261 0.00085 0.00000 0.00298 0.00349 1.93610 A32 1.89124 -0.00071 0.00000 -0.02244 -0.02238 1.86885 A33 1.95922 0.00035 0.00000 0.00963 0.00850 1.96771 A34 1.86267 0.00007 0.00000 0.00058 0.00038 1.86305 A35 1.91774 -0.00011 0.00000 0.00714 0.00610 1.92383 A36 1.89729 -0.00050 0.00000 0.00115 0.00284 1.90013 A37 1.99128 -0.00104 0.00000 -0.00720 -0.00724 1.98404 A38 1.91724 0.00203 0.00000 -0.00226 -0.00242 1.91482 A39 1.88094 0.00081 0.00000 0.00138 0.00162 1.88255 A40 1.90548 -0.00035 0.00000 0.00747 0.00647 1.91195 A41 1.89623 -0.00037 0.00000 0.00974 0.01078 1.90700 A42 1.86856 -0.00112 0.00000 -0.00940 -0.00944 1.85912 A43 2.35854 -0.00016 0.00000 -0.00062 -0.00119 2.35735 A44 1.89852 0.00021 0.00000 0.00009 0.00065 1.89916 A45 2.02497 0.00001 0.00000 0.00223 0.00161 2.02658 A46 2.35242 0.00031 0.00000 0.00165 0.00206 2.35448 A47 1.90446 0.00020 0.00000 -0.00005 -0.00094 1.90352 A48 2.02630 -0.00052 0.00000 -0.00155 -0.00117 2.02513 A49 1.88094 0.00132 0.00000 0.00304 0.00286 1.88380 D1 -1.17403 -0.00382 0.00000 -0.00789 -0.00404 -1.17808 D2 -2.89888 -0.00154 0.00000 -0.02939 -0.02774 -2.92662 D3 0.60006 -0.00031 0.00000 -0.00019 0.00035 0.60041 D4 1.77391 -0.00213 0.00000 -0.00309 -0.00086 1.77305 D5 0.04907 0.00015 0.00000 -0.02459 -0.02456 0.02451 D6 -2.73518 0.00138 0.00000 0.00461 0.00353 -2.73165 D7 -0.04324 0.00010 0.00000 -0.01176 -0.01192 -0.05516 D8 2.92212 0.00146 0.00000 0.00397 0.00218 2.92430 D9 -2.99177 -0.00150 0.00000 -0.01652 -0.01511 -3.00687 D10 -0.02641 -0.00014 0.00000 -0.00080 -0.00101 -0.02741 D11 -0.82549 0.00072 0.00000 -0.14500 -0.14526 -0.97074 D12 1.41747 0.00164 0.00000 -0.15349 -0.15556 1.26191 D13 -2.97095 0.00128 0.00000 -0.13639 -0.13489 -3.10584 D14 1.30808 -0.00185 0.00000 -0.15463 -0.15473 1.15335 D15 -2.73214 -0.00093 0.00000 -0.16312 -0.16504 -2.89718 D16 -0.83738 -0.00128 0.00000 -0.14602 -0.14436 -0.98174 D17 -2.92217 0.00034 0.00000 -0.15283 -0.15321 -3.07538 D18 -0.67921 0.00126 0.00000 -0.16133 -0.16351 -0.84273 D19 1.21555 0.00090 0.00000 -0.14423 -0.14284 1.07271 D20 -0.43568 -0.00118 0.00000 0.00742 0.00685 -0.42883 D21 -2.58162 -0.00153 0.00000 0.00454 0.00541 -2.57622 D22 1.67155 -0.00174 0.00000 0.01616 0.01702 1.68857 D23 1.21737 0.00013 0.00000 0.03989 0.03645 1.25383 D24 -0.92857 -0.00022 0.00000 0.03700 0.03502 -0.89356 D25 -2.95858 -0.00043 0.00000 0.04863 0.04663 -2.91196 D26 3.03937 0.00074 0.00000 0.03824 0.03688 3.07625 D27 0.89342 0.00039 0.00000 0.03535 0.03544 0.92886 D28 -1.13659 0.00018 0.00000 0.04698 0.04705 -1.08953 D29 1.11063 0.00482 0.00000 0.07144 0.06720 1.17783 D30 -1.85394 0.00360 0.00000 0.05571 0.05313 -1.80080 D31 2.96137 0.00018 0.00000 -0.00487 -0.00690 2.95447 D32 -0.00319 -0.00104 0.00000 -0.02060 -0.02098 -0.02416 D33 -0.64210 -0.00113 0.00000 0.01435 0.01372 -0.62838 D34 2.67653 -0.00235 0.00000 -0.00139 -0.00035 2.67617 D35 -0.57933 -0.00292 0.00000 -0.20495 -0.20320 -0.78253 D36 1.65666 -0.00296 0.00000 -0.21912 -0.21788 1.43878 D37 -2.59250 -0.00222 0.00000 -0.17408 -0.17246 -2.76496 D38 -2.72330 -0.00125 0.00000 -0.18847 -0.18890 -2.91220 D39 -0.48731 -0.00129 0.00000 -0.20265 -0.20357 -0.69089 D40 1.54672 -0.00055 0.00000 -0.15761 -0.15816 1.38856 D41 1.48558 -0.00136 0.00000 -0.19062 -0.19033 1.29525 D42 -2.56162 -0.00140 0.00000 -0.20480 -0.20500 -2.76662 D43 -0.52759 -0.00067 0.00000 -0.15976 -0.15958 -0.68718 D44 2.89696 0.00028 0.00000 0.01645 0.01550 2.91246 D45 -1.34892 0.00043 0.00000 0.00556 0.00480 -1.34412 D46 0.74655 -0.00045 0.00000 -0.00195 -0.00133 0.74523 D47 1.10092 0.00027 0.00000 0.03708 0.03973 1.14065 D48 3.13822 0.00041 0.00000 0.02620 0.02903 -3.11593 D49 -1.04949 -0.00047 0.00000 0.01869 0.02290 -1.02659 D50 -0.69326 -0.00078 0.00000 0.03962 0.03935 -0.65391 D51 1.34405 -0.00063 0.00000 0.02874 0.02865 1.37270 D52 -2.84366 -0.00151 0.00000 0.02123 0.02252 -2.82114 D53 -0.47482 0.00466 0.00000 0.19653 0.19852 -0.27630 D54 -2.21027 0.00476 0.00000 0.18037 0.18302 -2.02724 D55 1.58278 0.00546 0.00000 0.10407 0.10621 1.68899 D56 1.41539 0.00058 0.00000 0.14432 0.14334 1.55873 D57 -0.32005 0.00067 0.00000 0.12815 0.12784 -0.19221 D58 -2.81019 0.00137 0.00000 0.05185 0.05103 -2.75916 D59 -2.13008 -0.00097 0.00000 0.09579 0.09568 -2.03440 D60 2.41766 -0.00088 0.00000 0.07963 0.08018 2.49785 D61 -0.07247 -0.00018 0.00000 0.00333 0.00337 -0.06910 D62 1.30136 0.00054 0.00000 -0.02098 -0.01668 1.28468 D63 -1.78433 -0.00094 0.00000 -0.06187 -0.05679 -1.84112 D64 -0.41873 0.00091 0.00000 0.00956 0.00909 -0.40964 D65 2.77876 -0.00056 0.00000 -0.03133 -0.03102 2.74774 D66 3.11435 0.00143 0.00000 0.05169 0.04972 -3.11911 D67 0.02866 -0.00005 0.00000 0.01080 0.00961 0.03827 D68 -1.01900 -0.00282 0.00000 -0.02138 -0.02512 -1.04412 D69 2.12645 -0.00218 0.00000 -0.03631 -0.04128 2.08517 D70 -3.05141 -0.00030 0.00000 -0.00173 0.00061 -3.05079 D71 0.09403 0.00034 0.00000 -0.01666 -0.01554 0.07849 D72 0.65772 0.00032 0.00000 -0.04105 -0.04174 0.61597 D73 -2.48003 0.00096 0.00000 -0.05598 -0.05790 -2.53793 D74 -0.21338 0.00037 0.00000 -0.00458 -0.00409 -0.21747 D75 1.93895 0.00201 0.00000 -0.00693 -0.00747 1.93149 D76 -2.31207 0.00028 0.00000 -0.00861 -0.00910 -2.32117 D77 -2.37211 -0.00090 0.00000 -0.02046 -0.01933 -2.39144 D78 -0.21978 0.00075 0.00000 -0.02281 -0.02270 -0.24248 D79 1.81238 -0.00099 0.00000 -0.02449 -0.02433 1.78805 D80 1.87857 -0.00063 0.00000 -0.02580 -0.02486 1.85371 D81 -2.25228 0.00101 0.00000 -0.02815 -0.02824 -2.28051 D82 -0.22011 -0.00072 0.00000 -0.02984 -0.02987 -0.24998 D83 0.03123 0.00022 0.00000 -0.02153 -0.01974 0.01150 D84 -3.06649 -0.00093 0.00000 -0.05354 -0.05119 -3.11768 D85 -0.07655 -0.00045 0.00000 0.02355 0.02182 -0.05473 D86 3.06808 0.00006 0.00000 0.01174 0.00908 3.07716 Item Value Threshold Converged? Maximum Force 0.020706 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.361190 0.001800 NO RMS Displacement 0.106867 0.001200 NO Predicted change in Energy=-7.457939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786511 -0.715578 -0.121932 2 6 0 0.574644 -0.872194 0.165495 3 6 0 -0.469168 1.640689 0.193779 4 6 0 -1.309466 0.581174 -0.139644 5 1 0 -1.380742 -1.559886 -0.499615 6 1 0 -2.309698 0.768142 -0.555793 7 6 0 1.103487 0.104164 -1.722045 8 1 0 0.516299 -0.596500 -2.318926 9 6 0 0.797255 1.465255 -1.529302 10 1 0 0.042673 2.039960 -2.074675 11 1 0 -0.783401 2.682882 0.025201 12 1 0 1.086768 -1.833635 -0.000357 13 6 0 0.546377 1.403001 1.259873 14 1 0 1.308372 2.226313 1.278286 15 1 0 0.004756 1.439970 2.246809 16 6 0 1.239336 0.042469 1.125365 17 1 0 2.311672 0.194683 0.823690 18 1 0 1.258383 -0.465221 2.129175 19 6 0 2.570364 -0.051564 -1.552204 20 6 0 2.072449 2.136063 -1.142097 21 8 0 2.379953 3.262272 -0.786336 22 8 0 3.354669 -0.983670 -1.627026 23 8 0 3.124256 1.200177 -1.210676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399959 0.000000 3 C 2.398410 2.721198 0.000000 4 C 1.398342 2.399011 1.392782 0.000000 5 H 1.099368 2.176884 3.399329 2.172279 0.000000 6 H 2.170198 3.395642 2.170425 1.099364 2.507155 7 C 2.608531 2.189922 2.916254 2.924701 3.230293 8 H 2.557006 2.500352 3.505688 3.077273 2.799423 9 C 3.040565 2.895783 2.145603 2.674140 3.867222 10 H 3.477605 3.712411 2.359509 2.775010 4.179212 11 H 3.401645 3.808219 1.101512 2.172809 4.316634 12 H 2.184950 1.101884 3.811765 3.404796 2.532351 13 C 2.859082 2.524871 1.491437 2.465400 3.948200 14 H 3.873482 3.373041 2.163044 3.401482 4.972682 15 H 3.299004 3.162711 2.116560 2.856548 4.296694 16 C 2.496886 1.483163 2.518163 2.896004 3.474609 17 H 3.364745 2.142128 3.196997 3.766965 4.296925 18 H 3.051517 2.118765 3.341414 3.582783 3.882500 19 C 3.708801 2.758047 3.892420 4.177171 4.358236 20 C 4.164882 3.605943 2.913723 3.854859 5.098759 21 O 5.127496 4.610741 3.421645 4.606334 6.121948 22 O 4.414358 3.309697 4.982401 5.139571 4.901754 23 O 4.488828 3.562175 3.883200 4.603060 5.330906 6 7 8 9 10 6 H 0.000000 7 C 3.667540 0.000000 8 H 3.599604 1.091782 0.000000 9 C 3.329692 1.408367 2.225597 0.000000 10 H 3.075414 2.235393 2.689778 1.094126 0.000000 11 H 2.516619 3.641841 4.235387 2.529342 2.346322 12 H 4.314364 2.592210 2.689182 3.647488 4.516378 13 C 3.443378 3.299877 4.099600 2.801127 3.432004 14 H 4.310515 3.680690 4.640645 2.953472 3.588742 15 H 3.696299 4.329364 5.025418 3.858460 4.363102 16 C 3.993562 2.851316 3.576899 3.044177 3.957553 17 H 4.856839 2.819339 3.704777 3.073171 4.117514 18 H 4.632650 3.896164 4.511489 4.162191 5.042444 19 C 5.047748 1.484865 2.259204 2.333491 3.322148 20 C 4.627978 2.324616 3.357593 1.491989 2.235829 21 O 5.316641 3.532502 4.551062 2.507230 2.935430 22 O 6.025068 2.502045 2.947027 3.542196 4.506889 23 O 5.490299 2.355048 3.355251 2.363625 3.308759 11 12 13 14 15 11 H 0.000000 12 H 4.888468 0.000000 13 C 2.220545 3.515113 0.000000 14 H 2.480764 4.262302 1.121971 0.000000 15 H 2.664876 4.115458 1.126394 1.804380 0.000000 16 C 3.503371 2.193238 1.532753 2.190280 2.175967 17 H 4.050703 2.508689 2.183244 2.311015 2.982929 18 H 4.301877 2.537108 2.180113 2.823273 2.283675 19 C 4.605773 2.790173 3.757667 3.846169 4.820738 20 C 3.133286 4.246603 2.938663 2.539727 4.030458 21 O 3.316790 5.315860 3.317509 2.546401 4.261727 22 O 5.770363 2.917511 4.681548 4.788753 5.665911 23 O 4.358393 3.849708 3.576340 3.247355 4.662937 16 17 18 19 20 16 C 0.000000 17 H 1.124314 0.000000 18 H 1.125055 1.802549 0.000000 19 C 2.991631 2.402589 3.930008 0.000000 20 C 3.196654 2.773175 4.258005 2.280749 0.000000 21 O 3.914427 3.465105 4.863366 3.406511 1.220440 22 O 3.619841 2.912450 4.332695 1.220473 3.407635 23 O 3.217188 2.410385 4.172486 1.410778 1.409568 21 22 23 21 O 0.000000 22 O 4.436762 0.000000 23 O 2.233000 2.235090 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 2.134436 1.159116 -0.412957 2 6 0 1.080209 1.398944 0.476409 3 6 0 1.630577 -1.176757 -0.207537 4 6 0 2.390357 -0.163645 -0.787348 5 1 0 2.623951 1.990652 -0.939771 6 1 0 3.063929 -0.379419 -1.628979 7 6 0 -0.367406 0.775873 -1.044101 8 1 0 -0.002529 1.500112 -1.775080 9 6 0 -0.220656 -0.621583 -1.139382 10 1 0 0.119183 -1.175777 -2.019434 11 1 0 1.674551 -2.206286 -0.596722 12 1 0 0.701702 2.418730 0.652244 13 6 0 1.236928 -1.008501 1.221139 14 1 0 0.444246 -1.748770 1.508325 15 1 0 2.144396 -1.246526 1.844522 16 6 0 0.773437 0.416333 1.544183 17 1 0 -0.331548 0.414485 1.751751 18 1 0 1.275763 0.764895 2.488599 19 6 0 -1.567019 1.042771 -0.210723 20 6 0 -1.281994 -1.219107 -0.277666 21 8 0 -1.570677 -2.351911 0.072893 22 8 0 -2.150896 2.045741 0.167027 23 8 0 -2.099284 -0.187924 0.227884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297553 0.8820121 0.6745927 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 470.9050869792 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) = -0.476796044657E-01 A.U. after 15 cycles Convg = 0.8606D-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 0.004555694 0.001973011 -0.000773094 2 6 -0.008679351 -0.000472218 -0.004207976 3 6 0.005491918 0.000056333 0.003257547 4 6 -0.003393751 -0.005300940 -0.002696242 5 1 0.000056164 -0.000049553 0.000270773 6 1 -0.000395504 -0.000299019 0.000060741 7 6 0.000167544 -0.002787169 0.001859882 8 1 0.001436758 -0.001056371 -0.000026925 9 6 -0.001328439 0.004586813 -0.001309415 10 1 -0.000865930 -0.001004383 -0.000237397 11 1 0.000141650 -0.000009505 0.001281684 12 1 -0.001155687 -0.000737428 -0.001297328 13 6 0.002621983 -0.005103712 0.000141178 14 1 0.000424748 -0.000362574 -0.000955315 15 1 0.000654067 0.000307303 -0.000042575 16 6 -0.000288065 0.008911381 0.003073692 17 1 0.000611508 0.000116185 0.001662721 18 1 -0.000376964 0.000644404 0.000266381 19 6 0.000171509 0.000270651 0.000484364 20 6 -0.000270823 0.000136089 0.000240079 21 8 0.000219427 0.000315422 -0.001214689 22 8 -0.000056678 0.000114220 -0.000557587 23 8 0.000258221 -0.000248940 0.000719502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008911381 RMS 0.002355969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007113704 RMS 0.001136809 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08430 -0.00678 0.00336 0.00710 0.00843 Eigenvalues --- 0.00937 0.01148 0.01432 0.01785 0.01839 Eigenvalues --- 0.01939 0.02269 0.02444 0.02844 0.03039 Eigenvalues --- 0.03101 0.03119 0.03350 0.03577 0.03649 Eigenvalues --- 0.03863 0.03926 0.04152 0.04311 0.04964 Eigenvalues --- 0.05598 0.06034 0.06261 0.06900 0.07260 Eigenvalues --- 0.08209 0.10296 0.10692 0.10932 0.11301 Eigenvalues --- 0.12227 0.13468 0.14858 0.16408 0.18999 Eigenvalues --- 0.19594 0.24937 0.25816 0.28984 0.29779 Eigenvalues --- 0.30766 0.33194 0.37025 0.38205 0.39718 Eigenvalues --- 0.39741 0.40340 0.40447 0.40641 0.40702 Eigenvalues --- 0.42517 0.42683 0.43845 0.45543 0.50610 Eigenvalues --- 0.81418 0.96599 0.97385 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.63890 -0.58169 0.13988 -0.11473 0.11338 D58 D60 D65 R7 D46 1 0.11051 -0.10095 -0.10019 0.09991 0.09633 RFO step: Lambda0=3.070610726D-05 Lambda=-7.95866024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07036409 RMS(Int)= 0.00274356 Iteration 2 RMS(Cart)= 0.00325250 RMS(Int)= 0.00058073 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00058072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64554 -0.00478 0.00000 -0.03045 -0.03000 2.61554 R2 2.64248 -0.00308 0.00000 -0.00492 -0.00450 2.63799 R3 2.07750 -0.00009 0.00000 0.00174 0.00174 2.07924 R4 4.13835 -0.00132 0.00000 -0.01569 -0.01580 4.12255 R5 2.08226 0.00030 0.00000 0.00238 0.00238 2.08464 R6 2.80277 0.00666 0.00000 0.01705 0.01723 2.82001 R7 2.63198 0.00491 0.00000 0.02314 0.02308 2.65506 R8 4.05460 0.00003 0.00000 0.06231 0.06234 4.11695 R9 2.08156 -0.00025 0.00000 0.00045 0.00045 2.08200 R10 2.81841 -0.00024 0.00000 -0.00390 -0.00423 2.81418 R11 2.07750 0.00029 0.00000 0.00004 0.00004 2.07753 R12 2.06317 -0.00008 0.00000 -0.00077 -0.00077 2.06240 R13 2.66143 0.00215 0.00000 0.01427 0.01395 2.67537 R14 2.80599 0.00020 0.00000 0.00206 0.00206 2.80805 R15 2.06760 0.00019 0.00000 -0.00041 -0.00041 2.06719 R16 2.81945 -0.00002 0.00000 0.00569 0.00565 2.82510 R17 2.12022 0.00001 0.00000 0.00346 0.00346 2.12368 R18 2.12858 -0.00034 0.00000 -0.00048 -0.00048 2.12810 R19 2.89648 -0.00711 0.00000 -0.04014 -0.04040 2.85609 R20 2.12464 0.00015 0.00000 0.00084 0.00084 2.12548 R21 2.12605 -0.00006 0.00000 0.00280 0.00280 2.12884 R22 2.30636 -0.00009 0.00000 0.00129 0.00129 2.30765 R23 2.66598 0.00022 0.00000 -0.00521 -0.00515 2.66084 R24 2.30630 -0.00001 0.00000 0.00022 0.00022 2.30652 R25 2.66370 0.00032 0.00000 -0.00107 -0.00103 2.66267 A1 2.06004 0.00067 0.00000 0.00155 0.00073 2.06078 A2 2.10616 -0.00042 0.00000 0.00196 0.00214 2.10830 A3 2.10099 -0.00011 0.00000 0.00109 0.00143 2.10243 A4 1.57875 0.00026 0.00000 0.00747 0.00761 1.58636 A5 2.11601 -0.00114 0.00000 -0.01903 -0.01890 2.09711 A6 2.09395 0.00067 0.00000 0.00550 0.00478 2.09873 A7 1.71838 -0.00069 0.00000 -0.03457 -0.03432 1.68406 A8 1.74634 0.00024 0.00000 0.01935 0.01849 1.76483 A9 2.01221 0.00052 0.00000 0.01588 0.01648 2.02869 A10 1.67263 -0.00089 0.00000 -0.01023 -0.00998 1.66265 A11 2.10715 -0.00017 0.00000 -0.00523 -0.00478 2.10237 A12 2.04958 0.00081 0.00000 0.03383 0.03275 2.08233 A13 1.69394 -0.00026 0.00000 0.02065 0.02064 1.71458 A14 1.73059 0.00129 0.00000 -0.02004 -0.02013 1.71046 A15 2.04253 -0.00068 0.00000 -0.02458 -0.02387 2.01866 A16 2.06779 -0.00142 0.00000 -0.01103 -0.01230 2.05550 A17 2.09759 0.00043 0.00000 0.00489 0.00544 2.10304 A18 2.10617 0.00104 0.00000 0.00372 0.00433 2.11050 A19 1.62604 -0.00090 0.00000 -0.01748 -0.01707 1.60897 A20 1.83424 -0.00027 0.00000 0.01510 0.01391 1.84815 A21 1.66415 0.00143 0.00000 0.00793 0.00826 1.67241 A22 2.18719 0.00096 0.00000 0.03064 0.03070 2.21789 A23 2.12532 -0.00044 0.00000 -0.02859 -0.02854 2.09678 A24 1.87602 -0.00058 0.00000 -0.00510 -0.00514 1.87088 A25 1.89364 -0.00111 0.00000 -0.01610 -0.01736 1.87628 A26 1.52106 0.00102 0.00000 0.02440 0.02463 1.54569 A27 1.83309 0.00026 0.00000 -0.01603 -0.01529 1.81781 A28 2.20108 -0.00018 0.00000 0.01828 0.01874 2.21983 A29 1.85896 0.00004 0.00000 -0.00209 -0.00256 1.85640 A30 2.07448 0.00002 0.00000 -0.01345 -0.01339 2.06109 A31 1.93610 0.00006 0.00000 -0.00859 -0.00781 1.92830 A32 1.86885 0.00002 0.00000 0.01336 0.01459 1.88344 A33 1.96771 0.00015 0.00000 0.00463 0.00132 1.96903 A34 1.86305 0.00016 0.00000 -0.00498 -0.00547 1.85758 A35 1.92383 0.00001 0.00000 0.00008 0.00116 1.92499 A36 1.90013 -0.00041 0.00000 -0.00462 -0.00380 1.89633 A37 1.98404 -0.00024 0.00000 0.01149 0.00875 1.99279 A38 1.91482 0.00068 0.00000 0.01544 0.01645 1.93127 A39 1.88255 0.00057 0.00000 -0.00476 -0.00421 1.87835 A40 1.91195 -0.00007 0.00000 0.00144 0.00147 1.91342 A41 1.90700 -0.00060 0.00000 -0.01507 -0.01375 1.89325 A42 1.85912 -0.00035 0.00000 -0.01029 -0.01069 1.84844 A43 2.35735 -0.00028 0.00000 -0.00656 -0.00633 2.35101 A44 1.89916 0.00033 0.00000 0.00782 0.00737 1.90653 A45 2.02658 -0.00005 0.00000 -0.00125 -0.00103 2.02556 A46 2.35448 0.00002 0.00000 -0.00476 -0.00490 2.34958 A47 1.90352 0.00003 0.00000 0.00507 0.00421 1.90773 A48 2.02513 -0.00004 0.00000 0.00020 0.00007 2.02520 A49 1.88380 0.00019 0.00000 -0.00099 -0.00157 1.88223 D1 -1.17808 -0.00134 0.00000 -0.04541 -0.04550 -1.22357 D2 -2.92662 -0.00056 0.00000 -0.00717 -0.00798 -2.93460 D3 0.60041 -0.00082 0.00000 -0.01780 -0.01873 0.58168 D4 1.77305 -0.00048 0.00000 -0.01818 -0.01795 1.75510 D5 0.02451 0.00030 0.00000 0.02007 0.01957 0.04408 D6 -2.73165 0.00004 0.00000 0.00944 0.00882 -2.72283 D7 -0.05516 0.00030 0.00000 0.05248 0.05221 -0.00294 D8 2.92430 0.00073 0.00000 0.03609 0.03606 2.96036 D9 -3.00687 -0.00052 0.00000 0.02522 0.02468 -2.98219 D10 -0.02741 -0.00010 0.00000 0.00884 0.00853 -0.01889 D11 -0.97074 0.00008 0.00000 -0.06890 -0.06923 -1.03998 D12 1.26191 0.00069 0.00000 -0.03853 -0.03899 1.22292 D13 -3.10584 0.00048 0.00000 -0.03840 -0.03887 3.13847 D14 1.15335 -0.00109 0.00000 -0.09039 -0.09034 1.06301 D15 -2.89718 -0.00049 0.00000 -0.06002 -0.06010 -2.95728 D16 -0.98174 -0.00070 0.00000 -0.05989 -0.05998 -1.04173 D17 -3.07538 -0.00068 0.00000 -0.07831 -0.07816 3.12965 D18 -0.84273 -0.00007 0.00000 -0.04794 -0.04791 -0.89064 D19 1.07271 -0.00028 0.00000 -0.04781 -0.04780 1.02491 D20 -0.42883 -0.00009 0.00000 -0.08942 -0.08997 -0.51880 D21 -2.57622 -0.00034 0.00000 -0.11116 -0.11114 -2.68736 D22 1.68857 -0.00060 0.00000 -0.10449 -0.10478 1.58379 D23 1.25383 0.00053 0.00000 -0.06764 -0.06848 1.18535 D24 -0.89356 0.00028 0.00000 -0.08938 -0.08966 -0.98321 D25 -2.91196 0.00002 0.00000 -0.08272 -0.08330 -2.99525 D26 3.07625 0.00002 0.00000 -0.09214 -0.09291 2.98334 D27 0.92886 -0.00023 0.00000 -0.11388 -0.11408 0.81478 D28 -1.08953 -0.00049 0.00000 -0.10722 -0.10772 -1.19725 D29 1.17783 0.00116 0.00000 -0.01389 -0.01408 1.16375 D30 -1.80080 0.00080 0.00000 0.00248 0.00206 -1.79875 D31 2.95447 0.00026 0.00000 0.00297 0.00302 2.95749 D32 -0.02416 -0.00011 0.00000 0.01933 0.01915 -0.00502 D33 -0.62838 -0.00001 0.00000 0.00710 0.00769 -0.62069 D34 2.67617 -0.00037 0.00000 0.02347 0.02382 2.69999 D35 -0.78253 -0.00105 0.00000 -0.06577 -0.06555 -0.84808 D36 1.43878 -0.00107 0.00000 -0.03994 -0.03961 1.39917 D37 -2.76496 -0.00074 0.00000 -0.04859 -0.04824 -2.81320 D38 -2.91220 -0.00064 0.00000 -0.06234 -0.06254 -2.97474 D39 -0.69089 -0.00065 0.00000 -0.03651 -0.03660 -0.72749 D40 1.38856 -0.00032 0.00000 -0.04516 -0.04523 1.34333 D41 1.29525 -0.00016 0.00000 -0.03741 -0.03809 1.25716 D42 -2.76662 -0.00018 0.00000 -0.01158 -0.01215 -2.77877 D43 -0.68718 0.00015 0.00000 -0.02022 -0.02078 -0.70795 D44 2.91246 -0.00047 0.00000 -0.11445 -0.11513 2.79733 D45 -1.34412 -0.00024 0.00000 -0.11725 -0.11746 -1.46158 D46 0.74523 -0.00064 0.00000 -0.11143 -0.11167 0.63355 D47 1.14065 -0.00037 0.00000 -0.10047 -0.10033 1.04032 D48 -3.11593 -0.00015 0.00000 -0.10327 -0.10266 3.06460 D49 -1.02659 -0.00055 0.00000 -0.09745 -0.09687 -1.12345 D50 -0.65391 -0.00061 0.00000 -0.10623 -0.10666 -0.76056 D51 1.37270 -0.00038 0.00000 -0.10903 -0.10899 1.26371 D52 -2.82114 -0.00078 0.00000 -0.10321 -0.10320 -2.92434 D53 -0.27630 0.00157 0.00000 0.07283 0.07227 -0.20403 D54 -2.02724 0.00120 0.00000 0.04477 0.04472 -1.98253 D55 1.68899 0.00138 0.00000 0.04596 0.04582 1.73481 D56 1.55873 0.00062 0.00000 0.07649 0.07609 1.63482 D57 -0.19221 0.00025 0.00000 0.04844 0.04854 -0.14368 D58 -2.75916 0.00043 0.00000 0.04962 0.04964 -2.70952 D59 -2.03440 0.00029 0.00000 0.06020 0.05975 -1.97465 D60 2.49785 -0.00008 0.00000 0.03214 0.03220 2.53004 D61 -0.06910 0.00010 0.00000 0.03333 0.03330 -0.03580 D62 1.28468 0.00012 0.00000 -0.01120 -0.01040 1.27428 D63 -1.84112 -0.00016 0.00000 -0.01189 -0.01096 -1.85208 D64 -0.40964 0.00035 0.00000 0.00944 0.00940 -0.40024 D65 2.74774 0.00008 0.00000 0.00875 0.00884 2.75658 D66 -3.11911 0.00023 0.00000 0.00676 0.00637 -3.11274 D67 0.03827 -0.00005 0.00000 0.00607 0.00582 0.04409 D68 -1.04412 -0.00145 0.00000 -0.14339 -0.14403 -1.18814 D69 2.08517 -0.00124 0.00000 -0.08828 -0.08912 1.99604 D70 -3.05079 -0.00034 0.00000 -0.11705 -0.11672 3.11567 D71 0.07849 -0.00013 0.00000 -0.06194 -0.06182 0.01667 D72 0.61597 -0.00009 0.00000 -0.12801 -0.12788 0.48809 D73 -2.53793 0.00012 0.00000 -0.07290 -0.07298 -2.61090 D74 -0.21747 0.00031 0.00000 0.14265 0.14222 -0.07525 D75 1.93149 0.00097 0.00000 0.17201 0.17134 2.10283 D76 -2.32117 0.00017 0.00000 0.15187 0.15166 -2.16951 D77 -2.39144 0.00011 0.00000 0.15044 0.15059 -2.24085 D78 -0.24248 0.00078 0.00000 0.17980 0.17971 -0.06277 D79 1.78805 -0.00003 0.00000 0.15967 0.16004 1.94809 D80 1.85371 0.00016 0.00000 0.15912 0.15874 2.01245 D81 -2.28051 0.00082 0.00000 0.18848 0.18786 -2.09265 D82 -0.24998 0.00001 0.00000 0.16834 0.16819 -0.08180 D83 0.01150 -0.00005 0.00000 -0.04520 -0.04485 -0.03335 D84 -3.11768 -0.00027 0.00000 -0.04567 -0.04522 3.12029 D85 -0.05473 0.00009 0.00000 0.06579 0.06552 0.01080 D86 3.07716 0.00026 0.00000 0.10919 0.10896 -3.09706 Item Value Threshold Converged? Maximum Force 0.007114 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.321942 0.001800 NO RMS Displacement 0.070136 0.001200 NO Predicted change in Energy=-4.873226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794923 -0.717557 -0.157939 2 6 0 0.545985 -0.881297 0.143469 3 6 0 -0.460663 1.624658 0.232885 4 6 0 -1.324705 0.573305 -0.116539 5 1 0 -1.385865 -1.550122 -0.568130 6 1 0 -2.331279 0.776117 -0.509377 7 6 0 1.119432 0.104671 -1.716165 8 1 0 0.595419 -0.637947 -2.320341 9 6 0 0.776575 1.468610 -1.553499 10 1 0 0.010751 2.027476 -2.099231 11 1 0 -0.779222 2.672541 0.113245 12 1 0 1.047536 -1.841519 -0.064717 13 6 0 0.605479 1.386288 1.244931 14 1 0 1.411072 2.165041 1.158366 15 1 0 0.148210 1.513148 2.266208 16 6 0 1.203102 0.001230 1.151563 17 1 0 2.307161 0.078774 0.951276 18 1 0 1.105961 -0.498000 2.156755 19 6 0 2.585357 -0.008436 -1.500912 20 6 0 2.039514 2.179522 -1.186683 21 8 0 2.333419 3.341627 -0.956700 22 8 0 3.391770 -0.924434 -1.544144 23 8 0 3.102640 1.255269 -1.157277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384085 0.000000 3 C 2.398009 2.702063 0.000000 4 C 1.395962 2.383895 1.404995 0.000000 5 H 1.100288 2.164658 3.402478 2.171778 0.000000 6 H 2.171396 3.384062 2.184074 1.099383 2.511702 7 C 2.601708 2.181562 2.933574 2.958417 3.214474 8 H 2.572037 2.476291 3.571226 3.163977 2.797819 9 C 3.032577 2.907737 2.178595 2.698481 3.841854 10 H 3.457301 3.711756 2.413143 2.798056 4.134490 11 H 3.400963 3.793000 1.101749 2.181087 4.320089 12 H 2.160240 1.103142 3.791783 3.385497 2.501955 13 C 2.890559 2.521646 1.489199 2.498030 3.984363 14 H 3.861146 3.325442 2.156831 3.412255 4.960452 15 H 3.426665 3.224533 2.125455 2.954703 4.446401 16 C 2.494705 1.492283 2.499520 2.885336 3.473728 17 H 3.389311 2.162413 3.250645 3.817754 4.312811 18 H 3.003227 2.124573 3.265159 3.496241 3.839422 19 C 3.705770 2.761325 3.866690 4.188496 4.360904 20 C 4.181557 3.656302 2.928127 3.878545 5.101576 21 O 5.186668 4.715758 3.488551 4.663834 6.157375 22 O 4.415061 3.308835 4.949439 5.150381 4.916288 23 O 4.481264 3.576778 3.842672 4.598869 5.325786 6 7 8 9 10 6 H 0.000000 7 C 3.716797 0.000000 8 H 3.720850 1.091375 0.000000 9 C 3.350894 1.415747 2.249099 0.000000 10 H 3.094937 2.252352 2.737737 1.093910 0.000000 11 H 2.528430 3.680432 4.332587 2.578369 2.436229 12 H 4.297224 2.553450 2.596312 3.639622 4.492582 13 C 3.474831 3.267228 4.099852 2.804864 3.456623 14 H 4.326160 3.548676 4.541303 2.870856 3.548487 15 H 3.794067 4.334325 5.085630 3.871303 4.397782 16 C 3.981333 2.870812 3.582170 3.106846 4.011861 17 H 4.912730 2.920036 3.761279 3.247805 4.286785 18 H 4.532797 3.919554 4.508284 4.212130 5.068622 19 C 5.076610 1.485955 2.242231 2.335835 3.336393 20 C 4.640271 2.330645 3.362844 1.494980 2.229740 21 O 5.342410 3.539552 4.551611 2.507614 2.902957 22 O 6.059365 2.500434 2.916185 3.544855 4.522520 23 O 5.493345 2.359946 3.350096 2.369195 3.323155 11 12 13 14 15 11 H 0.000000 12 H 4.872931 0.000000 13 C 2.202852 3.511314 0.000000 14 H 2.479359 4.204833 1.123802 0.000000 15 H 2.615257 4.182797 1.126142 1.801972 0.000000 16 C 3.484769 2.213428 1.511375 2.173793 2.154327 17 H 4.117728 2.511259 2.165999 2.279994 2.906467 18 H 4.216892 2.596805 2.152312 2.860361 2.230243 19 C 4.594946 2.790653 3.661261 3.629698 4.737732 20 C 3.142952 4.290874 2.932307 2.427839 3.992936 21 O 3.358719 5.414253 3.414134 2.590092 4.301815 22 O 5.751725 2.919792 4.569660 4.557585 5.566083 23 O 4.323394 3.873918 3.467504 3.008536 4.529394 16 17 18 19 20 16 C 0.000000 17 H 1.124756 0.000000 18 H 1.126534 1.796867 0.000000 19 C 2.991045 2.469458 3.975779 0.000000 20 C 3.303322 3.009260 4.383974 2.276806 0.000000 21 O 4.108606 3.779850 5.093426 3.403316 1.220557 22 O 3.593600 2.899986 4.370746 1.221157 3.404544 23 O 3.242161 2.542228 4.247763 1.408055 1.409023 21 22 23 21 O 0.000000 22 O 4.434465 0.000000 23 O 2.232671 2.232570 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 2.197337 1.007424 -0.512663 2 6 0 1.191808 1.368793 0.367119 3 6 0 1.559958 -1.267098 -0.099453 4 6 0 2.394784 -0.351782 -0.762229 5 1 0 2.719057 1.766569 -1.114445 6 1 0 3.059877 -0.679077 -1.574123 7 6 0 -0.331707 0.754851 -1.068566 8 1 0 0.027709 1.463812 -1.816426 9 6 0 -0.261165 -0.657873 -1.128350 10 1 0 0.049034 -1.268888 -1.981038 11 1 0 1.556382 -2.330282 -0.388381 12 1 0 0.874146 2.422474 0.443076 13 6 0 1.118875 -0.975685 1.292754 14 1 0 0.206133 -1.578547 1.550419 15 1 0 1.933166 -1.315683 1.992416 16 6 0 0.860307 0.494378 1.530053 17 1 0 -0.208554 0.643747 1.846755 18 1 0 1.490379 0.831662 2.400873 19 6 0 -1.494962 1.100664 -0.211061 20 6 0 -1.362343 -1.171800 -0.257574 21 8 0 -1.774891 -2.282009 0.037388 22 8 0 -2.017352 2.144443 0.147907 23 8 0 -2.075843 -0.083311 0.282293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238912 0.8758914 0.6721195 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 470.2945560270 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) = -0.485712609201E-01 A.U. after 16 cycles Convg = 0.2548D-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 -0.010091328 0.000904816 -0.000855613 2 6 0.010975077 -0.002699353 0.002176243 3 6 -0.007070268 -0.006282460 -0.001480661 4 6 0.006901593 0.011525699 0.000629424 5 1 -0.000199355 0.000283459 -0.000207785 6 1 0.000496348 0.000384776 0.000520852 7 6 0.000201125 0.008660588 0.001529990 8 1 -0.001065885 0.000822267 -0.000127308 9 6 0.003671059 -0.004540984 -0.001590308 10 1 -0.001763988 -0.002832431 0.001344400 11 1 -0.000288965 -0.000498440 -0.000985100 12 1 0.000777914 0.000072047 0.001311376 13 6 -0.003396011 0.004068386 -0.001251367 14 1 -0.000318573 0.000461394 0.000035524 15 1 -0.000948592 0.001529575 -0.000166690 16 6 0.004473194 -0.007657103 0.000490390 17 1 -0.000027697 -0.001248291 -0.001428731 18 1 -0.000023348 -0.001835420 -0.000490580 19 6 0.000843100 -0.001760035 0.002751575 20 6 -0.002070564 -0.000364204 -0.002674219 21 8 -0.000324906 -0.000368113 0.001094156 22 8 -0.000454775 0.000368445 -0.000489630 23 8 -0.000295155 0.001005384 -0.000135940 ------------------------------------------------------------------- Cartesian Forces: Max 0.011525699 RMS 0.003377330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011305595 RMS 0.001754628 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 --- -0.08447 -0.00013 0.00330 0.00747 0.00842 Eigenvalues --- 0.00943 0.01149 0.01432 0.01797 0.01864 Eigenvalues --- 0.01944 0.02272 0.02460 0.02847 0.03037 Eigenvalues --- 0.03114 0.03149 0.03366 0.03607 0.03664 Eigenvalues --- 0.03878 0.03927 0.04165 0.04311 0.04983 Eigenvalues --- 0.05611 0.06035 0.06271 0.06899 0.07314 Eigenvalues --- 0.08245 0.10355 0.10760 0.10921 0.11322 Eigenvalues --- 0.12301 0.13495 0.14957 0.16399 0.19062 Eigenvalues --- 0.19909 0.24882 0.26187 0.28858 0.29968 Eigenvalues --- 0.30796 0.33091 0.37627 0.38251 0.39720 Eigenvalues --- 0.39742 0.40339 0.40450 0.40652 0.40707 Eigenvalues --- 0.42604 0.42906 0.43892 0.45587 0.50639 Eigenvalues --- 0.81604 0.96588 0.97388 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.64009 -0.58213 0.13917 -0.11670 0.11181 D58 D60 R7 D65 D46 1 0.11098 -0.10266 0.09885 -0.09879 0.09846 RFO step: Lambda0=1.408110735D-05 Lambda=-4.44021383D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12891583 RMS(Int)= 0.00588909 Iteration 2 RMS(Cart)= 0.00770425 RMS(Int)= 0.00186840 Iteration 3 RMS(Cart)= 0.00001984 RMS(Int)= 0.00186831 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00186831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 0.00952 0.00000 0.03489 0.03640 2.65194 R2 2.63799 0.00173 0.00000 -0.00194 0.00004 2.63802 R3 2.07924 -0.00003 0.00000 -0.00194 -0.00194 2.07730 R4 4.12255 0.00025 0.00000 -0.04514 -0.04485 4.07771 R5 2.08464 0.00004 0.00000 -0.00130 -0.00130 2.08333 R6 2.82001 -0.00369 0.00000 0.00728 0.00692 2.82692 R7 2.65506 -0.01131 0.00000 -0.05560 -0.05522 2.59983 R8 4.11695 -0.00084 0.00000 0.00734 0.00652 4.12347 R9 2.08200 -0.00028 0.00000 0.00191 0.00191 2.08392 R10 2.81418 0.00034 0.00000 -0.00149 -0.00199 2.81219 R11 2.07753 -0.00057 0.00000 0.00246 0.00246 2.08000 R12 2.06240 0.00002 0.00000 0.00199 0.00199 2.06439 R13 2.67537 -0.00625 0.00000 -0.04837 -0.04946 2.62591 R14 2.80805 0.00035 0.00000 0.01030 0.01033 2.81837 R15 2.06719 -0.00088 0.00000 -0.00491 -0.00491 2.06228 R16 2.82510 -0.00229 0.00000 -0.02305 -0.02324 2.80186 R17 2.12368 0.00009 0.00000 0.00113 0.00113 2.12481 R18 2.12810 0.00041 0.00000 -0.00001 -0.00001 2.12809 R19 2.85609 0.00917 0.00000 0.04886 0.04771 2.90380 R20 2.12548 0.00014 0.00000 -0.00104 -0.00104 2.12444 R21 2.12884 0.00038 0.00000 -0.00141 -0.00141 2.12743 R22 2.30765 -0.00056 0.00000 -0.00317 -0.00317 2.30448 R23 2.66084 0.00006 0.00000 0.00465 0.00491 2.66575 R24 2.30652 -0.00022 0.00000 -0.00002 -0.00002 2.30650 R25 2.66267 -0.00035 0.00000 0.00504 0.00519 2.66786 A1 2.06078 -0.00140 0.00000 0.00136 0.00025 2.06103 A2 2.10830 0.00107 0.00000 0.00008 0.00056 2.10886 A3 2.10243 0.00019 0.00000 -0.00448 -0.00430 2.09813 A4 1.58636 -0.00170 0.00000 0.02079 0.01747 1.60383 A5 2.09711 0.00173 0.00000 0.01035 0.01055 2.10766 A6 2.09873 -0.00051 0.00000 -0.01504 -0.01483 2.08390 A7 1.68406 0.00145 0.00000 0.02096 0.02326 1.70731 A8 1.76483 0.00014 0.00000 -0.02389 -0.02371 1.74112 A9 2.02869 -0.00111 0.00000 -0.00167 -0.00203 2.02666 A10 1.66265 0.00046 0.00000 -0.05096 -0.05253 1.61012 A11 2.10237 -0.00172 0.00000 -0.01421 -0.01422 2.08815 A12 2.08233 0.00112 0.00000 0.02477 0.02436 2.10668 A13 1.71458 0.00015 0.00000 -0.00606 -0.00344 1.71114 A14 1.71046 -0.00104 0.00000 0.00968 0.00775 1.71820 A15 2.01866 0.00076 0.00000 0.01000 0.00933 2.02799 A16 2.05550 0.00249 0.00000 0.02040 0.01821 2.07370 A17 2.10304 -0.00073 0.00000 -0.01215 -0.01138 2.09166 A18 2.11050 -0.00176 0.00000 -0.00487 -0.00387 2.10664 A19 1.60897 0.00004 0.00000 -0.07133 -0.06889 1.54007 A20 1.84815 0.00148 0.00000 0.06651 0.05893 1.90708 A21 1.67241 -0.00182 0.00000 0.02093 0.02470 1.69710 A22 2.21789 -0.00199 0.00000 -0.01427 -0.01298 2.20491 A23 2.09678 0.00069 0.00000 0.00526 0.00467 2.10145 A24 1.87088 0.00142 0.00000 0.00610 0.00568 1.87656 A25 1.87628 0.00091 0.00000 -0.01065 -0.01842 1.85786 A26 1.54569 -0.00106 0.00000 0.00222 0.00747 1.55316 A27 1.81781 -0.00052 0.00000 -0.08502 -0.08229 1.73551 A28 2.21983 -0.00071 0.00000 -0.02711 -0.02977 2.19005 A29 1.85640 0.00046 0.00000 0.01546 0.01568 1.87209 A30 2.06109 0.00064 0.00000 0.06183 0.06061 2.12170 A31 1.92830 -0.00030 0.00000 -0.00244 -0.00160 1.92669 A32 1.88344 -0.00146 0.00000 -0.01790 -0.01755 1.86590 A33 1.96903 0.00088 0.00000 0.01913 0.01669 1.98572 A34 1.85758 -0.00009 0.00000 -0.00660 -0.00697 1.85061 A35 1.92499 -0.00038 0.00000 -0.01492 -0.01524 1.90975 A36 1.89633 0.00129 0.00000 0.02171 0.02365 1.91999 A37 1.99279 -0.00259 0.00000 -0.01934 -0.02188 1.97091 A38 1.93127 -0.00061 0.00000 -0.01247 -0.01173 1.91954 A39 1.87835 -0.00018 0.00000 -0.01323 -0.01226 1.86609 A40 1.91342 0.00186 0.00000 0.00537 0.00494 1.91836 A41 1.89325 0.00192 0.00000 0.02765 0.02898 1.92223 A42 1.84844 -0.00021 0.00000 0.01529 0.01460 1.86303 A43 2.35101 0.00044 0.00000 0.00160 0.00164 2.35265 A44 1.90653 -0.00139 0.00000 -0.01280 -0.01318 1.89335 A45 2.02556 0.00095 0.00000 0.01151 0.01158 2.03713 A46 2.34958 -0.00028 0.00000 0.00657 0.00667 2.35625 A47 1.90773 0.00049 0.00000 -0.00421 -0.00510 1.90263 A48 2.02520 -0.00019 0.00000 -0.00099 -0.00090 2.02430 A49 1.88223 -0.00097 0.00000 -0.00298 -0.00303 1.87920 D1 -1.22357 0.00171 0.00000 0.03783 0.04082 -1.18276 D2 -2.93460 0.00086 0.00000 0.00024 0.00196 -2.93263 D3 0.58168 0.00076 0.00000 0.02013 0.02129 0.60296 D4 1.75510 0.00077 0.00000 0.01636 0.01784 1.77295 D5 0.04408 -0.00008 0.00000 -0.02123 -0.02101 0.02307 D6 -2.72283 -0.00017 0.00000 -0.00134 -0.00168 -2.72452 D7 -0.00294 -0.00029 0.00000 -0.00920 -0.00924 -0.01218 D8 2.96036 -0.00042 0.00000 0.01141 0.01006 2.97042 D9 -2.98219 0.00055 0.00000 0.01175 0.01312 -2.96907 D10 -0.01889 0.00042 0.00000 0.03236 0.03242 0.01353 D11 -1.03998 -0.00082 0.00000 -0.16295 -0.16323 -1.20321 D12 1.22292 -0.00253 0.00000 -0.18797 -0.19019 1.03273 D13 3.13847 -0.00133 0.00000 -0.16040 -0.16041 2.97806 D14 1.06301 0.00081 0.00000 -0.14778 -0.14733 0.91569 D15 -2.95728 -0.00091 0.00000 -0.17280 -0.17428 -3.13156 D16 -1.04173 0.00030 0.00000 -0.14523 -0.14451 -1.18623 D17 3.12965 0.00009 0.00000 -0.14918 -0.14875 2.98090 D18 -0.89064 -0.00162 0.00000 -0.17420 -0.17570 -1.06634 D19 1.02491 -0.00042 0.00000 -0.14663 -0.14593 0.87898 D20 -0.51880 0.00081 0.00000 -0.07315 -0.07302 -0.59182 D21 -2.68736 0.00079 0.00000 -0.05561 -0.05438 -2.74173 D22 1.58379 0.00147 0.00000 -0.05975 -0.05876 1.52503 D23 1.18535 -0.00127 0.00000 -0.06725 -0.07059 1.11476 D24 -0.98321 -0.00129 0.00000 -0.04972 -0.05194 -1.03515 D25 -2.99525 -0.00061 0.00000 -0.05386 -0.05632 -3.05157 D26 2.98334 0.00014 0.00000 -0.05666 -0.05736 2.92599 D27 0.81478 0.00012 0.00000 -0.03912 -0.03871 0.77607 D28 -1.19725 0.00080 0.00000 -0.04326 -0.04309 -1.24035 D29 1.16375 -0.00049 0.00000 0.04448 0.04012 1.20387 D30 -1.79875 -0.00047 0.00000 0.02454 0.02142 -1.77732 D31 2.95749 -0.00042 0.00000 0.00229 0.00169 2.95917 D32 -0.00502 -0.00040 0.00000 -0.01765 -0.01701 -0.02203 D33 -0.62069 0.00020 0.00000 0.05813 0.05820 -0.56249 D34 2.69999 0.00022 0.00000 0.03819 0.03951 2.73950 D35 -0.84808 -0.00128 0.00000 -0.18792 -0.18467 -1.03275 D36 1.39917 -0.00225 0.00000 -0.21848 -0.21752 1.18165 D37 -2.81320 -0.00193 0.00000 -0.16303 -0.16154 -2.97474 D38 -2.97474 0.00035 0.00000 -0.16049 -0.15869 -3.13344 D39 -0.72749 -0.00061 0.00000 -0.19104 -0.19155 -0.91904 D40 1.34333 -0.00030 0.00000 -0.13559 -0.13557 1.20776 D41 1.25716 -0.00023 0.00000 -0.17173 -0.16940 1.08776 D42 -2.77877 -0.00119 0.00000 -0.20228 -0.20225 -2.98102 D43 -0.70795 -0.00088 0.00000 -0.14683 -0.14628 -0.85423 D44 2.79733 0.00059 0.00000 -0.12290 -0.12439 2.67294 D45 -1.46158 -0.00051 0.00000 -0.14238 -0.14338 -1.60496 D46 0.63355 0.00066 0.00000 -0.11553 -0.11541 0.51814 D47 1.04032 0.00039 0.00000 -0.07505 -0.07299 0.96733 D48 3.06460 -0.00071 0.00000 -0.09453 -0.09198 2.97262 D49 -1.12345 0.00047 0.00000 -0.06768 -0.06401 -1.18747 D50 -0.76056 0.00057 0.00000 -0.07581 -0.07564 -0.83621 D51 1.26371 -0.00053 0.00000 -0.09529 -0.09463 1.16908 D52 -2.92434 0.00064 0.00000 -0.06845 -0.06667 -2.99101 D53 -0.20403 -0.00077 0.00000 0.19410 0.19677 -0.00727 D54 -1.98253 0.00022 0.00000 0.21315 0.21550 -1.76703 D55 1.73481 -0.00076 0.00000 0.09986 0.10291 1.83772 D56 1.63482 -0.00044 0.00000 0.14792 0.14714 1.78195 D57 -0.14368 0.00055 0.00000 0.16697 0.16586 0.02218 D58 -2.70952 -0.00043 0.00000 0.05368 0.05328 -2.65625 D59 -1.97465 0.00019 0.00000 0.14398 0.14361 -1.83103 D60 2.53004 0.00119 0.00000 0.16304 0.16234 2.69238 D61 -0.03580 0.00020 0.00000 0.04975 0.04976 0.01395 D62 1.27428 -0.00062 0.00000 -0.08466 -0.08048 1.19381 D63 -1.85208 -0.00130 0.00000 -0.11160 -0.10656 -1.95863 D64 -0.40024 0.00030 0.00000 -0.01467 -0.01537 -0.41561 D65 2.75658 -0.00038 0.00000 -0.04160 -0.04145 2.71514 D66 -3.11274 0.00060 0.00000 -0.00478 -0.00641 -3.11915 D67 0.04409 -0.00008 0.00000 -0.03171 -0.03249 0.01160 D68 -1.18814 0.00135 0.00000 -0.05241 -0.05609 -1.24423 D69 1.99604 0.00068 0.00000 -0.09534 -0.10048 1.89556 D70 3.11567 0.00037 0.00000 -0.01024 -0.00745 3.10822 D71 0.01667 -0.00029 0.00000 -0.05317 -0.05184 -0.03517 D72 0.48809 0.00001 0.00000 -0.07854 -0.08030 0.40779 D73 -2.61090 -0.00066 0.00000 -0.12147 -0.12469 -2.73560 D74 -0.07525 0.00046 0.00000 0.12291 0.12260 0.04735 D75 2.10283 -0.00081 0.00000 0.09621 0.09509 2.19791 D76 -2.16951 0.00099 0.00000 0.13254 0.13212 -2.03739 D77 -2.24085 0.00050 0.00000 0.12344 0.12421 -2.11664 D78 -0.06277 -0.00077 0.00000 0.09674 0.09669 0.03392 D79 1.94809 0.00103 0.00000 0.13307 0.13372 2.08181 D80 2.01245 0.00006 0.00000 0.12715 0.12768 2.14013 D81 -2.09265 -0.00121 0.00000 0.10046 0.10016 -1.99249 D82 -0.08180 0.00060 0.00000 0.13679 0.13719 0.05540 D83 -0.03335 -0.00005 0.00000 -0.00180 -0.00005 -0.03341 D84 3.12029 -0.00059 0.00000 -0.02306 -0.02072 3.09957 D85 0.01080 0.00026 0.00000 0.03388 0.03143 0.04222 D86 -3.09706 -0.00026 0.00000 -0.00036 -0.00373 -3.10078 Item Value Threshold Converged? Maximum Force 0.011306 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.516168 0.001800 NO RMS Displacement 0.129469 0.001200 NO Predicted change in Energy=-4.401779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844637 -0.671473 -0.184685 2 6 0 0.501952 -0.935545 0.109155 3 6 0 -0.391510 1.629422 0.255081 4 6 0 -1.286007 0.650935 -0.112595 5 1 0 -1.486653 -1.445512 -0.628590 6 1 0 -2.285325 0.916186 -0.490108 7 6 0 1.166584 0.107235 -1.659207 8 1 0 0.729451 -0.696310 -2.256392 9 6 0 0.729021 1.425046 -1.606092 10 1 0 -0.129486 1.829626 -2.144828 11 1 0 -0.671166 2.691043 0.150984 12 1 0 0.946878 -1.917895 -0.119821 13 6 0 0.711678 1.331126 1.208272 14 1 0 1.581081 2.021445 1.029741 15 1 0 0.328476 1.573740 2.239035 16 6 0 1.197297 -0.125855 1.157366 17 1 0 2.308592 -0.153447 0.989736 18 1 0 1.005422 -0.633008 2.143964 19 6 0 2.623898 0.104937 -1.342092 20 6 0 1.904591 2.266010 -1.275711 21 8 0 2.097715 3.463129 -1.136644 22 8 0 3.486426 -0.754204 -1.270999 23 8 0 3.028446 1.432336 -1.088526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403345 0.000000 3 C 2.385966 2.720041 0.000000 4 C 1.395983 2.400602 1.375772 0.000000 5 H 1.099261 2.181487 3.381632 2.168318 0.000000 6 H 2.165531 3.399550 2.156513 1.100686 2.496933 7 C 2.612587 2.157830 2.899864 2.950055 3.242354 8 H 2.601987 2.388473 3.601816 3.236202 2.849940 9 C 2.981976 2.926776 2.182045 2.624903 3.755639 10 H 3.257160 3.622889 2.422458 2.618554 3.855828 11 H 3.383678 3.811836 1.102762 2.146985 4.287639 12 H 2.183416 1.102453 3.809894 3.403634 2.530626 13 C 2.893587 2.527813 1.488145 2.489597 3.989541 14 H 3.822400 3.279602 2.155202 3.376896 4.917403 15 H 3.505937 3.295906 2.111292 2.998048 4.542450 16 C 2.503656 1.495944 2.533658 2.895342 3.483493 17 H 3.404478 2.156629 3.317965 3.844907 4.323459 18 H 2.974358 2.117890 3.261577 3.462834 3.815450 19 C 3.738066 2.773333 3.737339 4.134869 4.450799 20 C 4.168620 3.759681 2.832075 3.760482 5.068994 21 O 5.163196 4.842190 3.390519 4.517376 6.099227 22 O 4.465986 3.293144 4.800936 5.108076 5.061829 23 O 4.499301 3.663942 3.679704 4.491941 5.373981 6 7 8 9 10 6 H 0.000000 7 C 3.733212 0.000000 8 H 3.848218 1.092428 0.000000 9 C 3.254326 1.389571 2.218792 0.000000 10 H 2.867074 2.209583 2.670313 1.091310 0.000000 11 H 2.483270 3.651052 4.385356 2.578873 2.511217 12 H 4.314658 2.553259 2.470725 3.664931 4.393533 13 C 3.469682 3.150759 4.014312 2.815984 3.492755 14 H 4.298911 3.326627 4.348578 2.833604 3.611194 15 H 3.835695 4.248453 5.052007 3.868791 4.415141 16 C 3.991075 2.826368 3.492569 3.203322 4.060634 17 H 4.943494 2.896383 3.650443 3.424180 4.438727 18 H 4.490808 3.877891 4.409456 4.286595 5.074083 19 C 5.048215 1.491419 2.250971 2.324423 3.346650 20 C 4.471532 2.313446 3.334370 1.482679 2.254610 21 O 5.110379 3.521662 4.519614 2.499498 2.940271 22 O 6.059135 2.504885 2.928355 3.530539 4.529302 23 O 5.372214 2.355440 3.343713 2.356965 3.353528 11 12 13 14 15 11 H 0.000000 12 H 4.892210 0.000000 13 C 2.208957 3.517852 0.000000 14 H 2.508623 4.152362 1.124400 0.000000 15 H 2.570527 4.258890 1.126134 1.797735 0.000000 16 C 3.526879 2.214797 1.536623 2.185057 2.193965 17 H 4.203997 2.489710 2.191312 2.293693 2.909430 18 H 4.222823 2.603668 2.195364 2.935813 2.310202 19 C 4.446872 2.897963 3.415330 3.222741 4.500091 20 C 2.975002 4.445037 2.909849 2.340850 3.913671 21 O 3.149731 5.595871 3.459070 2.653033 4.253846 22 O 5.583667 3.021373 4.265515 4.077742 5.264249 23 O 4.099739 4.061448 3.263884 2.632294 4.287482 16 17 18 19 20 16 C 0.000000 17 H 1.124205 0.000000 18 H 1.125787 1.805678 0.000000 19 C 2.887169 2.367193 3.913644 0.000000 20 C 3.484415 3.339048 4.572416 2.278606 0.000000 21 O 4.353623 4.200665 5.360394 3.405368 1.220545 22 O 3.395864 2.618994 4.222801 1.219480 3.409387 23 O 3.290151 2.711471 4.336734 1.410653 1.411772 21 22 23 21 O 0.000000 22 O 4.442124 0.000000 23 O 2.234434 2.241428 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 2.314088 0.634212 -0.659635 2 6 0 1.379840 1.339081 0.114780 3 6 0 1.342711 -1.380102 0.172112 4 6 0 2.277302 -0.760863 -0.625279 5 1 0 2.934926 1.153056 -1.403768 6 1 0 2.882075 -1.342443 -1.337687 7 6 0 -0.257753 0.665088 -1.118205 8 1 0 0.136123 1.289115 -1.923718 9 6 0 -0.304025 -0.723595 -1.100122 10 1 0 0.068605 -1.380108 -1.888217 11 1 0 1.183327 -2.467544 0.081831 12 1 0 1.235821 2.423239 -0.024006 13 6 0 0.897067 -0.754436 1.446678 14 1 0 -0.144302 -1.090691 1.705059 15 1 0 1.564440 -1.156488 2.259787 16 6 0 0.949866 0.781231 1.434543 17 1 0 -0.052930 1.201128 1.720764 18 1 0 1.686751 1.149744 2.201743 19 6 0 -1.363720 1.162485 -0.250007 20 6 0 -1.446621 -1.114590 -0.239928 21 8 0 -1.952659 -2.173870 0.094111 22 8 0 -1.780108 2.264800 0.064085 23 8 0 -2.045654 0.050311 0.286629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189503 0.8963184 0.6839722 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 471.8058668629 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) = -0.487734079319E-01 A.U. after 16 cycles Convg = 0.5413D-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 0.013939577 -0.007968395 0.001936130 2 6 -0.012998355 0.004246066 0.004724439 3 6 0.007212303 0.011690054 0.006945047 4 6 -0.012970353 -0.008288060 -0.001981764 5 1 0.000473035 -0.000399601 0.000302820 6 1 -0.000291373 -0.000152773 -0.000269850 7 6 0.008609874 -0.018143428 -0.004800816 8 1 0.000314249 -0.000512712 -0.001496199 9 6 -0.005976198 0.011776586 -0.004671080 10 1 -0.000387389 0.002419537 -0.000440803 11 1 0.001698005 0.001070989 0.000437299 12 1 -0.000673616 0.000568350 0.000642416 13 6 0.003607705 -0.007667620 0.002125109 14 1 -0.000335047 -0.000179062 0.001033801 15 1 0.000787215 -0.002239891 0.000194596 16 6 -0.006730126 0.005376939 -0.004267688 17 1 -0.000767069 0.000462042 0.001552593 18 1 -0.000060098 0.002206728 -0.000115052 19 6 -0.001080421 0.002659702 -0.002303200 20 6 0.003288417 0.004442910 0.001627555 21 8 0.000178779 -0.000009999 -0.000236981 22 8 0.001362893 -0.000115959 0.000393532 23 8 0.000797994 -0.001242405 -0.001331904 ------------------------------------------------------------------- Cartesian Forces: Max 0.018143428 RMS 0.005139526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016440438 RMS 0.002695520 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 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08564 -0.00069 0.00330 0.00702 0.00883 Eigenvalues --- 0.00943 0.01163 0.01384 0.01748 0.01820 Eigenvalues --- 0.01992 0.02259 0.02486 0.02904 0.03027 Eigenvalues --- 0.03102 0.03125 0.03386 0.03602 0.03669 Eigenvalues --- 0.03882 0.03931 0.04124 0.04234 0.05000 Eigenvalues --- 0.05592 0.06021 0.06278 0.06893 0.07334 Eigenvalues --- 0.08422 0.10331 0.10673 0.10987 0.11289 Eigenvalues --- 0.12319 0.13532 0.15016 0.16405 0.19125 Eigenvalues --- 0.20586 0.24879 0.26397 0.28931 0.30501 Eigenvalues --- 0.31155 0.33065 0.37859 0.38304 0.39720 Eigenvalues --- 0.39743 0.40340 0.40472 0.40659 0.40720 Eigenvalues --- 0.42623 0.43139 0.43915 0.45628 0.50777 Eigenvalues --- 0.81748 0.96585 0.97387 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.63719 0.57609 -0.13376 0.11985 -0.11390 D60 D58 D46 D33 D3 1 0.11213 -0.11031 -0.10943 0.10067 -0.09862 RFO step: Lambda0=3.120131385D-04 Lambda=-5.27633949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12889769 RMS(Int)= 0.00670314 Iteration 2 RMS(Cart)= 0.00814765 RMS(Int)= 0.00224096 Iteration 3 RMS(Cart)= 0.00003100 RMS(Int)= 0.00224085 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00224085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65194 -0.01148 0.00000 -0.04280 -0.04303 2.60891 R2 2.63802 0.00428 0.00000 0.00282 0.00150 2.63953 R3 2.07730 -0.00012 0.00000 0.00124 0.00124 2.07854 R4 4.07771 0.00758 0.00000 0.03610 0.03607 4.11378 R5 2.08333 -0.00091 0.00000 0.00026 0.00026 2.08359 R6 2.82692 -0.00192 0.00000 -0.03363 -0.03250 2.79442 R7 2.59983 0.01495 0.00000 0.07689 0.07585 2.67568 R8 4.12347 0.00604 0.00000 -0.04807 -0.04887 4.07460 R9 2.08392 0.00056 0.00000 -0.00167 -0.00167 2.08225 R10 2.81219 0.00072 0.00000 0.01272 0.01377 2.82596 R11 2.08000 0.00032 0.00000 -0.00421 -0.00421 2.07579 R12 2.06439 0.00107 0.00000 0.00177 0.00177 2.06616 R13 2.62591 0.01644 0.00000 0.09137 0.08948 2.71539 R14 2.81837 0.00046 0.00000 -0.00969 -0.01015 2.80822 R15 2.06228 0.00142 0.00000 -0.00042 -0.00042 2.06186 R16 2.80186 0.00443 0.00000 0.00956 0.00974 2.81160 R17 2.12481 -0.00053 0.00000 0.00105 0.00105 2.12586 R18 2.12809 -0.00057 0.00000 -0.00154 -0.00154 2.12655 R19 2.90380 -0.00912 0.00000 -0.06041 -0.05764 2.84616 R20 2.12444 -0.00100 0.00000 -0.00035 -0.00035 2.12409 R21 2.12743 -0.00108 0.00000 0.00207 0.00207 2.12950 R22 2.30448 0.00107 0.00000 0.00295 0.00295 2.30743 R23 2.66575 0.00066 0.00000 -0.00258 -0.00237 2.66338 R24 2.30650 -0.00001 0.00000 -0.00103 -0.00103 2.30546 R25 2.66786 0.00101 0.00000 -0.00530 -0.00470 2.66317 A1 2.06103 0.00182 0.00000 0.00078 0.00049 2.06152 A2 2.10886 -0.00156 0.00000 -0.00237 -0.00258 2.10629 A3 2.09813 0.00001 0.00000 0.00756 0.00733 2.10545 A4 1.60383 0.00211 0.00000 0.05176 0.05277 1.65659 A5 2.10766 -0.00137 0.00000 0.01875 0.01733 2.12499 A6 2.08390 0.00032 0.00000 0.00562 0.00573 2.08963 A7 1.70731 -0.00155 0.00000 -0.01409 -0.01179 1.69553 A8 1.74112 0.00087 0.00000 -0.00825 -0.01425 1.72687 A9 2.02666 0.00048 0.00000 -0.03521 -0.03390 1.99276 A10 1.61012 -0.00074 0.00000 -0.02346 -0.02486 1.58526 A11 2.08815 0.00240 0.00000 0.01885 0.01840 2.10655 A12 2.10668 -0.00323 0.00000 -0.00904 -0.00939 2.09730 A13 1.71114 -0.00133 0.00000 0.01805 0.02157 1.73270 A14 1.71820 0.00273 0.00000 0.02228 0.01955 1.73775 A15 2.02799 0.00059 0.00000 -0.01545 -0.01447 2.01352 A16 2.07370 -0.00362 0.00000 -0.02119 -0.02239 2.05131 A17 2.09166 0.00168 0.00000 0.01991 0.02014 2.11180 A18 2.10664 0.00201 0.00000 -0.00108 -0.00043 2.10621 A19 1.54007 0.00013 0.00000 0.01200 0.01365 1.55372 A20 1.90708 -0.00331 0.00000 -0.05361 -0.06047 1.84661 A21 1.69710 0.00466 0.00000 0.13281 0.13524 1.83235 A22 2.20491 0.00232 0.00000 -0.02129 -0.02004 2.18487 A23 2.10145 0.00022 0.00000 0.01630 0.01069 2.11214 A24 1.87656 -0.00301 0.00000 -0.03138 -0.03027 1.84630 A25 1.85786 -0.00154 0.00000 0.02422 0.01418 1.87204 A26 1.55316 0.00023 0.00000 0.02548 0.02786 1.58102 A27 1.73551 0.00171 0.00000 -0.06227 -0.05675 1.67876 A28 2.19005 0.00202 0.00000 0.00672 0.00855 2.19860 A29 1.87209 -0.00131 0.00000 -0.00094 -0.00177 1.87032 A30 2.12170 -0.00088 0.00000 -0.00288 -0.00323 2.11847 A31 1.92669 0.00028 0.00000 -0.01060 -0.00960 1.91710 A32 1.86590 0.00161 0.00000 0.02455 0.02505 1.89095 A33 1.98572 -0.00070 0.00000 -0.00337 -0.00572 1.98000 A34 1.85061 -0.00007 0.00000 -0.01067 -0.01096 1.83965 A35 1.90975 0.00056 0.00000 0.00629 0.00553 1.91528 A36 1.91999 -0.00166 0.00000 -0.00661 -0.00452 1.91547 A37 1.97091 0.00506 0.00000 0.01577 0.01221 1.98311 A38 1.91954 -0.00040 0.00000 0.00607 0.00693 1.92647 A39 1.86609 -0.00084 0.00000 0.00118 0.00248 1.86857 A40 1.91836 -0.00214 0.00000 0.00247 0.00211 1.92047 A41 1.92223 -0.00251 0.00000 -0.02347 -0.02117 1.90106 A42 1.86303 0.00064 0.00000 -0.00329 -0.00388 1.85916 A43 2.35265 0.00005 0.00000 -0.00192 -0.00134 2.35132 A44 1.89335 0.00205 0.00000 0.02629 0.02509 1.91844 A45 2.03713 -0.00209 0.00000 -0.02433 -0.02372 2.01342 A46 2.35625 0.00056 0.00000 -0.00319 -0.00299 2.35326 A47 1.90263 -0.00083 0.00000 -0.00026 -0.00069 1.90194 A48 2.02430 0.00027 0.00000 0.00343 0.00357 2.02787 A49 1.87920 0.00314 0.00000 0.00745 0.00701 1.88621 D1 -1.18276 -0.00291 0.00000 -0.03267 -0.02809 -1.21085 D2 -2.93263 -0.00218 0.00000 -0.05042 -0.05044 -2.98308 D3 0.60296 -0.00062 0.00000 -0.01113 -0.01220 0.59076 D4 1.77295 -0.00127 0.00000 0.00432 0.00780 1.78074 D5 0.02307 -0.00054 0.00000 -0.01343 -0.01456 0.00851 D6 -2.72452 0.00101 0.00000 0.02586 0.02368 -2.70083 D7 -0.01218 0.00046 0.00000 0.06918 0.06900 0.05681 D8 2.97042 0.00111 0.00000 0.05242 0.05098 3.02141 D9 -2.96907 -0.00099 0.00000 0.03353 0.03422 -2.93485 D10 0.01353 -0.00034 0.00000 0.01676 0.01621 0.02974 D11 -1.20321 0.00111 0.00000 -0.13160 -0.12993 -1.33314 D12 1.03273 0.00291 0.00000 -0.16226 -0.15895 0.87378 D13 2.97806 0.00069 0.00000 -0.15477 -0.15616 2.82190 D14 0.91569 -0.00009 0.00000 -0.10488 -0.10388 0.81180 D15 -3.13156 0.00171 0.00000 -0.13554 -0.13290 3.01873 D16 -1.18623 -0.00051 0.00000 -0.12805 -0.13011 -1.31634 D17 2.98090 0.00021 0.00000 -0.14751 -0.14541 2.83549 D18 -1.06634 0.00200 0.00000 -0.17817 -0.17443 -1.24077 D19 0.87898 -0.00021 0.00000 -0.17068 -0.17164 0.70734 D20 -0.59182 -0.00165 0.00000 -0.09640 -0.09750 -0.68932 D21 -2.74173 -0.00217 0.00000 -0.11533 -0.11443 -2.85616 D22 1.52503 -0.00225 0.00000 -0.11520 -0.11478 1.41025 D23 1.11476 0.00142 0.00000 -0.03907 -0.04239 1.07237 D24 -1.03515 0.00090 0.00000 -0.05800 -0.05931 -1.09447 D25 -3.05157 0.00082 0.00000 -0.05787 -0.05966 -3.11124 D26 2.92599 0.00025 0.00000 -0.07029 -0.07259 2.85340 D27 0.77607 -0.00027 0.00000 -0.08923 -0.08951 0.68656 D28 -1.24035 -0.00035 0.00000 -0.08909 -0.08986 -1.33021 D29 1.20387 0.00232 0.00000 -0.00941 -0.01336 1.19052 D30 -1.77732 0.00170 0.00000 0.00556 0.00265 -1.77467 D31 2.95917 0.00070 0.00000 0.00053 -0.00051 2.95867 D32 -0.02203 0.00008 0.00000 0.01549 0.01550 -0.00652 D33 -0.56249 0.00009 0.00000 -0.01975 -0.01980 -0.58229 D34 2.73950 -0.00053 0.00000 -0.00478 -0.00380 2.73570 D35 -1.03275 0.00041 0.00000 -0.17527 -0.17739 -1.21014 D36 1.18165 0.00234 0.00000 -0.15424 -0.15444 1.02721 D37 -2.97474 0.00163 0.00000 -0.15760 -0.15786 -3.13260 D38 -3.13344 -0.00172 0.00000 -0.19240 -0.19396 2.95578 D39 -0.91904 0.00020 0.00000 -0.17136 -0.17102 -1.09006 D40 1.20776 -0.00050 0.00000 -0.17473 -0.17443 1.03332 D41 1.08776 -0.00266 0.00000 -0.18609 -0.18949 0.89827 D42 -2.98102 -0.00074 0.00000 -0.16506 -0.16655 3.13562 D43 -0.85423 -0.00144 0.00000 -0.16842 -0.16996 -1.02419 D44 2.67294 0.00004 0.00000 -0.08021 -0.08126 2.59169 D45 -1.60496 0.00100 0.00000 -0.08467 -0.08544 -1.69040 D46 0.51814 -0.00040 0.00000 -0.07781 -0.07701 0.44113 D47 0.96733 -0.00002 0.00000 -0.06411 -0.06161 0.90572 D48 2.97262 0.00093 0.00000 -0.06857 -0.06579 2.90682 D49 -1.18747 -0.00046 0.00000 -0.06172 -0.05737 -1.24484 D50 -0.83621 -0.00013 0.00000 -0.09269 -0.09274 -0.92894 D51 1.16908 0.00082 0.00000 -0.09715 -0.09692 1.07216 D52 -2.99101 -0.00057 0.00000 -0.09030 -0.08849 -3.07950 D53 -0.00727 0.00147 0.00000 0.21394 0.21133 0.20406 D54 -1.76703 0.00148 0.00000 0.15885 0.15925 -1.60778 D55 1.83772 0.00224 0.00000 0.15373 0.15284 1.99057 D56 1.78195 0.00011 0.00000 0.17445 0.17168 1.95363 D57 0.02218 0.00012 0.00000 0.11936 0.11961 0.14179 D58 -2.65625 0.00088 0.00000 0.11424 0.11320 -2.54305 D59 -1.83103 -0.00113 0.00000 0.09899 0.09681 -1.73422 D60 2.69238 -0.00111 0.00000 0.04389 0.04474 2.73712 D61 0.01395 -0.00036 0.00000 0.03878 0.03833 0.05228 D62 1.19381 0.00201 0.00000 -0.04857 -0.04258 1.15122 D63 -1.95863 0.00231 0.00000 -0.04338 -0.03635 -1.99498 D64 -0.41561 -0.00094 0.00000 -0.14368 -0.14475 -0.56036 D65 2.71514 -0.00064 0.00000 -0.13848 -0.13852 2.57662 D66 -3.11915 -0.00054 0.00000 -0.06252 -0.06448 3.09956 D67 0.01160 -0.00024 0.00000 -0.05732 -0.05824 -0.04665 D68 -1.24423 -0.00111 0.00000 0.00737 0.00170 -1.24253 D69 1.89556 -0.00052 0.00000 -0.00643 -0.01367 1.88189 D70 3.10822 0.00027 0.00000 0.00587 0.00852 3.11675 D71 -0.03517 0.00087 0.00000 -0.00794 -0.00685 -0.04202 D72 0.40779 0.00005 0.00000 -0.00207 -0.00130 0.40649 D73 -2.73560 0.00065 0.00000 -0.01587 -0.01667 -2.75227 D74 0.04735 -0.00059 0.00000 0.11675 0.11713 0.16447 D75 2.19791 0.00090 0.00000 0.13767 0.13665 2.33456 D76 -2.03739 -0.00111 0.00000 0.12111 0.12073 -1.91665 D77 -2.11664 -0.00088 0.00000 0.12824 0.12956 -1.98708 D78 0.03392 0.00060 0.00000 0.14915 0.14908 0.18300 D79 2.08181 -0.00141 0.00000 0.13260 0.13317 2.21498 D80 2.14013 -0.00018 0.00000 0.14126 0.14218 2.28231 D81 -1.99249 0.00130 0.00000 0.16217 0.16170 -1.83079 D82 0.05540 -0.00071 0.00000 0.14562 0.14579 0.20118 D83 -0.03341 0.00067 0.00000 0.05131 0.05429 0.02088 D84 3.09957 0.00092 0.00000 0.05553 0.05928 -3.12434 D85 0.04222 -0.00092 0.00000 -0.02803 -0.02958 0.01264 D86 -3.10078 -0.00045 0.00000 -0.03889 -0.04174 3.14066 Item Value Threshold Converged? Maximum Force 0.016440 0.000450 NO RMS Force 0.002696 0.000300 NO Maximum Displacement 0.464500 0.001800 NO RMS Displacement 0.129177 0.001200 NO Predicted change in Energy=-4.244602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897332 -0.638325 -0.206308 2 6 0 0.409717 -0.958671 0.101892 3 6 0 -0.303215 1.643372 0.268056 4 6 0 -1.292714 0.696342 -0.090863 5 1 0 -1.564383 -1.382774 -0.665281 6 1 0 -2.285128 1.023656 -0.429381 7 6 0 1.262674 0.056502 -1.624626 8 1 0 0.934241 -0.775939 -2.252813 9 6 0 0.687580 1.373315 -1.627868 10 1 0 -0.217508 1.676059 -2.156671 11 1 0 -0.510585 2.723881 0.207782 12 1 0 0.826875 -1.957791 -0.106536 13 6 0 0.810130 1.255037 1.187824 14 1 0 1.738489 1.835769 0.930085 15 1 0 0.536310 1.576644 2.230866 16 6 0 1.112604 -0.220326 1.173096 17 1 0 2.221994 -0.385252 1.099154 18 1 0 0.786406 -0.670046 2.153510 19 6 0 2.698456 0.243261 -1.289989 20 6 0 1.792595 2.335595 -1.369787 21 8 0 1.874348 3.550240 -1.290098 22 8 0 3.644522 -0.508402 -1.114209 23 8 0 2.986650 1.616818 -1.160790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380574 0.000000 3 C 2.405023 2.703056 0.000000 4 C 1.396779 2.382119 1.415908 0.000000 5 H 1.099917 2.159974 3.408698 2.174048 0.000000 6 H 2.176677 3.387338 2.190535 1.098460 2.523099 7 C 2.675825 2.176919 2.924450 3.048250 3.314228 8 H 2.749869 2.419328 3.706635 3.435254 3.021858 9 C 2.929075 2.916751 2.156185 2.596583 3.686996 10 H 3.102008 3.526517 2.426461 2.526554 3.659887 11 H 3.409615 3.797283 1.101878 2.193588 4.328666 12 H 2.173438 1.102589 3.792861 3.396663 2.522093 13 C 2.905830 2.498016 1.495432 2.523714 4.003793 14 H 3.789471 3.203192 2.154961 3.395412 4.879875 15 H 3.591828 3.313061 2.135855 3.083939 4.643138 16 C 2.473322 1.478744 2.509385 2.867652 3.449228 17 H 3.390940 2.146553 3.344058 3.865121 4.294756 18 H 2.899090 2.105786 3.177124 3.350667 3.738954 19 C 3.857623 2.936036 3.660307 4.191972 4.605003 20 C 4.175355 3.863985 2.748476 3.720474 5.058843 21 O 5.138180 4.940957 3.287213 4.428677 6.045651 22 O 4.633531 3.485056 4.703766 5.184105 5.300826 23 O 4.591517 3.855917 3.586854 4.506105 5.473115 6 7 8 9 10 6 H 0.000000 7 C 3.866639 0.000000 8 H 4.114339 1.093364 0.000000 9 C 3.224225 1.436920 2.251820 0.000000 10 H 2.772041 2.257648 2.710732 1.091087 0.000000 11 H 2.538847 3.690132 4.515617 2.574731 2.602780 12 H 4.321784 2.559667 2.452509 3.664713 4.301006 13 C 3.499930 3.090495 3.997280 2.820839 3.524052 14 H 4.324023 3.149403 4.195077 2.803819 3.657799 15 H 3.917042 4.207523 5.079012 3.867047 4.452932 16 C 3.957273 2.815387 3.475251 3.250499 4.056208 17 H 4.963426 2.921372 3.612011 3.589378 4.560764 18 H 4.355947 3.876727 4.410073 4.299292 5.008963 19 C 5.117204 1.486046 2.253498 2.331267 3.362573 20 C 4.385587 2.353725 3.346364 1.487833 2.257141 21 O 4.942237 3.562619 4.530612 2.502301 2.939280 22 O 6.162544 2.500569 2.951884 3.542345 4.557837 23 O 5.355226 2.371038 3.336193 2.358639 3.355878 11 12 13 14 15 11 H 0.000000 12 H 4.879103 0.000000 13 C 2.205057 3.463800 0.000000 14 H 2.523648 4.036920 1.124958 0.000000 15 H 2.550492 4.247364 1.125319 1.790087 0.000000 16 C 3.497847 2.176668 1.506122 2.162942 2.163352 17 H 4.234175 2.423412 2.166049 2.279319 2.823356 18 H 4.121503 2.601487 2.153847 2.946582 2.261890 19 C 4.323742 3.122180 3.275519 2.895919 4.341567 20 C 2.818533 4.578382 2.945203 2.354180 3.888311 21 O 2.935034 5.730307 3.541273 2.808394 4.252366 22 O 5.427728 3.324947 4.054979 3.647908 5.019753 23 O 3.915257 4.307425 3.222440 2.444914 4.184389 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126882 1.803799 0.000000 19 C 2.965912 2.515959 4.043236 0.000000 20 C 3.668975 3.699062 4.739190 2.281406 0.000000 21 O 4.567795 4.617085 5.554536 3.408117 1.219998 22 O 3.424232 2.633956 4.344300 1.221039 3.403421 23 O 3.512004 3.114535 4.588617 1.409399 1.409287 21 22 23 21 O 0.000000 22 O 4.431368 0.000000 23 O 2.234291 2.225202 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 2.380478 0.359223 -0.760014 2 6 0 1.572810 1.248735 -0.079996 3 6 0 1.171471 -1.386317 0.369380 4 6 0 2.211374 -1.005043 -0.512679 5 1 0 3.034182 0.704350 -1.574493 6 1 0 2.747224 -1.758234 -1.106128 7 6 0 -0.249814 0.684749 -1.128299 8 1 0 0.093188 1.257621 -1.994100 9 6 0 -0.314563 -0.748941 -1.057009 10 1 0 0.080990 -1.445938 -1.797416 11 1 0 0.878837 -2.443830 0.470207 12 1 0 1.549954 2.321735 -0.332686 13 6 0 0.803225 -0.507041 1.521589 14 1 0 -0.295059 -0.608002 1.743197 15 1 0 1.329788 -0.888009 2.440250 16 6 0 1.146738 0.942944 1.302624 17 1 0 0.278576 1.593138 1.597513 18 1 0 2.001622 1.222521 1.981501 19 6 0 -1.356306 1.182541 -0.270271 20 6 0 -1.496662 -1.094032 -0.222023 21 8 0 -2.020959 -2.135098 0.138103 22 8 0 -1.750540 2.287462 0.068354 23 8 0 -2.092477 0.095603 0.242587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273105 0.8784857 0.6734642 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 470.6647588363 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) = -0.470527901227E-01 A.U. after 16 cycles Convg = 0.3677D-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 -0.017563693 0.006504999 -0.003822918 2 6 0.018842004 -0.008818299 -0.004690114 3 6 -0.008645037 -0.014070868 -0.005045472 4 6 0.014018348 0.009671651 0.005158099 5 1 -0.000880262 0.000473213 0.000137358 6 1 0.000433397 0.000251564 0.000281683 7 6 -0.012549420 0.022812656 0.002853514 8 1 0.000534747 0.000665188 0.001614663 9 6 0.007966922 -0.015926387 0.004402334 10 1 0.001730247 -0.000017710 -0.002929097 11 1 -0.000844718 -0.000661946 -0.001011404 12 1 -0.002104657 -0.001441046 -0.002033180 13 6 -0.005073938 0.011240056 -0.001597014 14 1 0.000073355 0.001093802 0.000615374 15 1 -0.001697595 -0.000279277 0.000018243 16 6 0.005873696 -0.003728464 0.008101088 17 1 0.000695503 -0.000270979 -0.000249846 18 1 0.000683616 -0.001033631 0.000919936 19 6 0.001281137 -0.002877728 -0.000812682 20 6 -0.001279977 -0.004762846 -0.001244336 21 8 0.000093133 0.001471022 -0.000394292 22 8 0.000138893 -0.001109170 -0.000033727 23 8 -0.001725701 0.000814200 -0.000238210 ------------------------------------------------------------------- Cartesian Forces: Max 0.022812656 RMS 0.006377719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016921214 RMS 0.002878423 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 --- -0.08579 -0.00277 0.00329 0.00718 0.00884 Eigenvalues --- 0.00959 0.01189 0.01399 0.01758 0.01842 Eigenvalues --- 0.02045 0.02283 0.02503 0.02940 0.03031 Eigenvalues --- 0.03127 0.03140 0.03425 0.03616 0.03718 Eigenvalues --- 0.03883 0.03946 0.04147 0.04244 0.05033 Eigenvalues --- 0.05629 0.06034 0.06290 0.06890 0.07328 Eigenvalues --- 0.08449 0.10354 0.10752 0.10961 0.11360 Eigenvalues --- 0.12403 0.13572 0.15083 0.16409 0.19171 Eigenvalues --- 0.20966 0.24951 0.26567 0.29084 0.30590 Eigenvalues --- 0.31639 0.33152 0.38007 0.38400 0.39721 Eigenvalues --- 0.39743 0.40345 0.40485 0.40669 0.40737 Eigenvalues --- 0.42621 0.43469 0.43934 0.45719 0.50902 Eigenvalues --- 0.81795 0.96594 0.97388 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.63839 0.57430 -0.12941 0.12037 -0.11417 D58 D60 D46 D33 D65 1 -0.11216 0.11020 -0.10672 0.10141 0.09814 RFO step: Lambda0=2.273889422D-05 Lambda=-6.02692118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.08236574 RMS(Int)= 0.00315548 Iteration 2 RMS(Cart)= 0.00391040 RMS(Int)= 0.00084478 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00084475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60891 0.01457 0.00000 0.05163 0.05179 2.66069 R2 2.63953 -0.00374 0.00000 0.00039 0.00207 2.64160 R3 2.07854 0.00016 0.00000 -0.00255 -0.00255 2.07599 R4 4.11378 -0.00319 0.00000 -0.08160 -0.08100 4.03279 R5 2.08359 0.00089 0.00000 -0.00298 -0.00298 2.08061 R6 2.79442 0.00800 0.00000 0.04540 0.04518 2.83960 R7 2.67568 -0.01622 0.00000 -0.07670 -0.07527 2.60041 R8 4.07460 0.00060 0.00000 0.15131 0.15048 4.22508 R9 2.08225 -0.00043 0.00000 0.00320 0.00320 2.08545 R10 2.82596 -0.00197 0.00000 -0.01776 -0.01856 2.80740 R11 2.07579 -0.00040 0.00000 0.00360 0.00360 2.07939 R12 2.06616 -0.00159 0.00000 0.00181 0.00181 2.06797 R13 2.71539 -0.01692 0.00000 -0.09438 -0.09468 2.62070 R14 2.80822 -0.00029 0.00000 0.01784 0.01783 2.82605 R15 2.06186 -0.00002 0.00000 0.00360 0.00360 2.06546 R16 2.81160 -0.00277 0.00000 -0.00205 -0.00221 2.80939 R17 2.12586 0.00048 0.00000 -0.00177 -0.00177 2.12409 R18 2.12655 0.00035 0.00000 -0.00017 -0.00017 2.12637 R19 2.84616 0.00905 0.00000 0.05148 0.04989 2.89605 R20 2.12409 0.00074 0.00000 -0.00462 -0.00462 2.11946 R21 2.12950 0.00101 0.00000 -0.00123 -0.00123 2.12827 R22 2.30743 0.00079 0.00000 -0.00110 -0.00110 2.30633 R23 2.66338 -0.00121 0.00000 0.00063 0.00091 2.66428 R24 2.30546 0.00145 0.00000 0.00090 0.00090 2.30636 R25 2.66317 -0.00173 0.00000 0.00460 0.00479 2.66796 A1 2.06152 -0.00302 0.00000 -0.00572 -0.00745 2.05407 A2 2.10629 0.00248 0.00000 0.00753 0.00835 2.11464 A3 2.10545 0.00031 0.00000 -0.00286 -0.00212 2.10334 A4 1.65659 -0.00331 0.00000 0.01261 0.01141 1.66800 A5 2.12499 0.00020 0.00000 -0.05742 -0.05587 2.06912 A6 2.08963 -0.00185 0.00000 -0.04480 -0.04566 2.04398 A7 1.69553 0.00129 0.00000 0.00475 0.00326 1.69878 A8 1.72687 0.00176 0.00000 0.02609 0.02776 1.75463 A9 1.99276 0.00182 0.00000 0.08378 0.08205 2.07481 A10 1.58526 -0.00008 0.00000 -0.03042 -0.03031 1.55495 A11 2.10655 -0.00236 0.00000 0.00969 0.00988 2.11644 A12 2.09730 0.00362 0.00000 0.02669 0.02639 2.12369 A13 1.73270 0.00094 0.00000 -0.00445 -0.00346 1.72924 A14 1.73775 -0.00011 0.00000 0.00323 0.00228 1.74004 A15 2.01352 -0.00151 0.00000 -0.02316 -0.02362 1.98989 A16 2.05131 0.00482 0.00000 0.01495 0.01435 2.06567 A17 2.11180 -0.00226 0.00000 -0.01447 -0.01432 2.09748 A18 2.10621 -0.00268 0.00000 -0.00157 -0.00124 2.10497 A19 1.55372 -0.00068 0.00000 -0.03982 -0.03933 1.51440 A20 1.84661 0.00333 0.00000 0.05745 0.05522 1.90183 A21 1.83235 -0.00306 0.00000 0.01451 0.01340 1.84575 A22 2.18487 -0.00174 0.00000 0.01193 0.01168 2.19655 A23 2.11214 -0.00143 0.00000 -0.04890 -0.04875 2.06339 A24 1.84630 0.00317 0.00000 0.02004 0.01979 1.86608 A25 1.87204 0.00131 0.00000 -0.05255 -0.05423 1.81781 A26 1.58102 0.00000 0.00000 0.04760 0.04840 1.62942 A27 1.67876 0.00002 0.00000 -0.00227 -0.00097 1.67779 A28 2.19860 -0.00136 0.00000 0.00713 0.00740 2.20600 A29 1.87032 0.00108 0.00000 0.01160 0.01177 1.88209 A30 2.11847 -0.00033 0.00000 -0.01891 -0.01927 2.09920 A31 1.91710 -0.00033 0.00000 0.00637 0.00700 1.92410 A32 1.89095 -0.00135 0.00000 -0.00221 -0.00183 1.88912 A33 1.98000 0.00133 0.00000 -0.00483 -0.00705 1.97295 A34 1.83965 0.00034 0.00000 0.01296 0.01272 1.85237 A35 1.91528 -0.00076 0.00000 0.01080 0.01147 1.92675 A36 1.91547 0.00070 0.00000 -0.02209 -0.02153 1.89394 A37 1.98311 -0.00600 0.00000 -0.02542 -0.02672 1.95639 A38 1.92647 0.00175 0.00000 0.02134 0.02181 1.94829 A39 1.86857 0.00165 0.00000 -0.00236 -0.00218 1.86639 A40 1.92047 0.00197 0.00000 0.00649 0.00736 1.92783 A41 1.90106 0.00210 0.00000 0.00155 0.00139 1.90244 A42 1.85916 -0.00119 0.00000 -0.00066 -0.00089 1.85827 A43 2.35132 0.00017 0.00000 0.00166 0.00171 2.35303 A44 1.91844 -0.00217 0.00000 -0.02172 -0.02182 1.89663 A45 2.01342 0.00200 0.00000 0.02005 0.02010 2.03352 A46 2.35326 -0.00034 0.00000 0.00394 0.00400 2.35726 A47 1.90194 0.00045 0.00000 -0.00805 -0.00853 1.89342 A48 2.02787 -0.00010 0.00000 0.00450 0.00457 2.03244 A49 1.88621 -0.00253 0.00000 -0.00385 -0.00378 1.88243 D1 -1.21085 0.00212 0.00000 0.01599 0.01610 -1.19474 D2 -2.98308 0.00268 0.00000 0.01442 0.01714 -2.96594 D3 0.59076 0.00177 0.00000 0.04428 0.04445 0.63521 D4 1.78074 0.00035 0.00000 0.00778 0.00702 1.78776 D5 0.00851 0.00091 0.00000 0.00621 0.00805 0.01657 D6 -2.70083 0.00000 0.00000 0.03607 0.03536 -2.66547 D7 0.05681 -0.00062 0.00000 -0.00078 -0.00106 0.05575 D8 3.02141 -0.00164 0.00000 -0.00772 -0.00856 3.01285 D9 -2.93485 0.00096 0.00000 0.00650 0.00702 -2.92783 D10 0.02974 -0.00007 0.00000 -0.00044 -0.00047 0.02927 D11 -1.33314 -0.00117 0.00000 -0.12642 -0.12708 -1.46022 D12 0.87378 -0.00261 0.00000 -0.11654 -0.11856 0.75522 D13 2.82190 0.00099 0.00000 -0.06528 -0.06609 2.75581 D14 0.81180 -0.00140 0.00000 -0.18179 -0.18140 0.63040 D15 3.01873 -0.00285 0.00000 -0.17191 -0.17289 2.84584 D16 -1.31634 0.00075 0.00000 -0.12065 -0.12041 -1.43675 D17 2.83549 0.00117 0.00000 -0.08831 -0.08837 2.74711 D18 -1.24077 -0.00027 0.00000 -0.07843 -0.07986 -1.32063 D19 0.70734 0.00333 0.00000 -0.02717 -0.02738 0.67996 D20 -0.68932 0.00123 0.00000 -0.09570 -0.09506 -0.78438 D21 -2.85616 0.00173 0.00000 -0.10198 -0.10152 -2.95768 D22 1.41025 0.00132 0.00000 -0.11092 -0.11067 1.29958 D23 1.07237 -0.00210 0.00000 -0.07694 -0.07838 0.99400 D24 -1.09447 -0.00160 0.00000 -0.08322 -0.08483 -1.17930 D25 -3.11124 -0.00202 0.00000 -0.09216 -0.09399 3.07796 D26 2.85340 0.00069 0.00000 -0.03723 -0.03509 2.81831 D27 0.68656 0.00119 0.00000 -0.04350 -0.04155 0.64501 D28 -1.33021 0.00077 0.00000 -0.05245 -0.05070 -1.38091 D29 1.19052 -0.00187 0.00000 -0.01264 -0.01448 1.17603 D30 -1.77467 -0.00089 0.00000 -0.00434 -0.00557 -1.78024 D31 2.95867 -0.00114 0.00000 -0.03506 -0.03595 2.92272 D32 -0.00652 -0.00016 0.00000 -0.02676 -0.02704 -0.03356 D33 -0.58229 -0.00218 0.00000 -0.00183 -0.00176 -0.58405 D34 2.73570 -0.00121 0.00000 0.00647 0.00715 2.74285 D35 -1.21014 -0.00079 0.00000 -0.09455 -0.09302 -1.30315 D36 1.02721 -0.00192 0.00000 -0.08119 -0.08089 0.94632 D37 -3.13260 -0.00226 0.00000 -0.09409 -0.09335 3.05723 D38 2.95578 0.00152 0.00000 -0.09784 -0.09701 2.85877 D39 -1.09006 0.00039 0.00000 -0.08448 -0.08488 -1.17494 D40 1.03332 0.00006 0.00000 -0.09737 -0.09735 0.93597 D41 0.89827 0.00287 0.00000 -0.07316 -0.07189 0.82638 D42 3.13562 0.00174 0.00000 -0.05980 -0.05976 3.07586 D43 -1.02419 0.00141 0.00000 -0.07269 -0.07222 -1.09641 D44 2.59169 0.00171 0.00000 -0.04705 -0.04759 2.54410 D45 -1.69040 0.00120 0.00000 -0.02950 -0.02970 -1.72009 D46 0.44113 0.00200 0.00000 -0.06248 -0.06278 0.37834 D47 0.90572 0.00102 0.00000 -0.01941 -0.01908 0.88664 D48 2.90682 0.00050 0.00000 -0.00185 -0.00118 2.90564 D49 -1.24484 0.00130 0.00000 -0.03484 -0.03427 -1.27911 D50 -0.92894 0.00045 0.00000 -0.00902 -0.00929 -0.93824 D51 1.07216 -0.00007 0.00000 0.00854 0.00860 1.08076 D52 -3.07950 0.00074 0.00000 -0.02445 -0.02449 -3.10399 D53 0.20406 -0.00151 0.00000 0.10025 0.10040 0.30446 D54 -1.60778 -0.00191 0.00000 0.07656 0.07745 -1.53032 D55 1.99057 -0.00058 0.00000 0.08200 0.08281 2.07338 D56 1.95363 -0.00056 0.00000 0.09785 0.09734 2.05097 D57 0.14179 -0.00096 0.00000 0.07417 0.07440 0.21619 D58 -2.54305 0.00038 0.00000 0.07961 0.07975 -2.46330 D59 -1.73422 -0.00076 0.00000 0.05211 0.05133 -1.68289 D60 2.73712 -0.00116 0.00000 0.02843 0.02839 2.76551 D61 0.05228 0.00017 0.00000 0.03387 0.03374 0.08602 D62 1.15122 -0.00270 0.00000 -0.10577 -0.10501 1.04621 D63 -1.99498 -0.00338 0.00000 -0.10673 -0.10544 -2.10042 D64 -0.56036 0.00061 0.00000 -0.04917 -0.04926 -0.60963 D65 2.57662 -0.00006 0.00000 -0.05014 -0.04969 2.52693 D66 3.09956 0.00102 0.00000 -0.02783 -0.02830 3.07126 D67 -0.04665 0.00034 0.00000 -0.02880 -0.02873 -0.07537 D68 -1.24253 0.00060 0.00000 -0.11307 -0.11413 -1.35666 D69 1.88189 0.00103 0.00000 -0.08257 -0.08345 1.79844 D70 3.11675 -0.00106 0.00000 -0.05859 -0.05826 3.05849 D71 -0.04202 -0.00062 0.00000 -0.02809 -0.02758 -0.06960 D72 0.40649 0.00055 0.00000 -0.06118 -0.06105 0.34545 D73 -2.75227 0.00099 0.00000 -0.03068 -0.03037 -2.78264 D74 0.16447 0.00004 0.00000 0.11562 0.11535 0.27983 D75 2.33456 -0.00056 0.00000 0.12999 0.12987 2.46443 D76 -1.91665 0.00034 0.00000 0.13375 0.13379 -1.78286 D77 -1.98708 0.00010 0.00000 0.10262 0.10261 -1.88447 D78 0.18300 -0.00050 0.00000 0.11700 0.11712 0.30013 D79 2.21498 0.00039 0.00000 0.12075 0.12105 2.33602 D80 2.28231 -0.00027 0.00000 0.09342 0.09320 2.37551 D81 -1.83079 -0.00087 0.00000 0.10779 0.10771 -1.72308 D82 0.20118 0.00002 0.00000 0.11155 0.11163 0.31282 D83 0.02088 -0.00086 0.00000 0.01084 0.01065 0.03153 D84 -3.12434 -0.00139 0.00000 0.01005 0.01028 -3.11405 D85 0.01264 0.00076 0.00000 0.00934 0.00849 0.02113 D86 3.14066 0.00111 0.00000 0.03347 0.03272 -3.10981 Item Value Threshold Converged? Maximum Force 0.016921 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.475085 0.001800 NO RMS Displacement 0.082588 0.001200 NO Predicted change in Energy=-4.399503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905367 -0.608729 -0.220922 2 6 0 0.425945 -0.974883 0.054655 3 6 0 -0.280300 1.624009 0.325802 4 6 0 -1.260777 0.731338 -0.042149 5 1 0 -1.599749 -1.310420 -0.702906 6 1 0 -2.252442 1.087596 -0.359145 7 6 0 1.277687 0.090108 -1.586848 8 1 0 1.031535 -0.782075 -2.200240 9 6 0 0.679979 1.338540 -1.673009 10 1 0 -0.234662 1.583361 -2.219021 11 1 0 -0.451989 2.713287 0.282516 12 1 0 0.766600 -1.980113 -0.238072 13 6 0 0.848508 1.224386 1.205080 14 1 0 1.783008 1.776762 0.913514 15 1 0 0.608537 1.548603 2.255524 16 6 0 1.100559 -0.287265 1.207928 17 1 0 2.201336 -0.501078 1.230138 18 1 0 0.670392 -0.728981 2.150394 19 6 0 2.710432 0.317679 -1.223638 20 6 0 1.739809 2.364545 -1.487956 21 8 0 1.781315 3.583137 -1.541502 22 8 0 3.657468 -0.406834 -0.963406 23 8 0 2.954903 1.705994 -1.199692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407978 0.000000 3 C 2.382171 2.706759 0.000000 4 C 1.397875 2.401165 1.376076 0.000000 5 H 1.098565 2.188589 3.377878 2.172620 0.000000 6 H 2.170538 3.405702 2.155512 1.100366 2.508915 7 C 2.668305 2.134058 2.904894 3.039913 3.320011 8 H 2.774768 2.342748 3.727069 3.493204 3.073242 9 C 2.900644 2.898496 2.235816 2.606710 3.627016 10 H 3.040971 3.485774 2.545556 2.552965 3.540627 11 H 3.390397 3.798063 1.103574 2.165102 4.298677 12 H 2.162512 1.101010 3.795214 3.391255 2.502832 13 C 2.910304 2.517702 1.485610 2.499552 4.007445 14 H 3.768936 3.186033 2.150810 3.357206 4.856599 15 H 3.616459 3.353378 2.125923 3.072712 4.669352 16 C 2.483685 1.502651 2.517516 2.859397 3.462629 17 H 3.430564 2.181344 3.390035 3.888932 4.340500 18 H 2.849670 2.124228 3.125622 3.266372 3.692281 19 C 3.864929 2.919526 3.612719 4.163836 4.636759 20 C 4.176444 3.906106 2.814063 3.709615 5.027357 21 O 5.151110 5.016003 3.402244 4.431156 6.006808 22 O 4.627257 3.435385 4.614369 5.131597 5.340661 23 O 4.606259 3.893086 3.577764 4.479043 5.485473 6 7 8 9 10 6 H 0.000000 7 C 3.868339 0.000000 8 H 4.203546 1.094324 0.000000 9 C 3.223089 1.386816 2.213271 0.000000 10 H 2.788612 2.217351 2.683076 1.092993 0.000000 11 H 2.509229 3.656141 4.536791 2.644874 2.753479 12 H 4.305822 2.523138 2.314215 3.616629 4.198218 13 C 3.475831 3.043952 3.956714 2.885278 3.609236 14 H 4.287128 3.058097 4.099734 2.845841 3.731108 15 H 3.903104 4.163988 5.046268 3.934794 4.553432 16 C 3.948236 2.825696 3.444592 3.334655 4.126261 17 H 4.988571 3.022919 3.635228 3.758587 4.709104 18 H 4.259189 3.873847 4.365920 4.346624 5.025717 19 C 5.096100 1.495483 2.232019 2.316642 3.356533 20 C 4.340838 2.323015 3.303062 1.486664 2.245715 21 O 4.888444 3.529440 4.477854 2.503687 2.919297 22 O 6.125804 2.509778 2.926788 3.523536 4.548199 23 O 5.310873 2.360939 3.300141 2.352516 3.350730 11 12 13 14 15 11 H 0.000000 12 H 4.876881 0.000000 13 C 2.181569 3.515425 0.000000 14 H 2.504087 4.058737 1.124020 0.000000 15 H 2.524672 4.323753 1.125227 1.797897 0.000000 16 C 3.502870 2.251262 1.532523 2.193769 2.170242 17 H 4.274373 2.530149 2.192715 2.337478 2.790989 18 H 4.074054 2.698029 2.177381 3.007745 2.280847 19 C 4.243624 3.166966 3.191794 2.748901 4.247082 20 C 2.839044 4.624435 3.057257 2.472734 3.994895 21 O 3.011865 5.803303 3.738655 3.047966 4.464543 22 O 5.308023 3.370228 3.905568 3.435770 4.845743 23 O 3.849480 4.393265 3.232921 2.417434 4.179561 16 17 18 19 20 16 C 0.000000 17 H 1.121570 0.000000 18 H 1.126232 1.800722 0.000000 19 C 2.978282 2.636391 4.079381 0.000000 20 C 3.835170 3.976536 4.893991 2.280709 0.000000 21 O 4.796124 4.953707 5.784341 3.409913 1.220473 22 O 3.356601 2.634546 4.326910 1.220457 3.410734 23 O 3.634324 3.367953 4.729817 1.409879 1.411822 21 22 23 21 O 0.000000 22 O 4.446797 0.000000 23 O 2.240046 2.239078 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 2.370612 0.078990 -0.849961 2 6 0 1.643637 1.142122 -0.281050 3 6 0 1.097081 -1.379156 0.538083 4 6 0 2.099402 -1.212874 -0.389974 5 1 0 3.014390 0.235345 -1.726288 6 1 0 2.552449 -2.083594 -0.887366 7 6 0 -0.233039 0.589327 -1.133521 8 1 0 0.088309 1.123508 -2.032927 9 6 0 -0.393810 -0.783277 -1.017888 10 1 0 -0.049717 -1.538713 -1.728909 11 1 0 0.703061 -2.380648 0.782290 12 1 0 1.719889 2.138512 -0.743236 13 6 0 0.808994 -0.348402 1.568417 14 1 0 -0.292993 -0.314663 1.787295 15 1 0 1.308831 -0.659612 2.527295 16 6 0 1.319813 1.044134 1.183019 17 1 0 0.586012 1.831800 1.497724 18 1 0 2.273329 1.253363 1.744649 19 6 0 -1.274714 1.223940 -0.268278 20 6 0 -1.600142 -1.031908 -0.185352 21 8 0 -2.222103 -2.023606 0.159982 22 8 0 -1.547645 2.370349 0.049171 23 8 0 -2.096572 0.210422 0.265659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264314 0.8696383 0.6692822 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 469.9157268736 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) = -0.455147974667E-01 A.U. after 16 cycles Convg = 0.4445D-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 0.013418432 -0.006390328 0.003074023 2 6 -0.014348373 0.005586581 0.008129736 3 6 0.007458935 0.014619345 0.005874823 4 6 -0.010086480 -0.007098811 -0.005078630 5 1 0.000633242 -0.000083450 -0.000094748 6 1 -0.000462378 -0.000307224 -0.000371368 7 6 0.010402583 -0.019005714 -0.004649085 8 1 -0.001632640 -0.001580882 0.000274298 9 6 -0.006715433 0.020729945 -0.003934793 10 1 -0.000495315 0.000505659 0.001977262 11 1 -0.001384349 0.000065299 -0.002197206 12 1 0.003312998 0.000919027 0.003191895 13 6 0.003199297 -0.009991047 0.001637735 14 1 0.000196660 -0.000770321 -0.000142455 15 1 -0.000698391 0.000277785 -0.000158794 16 6 -0.003726872 0.001653027 -0.008160482 17 1 -0.000478269 0.000633377 -0.002817576 18 1 0.000309437 0.000120876 -0.000502173 19 6 0.000412397 -0.000232040 0.001026106 20 6 -0.000032337 -0.000036026 0.002681821 21 8 0.000384568 -0.001572507 0.000636044 22 8 -0.000980407 0.001714091 -0.000815094 23 8 0.001312696 0.000243340 0.000418661 ------------------------------------------------------------------- Cartesian Forces: Max 0.020729945 RMS 0.005723189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016915712 RMS 0.002544807 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 --- -0.08574 -0.00295 0.00339 0.00717 0.00886 Eigenvalues --- 0.00971 0.01193 0.01432 0.01771 0.01899 Eigenvalues --- 0.02075 0.02292 0.02489 0.02954 0.03045 Eigenvalues --- 0.03140 0.03196 0.03427 0.03620 0.03742 Eigenvalues --- 0.03888 0.03938 0.04190 0.04248 0.05077 Eigenvalues --- 0.05707 0.06067 0.06296 0.06927 0.07416 Eigenvalues --- 0.08447 0.10355 0.10766 0.10957 0.11409 Eigenvalues --- 0.12566 0.13616 0.15188 0.16413 0.19174 Eigenvalues --- 0.21402 0.24944 0.26667 0.29087 0.30629 Eigenvalues --- 0.32490 0.33143 0.38046 0.38562 0.39720 Eigenvalues --- 0.39743 0.40355 0.40493 0.40675 0.40764 Eigenvalues --- 0.42622 0.43843 0.43980 0.45959 0.51159 Eigenvalues --- 0.81791 0.96594 0.97394 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.63868 0.57280 -0.13085 0.12235 0.11245 D58 D6 D46 D33 D73 1 -0.11145 -0.11089 -0.10930 0.10390 -0.09698 RFO step: Lambda0=1.715454713D-05 Lambda=-5.40632505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09140322 RMS(Int)= 0.00303333 Iteration 2 RMS(Cart)= 0.00402956 RMS(Int)= 0.00088855 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00088854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66069 -0.01016 0.00000 -0.01833 -0.01816 2.64253 R2 2.64160 0.00480 0.00000 -0.00387 -0.00267 2.63893 R3 2.07599 -0.00031 0.00000 0.00104 0.00104 2.07703 R4 4.03279 0.00315 0.00000 0.04527 0.04515 4.07794 R5 2.08061 -0.00066 0.00000 0.00130 0.00130 2.08191 R6 2.83960 -0.00980 0.00000 -0.01682 -0.01686 2.82274 R7 2.60041 0.01298 0.00000 0.02430 0.02525 2.62566 R8 4.22508 -0.00131 0.00000 -0.07484 -0.07510 4.14998 R9 2.08545 0.00037 0.00000 -0.00152 -0.00152 2.08393 R10 2.80740 0.00208 0.00000 0.00755 0.00706 2.81445 R11 2.07939 0.00042 0.00000 -0.00119 -0.00119 2.07820 R12 2.06797 0.00147 0.00000 -0.00159 -0.00159 2.06638 R13 2.62070 0.01692 0.00000 0.03592 0.03525 2.65595 R14 2.82605 0.00015 0.00000 -0.00821 -0.00840 2.81765 R15 2.06546 -0.00046 0.00000 -0.00100 -0.00100 2.06446 R16 2.80939 -0.00022 0.00000 0.00054 0.00058 2.80997 R17 2.12409 -0.00018 0.00000 0.00040 0.00040 2.12449 R18 2.12637 0.00008 0.00000 0.00054 0.00054 2.12691 R19 2.89605 -0.00535 0.00000 -0.01412 -0.01478 2.88126 R20 2.11946 -0.00065 0.00000 0.00253 0.00253 2.12199 R21 2.12827 -0.00059 0.00000 0.00008 0.00008 2.12835 R22 2.30633 -0.00195 0.00000 0.00013 0.00013 2.30646 R23 2.66428 0.00116 0.00000 -0.00064 -0.00052 2.66377 R24 2.30636 -0.00158 0.00000 -0.00009 -0.00009 2.30627 R25 2.66796 0.00143 0.00000 -0.00316 -0.00289 2.66506 A1 2.05407 0.00299 0.00000 0.00666 0.00540 2.05946 A2 2.11464 -0.00199 0.00000 -0.00514 -0.00452 2.11012 A3 2.10334 -0.00086 0.00000 -0.00178 -0.00125 2.10209 A4 1.66800 0.00230 0.00000 -0.02002 -0.02120 1.64681 A5 2.06912 0.00055 0.00000 0.02425 0.02495 2.09406 A6 2.04398 0.00145 0.00000 0.02458 0.02392 2.06790 A7 1.69878 -0.00025 0.00000 -0.00064 0.00035 1.69913 A8 1.75463 -0.00204 0.00000 -0.00973 -0.00961 1.74502 A9 2.07481 -0.00196 0.00000 -0.03430 -0.03475 2.04006 A10 1.55495 0.00078 0.00000 0.03134 0.03104 1.58599 A11 2.11644 0.00175 0.00000 -0.00963 -0.00936 2.10708 A12 2.12369 -0.00440 0.00000 -0.01772 -0.01812 2.10556 A13 1.72924 -0.00152 0.00000 -0.01104 -0.00969 1.71955 A14 1.74004 -0.00064 0.00000 0.00116 0.00008 1.74011 A15 1.98989 0.00302 0.00000 0.01881 0.01876 2.00866 A16 2.06567 -0.00369 0.00000 -0.00107 -0.00165 2.06402 A17 2.09748 0.00163 0.00000 0.00285 0.00299 2.10047 A18 2.10497 0.00222 0.00000 -0.00012 0.00017 2.10514 A19 1.51440 0.00045 0.00000 0.02023 0.02234 1.53674 A20 1.90183 -0.00193 0.00000 -0.00991 -0.01382 1.88801 A21 1.84575 0.00151 0.00000 -0.04612 -0.04515 1.80060 A22 2.19655 0.00173 0.00000 -0.00100 -0.00138 2.19517 A23 2.06339 0.00104 0.00000 0.02387 0.02375 2.08714 A24 1.86608 -0.00249 0.00000 -0.00307 -0.00290 1.86318 A25 1.81781 -0.00130 0.00000 0.03727 0.03374 1.85155 A26 1.62942 -0.00013 0.00000 -0.03641 -0.03530 1.59412 A27 1.67779 0.00015 0.00000 0.02163 0.02366 1.70145 A28 2.20600 0.00087 0.00000 -0.00706 -0.00658 2.19942 A29 1.88209 -0.00161 0.00000 -0.00761 -0.00788 1.87421 A30 2.09920 0.00138 0.00000 0.00717 0.00702 2.10622 A31 1.92410 -0.00048 0.00000 -0.00249 -0.00197 1.92213 A32 1.88912 0.00014 0.00000 -0.00703 -0.00625 1.88287 A33 1.97295 0.00039 0.00000 0.00954 0.00732 1.98027 A34 1.85237 0.00029 0.00000 -0.00105 -0.00139 1.85098 A35 1.92675 -0.00014 0.00000 -0.00715 -0.00672 1.92003 A36 1.89394 -0.00020 0.00000 0.00771 0.00865 1.90259 A37 1.95639 0.00474 0.00000 0.01868 0.01660 1.97299 A38 1.94829 -0.00211 0.00000 -0.01603 -0.01512 1.93317 A39 1.86639 -0.00167 0.00000 0.00187 0.00216 1.86855 A40 1.92783 -0.00123 0.00000 -0.00545 -0.00514 1.92269 A41 1.90244 -0.00135 0.00000 -0.00070 0.00020 1.90264 A42 1.85827 0.00144 0.00000 0.00130 0.00098 1.85925 A43 2.35303 0.00023 0.00000 -0.00027 -0.00004 2.35299 A44 1.89663 0.00115 0.00000 0.00673 0.00627 1.90289 A45 2.03352 -0.00138 0.00000 -0.00646 -0.00623 2.02729 A46 2.35726 0.00029 0.00000 -0.00192 -0.00185 2.35541 A47 1.89342 0.00067 0.00000 0.00584 0.00567 1.89909 A48 2.03244 -0.00097 0.00000 -0.00383 -0.00376 2.02868 A49 1.88243 0.00233 0.00000 0.00170 0.00162 1.88406 D1 -1.19474 -0.00059 0.00000 -0.00399 -0.00272 -1.19747 D2 -2.96594 -0.00173 0.00000 0.00316 0.00436 -2.96158 D3 0.63521 -0.00131 0.00000 -0.02047 -0.02044 0.61477 D4 1.78776 0.00041 0.00000 -0.00596 -0.00537 1.78239 D5 0.01657 -0.00073 0.00000 0.00119 0.00171 0.01827 D6 -2.66547 -0.00031 0.00000 -0.02244 -0.02309 -2.68856 D7 0.05575 0.00010 0.00000 -0.02083 -0.02092 0.03483 D8 3.01285 0.00132 0.00000 -0.01081 -0.01151 3.00134 D9 -2.92783 -0.00078 0.00000 -0.01854 -0.01797 -2.94580 D10 0.02927 0.00044 0.00000 -0.00852 -0.00855 0.02072 D11 -1.46022 0.00096 0.00000 0.12439 0.12362 -1.33660 D12 0.75522 0.00263 0.00000 0.12930 0.12806 0.88328 D13 2.75581 -0.00039 0.00000 0.09771 0.09712 2.85293 D14 0.63040 0.00194 0.00000 0.14505 0.14497 0.77537 D15 2.84584 0.00361 0.00000 0.14996 0.14941 2.99525 D16 -1.43675 0.00059 0.00000 0.11837 0.11847 -1.31829 D17 2.74711 -0.00072 0.00000 0.10627 0.10621 2.85333 D18 -1.32063 0.00095 0.00000 0.11117 0.11065 -1.20998 D19 0.67996 -0.00207 0.00000 0.07958 0.07972 0.75967 D20 -0.78438 -0.00004 0.00000 0.09307 0.09306 -0.69132 D21 -2.95768 -0.00041 0.00000 0.09834 0.09895 -2.85873 D22 1.29958 -0.00002 0.00000 0.10421 0.10451 1.40409 D23 0.99400 0.00191 0.00000 0.07165 0.06973 1.06373 D24 -1.17930 0.00154 0.00000 0.07691 0.07562 -1.10368 D25 3.07796 0.00193 0.00000 0.08279 0.08118 -3.12404 D26 2.81831 -0.00030 0.00000 0.05339 0.05338 2.87169 D27 0.64501 -0.00067 0.00000 0.05866 0.05926 0.70427 D28 -1.38091 -0.00028 0.00000 0.06453 0.06482 -1.31609 D29 1.17603 0.00207 0.00000 0.01552 0.01354 1.18958 D30 -1.78024 0.00091 0.00000 0.00513 0.00379 -1.77645 D31 2.92272 0.00093 0.00000 0.02091 0.02013 2.94285 D32 -0.03356 -0.00023 0.00000 0.01052 0.01038 -0.02318 D33 -0.58405 0.00279 0.00000 -0.00364 -0.00350 -0.58755 D34 2.74285 0.00163 0.00000 -0.01403 -0.01325 2.72960 D35 -1.30315 0.00221 0.00000 0.11803 0.11891 -1.18425 D36 0.94632 0.00273 0.00000 0.10735 0.10755 1.05388 D37 3.05723 0.00412 0.00000 0.11165 0.11171 -3.11424 D38 2.85877 0.00041 0.00000 0.12312 0.12371 2.98248 D39 -1.17494 0.00093 0.00000 0.11244 0.11235 -1.06258 D40 0.93597 0.00233 0.00000 0.11675 0.11651 1.05249 D41 0.82638 -0.00218 0.00000 0.10609 0.10666 0.93304 D42 3.07586 -0.00166 0.00000 0.09541 0.09530 -3.11202 D43 -1.09641 -0.00027 0.00000 0.09972 0.09946 -0.99695 D44 2.54410 -0.00133 0.00000 0.07569 0.07493 2.61903 D45 -1.72009 -0.00116 0.00000 0.06909 0.06870 -1.65139 D46 0.37834 -0.00107 0.00000 0.07996 0.07989 0.45824 D47 0.88664 -0.00087 0.00000 0.04144 0.04214 0.92878 D48 2.90564 -0.00070 0.00000 0.03485 0.03590 2.94154 D49 -1.27911 -0.00060 0.00000 0.04571 0.04710 -1.23202 D50 -0.93824 0.00029 0.00000 0.04787 0.04761 -0.89063 D51 1.08076 0.00046 0.00000 0.04128 0.04138 1.12214 D52 -3.10399 0.00056 0.00000 0.05215 0.05257 -3.05142 D53 0.30446 -0.00025 0.00000 -0.13252 -0.13336 0.17110 D54 -1.53032 0.00060 0.00000 -0.11202 -0.11138 -1.64170 D55 2.07338 -0.00109 0.00000 -0.09709 -0.09697 1.97641 D56 2.05097 -0.00037 0.00000 -0.11411 -0.11550 1.93548 D57 0.21619 0.00048 0.00000 -0.09361 -0.09351 0.12267 D58 -2.46330 -0.00121 0.00000 -0.07868 -0.07910 -2.54240 D59 -1.68289 0.00020 0.00000 -0.07250 -0.07351 -1.75640 D60 2.76551 0.00105 0.00000 -0.05200 -0.05153 2.71398 D61 0.08602 -0.00064 0.00000 -0.03707 -0.03712 0.04891 D62 1.04621 0.00205 0.00000 0.07233 0.07408 1.12029 D63 -2.10042 0.00278 0.00000 0.07146 0.07375 -2.02667 D64 -0.60963 0.00034 0.00000 0.06652 0.06639 -0.54324 D65 2.52693 0.00106 0.00000 0.06565 0.06606 2.59299 D66 3.07126 -0.00058 0.00000 0.03762 0.03676 3.10801 D67 -0.07537 0.00015 0.00000 0.03675 0.03643 -0.03895 D68 -1.35666 -0.00059 0.00000 0.08043 0.07826 -1.27840 D69 1.79844 -0.00071 0.00000 0.07171 0.06923 1.86767 D70 3.05849 0.00108 0.00000 0.03411 0.03498 3.09346 D71 -0.06960 0.00097 0.00000 0.02540 0.02595 -0.04365 D72 0.34545 -0.00040 0.00000 0.05210 0.05245 0.39789 D73 -2.78264 -0.00051 0.00000 0.04338 0.04342 -2.73922 D74 0.27983 -0.00090 0.00000 -0.12016 -0.12063 0.15919 D75 2.46443 -0.00108 0.00000 -0.13143 -0.13210 2.33233 D76 -1.78286 -0.00085 0.00000 -0.13339 -0.13373 -1.91659 D77 -1.88447 -0.00045 0.00000 -0.11845 -0.11827 -2.00274 D78 0.30013 -0.00063 0.00000 -0.12972 -0.12973 0.17039 D79 2.33602 -0.00040 0.00000 -0.13168 -0.13137 2.20466 D80 2.37551 -0.00061 0.00000 -0.11768 -0.11782 2.25768 D81 -1.72308 -0.00079 0.00000 -0.12895 -0.12929 -1.85237 D82 0.31282 -0.00056 0.00000 -0.13091 -0.13092 0.18190 D83 0.03153 0.00066 0.00000 -0.02047 -0.01994 0.01159 D84 -3.11405 0.00124 0.00000 -0.02114 -0.02019 -3.13424 D85 0.02113 -0.00073 0.00000 -0.00130 -0.00228 0.01885 D86 -3.10981 -0.00083 0.00000 -0.00818 -0.00940 -3.11921 Item Value Threshold Converged? Maximum Force 0.016916 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 0.380548 0.001800 NO RMS Displacement 0.091188 0.001200 NO Predicted change in Energy=-4.350050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885142 -0.640349 -0.199471 2 6 0 0.445542 -0.958798 0.089139 3 6 0 -0.325094 1.632996 0.286555 4 6 0 -1.281999 0.692746 -0.075114 5 1 0 -1.556253 -1.380781 -0.657108 6 1 0 -2.278046 1.010132 -0.416555 7 6 0 1.239028 0.082710 -1.626204 8 1 0 0.903619 -0.755338 -2.243355 9 6 0 0.699455 1.380410 -1.639383 10 1 0 -0.191726 1.700084 -2.184441 11 1 0 -0.540904 2.712174 0.216580 12 1 0 0.838646 -1.957811 -0.158210 13 6 0 0.784786 1.269587 1.210809 14 1 0 1.697550 1.883880 0.979717 15 1 0 0.473329 1.555201 2.253977 16 6 0 1.134461 -0.214259 1.185624 17 1 0 2.247369 -0.348577 1.119871 18 1 0 0.811927 -0.683789 2.157226 19 6 0 2.686926 0.222595 -1.298765 20 6 0 1.817202 2.328865 -1.390065 21 8 0 1.922335 3.543728 -1.340124 22 8 0 3.610116 -0.557796 -1.130261 23 8 0 2.999597 1.591356 -1.173395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398366 0.000000 3 C 2.391229 2.711134 0.000000 4 C 1.396462 2.395616 1.389439 0.000000 5 H 1.099118 2.177645 3.389558 2.171048 0.000000 6 H 2.170575 3.398580 2.167105 1.099738 2.509047 7 C 2.659038 2.157953 2.916935 3.022186 3.300689 8 H 2.718520 2.385741 3.689759 3.402227 2.993047 9 C 2.944107 2.919616 2.196073 2.616483 3.698278 10 H 3.146197 3.555971 2.475501 2.579280 3.699514 11 H 3.395734 3.803334 1.102767 2.170805 4.306570 12 H 2.169989 1.101698 3.800789 3.395511 2.513445 13 C 2.902656 2.517723 1.489344 2.501588 3.999254 14 H 3.799015 3.231326 2.152789 3.377747 4.891261 15 H 3.561642 3.317753 2.124684 3.041327 4.605824 16 C 2.485727 1.493729 2.520114 2.872525 3.463578 17 H 3.411514 2.163645 3.352404 3.868952 4.323267 18 H 2.904471 2.118218 3.187431 3.355997 3.743601 19 C 3.835726 2.888905 3.684391 4.179801 4.581169 20 C 4.187650 3.857230 2.807974 3.743131 5.067435 21 O 5.166190 4.949389 3.368667 4.471701 6.067773 22 O 4.591355 3.415007 4.721527 5.158487 5.252861 23 O 4.584783 3.823673 3.631357 4.510631 5.464057 6 7 8 9 10 6 H 0.000000 7 C 3.833167 0.000000 8 H 4.071496 1.093480 0.000000 9 C 3.240051 1.405467 2.228875 0.000000 10 H 2.820316 2.230377 2.689302 1.092466 0.000000 11 H 2.513060 3.671252 4.490163 2.599363 2.628907 12 H 4.311519 2.545395 2.407902 3.654719 4.306677 13 C 3.478012 3.108642 4.005707 2.853622 3.559020 14 H 4.303297 3.200825 4.240754 2.847694 3.689856 15 H 3.872842 4.220229 5.074420 3.903837 4.490305 16 C 3.963750 2.829399 3.479073 3.273051 4.096440 17 H 4.968509 2.956973 3.644504 3.605402 4.589627 18 H 4.363674 3.883848 4.402118 4.322940 5.053735 19 C 5.103867 1.491038 2.242496 2.325209 3.354703 20 C 4.411104 2.331364 3.327919 1.486972 2.249932 21 O 4.991522 3.539406 4.509498 2.502985 2.929360 22 O 6.135000 2.505647 2.933109 3.533808 4.545693 23 O 5.363221 2.362341 3.323389 2.356331 3.349415 11 12 13 14 15 11 H 0.000000 12 H 4.883890 0.000000 13 C 2.197044 3.506167 0.000000 14 H 2.505818 4.097704 1.124231 0.000000 15 H 2.553085 4.277073 1.125513 1.797354 0.000000 16 C 3.508547 2.221118 1.524699 2.182121 2.170130 17 H 4.237759 2.491510 2.183088 2.303434 2.838624 18 H 4.138698 2.642931 2.170742 2.960368 2.266514 19 C 4.348926 3.077527 3.318477 2.988346 4.392929 20 C 2.879044 4.566249 2.992072 2.414165 3.960251 21 O 3.030240 5.730465 3.601804 2.861344 4.355620 22 O 5.453224 3.253609 4.099076 3.751226 5.075161 23 O 3.965275 4.277487 3.270068 2.533138 4.257959 16 17 18 19 20 16 C 0.000000 17 H 1.122911 0.000000 18 H 1.126276 1.802489 0.000000 19 C 2.961955 2.523737 4.034975 0.000000 20 C 3.683448 3.695067 4.761295 2.280598 0.000000 21 O 4.595935 4.615979 5.597889 3.408260 1.220426 22 O 3.407376 2.638929 4.318947 1.220526 3.408057 23 O 3.507698 3.096491 4.588597 1.409606 1.410292 21 22 23 21 O 0.000000 22 O 4.440174 0.000000 23 O 2.236079 2.234603 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 2.365903 0.360678 -0.780224 2 6 0 1.541359 1.256905 -0.092960 3 6 0 1.208024 -1.395877 0.356353 4 6 0 2.204631 -1.003445 -0.528697 5 1 0 3.009849 0.702990 -1.602547 6 1 0 2.736239 -1.747705 -1.139348 7 6 0 -0.255252 0.648930 -1.122191 8 1 0 0.087904 1.227011 -1.984609 9 6 0 -0.345893 -0.752028 -1.055574 10 1 0 0.012574 -1.455594 -1.810543 11 1 0 0.918922 -2.456364 0.445149 12 1 0 1.518634 2.318943 -0.385018 13 6 0 0.852988 -0.544521 1.525663 14 1 0 -0.231364 -0.681488 1.788942 15 1 0 1.437913 -0.914873 2.413066 16 6 0 1.155567 0.934740 1.313667 17 1 0 0.281092 1.559246 1.639575 18 1 0 2.022164 1.229711 1.969790 19 6 0 -1.342110 1.191519 -0.257592 20 6 0 -1.524124 -1.081313 -0.210334 21 8 0 -2.075884 -2.113535 0.135377 22 8 0 -1.702969 2.310471 0.070145 23 8 0 -2.091209 0.118638 0.266587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222746 0.8741458 0.6714338 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 470.0926565108 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) = -0.493102688273E-01 A.U. after 16 cycles Convg = 0.3882D-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 0.004182058 -0.002450100 0.000684162 2 6 -0.003638965 0.002033579 0.002655078 3 6 0.001703592 0.003571770 0.001946117 4 6 -0.002226057 -0.000960083 -0.001080417 5 1 0.000122274 -0.000046342 -0.000036721 6 1 -0.000184311 -0.000078666 -0.000201075 7 6 0.001326939 -0.003032434 -0.001984725 8 1 -0.000682263 -0.000467365 0.000523238 9 6 -0.000671916 0.004132441 -0.000473299 10 1 0.000152830 0.000371782 0.000547252 11 1 -0.000318537 -0.000107462 -0.001190228 12 1 0.000973481 0.000443296 0.000979767 13 6 0.000856252 -0.002594881 -0.000118049 14 1 0.000082935 -0.000042167 0.000009867 15 1 -0.000619800 -0.000049001 -0.000082927 16 6 -0.001178716 0.000271368 -0.002500064 17 1 -0.000186611 0.000158914 -0.001172985 18 1 0.000341773 -0.000174115 -0.000097054 19 6 0.000022135 -0.000353177 0.000303197 20 6 -0.000292839 -0.000697630 0.001012535 21 8 0.000059502 -0.000449296 0.000193873 22 8 -0.000275127 0.000518604 -0.000252668 23 8 0.000451369 0.000000964 0.000335123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182058 RMS 0.001386528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334399 RMS 0.000654617 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 19 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 --- -0.08607 0.00176 0.00354 0.00658 0.00848 Eigenvalues --- 0.00954 0.01147 0.01327 0.01723 0.01845 Eigenvalues --- 0.01949 0.02260 0.02473 0.02928 0.03044 Eigenvalues --- 0.03118 0.03206 0.03386 0.03620 0.03719 Eigenvalues --- 0.03890 0.03939 0.04206 0.04259 0.05054 Eigenvalues --- 0.05760 0.06116 0.06289 0.06941 0.07511 Eigenvalues --- 0.08454 0.10359 0.10791 0.10966 0.11480 Eigenvalues --- 0.12698 0.13626 0.15229 0.16422 0.19188 Eigenvalues --- 0.21609 0.24936 0.26667 0.29086 0.30680 Eigenvalues --- 0.33127 0.33213 0.38048 0.38783 0.39721 Eigenvalues --- 0.39743 0.40366 0.40496 0.40689 0.40789 Eigenvalues --- 0.42640 0.43911 0.44221 0.46560 0.51348 Eigenvalues --- 0.82035 0.96593 0.97413 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.64324 0.57049 -0.13130 0.12128 -0.11107 D60 D58 D46 D33 D65 1 0.11092 -0.11077 -0.10853 0.10283 0.09747 RFO step: Lambda0=1.758603721D-06 Lambda=-1.43672106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06843477 RMS(Int)= 0.00170091 Iteration 2 RMS(Cart)= 0.00226175 RMS(Int)= 0.00047291 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00047291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64253 -0.00312 0.00000 -0.00916 -0.00903 2.63350 R2 2.63893 0.00186 0.00000 0.00144 0.00195 2.64088 R3 2.07703 -0.00003 0.00000 0.00064 0.00064 2.07767 R4 4.07794 0.00038 0.00000 0.00804 0.00793 4.08587 R5 2.08191 -0.00027 0.00000 0.00083 0.00083 2.08274 R6 2.82274 -0.00333 0.00000 -0.01106 -0.01111 2.81163 R7 2.62566 0.00279 0.00000 0.00785 0.00820 2.63386 R8 4.14998 -0.00087 0.00000 -0.04213 -0.04218 4.10780 R9 2.08393 0.00003 0.00000 -0.00103 -0.00103 2.08290 R10 2.81445 -0.00006 0.00000 -0.00080 -0.00096 2.81350 R11 2.07820 0.00021 0.00000 -0.00036 -0.00036 2.07785 R12 2.06638 0.00027 0.00000 -0.00123 -0.00123 2.06514 R13 2.65595 0.00271 0.00000 0.00050 0.00015 2.65610 R14 2.81765 -0.00004 0.00000 -0.00200 -0.00204 2.81562 R15 2.06446 -0.00029 0.00000 -0.00052 -0.00052 2.06394 R16 2.80997 -0.00043 0.00000 0.00236 0.00234 2.81231 R17 2.12449 0.00004 0.00000 0.00018 0.00018 2.12467 R18 2.12691 0.00008 0.00000 0.00102 0.00102 2.12793 R19 2.88126 -0.00141 0.00000 -0.00804 -0.00829 2.87297 R20 2.12199 -0.00014 0.00000 0.00171 0.00171 2.12371 R21 2.12835 -0.00011 0.00000 0.00033 0.00033 2.12868 R22 2.30646 -0.00057 0.00000 0.00000 0.00000 2.30646 R23 2.66377 0.00003 0.00000 -0.00056 -0.00048 2.66329 R24 2.30627 -0.00043 0.00000 0.00005 0.00005 2.30632 R25 2.66506 0.00027 0.00000 -0.00044 -0.00036 2.66471 A1 2.05946 0.00064 0.00000 0.00094 0.00034 2.05980 A2 2.11012 -0.00044 0.00000 -0.00089 -0.00058 2.10955 A3 2.10209 -0.00018 0.00000 -0.00062 -0.00037 2.10172 A4 1.64681 0.00059 0.00000 -0.01856 -0.01899 1.62781 A5 2.09406 0.00006 0.00000 0.00596 0.00615 2.10022 A6 2.06790 0.00064 0.00000 0.01907 0.01879 2.08668 A7 1.69913 0.00000 0.00000 0.00079 0.00146 1.70059 A8 1.74502 -0.00075 0.00000 -0.00168 -0.00193 1.74309 A9 2.04006 -0.00063 0.00000 -0.01644 -0.01650 2.02356 A10 1.58599 0.00043 0.00000 0.01617 0.01585 1.60184 A11 2.10708 0.00036 0.00000 -0.00275 -0.00253 2.10455 A12 2.10556 -0.00105 0.00000 -0.00658 -0.00680 2.09877 A13 1.71955 -0.00043 0.00000 -0.01417 -0.01348 1.70607 A14 1.74011 -0.00063 0.00000 0.00092 0.00042 1.74054 A15 2.00866 0.00090 0.00000 0.00781 0.00788 2.01654 A16 2.06402 -0.00111 0.00000 -0.00397 -0.00436 2.05965 A17 2.10047 0.00045 0.00000 0.00112 0.00127 2.10174 A18 2.10514 0.00069 0.00000 0.00322 0.00342 2.10856 A19 1.53674 0.00014 0.00000 0.01704 0.01803 1.55477 A20 1.88801 -0.00028 0.00000 -0.00699 -0.00912 1.87889 A21 1.80060 -0.00020 0.00000 -0.04427 -0.04358 1.75701 A22 2.19517 0.00043 0.00000 0.00676 0.00667 2.20184 A23 2.08714 0.00018 0.00000 0.00707 0.00690 2.09404 A24 1.86318 -0.00042 0.00000 0.00281 0.00267 1.86585 A25 1.85155 -0.00018 0.00000 0.02070 0.01878 1.87033 A26 1.59412 -0.00005 0.00000 -0.02132 -0.02069 1.57343 A27 1.70145 -0.00027 0.00000 0.01011 0.01106 1.71251 A28 2.19942 0.00022 0.00000 0.00562 0.00581 2.20523 A29 1.87421 -0.00035 0.00000 -0.00339 -0.00336 1.87085 A30 2.10622 0.00037 0.00000 -0.00568 -0.00579 2.10044 A31 1.92213 -0.00031 0.00000 -0.00110 -0.00068 1.92145 A32 1.88287 -0.00007 0.00000 -0.00688 -0.00649 1.87638 A33 1.98027 0.00025 0.00000 0.00302 0.00169 1.98196 A34 1.85098 0.00018 0.00000 0.00246 0.00225 1.85322 A35 1.92003 -0.00002 0.00000 -0.00035 -0.00018 1.91985 A36 1.90259 -0.00003 0.00000 0.00277 0.00340 1.90598 A37 1.97299 0.00110 0.00000 0.00679 0.00547 1.97847 A38 1.93317 -0.00061 0.00000 -0.00701 -0.00658 1.92659 A39 1.86855 -0.00051 0.00000 0.00102 0.00136 1.86991 A40 1.92269 -0.00017 0.00000 -0.00092 -0.00072 1.92197 A41 1.90264 -0.00022 0.00000 0.00279 0.00336 1.90600 A42 1.85925 0.00037 0.00000 -0.00300 -0.00320 1.85605 A43 2.35299 0.00007 0.00000 -0.00028 -0.00020 2.35279 A44 1.90289 0.00028 0.00000 0.00099 0.00083 1.90372 A45 2.02729 -0.00035 0.00000 -0.00070 -0.00062 2.02667 A46 2.35541 -0.00001 0.00000 -0.00156 -0.00148 2.35393 A47 1.89909 0.00035 0.00000 0.00270 0.00253 1.90162 A48 2.02868 -0.00033 0.00000 -0.00113 -0.00105 2.02763 A49 1.88406 0.00015 0.00000 -0.00158 -0.00165 1.88240 D1 -1.19747 0.00007 0.00000 -0.00378 -0.00289 -1.20036 D2 -2.96158 -0.00030 0.00000 0.00535 0.00577 -2.95581 D3 0.61477 -0.00032 0.00000 -0.01240 -0.01248 0.60230 D4 1.78239 0.00021 0.00000 -0.00774 -0.00716 1.77523 D5 0.01827 -0.00016 0.00000 0.00139 0.00150 0.01977 D6 -2.68856 -0.00018 0.00000 -0.01636 -0.01674 -2.70531 D7 0.03483 -0.00003 0.00000 -0.01950 -0.01948 0.01535 D8 3.00134 0.00020 0.00000 -0.01679 -0.01706 2.98429 D9 -2.94580 -0.00015 0.00000 -0.01553 -0.01521 -2.96101 D10 0.02072 0.00009 0.00000 -0.01282 -0.01279 0.00793 D11 -1.33660 0.00043 0.00000 0.08194 0.08160 -1.25500 D12 0.88328 0.00090 0.00000 0.09433 0.09379 0.97707 D13 2.85293 0.00023 0.00000 0.07461 0.07446 2.92739 D14 0.77537 0.00062 0.00000 0.08452 0.08446 0.85983 D15 2.99525 0.00108 0.00000 0.09691 0.09665 3.09190 D16 -1.31829 0.00041 0.00000 0.07719 0.07733 -1.24096 D17 2.85333 -0.00023 0.00000 0.06714 0.06716 2.92049 D18 -1.20998 0.00024 0.00000 0.07954 0.07935 -1.13062 D19 0.75967 -0.00043 0.00000 0.05981 0.06003 0.81970 D20 -0.69132 0.00016 0.00000 0.07134 0.07133 -0.61999 D21 -2.85873 0.00004 0.00000 0.07290 0.07329 -2.78544 D22 1.40409 0.00021 0.00000 0.07956 0.07976 1.48385 D23 1.06373 0.00059 0.00000 0.05395 0.05302 1.11675 D24 -1.10368 0.00047 0.00000 0.05551 0.05498 -1.04870 D25 -3.12404 0.00064 0.00000 0.06218 0.06145 -3.06260 D26 2.87169 -0.00002 0.00000 0.04893 0.04872 2.92040 D27 0.70427 -0.00015 0.00000 0.05049 0.05068 0.75495 D28 -1.31609 0.00002 0.00000 0.05716 0.05714 -1.25895 D29 1.18958 0.00026 0.00000 0.00679 0.00592 1.19550 D30 -1.77645 0.00005 0.00000 0.00429 0.00371 -1.77274 D31 2.94285 0.00007 0.00000 -0.00031 -0.00056 2.94228 D32 -0.02318 -0.00015 0.00000 -0.00281 -0.00277 -0.02595 D33 -0.58755 0.00089 0.00000 -0.00321 -0.00317 -0.59072 D34 2.72960 0.00068 0.00000 -0.00570 -0.00537 2.72423 D35 -1.18425 0.00065 0.00000 0.08288 0.08323 -1.10101 D36 1.05388 0.00083 0.00000 0.08600 0.08613 1.14000 D37 -3.11424 0.00117 0.00000 0.07775 0.07787 -3.03637 D38 2.98248 0.00026 0.00000 0.08423 0.08446 3.06695 D39 -1.06258 0.00044 0.00000 0.08736 0.08736 -0.97522 D40 1.05249 0.00078 0.00000 0.07910 0.07910 1.13159 D41 0.93304 -0.00040 0.00000 0.07965 0.07973 1.01277 D42 -3.11202 -0.00023 0.00000 0.08278 0.08262 -3.02940 D43 -0.99695 0.00011 0.00000 0.07452 0.07437 -0.92259 D44 2.61903 -0.00037 0.00000 0.06531 0.06494 2.68397 D45 -1.65139 -0.00036 0.00000 0.06381 0.06365 -1.58774 D46 0.45824 -0.00030 0.00000 0.06441 0.06446 0.52270 D47 0.92878 -0.00024 0.00000 0.04714 0.04757 0.97634 D48 2.94154 -0.00023 0.00000 0.04564 0.04627 2.98781 D49 -1.23202 -0.00016 0.00000 0.04624 0.04708 -1.18493 D50 -0.89063 0.00032 0.00000 0.06054 0.06046 -0.83017 D51 1.12214 0.00033 0.00000 0.05904 0.05916 1.18130 D52 -3.05142 0.00040 0.00000 0.05964 0.05998 -2.99144 D53 0.17110 -0.00027 0.00000 -0.09924 -0.09950 0.07160 D54 -1.64170 -0.00017 0.00000 -0.09064 -0.09029 -1.73199 D55 1.97641 -0.00077 0.00000 -0.08117 -0.08104 1.89537 D56 1.93548 -0.00010 0.00000 -0.07910 -0.07976 1.85572 D57 0.12267 0.00000 0.00000 -0.07050 -0.07055 0.05212 D58 -2.54240 -0.00060 0.00000 -0.06103 -0.06130 -2.60370 D59 -1.75640 0.00027 0.00000 -0.04688 -0.04726 -1.80366 D60 2.71398 0.00037 0.00000 -0.03827 -0.03805 2.67593 D61 0.04891 -0.00023 0.00000 -0.02881 -0.02880 0.02011 D62 1.12029 0.00041 0.00000 0.05431 0.05538 1.17567 D63 -2.02667 0.00067 0.00000 0.05644 0.05776 -1.96892 D64 -0.54324 0.00030 0.00000 0.05828 0.05813 -0.48510 D65 2.59299 0.00057 0.00000 0.06042 0.06050 2.65349 D66 3.10801 -0.00015 0.00000 0.02844 0.02801 3.13602 D67 -0.03895 0.00012 0.00000 0.03058 0.03038 -0.00857 D68 -1.27840 -0.00004 0.00000 0.04801 0.04686 -1.23154 D69 1.86767 -0.00011 0.00000 0.04326 0.04184 1.90951 D70 3.09346 0.00034 0.00000 0.02274 0.02324 3.11670 D71 -0.04365 0.00027 0.00000 0.01798 0.01822 -0.02542 D72 0.39789 -0.00018 0.00000 0.02794 0.02808 0.42597 D73 -2.73922 -0.00025 0.00000 0.02318 0.02306 -2.71616 D74 0.15919 -0.00043 0.00000 -0.09362 -0.09364 0.06556 D75 2.33233 -0.00055 0.00000 -0.09853 -0.09880 2.23353 D76 -1.91659 -0.00033 0.00000 -0.10106 -0.10113 -2.01772 D77 -2.00274 -0.00019 0.00000 -0.09410 -0.09384 -2.09659 D78 0.17039 -0.00032 0.00000 -0.09902 -0.09901 0.07138 D79 2.20466 -0.00010 0.00000 -0.10154 -0.10133 2.10332 D80 2.25768 -0.00038 0.00000 -0.09845 -0.09840 2.15928 D81 -1.85237 -0.00051 0.00000 -0.10336 -0.10356 -1.95593 D82 0.18190 -0.00029 0.00000 -0.10588 -0.10589 0.07601 D83 0.01159 0.00007 0.00000 -0.01941 -0.01898 -0.00739 D84 -3.13424 0.00028 0.00000 -0.01772 -0.01710 3.13184 D85 0.01885 -0.00018 0.00000 0.00151 0.00106 0.01991 D86 -3.11921 -0.00024 0.00000 -0.00224 -0.00290 -3.12210 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.275462 0.001800 NO RMS Displacement 0.068453 0.001200 NO Predicted change in Energy=-9.676922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863682 -0.658343 -0.186494 2 6 0 0.469474 -0.937202 0.108487 3 6 0 -0.355221 1.636245 0.262252 4 6 0 -1.291903 0.668962 -0.097761 5 1 0 -1.516274 -1.425534 -0.627339 6 1 0 -2.288642 0.957873 -0.461148 7 6 0 1.201086 0.081989 -1.652445 8 1 0 0.810803 -0.734186 -2.265478 9 6 0 0.712056 1.399231 -1.616562 10 1 0 -0.153838 1.783338 -2.160225 11 1 0 -0.590843 2.708598 0.165113 12 1 0 0.893107 -1.929850 -0.114875 13 6 0 0.738123 1.303148 1.216340 14 1 0 1.624400 1.971225 1.036633 15 1 0 0.368640 1.543882 2.252451 16 6 0 1.166788 -0.154554 1.164381 17 1 0 2.280642 -0.225515 1.032999 18 1 0 0.932066 -0.645218 2.150808 19 6 0 2.657422 0.151987 -1.345577 20 6 0 1.866538 2.289012 -1.316187 21 8 0 2.015958 3.494140 -1.194356 22 8 0 3.554794 -0.668669 -1.241041 23 8 0 3.021230 1.498406 -1.142929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.392706 2.706732 0.000000 4 C 1.397493 2.392646 1.393779 0.000000 5 H 1.099456 2.173270 3.393215 2.172029 0.000000 6 H 2.172119 3.394554 2.172927 1.099549 2.510937 7 C 2.638252 2.162148 2.916140 2.996094 3.272233 8 H 2.670548 2.406954 3.656224 3.330044 2.928608 9 C 2.960010 2.914371 2.173753 2.618378 3.731396 10 H 3.218898 3.596792 2.435280 2.605914 3.808259 11 H 3.396227 3.797280 1.102222 2.172718 4.309925 12 H 2.169832 1.102137 3.797050 3.395348 2.514373 13 C 2.895025 2.513698 1.488838 2.500012 3.990885 14 H 3.821154 3.264086 2.151924 3.389331 4.916361 15 H 3.509539 3.280630 2.119763 3.007721 4.545715 16 C 2.490276 1.487850 2.517401 2.883807 3.467632 17 H 3.400188 2.154426 3.317828 3.852505 4.314318 18 H 2.947518 2.114313 3.229370 3.424787 3.784357 19 C 3.794508 2.843897 3.723461 4.173905 4.519312 20 C 4.173393 3.793407 2.802461 3.752982 5.071072 21 O 5.152789 4.870914 3.346038 4.486212 6.082875 22 O 4.542589 3.378244 4.781291 5.156241 5.163836 23 O 4.545204 3.742952 3.659776 4.514807 5.422564 6 7 8 9 10 6 H 0.000000 7 C 3.790061 0.000000 8 H 3.965505 1.092827 0.000000 9 C 3.245607 1.405549 2.232109 0.000000 10 H 2.850551 2.233439 2.698062 1.092190 0.000000 11 H 2.517888 3.662459 4.441300 2.566389 2.540527 12 H 4.310729 2.550778 2.462007 3.656587 4.366615 13 C 3.477713 3.152062 4.034733 2.834652 3.525248 14 H 4.310699 3.313541 4.345702 2.863389 3.662968 15 H 3.842938 4.251860 5.079053 3.886917 4.449948 16 C 3.977415 2.826948 3.496659 3.217868 4.068474 17 H 4.950883 2.910603 3.646796 3.481442 4.489863 18 H 4.445804 3.881486 4.418846 4.291999 5.065775 19 C 5.088735 1.489961 2.245334 2.326694 3.350842 20 C 4.446182 2.329559 3.339978 1.488208 2.247225 21 O 5.049735 3.537886 4.525312 2.503410 2.927074 22 O 6.115522 2.504532 2.929718 3.535306 4.539955 23 O 5.380682 2.361942 3.336251 2.359333 3.346212 11 12 13 14 15 11 H 0.000000 12 H 4.878084 0.000000 13 C 2.201481 3.499776 0.000000 14 H 2.492101 4.132693 1.124326 0.000000 15 H 2.575684 4.236286 1.126053 1.799380 0.000000 16 C 3.505059 2.205238 1.520312 2.178225 2.169245 17 H 4.196150 2.479441 2.179401 2.292670 2.876384 18 H 4.184533 2.604825 2.169556 2.926857 2.262729 19 C 4.401099 2.993574 3.401809 3.170440 4.485722 20 C 2.899831 4.493275 2.942608 2.386500 3.941332 21 O 3.043131 5.643204 3.499252 2.729451 4.289247 22 O 5.528970 3.153317 4.226159 3.985381 5.220292 23 O 4.027730 4.163982 3.288899 2.631574 4.308934 16 17 18 19 20 16 C 0.000000 17 H 1.123819 0.000000 18 H 1.126448 1.801196 0.000000 19 C 2.935276 2.437642 3.979586 0.000000 20 C 3.551603 3.465978 4.637133 2.278868 0.000000 21 O 4.426929 4.343617 5.431320 3.406514 1.220452 22 O 3.428257 2.644070 4.287644 1.220524 3.406425 23 O 3.390415 2.873158 4.450667 1.409350 1.410103 21 22 23 21 O 0.000000 22 O 4.438375 0.000000 23 O 2.235212 2.233950 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 2.333047 0.565437 -0.708407 2 6 0 1.437430 1.319928 0.047037 3 6 0 1.296484 -1.377051 0.228248 4 6 0 2.266718 -0.826831 -0.607530 5 1 0 2.961592 1.038619 -1.476412 6 1 0 2.848238 -1.462852 -1.290406 7 6 0 -0.271073 0.682756 -1.114821 8 1 0 0.082381 1.303093 -1.942180 9 6 0 -0.305182 -0.722112 -1.087397 10 1 0 0.057749 -1.393847 -1.868378 11 1 0 1.079456 -2.457333 0.200291 12 1 0 1.334403 2.402881 -0.129893 13 6 0 0.897851 -0.674416 1.478863 14 1 0 -0.152910 -0.956679 1.762303 15 1 0 1.559258 -1.055110 2.306878 16 6 0 1.024698 0.838152 1.392860 17 1 0 0.061063 1.325251 1.704486 18 1 0 1.807106 1.186598 2.124508 19 6 0 -1.386407 1.160195 -0.249914 20 6 0 -1.455953 -1.117530 -0.230582 21 8 0 -1.949704 -2.179925 0.111515 22 8 0 -1.808311 2.256104 0.082740 23 8 0 -2.074987 0.046097 0.270578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210288 0.8842792 0.6776356 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 470.9110753171 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) = -0.502026900140E-01 A.U. after 16 cycles Convg = 0.3112D-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 -0.001267727 0.000347160 0.000198061 2 6 0.000033682 -0.001998976 -0.000406353 3 6 -0.001050376 0.000696960 -0.000225025 4 6 0.000134854 -0.000408908 0.000321295 5 1 0.000028772 0.000058809 0.000043705 6 1 0.000079315 0.000018325 0.000062689 7 6 0.002000492 -0.003577463 -0.000909187 8 1 -0.000422204 -0.000085789 0.000002697 9 6 -0.000437415 0.004848645 -0.000313206 10 1 -0.000044596 -0.000084082 -0.000456340 11 1 -0.000393593 0.000153607 -0.000218025 12 1 0.000184112 -0.000215548 0.000112119 13 6 -0.000010804 0.000748924 0.000790163 14 1 0.000081726 0.000108121 0.000469036 15 1 -0.000181291 -0.000068642 -0.000001584 16 6 0.000748255 -0.000307938 0.000981739 17 1 0.000050513 0.000075038 -0.000159721 18 1 0.000212606 0.000052584 0.000155951 19 6 0.000111396 -0.000325001 -0.000241303 20 6 0.000174064 -0.000218902 0.000094011 21 8 0.000082251 -0.000067909 -0.000058430 22 8 0.000009094 0.000085269 -0.000138846 23 8 -0.000123123 0.000165715 -0.000103446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848645 RMS 0.000881085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003794566 RMS 0.000445933 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 10 18 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 --- -0.08911 0.00177 0.00270 0.00557 0.00875 Eigenvalues --- 0.00947 0.01133 0.01324 0.01732 0.01830 Eigenvalues --- 0.01904 0.02257 0.02492 0.02915 0.03041 Eigenvalues --- 0.03109 0.03220 0.03454 0.03609 0.03728 Eigenvalues --- 0.03892 0.03923 0.04192 0.04285 0.05046 Eigenvalues --- 0.05837 0.06140 0.06289 0.06952 0.07533 Eigenvalues --- 0.08447 0.10348 0.10771 0.10958 0.11469 Eigenvalues --- 0.12644 0.13601 0.15155 0.16428 0.19269 Eigenvalues --- 0.21742 0.24936 0.26589 0.29087 0.30699 Eigenvalues --- 0.33120 0.33621 0.38108 0.38876 0.39720 Eigenvalues --- 0.39743 0.40366 0.40508 0.40691 0.40795 Eigenvalues --- 0.42654 0.43906 0.44319 0.46623 0.51522 Eigenvalues --- 0.82098 0.96591 0.97416 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 0.64376 0.56640 -0.12457 0.12094 -0.11648 D6 D46 D60 D3 D33 1 -0.11498 -0.11013 0.10464 -0.10437 0.10125 RFO step: Lambda0=4.495984596D-06 Lambda=-5.30159222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04949117 RMS(Int)= 0.00085296 Iteration 2 RMS(Cart)= 0.00112698 RMS(Int)= 0.00027172 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00027172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 0.00125 0.00000 0.00276 0.00281 2.63631 R2 2.64088 0.00040 0.00000 -0.00263 -0.00252 2.63836 R3 2.07767 -0.00008 0.00000 -0.00009 -0.00009 2.07758 R4 4.08587 0.00118 0.00000 0.00387 0.00389 4.08976 R5 2.08274 0.00024 0.00000 0.00022 0.00022 2.08295 R6 2.81163 0.00152 0.00000 0.01012 0.01020 2.82183 R7 2.63386 0.00037 0.00000 -0.00083 -0.00077 2.63309 R8 4.10780 0.00131 0.00000 0.00063 0.00053 4.10833 R9 2.08290 0.00025 0.00000 0.00035 0.00035 2.08324 R10 2.81350 0.00116 0.00000 0.00429 0.00423 2.81773 R11 2.07785 -0.00009 0.00000 0.00010 0.00010 2.07795 R12 2.06514 0.00021 0.00000 -0.00031 -0.00031 2.06484 R13 2.65610 0.00379 0.00000 0.02036 0.02017 2.67627 R14 2.81562 -0.00015 0.00000 -0.00621 -0.00627 2.80935 R15 2.06394 0.00023 0.00000 0.00060 0.00060 2.06454 R16 2.81231 -0.00016 0.00000 -0.00330 -0.00328 2.80903 R17 2.12467 0.00005 0.00000 -0.00078 -0.00078 2.12389 R18 2.12793 0.00004 0.00000 -0.00015 -0.00015 2.12778 R19 2.87297 0.00130 0.00000 0.00807 0.00810 2.88107 R20 2.12371 0.00006 0.00000 -0.00011 -0.00011 2.12360 R21 2.12868 0.00007 0.00000 -0.00092 -0.00092 2.12776 R22 2.30646 -0.00006 0.00000 0.00029 0.00029 2.30674 R23 2.66329 0.00050 0.00000 -0.00051 -0.00049 2.66279 R24 2.30632 -0.00006 0.00000 0.00014 0.00014 2.30646 R25 2.66471 0.00029 0.00000 -0.00066 -0.00059 2.66412 A1 2.05980 0.00016 0.00000 0.00134 0.00116 2.06095 A2 2.10955 -0.00007 0.00000 -0.00200 -0.00191 2.10763 A3 2.10172 -0.00009 0.00000 0.00040 0.00047 2.10218 A4 1.62781 -0.00002 0.00000 -0.00138 -0.00164 1.62617 A5 2.10022 0.00035 0.00000 0.00817 0.00821 2.10843 A6 2.08668 -0.00056 0.00000 -0.00348 -0.00348 2.08321 A7 1.70059 -0.00012 0.00000 -0.00277 -0.00236 1.69823 A8 1.74309 0.00031 0.00000 0.00162 0.00137 1.74446 A9 2.02356 0.00014 0.00000 -0.00353 -0.00353 2.02003 A10 1.60184 0.00007 0.00000 0.02506 0.02488 1.62673 A11 2.10455 0.00016 0.00000 -0.00102 -0.00110 2.10345 A12 2.09877 -0.00043 0.00000 -0.01106 -0.01107 2.08769 A13 1.70607 -0.00019 0.00000 -0.00250 -0.00203 1.70404 A14 1.74054 0.00038 0.00000 -0.00803 -0.00836 1.73217 A15 2.01654 0.00017 0.00000 0.00618 0.00619 2.02273 A16 2.05965 0.00051 0.00000 0.00580 0.00562 2.06527 A17 2.10174 -0.00020 0.00000 -0.00207 -0.00204 2.09970 A18 2.10856 -0.00029 0.00000 -0.00291 -0.00281 2.10576 A19 1.55477 -0.00008 0.00000 0.00930 0.00985 1.56462 A20 1.87889 -0.00013 0.00000 -0.00128 -0.00244 1.87645 A21 1.75701 0.00047 0.00000 -0.01711 -0.01667 1.74034 A22 2.20184 0.00003 0.00000 -0.01173 -0.01170 2.19015 A23 2.09404 0.00019 0.00000 0.01600 0.01597 2.11001 A24 1.86585 -0.00032 0.00000 0.00010 0.00017 1.86602 A25 1.87033 -0.00033 0.00000 0.00374 0.00247 1.87281 A26 1.57343 0.00001 0.00000 -0.01083 -0.01050 1.56293 A27 1.71251 0.00063 0.00000 0.03434 0.03492 1.74743 A28 2.20523 -0.00009 0.00000 -0.01280 -0.01267 2.19256 A29 1.87085 -0.00034 0.00000 -0.00535 -0.00547 1.86538 A30 2.10044 0.00033 0.00000 0.00738 0.00714 2.10758 A31 1.92145 0.00007 0.00000 0.00395 0.00407 1.92552 A32 1.87638 -0.00007 0.00000 -0.00263 -0.00244 1.87394 A33 1.98196 0.00014 0.00000 -0.00076 -0.00126 1.98069 A34 1.85322 -0.00005 0.00000 0.00026 0.00019 1.85341 A35 1.91985 -0.00007 0.00000 -0.00055 -0.00051 1.91934 A36 1.90598 -0.00003 0.00000 -0.00029 -0.00003 1.90595 A37 1.97847 -0.00001 0.00000 0.00272 0.00235 1.98082 A38 1.92659 0.00007 0.00000 -0.00258 -0.00241 1.92418 A39 1.86991 0.00003 0.00000 0.00155 0.00161 1.87152 A40 1.92197 0.00002 0.00000 -0.00091 -0.00097 1.92100 A41 1.90600 -0.00010 0.00000 -0.00100 -0.00073 1.90528 A42 1.85605 -0.00001 0.00000 0.00014 0.00009 1.85613 A43 2.35279 0.00011 0.00000 0.00078 0.00085 2.35364 A44 1.90372 -0.00012 0.00000 0.00055 0.00041 1.90413 A45 2.02667 0.00002 0.00000 -0.00133 -0.00126 2.02541 A46 2.35393 0.00012 0.00000 0.00018 0.00018 2.35411 A47 1.90162 -0.00005 0.00000 0.00271 0.00269 1.90431 A48 2.02763 -0.00006 0.00000 -0.00288 -0.00288 2.02476 A49 1.88240 0.00083 0.00000 0.00237 0.00235 1.88475 D1 -1.20036 -0.00009 0.00000 0.00374 0.00424 -1.19612 D2 -2.95581 0.00000 0.00000 0.00645 0.00664 -2.94917 D3 0.60230 0.00015 0.00000 0.00414 0.00419 0.60649 D4 1.77523 -0.00012 0.00000 0.00205 0.00233 1.77755 D5 0.01977 -0.00002 0.00000 0.00476 0.00473 0.02451 D6 -2.70531 0.00013 0.00000 0.00244 0.00228 -2.70302 D7 0.01535 -0.00009 0.00000 -0.01332 -0.01339 0.00196 D8 2.98429 -0.00001 0.00000 -0.00828 -0.00855 2.97574 D9 -2.96101 -0.00007 0.00000 -0.01140 -0.01125 -2.97226 D10 0.00793 0.00001 0.00000 -0.00636 -0.00641 0.00152 D11 -1.25500 -0.00019 0.00000 0.07012 0.07005 -1.18495 D12 0.97707 -0.00021 0.00000 0.06086 0.06079 1.03785 D13 2.92739 -0.00041 0.00000 0.05340 0.05333 2.98072 D14 0.85983 0.00015 0.00000 0.07779 0.07777 0.93760 D15 3.09190 0.00013 0.00000 0.06853 0.06850 -3.12278 D16 -1.24096 -0.00007 0.00000 0.06107 0.06105 -1.17991 D17 2.92049 0.00034 0.00000 0.07375 0.07379 2.99428 D18 -1.13062 0.00031 0.00000 0.06450 0.06452 -1.06610 D19 0.81970 0.00012 0.00000 0.05703 0.05707 0.87677 D20 -0.61999 0.00010 0.00000 0.03007 0.03000 -0.58999 D21 -2.78544 0.00003 0.00000 0.03125 0.03139 -2.75405 D22 1.48385 -0.00001 0.00000 0.03155 0.03164 1.51549 D23 1.11675 0.00011 0.00000 0.02848 0.02794 1.14469 D24 -1.04870 0.00004 0.00000 0.02965 0.02934 -1.01937 D25 -3.06260 0.00001 0.00000 0.02995 0.02958 -3.03301 D26 2.92040 0.00018 0.00000 0.02513 0.02493 2.94533 D27 0.75495 0.00011 0.00000 0.02630 0.02632 0.78127 D28 -1.25895 0.00008 0.00000 0.02660 0.02657 -1.23238 D29 1.19550 0.00025 0.00000 -0.00715 -0.00787 1.18762 D30 -1.77274 0.00016 0.00000 -0.01230 -0.01281 -1.78555 D31 2.94228 0.00010 0.00000 0.00497 0.00472 2.94700 D32 -0.02595 0.00001 0.00000 -0.00019 -0.00022 -0.02617 D33 -0.59072 -0.00016 0.00000 -0.01114 -0.01113 -0.60185 D34 2.72423 -0.00025 0.00000 -0.01629 -0.01607 2.70816 D35 -1.10101 0.00041 0.00000 0.07592 0.07600 -1.02501 D36 1.14000 0.00023 0.00000 0.05879 0.05887 1.19888 D37 -3.03637 0.00062 0.00000 0.06747 0.06744 -2.96893 D38 3.06695 0.00026 0.00000 0.07280 0.07280 3.13974 D39 -0.97522 0.00008 0.00000 0.05566 0.05567 -0.91955 D40 1.13159 0.00047 0.00000 0.06434 0.06424 1.19583 D41 1.01277 0.00004 0.00000 0.06896 0.06888 1.08165 D42 -3.02940 -0.00014 0.00000 0.05183 0.05176 -2.97764 D43 -0.92259 0.00025 0.00000 0.06051 0.06033 -0.86226 D44 2.68397 0.00025 0.00000 0.04387 0.04366 2.72764 D45 -1.58774 0.00018 0.00000 0.04479 0.04465 -1.54309 D46 0.52270 0.00019 0.00000 0.04211 0.04212 0.56483 D47 0.97634 0.00005 0.00000 0.02189 0.02215 0.99849 D48 2.98781 -0.00002 0.00000 0.02281 0.02314 3.01095 D49 -1.18493 -0.00001 0.00000 0.02014 0.02061 -1.16432 D50 -0.83017 0.00001 0.00000 0.02723 0.02718 -0.80299 D51 1.18130 -0.00005 0.00000 0.02815 0.02817 1.20947 D52 -2.99144 -0.00005 0.00000 0.02547 0.02564 -2.96581 D53 0.07160 -0.00018 0.00000 -0.07788 -0.07795 -0.00635 D54 -1.73199 0.00013 0.00000 -0.06021 -0.05990 -1.79189 D55 1.89537 0.00026 0.00000 -0.04004 -0.03998 1.85539 D56 1.85572 -0.00038 0.00000 -0.07224 -0.07252 1.78319 D57 0.05212 -0.00007 0.00000 -0.05458 -0.05447 -0.00235 D58 -2.60370 0.00006 0.00000 -0.03440 -0.03456 -2.63826 D59 -1.80366 -0.00052 0.00000 -0.05805 -0.05821 -1.86188 D60 2.67593 -0.00021 0.00000 -0.04038 -0.04016 2.63577 D61 0.02011 -0.00008 0.00000 -0.02021 -0.02025 -0.00014 D62 1.17567 0.00016 0.00000 0.02956 0.03020 1.20588 D63 -1.96892 0.00011 0.00000 0.02818 0.02903 -1.93988 D64 -0.48510 -0.00006 0.00000 0.02494 0.02491 -0.46020 D65 2.65349 -0.00012 0.00000 0.02356 0.02373 2.67723 D66 3.13602 0.00011 0.00000 0.02124 0.02091 -3.12626 D67 -0.00857 0.00005 0.00000 0.01986 0.01974 0.01117 D68 -1.23154 -0.00024 0.00000 0.02662 0.02580 -1.20574 D69 1.90951 -0.00012 0.00000 0.03016 0.02925 1.93876 D70 3.11670 -0.00004 0.00000 0.01078 0.01105 3.12775 D71 -0.02542 0.00009 0.00000 0.01432 0.01449 -0.01093 D72 0.42597 0.00021 0.00000 0.03593 0.03615 0.46212 D73 -2.71616 0.00034 0.00000 0.03947 0.03960 -2.67656 D74 0.06556 -0.00014 0.00000 -0.04904 -0.04913 0.01643 D75 2.23353 -0.00004 0.00000 -0.05113 -0.05130 2.18222 D76 -2.01772 -0.00010 0.00000 -0.05206 -0.05217 -2.06989 D77 -2.09659 -0.00027 0.00000 -0.05325 -0.05315 -2.14974 D78 0.07138 -0.00017 0.00000 -0.05533 -0.05533 0.01605 D79 2.10332 -0.00024 0.00000 -0.05626 -0.05620 2.04712 D80 2.15928 -0.00015 0.00000 -0.05308 -0.05307 2.10621 D81 -1.95593 -0.00005 0.00000 -0.05517 -0.05525 -2.01118 D82 0.07601 -0.00011 0.00000 -0.05610 -0.05612 0.01989 D83 -0.00739 0.00000 0.00000 -0.01085 -0.01064 -0.01803 D84 3.13184 -0.00004 0.00000 -0.01193 -0.01156 3.12028 D85 0.01991 -0.00003 0.00000 -0.00164 -0.00197 0.01794 D86 -3.12210 0.00006 0.00000 0.00116 0.00075 -3.12135 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.184448 0.001800 NO RMS Displacement 0.049420 0.001200 NO Predicted change in Energy=-3.036996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851622 -0.675354 -0.172420 2 6 0 0.490206 -0.927600 0.114115 3 6 0 -0.389163 1.636576 0.249798 4 6 0 -1.302199 0.644159 -0.100849 5 1 0 -1.493349 -1.460953 -0.596353 6 1 0 -2.304668 0.908785 -0.467120 7 6 0 1.185589 0.085068 -1.667663 8 1 0 0.741138 -0.702721 -2.280663 9 6 0 0.735191 1.426001 -1.598961 10 1 0 -0.110883 1.842169 -2.150806 11 1 0 -0.651126 2.701900 0.141364 12 1 0 0.937861 -1.911755 -0.100364 13 6 0 0.695078 1.328721 1.225998 14 1 0 1.560111 2.031942 1.083257 15 1 0 0.288976 1.535422 2.255645 16 6 0 1.181021 -0.114807 1.159073 17 1 0 2.293092 -0.140245 0.999427 18 1 0 0.991556 -0.614914 2.149925 19 6 0 2.646166 0.104662 -1.391192 20 6 0 1.921019 2.263797 -1.280354 21 8 0 2.113564 3.458305 -1.119847 22 8 0 3.523543 -0.742277 -1.336852 23 8 0 3.051626 1.432083 -1.148114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395075 0.000000 3 C 2.395236 2.714165 0.000000 4 C 1.396158 2.393606 1.393370 0.000000 5 H 1.099408 2.173412 3.395568 2.171073 0.000000 6 H 2.169720 3.394328 2.170902 1.099603 2.508106 7 C 2.638982 2.164206 2.926376 2.992754 3.273315 8 H 2.642409 2.418368 3.626724 3.277332 2.899094 9 C 2.994777 2.921315 2.174034 2.646993 3.782342 10 H 3.286431 3.628057 2.425409 2.656461 3.903607 11 H 3.397720 3.804819 1.102406 2.171833 4.310790 12 H 2.176266 1.102252 3.804505 3.398613 2.521905 13 C 2.892087 2.523735 1.491079 2.493644 3.986534 14 H 3.837008 3.292844 2.156534 3.394240 4.934067 15 H 3.476204 3.270034 2.119794 2.979807 4.504313 16 C 2.493737 1.493249 2.521825 2.886141 3.470717 17 H 3.398352 2.157337 3.303562 3.840835 4.316007 18 H 2.965509 2.119822 3.253625 3.451458 3.799023 19 C 3.785282 2.824833 3.775292 4.188750 4.496499 20 C 4.189710 3.765207 2.841076 3.795207 5.098973 21 O 5.174657 4.836746 3.385006 4.541498 6.122332 22 O 4.527964 3.367608 4.846201 5.170851 5.121917 23 O 4.541874 3.704349 3.719543 4.546799 5.415800 6 7 8 9 10 6 H 0.000000 7 C 3.781760 0.000000 8 H 3.893947 1.092666 0.000000 9 C 3.284710 1.416220 2.235220 0.000000 10 H 2.918681 2.236441 2.686869 1.092506 0.000000 11 H 2.513905 3.673406 4.404096 2.564863 2.506999 12 H 4.313230 2.550510 2.500834 3.664353 4.404103 13 C 3.470082 3.187561 4.052845 2.826917 3.509416 14 H 4.312966 3.390892 4.411923 2.870880 3.645189 15 H 3.812233 4.277825 5.078566 3.881890 4.435177 16 C 3.980235 2.833797 3.517232 3.190549 4.056361 17 H 4.938686 2.896670 3.672048 3.410543 4.430917 18 H 4.476124 3.886078 4.438528 4.276120 5.074339 19 C 5.100126 1.486643 2.252146 2.332581 3.346231 20 C 4.511524 2.331893 3.345589 1.486473 2.250352 21 O 5.142653 3.541181 4.532679 2.501943 2.936483 22 O 6.119681 2.501992 2.938388 3.541898 4.533314 23 O 5.424710 2.359337 3.343413 2.359909 3.342906 11 12 13 14 15 11 H 0.000000 12 H 4.885604 0.000000 13 C 2.207785 3.509825 0.000000 14 H 2.495111 4.164241 1.123912 0.000000 15 H 2.591264 4.225502 1.125974 1.799114 0.000000 16 C 3.510888 2.207789 1.524596 2.181282 2.172895 17 H 4.181206 2.486854 2.182394 2.294054 2.898694 18 H 4.211173 2.597784 2.172386 2.909791 2.264673 19 C 4.468390 2.941170 3.486366 3.319160 4.571963 20 C 2.971388 4.449069 2.942634 2.402222 3.961993 21 O 3.131503 5.590990 3.471342 2.682255 4.291916 22 O 5.610289 3.095535 4.342516 4.172324 5.343817 23 O 4.121354 4.092315 3.346701 2.750176 4.385030 16 17 18 19 20 16 C 0.000000 17 H 1.123760 0.000000 18 H 1.125963 1.800820 0.000000 19 C 2.949350 2.428930 3.974297 0.000000 20 C 3.486568 3.333955 4.573587 2.280348 0.000000 21 O 4.339382 4.180085 5.342417 3.406496 1.220526 22 O 3.480053 2.708256 4.311008 1.220676 3.407016 23 O 3.348902 2.767584 4.394445 1.409089 1.409789 21 22 23 21 O 0.000000 22 O 4.436217 0.000000 23 O 2.233010 2.232974 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 2.309674 0.706369 -0.659097 2 6 0 1.365021 1.357152 0.134846 3 6 0 1.381158 -1.356953 0.126851 4 6 0 2.317062 -0.689768 -0.660821 5 1 0 2.919616 1.267599 -1.381377 6 1 0 2.934986 -1.240458 -1.384724 7 6 0 -0.292935 0.708571 -1.095728 8 1 0 0.069648 1.344031 -1.907295 9 6 0 -0.293516 -0.707647 -1.098012 10 1 0 0.065963 -1.342834 -1.910959 11 1 0 1.230100 -2.443459 0.017370 12 1 0 1.196318 2.441991 0.036739 13 6 0 0.964669 -0.769936 1.432709 14 1 0 -0.049692 -1.153804 1.727487 15 1 0 1.682219 -1.146306 2.214557 16 6 0 0.967343 0.754630 1.441984 17 1 0 -0.040022 1.140035 1.757441 18 1 0 1.701807 1.118282 2.214067 19 6 0 -1.426861 1.140192 -0.236645 20 6 0 -1.427767 -1.140153 -0.240099 21 8 0 -1.892328 -2.218063 0.094534 22 8 0 -1.890472 2.218151 0.099685 23 8 0 -2.078955 -0.000064 0.273375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209699 0.8785143 0.6734576 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 470.3650578663 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) = -0.503407807250E-01 A.U. after 15 cycles Convg = 0.8772D-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 0.000102984 0.000290334 -0.000215721 2 6 0.002158501 0.002221698 0.001253304 3 6 0.003233271 0.000496652 0.000264264 4 6 -0.001261052 -0.001169899 -0.001010060 5 1 -0.000060856 -0.000004338 -0.000031536 6 1 -0.000122450 -0.000017985 -0.000052506 7 6 -0.003437672 0.004260530 0.001200227 8 1 0.000658836 -0.000046651 -0.000191286 9 6 0.000029255 -0.005329857 0.000598485 10 1 0.000262045 0.000238500 0.000111715 11 1 0.000111503 -0.000193088 0.000016007 12 1 -0.000444641 -0.000018744 0.000093253 13 6 -0.000046534 -0.001449046 -0.000416230 14 1 -0.000082292 -0.000002939 -0.000010882 15 1 -0.000067312 -0.000247337 -0.000013724 16 6 -0.001593995 0.000355526 -0.001388196 17 1 -0.000140741 0.000156648 -0.000202986 18 1 -0.000000936 0.000115056 -0.000041397 19 6 0.000453526 -0.000317141 -0.000127624 20 6 0.000105826 0.000201647 -0.000049064 21 8 0.000001694 0.000318644 0.000048377 22 8 -0.000066597 -0.000101904 0.000100480 23 8 0.000207636 0.000243693 0.000065101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329857 RMS 0.001172011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003909936 RMS 0.000492268 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 10 18 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 --- -0.09035 -0.00146 0.00212 0.00497 0.00892 Eigenvalues --- 0.00944 0.01115 0.01328 0.01736 0.01829 Eigenvalues --- 0.01940 0.02245 0.02499 0.02900 0.03041 Eigenvalues --- 0.03107 0.03226 0.03464 0.03609 0.03714 Eigenvalues --- 0.03896 0.03937 0.04190 0.04374 0.05059 Eigenvalues --- 0.05843 0.06126 0.06286 0.06951 0.07545 Eigenvalues --- 0.08507 0.10324 0.10770 0.10966 0.11485 Eigenvalues --- 0.12638 0.13603 0.15138 0.16430 0.19449 Eigenvalues --- 0.21833 0.24943 0.26526 0.29301 0.30701 Eigenvalues --- 0.33110 0.33672 0.38146 0.38919 0.39720 Eigenvalues --- 0.39743 0.40366 0.40513 0.40695 0.40811 Eigenvalues --- 0.42656 0.43899 0.44384 0.46623 0.51745 Eigenvalues --- 0.82139 0.96591 0.97416 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D46 1 0.64368 0.56162 0.12308 -0.12010 -0.11712 D6 D58 D60 D33 D3 1 -0.11410 -0.11322 0.11222 0.10547 -0.10177 RFO step: Lambda0=1.389111548D-05 Lambda=-1.70343849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06280695 RMS(Int)= 0.00235028 Iteration 2 RMS(Cart)= 0.00277088 RMS(Int)= 0.00055448 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00055447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63631 -0.00018 0.00000 -0.00061 -0.00050 2.63581 R2 2.63836 -0.00120 0.00000 0.01021 0.01063 2.64898 R3 2.07758 0.00005 0.00000 0.00053 0.00053 2.07811 R4 4.08976 -0.00094 0.00000 0.04126 0.04103 4.13079 R5 2.08295 -0.00018 0.00000 0.00018 0.00018 2.08314 R6 2.82183 -0.00214 0.00000 -0.02950 -0.02975 2.79208 R7 2.63309 0.00113 0.00000 0.00748 0.00776 2.64085 R8 4.10833 -0.00133 0.00000 -0.01288 -0.01268 4.09564 R9 2.08324 -0.00021 0.00000 -0.00098 -0.00098 2.08226 R10 2.81773 -0.00104 0.00000 -0.01146 -0.01152 2.80621 R11 2.07795 0.00012 0.00000 -0.00076 -0.00076 2.07719 R12 2.06484 -0.00013 0.00000 -0.00054 -0.00054 2.06430 R13 2.67627 -0.00391 0.00000 -0.05386 -0.05401 2.62225 R14 2.80935 0.00064 0.00000 0.01034 0.01049 2.81983 R15 2.06454 -0.00017 0.00000 0.00137 0.00137 2.06591 R16 2.80903 0.00062 0.00000 0.01114 0.01092 2.81995 R17 2.12389 -0.00006 0.00000 0.00160 0.00160 2.12548 R18 2.12778 -0.00003 0.00000 0.00308 0.00308 2.13086 R19 2.88107 -0.00187 0.00000 -0.01960 -0.01996 2.86111 R20 2.12360 -0.00011 0.00000 0.00332 0.00332 2.12692 R21 2.12776 -0.00009 0.00000 0.00222 0.00222 2.12998 R22 2.30674 0.00003 0.00000 -0.00115 -0.00115 2.30560 R23 2.66279 -0.00017 0.00000 0.00575 0.00595 2.66875 R24 2.30646 0.00032 0.00000 0.00062 0.00062 2.30708 R25 2.66412 -0.00035 0.00000 -0.00038 -0.00040 2.66371 A1 2.06095 -0.00011 0.00000 -0.00245 -0.00341 2.05754 A2 2.10763 0.00010 0.00000 0.00250 0.00289 2.11052 A3 2.10218 0.00001 0.00000 -0.00280 -0.00240 2.09979 A4 1.62617 -0.00024 0.00000 -0.02817 -0.02777 1.59840 A5 2.10843 -0.00054 0.00000 -0.00820 -0.00794 2.10049 A6 2.08321 0.00053 0.00000 0.03426 0.03317 2.11637 A7 1.69823 0.00025 0.00000 0.01543 0.01548 1.71371 A8 1.74446 -0.00006 0.00000 -0.01164 -0.01172 1.73274 A9 2.02003 0.00003 0.00000 -0.01597 -0.01543 2.00460 A10 1.62673 -0.00020 0.00000 -0.02199 -0.02166 1.60506 A11 2.10345 -0.00031 0.00000 0.00497 0.00503 2.10848 A12 2.08769 0.00029 0.00000 -0.00325 -0.00397 2.08373 A13 1.70404 0.00012 0.00000 -0.01198 -0.01196 1.69208 A14 1.73217 -0.00001 0.00000 0.03674 0.03643 1.76860 A15 2.02273 0.00005 0.00000 -0.00240 -0.00175 2.02098 A16 2.06527 -0.00077 0.00000 -0.01607 -0.01683 2.04844 A17 2.09970 0.00034 0.00000 0.00520 0.00555 2.10525 A18 2.10576 0.00043 0.00000 0.00877 0.00909 2.11485 A19 1.56462 0.00011 0.00000 0.02191 0.02221 1.58683 A20 1.87645 0.00024 0.00000 -0.02624 -0.02689 1.84956 A21 1.74034 -0.00044 0.00000 -0.01152 -0.01112 1.72923 A22 2.19015 0.00018 0.00000 0.02038 0.02100 2.21114 A23 2.11001 -0.00049 0.00000 -0.02170 -0.02170 2.08831 A24 1.86602 0.00030 0.00000 0.00666 0.00604 1.87205 A25 1.87281 0.00022 0.00000 0.03006 0.02963 1.90244 A26 1.56293 0.00005 0.00000 0.00044 -0.00002 1.56291 A27 1.74743 -0.00044 0.00000 -0.03872 -0.03858 1.70885 A28 2.19256 0.00014 0.00000 0.01025 0.01048 2.20303 A29 1.86538 0.00035 0.00000 0.00979 0.00970 1.87508 A30 2.10758 -0.00045 0.00000 -0.01838 -0.01852 2.08906 A31 1.92552 -0.00004 0.00000 -0.00020 0.00100 1.92651 A32 1.87394 0.00014 0.00000 -0.00974 -0.00900 1.86494 A33 1.98069 -0.00015 0.00000 -0.00079 -0.00399 1.97671 A34 1.85341 0.00004 0.00000 0.00344 0.00295 1.85636 A35 1.91934 0.00000 0.00000 0.00771 0.00867 1.92801 A36 1.90595 0.00002 0.00000 -0.00058 0.00028 1.90623 A37 1.98082 0.00028 0.00000 0.00448 0.00106 1.98188 A38 1.92418 -0.00007 0.00000 -0.00359 -0.00268 1.92150 A39 1.87152 -0.00006 0.00000 0.00817 0.00933 1.88084 A40 1.92100 -0.00023 0.00000 -0.00080 0.00034 1.92134 A41 1.90528 -0.00004 0.00000 0.00081 0.00164 1.90692 A42 1.85613 0.00012 0.00000 -0.00974 -0.01025 1.84588 A43 2.35364 -0.00016 0.00000 0.00101 0.00105 2.35469 A44 1.90413 0.00010 0.00000 -0.00509 -0.00523 1.89890 A45 2.02541 0.00006 0.00000 0.00412 0.00417 2.02958 A46 2.35411 -0.00012 0.00000 -0.00005 0.00007 2.35418 A47 1.90431 0.00013 0.00000 -0.00546 -0.00633 1.89798 A48 2.02476 -0.00001 0.00000 0.00560 0.00572 2.03048 A49 1.88475 -0.00088 0.00000 -0.00495 -0.00538 1.87937 D1 -1.19612 0.00008 0.00000 -0.01499 -0.01434 -1.21046 D2 -2.94917 0.00003 0.00000 -0.01441 -0.01437 -2.96354 D3 0.60649 -0.00002 0.00000 -0.03868 -0.03922 0.56726 D4 1.77755 0.00006 0.00000 -0.03375 -0.03317 1.74439 D5 0.02451 0.00000 0.00000 -0.03316 -0.03321 -0.00870 D6 -2.70302 -0.00005 0.00000 -0.05744 -0.05805 -2.76108 D7 0.00196 -0.00002 0.00000 -0.01335 -0.01342 -0.01146 D8 2.97574 0.00002 0.00000 -0.02655 -0.02652 2.94922 D9 -2.97226 0.00000 0.00000 0.00482 0.00476 -2.96750 D10 0.00152 0.00004 0.00000 -0.00839 -0.00834 -0.00683 D11 -1.18495 0.00027 0.00000 0.02303 0.02289 -1.16206 D12 1.03785 0.00056 0.00000 0.04741 0.04747 1.08532 D13 2.98072 0.00079 0.00000 0.04196 0.04182 3.02254 D14 0.93760 -0.00029 0.00000 0.01170 0.01173 0.94932 D15 -3.12278 0.00001 0.00000 0.03608 0.03630 -3.08648 D16 -1.17991 0.00023 0.00000 0.03062 0.03065 -1.14926 D17 2.99428 -0.00021 0.00000 -0.00361 -0.00314 2.99114 D18 -1.06610 0.00009 0.00000 0.02077 0.02143 -1.04467 D19 0.87677 0.00031 0.00000 0.01532 0.01578 0.89255 D20 -0.58999 -0.00009 0.00000 0.12166 0.12205 -0.46794 D21 -2.75405 0.00006 0.00000 0.12220 0.12289 -2.63116 D22 1.51549 -0.00001 0.00000 0.13107 0.13128 1.64676 D23 1.14469 -0.00027 0.00000 0.09075 0.09044 1.23514 D24 -1.01937 -0.00011 0.00000 0.09129 0.09128 -0.92809 D25 -3.03301 -0.00019 0.00000 0.10016 0.09966 -2.93335 D26 2.94533 0.00000 0.00000 0.09755 0.09754 3.04287 D27 0.78127 0.00015 0.00000 0.09808 0.09838 0.87965 D28 -1.23238 0.00008 0.00000 0.10696 0.10677 -1.12561 D29 1.18762 0.00006 0.00000 0.01542 0.01538 1.20300 D30 -1.78555 0.00003 0.00000 0.02904 0.02893 -1.75661 D31 2.94700 0.00002 0.00000 -0.01122 -0.01110 2.93589 D32 -0.02617 -0.00001 0.00000 0.00240 0.00245 -0.02372 D33 -0.60185 0.00013 0.00000 -0.01370 -0.01344 -0.61529 D34 2.70816 0.00010 0.00000 -0.00008 0.00011 2.70828 D35 -1.02501 -0.00045 0.00000 0.00854 0.00846 -1.01656 D36 1.19888 -0.00022 0.00000 0.02657 0.02706 1.22593 D37 -2.96893 -0.00072 0.00000 0.00407 0.00497 -2.96396 D38 3.13974 -0.00011 0.00000 0.00944 0.00875 -3.13470 D39 -0.91955 0.00011 0.00000 0.02747 0.02734 -0.89221 D40 1.19583 -0.00039 0.00000 0.00497 0.00526 1.20109 D41 1.08165 -0.00020 0.00000 0.00626 0.00505 1.08670 D42 -2.97764 0.00003 0.00000 0.02428 0.02365 -2.95399 D43 -0.86226 -0.00047 0.00000 0.00179 0.00156 -0.86070 D44 2.72764 -0.00003 0.00000 0.11459 0.11434 2.84198 D45 -1.54309 0.00008 0.00000 0.11314 0.11335 -1.42974 D46 0.56483 0.00011 0.00000 0.10517 0.10510 0.66993 D47 0.99849 0.00014 0.00000 0.11923 0.11910 1.11760 D48 3.01095 0.00025 0.00000 0.11777 0.11811 3.12906 D49 -1.16432 0.00028 0.00000 0.10981 0.10986 -1.05446 D50 -0.80299 -0.00001 0.00000 0.11391 0.11370 -0.68929 D51 1.20947 0.00010 0.00000 0.11246 0.11271 1.32217 D52 -2.96581 0.00013 0.00000 0.10449 0.10446 -2.86135 D53 -0.00635 -0.00001 0.00000 -0.03491 -0.03477 -0.04112 D54 -1.79189 -0.00032 0.00000 -0.06445 -0.06436 -1.85626 D55 1.85539 -0.00027 0.00000 -0.06206 -0.06197 1.79341 D56 1.78319 0.00041 0.00000 -0.01719 -0.01728 1.76592 D57 -0.00235 0.00010 0.00000 -0.04673 -0.04687 -0.04922 D58 -2.63826 0.00015 0.00000 -0.04434 -0.04448 -2.68273 D59 -1.86188 0.00026 0.00000 -0.01398 -0.01387 -1.87574 D60 2.63577 -0.00004 0.00000 -0.04352 -0.04346 2.59231 D61 -0.00014 0.00001 0.00000 -0.04113 -0.04107 -0.04121 D62 1.20588 -0.00021 0.00000 0.02651 0.02704 1.23292 D63 -1.93988 -0.00017 0.00000 0.03802 0.03847 -1.90141 D64 -0.46020 0.00005 0.00000 0.01258 0.01247 -0.44773 D65 2.67723 0.00009 0.00000 0.02408 0.02389 2.70112 D66 -3.12626 -0.00003 0.00000 -0.00459 -0.00476 -3.13102 D67 0.01117 0.00001 0.00000 0.00692 0.00667 0.01784 D68 -1.20574 0.00017 0.00000 0.12413 0.12371 -1.08203 D69 1.93876 0.00016 0.00000 0.08303 0.08250 2.02126 D70 3.12775 0.00000 0.00000 0.10367 0.10395 -3.05148 D71 -0.01093 -0.00002 0.00000 0.06257 0.06274 0.05181 D72 0.46212 -0.00015 0.00000 0.09647 0.09676 0.55888 D73 -2.67656 -0.00017 0.00000 0.05537 0.05555 -2.62101 D74 0.01643 -0.00009 0.00000 -0.14735 -0.14696 -0.13053 D75 2.18222 -0.00016 0.00000 -0.14940 -0.14944 2.03279 D76 -2.06989 -0.00017 0.00000 -0.16115 -0.16066 -2.23055 D77 -2.14974 0.00007 0.00000 -0.15245 -0.15203 -2.30177 D78 0.01605 0.00000 0.00000 -0.15451 -0.15451 -0.13846 D79 2.04712 -0.00001 0.00000 -0.16626 -0.16573 1.88140 D80 2.10621 0.00001 0.00000 -0.16063 -0.16071 1.94550 D81 -2.01118 -0.00006 0.00000 -0.16269 -0.16319 -2.17438 D82 0.01989 -0.00007 0.00000 -0.17444 -0.17441 -0.15452 D83 -0.01803 -0.00001 0.00000 0.03246 0.03282 0.01479 D84 3.12028 0.00002 0.00000 0.04154 0.04185 -3.12106 D85 0.01794 0.00001 0.00000 -0.05835 -0.05802 -0.04007 D86 -3.12135 0.00000 0.00000 -0.09076 -0.09059 3.07125 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.299980 0.001800 NO RMS Displacement 0.062898 0.001200 NO Predicted change in Energy=-9.711003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843038 -0.663461 -0.162221 2 6 0 0.495258 -0.900802 0.151035 3 6 0 -0.380247 1.648276 0.238608 4 6 0 -1.300218 0.661148 -0.124954 5 1 0 -1.470954 -1.455285 -0.595866 6 1 0 -2.286125 0.924874 -0.533213 7 6 0 1.161492 0.071702 -1.689782 8 1 0 0.710308 -0.720050 -2.292155 9 6 0 0.736793 1.389735 -1.600593 10 1 0 -0.089683 1.841163 -2.155846 11 1 0 -0.615250 2.716216 0.102849 12 1 0 0.941062 -1.893398 -0.025564 13 6 0 0.656607 1.339029 1.255699 14 1 0 1.487210 2.096119 1.211062 15 1 0 0.170198 1.460316 2.265739 16 6 0 1.212285 -0.064201 1.135411 17 1 0 2.308739 -0.025512 0.884260 18 1 0 1.145449 -0.577610 2.136603 19 6 0 2.632855 0.062858 -1.441487 20 6 0 1.923730 2.218377 -1.238178 21 8 0 2.101523 3.394007 -0.961104 22 8 0 3.495960 -0.798897 -1.409911 23 8 0 3.058772 1.384364 -1.183347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 2.391435 2.696660 0.000000 4 C 1.401782 2.395745 1.397478 0.000000 5 H 1.099688 2.175155 3.393829 2.174902 0.000000 6 H 2.177830 3.396672 2.179768 1.099199 2.516662 7 C 2.625271 2.185918 2.929374 2.975929 3.233900 8 H 2.636798 2.459287 3.633598 3.262926 2.859348 9 C 2.963173 2.893631 2.167321 2.618733 3.738684 10 H 3.288651 3.630734 2.419720 2.642414 3.899746 11 H 3.397700 3.783962 1.101886 2.178160 4.315304 12 H 2.171274 1.102349 3.789339 3.399841 2.516944 13 C 2.875656 2.502631 1.484984 2.488954 3.970264 14 H 3.864096 3.330040 2.152586 3.407908 4.962680 15 H 3.381134 3.186302 2.108929 2.918255 4.402601 16 C 2.503460 1.477507 2.504594 2.902985 3.483132 17 H 3.381686 2.143005 3.232504 3.809802 4.303615 18 H 3.040731 2.114163 3.299198 3.553935 3.883589 19 C 3.774373 2.834447 3.796716 4.190498 4.456577 20 C 4.137352 3.701314 2.795393 3.749410 5.043039 21 O 5.076583 4.718297 3.262832 4.442917 6.034204 22 O 4.516855 3.383955 4.871473 5.175536 5.075800 23 O 4.523318 3.684313 3.730745 4.543570 5.378397 6 7 8 9 10 6 H 0.000000 7 C 3.735187 0.000000 8 H 3.844251 1.092378 0.000000 9 C 3.239357 1.387637 2.220395 0.000000 10 H 2.880431 2.216675 2.686704 1.093232 0.000000 11 H 2.530871 3.655652 4.393298 2.547408 2.478637 12 H 4.314522 2.584536 2.562699 3.647109 4.421253 13 C 3.468632 3.246057 4.102433 2.857867 3.528134 14 H 4.318839 3.552359 4.561459 2.994580 3.726616 15 H 3.762228 4.307791 5.081349 3.908265 4.445560 16 C 4.000181 2.828915 3.525666 3.134603 4.019689 17 H 4.901555 2.819808 3.623116 3.263194 4.298738 18 H 4.600118 3.881119 4.452363 4.243122 5.079482 19 C 5.075864 1.492192 2.243383 2.319691 3.329398 20 C 4.460158 2.322320 3.349271 1.492251 2.244602 21 O 5.052838 3.528787 4.542316 2.507696 2.939408 22 O 6.096925 2.507192 2.923085 3.526964 4.514773 23 O 5.403863 2.362039 3.342648 2.359175 3.326738 11 12 13 14 15 11 H 0.000000 12 H 4.866943 0.000000 13 C 2.200756 3.488714 0.000000 14 H 2.456215 4.212335 1.124757 0.000000 15 H 2.621509 4.134210 1.127602 1.803083 0.000000 16 C 3.483788 2.183434 1.514034 2.179056 2.165119 17 H 4.083795 2.487432 2.174736 2.298484 2.947800 18 H 4.252706 2.539299 2.165286 2.849957 2.262948 19 C 4.469392 2.948548 3.578963 3.533082 4.664878 20 C 2.914209 4.398041 2.932282 2.490839 3.990860 21 O 2.995372 5.493501 3.350363 2.603882 4.228675 22 O 5.616627 3.105133 4.442761 4.391548 5.447489 23 O 4.114191 4.070489 3.423652 2.951203 4.499536 16 17 18 19 20 16 C 0.000000 17 H 1.125516 0.000000 18 H 1.127139 1.796224 0.000000 19 C 2.945261 2.349884 3.927506 0.000000 20 C 3.369012 3.112558 4.451114 2.278258 0.000000 21 O 4.140690 3.891197 5.126754 3.407291 1.220854 22 O 3.497658 2.696448 4.260473 1.220069 3.406662 23 O 3.299165 2.612527 4.304906 1.412239 1.409576 21 22 23 21 O 0.000000 22 O 4.441432 0.000000 23 O 2.237047 2.238100 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 2.232166 0.898965 -0.602851 2 6 0 1.253727 1.410202 0.249668 3 6 0 1.460566 -1.270542 0.042776 4 6 0 2.338063 -0.493997 -0.718750 5 1 0 2.779134 1.556540 -1.294034 6 1 0 2.962051 -0.944716 -1.503435 7 6 0 -0.343749 0.742924 -1.084891 8 1 0 -0.023374 1.452007 -1.851607 9 6 0 -0.242412 -0.639901 -1.140203 10 1 0 0.135612 -1.226843 -1.981484 11 1 0 1.358275 -2.351958 -0.142231 12 1 0 1.020558 2.487607 0.247241 13 6 0 1.063696 -0.806165 1.396299 14 1 0 0.142918 -1.351151 1.743051 15 1 0 1.892872 -1.103693 2.100166 16 6 0 0.854589 0.691178 1.477153 17 1 0 -0.219100 0.918585 1.726678 18 1 0 1.461875 1.105764 2.331417 19 6 0 -1.519498 1.066673 -0.224986 20 6 0 -1.316430 -1.202070 -0.269995 21 8 0 -1.627198 -2.323431 0.099408 22 8 0 -2.058201 2.096800 0.145428 23 8 0 -2.088992 -0.139088 0.240028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212655 0.8891910 0.6827300 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 471.3777757178 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) = -0.489351863837E-01 A.U. after 15 cycles Convg = 0.6876D-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 0.003099655 0.001604074 0.001336506 2 6 -0.008796490 -0.009045333 -0.004684775 3 6 -0.010146962 -0.001649109 -0.000856412 4 6 0.005359564 0.001579490 0.000870046 5 1 0.000241568 0.000067747 0.000879502 6 1 0.000425955 -0.000088418 0.000356927 7 6 0.010119832 -0.017018201 -0.004526675 8 1 -0.000924893 -0.000845734 0.000929314 9 6 -0.003169547 0.021769325 -0.002856940 10 1 -0.001238908 0.000170077 0.000917507 11 1 -0.000777385 0.000173997 -0.000012223 12 1 -0.000387163 -0.000791599 -0.001747552 13 6 0.000571469 0.004664008 0.002494522 14 1 0.000018552 -0.000610692 -0.000431724 15 1 0.000496235 0.000362291 0.000026049 16 6 0.005718574 0.000512239 0.006175527 17 1 0.000239868 -0.000045283 0.001025169 18 1 -0.000358674 0.000055875 0.000073190 19 6 -0.000476810 0.000675289 0.000962190 20 6 0.000267937 -0.000036947 0.001514254 21 8 0.000462988 -0.000806936 -0.002253755 22 8 -0.000041281 0.000653022 -0.000628649 23 8 -0.000704084 -0.001349183 0.000438003 ------------------------------------------------------------------- Cartesian Forces: Max 0.021769325 RMS 0.004445210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016918118 RMS 0.001963812 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 --- -0.09047 -0.00086 0.00221 0.00541 0.00898 Eigenvalues --- 0.00946 0.01121 0.01327 0.01751 0.01829 Eigenvalues --- 0.01944 0.02249 0.02503 0.02900 0.03045 Eigenvalues --- 0.03093 0.03220 0.03458 0.03604 0.03729 Eigenvalues --- 0.03895 0.03934 0.04180 0.04388 0.05032 Eigenvalues --- 0.05845 0.06167 0.06271 0.06956 0.07571 Eigenvalues --- 0.08520 0.10256 0.10734 0.10914 0.11469 Eigenvalues --- 0.12532 0.13550 0.14968 0.16433 0.19873 Eigenvalues --- 0.21828 0.25013 0.26285 0.29858 0.30675 Eigenvalues --- 0.33203 0.33622 0.38126 0.38906 0.39719 Eigenvalues --- 0.39742 0.40367 0.40515 0.40711 0.40810 Eigenvalues --- 0.42651 0.43873 0.44341 0.46585 0.51872 Eigenvalues --- 0.82015 0.96601 0.97415 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 -0.64354 -0.56173 -0.12205 0.12083 0.11780 D58 D46 D60 D3 D33 1 0.11699 0.11235 -0.11091 0.10407 -0.10366 RFO step: Lambda0=6.765533727D-05 Lambda=-3.12783964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07488880 RMS(Int)= 0.00329669 Iteration 2 RMS(Cart)= 0.00384879 RMS(Int)= 0.00073772 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00073769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00283 0.00000 -0.01953 -0.01956 2.61625 R2 2.64898 0.00220 0.00000 -0.00832 -0.00834 2.64064 R3 2.07811 -0.00053 0.00000 0.00227 0.00227 2.08038 R4 4.13079 0.00281 0.00000 0.02049 0.02087 4.15166 R5 2.08314 0.00084 0.00000 0.00041 0.00041 2.08354 R6 2.79208 0.00925 0.00000 0.05646 0.05657 2.84866 R7 2.64085 -0.00373 0.00000 -0.02904 -0.02898 2.61187 R8 4.09564 0.00354 0.00000 -0.01842 -0.01864 4.07700 R9 2.08226 0.00034 0.00000 -0.00025 -0.00025 2.08201 R10 2.80621 0.00398 0.00000 0.02301 0.02283 2.82905 R11 2.07719 -0.00054 0.00000 0.00120 0.00120 2.07838 R12 2.06430 0.00048 0.00000 -0.00270 -0.00270 2.06160 R13 2.62225 0.01692 0.00000 0.08914 0.08916 2.71141 R14 2.81983 -0.00159 0.00000 -0.02365 -0.02378 2.79605 R15 2.06591 0.00054 0.00000 -0.00213 -0.00213 2.06378 R16 2.81995 -0.00096 0.00000 -0.01137 -0.01129 2.80866 R17 2.12548 -0.00038 0.00000 -0.00611 -0.00611 2.11937 R18 2.13086 -0.00015 0.00000 -0.00060 -0.00060 2.13026 R19 2.86111 0.00505 0.00000 0.03861 0.03833 2.89944 R20 2.12692 0.00000 0.00000 -0.00260 -0.00260 2.12432 R21 2.12998 0.00006 0.00000 -0.00578 -0.00578 2.12421 R22 2.30560 -0.00051 0.00000 0.00163 0.00163 2.30723 R23 2.66875 0.00067 0.00000 -0.00407 -0.00405 2.66469 R24 2.30708 -0.00122 0.00000 -0.00045 -0.00045 2.30663 R25 2.66371 0.00181 0.00000 -0.00057 -0.00042 2.66329 A1 2.05754 0.00173 0.00000 0.03045 0.02947 2.08701 A2 2.11052 -0.00107 0.00000 -0.01546 -0.01514 2.09538 A3 2.09979 -0.00058 0.00000 -0.01608 -0.01544 2.08434 A4 1.59840 -0.00038 0.00000 0.00518 0.00437 1.60277 A5 2.10049 0.00124 0.00000 -0.02246 -0.02236 2.07813 A6 2.11637 -0.00230 0.00000 -0.02342 -0.02396 2.09242 A7 1.71371 -0.00093 0.00000 0.00244 0.00364 1.71736 A8 1.73274 0.00137 0.00000 -0.02630 -0.02706 1.70568 A9 2.00460 0.00103 0.00000 0.05162 0.05211 2.05671 A10 1.60506 -0.00044 0.00000 0.02637 0.02707 1.63213 A11 2.10848 0.00142 0.00000 0.02907 0.02926 2.13774 A12 2.08373 -0.00148 0.00000 -0.04361 -0.04440 2.03933 A13 1.69208 -0.00082 0.00000 -0.03108 -0.03036 1.66172 A14 1.76860 0.00167 0.00000 0.01545 0.01447 1.78307 A15 2.02098 -0.00007 0.00000 0.01045 0.01119 2.03217 A16 2.04844 0.00253 0.00000 0.01434 0.01341 2.06185 A17 2.10525 -0.00114 0.00000 -0.00974 -0.00947 2.09578 A18 2.11485 -0.00127 0.00000 -0.00179 -0.00126 2.11359 A19 1.58683 -0.00101 0.00000 -0.00380 -0.00286 1.58397 A20 1.84956 -0.00064 0.00000 0.00379 0.00205 1.85162 A21 1.72923 0.00208 0.00000 -0.02409 -0.02347 1.70575 A22 2.21114 0.00008 0.00000 -0.00429 -0.00418 2.20696 A23 2.08831 0.00115 0.00000 0.02255 0.02237 2.11068 A24 1.87205 -0.00124 0.00000 -0.00619 -0.00628 1.86578 A25 1.90244 -0.00183 0.00000 -0.01023 -0.01203 1.89041 A26 1.56291 -0.00018 0.00000 -0.01803 -0.01795 1.54496 A27 1.70885 0.00297 0.00000 0.05083 0.05180 1.76065 A28 2.20303 0.00021 0.00000 -0.00768 -0.00732 2.19571 A29 1.87508 -0.00180 0.00000 -0.02023 -0.02029 1.85480 A30 2.08906 0.00136 0.00000 0.02131 0.02105 2.11010 A31 1.92651 0.00001 0.00000 0.00984 0.01103 1.93755 A32 1.86494 -0.00023 0.00000 -0.01353 -0.01225 1.85268 A33 1.97671 0.00070 0.00000 0.01227 0.00832 1.98502 A34 1.85636 0.00011 0.00000 0.01842 0.01780 1.87416 A35 1.92801 -0.00002 0.00000 -0.01139 -0.01048 1.91754 A36 1.90623 -0.00061 0.00000 -0.01554 -0.01421 1.89201 A37 1.98188 -0.00115 0.00000 -0.02037 -0.02324 1.95864 A38 1.92150 0.00070 0.00000 0.00930 0.00994 1.93144 A39 1.88084 0.00039 0.00000 0.01398 0.01472 1.89556 A40 1.92134 0.00046 0.00000 -0.01621 -0.01616 1.90518 A41 1.90692 -0.00002 0.00000 0.01496 0.01673 1.92365 A42 1.84588 -0.00033 0.00000 0.00065 0.00020 1.84608 A43 2.35469 0.00046 0.00000 0.00225 0.00242 2.35711 A44 1.89890 -0.00024 0.00000 0.00852 0.00815 1.90705 A45 2.02958 -0.00022 0.00000 -0.01072 -0.01055 2.01903 A46 2.35418 0.00063 0.00000 -0.00006 -0.00017 2.35401 A47 1.89798 -0.00050 0.00000 0.01103 0.01089 1.90887 A48 2.03048 -0.00012 0.00000 -0.01008 -0.01019 2.02028 A49 1.87937 0.00379 0.00000 0.00759 0.00747 1.88685 D1 -1.21046 -0.00096 0.00000 0.05331 0.05351 -1.15695 D2 -2.96354 0.00019 0.00000 0.05040 0.04978 -2.91376 D3 0.56726 0.00006 0.00000 0.02187 0.02103 0.58829 D4 1.74439 -0.00049 0.00000 0.04516 0.04530 1.78969 D5 -0.00870 0.00065 0.00000 0.04226 0.04157 0.03288 D6 -2.76108 0.00052 0.00000 0.01372 0.01282 -2.74825 D7 -0.01146 -0.00026 0.00000 -0.06435 -0.06516 -0.07662 D8 2.94922 0.00035 0.00000 -0.04728 -0.04802 2.90119 D9 -2.96750 -0.00067 0.00000 -0.05629 -0.05701 -3.02450 D10 -0.00683 -0.00005 0.00000 -0.03921 -0.03986 -0.04669 D11 -1.16206 -0.00150 0.00000 0.03468 0.03450 -1.12755 D12 1.08532 -0.00196 0.00000 0.02960 0.02946 1.11478 D13 3.02254 -0.00271 0.00000 0.01514 0.01476 3.03730 D14 0.94932 -0.00042 0.00000 0.01308 0.01300 0.96232 D15 -3.08648 -0.00088 0.00000 0.00800 0.00795 -3.07853 D16 -1.14926 -0.00163 0.00000 -0.00647 -0.00675 -1.15601 D17 2.99114 0.00074 0.00000 0.06108 0.06147 3.05261 D18 -1.04467 0.00028 0.00000 0.05600 0.05643 -0.98824 D19 0.89255 -0.00046 0.00000 0.04153 0.04172 0.93427 D20 -0.46794 0.00046 0.00000 0.09980 0.09892 -0.36902 D21 -2.63116 0.00016 0.00000 0.12890 0.12924 -2.50192 D22 1.64676 -0.00003 0.00000 0.11555 0.11532 1.76208 D23 1.23514 0.00030 0.00000 0.08356 0.08210 1.31724 D24 -0.92809 0.00001 0.00000 0.11267 0.11242 -0.81567 D25 -2.93335 -0.00018 0.00000 0.09931 0.09850 -2.83485 D26 3.04287 0.00024 0.00000 0.08722 0.08582 3.12869 D27 0.87965 -0.00006 0.00000 0.11632 0.11614 0.99578 D28 -1.12561 -0.00024 0.00000 0.10296 0.10221 -1.02340 D29 1.20300 0.00139 0.00000 0.02743 0.02574 1.22874 D30 -1.75661 0.00076 0.00000 0.01112 0.00929 -1.74732 D31 2.93589 0.00034 0.00000 0.01094 0.01112 2.94702 D32 -0.02372 -0.00029 0.00000 -0.00537 -0.00532 -0.02905 D33 -0.61529 -0.00003 0.00000 0.00169 0.00228 -0.61302 D34 2.70828 -0.00066 0.00000 -0.01462 -0.01417 2.69411 D35 -1.01656 0.00172 0.00000 0.09144 0.09090 -0.92566 D36 1.22593 0.00140 0.00000 0.07254 0.07261 1.29854 D37 -2.96396 0.00295 0.00000 0.09491 0.09479 -2.86917 D38 -3.13470 0.00045 0.00000 0.06121 0.06078 -3.07392 D39 -0.89221 0.00013 0.00000 0.04231 0.04249 -0.84972 D40 1.20109 0.00168 0.00000 0.06468 0.06467 1.26576 D41 1.08670 0.00035 0.00000 0.05554 0.05460 1.14130 D42 -2.95399 0.00003 0.00000 0.03665 0.03631 -2.91769 D43 -0.86070 0.00158 0.00000 0.05901 0.05849 -0.80221 D44 2.84198 -0.00037 0.00000 0.10916 0.10842 2.95040 D45 -1.42974 -0.00037 0.00000 0.12847 0.12827 -1.30147 D46 0.66993 -0.00087 0.00000 0.10740 0.10735 0.77727 D47 1.11760 -0.00043 0.00000 0.08131 0.08167 1.19927 D48 3.12906 -0.00042 0.00000 0.10062 0.10152 -3.05261 D49 -1.05446 -0.00092 0.00000 0.07955 0.08060 -0.97386 D50 -0.68929 -0.00036 0.00000 0.10546 0.10529 -0.58400 D51 1.32217 -0.00036 0.00000 0.12477 0.12514 1.44731 D52 -2.86135 -0.00086 0.00000 0.10370 0.10422 -2.75713 D53 -0.04112 0.00012 0.00000 -0.08079 -0.08108 -0.12220 D54 -1.85626 0.00179 0.00000 -0.04370 -0.04339 -1.89965 D55 1.79341 0.00194 0.00000 -0.03619 -0.03627 1.75715 D56 1.76592 -0.00172 0.00000 -0.08473 -0.08515 1.68076 D57 -0.04922 -0.00006 0.00000 -0.04763 -0.04747 -0.09669 D58 -2.68273 0.00009 0.00000 -0.04013 -0.04034 -2.72307 D59 -1.87574 -0.00147 0.00000 -0.05311 -0.05344 -1.92918 D60 2.59231 0.00020 0.00000 -0.01601 -0.01575 2.57655 D61 -0.04121 0.00035 0.00000 -0.00850 -0.00863 -0.04983 D62 1.23292 0.00047 0.00000 0.04587 0.04671 1.27963 D63 -1.90141 -0.00006 0.00000 0.03618 0.03729 -1.86413 D64 -0.44773 0.00016 0.00000 0.05951 0.05955 -0.38819 D65 2.70112 -0.00036 0.00000 0.04982 0.05012 2.75124 D66 -3.13102 0.00023 0.00000 0.03886 0.03835 -3.09267 D67 0.01784 -0.00030 0.00000 0.02918 0.02892 0.04675 D68 -1.08203 -0.00207 0.00000 -0.04219 -0.04374 -1.12577 D69 2.02126 -0.00171 0.00000 -0.01135 -0.01302 2.00824 D70 -3.05148 -0.00076 0.00000 -0.04566 -0.04505 -3.09654 D71 0.05181 -0.00039 0.00000 -0.01481 -0.01433 0.03748 D72 0.55888 -0.00031 0.00000 -0.02983 -0.02940 0.52948 D73 -2.62101 0.00006 0.00000 0.00102 0.00132 -2.61970 D74 -0.13053 0.00029 0.00000 -0.14737 -0.14761 -0.27813 D75 2.03279 0.00071 0.00000 -0.16260 -0.16315 1.86963 D76 -2.23055 0.00056 0.00000 -0.16237 -0.16262 -2.39317 D77 -2.30177 -0.00022 0.00000 -0.16068 -0.16021 -2.46198 D78 -0.13846 0.00020 0.00000 -0.17591 -0.17576 -0.31422 D79 1.88140 0.00005 0.00000 -0.17568 -0.17522 1.70617 D80 1.94550 0.00002 0.00000 -0.16724 -0.16745 1.77804 D81 -2.17438 0.00045 0.00000 -0.18248 -0.18300 -2.35738 D82 -0.15452 0.00030 0.00000 -0.18225 -0.18247 -0.33699 D83 0.01479 0.00006 0.00000 -0.03827 -0.03805 -0.02326 D84 -3.12106 -0.00035 0.00000 -0.04596 -0.04549 3.11663 D85 -0.04007 0.00003 0.00000 0.03197 0.03153 -0.00854 D86 3.07125 0.00034 0.00000 0.05650 0.05584 3.12708 Item Value Threshold Converged? Maximum Force 0.016918 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.338716 0.001800 NO RMS Displacement 0.074758 0.001200 NO Predicted change in Energy=-2.107565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820969 -0.666226 -0.116764 2 6 0 0.513740 -0.909750 0.158875 3 6 0 -0.416783 1.660616 0.210155 4 6 0 -1.291948 0.649200 -0.138335 5 1 0 -1.462539 -1.476671 -0.495614 6 1 0 -2.277450 0.874815 -0.571363 7 6 0 1.149367 0.066252 -1.703929 8 1 0 0.646757 -0.701118 -2.294437 9 6 0 0.759605 1.441994 -1.585097 10 1 0 -0.046775 1.927713 -2.138743 11 1 0 -0.648713 2.725515 0.048717 12 1 0 0.926557 -1.913335 -0.036184 13 6 0 0.582087 1.351040 1.281429 14 1 0 1.361147 2.154945 1.349338 15 1 0 0.010570 1.353000 2.253097 16 6 0 1.257383 -0.017113 1.119387 17 1 0 2.318694 0.133114 0.780657 18 1 0 1.324690 -0.537277 2.113601 19 6 0 2.609243 0.010980 -1.469537 20 6 0 1.986788 2.191541 -1.209302 21 8 0 2.236944 3.356208 -0.943079 22 8 0 3.454983 -0.869350 -1.489946 23 8 0 3.079349 1.302874 -1.155881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384460 0.000000 3 C 2.384206 2.734097 0.000000 4 C 1.397366 2.403990 1.382144 0.000000 5 H 1.100891 2.157646 3.381462 2.162424 0.000000 6 H 2.168595 3.392442 2.165719 1.099832 2.489840 7 C 2.633978 2.196962 2.942539 2.958197 3.265378 8 H 2.626347 2.465758 3.603038 3.198548 2.878607 9 C 3.016423 2.938127 2.157455 2.632587 3.826684 10 H 3.378801 3.693836 2.392815 2.680798 4.036594 11 H 3.400142 3.818191 1.101755 2.181702 4.314740 12 H 2.148400 1.102564 3.826012 3.390986 2.471747 13 C 2.827167 2.525068 1.497066 2.453634 3.915907 14 H 3.856177 3.395241 2.168672 3.394018 4.956379 15 H 3.222572 3.123936 2.109709 2.812620 4.210997 16 C 2.503790 1.507444 2.538564 2.919747 3.483750 17 H 3.361815 2.175325 3.184583 3.761333 4.303255 18 H 3.097581 2.148796 3.389184 3.650443 3.931807 19 C 3.748995 2.809022 3.833992 4.171177 4.443090 20 C 4.152586 3.695915 2.841459 3.778346 5.085567 21 O 5.119923 4.730976 3.353691 4.519799 6.102715 22 O 4.495626 3.372114 4.927640 5.163932 5.053668 23 O 4.491058 3.634094 3.770540 4.535519 5.365685 6 7 8 9 10 6 H 0.000000 7 C 3.698588 0.000000 8 H 3.742130 1.090951 0.000000 9 C 3.251624 1.434818 2.260272 0.000000 10 H 2.922530 2.254962 2.723229 1.092107 0.000000 11 H 2.542121 3.657395 4.348612 2.510007 2.404953 12 H 4.280871 2.598034 2.578268 3.699356 4.485730 13 C 3.440434 3.299219 4.123391 2.873457 3.524996 14 H 4.308970 3.705392 4.684501 3.079133 3.768367 15 H 3.666234 4.314004 5.030328 3.911611 4.429654 16 C 4.018609 2.826611 3.534816 3.113038 4.012304 17 H 4.847950 2.746810 3.598266 3.121012 4.164003 18 H 4.709400 3.868917 4.462873 4.232871 5.102893 19 C 5.043084 1.479606 2.244749 2.341435 3.343073 20 C 4.508266 2.337260 3.367592 1.486277 2.251409 21 O 5.164808 3.547609 4.562539 2.501785 2.947132 22 O 6.061905 2.497399 2.926028 3.551961 4.528444 23 O 5.405571 2.356782 3.351089 2.363216 3.336030 11 12 13 14 15 11 H 0.000000 12 H 4.899756 0.000000 13 C 2.218925 3.537076 0.000000 14 H 2.461037 4.319658 1.121522 0.000000 15 H 2.679130 4.092527 1.127286 1.812169 0.000000 16 C 3.507355 2.245094 1.534315 2.186660 2.171877 17 H 4.007715 2.606382 2.179431 2.308267 2.997272 18 H 4.336343 2.583334 2.193105 2.798837 2.306408 19 C 4.504229 2.930686 3.670550 3.755049 4.734144 20 C 2.968772 4.398898 2.980498 2.634275 4.073917 21 O 3.115839 5.505239 3.421650 2.732257 4.380083 22 O 5.668409 3.097784 4.567732 4.646724 5.550962 23 O 4.168143 4.028925 3.489859 3.155054 4.587052 16 17 18 19 20 16 C 0.000000 17 H 1.124139 0.000000 18 H 1.124083 1.792821 0.000000 19 C 2.920761 2.272159 3.845717 0.000000 20 C 3.291349 2.882225 4.350461 2.282547 0.000000 21 O 4.073402 3.655993 5.033361 3.406804 1.220615 22 O 3.516301 2.729784 4.199281 1.220931 3.406378 23 O 3.199808 2.386863 4.141799 1.410095 1.409352 21 22 23 21 O 0.000000 22 O 4.431481 0.000000 23 O 2.229599 2.229632 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 2.210957 0.972246 -0.528147 2 6 0 1.209048 1.432708 0.309040 3 6 0 1.521044 -1.259546 -0.051113 4 6 0 2.345311 -0.400347 -0.753026 5 1 0 2.775879 1.680593 -1.153502 6 1 0 2.976221 -0.764792 -1.576896 7 6 0 -0.356211 0.760247 -1.078189 8 1 0 -0.013806 1.470898 -1.831786 9 6 0 -0.244637 -0.668842 -1.141091 10 1 0 0.123491 -1.244067 -1.993320 11 1 0 1.436342 -2.330349 -0.296202 12 1 0 0.967923 2.508569 0.314586 13 6 0 1.172252 -0.867119 1.350869 14 1 0 0.353241 -1.516058 1.758190 15 1 0 2.094553 -1.060892 1.969406 16 6 0 0.789819 0.611129 1.501367 17 1 0 -0.319162 0.690238 1.667478 18 1 0 1.268296 1.044413 2.421631 19 6 0 -1.524426 1.063241 -0.222209 20 6 0 -1.312314 -1.209123 -0.259513 21 8 0 -1.655163 -2.326483 0.092430 22 8 0 -2.095030 2.082938 0.131770 23 8 0 -2.065812 -0.142221 0.269860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202976 0.8831336 0.6770457 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 470.6661976662 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) = -0.465258657557E-01 A.U. after 15 cycles Convg = 0.4694D-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 -0.008780019 -0.002541271 -0.004707705 2 6 0.011211795 0.007780434 0.009581209 3 6 0.013450118 0.005754677 0.007552053 4 6 -0.010029331 -0.005927458 -0.004126190 5 1 -0.000413826 -0.000297000 -0.000149642 6 1 -0.000494355 -0.000286159 0.000127188 7 6 -0.009128539 0.023524562 0.001786147 8 1 -0.000569902 0.001035158 -0.000122187 9 6 0.007407192 -0.025503350 -0.002258436 10 1 0.000273773 -0.000641122 -0.000237044 11 1 -0.001418219 -0.000677097 0.001411508 12 1 0.003231214 0.002012544 0.001938177 13 6 0.002510429 -0.005911415 -0.000390649 14 1 0.000049844 -0.000343496 -0.001391610 15 1 0.001540817 0.001094598 0.000095177 16 6 -0.009098472 0.000229615 -0.008583791 17 1 -0.000585870 -0.001597873 0.002046193 18 1 -0.002592149 0.000951804 -0.000639663 19 6 0.002981280 0.000067428 -0.001080062 20 6 0.000672684 -0.000025766 0.000323531 21 8 -0.000371465 0.000850011 -0.000360557 22 8 -0.000017938 -0.000799264 -0.000181188 23 8 0.000170938 0.001250442 -0.000632460 ------------------------------------------------------------------- Cartesian Forces: Max 0.025503350 RMS 0.005917423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019737722 RMS 0.002595281 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 13 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 --- -0.09174 -0.00695 0.00185 0.00458 0.00567 Eigenvalues --- 0.00932 0.01133 0.01270 0.01745 0.01837 Eigenvalues --- 0.01982 0.02261 0.02524 0.02927 0.03033 Eigenvalues --- 0.03075 0.03331 0.03469 0.03638 0.03725 Eigenvalues --- 0.03852 0.03922 0.04165 0.04390 0.05042 Eigenvalues --- 0.05877 0.06198 0.06253 0.06965 0.07920 Eigenvalues --- 0.08707 0.10208 0.10793 0.10973 0.11525 Eigenvalues --- 0.12454 0.13540 0.14898 0.16485 0.20968 Eigenvalues --- 0.21785 0.24958 0.25956 0.30678 0.31692 Eigenvalues --- 0.33140 0.34140 0.38082 0.38973 0.39718 Eigenvalues --- 0.39744 0.40366 0.40513 0.40749 0.40813 Eigenvalues --- 0.42754 0.43864 0.44277 0.46564 0.52400 Eigenvalues --- 0.81887 0.96593 0.97426 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 -0.63235 -0.57354 -0.12590 0.12561 0.12097 D58 D60 D3 D46 D33 1 0.11190 -0.11069 0.10867 0.10569 -0.10467 RFO step: Lambda0=9.140443902D-05 Lambda=-7.29831966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04451149 RMS(Int)= 0.00164883 Iteration 2 RMS(Cart)= 0.00173325 RMS(Int)= 0.00060289 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00060289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61625 0.00751 0.00000 0.02614 0.02680 2.64305 R2 2.64064 -0.00362 0.00000 -0.00756 -0.00706 2.63358 R3 2.08038 0.00051 0.00000 -0.00012 -0.00012 2.08026 R4 4.15166 0.00220 0.00000 0.15338 0.15260 4.30426 R5 2.08354 -0.00096 0.00000 -0.00178 -0.00178 2.08177 R6 2.84866 -0.01116 0.00000 -0.04492 -0.04493 2.80372 R7 2.61187 0.01063 0.00000 0.05889 0.05867 2.67054 R8 4.07700 0.00229 0.00000 -0.15429 -0.15367 3.92332 R9 2.08201 -0.00056 0.00000 0.00111 0.00111 2.08312 R10 2.82905 -0.00272 0.00000 -0.00615 -0.00620 2.82284 R11 2.07838 0.00033 0.00000 -0.00138 -0.00138 2.07700 R12 2.06160 -0.00040 0.00000 -0.00150 -0.00150 2.06010 R13 2.71141 -0.01974 0.00000 -0.09208 -0.09218 2.61923 R14 2.79605 0.00383 0.00000 0.01656 0.01638 2.81243 R15 2.06378 -0.00037 0.00000 0.00721 0.00721 2.07099 R16 2.80866 0.00167 0.00000 0.02599 0.02618 2.83483 R17 2.11937 -0.00030 0.00000 0.00008 0.00008 2.11945 R18 2.13026 -0.00070 0.00000 -0.00021 -0.00021 2.13005 R19 2.89944 -0.00760 0.00000 -0.04534 -0.04567 2.85377 R20 2.12432 -0.00138 0.00000 0.00291 0.00291 2.12723 R21 2.12421 -0.00116 0.00000 0.00017 0.00017 2.12438 R22 2.30723 0.00057 0.00000 -0.00085 -0.00085 2.30638 R23 2.66469 -0.00189 0.00000 0.00691 0.00675 2.67145 R24 2.30663 0.00066 0.00000 -0.00105 -0.00105 2.30558 R25 2.66329 -0.00299 0.00000 -0.00871 -0.00862 2.65467 A1 2.08701 -0.00312 0.00000 -0.01824 -0.01774 2.06927 A2 2.09538 0.00177 0.00000 0.00431 0.00382 2.09920 A3 2.08434 0.00140 0.00000 0.01994 0.01936 2.10370 A4 1.60277 0.00050 0.00000 -0.03839 -0.03778 1.56499 A5 2.07813 -0.00117 0.00000 -0.00231 -0.00306 2.07506 A6 2.09242 0.00280 0.00000 0.01883 0.01763 2.11005 A7 1.71736 0.00090 0.00000 0.00445 0.00452 1.72188 A8 1.70568 -0.00111 0.00000 -0.02918 -0.02926 1.67642 A9 2.05671 -0.00168 0.00000 0.00602 0.00562 2.06233 A10 1.63213 -0.00027 0.00000 -0.00240 -0.00238 1.62976 A11 2.13774 -0.00271 0.00000 -0.05103 -0.05072 2.08702 A12 2.03933 0.00218 0.00000 -0.00304 -0.00433 2.03501 A13 1.66172 0.00112 0.00000 0.02229 0.02073 1.68245 A14 1.78307 -0.00104 0.00000 0.04980 0.05051 1.83358 A15 2.03217 0.00051 0.00000 0.02490 0.02290 2.05507 A16 2.06185 -0.00319 0.00000 -0.01200 -0.01227 2.04958 A17 2.09578 0.00124 0.00000 0.00943 0.00921 2.10498 A18 2.11359 0.00187 0.00000 -0.00237 -0.00250 2.11109 A19 1.58397 -0.00044 0.00000 0.01762 0.01781 1.60179 A20 1.85162 0.00070 0.00000 -0.02816 -0.02854 1.82308 A21 1.70575 -0.00003 0.00000 -0.02160 -0.02119 1.68456 A22 2.20696 0.00038 0.00000 0.00586 0.00633 2.21329 A23 2.11068 -0.00135 0.00000 -0.00391 -0.00405 2.10663 A24 1.86578 0.00081 0.00000 0.01111 0.01030 1.87608 A25 1.89041 0.00166 0.00000 0.04258 0.04239 1.93280 A26 1.54496 -0.00029 0.00000 -0.00995 -0.00991 1.53505 A27 1.76065 -0.00165 0.00000 0.02872 0.02762 1.78827 A28 2.19571 0.00000 0.00000 0.01490 0.01392 2.20964 A29 1.85480 0.00183 0.00000 0.01459 0.01296 1.86775 A30 2.11010 -0.00189 0.00000 -0.06328 -0.06286 2.04724 A31 1.93755 0.00065 0.00000 0.00364 0.00367 1.94122 A32 1.85268 0.00072 0.00000 -0.00201 -0.00203 1.85066 A33 1.98502 -0.00213 0.00000 -0.02462 -0.02459 1.96044 A34 1.87416 -0.00043 0.00000 0.00411 0.00404 1.87820 A35 1.91754 0.00056 0.00000 0.01337 0.01397 1.93151 A36 1.89201 0.00073 0.00000 0.00654 0.00568 1.89770 A37 1.95864 0.00365 0.00000 0.02474 0.02370 1.98235 A38 1.93144 -0.00136 0.00000 -0.02018 -0.01984 1.91161 A39 1.89556 -0.00092 0.00000 0.01392 0.01420 1.90976 A40 1.90518 -0.00093 0.00000 -0.00112 -0.00031 1.90487 A41 1.92365 -0.00130 0.00000 -0.01096 -0.01140 1.91225 A42 1.84608 0.00066 0.00000 -0.00854 -0.00868 1.83740 A43 2.35711 -0.00101 0.00000 -0.00049 -0.00095 2.35615 A44 1.90705 0.00065 0.00000 -0.00398 -0.00487 1.90218 A45 2.01903 0.00036 0.00000 0.00458 0.00417 2.02320 A46 2.35401 -0.00132 0.00000 -0.01027 -0.01141 2.34260 A47 1.90887 0.00122 0.00000 -0.00641 -0.00715 1.90172 A48 2.02028 0.00010 0.00000 0.01718 0.01608 2.03636 A49 1.88685 -0.00453 0.00000 -0.01056 -0.01064 1.87621 D1 -1.15695 0.00022 0.00000 0.02321 0.02441 -1.13254 D2 -2.91376 -0.00094 0.00000 0.04034 0.04091 -2.87285 D3 0.58829 -0.00040 0.00000 -0.03078 -0.03035 0.55794 D4 1.78969 0.00069 0.00000 0.06066 0.06132 1.85101 D5 0.03288 -0.00047 0.00000 0.07780 0.07782 0.11069 D6 -2.74825 0.00007 0.00000 0.00668 0.00655 -2.74170 D7 -0.07662 0.00093 0.00000 0.00433 0.00460 -0.07202 D8 2.90119 0.00056 0.00000 -0.02951 -0.02982 2.87137 D9 -3.02450 0.00042 0.00000 -0.03116 -0.03064 -3.05514 D10 -0.04669 0.00005 0.00000 -0.06501 -0.06506 -0.11175 D11 -1.12755 0.00277 0.00000 0.02096 0.02137 -1.10619 D12 1.11478 0.00318 0.00000 0.02697 0.02761 1.14239 D13 3.03730 0.00421 0.00000 0.02410 0.02478 3.06208 D14 0.96232 0.00177 0.00000 0.01192 0.01192 0.97425 D15 -3.07853 0.00219 0.00000 0.01794 0.01817 -3.06036 D16 -1.15601 0.00322 0.00000 0.01506 0.01534 -1.14067 D17 3.05261 -0.00004 0.00000 0.01201 0.01169 3.06430 D18 -0.98824 0.00038 0.00000 0.01803 0.01794 -0.97031 D19 0.93427 0.00141 0.00000 0.01516 0.01511 0.94938 D20 -0.36902 -0.00130 0.00000 0.06142 0.06219 -0.30683 D21 -2.50192 -0.00169 0.00000 0.06001 0.06051 -2.44141 D22 1.76208 -0.00120 0.00000 0.07341 0.07387 1.83595 D23 1.31724 -0.00080 0.00000 0.00294 0.00341 1.32064 D24 -0.81567 -0.00119 0.00000 0.00153 0.00173 -0.81394 D25 -2.83485 -0.00070 0.00000 0.01494 0.01508 -2.81977 D26 3.12869 -0.00085 0.00000 -0.00711 -0.00678 3.12191 D27 0.99578 -0.00124 0.00000 -0.00852 -0.00846 0.98733 D28 -1.02340 -0.00075 0.00000 0.00488 0.00490 -1.01850 D29 1.22874 -0.00090 0.00000 0.03904 0.03942 1.26816 D30 -1.74732 -0.00047 0.00000 0.07210 0.07283 -1.67449 D31 2.94702 -0.00016 0.00000 0.05614 0.05450 3.00151 D32 -0.02905 0.00028 0.00000 0.08920 0.08790 0.05886 D33 -0.61302 -0.00002 0.00000 -0.01578 -0.01596 -0.62897 D34 2.69411 0.00042 0.00000 0.01728 0.01745 2.71156 D35 -0.92566 -0.00296 0.00000 -0.01207 -0.01164 -0.93730 D36 1.29854 -0.00270 0.00000 0.00943 0.00939 1.30793 D37 -2.86917 -0.00484 0.00000 -0.05485 -0.05495 -2.92412 D38 -3.07392 -0.00033 0.00000 0.03702 0.03739 -3.03653 D39 -0.84972 -0.00007 0.00000 0.05851 0.05842 -0.79130 D40 1.26576 -0.00220 0.00000 -0.00576 -0.00591 1.25985 D41 1.14130 -0.00096 0.00000 -0.00660 -0.00679 1.13451 D42 -2.91769 -0.00071 0.00000 0.01489 0.01424 -2.90345 D43 -0.80221 -0.00284 0.00000 -0.04939 -0.05009 -0.85230 D44 2.95040 -0.00031 0.00000 0.05876 0.05902 3.00941 D45 -1.30147 -0.00008 0.00000 0.06436 0.06455 -1.23693 D46 0.77727 0.00006 0.00000 0.05691 0.05634 0.83361 D47 1.19927 -0.00010 0.00000 0.03492 0.03500 1.23426 D48 -3.05261 0.00013 0.00000 0.04052 0.04053 -3.01208 D49 -0.97386 0.00027 0.00000 0.03307 0.03232 -0.94154 D50 -0.58400 -0.00100 0.00000 -0.02684 -0.02788 -0.61188 D51 1.44731 -0.00077 0.00000 -0.02124 -0.02235 1.42496 D52 -2.75713 -0.00062 0.00000 -0.02869 -0.03056 -2.78769 D53 -0.12220 0.00071 0.00000 -0.00194 -0.00202 -0.12422 D54 -1.89965 -0.00025 0.00000 -0.03037 -0.03122 -1.93087 D55 1.75715 0.00034 0.00000 0.05450 0.05465 1.81180 D56 1.68076 0.00089 0.00000 0.00095 0.00086 1.68162 D57 -0.09669 -0.00006 0.00000 -0.02747 -0.02834 -0.12503 D58 -2.72307 0.00052 0.00000 0.05739 0.05753 -2.66554 D59 -1.92918 0.00017 0.00000 0.02865 0.02857 -1.90061 D60 2.57655 -0.00079 0.00000 0.00022 -0.00063 2.57593 D61 -0.04983 -0.00020 0.00000 0.08509 0.08525 0.03541 D62 1.27963 -0.00058 0.00000 -0.10063 -0.10043 1.17920 D63 -1.86413 -0.00068 0.00000 -0.03162 -0.03159 -1.89572 D64 -0.38819 0.00021 0.00000 -0.10740 -0.10771 -0.49590 D65 2.75124 0.00012 0.00000 -0.03839 -0.03887 2.71237 D66 -3.09267 0.00037 0.00000 -0.13610 -0.13643 3.05409 D67 0.04675 0.00027 0.00000 -0.06709 -0.06759 -0.02083 D68 -1.12577 0.00115 0.00000 -0.10295 -0.10218 -1.22796 D69 2.00824 0.00204 0.00000 -0.01364 -0.01342 1.99482 D70 -3.09654 -0.00062 0.00000 -0.16578 -0.16553 3.02112 D71 0.03748 0.00027 0.00000 -0.07647 -0.07676 -0.03928 D72 0.52948 -0.00067 0.00000 -0.11249 -0.11371 0.41576 D73 -2.61970 0.00022 0.00000 -0.02319 -0.02495 -2.64464 D74 -0.27813 0.00070 0.00000 -0.07805 -0.07803 -0.35617 D75 1.86963 0.00078 0.00000 -0.08778 -0.08749 1.78214 D76 -2.39317 0.00031 0.00000 -0.10490 -0.10440 -2.49756 D77 -2.46198 0.00099 0.00000 -0.07498 -0.07534 -2.53732 D78 -0.31422 0.00108 0.00000 -0.08471 -0.08479 -0.39901 D79 1.70617 0.00060 0.00000 -0.10182 -0.10170 1.60447 D80 1.77804 0.00079 0.00000 -0.09114 -0.09156 1.68648 D81 -2.35738 0.00087 0.00000 -0.10087 -0.10102 -2.45840 D82 -0.33699 0.00040 0.00000 -0.11799 -0.11793 -0.45492 D83 -0.02326 0.00001 0.00000 0.01972 0.01913 -0.00413 D84 3.11663 -0.00007 0.00000 0.07381 0.07323 -3.09332 D85 -0.00854 0.00002 0.00000 0.03570 0.03446 0.02592 D86 3.12708 0.00071 0.00000 0.10586 0.10551 -3.05059 Item Value Threshold Converged? Maximum Force 0.019738 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.295056 0.001800 NO RMS Displacement 0.044644 0.001200 NO Predicted change in Energy=-4.241090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838417 -0.682374 -0.112628 2 6 0 0.500766 -0.928132 0.207367 3 6 0 -0.358327 1.647300 0.197393 4 6 0 -1.279218 0.638649 -0.165502 5 1 0 -1.485216 -1.502143 -0.461120 6 1 0 -2.232651 0.891453 -0.650347 7 6 0 1.137380 0.109515 -1.717732 8 1 0 0.635404 -0.641223 -2.328351 9 6 0 0.753371 1.429710 -1.542467 10 1 0 -0.049559 1.952800 -2.074188 11 1 0 -0.622365 2.706327 0.042800 12 1 0 0.921924 -1.925771 0.005079 13 6 0 0.588247 1.321240 1.306029 14 1 0 1.362241 2.123677 1.428258 15 1 0 -0.031020 1.298427 2.247576 16 6 0 1.242878 -0.027332 1.123388 17 1 0 2.290627 0.119994 0.739101 18 1 0 1.361717 -0.526641 2.123552 19 6 0 2.603536 0.033937 -1.473523 20 6 0 1.995984 2.210840 -1.232416 21 8 0 2.243699 3.398042 -1.099216 22 8 0 3.423659 -0.868177 -1.417267 23 8 0 3.088067 1.328847 -1.178742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398644 0.000000 3 C 2.398746 2.714957 0.000000 4 C 1.393630 2.400454 1.413191 0.000000 5 H 1.100825 2.172668 3.409181 2.170903 0.000000 6 H 2.170244 3.393837 2.191588 1.099099 2.514710 7 C 2.665938 2.277717 2.875696 2.920505 3.324835 8 H 2.661442 2.555447 3.550243 3.159394 2.953771 9 C 3.006515 2.947057 2.076134 2.579385 3.844001 10 H 3.378485 3.715928 2.312736 2.623382 4.074277 11 H 3.399137 3.807597 1.102339 2.179480 4.325467 12 H 2.158400 1.101625 3.800377 3.383840 2.488196 13 C 2.839442 2.504873 1.493784 2.473612 3.923462 14 H 3.884733 3.397978 2.168483 3.423840 4.982402 15 H 3.185283 3.066402 2.105254 2.795756 4.158716 16 C 2.507709 1.483666 2.495139 2.909594 3.482561 17 H 3.340682 2.141241 3.105330 3.719019 4.281221 18 H 3.140915 2.138737 3.375598 3.684048 3.967009 19 C 3.769905 2.858777 3.763979 4.141543 4.483569 20 C 4.202196 3.763216 2.811532 3.786428 5.147805 21 O 5.207935 4.843630 3.393645 4.571325 6.190620 22 O 4.461154 3.344597 4.820598 5.094555 5.041148 23 O 4.538600 3.702617 3.724620 4.536100 5.426269 6 7 8 9 10 6 H 0.000000 7 C 3.620476 0.000000 8 H 3.659307 1.090158 0.000000 9 C 3.162582 1.386036 2.218174 0.000000 10 H 2.814191 2.221167 2.694946 1.095923 0.000000 11 H 2.523339 3.597167 4.290738 2.456720 2.318954 12 H 4.279915 2.675236 2.679002 3.698994 4.506711 13 C 3.459710 3.303477 4.130642 2.855340 3.497361 14 H 4.331538 3.742281 4.720707 3.110871 3.780146 15 H 3.662072 4.301435 5.014527 3.872588 4.371063 16 C 4.008691 2.846369 3.558144 3.077234 3.976909 17 H 4.794347 2.714060 3.567700 3.046977 4.092706 18 H 4.756573 3.900062 4.512217 4.199654 5.075465 19 C 4.980126 1.488276 2.249470 2.318631 3.328926 20 C 4.467767 2.321272 3.344626 1.500129 2.226974 21 O 5.149969 3.524331 4.518080 2.508362 2.880681 22 O 5.973132 2.504642 2.942099 3.525109 4.522466 23 O 5.364751 2.362723 3.349378 2.365011 3.322023 11 12 13 14 15 11 H 0.000000 12 H 4.882886 0.000000 13 C 2.231545 3.513814 0.000000 14 H 2.489505 4.314782 1.121567 0.000000 15 H 2.681960 4.041330 1.127175 1.814799 0.000000 16 C 3.481335 2.226589 1.510148 2.175783 2.155053 17 H 3.957206 2.568519 2.159282 2.313349 3.009028 18 H 4.326453 2.576608 2.163623 2.740004 2.299125 19 C 4.455036 2.975658 3.666668 3.785256 4.731427 20 C 2.954224 4.449332 3.035921 2.736496 4.129357 21 O 3.161802 5.595492 3.583131 2.964641 4.558919 22 O 5.592780 3.065983 4.499939 4.614937 5.482705 23 O 4.142092 4.084868 3.524663 3.225939 4.633496 16 17 18 19 20 16 C 0.000000 17 H 1.125682 0.000000 18 H 1.124171 1.788215 0.000000 19 C 2.932421 2.236297 3.846467 0.000000 20 C 3.335625 2.888829 4.377056 2.272919 0.000000 21 O 4.204140 3.758618 5.154344 3.403938 1.220062 22 O 3.452209 2.628719 4.111647 1.220481 3.398937 23 O 3.247113 2.403197 4.162723 1.413668 1.404791 21 22 23 21 O 0.000000 22 O 4.437801 0.000000 23 O 2.236258 2.235269 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 2.292363 0.796135 -0.597546 2 6 0 1.355010 1.366625 0.269701 3 6 0 1.376019 -1.335803 0.010019 4 6 0 2.282307 -0.586298 -0.773558 5 1 0 2.918500 1.436823 -1.237303 6 1 0 2.815441 -1.046898 -1.617143 7 6 0 -0.320017 0.693455 -1.119228 8 1 0 0.048219 1.327470 -1.925993 9 6 0 -0.278320 -0.690927 -1.065912 10 1 0 0.031062 -1.366863 -1.871170 11 1 0 1.242311 -2.411202 -0.191949 12 1 0 1.180831 2.453470 0.224906 13 6 0 1.142633 -0.855945 1.405247 14 1 0 0.313198 -1.427964 1.897937 15 1 0 2.091722 -1.074732 1.972596 16 6 0 0.874043 0.628972 1.463771 17 1 0 -0.231332 0.799379 1.591314 18 1 0 1.348778 1.061309 2.386524 19 6 0 -1.446104 1.140671 -0.255000 20 6 0 -1.420302 -1.131402 -0.198593 21 8 0 -1.900764 -2.215059 0.090190 22 8 0 -1.874405 2.222605 0.113173 23 8 0 -2.087896 0.004492 0.288746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221007 0.8770828 0.6753430 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 470.5832828098 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) = -0.442606074499E-01 A.U. after 16 cycles Convg = 0.5823D-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 0.006919340 -0.004229299 0.001433938 2 6 -0.011582253 0.001787467 -0.008286629 3 6 -0.012840909 -0.009556638 -0.001182795 4 6 0.007620974 0.010360171 0.003449073 5 1 0.000833334 0.000850385 -0.001114391 6 1 -0.000364152 0.000255261 0.002091341 7 6 0.010483165 -0.024069335 0.001218304 8 1 -0.000867383 -0.001815229 0.002089127 9 6 -0.003814297 0.029094683 -0.000824207 10 1 -0.000639665 -0.001175711 -0.003223163 11 1 0.000949379 0.000122978 0.002611293 12 1 0.002562474 0.001246151 0.001747740 13 6 -0.006216062 0.006233973 -0.001608364 14 1 -0.000022270 -0.000336039 -0.001243320 15 1 0.001494537 0.001858017 0.001347257 16 6 0.008061237 -0.005010576 0.000063015 17 1 0.001578667 -0.001226853 0.003404793 18 1 -0.002166395 -0.001389968 0.000509596 19 6 -0.001565626 -0.002744802 0.001685978 20 6 -0.001080561 0.000849433 -0.003390169 21 8 -0.000353153 -0.000593549 0.002899851 22 8 0.000919190 0.000330387 -0.002811594 23 8 0.000090431 -0.000840907 -0.000866673 ------------------------------------------------------------------- Cartesian Forces: Max 0.029094683 RMS 0.006085349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021992190 RMS 0.002582657 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 --- -0.09182 -0.00048 0.00186 0.00538 0.00750 Eigenvalues --- 0.00940 0.01171 0.01287 0.01746 0.01835 Eigenvalues --- 0.01998 0.02266 0.02526 0.02910 0.03033 Eigenvalues --- 0.03054 0.03380 0.03488 0.03674 0.03731 Eigenvalues --- 0.03841 0.03917 0.04165 0.04419 0.05023 Eigenvalues --- 0.05928 0.06248 0.06440 0.06986 0.07929 Eigenvalues --- 0.08624 0.10129 0.10786 0.10973 0.11537 Eigenvalues --- 0.12394 0.13513 0.14799 0.16457 0.21530 Eigenvalues --- 0.21895 0.24956 0.25762 0.30654 0.33092 Eigenvalues --- 0.33162 0.34553 0.38130 0.38988 0.39718 Eigenvalues --- 0.39744 0.40367 0.40519 0.40767 0.40829 Eigenvalues --- 0.42976 0.43872 0.44319 0.46514 0.53253 Eigenvalues --- 0.81952 0.96591 0.97427 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.63451 -0.57001 0.12888 -0.12437 0.12109 D58 D60 D3 D46 D33 1 0.11314 -0.11269 0.10801 0.10658 -0.10380 RFO step: Lambda0=8.500058700D-07 Lambda=-6.81334622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06982526 RMS(Int)= 0.01108466 Iteration 2 RMS(Cart)= 0.00956197 RMS(Int)= 0.00110762 Iteration 3 RMS(Cart)= 0.00013458 RMS(Int)= 0.00109890 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64305 -0.00575 0.00000 -0.00420 -0.00335 2.63970 R2 2.63358 0.00548 0.00000 0.00312 0.00391 2.63749 R3 2.08026 -0.00077 0.00000 -0.00166 -0.00166 2.07859 R4 4.30426 -0.00239 0.00000 -0.16015 -0.16032 4.14394 R5 2.08177 -0.00047 0.00000 0.00145 0.00145 2.08322 R6 2.80372 0.00279 0.00000 0.01686 0.01645 2.82018 R7 2.67054 -0.01078 0.00000 -0.02195 -0.02203 2.64851 R8 3.92332 0.00460 0.00000 0.14729 0.14737 4.07069 R9 2.08312 -0.00048 0.00000 -0.00175 -0.00175 2.08137 R10 2.82284 -0.00087 0.00000 -0.00111 -0.00121 2.82164 R11 2.07700 -0.00055 0.00000 0.00010 0.00010 2.07710 R12 2.06010 0.00048 0.00000 0.00377 0.00377 2.06387 R13 2.61923 0.02199 0.00000 0.02549 0.02589 2.64512 R14 2.81243 -0.00231 0.00000 0.00269 0.00268 2.81511 R15 2.07099 0.00147 0.00000 -0.00608 -0.00608 2.06491 R16 2.83483 -0.00217 0.00000 -0.01508 -0.01477 2.82006 R17 2.11945 -0.00039 0.00000 0.00223 0.00223 2.12169 R18 2.13005 0.00027 0.00000 -0.00071 -0.00071 2.12934 R19 2.85377 0.00789 0.00000 0.01169 0.01097 2.86473 R20 2.12723 0.00015 0.00000 -0.00217 -0.00217 2.12506 R21 2.12438 0.00084 0.00000 0.00272 0.00272 2.12710 R22 2.30638 0.00024 0.00000 -0.00025 -0.00025 2.30613 R23 2.67145 0.00246 0.00000 -0.00684 -0.00735 2.66409 R24 2.30558 -0.00033 0.00000 0.00077 0.00077 2.30636 R25 2.65467 0.00373 0.00000 0.00756 0.00726 2.66193 A1 2.06927 0.00135 0.00000 -0.00199 -0.00242 2.06685 A2 2.09920 -0.00059 0.00000 0.00234 0.00244 2.10164 A3 2.10370 -0.00059 0.00000 -0.00293 -0.00271 2.10099 A4 1.56499 -0.00079 0.00000 0.04166 0.04328 1.60828 A5 2.07506 0.00256 0.00000 0.01168 0.01069 2.08576 A6 2.11005 -0.00093 0.00000 -0.01709 -0.02107 2.08898 A7 1.72188 -0.00173 0.00000 -0.00574 -0.00549 1.71639 A8 1.67642 0.00354 0.00000 0.05192 0.05105 1.72747 A9 2.06233 -0.00191 0.00000 -0.01968 -0.01931 2.04303 A10 1.62976 -0.00033 0.00000 0.00491 0.00620 1.63596 A11 2.08702 0.00177 0.00000 0.02366 0.02382 2.11084 A12 2.03501 -0.00094 0.00000 0.03438 0.03181 2.06681 A13 1.68245 -0.00024 0.00000 -0.01118 -0.01276 1.66969 A14 1.83358 0.00181 0.00000 -0.07363 -0.07360 1.75998 A15 2.05507 -0.00133 0.00000 -0.01835 -0.01988 2.03519 A16 2.04958 0.00196 0.00000 0.00843 0.00677 2.05635 A17 2.10498 -0.00039 0.00000 -0.00032 0.00009 2.10507 A18 2.11109 -0.00138 0.00000 -0.00039 0.00001 2.11110 A19 1.60179 -0.00100 0.00000 -0.01837 -0.01783 1.58396 A20 1.82308 -0.00072 0.00000 0.03588 0.03503 1.85811 A21 1.68456 0.00267 0.00000 0.02554 0.02565 1.71021 A22 2.21329 0.00031 0.00000 -0.00533 -0.00500 2.20829 A23 2.10663 0.00016 0.00000 -0.00665 -0.00710 2.09953 A24 1.87608 -0.00074 0.00000 -0.00534 -0.00605 1.87002 A25 1.93280 -0.00368 0.00000 -0.03687 -0.03783 1.89497 A26 1.53505 0.00123 0.00000 -0.00157 -0.00078 1.53427 A27 1.78827 0.00328 0.00000 -0.03377 -0.03407 1.75420 A28 2.20964 0.00037 0.00000 -0.00058 -0.00162 2.20802 A29 1.86775 -0.00204 0.00000 0.00122 0.00002 1.86777 A30 2.04724 0.00157 0.00000 0.04350 0.04282 2.09006 A31 1.94122 -0.00011 0.00000 -0.01424 -0.01223 1.92899 A32 1.85066 -0.00082 0.00000 0.01504 0.01657 1.86723 A33 1.96044 0.00182 0.00000 0.02081 0.01480 1.97523 A34 1.87820 -0.00016 0.00000 -0.01434 -0.01521 1.86299 A35 1.93151 -0.00047 0.00000 -0.00490 -0.00271 1.92880 A36 1.89770 -0.00036 0.00000 -0.00288 -0.00189 1.89581 A37 1.98235 -0.00295 0.00000 0.01198 0.00553 1.98788 A38 1.91161 0.00140 0.00000 0.00739 0.00919 1.92079 A39 1.90976 0.00022 0.00000 -0.02925 -0.02737 1.88239 A40 1.90487 0.00160 0.00000 0.00713 0.00885 1.91372 A41 1.91225 0.00081 0.00000 -0.01096 -0.00913 1.90313 A42 1.83740 -0.00092 0.00000 0.01401 0.01317 1.85057 A43 2.35615 0.00110 0.00000 -0.00263 -0.00364 2.35251 A44 1.90218 -0.00137 0.00000 0.00123 0.00050 1.90268 A45 2.02320 0.00031 0.00000 0.00567 0.00465 2.02784 A46 2.34260 0.00080 0.00000 0.01034 0.00925 2.35185 A47 1.90172 -0.00095 0.00000 0.00125 0.00118 1.90290 A48 2.03636 0.00020 0.00000 -0.00684 -0.00793 2.02843 A49 1.87621 0.00515 0.00000 0.00389 0.00377 1.87997 D1 -1.13254 -0.00394 0.00000 -0.03912 -0.03844 -1.17098 D2 -2.87285 -0.00175 0.00000 -0.05687 -0.05808 -2.93094 D3 0.55794 -0.00035 0.00000 0.04543 0.04438 0.60232 D4 1.85101 -0.00275 0.00000 -0.05780 -0.05680 1.79421 D5 0.11069 -0.00056 0.00000 -0.07554 -0.07644 0.03425 D6 -2.74170 0.00085 0.00000 0.02675 0.02602 -2.71568 D7 -0.07202 0.00076 0.00000 0.03018 0.03013 -0.04189 D8 2.87137 0.00167 0.00000 0.07322 0.07340 2.94476 D9 -3.05514 -0.00043 0.00000 0.04841 0.04800 -3.00714 D10 -0.11175 0.00047 0.00000 0.09145 0.09126 -0.02049 D11 -1.10619 -0.00146 0.00000 -0.02753 -0.02728 -1.13347 D12 1.14239 -0.00167 0.00000 -0.03085 -0.03049 1.11191 D13 3.06208 -0.00176 0.00000 -0.02070 -0.01983 3.04225 D14 0.97425 0.00087 0.00000 -0.00900 -0.00914 0.96511 D15 -3.06036 0.00066 0.00000 -0.01233 -0.01234 -3.07270 D16 -1.14067 0.00057 0.00000 -0.00217 -0.00168 -1.14236 D17 3.06430 -0.00063 0.00000 -0.01829 -0.01791 3.04639 D18 -0.97031 -0.00084 0.00000 -0.02161 -0.02112 -0.99142 D19 0.94938 -0.00092 0.00000 -0.01145 -0.01046 0.93892 D20 -0.30683 -0.00020 0.00000 -0.17185 -0.17139 -0.47822 D21 -2.44141 -0.00126 0.00000 -0.19487 -0.19385 -2.63526 D22 1.83595 -0.00105 0.00000 -0.19950 -0.19933 1.63661 D23 1.32064 0.00089 0.00000 -0.09391 -0.09393 1.22671 D24 -0.81394 -0.00017 0.00000 -0.11694 -0.11639 -0.93033 D25 -2.81977 0.00004 0.00000 -0.12156 -0.12187 -2.94164 D26 3.12191 0.00048 0.00000 -0.07533 -0.07625 3.04566 D27 0.98733 -0.00058 0.00000 -0.09836 -0.09871 0.88862 D28 -1.01850 -0.00038 0.00000 -0.10298 -0.10419 -1.12269 D29 1.26816 0.00110 0.00000 -0.06071 -0.06037 1.20779 D30 -1.67449 0.00007 0.00000 -0.10393 -0.10380 -1.77830 D31 3.00151 0.00091 0.00000 -0.06719 -0.06782 2.93369 D32 0.05886 -0.00012 0.00000 -0.11041 -0.11126 -0.05240 D33 -0.62897 -0.00056 0.00000 0.01271 0.01370 -0.61527 D34 2.71156 -0.00159 0.00000 -0.03050 -0.02973 2.68183 D35 -0.93730 0.00022 0.00000 -0.01603 -0.01540 -0.95270 D36 1.30793 0.00024 0.00000 -0.02685 -0.02643 1.28149 D37 -2.92412 0.00238 0.00000 0.01493 0.01482 -2.90930 D38 -3.03653 -0.00149 0.00000 -0.03935 -0.03883 -3.07536 D39 -0.79130 -0.00147 0.00000 -0.05018 -0.04987 -0.84116 D40 1.25985 0.00067 0.00000 -0.00840 -0.00862 1.25123 D41 1.13451 -0.00049 0.00000 0.00619 0.00499 1.13950 D42 -2.90345 -0.00048 0.00000 -0.00463 -0.00604 -2.90949 D43 -0.85230 0.00167 0.00000 0.03715 0.03520 -0.81710 D44 3.00941 0.00014 0.00000 -0.14664 -0.14757 2.86184 D45 -1.23693 -0.00058 0.00000 -0.16238 -0.16253 -1.39946 D46 0.83361 -0.00053 0.00000 -0.14499 -0.14568 0.68792 D47 1.23426 -0.00014 0.00000 -0.12371 -0.12319 1.11108 D48 -3.01208 -0.00086 0.00000 -0.13944 -0.13815 3.13296 D49 -0.94154 -0.00081 0.00000 -0.12205 -0.12130 -1.06284 D50 -0.61188 -0.00041 0.00000 -0.05650 -0.05773 -0.66961 D51 1.42496 -0.00113 0.00000 -0.07223 -0.07269 1.35227 D52 -2.78769 -0.00107 0.00000 -0.05484 -0.05584 -2.84353 D53 -0.12422 0.00013 0.00000 0.02895 0.02887 -0.09535 D54 -1.93087 0.00139 0.00000 0.06295 0.06254 -1.86833 D55 1.81180 0.00115 0.00000 -0.02730 -0.02743 1.78437 D56 1.68162 -0.00166 0.00000 0.03206 0.03200 1.71362 D57 -0.12503 -0.00040 0.00000 0.06605 0.06567 -0.05936 D58 -2.66554 -0.00063 0.00000 -0.02419 -0.02430 -2.68984 D59 -1.90061 -0.00230 0.00000 -0.01083 -0.01078 -1.91140 D60 2.57593 -0.00104 0.00000 0.02317 0.02289 2.59881 D61 0.03541 -0.00127 0.00000 -0.06708 -0.06708 -0.03167 D62 1.17920 0.00160 0.00000 0.11166 0.11205 1.29125 D63 -1.89572 0.00075 0.00000 0.02525 0.02568 -1.87004 D64 -0.49590 0.00112 0.00000 0.11890 0.11882 -0.37708 D65 2.71237 0.00027 0.00000 0.03249 0.03245 2.74482 D66 3.05409 0.00165 0.00000 0.15827 0.15779 -3.07131 D67 -0.02083 0.00080 0.00000 0.07187 0.07142 0.05059 D68 -1.22796 -0.00113 0.00000 0.06255 0.06270 -1.16526 D69 1.99482 -0.00193 0.00000 -0.01410 -0.01434 1.98049 D70 3.02112 0.00232 0.00000 0.11861 0.11934 3.14046 D71 -0.03928 0.00152 0.00000 0.04196 0.04231 0.00302 D72 0.41576 0.00244 0.00000 0.05399 0.05306 0.46882 D73 -2.64464 0.00164 0.00000 -0.02266 -0.02397 -2.66862 D74 -0.35617 0.00086 0.00000 0.21251 0.21273 -0.14344 D75 1.78214 0.00181 0.00000 0.23558 0.23529 2.01743 D76 -2.49756 0.00204 0.00000 0.25024 0.25088 -2.24668 D77 -2.53732 0.00001 0.00000 0.21941 0.21986 -2.31745 D78 -0.39901 0.00096 0.00000 0.24248 0.24242 -0.15659 D79 1.60447 0.00119 0.00000 0.25714 0.25801 1.86248 D80 1.68648 0.00069 0.00000 0.24150 0.24100 1.92748 D81 -2.45840 0.00165 0.00000 0.26457 0.26356 -2.19484 D82 -0.45492 0.00188 0.00000 0.27923 0.27915 -0.17577 D83 -0.00413 0.00018 0.00000 -0.04443 -0.04423 -0.04837 D84 -3.09332 -0.00054 0.00000 -0.11202 -0.11222 3.07765 D85 0.02592 -0.00084 0.00000 0.00330 0.00275 0.02867 D86 -3.05059 -0.00153 0.00000 -0.05898 -0.05905 -3.10964 Item Value Threshold Converged? Maximum Force 0.021992 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.390958 0.001800 NO RMS Displacement 0.075171 0.001200 NO Predicted change in Energy=-6.338116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836989 -0.682867 -0.140715 2 6 0 0.511132 -0.911130 0.145144 3 6 0 -0.401671 1.644898 0.219994 4 6 0 -1.305087 0.631945 -0.129368 5 1 0 -1.469301 -1.495103 -0.528445 6 1 0 -2.301626 0.874704 -0.524483 7 6 0 1.156178 0.089211 -1.696580 8 1 0 0.675378 -0.682710 -2.301363 9 6 0 0.758015 1.426231 -1.582099 10 1 0 -0.061373 1.908918 -2.120260 11 1 0 -0.651075 2.705819 0.060753 12 1 0 0.947152 -1.904405 -0.051222 13 6 0 0.631617 1.349099 1.256481 14 1 0 1.448170 2.119206 1.229259 15 1 0 0.128166 1.445171 2.259965 16 6 0 1.212966 -0.045942 1.138147 17 1 0 2.306994 0.020418 0.886600 18 1 0 1.154831 -0.554268 2.140756 19 6 0 2.625036 0.045972 -1.452095 20 6 0 1.972835 2.214285 -1.221293 21 8 0 2.198738 3.393911 -1.004493 22 8 0 3.477271 -0.826757 -1.488108 23 8 0 3.075368 1.342361 -1.129531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396871 0.000000 3 C 2.395434 2.715159 0.000000 4 C 1.395699 2.398976 1.401531 0.000000 5 H 1.099945 2.171834 3.399941 2.170382 0.000000 6 H 2.172203 3.398413 2.181118 1.099153 2.511725 7 C 2.643773 2.192878 2.918957 2.967918 3.281422 8 H 2.637357 2.462631 3.596531 3.219956 2.898770 9 C 3.011631 2.916775 2.154118 2.645318 3.821690 10 H 3.352242 3.662306 2.379559 2.672290 4.012916 11 H 3.399757 3.800022 1.101415 2.182850 4.320231 12 H 2.164098 1.102393 3.806630 3.392898 2.496901 13 C 2.870165 2.521551 1.493146 2.487109 3.960972 14 H 3.866574 3.352055 2.159975 3.411486 4.966325 15 H 3.350125 3.189245 2.117097 2.902493 4.355725 16 C 2.498695 1.492372 2.511772 2.899434 3.474500 17 H 3.381510 2.154682 3.228028 3.801747 4.308080 18 H 3.031336 2.127008 3.308830 3.551304 3.859517 19 C 3.773134 2.817057 3.809646 4.187940 4.471201 20 C 4.178068 3.711057 2.835452 3.800115 5.107631 21 O 5.155761 4.764772 3.364601 4.546547 6.130545 22 O 4.522058 3.387125 4.906412 5.181209 5.082934 23 O 4.515069 3.643944 3.741998 4.549001 5.391338 6 7 8 9 10 6 H 0.000000 7 C 3.734597 0.000000 8 H 3.800709 1.092151 0.000000 9 C 3.283921 1.399737 2.229754 0.000000 10 H 2.938509 2.230082 2.700395 1.092703 0.000000 11 H 2.533733 3.633321 4.338340 2.514327 2.395750 12 H 4.301393 2.593338 2.574789 3.670490 4.454152 13 C 3.464217 3.253160 4.097367 2.842439 3.492279 14 H 4.322657 3.573048 4.573098 2.976618 3.679975 15 H 3.739315 4.306935 5.062908 3.893395 4.408782 16 C 3.995533 2.838516 3.539026 3.126342 4.007822 17 H 4.894930 2.828768 3.649612 3.235757 4.268115 18 H 4.592663 3.890915 4.469765 4.235504 5.069783 19 C 5.081266 1.489694 2.247977 2.325464 3.336736 20 C 4.533326 2.325676 3.352988 1.492313 2.244860 21 O 5.179777 3.533689 4.541072 2.506207 2.925448 22 O 6.100753 2.503983 2.921085 3.532583 4.517248 23 O 5.431101 2.361191 3.351725 2.362621 3.337915 11 12 13 14 15 11 H 0.000000 12 H 4.880680 0.000000 13 C 2.217150 3.520644 0.000000 14 H 2.473125 4.252069 1.122748 0.000000 15 H 2.651978 4.151143 1.126798 1.805295 0.000000 16 C 3.493940 2.222418 1.515951 2.179790 2.158399 17 H 4.079654 2.536459 2.170044 2.293448 2.943356 18 H 4.268007 2.582783 2.162984 2.839778 2.250780 19 C 4.482901 2.929456 3.606694 3.587892 4.687378 20 C 2.961444 4.402807 2.947334 2.507891 4.014162 21 O 3.119239 5.526966 3.427700 2.679155 4.329150 22 O 5.649894 3.102817 4.512744 4.492219 5.515996 23 O 4.142725 4.029089 3.415409 2.969032 4.492801 16 17 18 19 20 16 C 0.000000 17 H 1.124534 0.000000 18 H 1.125611 1.797401 0.000000 19 C 2.951567 2.360360 3.928151 0.000000 20 C 3.354547 3.060708 4.431410 2.276009 0.000000 21 O 4.170761 3.868903 5.154654 3.404523 1.220472 22 O 3.554429 2.779657 4.317017 1.220351 3.403300 23 O 3.246274 2.530360 4.240336 1.409778 1.408634 21 22 23 21 O 0.000000 22 O 4.436504 0.000000 23 O 2.234496 2.234989 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 2.256449 0.898541 -0.569669 2 6 0 1.262225 1.399882 0.273791 3 6 0 1.467599 -1.292687 -0.009009 4 6 0 2.349168 -0.483754 -0.738907 5 1 0 2.837009 1.577672 -1.211237 6 1 0 2.987150 -0.909713 -1.526101 7 6 0 -0.333054 0.740508 -1.078624 8 1 0 0.012679 1.434279 -1.848002 9 6 0 -0.262236 -0.656697 -1.124092 10 1 0 0.101949 -1.262420 -1.957440 11 1 0 1.358467 -2.363929 -0.240624 12 1 0 1.039828 2.479598 0.269027 13 6 0 1.086125 -0.864296 1.369557 14 1 0 0.177258 -1.423719 1.718227 15 1 0 1.931839 -1.161276 2.052377 16 6 0 0.868421 0.631039 1.490744 17 1 0 -0.207273 0.837096 1.745696 18 1 0 1.473223 1.021244 2.356164 19 6 0 -1.494991 1.093462 -0.215772 20 6 0 -1.355110 -1.177959 -0.251791 21 8 0 -1.744867 -2.290232 0.065211 22 8 0 -2.039748 2.136250 0.108403 23 8 0 -2.062847 -0.090652 0.296955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226109 0.8790479 0.6749699 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 470.5665474770 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) = -0.493941581338E-01 A.U. after 16 cycles Convg = 0.4379D-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 0.003118075 -0.001087107 -0.000880230 2 6 -0.004877874 0.002337341 0.000827782 3 6 -0.002948173 -0.005586234 0.000039096 4 6 0.004159258 0.005798145 0.002843593 5 1 0.000015307 0.000258197 -0.000221221 6 1 0.000369713 0.000116986 -0.000144934 7 6 0.004489923 -0.008919931 0.000115583 8 1 -0.000306376 -0.000192092 0.000460540 9 6 -0.001635979 0.009918888 0.000388967 10 1 -0.000341498 -0.000291814 -0.001188053 11 1 -0.000944129 -0.000158738 0.001728257 12 1 0.001713553 0.001369752 0.000684788 13 6 -0.004528016 0.003071847 -0.001769863 14 1 0.000304056 -0.000142619 -0.000798156 15 1 0.000131289 0.001353334 0.000021570 16 6 0.002942831 -0.005405164 -0.001933835 17 1 0.000405722 -0.000825038 0.000677863 18 1 -0.000529324 -0.000744125 -0.000139556 19 6 -0.000501086 -0.001248779 -0.001021697 20 6 -0.000984755 0.000305643 0.000466481 21 8 -0.000066217 -0.000240816 0.000009708 22 8 -0.000122076 -0.000058148 0.000848564 23 8 0.000135775 0.000370472 -0.001015247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918888 RMS 0.002520839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007550017 RMS 0.001122236 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 13 24 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 --- -0.09149 0.00028 0.00213 0.00610 0.00693 Eigenvalues --- 0.00944 0.01174 0.01327 0.01755 0.01823 Eigenvalues --- 0.02004 0.02267 0.02569 0.02951 0.03035 Eigenvalues --- 0.03084 0.03360 0.03528 0.03694 0.03720 Eigenvalues --- 0.03868 0.03934 0.04187 0.04496 0.05069 Eigenvalues --- 0.05923 0.06270 0.06471 0.06987 0.07957 Eigenvalues --- 0.08809 0.10317 0.10892 0.11007 0.11587 Eigenvalues --- 0.12604 0.13600 0.15057 0.16496 0.21612 Eigenvalues --- 0.21913 0.24929 0.26284 0.30691 0.33006 Eigenvalues --- 0.33257 0.34872 0.38380 0.39075 0.39720 Eigenvalues --- 0.39748 0.40370 0.40519 0.40788 0.40862 Eigenvalues --- 0.43038 0.43933 0.44686 0.46691 0.53317 Eigenvalues --- 0.82261 0.96586 0.97430 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.63202 -0.57450 0.12753 -0.12499 0.11687 D58 D60 D46 D33 D3 1 0.11298 -0.11289 0.10743 -0.10611 0.10457 RFO step: Lambda0=3.108763703D-06 Lambda=-2.69292761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07318682 RMS(Int)= 0.00254294 Iteration 2 RMS(Cart)= 0.00314616 RMS(Int)= 0.00049032 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00049031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 -0.00240 0.00000 -0.02201 -0.02143 2.61828 R2 2.63749 0.00184 0.00000 0.00153 0.00238 2.63987 R3 2.07859 -0.00012 0.00000 0.00039 0.00039 2.07898 R4 4.14394 -0.00102 0.00000 -0.03391 -0.03398 4.10996 R5 2.08322 -0.00068 0.00000 0.00071 0.00071 2.08393 R6 2.82018 -0.00275 0.00000 -0.02189 -0.02182 2.79835 R7 2.64851 -0.00663 0.00000 -0.02929 -0.02908 2.61943 R8 4.07069 0.00120 0.00000 0.01825 0.01817 4.08886 R9 2.08137 -0.00019 0.00000 0.00438 0.00438 2.08575 R10 2.82164 -0.00265 0.00000 -0.01577 -0.01631 2.80533 R11 2.07710 -0.00026 0.00000 0.00179 0.00179 2.07889 R12 2.06387 0.00002 0.00000 -0.00119 -0.00119 2.06268 R13 2.64512 0.00755 0.00000 0.03815 0.03733 2.68245 R14 2.81511 -0.00110 0.00000 -0.01124 -0.01148 2.80363 R15 2.06491 0.00071 0.00000 0.00083 0.00083 2.06574 R16 2.82006 -0.00115 0.00000 -0.00587 -0.00595 2.81411 R17 2.12169 0.00014 0.00000 0.00287 0.00287 2.12455 R18 2.12934 0.00008 0.00000 -0.00161 -0.00161 2.12773 R19 2.86473 0.00464 0.00000 0.03583 0.03526 2.89999 R20 2.12506 0.00019 0.00000 0.00037 0.00037 2.12543 R21 2.12710 0.00024 0.00000 0.00096 0.00096 2.12806 R22 2.30613 -0.00007 0.00000 0.00066 0.00066 2.30679 R23 2.66409 0.00138 0.00000 0.00170 0.00210 2.66619 R24 2.30636 -0.00024 0.00000 -0.00047 -0.00047 2.30589 R25 2.66193 0.00121 0.00000 0.00097 0.00147 2.66340 A1 2.06685 0.00018 0.00000 -0.00440 -0.00520 2.06165 A2 2.10164 0.00009 0.00000 0.01127 0.01156 2.11321 A3 2.10099 -0.00017 0.00000 -0.00184 -0.00179 2.09920 A4 1.60828 -0.00060 0.00000 -0.01729 -0.01750 1.59078 A5 2.08576 0.00133 0.00000 0.02264 0.02277 2.10853 A6 2.08898 0.00014 0.00000 0.01647 0.01584 2.10481 A7 1.71639 -0.00086 0.00000 -0.02544 -0.02501 1.69138 A8 1.72747 0.00142 0.00000 0.01819 0.01829 1.74577 A9 2.04303 -0.00143 0.00000 -0.02893 -0.02885 2.01418 A10 1.63596 -0.00015 0.00000 -0.02415 -0.02420 1.61176 A11 2.11084 0.00014 0.00000 -0.03048 -0.02972 2.08112 A12 2.06681 -0.00016 0.00000 0.02661 0.02577 2.09259 A13 1.66969 0.00007 0.00000 0.04900 0.04915 1.71884 A14 1.75998 0.00058 0.00000 -0.01375 -0.01363 1.74635 A15 2.03519 -0.00017 0.00000 -0.00109 -0.00086 2.03433 A16 2.05635 0.00103 0.00000 0.01152 0.01037 2.06672 A17 2.10507 -0.00028 0.00000 -0.00987 -0.00938 2.09569 A18 2.11110 -0.00073 0.00000 -0.00566 -0.00542 2.10568 A19 1.58396 -0.00016 0.00000 -0.01712 -0.01688 1.56708 A20 1.85811 -0.00054 0.00000 0.01950 0.01867 1.87678 A21 1.71021 0.00065 0.00000 -0.00889 -0.00813 1.70208 A22 2.20829 0.00002 0.00000 -0.00660 -0.00627 2.20203 A23 2.09953 0.00023 0.00000 0.01083 0.01101 2.11054 A24 1.87002 -0.00018 0.00000 -0.00018 -0.00071 1.86931 A25 1.89497 -0.00131 0.00000 -0.02591 -0.02675 1.86822 A26 1.53427 0.00057 0.00000 0.03040 0.03066 1.56493 A27 1.75420 0.00102 0.00000 0.01519 0.01567 1.76988 A28 2.20802 0.00005 0.00000 -0.00400 -0.00368 2.20435 A29 1.86777 -0.00055 0.00000 -0.00666 -0.00693 1.86084 A30 2.09006 0.00041 0.00000 0.00040 0.00012 2.09018 A31 1.92899 -0.00019 0.00000 -0.00374 -0.00293 1.92606 A32 1.86723 -0.00071 0.00000 -0.00006 0.00057 1.86780 A33 1.97523 0.00070 0.00000 0.00610 0.00356 1.97879 A34 1.86299 0.00003 0.00000 -0.00188 -0.00222 1.86077 A35 1.92880 -0.00008 0.00000 -0.01085 -0.01013 1.91867 A36 1.89581 0.00019 0.00000 0.01072 0.01148 1.90728 A37 1.98788 -0.00149 0.00000 -0.00848 -0.01033 1.97755 A38 1.92079 0.00025 0.00000 0.00051 0.00111 1.92190 A39 1.88239 -0.00002 0.00000 -0.00258 -0.00203 1.88036 A40 1.91372 0.00116 0.00000 0.01020 0.01086 1.92458 A41 1.90313 0.00052 0.00000 0.00129 0.00169 1.90481 A42 1.85057 -0.00038 0.00000 -0.00067 -0.00096 1.84961 A43 2.35251 0.00045 0.00000 0.00281 0.00276 2.35527 A44 1.90268 -0.00068 0.00000 0.00188 0.00077 1.90345 A45 2.02784 0.00024 0.00000 -0.00384 -0.00391 2.02394 A46 2.35185 0.00018 0.00000 -0.00189 -0.00202 2.34982 A47 1.90290 -0.00039 0.00000 0.00253 0.00170 1.90460 A48 2.02843 0.00021 0.00000 -0.00081 -0.00095 2.02748 A49 1.87997 0.00181 0.00000 0.00571 0.00572 1.88569 D1 -1.17098 -0.00172 0.00000 -0.03848 -0.03821 -1.20919 D2 -2.93094 -0.00057 0.00000 -0.00224 -0.00165 -2.93258 D3 0.60232 -0.00040 0.00000 -0.02499 -0.02495 0.57737 D4 1.79421 -0.00108 0.00000 -0.00663 -0.00620 1.78800 D5 0.03425 0.00007 0.00000 0.02961 0.03036 0.06461 D6 -2.71568 0.00025 0.00000 0.00686 0.00706 -2.70862 D7 -0.04189 0.00048 0.00000 0.04359 0.04433 0.00244 D8 2.94476 0.00056 0.00000 0.01419 0.01472 2.95949 D9 -3.00714 -0.00019 0.00000 0.01038 0.01119 -2.99595 D10 -0.02049 -0.00011 0.00000 -0.01901 -0.01842 -0.03891 D11 -1.13347 -0.00050 0.00000 -0.03050 -0.03100 -1.16447 D12 1.11191 -0.00067 0.00000 -0.03930 -0.03974 1.07216 D13 3.04225 -0.00077 0.00000 -0.03768 -0.03871 3.00354 D14 0.96511 0.00064 0.00000 -0.01402 -0.01373 0.95138 D15 -3.07270 0.00046 0.00000 -0.02282 -0.02247 -3.09518 D16 -1.14236 0.00037 0.00000 -0.02120 -0.02144 -1.16380 D17 3.04639 -0.00071 0.00000 -0.04626 -0.04593 3.00046 D18 -0.99142 -0.00089 0.00000 -0.05506 -0.05467 -1.04609 D19 0.93892 -0.00098 0.00000 -0.05344 -0.05364 0.88528 D20 -0.47822 0.00048 0.00000 -0.06142 -0.06139 -0.53961 D21 -2.63526 -0.00016 0.00000 -0.06903 -0.06895 -2.70421 D22 1.63661 0.00017 0.00000 -0.06708 -0.06726 1.56935 D23 1.22671 0.00067 0.00000 -0.06699 -0.06706 1.15965 D24 -0.93033 0.00003 0.00000 -0.07460 -0.07463 -1.00496 D25 -2.94164 0.00035 0.00000 -0.07265 -0.07294 -3.01458 D26 3.04566 0.00006 0.00000 -0.09465 -0.09424 2.95143 D27 0.88862 -0.00058 0.00000 -0.10227 -0.10180 0.78682 D28 -1.12269 -0.00026 0.00000 -0.10031 -0.10011 -1.22280 D29 1.20779 0.00059 0.00000 0.00046 0.00021 1.20800 D30 -1.77830 0.00047 0.00000 0.03035 0.03035 -1.74795 D31 2.93369 0.00061 0.00000 0.03835 0.03844 2.97212 D32 -0.05240 0.00049 0.00000 0.06824 0.06857 0.01618 D33 -0.61527 0.00005 0.00000 0.02474 0.02534 -0.58994 D34 2.68183 -0.00007 0.00000 0.05463 0.05547 2.73730 D35 -0.95270 -0.00018 0.00000 -0.05645 -0.05622 -1.00892 D36 1.28149 -0.00018 0.00000 -0.05427 -0.05417 1.22732 D37 -2.90930 0.00042 0.00000 -0.04701 -0.04619 -2.95549 D38 -3.07536 -0.00031 0.00000 -0.02850 -0.02840 -3.10376 D39 -0.84116 -0.00031 0.00000 -0.02631 -0.02636 -0.86753 D40 1.25123 0.00029 0.00000 -0.01906 -0.01838 1.23285 D41 1.13950 -0.00028 0.00000 -0.03770 -0.03789 1.10161 D42 -2.90949 -0.00028 0.00000 -0.03551 -0.03585 -2.94534 D43 -0.81710 0.00032 0.00000 -0.02826 -0.02786 -0.84496 D44 2.86184 -0.00013 0.00000 -0.12592 -0.12654 2.73530 D45 -1.39946 -0.00059 0.00000 -0.13013 -0.13038 -1.52984 D46 0.68792 -0.00041 0.00000 -0.11325 -0.11357 0.57436 D47 1.11108 -0.00024 0.00000 -0.09732 -0.09709 1.01399 D48 3.13296 -0.00070 0.00000 -0.10153 -0.10093 3.03203 D49 -1.06284 -0.00052 0.00000 -0.08465 -0.08412 -1.14696 D50 -0.66961 -0.00060 0.00000 -0.14616 -0.14623 -0.81584 D51 1.35227 -0.00106 0.00000 -0.15037 -0.15007 1.20221 D52 -2.84353 -0.00087 0.00000 -0.13349 -0.13326 -2.97679 D53 -0.09535 0.00001 0.00000 0.06103 0.06115 -0.03420 D54 -1.86833 0.00029 0.00000 0.04367 0.04404 -1.82429 D55 1.78437 0.00036 0.00000 0.06423 0.06463 1.84900 D56 1.71362 -0.00065 0.00000 0.05124 0.05104 1.76466 D57 -0.05936 -0.00036 0.00000 0.03387 0.03393 -0.02542 D58 -2.68984 -0.00030 0.00000 0.05444 0.05452 -2.63532 D59 -1.91140 -0.00044 0.00000 0.06337 0.06316 -1.84824 D60 2.59881 -0.00015 0.00000 0.04600 0.04605 2.64486 D61 -0.03167 -0.00008 0.00000 0.06657 0.06664 0.03497 D62 1.29125 -0.00010 0.00000 -0.14366 -0.14311 1.14813 D63 -1.87004 0.00010 0.00000 -0.08659 -0.08592 -1.95596 D64 -0.37708 -0.00034 0.00000 -0.12035 -0.12039 -0.49747 D65 2.74482 -0.00015 0.00000 -0.06328 -0.06320 2.68162 D66 -3.07131 -0.00048 0.00000 -0.12605 -0.12625 3.08563 D67 0.05059 -0.00028 0.00000 -0.06898 -0.06906 -0.01846 D68 -1.16526 -0.00094 0.00000 -0.12277 -0.12331 -1.28856 D69 1.98049 -0.00084 0.00000 -0.06828 -0.06892 1.91157 D70 3.14046 0.00026 0.00000 -0.09839 -0.09803 3.04244 D71 0.00302 0.00036 0.00000 -0.04389 -0.04364 -0.04062 D72 0.46882 0.00042 0.00000 -0.07814 -0.07792 0.39090 D73 -2.66862 0.00052 0.00000 -0.02364 -0.02354 -2.69215 D74 -0.14344 0.00021 0.00000 0.12028 0.12022 -0.02321 D75 2.01743 0.00037 0.00000 0.12267 0.12249 2.13993 D76 -2.24668 0.00085 0.00000 0.12826 0.12839 -2.11829 D77 -2.31745 0.00000 0.00000 0.12908 0.12927 -2.18819 D78 -0.15659 0.00015 0.00000 0.13147 0.13154 -0.02505 D79 1.86248 0.00063 0.00000 0.13706 0.13743 1.99992 D80 1.92748 -0.00011 0.00000 0.13118 0.13101 2.05849 D81 -2.19484 0.00004 0.00000 0.13357 0.13328 -2.06156 D82 -0.17577 0.00053 0.00000 0.13916 0.13918 -0.03659 D83 -0.04837 0.00043 0.00000 0.04073 0.04123 -0.00714 D84 3.07765 0.00059 0.00000 0.08593 0.08632 -3.11922 D85 0.02867 -0.00051 0.00000 0.00043 0.00050 0.02917 D86 -3.10964 -0.00043 0.00000 0.04358 0.04362 -3.06601 Item Value Threshold Converged? Maximum Force 0.007550 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.409705 0.001800 NO RMS Displacement 0.073253 0.001200 NO Predicted change in Energy=-2.081436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827155 -0.676339 -0.184632 2 6 0 0.499570 -0.924702 0.128122 3 6 0 -0.388927 1.631851 0.258010 4 6 0 -1.284292 0.641908 -0.115792 5 1 0 -1.468089 -1.464290 -0.607323 6 1 0 -2.274116 0.903871 -0.518098 7 6 0 1.161064 0.096085 -1.674818 8 1 0 0.706496 -0.689321 -2.281385 9 6 0 0.725810 1.444339 -1.586966 10 1 0 -0.110949 1.890964 -2.130403 11 1 0 -0.685134 2.690783 0.162350 12 1 0 0.959444 -1.901575 -0.096217 13 6 0 0.682157 1.328343 1.240075 14 1 0 1.537603 2.048009 1.120642 15 1 0 0.250679 1.508279 2.264382 16 6 0 1.196631 -0.114855 1.153350 17 1 0 2.305347 -0.122609 0.964382 18 1 0 1.048355 -0.620104 2.148781 19 6 0 2.615215 0.086974 -1.380741 20 6 0 1.932955 2.262839 -1.286187 21 8 0 2.156534 3.458819 -1.193494 22 8 0 3.467496 -0.780059 -1.271302 23 8 0 3.046036 1.409757 -1.145690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385532 0.000000 3 C 2.390757 2.709661 0.000000 4 C 1.396957 2.386614 1.386144 0.000000 5 H 1.100150 2.168806 3.391089 2.170589 0.000000 6 H 2.168400 3.384466 2.164772 1.100103 2.503163 7 C 2.601982 2.174896 2.914940 2.950975 3.238328 8 H 2.597812 2.429804 3.610585 3.228809 2.851646 9 C 2.979180 2.933439 2.163732 2.617013 3.772667 10 H 3.300003 3.660825 2.418456 2.644907 3.926746 11 H 3.387931 3.804789 1.103732 2.152729 4.297679 12 H 2.168169 1.102766 3.798511 3.391761 2.519001 13 C 2.885579 2.519124 1.484517 2.485255 3.979352 14 H 3.836390 3.301456 2.151473 3.386588 4.935209 15 H 3.454266 3.247299 2.109477 2.961750 4.476273 16 C 2.490216 1.480824 2.523215 2.887628 3.467230 17 H 3.382221 2.145580 3.291839 3.825803 4.302231 18 H 2.994247 2.115894 3.272934 3.487435 3.826389 19 C 3.723337 2.788568 3.754600 4.136932 4.435986 20 C 4.179760 3.770315 2.858991 3.787865 5.091115 21 O 5.198051 4.869030 3.453122 4.575556 6.141539 22 O 4.431212 3.284492 4.798761 5.092807 5.026832 23 O 4.503003 3.681954 3.717347 4.516860 5.378412 6 7 8 9 10 6 H 0.000000 7 C 3.713621 0.000000 8 H 3.812019 1.091522 0.000000 9 C 3.230192 1.419490 2.243902 0.000000 10 H 2.872834 2.246589 2.710882 1.093143 0.000000 11 H 2.486148 3.676423 4.396997 2.569920 2.495219 12 H 4.301676 2.554071 2.511673 3.670430 4.434749 13 C 3.465675 3.200689 4.058601 2.829757 3.507946 14 H 4.303919 3.430216 4.444941 2.890426 3.648517 15 H 3.805535 4.282568 5.069636 3.881071 4.426212 16 C 3.984674 2.836247 3.516767 3.187803 4.064001 17 H 4.921676 2.884889 3.662307 3.385209 4.412556 18 H 4.524771 3.891727 4.443875 4.280393 5.095180 19 C 5.031604 1.483617 2.248778 2.335556 3.353855 20 C 4.487338 2.332739 3.348114 1.489164 2.242439 21 O 5.158932 3.539861 4.526940 2.501984 2.911606 22 O 6.030675 2.500016 2.941364 3.544635 4.547272 23 O 5.380874 2.357717 3.342062 2.362069 3.341821 11 12 13 14 15 11 H 0.000000 12 H 4.884797 0.000000 13 C 2.210705 3.506413 0.000000 14 H 2.504404 4.173035 1.124265 0.000000 15 H 2.587005 4.207360 1.125946 1.804334 0.000000 16 C 3.520614 2.193182 1.534609 2.189820 2.182609 17 H 4.183467 2.470030 2.194541 2.307689 2.927704 18 H 4.232358 2.586521 2.180892 2.900906 2.275888 19 C 4.478085 2.888929 3.485167 3.356161 4.571439 20 C 3.022546 4.439155 2.969812 2.448526 4.000744 21 O 3.240875 5.600970 3.554571 2.780051 4.403838 22 O 5.598789 2.988134 4.302382 4.176584 5.299572 23 O 4.156154 4.052182 3.359528 2.796247 4.410478 16 17 18 19 20 16 C 0.000000 17 H 1.124731 0.000000 18 H 1.126119 1.797312 0.000000 19 C 2.911139 2.374773 3.925880 0.000000 20 C 3.485246 3.300621 4.570873 2.282281 0.000000 21 O 4.381807 4.183922 5.388550 3.408048 1.220225 22 O 3.387958 2.604057 4.192230 1.220699 3.407971 23 O 3.321193 2.710935 4.354837 1.410889 1.409410 21 22 23 21 O 0.000000 22 O 4.437654 0.000000 23 O 2.234313 2.233541 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 2.297954 0.634340 -0.681237 2 6 0 1.397609 1.317140 0.120551 3 6 0 1.345279 -1.391768 0.157225 4 6 0 2.270919 -0.762197 -0.660226 5 1 0 2.921220 1.166041 -1.415515 6 1 0 2.845244 -1.335936 -1.402656 7 6 0 -0.265909 0.672471 -1.123347 8 1 0 0.121630 1.275060 -1.946828 9 6 0 -0.313316 -0.745325 -1.072779 10 1 0 0.010542 -1.432126 -1.859152 11 1 0 1.199721 -2.482120 0.066849 12 1 0 1.242143 2.402009 -0.001850 13 6 0 0.962670 -0.776181 1.452776 14 1 0 -0.048440 -1.145137 1.777582 15 1 0 1.700466 -1.140480 2.221344 16 6 0 0.975659 0.758126 1.425273 17 1 0 -0.034786 1.161533 1.710376 18 1 0 1.692079 1.135353 2.207953 19 6 0 -1.361406 1.176779 -0.259241 20 6 0 -1.474937 -1.102188 -0.212027 21 8 0 -2.023660 -2.147227 0.097401 22 8 0 -1.742016 2.281479 0.094144 23 8 0 -2.066444 0.079326 0.278466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186855 0.8856498 0.6782926 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 470.9176024474 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) = -0.494136875109E-01 A.U. after 16 cycles Convg = 0.6666D-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 -0.008909112 -0.001517596 0.001039096 2 6 0.005095084 -0.005908686 -0.002639779 3 6 0.000445385 0.007026094 0.000373086 4 6 -0.007360118 -0.004613174 -0.003264844 5 1 0.000567514 0.000272026 -0.000878291 6 1 -0.000485019 -0.000227186 0.000642315 7 6 -0.003414378 0.010475584 -0.000358782 8 1 -0.000093428 0.000234693 -0.000514530 9 6 0.004886152 -0.008969889 -0.002466821 10 1 0.000036420 -0.001082479 0.000151747 11 1 0.002260873 0.000335554 0.000185087 12 1 -0.000595884 -0.001071158 0.000192770 13 6 0.005607172 -0.006141457 0.001805146 14 1 -0.000189497 -0.000742235 0.000055876 15 1 0.000940703 -0.000614345 0.000317883 16 6 0.000196225 0.010643391 0.005093314 17 1 -0.000315851 0.001125313 0.000883327 18 1 -0.000548517 0.000494793 -0.000054377 19 6 0.001107687 0.001807783 0.001562851 20 6 -0.000074602 -0.001303113 -0.002921004 21 8 -0.000169051 0.000188148 0.002244573 22 8 0.000832710 -0.000260149 -0.001649989 23 8 0.000179532 -0.000151909 0.000201347 ------------------------------------------------------------------- Cartesian Forces: Max 0.010643391 RMS 0.003342146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009233737 RMS 0.001669017 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 18 23 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 --- -0.09174 0.00156 0.00176 0.00390 0.00780 Eigenvalues --- 0.01021 0.01205 0.01301 0.01765 0.01880 Eigenvalues --- 0.02058 0.02262 0.02667 0.02937 0.03040 Eigenvalues --- 0.03111 0.03373 0.03527 0.03689 0.03779 Eigenvalues --- 0.03872 0.03991 0.04198 0.04622 0.05174 Eigenvalues --- 0.05934 0.06295 0.06543 0.06990 0.08021 Eigenvalues --- 0.09090 0.10395 0.10932 0.11026 0.11594 Eigenvalues --- 0.12670 0.13647 0.15151 0.16491 0.21881 Eigenvalues --- 0.22093 0.24980 0.26500 0.30701 0.33118 Eigenvalues --- 0.33713 0.34929 0.38755 0.39134 0.39721 Eigenvalues --- 0.39750 0.40373 0.40530 0.40802 0.40879 Eigenvalues --- 0.43328 0.43957 0.45058 0.47246 0.53954 Eigenvalues --- 0.82300 0.96591 0.97434 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 -0.63204 -0.57387 -0.12871 0.12437 0.11632 D60 D46 D58 D33 D3 1 -0.11461 0.11136 0.10927 -0.10819 0.10671 RFO step: Lambda0=4.726220860D-05 Lambda=-1.97108311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02376933 RMS(Int)= 0.00032622 Iteration 2 RMS(Cart)= 0.00037281 RMS(Int)= 0.00007294 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61828 0.00758 0.00000 0.01889 0.01892 2.63719 R2 2.63987 -0.00015 0.00000 -0.00041 -0.00036 2.63951 R3 2.07898 -0.00019 0.00000 -0.00137 -0.00137 2.07761 R4 4.10996 0.00397 0.00000 0.00488 0.00479 4.11474 R5 2.08393 0.00066 0.00000 -0.00100 -0.00100 2.08293 R6 2.79835 0.00769 0.00000 0.01832 0.01830 2.81665 R7 2.61943 0.00923 0.00000 0.01772 0.01775 2.63718 R8 4.08886 0.00214 0.00000 0.00214 0.00221 4.09108 R9 2.08575 -0.00030 0.00000 -0.00268 -0.00268 2.08307 R10 2.80533 0.00440 0.00000 0.01207 0.01206 2.81740 R11 2.07889 0.00015 0.00000 -0.00120 -0.00120 2.07770 R12 2.06268 0.00016 0.00000 0.00181 0.00181 2.06448 R13 2.68245 -0.00769 0.00000 -0.01830 -0.01836 2.66409 R14 2.80363 0.00226 0.00000 0.00824 0.00822 2.81185 R15 2.06574 -0.00055 0.00000 -0.00072 -0.00072 2.06502 R16 2.81411 0.00003 0.00000 -0.00066 -0.00066 2.81345 R17 2.12455 -0.00063 0.00000 -0.00063 -0.00063 2.12392 R18 2.12773 -0.00017 0.00000 0.00051 0.00051 2.12824 R19 2.89999 -0.00754 0.00000 -0.02833 -0.02836 2.87163 R20 2.12543 -0.00047 0.00000 -0.00101 -0.00101 2.12442 R21 2.12806 -0.00020 0.00000 0.00007 0.00007 2.12813 R22 2.30679 0.00062 0.00000 -0.00013 -0.00013 2.30665 R23 2.66619 -0.00189 0.00000 -0.00238 -0.00235 2.66384 R24 2.30589 0.00032 0.00000 0.00051 0.00051 2.30640 R25 2.66340 -0.00134 0.00000 0.00013 0.00016 2.66356 A1 2.06165 -0.00129 0.00000 0.00065 0.00056 2.06221 A2 2.11321 0.00043 0.00000 -0.00580 -0.00585 2.10736 A3 2.09920 0.00073 0.00000 0.00246 0.00239 2.10159 A4 1.59078 0.00145 0.00000 0.02360 0.02357 1.61435 A5 2.10853 -0.00096 0.00000 -0.00399 -0.00430 2.10423 A6 2.10481 -0.00019 0.00000 -0.01549 -0.01554 2.08927 A7 1.69138 0.00087 0.00000 0.01057 0.01065 1.70203 A8 1.74577 -0.00205 0.00000 -0.00716 -0.00708 1.73869 A9 2.01418 0.00101 0.00000 0.00949 0.00939 2.02357 A10 1.61176 0.00101 0.00000 0.01103 0.01104 1.62280 A11 2.08112 -0.00011 0.00000 0.02195 0.02204 2.10316 A12 2.09259 0.00074 0.00000 -0.00439 -0.00443 2.08815 A13 1.71884 0.00028 0.00000 -0.01045 -0.01065 1.70819 A14 1.74635 -0.00137 0.00000 -0.00511 -0.00511 1.74124 A15 2.03433 -0.00059 0.00000 -0.01527 -0.01534 2.01900 A16 2.06672 -0.00146 0.00000 -0.00573 -0.00576 2.06096 A17 2.09569 0.00045 0.00000 0.00561 0.00560 2.10129 A18 2.10568 0.00097 0.00000 0.00173 0.00173 2.10741 A19 1.56708 0.00012 0.00000 0.00064 0.00076 1.56784 A20 1.87678 0.00043 0.00000 -0.00118 -0.00140 1.87538 A21 1.70208 0.00004 0.00000 0.02715 0.02726 1.72934 A22 2.20203 -0.00007 0.00000 -0.00371 -0.00376 2.19827 A23 2.11054 -0.00031 0.00000 -0.00776 -0.00792 2.10261 A24 1.86931 0.00008 0.00000 -0.00044 -0.00058 1.86873 A25 1.86822 0.00146 0.00000 0.00730 0.00724 1.87546 A26 1.56493 -0.00059 0.00000 0.00008 0.00016 1.56509 A27 1.76988 -0.00131 0.00000 -0.02202 -0.02197 1.74791 A28 2.20435 -0.00007 0.00000 -0.00561 -0.00564 2.19870 A29 1.86084 0.00038 0.00000 0.00483 0.00484 1.86569 A30 2.09018 -0.00012 0.00000 0.00775 0.00769 2.09786 A31 1.92606 0.00024 0.00000 -0.00239 -0.00235 1.92371 A32 1.86780 0.00033 0.00000 0.00447 0.00447 1.87228 A33 1.97879 0.00064 0.00000 0.00372 0.00363 1.98242 A34 1.86077 0.00008 0.00000 -0.00491 -0.00492 1.85585 A35 1.91867 -0.00092 0.00000 0.00097 0.00100 1.91967 A36 1.90728 -0.00039 0.00000 -0.00234 -0.00233 1.90495 A37 1.97755 0.00100 0.00000 0.00484 0.00473 1.98228 A38 1.92190 0.00051 0.00000 0.00197 0.00200 1.92389 A39 1.88036 -0.00007 0.00000 -0.00711 -0.00706 1.87330 A40 1.92458 -0.00156 0.00000 -0.00547 -0.00543 1.91915 A41 1.90481 -0.00017 0.00000 0.00180 0.00182 1.90664 A42 1.84961 0.00027 0.00000 0.00392 0.00391 1.85352 A43 2.35527 -0.00016 0.00000 -0.00093 -0.00100 2.35427 A44 1.90345 0.00048 0.00000 -0.00049 -0.00058 1.90287 A45 2.02394 -0.00030 0.00000 0.00214 0.00206 2.02599 A46 2.34982 -0.00025 0.00000 0.00327 0.00304 2.35286 A47 1.90460 0.00113 0.00000 -0.00031 -0.00052 1.90408 A48 2.02748 -0.00085 0.00000 -0.00110 -0.00133 2.02615 A49 1.88569 -0.00204 0.00000 -0.00251 -0.00245 1.88324 D1 -1.20919 0.00179 0.00000 0.01625 0.01636 -1.19283 D2 -2.93258 0.00000 0.00000 -0.00998 -0.00985 -2.94243 D3 0.57737 0.00024 0.00000 0.01992 0.01978 0.59715 D4 1.78800 0.00085 0.00000 -0.00467 -0.00456 1.78344 D5 0.06461 -0.00095 0.00000 -0.03090 -0.03076 0.03385 D6 -2.70862 -0.00070 0.00000 -0.00100 -0.00114 -2.70976 D7 0.00244 -0.00032 0.00000 -0.00341 -0.00347 -0.00103 D8 2.95949 -0.00043 0.00000 0.00650 0.00645 2.96594 D9 -2.99595 0.00064 0.00000 0.01804 0.01808 -2.97787 D10 -0.03891 0.00052 0.00000 0.02796 0.02801 -0.01090 D11 -1.16447 0.00064 0.00000 -0.02395 -0.02400 -1.18846 D12 1.07216 0.00071 0.00000 -0.02798 -0.02808 1.04409 D13 3.00354 0.00093 0.00000 -0.01825 -0.01837 2.98517 D14 0.95138 -0.00003 0.00000 -0.02334 -0.02320 0.92818 D15 -3.09518 0.00005 0.00000 -0.02737 -0.02728 -3.12246 D16 -1.16380 0.00027 0.00000 -0.01764 -0.01758 -1.18138 D17 3.00046 0.00078 0.00000 -0.01233 -0.01229 2.98817 D18 -1.04609 0.00086 0.00000 -0.01636 -0.01637 -1.06246 D19 0.88528 0.00108 0.00000 -0.00663 -0.00667 0.87862 D20 -0.53961 -0.00111 0.00000 -0.02828 -0.02825 -0.56786 D21 -2.70421 -0.00019 0.00000 -0.02615 -0.02612 -2.73034 D22 1.56935 -0.00074 0.00000 -0.02790 -0.02789 1.54147 D23 1.15965 -0.00070 0.00000 -0.00859 -0.00863 1.15102 D24 -1.00496 0.00022 0.00000 -0.00646 -0.00650 -1.01146 D25 -3.01458 -0.00033 0.00000 -0.00821 -0.00827 -3.02284 D26 2.95143 -0.00050 0.00000 0.00246 0.00252 2.95394 D27 0.78682 0.00043 0.00000 0.00458 0.00464 0.79146 D28 -1.22280 -0.00012 0.00000 0.00284 0.00288 -1.21992 D29 1.20800 -0.00117 0.00000 -0.00871 -0.00875 1.19925 D30 -1.74795 -0.00100 0.00000 -0.01910 -0.01913 -1.76708 D31 2.97212 -0.00028 0.00000 -0.01109 -0.01108 2.96105 D32 0.01618 -0.00010 0.00000 -0.02148 -0.02146 -0.00528 D33 -0.58994 -0.00031 0.00000 -0.00859 -0.00860 -0.59854 D34 2.73730 -0.00013 0.00000 -0.01898 -0.01898 2.71832 D35 -1.00892 -0.00087 0.00000 -0.01898 -0.01897 -1.02789 D36 1.22732 -0.00084 0.00000 -0.02326 -0.02326 1.20406 D37 -2.95549 -0.00124 0.00000 -0.01775 -0.01767 -2.97316 D38 -3.10376 -0.00100 0.00000 -0.04213 -0.04211 3.13731 D39 -0.86753 -0.00096 0.00000 -0.04641 -0.04640 -0.91392 D40 1.23285 -0.00137 0.00000 -0.04090 -0.04081 1.19204 D41 1.10161 -0.00009 0.00000 -0.02173 -0.02178 1.07983 D42 -2.94534 -0.00006 0.00000 -0.02601 -0.02607 -2.97141 D43 -0.84496 -0.00046 0.00000 -0.02049 -0.02048 -0.86545 D44 2.73530 0.00022 0.00000 0.00473 0.00476 2.74006 D45 -1.52984 0.00063 0.00000 0.00016 0.00019 -1.52964 D46 0.57436 0.00077 0.00000 0.00256 0.00258 0.57694 D47 1.01399 -0.00034 0.00000 -0.00405 -0.00403 1.00996 D48 3.03203 0.00007 0.00000 -0.00861 -0.00859 3.02344 D49 -1.14696 0.00021 0.00000 -0.00622 -0.00620 -1.15316 D50 -0.81584 0.00030 0.00000 0.01581 0.01576 -0.80008 D51 1.20221 0.00071 0.00000 0.01124 0.01120 1.21340 D52 -2.97679 0.00084 0.00000 0.01364 0.01359 -2.96320 D53 -0.03420 0.00033 0.00000 0.02437 0.02440 -0.00980 D54 -1.82429 -0.00006 0.00000 0.02096 0.02098 -1.80330 D55 1.84900 -0.00039 0.00000 0.00465 0.00470 1.85370 D56 1.76466 0.00081 0.00000 0.02242 0.02241 1.78708 D57 -0.02542 0.00043 0.00000 0.01901 0.01899 -0.00643 D58 -2.63532 0.00009 0.00000 0.00270 0.00271 -2.63261 D59 -1.84824 0.00008 0.00000 -0.00541 -0.00540 -1.85363 D60 2.64486 -0.00030 0.00000 -0.00882 -0.00882 2.63605 D61 0.03497 -0.00063 0.00000 -0.02513 -0.02511 0.00986 D62 1.14813 0.00062 0.00000 0.03607 0.03609 1.18422 D63 -1.95596 0.00020 0.00000 0.01002 0.01003 -1.94593 D64 -0.49747 0.00050 0.00000 0.02011 0.02017 -0.47729 D65 2.68162 0.00008 0.00000 -0.00594 -0.00588 2.67574 D66 3.08563 0.00111 0.00000 0.04500 0.04495 3.13058 D67 -0.01846 0.00069 0.00000 0.01895 0.01889 0.00043 D68 -1.28856 0.00203 0.00000 0.06662 0.06664 -1.22192 D69 1.91157 0.00149 0.00000 0.02421 0.02420 1.93577 D70 3.04244 0.00084 0.00000 0.06585 0.06595 3.10838 D71 -0.04062 0.00029 0.00000 0.02345 0.02351 -0.01711 D72 0.39090 0.00053 0.00000 0.05561 0.05559 0.44649 D73 -2.69215 -0.00002 0.00000 0.01321 0.01315 -2.67901 D74 -0.02321 0.00022 0.00000 0.01729 0.01734 -0.00587 D75 2.13993 0.00042 0.00000 0.01924 0.01926 2.15919 D76 -2.11829 -0.00023 0.00000 0.02191 0.02195 -2.09635 D77 -2.18819 0.00013 0.00000 0.01697 0.01700 -2.17118 D78 -0.02505 0.00034 0.00000 0.01892 0.01892 -0.00613 D79 1.99992 -0.00031 0.00000 0.02159 0.02161 2.02152 D80 2.05849 0.00078 0.00000 0.02372 0.02373 2.08222 D81 -2.06156 0.00099 0.00000 0.02567 0.02565 -2.03591 D82 -0.03659 0.00034 0.00000 0.02834 0.02834 -0.00826 D83 -0.00714 -0.00050 0.00000 -0.00412 -0.00403 -0.01117 D84 -3.11922 -0.00083 0.00000 -0.02456 -0.02452 3.13945 D85 0.02917 0.00008 0.00000 -0.01185 -0.01182 0.01735 D86 -3.06601 -0.00036 0.00000 -0.04562 -0.04551 -3.11152 Item Value Threshold Converged? Maximum Force 0.009234 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.111166 0.001800 NO RMS Displacement 0.023754 0.001200 NO Predicted change in Energy=-1.013731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850626 -0.675487 -0.172672 2 6 0 0.489155 -0.929946 0.123601 3 6 0 -0.383286 1.635225 0.246844 4 6 0 -1.300147 0.645482 -0.109942 5 1 0 -1.492013 -1.462168 -0.595153 6 1 0 -2.295834 0.912999 -0.491883 7 6 0 1.178824 0.091085 -1.671685 8 1 0 0.740227 -0.699007 -2.285601 9 6 0 0.731497 1.425927 -1.597136 10 1 0 -0.110791 1.852379 -2.147427 11 1 0 -0.643491 2.701605 0.145752 12 1 0 0.933308 -1.915560 -0.091388 13 6 0 0.693247 1.323262 1.229973 14 1 0 1.555863 2.031818 1.099350 15 1 0 0.275125 1.519297 2.257155 16 6 0 1.185043 -0.112745 1.157785 17 1 0 2.295629 -0.129760 0.984217 18 1 0 1.014709 -0.613799 2.151850 19 6 0 2.639530 0.103460 -1.388437 20 6 0 1.920872 2.263847 -1.281163 21 8 0 2.116178 3.459675 -1.134667 22 8 0 3.509760 -0.749197 -1.313545 23 8 0 3.049945 1.430572 -1.148783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395543 0.000000 3 C 2.394534 2.712276 0.000000 4 C 1.396769 2.395437 1.395537 0.000000 5 H 1.099424 2.173682 3.395891 2.171273 0.000000 6 H 2.171131 3.395796 2.173744 1.099470 2.509624 7 C 2.636918 2.177429 2.916386 2.981894 3.271832 8 H 2.644964 2.433234 3.622734 3.271738 2.902228 9 C 2.991347 2.927423 2.164904 2.635986 3.780087 10 H 3.291978 3.641268 2.419492 2.650003 3.911975 11 H 3.398389 3.804147 1.102312 2.173527 4.313460 12 H 2.174122 1.102237 3.802091 3.398176 2.518238 13 C 2.888937 2.518463 1.490901 2.495672 3.983097 14 H 3.839106 3.295754 2.155076 3.397221 4.936479 15 H 3.462435 3.255250 2.118560 2.974591 4.488605 16 C 2.496146 1.490508 2.518903 2.891058 3.472803 17 H 3.396341 2.155066 3.291729 3.837681 4.314621 18 H 2.981054 2.118950 3.262139 3.472759 3.814369 19 C 3.777040 2.824588 3.762694 4.177247 4.488890 20 C 4.189229 3.771404 2.835333 3.790228 5.099174 21 O 5.179472 4.847599 3.388881 4.543240 6.126554 22 O 4.507770 3.349943 4.824531 5.150631 5.103151 23 O 4.539023 3.707917 3.711702 4.540799 5.413301 6 7 8 9 10 6 H 0.000000 7 C 3.760415 0.000000 8 H 3.877326 1.092477 0.000000 9 C 3.263344 1.409774 2.233698 0.000000 10 H 2.897874 2.234187 2.693120 1.092763 0.000000 11 H 2.517126 3.665886 4.403444 2.560392 2.502723 12 H 4.311438 2.565978 2.516318 3.670632 4.417556 13 C 3.473860 3.189617 4.055988 2.829231 3.511875 14 H 4.315014 3.404003 4.424993 2.884046 3.653969 15 H 3.812432 4.276943 5.076794 3.882339 4.433985 16 C 3.986234 2.836809 3.521147 3.187916 4.057749 17 H 4.934344 2.889610 3.665383 3.395594 4.418928 18 H 4.503347 3.891428 4.446749 4.277334 5.082575 19 C 5.081041 1.487967 2.248602 2.330893 3.346498 20 C 4.497595 2.328956 3.343848 1.488812 2.246636 21 O 5.134645 3.537573 4.529076 2.503468 2.927196 22 O 6.094502 2.503519 2.935597 3.539822 4.535631 23 O 5.410799 2.359819 3.340997 2.361407 3.341476 11 12 13 14 15 11 H 0.000000 12 H 4.884746 0.000000 13 C 2.205047 3.506222 0.000000 14 H 2.489000 4.169799 1.123931 0.000000 15 H 2.588384 4.212731 1.126215 1.800967 0.000000 16 C 3.505469 2.207701 1.519602 2.177171 2.167978 17 H 4.166303 2.490367 2.176993 2.287559 2.902102 18 H 4.214969 2.594864 2.169194 2.898257 2.260127 19 C 4.458960 2.944482 3.483102 3.328961 4.570049 20 C 2.967099 4.456264 2.949163 2.419485 3.972723 21 O 3.135271 5.601854 3.490060 2.709901 4.319607 22 O 5.593486 3.080938 4.324039 4.168192 5.325301 23 O 4.114950 4.098150 3.350226 2.765479 4.394077 16 17 18 19 20 16 C 0.000000 17 H 1.124196 0.000000 18 H 1.126159 1.799560 0.000000 19 C 2.940327 2.408765 3.960825 0.000000 20 C 3.483978 3.316888 4.570290 2.279309 0.000000 21 O 4.345634 4.172040 5.348610 3.406241 1.220496 22 O 3.452080 2.671616 4.272303 1.220629 3.406472 23 O 3.343642 2.748330 4.383584 1.409645 1.409496 21 22 23 21 O 0.000000 22 O 4.437192 0.000000 23 O 2.233692 2.233824 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 2.313854 0.679336 -0.664277 2 6 0 1.382003 1.346429 0.132077 3 6 0 1.360763 -1.365759 0.137597 4 6 0 2.302815 -0.717388 -0.662202 5 1 0 2.929806 1.229954 -1.389643 6 1 0 2.902167 -1.279516 -1.392698 7 6 0 -0.285562 0.694708 -1.107150 8 1 0 0.078456 1.324274 -1.922406 9 6 0 -0.297879 -0.714931 -1.092094 10 1 0 0.049704 -1.368561 -1.895887 11 1 0 1.200606 -2.452377 0.044316 12 1 0 1.226893 2.432252 0.023187 13 6 0 0.960659 -0.763300 1.441340 14 1 0 -0.051851 -1.141474 1.749604 15 1 0 1.687123 -1.133992 2.217998 16 6 0 0.968317 0.756276 1.436760 17 1 0 -0.042614 1.146029 1.736638 18 1 0 1.691624 1.126130 2.216676 19 6 0 -1.410281 1.150565 -0.246192 20 6 0 -1.440382 -1.128499 -0.231739 21 8 0 -1.923902 -2.198876 0.100092 22 8 0 -1.847019 2.237648 0.096509 23 8 0 -2.078799 0.022810 0.271836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202890 0.8804143 0.6752178 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 470.5293579724 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) = -0.503732587570E-01 A.U. after 15 cycles Convg = 0.8226D-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 0.001349303 -0.000164913 0.000475955 2 6 -0.001108471 0.001215624 -0.000528654 3 6 -0.000096264 -0.000667530 0.000516410 4 6 0.001172441 0.000503319 -0.000091466 5 1 0.000074074 0.000022963 -0.000168115 6 1 -0.000092071 -0.000031736 0.000334217 7 6 0.000176336 -0.000853156 0.000261164 8 1 -0.000065040 -0.000124705 0.000296179 9 6 0.000058317 0.000396103 -0.000141906 10 1 -0.000097022 -0.000086519 0.000011712 11 1 0.000019112 -0.000117102 -0.000387366 12 1 -0.000138586 0.000112075 0.000142724 13 6 -0.001130983 0.001330189 -0.000201451 14 1 -0.000034866 0.000180752 -0.000024911 15 1 0.000008583 0.000134371 0.000019392 16 6 0.000276402 -0.001839952 -0.000583732 17 1 0.000052239 -0.000199783 0.000017392 18 1 -0.000127906 -0.000065254 0.000004928 19 6 -0.000234623 -0.000116896 0.000696367 20 6 0.000104258 0.000310483 -0.000592000 21 8 -0.000136967 -0.000048702 0.000492421 22 8 0.000066697 0.000073923 -0.000598251 23 8 -0.000094963 0.000036443 0.000048992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839952 RMS 0.000504844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001581118 RMS 0.000246523 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 18 22 23 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 --- -0.09250 -0.00159 0.00204 0.00453 0.00707 Eigenvalues --- 0.00995 0.01215 0.01287 0.01777 0.01884 Eigenvalues --- 0.02114 0.02273 0.02691 0.02943 0.03044 Eigenvalues --- 0.03127 0.03415 0.03538 0.03699 0.03815 Eigenvalues --- 0.03867 0.04022 0.04189 0.04652 0.05254 Eigenvalues --- 0.05927 0.06315 0.06554 0.06984 0.08007 Eigenvalues --- 0.09151 0.10392 0.10936 0.11028 0.11594 Eigenvalues --- 0.12705 0.13672 0.15192 0.16508 0.22088 Eigenvalues --- 0.22697 0.24991 0.26533 0.30718 0.33145 Eigenvalues --- 0.33857 0.34972 0.38933 0.39157 0.39721 Eigenvalues --- 0.39750 0.40375 0.40533 0.40803 0.40901 Eigenvalues --- 0.43533 0.43962 0.45386 0.47536 0.54191 Eigenvalues --- 0.82397 0.96593 0.97435 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 -0.63020 -0.57352 -0.13093 0.12219 -0.11777 D6 D46 D33 D58 D3 1 0.11576 0.11447 -0.10961 0.10732 0.10666 RFO step: Lambda0=4.750188483D-07 Lambda=-1.87693500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06327204 RMS(Int)= 0.00231058 Iteration 2 RMS(Cart)= 0.00282319 RMS(Int)= 0.00060671 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00060670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00158 0.00000 -0.03228 -0.03255 2.60465 R2 2.63951 -0.00008 0.00000 0.00680 0.00647 2.64598 R3 2.07761 0.00000 0.00000 0.00243 0.00243 2.08004 R4 4.11474 -0.00046 0.00000 -0.04849 -0.04857 4.06617 R5 2.08293 -0.00018 0.00000 0.00028 0.00028 2.08320 R6 2.81665 -0.00079 0.00000 -0.01805 -0.01746 2.79919 R7 2.63718 -0.00106 0.00000 -0.01372 -0.01376 2.62343 R8 4.09108 -0.00022 0.00000 0.06605 0.06597 4.15704 R9 2.08307 -0.00008 0.00000 -0.00182 -0.00182 2.08125 R10 2.81740 -0.00082 0.00000 -0.01523 -0.01536 2.80204 R11 2.07770 -0.00004 0.00000 -0.00010 -0.00010 2.07760 R12 2.06448 -0.00005 0.00000 0.00031 0.00031 2.06479 R13 2.66409 0.00034 0.00000 -0.00618 -0.00659 2.65749 R14 2.81185 -0.00017 0.00000 0.00446 0.00420 2.81606 R15 2.06502 0.00004 0.00000 -0.00180 -0.00180 2.06322 R16 2.81345 -0.00006 0.00000 -0.00280 -0.00267 2.81078 R17 2.12392 0.00009 0.00000 -0.00072 -0.00072 2.12321 R18 2.12824 0.00004 0.00000 0.00080 0.00080 2.12904 R19 2.87163 0.00145 0.00000 0.04551 0.04605 2.91768 R20 2.12442 0.00005 0.00000 -0.00246 -0.00246 2.12196 R21 2.12813 0.00005 0.00000 0.00000 0.00000 2.12813 R22 2.30665 -0.00004 0.00000 -0.00065 -0.00065 2.30600 R23 2.66384 0.00021 0.00000 0.00024 0.00029 2.66414 R24 2.30640 -0.00001 0.00000 0.00067 0.00067 2.30707 R25 2.66356 0.00006 0.00000 0.00141 0.00169 2.66525 A1 2.06221 0.00014 0.00000 0.00809 0.00779 2.07001 A2 2.10736 -0.00010 0.00000 -0.00047 -0.00060 2.10676 A3 2.10159 -0.00004 0.00000 -0.01185 -0.01184 2.08975 A4 1.61435 -0.00011 0.00000 0.01003 0.01013 1.62448 A5 2.10423 0.00004 0.00000 -0.03343 -0.03365 2.07058 A6 2.08927 0.00006 0.00000 0.01430 0.01421 2.10348 A7 1.70203 -0.00004 0.00000 0.00565 0.00612 1.70814 A8 1.73869 0.00027 0.00000 0.00706 0.00599 1.74468 A9 2.02357 -0.00014 0.00000 0.00990 0.01007 2.03364 A10 1.62280 -0.00027 0.00000 -0.05350 -0.05290 1.56990 A11 2.10316 0.00003 0.00000 0.00988 0.00723 2.11039 A12 2.08815 -0.00006 0.00000 -0.00902 -0.00910 2.07905 A13 1.70819 -0.00013 0.00000 -0.04713 -0.04707 1.66113 A14 1.74124 0.00034 0.00000 0.04714 0.04619 1.78743 A15 2.01900 0.00005 0.00000 0.02110 0.02221 2.04121 A16 2.06096 0.00027 0.00000 -0.00359 -0.00361 2.05735 A17 2.10129 -0.00013 0.00000 -0.00115 -0.00136 2.09993 A18 2.10741 -0.00013 0.00000 0.00854 0.00850 2.11591 A19 1.56784 -0.00011 0.00000 -0.02292 -0.02137 1.54647 A20 1.87538 -0.00004 0.00000 -0.01509 -0.01611 1.85926 A21 1.72934 0.00023 0.00000 0.06975 0.07008 1.79942 A22 2.19827 -0.00003 0.00000 0.02475 0.02473 2.22300 A23 2.10261 0.00008 0.00000 -0.02961 -0.02939 2.07323 A24 1.86873 -0.00008 0.00000 -0.00864 -0.00907 1.85967 A25 1.87546 -0.00009 0.00000 0.01488 0.01337 1.88883 A26 1.56509 0.00000 0.00000 0.00578 0.00619 1.57128 A27 1.74791 -0.00007 0.00000 -0.08374 -0.08230 1.66561 A28 2.19870 -0.00010 0.00000 -0.00091 -0.00049 2.19821 A29 1.86569 0.00016 0.00000 0.01233 0.01115 1.87684 A30 2.09786 0.00002 0.00000 0.01793 0.01698 2.11485 A31 1.92371 0.00001 0.00000 0.00558 0.00612 1.92983 A32 1.87228 0.00005 0.00000 0.00011 0.00047 1.87275 A33 1.98242 -0.00032 0.00000 -0.00556 -0.00724 1.97518 A34 1.85585 -0.00009 0.00000 0.00315 0.00293 1.85878 A35 1.91967 0.00021 0.00000 0.00777 0.00839 1.92805 A36 1.90495 0.00014 0.00000 -0.01096 -0.01061 1.89434 A37 1.98228 -0.00013 0.00000 -0.00886 -0.00971 1.97257 A38 1.92389 -0.00005 0.00000 0.00614 0.00637 1.93026 A39 1.87330 -0.00001 0.00000 0.01138 0.01152 1.88481 A40 1.91915 0.00019 0.00000 0.00367 0.00386 1.92301 A41 1.90664 0.00004 0.00000 -0.01538 -0.01500 1.89164 A42 1.85352 -0.00002 0.00000 0.00374 0.00355 1.85707 A43 2.35427 -0.00001 0.00000 -0.00425 -0.00505 2.34922 A44 1.90287 -0.00004 0.00000 0.00295 0.00167 1.90454 A45 2.02599 0.00005 0.00000 0.00205 0.00125 2.02725 A46 2.35286 0.00006 0.00000 0.00406 0.00252 2.35539 A47 1.90408 -0.00020 0.00000 -0.00669 -0.00783 1.89625 A48 2.02615 0.00014 0.00000 0.00391 0.00235 2.02850 A49 1.88324 0.00016 0.00000 0.00101 0.00130 1.88454 D1 -1.19283 -0.00017 0.00000 -0.02349 -0.02301 -1.21585 D2 -2.94243 -0.00006 0.00000 -0.03115 -0.03086 -2.97329 D3 0.59715 0.00009 0.00000 -0.00686 -0.00725 0.58990 D4 1.78344 -0.00018 0.00000 -0.05350 -0.05336 1.73008 D5 0.03385 -0.00008 0.00000 -0.06116 -0.06120 -0.02736 D6 -2.70976 0.00008 0.00000 -0.03687 -0.03759 -2.74735 D7 -0.00103 0.00002 0.00000 -0.00868 -0.00908 -0.01010 D8 2.96594 0.00009 0.00000 0.01654 0.01599 2.98193 D9 -2.97787 0.00004 0.00000 0.02012 0.01988 -2.95799 D10 -0.01090 0.00011 0.00000 0.04534 0.04494 0.03404 D11 -1.18846 -0.00003 0.00000 -0.06920 -0.06926 -1.25772 D12 1.04409 -0.00011 0.00000 -0.05530 -0.05451 0.98957 D13 2.98517 -0.00012 0.00000 -0.04128 -0.04133 2.94384 D14 0.92818 -0.00001 0.00000 -0.10065 -0.10081 0.82737 D15 -3.12246 -0.00009 0.00000 -0.08675 -0.08607 3.07466 D16 -1.18138 -0.00010 0.00000 -0.07273 -0.07289 -1.25426 D17 2.98817 -0.00011 0.00000 -0.08716 -0.08717 2.90101 D18 -1.06246 -0.00019 0.00000 -0.07326 -0.07242 -1.13488 D19 0.87862 -0.00019 0.00000 -0.05924 -0.05924 0.81938 D20 -0.56786 -0.00002 0.00000 0.05881 0.05874 -0.50912 D21 -2.73034 -0.00013 0.00000 0.05577 0.05593 -2.67441 D22 1.54147 -0.00007 0.00000 0.04184 0.04180 1.58326 D23 1.15102 0.00003 0.00000 0.07855 0.07823 1.22925 D24 -1.01146 -0.00008 0.00000 0.07551 0.07543 -0.93603 D25 -3.02284 -0.00002 0.00000 0.06159 0.06129 -2.96155 D26 2.95394 0.00009 0.00000 0.09171 0.09157 3.04551 D27 0.79146 -0.00002 0.00000 0.08867 0.08877 0.88023 D28 -1.21992 0.00004 0.00000 0.07474 0.07463 -1.14529 D29 1.19925 0.00010 0.00000 0.00227 0.00180 1.20105 D30 -1.76708 0.00003 0.00000 -0.02203 -0.02246 -1.78954 D31 2.96105 -0.00021 0.00000 -0.08398 -0.08440 2.87665 D32 -0.00528 -0.00028 0.00000 -0.10828 -0.10866 -0.11394 D33 -0.59854 -0.00012 0.00000 -0.01910 -0.01928 -0.61782 D34 2.71832 -0.00019 0.00000 -0.04340 -0.04355 2.67478 D35 -1.02789 0.00015 0.00000 -0.06767 -0.06764 -1.09553 D36 1.20406 0.00003 0.00000 -0.06284 -0.06233 1.14173 D37 -2.97316 0.00004 0.00000 -0.05169 -0.05066 -3.02382 D38 3.13731 0.00019 0.00000 -0.06055 -0.06240 3.07491 D39 -0.91392 0.00006 0.00000 -0.05572 -0.05709 -0.97101 D40 1.19204 0.00007 0.00000 -0.04457 -0.04541 1.14662 D41 1.07983 0.00009 0.00000 -0.08163 -0.08315 0.99668 D42 -2.97141 -0.00004 0.00000 -0.07680 -0.07784 -3.04924 D43 -0.86545 -0.00003 0.00000 -0.06565 -0.06617 -0.93161 D44 2.74006 -0.00004 0.00000 0.07535 0.07515 2.81521 D45 -1.52964 -0.00011 0.00000 0.08203 0.08209 -1.44755 D46 0.57694 -0.00009 0.00000 0.06489 0.06473 0.64166 D47 1.00996 0.00010 0.00000 0.11245 0.11260 1.12256 D48 3.02344 0.00002 0.00000 0.11914 0.11954 -3.14020 D49 -1.15316 0.00004 0.00000 0.10199 0.10218 -1.05098 D50 -0.80008 0.00005 0.00000 0.13503 0.13461 -0.66547 D51 1.21340 -0.00003 0.00000 0.14172 0.14155 1.35496 D52 -2.96320 -0.00001 0.00000 0.12458 0.12419 -2.83901 D53 -0.00980 0.00011 0.00000 0.07033 0.06937 0.05957 D54 -1.80330 0.00024 0.00000 0.05096 0.05037 -1.75293 D55 1.85370 0.00007 0.00000 -0.01268 -0.01324 1.84045 D56 1.78708 -0.00008 0.00000 0.03966 0.03923 1.82631 D57 -0.00643 0.00004 0.00000 0.02029 0.02023 0.01380 D58 -2.63261 -0.00012 0.00000 -0.04335 -0.04338 -2.67599 D59 -1.85363 -0.00010 0.00000 0.00160 0.00100 -1.85263 D60 2.63605 0.00002 0.00000 -0.01777 -0.01800 2.61805 D61 0.00986 -0.00015 0.00000 -0.08141 -0.08161 -0.07175 D62 1.18422 0.00028 0.00000 0.14594 0.14624 1.33046 D63 -1.94593 0.00010 0.00000 0.05810 0.05854 -1.88739 D64 -0.47729 0.00025 0.00000 0.13711 0.13744 -0.33986 D65 2.67574 0.00007 0.00000 0.04927 0.04974 2.72548 D66 3.13058 0.00031 0.00000 0.15444 0.15385 -2.99876 D67 0.00043 0.00013 0.00000 0.06660 0.06615 0.06658 D68 -1.22192 0.00022 0.00000 0.16410 0.16371 -1.05822 D69 1.93577 0.00005 0.00000 0.05782 0.05730 1.99306 D70 3.10838 0.00029 0.00000 0.17741 0.17809 -2.99671 D71 -0.01711 0.00012 0.00000 0.07112 0.07168 0.05457 D72 0.44649 0.00018 0.00000 0.12474 0.12422 0.57071 D73 -2.67901 0.00001 0.00000 0.01845 0.01781 -2.66120 D74 -0.00587 0.00000 0.00000 -0.08193 -0.08178 -0.08765 D75 2.15919 -0.00002 0.00000 -0.07753 -0.07758 2.08161 D76 -2.09635 0.00008 0.00000 -0.07980 -0.07976 -2.17611 D77 -2.17118 0.00005 0.00000 -0.09119 -0.09098 -2.26216 D78 -0.00613 0.00003 0.00000 -0.08679 -0.08678 -0.09290 D79 2.02152 0.00013 0.00000 -0.08906 -0.08896 1.93256 D80 2.08222 -0.00004 0.00000 -0.09307 -0.09307 1.98915 D81 -2.03591 -0.00007 0.00000 -0.08867 -0.08887 -2.12478 D82 -0.00826 0.00004 0.00000 -0.09094 -0.09105 -0.09931 D83 -0.01117 -0.00005 0.00000 -0.02171 -0.02135 -0.03252 D84 3.13945 -0.00019 0.00000 -0.09095 -0.09085 3.04860 D85 0.01735 -0.00004 0.00000 -0.02936 -0.02957 -0.01222 D86 -3.11152 -0.00018 0.00000 -0.11334 -0.11350 3.05817 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.284213 0.001800 NO RMS Displacement 0.063290 0.001200 NO Predicted change in Energy=-1.055058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845131 -0.628087 -0.169473 2 6 0 0.470235 -0.908067 0.132502 3 6 0 -0.353021 1.670065 0.257057 4 6 0 -1.277100 0.702636 -0.113641 5 1 0 -1.493094 -1.393833 -0.622622 6 1 0 -2.272008 0.979445 -0.490812 7 6 0 1.202999 0.036534 -1.656553 8 1 0 0.802907 -0.802195 -2.231294 9 6 0 0.727416 1.359765 -1.633855 10 1 0 -0.132197 1.741506 -2.188283 11 1 0 -0.552459 2.739169 0.083240 12 1 0 0.853152 -1.922789 -0.064894 13 6 0 0.675775 1.334443 1.270740 14 1 0 1.531026 2.061376 1.220894 15 1 0 0.202585 1.466121 2.284675 16 6 0 1.192429 -0.115888 1.154778 17 1 0 2.296368 -0.118587 0.949346 18 1 0 1.053013 -0.623248 2.150460 19 6 0 2.672824 0.109628 -1.422148 20 6 0 1.873688 2.242064 -1.287497 21 8 0 1.999645 3.425192 -1.013966 22 8 0 3.588267 -0.696171 -1.463945 23 8 0 3.035408 1.449887 -1.177663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378320 0.000000 3 C 2.388640 2.709249 0.000000 4 C 1.400192 2.389170 1.388257 0.000000 5 H 1.100712 2.158898 3.385420 2.168155 0.000000 6 H 2.173337 3.386904 2.172274 1.099419 2.501305 7 C 2.616861 2.151727 2.958298 2.995857 3.222403 8 H 2.645269 2.389438 3.693255 3.327973 2.865220 9 C 2.927263 2.886039 2.199813 2.600183 3.679070 10 H 3.193561 3.573402 2.456329 2.587314 3.759479 11 H 3.389385 3.788226 1.101349 2.170561 4.297062 12 H 2.138072 1.102385 3.803565 3.381303 2.468952 13 C 2.870347 2.523229 1.482774 2.475766 3.966397 14 H 3.848695 3.335785 2.152148 3.393042 4.947961 15 H 3.392088 3.215627 2.112233 2.919640 4.416678 16 C 2.483473 1.481270 2.526648 2.894381 3.464726 17 H 3.373479 2.150645 3.270750 3.817594 4.296203 18 H 2.997510 2.119648 3.289559 3.509067 3.842713 19 C 3.806497 2.881673 3.796108 4.203065 4.500501 20 C 4.108493 3.729531 2.769669 3.698006 4.999703 21 O 5.023443 4.736097 3.198595 4.354303 5.964510 22 O 4.619015 3.509368 4.908632 5.239444 5.197575 23 O 4.515861 3.722444 3.686238 4.504249 5.376072 6 7 8 9 10 6 H 0.000000 7 C 3.784667 0.000000 8 H 3.957098 1.092642 0.000000 9 C 3.232295 1.406284 2.244260 0.000000 10 H 2.835654 2.229892 2.710477 1.091811 0.000000 11 H 2.526463 3.662342 4.442448 2.547400 2.516300 12 H 4.286139 2.548473 2.439579 3.640413 4.348189 13 C 3.452321 3.245239 4.104343 2.905164 3.575383 14 H 4.308547 3.533735 4.543985 3.047562 3.806719 15 H 3.750173 4.310200 5.089167 3.954950 4.493914 16 C 3.988740 2.815479 3.476813 3.189085 4.047296 17 H 4.914244 2.830234 3.579695 3.364530 4.382076 18 H 4.538801 3.866672 4.392533 4.284786 5.081483 19 C 5.106401 1.490192 2.232202 2.322128 3.334387 20 C 4.406326 2.334607 3.362267 1.487399 2.255116 21 O 4.949989 3.539854 4.559042 2.503761 2.959488 22 O 6.172317 2.502690 2.891071 3.527068 4.506527 23 O 5.372313 2.363181 3.341567 2.354371 3.337682 11 12 13 14 15 11 H 0.000000 12 H 4.871503 0.000000 13 C 2.211780 3.524904 0.000000 14 H 2.468718 4.241030 1.123552 0.000000 15 H 2.652746 4.174737 1.126637 1.802973 0.000000 16 C 3.513428 2.206264 1.543968 2.204427 2.181561 17 H 4.127072 2.523232 2.200208 2.326312 2.945901 18 H 4.261078 2.576149 2.179168 2.880937 2.259802 19 C 4.425283 3.046976 3.569317 3.478318 4.656468 20 C 2.830586 4.458953 2.967044 2.538127 4.019339 21 O 2.861419 5.551224 3.368047 2.659736 4.236557 22 O 5.598298 3.307989 4.481573 4.364019 5.494588 23 O 4.015584 4.168386 3.402333 2.896577 4.473581 16 17 18 19 20 16 C 0.000000 17 H 1.122894 0.000000 18 H 1.126159 1.800913 0.000000 19 C 2.980432 2.412008 3.990541 0.000000 20 C 3.462479 3.279451 4.550063 2.281236 0.000000 21 O 4.230165 4.062144 5.224899 3.407748 1.220850 22 O 3.596453 2.797602 4.415512 1.220284 3.406485 23 O 3.359837 2.744168 4.393652 1.409800 1.410391 21 22 23 21 O 0.000000 22 O 4.439801 0.000000 23 O 2.236388 2.234541 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 2.217767 0.870779 -0.658516 2 6 0 1.275568 1.437216 0.172853 3 6 0 1.451095 -1.264989 0.087347 4 6 0 2.310728 -0.525248 -0.713324 5 1 0 2.755179 1.483171 -1.398605 6 1 0 2.942612 -1.010044 -1.471228 7 6 0 -0.368332 0.773499 -1.046574 8 1 0 -0.082777 1.520427 -1.791171 9 6 0 -0.250499 -0.623964 -1.150733 10 1 0 0.161556 -1.170837 -2.001140 11 1 0 1.301101 -2.341961 -0.087591 12 1 0 1.089801 2.521359 0.099529 13 6 0 1.084926 -0.744228 1.426506 14 1 0 0.154264 -1.247348 1.804804 15 1 0 1.913312 -1.029364 2.134873 16 6 0 0.919480 0.790547 1.457058 17 1 0 -0.127696 1.061353 1.758681 18 1 0 1.597502 1.205035 2.255005 19 6 0 -1.555547 1.036378 -0.185129 20 6 0 -1.293914 -1.227837 -0.279540 21 8 0 -1.554322 -2.359696 0.096703 22 8 0 -2.182165 2.035372 0.128645 23 8 0 -2.070073 -0.191265 0.279297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187938 0.8817943 0.6781000 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 470.6500715387 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) = -0.479384532808E-01 A.U. after 16 cycles Convg = 0.6508D-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 -0.016476113 0.002228782 -0.003929899 2 6 0.008643864 -0.010723716 0.004512423 3 6 -0.003678846 0.001170343 -0.000933700 4 6 -0.004425599 -0.000995813 0.000522351 5 1 -0.000551262 -0.000090279 0.000835013 6 1 0.000571577 0.000228074 -0.001411110 7 6 0.003331630 0.003335771 -0.005120670 8 1 -0.001760245 0.000890718 -0.001044953 9 6 0.001986932 0.001076118 -0.002884497 10 1 -0.000362504 0.000538365 0.000947939 11 1 -0.000622141 0.000903529 0.002071988 12 1 0.003372001 -0.000414878 0.000251564 13 6 0.008546173 -0.010984104 0.000601386 14 1 0.000456739 -0.001615628 -0.001031168 15 1 0.000350128 0.000137795 -0.000553754 16 6 -0.000911777 0.015074624 0.005430739 17 1 -0.000174779 0.000786421 0.000067211 18 1 0.000008235 0.000133273 -0.000594696 19 6 0.001264809 0.000844792 -0.002239995 20 6 -0.000662911 -0.003162147 0.005452311 21 8 0.000924885 0.000249724 -0.003696094 22 8 -0.000497239 -0.000173846 0.002729862 23 8 0.000666444 0.000562082 0.000017749 ------------------------------------------------------------------- Cartesian Forces: Max 0.016476113 RMS 0.004090950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016622012 RMS 0.002060338 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 12 24 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 --- -0.09239 -0.00409 0.00271 0.00671 0.00946 Eigenvalues --- 0.00978 0.01199 0.01285 0.01770 0.01902 Eigenvalues --- 0.02132 0.02283 0.02680 0.02936 0.03044 Eigenvalues --- 0.03142 0.03419 0.03532 0.03708 0.03801 Eigenvalues --- 0.03859 0.03997 0.04166 0.04627 0.05324 Eigenvalues --- 0.05914 0.06314 0.06547 0.06977 0.08059 Eigenvalues --- 0.09173 0.10330 0.10874 0.11039 0.11543 Eigenvalues --- 0.12620 0.13587 0.15093 0.16454 0.22086 Eigenvalues --- 0.23473 0.24985 0.26414 0.30675 0.33135 Eigenvalues --- 0.33873 0.35035 0.38964 0.39242 0.39720 Eigenvalues --- 0.39751 0.40375 0.40530 0.40807 0.40907 Eigenvalues --- 0.43784 0.43953 0.45427 0.48074 0.54313 Eigenvalues --- 0.82277 0.96595 0.97434 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 -0.63797 -0.56491 -0.12593 0.12209 0.11749 D60 D46 D58 D33 D3 1 -0.11701 0.11461 0.11120 -0.10889 0.10609 RFO step: Lambda0=1.232257305D-04 Lambda=-4.41369392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10335101 RMS(Int)= 0.00402446 Iteration 2 RMS(Cart)= 0.00529852 RMS(Int)= 0.00098449 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00098444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60465 0.01662 0.00000 0.07219 0.07249 2.67714 R2 2.64598 0.00035 0.00000 -0.00621 -0.00506 2.64092 R3 2.08004 0.00004 0.00000 -0.00455 -0.00455 2.07549 R4 4.06617 0.00501 0.00000 0.00593 0.00516 4.07133 R5 2.08320 0.00151 0.00000 -0.00138 -0.00138 2.08183 R6 2.79919 0.00575 0.00000 0.02870 0.02832 2.82752 R7 2.62343 0.00441 0.00000 0.00191 0.00268 2.62611 R8 4.15704 0.00327 0.00000 -0.02819 -0.02807 4.12897 R9 2.08125 0.00066 0.00000 0.00173 0.00173 2.08298 R10 2.80204 0.00533 0.00000 0.02345 0.02371 2.82575 R11 2.07760 0.00002 0.00000 0.00017 0.00017 2.07777 R12 2.06479 0.00051 0.00000 0.00130 0.00130 2.06609 R13 2.65749 -0.00034 0.00000 0.01583 0.01463 2.67212 R14 2.81606 0.00118 0.00000 -0.00199 -0.00229 2.81376 R15 2.06322 -0.00001 0.00000 -0.00055 -0.00055 2.06268 R16 2.81078 0.00006 0.00000 -0.00489 -0.00472 2.80605 R17 2.12321 -0.00065 0.00000 0.00106 0.00106 2.12427 R18 2.12904 -0.00063 0.00000 -0.00080 -0.00080 2.12823 R19 2.91768 -0.01149 0.00000 -0.07614 -0.07624 2.84143 R20 2.12196 -0.00019 0.00000 0.00074 0.00074 2.12270 R21 2.12813 -0.00059 0.00000 0.00010 0.00010 2.12823 R22 2.30600 -0.00035 0.00000 0.00035 0.00035 2.30636 R23 2.66414 -0.00087 0.00000 -0.00048 -0.00043 2.66371 R24 2.30707 -0.00049 0.00000 0.00031 0.00031 2.30738 R25 2.66525 -0.00064 0.00000 -0.00331 -0.00298 2.66228 A1 2.07001 -0.00275 0.00000 -0.01777 -0.01903 2.05098 A2 2.10676 0.00166 0.00000 0.00148 0.00197 2.10873 A3 2.08975 0.00109 0.00000 0.01760 0.01823 2.10798 A4 1.62448 0.00167 0.00000 0.05974 0.05861 1.68309 A5 2.07058 0.00112 0.00000 0.04174 0.04169 2.11227 A6 2.10348 -0.00088 0.00000 -0.02439 -0.02414 2.07934 A7 1.70814 0.00028 0.00000 -0.00667 -0.00708 1.70107 A8 1.74468 -0.00270 0.00000 -0.04160 -0.04289 1.70178 A9 2.03364 0.00008 0.00000 -0.02154 -0.02151 2.01213 A10 1.56990 0.00341 0.00000 0.02841 0.02767 1.59757 A11 2.11039 -0.00071 0.00000 0.01293 0.01308 2.12346 A12 2.07905 0.00086 0.00000 0.00806 0.00748 2.08654 A13 1.66113 0.00049 0.00000 0.01451 0.01470 1.67583 A14 1.78743 -0.00377 0.00000 -0.03370 -0.03383 1.75359 A15 2.04121 -0.00024 0.00000 -0.02368 -0.02327 2.01794 A16 2.05735 -0.00055 0.00000 0.00591 0.00509 2.06244 A17 2.09993 0.00044 0.00000 0.00186 0.00209 2.10202 A18 2.11591 0.00011 0.00000 -0.00654 -0.00605 2.10986 A19 1.54647 0.00062 0.00000 -0.03054 -0.02884 1.51763 A20 1.85926 0.00004 0.00000 0.01154 0.00742 1.86668 A21 1.79942 -0.00152 0.00000 0.03736 0.03836 1.83779 A22 2.22300 -0.00030 0.00000 -0.02672 -0.02652 2.19648 A23 2.07323 0.00046 0.00000 0.02138 0.02111 2.09434 A24 1.85967 0.00020 0.00000 -0.00076 -0.00051 1.85916 A25 1.88883 0.00015 0.00000 -0.01963 -0.02353 1.86530 A26 1.57128 -0.00024 0.00000 0.05647 0.05749 1.62877 A27 1.66561 0.00039 0.00000 -0.03040 -0.02840 1.63721 A28 2.19821 0.00083 0.00000 -0.00798 -0.00731 2.19090 A29 1.87684 -0.00119 0.00000 -0.00451 -0.00519 1.87165 A30 2.11485 0.00026 0.00000 0.00653 0.00667 2.12152 A31 1.92983 -0.00041 0.00000 -0.01236 -0.01152 1.91832 A32 1.87275 -0.00108 0.00000 -0.01220 -0.01187 1.86088 A33 1.97518 0.00318 0.00000 0.02479 0.02226 1.99744 A34 1.85878 0.00085 0.00000 -0.00345 -0.00389 1.85489 A35 1.92805 -0.00181 0.00000 -0.01376 -0.01291 1.91514 A36 1.89434 -0.00083 0.00000 0.01607 0.01683 1.91116 A37 1.97257 0.00066 0.00000 0.00316 -0.00001 1.97256 A38 1.93026 -0.00001 0.00000 -0.00809 -0.00709 1.92317 A39 1.88481 -0.00008 0.00000 -0.01705 -0.01613 1.86868 A40 1.92301 -0.00069 0.00000 0.00391 0.00455 1.92757 A41 1.89164 -0.00010 0.00000 0.01501 0.01624 1.90788 A42 1.85707 0.00020 0.00000 0.00316 0.00249 1.85956 A43 2.34922 0.00008 0.00000 0.00075 0.00108 2.35030 A44 1.90454 0.00036 0.00000 0.00411 0.00327 1.90781 A45 2.02725 -0.00039 0.00000 -0.00389 -0.00348 2.02377 A46 2.35539 -0.00026 0.00000 0.00024 0.00031 2.35570 A47 1.89625 0.00164 0.00000 0.00765 0.00752 1.90377 A48 2.02850 -0.00128 0.00000 -0.00708 -0.00711 2.02139 A49 1.88454 -0.00094 0.00000 -0.00216 -0.00250 1.88204 D1 -1.21585 0.00147 0.00000 0.04029 0.04278 -1.17306 D2 -2.97329 0.00002 0.00000 0.00757 0.00723 -2.96606 D3 0.58990 -0.00086 0.00000 0.02351 0.02283 0.61273 D4 1.73008 0.00155 0.00000 0.04980 0.05159 1.78167 D5 -0.02736 0.00010 0.00000 0.01709 0.01604 -0.01132 D6 -2.74735 -0.00077 0.00000 0.03302 0.03163 -2.71572 D7 -0.01010 -0.00012 0.00000 0.02484 0.02405 0.01395 D8 2.98193 -0.00020 0.00000 0.03340 0.03227 3.01420 D9 -2.95799 -0.00028 0.00000 0.01722 0.01711 -2.94088 D10 0.03404 -0.00036 0.00000 0.02578 0.02533 0.05938 D11 -1.25772 0.00017 0.00000 -0.10137 -0.10239 -1.36011 D12 0.98957 0.00008 0.00000 -0.13842 -0.13925 0.85032 D13 2.94384 -0.00031 0.00000 -0.11953 -0.12035 2.82348 D14 0.82737 0.00166 0.00000 -0.04847 -0.04877 0.77860 D15 3.07466 0.00158 0.00000 -0.08552 -0.08563 2.98903 D16 -1.25426 0.00119 0.00000 -0.06662 -0.06673 -1.32099 D17 2.90101 0.00113 0.00000 -0.08343 -0.08285 2.81816 D18 -1.13488 0.00105 0.00000 -0.12049 -0.11971 -1.25460 D19 0.81938 0.00066 0.00000 -0.10159 -0.10081 0.71857 D20 -0.50912 0.00027 0.00000 -0.10682 -0.10649 -0.61561 D21 -2.67441 0.00070 0.00000 -0.10810 -0.10704 -2.78145 D22 1.58326 0.00050 0.00000 -0.09763 -0.09713 1.48614 D23 1.22925 0.00032 0.00000 -0.06840 -0.06981 1.15944 D24 -0.93603 0.00075 0.00000 -0.06968 -0.07036 -1.00639 D25 -2.96155 0.00055 0.00000 -0.05922 -0.06045 -3.02200 D26 3.04551 -0.00083 0.00000 -0.10595 -0.10662 2.93890 D27 0.88023 -0.00041 0.00000 -0.10723 -0.10716 0.77306 D28 -1.14529 -0.00060 0.00000 -0.09676 -0.09725 -1.24254 D29 1.20105 -0.00093 0.00000 -0.01062 -0.01191 1.18915 D30 -1.78954 -0.00088 0.00000 -0.02004 -0.02090 -1.81044 D31 2.87665 0.00166 0.00000 0.02423 0.02349 2.90014 D32 -0.11394 0.00171 0.00000 0.01481 0.01449 -0.09945 D33 -0.61782 0.00134 0.00000 0.01079 0.01003 -0.60779 D34 2.67478 0.00139 0.00000 0.00138 0.00103 2.67581 D35 -1.09553 -0.00149 0.00000 -0.11726 -0.11639 -1.21192 D36 1.14173 -0.00065 0.00000 -0.10733 -0.10658 1.03515 D37 -3.02382 -0.00039 0.00000 -0.09623 -0.09575 -3.11958 D38 3.07491 -0.00116 0.00000 -0.13403 -0.13408 2.94083 D39 -0.97101 -0.00032 0.00000 -0.12410 -0.12427 -1.09528 D40 1.14662 -0.00006 0.00000 -0.11300 -0.11345 1.03317 D41 0.99668 -0.00021 0.00000 -0.10597 -0.10649 0.89019 D42 -3.04924 0.00063 0.00000 -0.09605 -0.09668 3.13726 D43 -0.93161 0.00089 0.00000 -0.08494 -0.08586 -1.01747 D44 2.81521 0.00025 0.00000 -0.09330 -0.09400 2.72120 D45 -1.44755 0.00043 0.00000 -0.11085 -0.11104 -1.55859 D46 0.64166 0.00058 0.00000 -0.08410 -0.08450 0.55717 D47 1.12256 -0.00181 0.00000 -0.10937 -0.10867 1.01389 D48 -3.14020 -0.00163 0.00000 -0.12691 -0.12571 3.01728 D49 -1.05098 -0.00148 0.00000 -0.10017 -0.09916 -1.15015 D50 -0.66547 -0.00016 0.00000 -0.09919 -0.09983 -0.76530 D51 1.35496 0.00002 0.00000 -0.11674 -0.11686 1.23810 D52 -2.83901 0.00017 0.00000 -0.08999 -0.09032 -2.92933 D53 0.05957 -0.00083 0.00000 0.14084 0.13947 0.19904 D54 -1.75293 -0.00107 0.00000 0.08560 0.08592 -1.66702 D55 1.84045 -0.00081 0.00000 0.09714 0.09689 1.93734 D56 1.82631 -0.00010 0.00000 0.09752 0.09582 1.92213 D57 0.01380 -0.00033 0.00000 0.04228 0.04227 0.05607 D58 -2.67599 -0.00008 0.00000 0.05382 0.05324 -2.62275 D59 -1.85263 0.00077 0.00000 0.09428 0.09312 -1.75951 D60 2.61805 0.00054 0.00000 0.03903 0.03957 2.65761 D61 -0.07175 0.00079 0.00000 0.05058 0.05054 -0.02121 D62 1.33046 -0.00105 0.00000 -0.10069 -0.09815 1.23231 D63 -1.88739 -0.00022 0.00000 -0.08406 -0.08114 -1.96852 D64 -0.33986 -0.00104 0.00000 -0.09242 -0.09305 -0.43290 D65 2.72548 -0.00021 0.00000 -0.07579 -0.07603 2.64945 D66 -2.99876 -0.00155 0.00000 -0.07272 -0.07368 -3.07243 D67 0.06658 -0.00072 0.00000 -0.05609 -0.05666 0.00992 D68 -1.05822 -0.00177 0.00000 -0.07426 -0.07633 -1.13455 D69 1.99306 -0.00045 0.00000 -0.06249 -0.06504 1.92802 D70 -2.99671 -0.00182 0.00000 -0.04079 -0.03988 -3.03659 D71 0.05457 -0.00049 0.00000 -0.02902 -0.02859 0.02598 D72 0.57071 -0.00178 0.00000 -0.02559 -0.02525 0.54545 D73 -2.66120 -0.00046 0.00000 -0.01382 -0.01397 -2.67516 D74 -0.08765 0.00045 0.00000 0.13104 0.13109 0.04344 D75 2.08161 0.00040 0.00000 0.12574 0.12526 2.20686 D76 -2.17611 0.00021 0.00000 0.14025 0.14032 -2.03579 D77 -2.26216 0.00003 0.00000 0.13950 0.13987 -2.12229 D78 -0.09290 -0.00003 0.00000 0.13420 0.13404 0.04113 D79 1.93256 -0.00022 0.00000 0.14870 0.14910 2.08166 D80 1.98915 0.00051 0.00000 0.14199 0.14212 2.13127 D81 -2.12478 0.00045 0.00000 0.13669 0.13629 -1.98849 D82 -0.09931 0.00026 0.00000 0.15120 0.15135 0.05204 D83 -0.03252 0.00045 0.00000 0.03792 0.03882 0.00630 D84 3.04860 0.00112 0.00000 0.05126 0.05244 3.10104 D85 -0.01222 0.00001 0.00000 -0.00674 -0.00739 -0.01960 D86 3.05817 0.00108 0.00000 0.00279 0.00174 3.05991 Item Value Threshold Converged? Maximum Force 0.016622 0.000450 NO RMS Force 0.002060 0.000300 NO Maximum Displacement 0.469439 0.001800 NO RMS Displacement 0.103046 0.001200 NO Predicted change in Energy=-3.678405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929471 -0.619732 -0.174624 2 6 0 0.421308 -0.949685 0.096501 3 6 0 -0.315595 1.651727 0.251423 4 6 0 -1.296495 0.725548 -0.082085 5 1 0 -1.612396 -1.359728 -0.613133 6 1 0 -2.297923 1.052618 -0.396867 7 6 0 1.262064 0.045867 -1.619215 8 1 0 0.926089 -0.811622 -2.208453 9 6 0 0.705260 1.345133 -1.655903 10 1 0 -0.164746 1.646064 -2.242377 11 1 0 -0.475312 2.734915 0.124199 12 1 0 0.813432 -1.956994 -0.116137 13 6 0 0.769221 1.265789 1.205474 14 1 0 1.674567 1.910417 1.036840 15 1 0 0.393359 1.513282 2.237865 16 6 0 1.161129 -0.184735 1.148310 17 1 0 2.269160 -0.285951 0.994050 18 1 0 0.929027 -0.672508 2.136520 19 6 0 2.708153 0.213585 -1.306557 20 6 0 1.796578 2.300682 -1.338293 21 8 0 1.860521 3.504765 -1.146026 22 8 0 3.659810 -0.545106 -1.215528 23 8 0 2.994986 1.584634 -1.148939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416679 0.000000 3 C 2.391210 2.708205 0.000000 4 C 1.397515 2.406064 1.389677 0.000000 5 H 1.098304 2.192640 3.390872 2.174898 0.000000 6 H 2.172282 3.412748 2.169985 1.099509 2.517167 7 C 2.707894 2.154455 2.926958 3.061202 3.354165 8 H 2.759780 2.363616 3.696061 3.438636 3.047847 9 C 2.954188 2.901334 2.184958 2.620651 3.711492 10 H 3.161367 3.542841 2.498365 2.606735 3.712804 11 H 3.398413 3.792226 1.102267 2.180471 4.313087 12 H 2.197590 1.101656 3.799035 3.413060 2.547229 13 C 2.888842 2.501837 1.495321 2.493361 3.984064 14 H 3.827572 3.261147 2.155121 3.388675 4.921421 15 H 3.481340 3.263806 2.113701 2.976289 4.517237 16 C 2.511968 1.496258 2.521451 2.895238 3.489374 17 H 3.421760 2.158864 3.314672 3.859416 4.336186 18 H 2.966173 2.120444 3.241102 3.439436 3.806796 19 C 3.899743 2.924283 3.693049 4.218844 4.650086 20 C 4.161044 3.809841 2.722061 3.691370 5.054262 21 O 5.073376 4.843277 3.181524 4.338521 6.000701 22 O 4.706437 3.517527 4.773036 5.240631 5.368673 23 O 4.605419 3.820696 3.595201 4.504778 5.494027 6 7 8 9 10 6 H 0.000000 7 C 3.896304 0.000000 8 H 4.141436 1.093329 0.000000 9 C 3.269532 1.414026 2.237335 0.000000 10 H 2.882452 2.232654 2.689106 1.091522 0.000000 11 H 2.534471 3.645401 4.470248 2.548335 2.623496 12 H 4.337868 2.544006 2.387961 3.645082 4.296482 13 C 3.467031 3.116083 3.999393 2.863191 3.592294 14 H 4.309525 3.271289 4.301354 2.917185 3.769114 15 H 3.794340 4.217229 5.045664 3.909857 4.516821 16 C 3.985430 2.778950 3.422878 3.226752 4.075111 17 H 4.958292 2.820195 3.512292 3.482595 4.486762 18 H 4.450541 3.838297 4.347201 4.301560 5.074136 19 C 5.156773 1.488979 2.245043 2.326806 3.343846 20 C 4.382794 2.334269 3.346845 1.484899 2.256697 21 O 4.885378 3.542038 4.542368 2.501722 2.959469 22 O 6.222339 2.502279 2.920644 3.535011 4.525801 23 O 5.372480 2.364738 3.338406 2.357376 3.344142 11 12 13 14 15 11 H 0.000000 12 H 4.871615 0.000000 13 C 2.208245 3.483523 0.000000 14 H 2.476831 4.126472 1.124115 0.000000 15 H 2.591247 4.214332 1.126213 1.800464 0.000000 16 C 3.500157 2.204681 1.503622 2.160024 2.158671 17 H 4.173056 2.478717 2.168505 2.275830 2.881483 18 H 4.199064 2.595713 2.156243 2.904587 2.252752 19 C 4.305650 3.117447 3.343186 3.072303 4.428364 20 C 2.736590 4.537405 2.932101 2.410073 3.921470 21 O 2.768078 5.655782 3.425419 2.709507 4.191573 22 O 5.445424 3.362135 4.182834 3.878652 5.180018 23 O 3.871304 4.285906 3.255603 2.574348 4.271299 16 17 18 19 20 16 C 0.000000 17 H 1.123287 0.000000 18 H 1.126212 1.802948 0.000000 19 C 2.928876 2.394795 3.975579 0.000000 20 C 3.572715 3.514801 4.654764 2.277708 0.000000 21 O 4.400629 4.372234 5.393737 3.402369 1.221012 22 O 3.458469 2.623605 4.325463 1.220471 3.403706 23 O 3.430897 2.935696 4.489668 1.409572 1.408816 21 22 23 21 O 0.000000 22 O 4.432124 0.000000 23 O 2.230229 2.232088 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 2.374510 0.548138 -0.715580 2 6 0 1.449112 1.360779 -0.015415 3 6 0 1.275759 -1.325098 0.285229 4 6 0 2.278052 -0.835383 -0.543498 5 1 0 3.018909 0.973783 -1.496508 6 1 0 2.889910 -1.516413 -1.152389 7 6 0 -0.301297 0.718328 -1.094768 8 1 0 0.025501 1.379196 -1.902124 9 6 0 -0.274647 -0.695228 -1.119601 10 1 0 0.122425 -1.308009 -1.930929 11 1 0 0.999736 -2.392229 0.291125 12 1 0 1.362728 2.437737 -0.230697 13 6 0 0.875954 -0.547133 1.498041 14 1 0 -0.175680 -0.812416 1.793549 15 1 0 1.538136 -0.898157 2.338668 16 6 0 1.000761 0.943957 1.349879 17 1 0 0.030335 1.446586 1.609518 18 1 0 1.766538 1.328111 2.080881 19 6 0 -1.455509 1.105081 -0.237286 20 6 0 -1.386946 -1.171493 -0.258852 21 8 0 -1.761293 -2.262154 0.142635 22 8 0 -1.974162 2.164361 0.076517 23 8 0 -2.088673 -0.058442 0.244597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262493 0.8834582 0.6765556 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 470.9745953663 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) = -0.477600510769E-01 A.U. after 16 cycles Convg = 0.6507D-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 0.021719653 -0.001341073 0.002748935 2 6 -0.013578461 0.007195701 -0.001356921 3 6 0.008182561 0.001484478 -0.000547469 4 6 -0.003605412 -0.008179474 -0.000676237 5 1 0.000341940 -0.000250518 0.001300290 6 1 0.000204836 0.000080327 -0.001418804 7 6 -0.005902391 0.001007354 0.000114584 8 1 0.000445707 0.000560604 -0.001305761 9 6 0.001541143 -0.001770053 0.002810625 10 1 -0.000336125 0.000818125 0.001199418 11 1 -0.001729547 -0.000065604 0.001208174 12 1 -0.002085884 0.000127145 -0.000517626 13 6 -0.004478891 0.013804453 -0.000401103 14 1 0.000265671 0.001317425 0.000260455 15 1 0.000059356 0.000311755 0.000639411 16 6 -0.003585096 -0.013325880 -0.003444662 17 1 0.000360932 -0.000676503 0.000444002 18 1 0.000606844 -0.000554944 0.000445747 19 6 0.001489632 -0.000844329 -0.003831059 20 6 -0.000114180 0.000898805 0.003029728 21 8 0.000176081 0.001330688 -0.003093163 22 8 -0.000083870 -0.000509564 0.001815008 23 8 0.000105501 -0.001418918 0.000576427 ------------------------------------------------------------------- Cartesian Forces: Max 0.021719653 RMS 0.004500671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020104716 RMS 0.002223412 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 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 --- -0.09239 -0.00247 0.00313 0.00596 0.00942 Eigenvalues --- 0.01015 0.01203 0.01288 0.01771 0.01901 Eigenvalues --- 0.02142 0.02285 0.02680 0.02946 0.03048 Eigenvalues --- 0.03169 0.03425 0.03538 0.03716 0.03813 Eigenvalues --- 0.03859 0.04009 0.04187 0.04653 0.05351 Eigenvalues --- 0.05939 0.06311 0.06542 0.06978 0.08089 Eigenvalues --- 0.09255 0.10406 0.10916 0.11054 0.11579 Eigenvalues --- 0.12714 0.13631 0.15220 0.16476 0.22153 Eigenvalues --- 0.24234 0.25036 0.26616 0.30721 0.33183 Eigenvalues --- 0.33920 0.35083 0.38973 0.39322 0.39721 Eigenvalues --- 0.39753 0.40376 0.40535 0.40816 0.40911 Eigenvalues --- 0.43964 0.43975 0.45502 0.48455 0.54417 Eigenvalues --- 0.82443 0.96601 0.97439 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 0.63809 0.56414 0.12637 -0.12058 -0.11811 D60 D46 D58 D33 D3 1 0.11533 -0.11464 -0.11088 0.10902 -0.10556 RFO step: Lambda0=1.094898457D-06 Lambda=-6.78820986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08684696 RMS(Int)= 0.00679468 Iteration 2 RMS(Cart)= 0.00669314 RMS(Int)= 0.00099224 Iteration 3 RMS(Cart)= 0.00007732 RMS(Int)= 0.00098873 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67714 -0.02010 0.00000 -0.09769 -0.09786 2.57928 R2 2.64092 -0.00231 0.00000 -0.00605 -0.00611 2.63481 R3 2.07549 -0.00056 0.00000 0.00451 0.00451 2.08000 R4 4.07133 -0.00044 0.00000 0.07084 0.07123 4.14256 R5 2.08183 -0.00076 0.00000 0.00305 0.00305 2.08488 R6 2.82752 -0.00396 0.00000 -0.01969 -0.01944 2.80808 R7 2.62611 0.00408 0.00000 0.04181 0.04197 2.66807 R8 4.12897 -0.00179 0.00000 -0.06253 -0.06291 4.06606 R9 2.08298 0.00005 0.00000 0.00235 0.00235 2.08534 R10 2.82575 -0.00410 0.00000 -0.02299 -0.02307 2.80268 R11 2.07777 0.00024 0.00000 -0.00152 -0.00152 2.07625 R12 2.06609 0.00013 0.00000 0.00136 0.00136 2.06745 R13 2.67212 -0.00190 0.00000 -0.03559 -0.03660 2.63552 R14 2.81376 0.00042 0.00000 0.00575 0.00550 2.81926 R15 2.06268 -0.00015 0.00000 0.00287 0.00287 2.06555 R16 2.80605 0.00082 0.00000 0.00555 0.00525 2.81131 R17 2.12427 0.00093 0.00000 0.00133 0.00133 2.12560 R18 2.12823 0.00063 0.00000 -0.00367 -0.00367 2.12457 R19 2.84143 0.01142 0.00000 0.10685 0.10678 2.94821 R20 2.12270 0.00036 0.00000 -0.00172 -0.00172 2.12098 R21 2.12823 0.00051 0.00000 0.00000 0.00000 2.12824 R22 2.30636 0.00039 0.00000 0.00059 0.00059 2.30695 R23 2.66371 0.00027 0.00000 0.00131 0.00208 2.66579 R24 2.30738 0.00083 0.00000 -0.00073 -0.00073 2.30665 R25 2.66228 0.00143 0.00000 0.00289 0.00363 2.66591 A1 2.05098 0.00501 0.00000 0.03136 0.03019 2.08117 A2 2.10873 -0.00298 0.00000 -0.00623 -0.00620 2.10253 A3 2.10798 -0.00194 0.00000 -0.01585 -0.01602 2.09196 A4 1.68309 -0.00140 0.00000 -0.04338 -0.04280 1.64029 A5 2.11227 -0.00171 0.00000 -0.02346 -0.02377 2.08850 A6 2.07934 0.00112 0.00000 -0.00010 -0.00143 2.07792 A7 1.70107 0.00008 0.00000 -0.00850 -0.01001 1.69106 A8 1.70178 0.00207 0.00000 0.03260 0.03265 1.73444 A9 2.01213 0.00033 0.00000 0.03258 0.03370 2.04583 A10 1.59757 -0.00319 0.00000 -0.00517 -0.00387 1.59370 A11 2.12346 0.00148 0.00000 -0.02027 -0.02115 2.10231 A12 2.08654 -0.00093 0.00000 0.02567 0.02519 2.11173 A13 1.67583 0.00060 0.00000 0.06314 0.06370 1.73953 A14 1.75359 0.00321 0.00000 -0.01200 -0.01404 1.73956 A15 2.01794 -0.00068 0.00000 -0.02163 -0.02097 1.99697 A16 2.06244 -0.00160 0.00000 -0.01425 -0.01478 2.04766 A17 2.10202 0.00064 0.00000 0.01128 0.01138 2.11341 A18 2.10986 0.00089 0.00000 -0.00306 -0.00359 2.10627 A19 1.51763 -0.00014 0.00000 0.03091 0.03013 1.54775 A20 1.86668 -0.00026 0.00000 0.00844 0.00865 1.87533 A21 1.83779 0.00063 0.00000 -0.04334 -0.04257 1.79521 A22 2.19648 0.00009 0.00000 0.00155 0.00235 2.19883 A23 2.09434 -0.00055 0.00000 -0.01162 -0.01053 2.08381 A24 1.85916 0.00033 0.00000 0.00868 0.00673 1.86588 A25 1.86530 0.00044 0.00000 0.00355 0.00202 1.86731 A26 1.62877 -0.00039 0.00000 -0.03774 -0.03746 1.59130 A27 1.63721 0.00071 0.00000 0.08205 0.08242 1.71963 A28 2.19090 -0.00122 0.00000 -0.01588 -0.01521 2.17570 A29 1.87165 0.00107 0.00000 0.00677 0.00421 1.87586 A30 2.12152 -0.00012 0.00000 -0.00806 -0.00711 2.11441 A31 1.91832 0.00064 0.00000 0.00364 0.00433 1.92264 A32 1.86088 0.00163 0.00000 0.04495 0.04601 1.90689 A33 1.99744 -0.00415 0.00000 -0.03078 -0.03440 1.96304 A34 1.85489 -0.00091 0.00000 -0.00299 -0.00389 1.85100 A35 1.91514 0.00230 0.00000 0.00338 0.00370 1.91884 A36 1.91116 0.00067 0.00000 -0.01561 -0.01332 1.89784 A37 1.97256 0.00028 0.00000 -0.00402 -0.00791 1.96465 A38 1.92317 0.00003 0.00000 0.02061 0.02204 1.94521 A39 1.86868 -0.00035 0.00000 0.00130 0.00213 1.87081 A40 1.92757 -0.00011 0.00000 -0.00727 -0.00631 1.92125 A41 1.90788 0.00048 0.00000 -0.01056 -0.00924 1.89864 A42 1.85956 -0.00037 0.00000 0.00009 -0.00062 1.85894 A43 2.35030 0.00019 0.00000 0.00800 0.00743 2.35773 A44 1.90781 -0.00048 0.00000 -0.00723 -0.00936 1.89845 A45 2.02377 0.00031 0.00000 0.00335 0.00281 2.02658 A46 2.35570 0.00024 0.00000 -0.00154 -0.00317 2.35253 A47 1.90377 -0.00142 0.00000 -0.00542 -0.00867 1.89510 A48 2.02139 0.00125 0.00000 0.01473 0.01307 2.03446 A49 1.88204 0.00052 0.00000 0.00078 0.00061 1.88265 D1 -1.17306 -0.00098 0.00000 -0.01206 -0.01287 -1.18594 D2 -2.96606 0.00026 0.00000 0.03183 0.03033 -2.93573 D3 0.61273 0.00087 0.00000 0.00021 -0.00043 0.61230 D4 1.78167 -0.00058 0.00000 0.04169 0.04229 1.82396 D5 -0.01132 0.00067 0.00000 0.08558 0.08549 0.07417 D6 -2.71572 0.00127 0.00000 0.05396 0.05473 -2.66098 D7 0.01395 -0.00001 0.00000 0.03975 0.04126 0.05521 D8 3.01420 -0.00050 0.00000 -0.00840 -0.00648 3.00772 D9 -2.94088 -0.00030 0.00000 -0.01505 -0.01463 -2.95550 D10 0.05938 -0.00079 0.00000 -0.06321 -0.06237 -0.00299 D11 -1.36011 0.00138 0.00000 0.00532 0.00435 -1.35576 D12 0.85032 0.00139 0.00000 0.01883 0.01927 0.86959 D13 2.82348 0.00193 0.00000 0.01284 0.01150 2.83499 D14 0.77860 -0.00069 0.00000 -0.03060 -0.03059 0.74802 D15 2.98903 -0.00068 0.00000 -0.01708 -0.01566 2.97337 D16 -1.32099 -0.00014 0.00000 -0.02308 -0.02343 -1.34442 D17 2.81816 0.00011 0.00000 0.00814 0.00918 2.82734 D18 -1.25460 0.00011 0.00000 0.02166 0.02410 -1.23049 D19 0.71857 0.00065 0.00000 0.01566 0.01633 0.73490 D20 -0.61561 -0.00074 0.00000 -0.10295 -0.10357 -0.71918 D21 -2.78145 -0.00082 0.00000 -0.10620 -0.10625 -2.88770 D22 1.48614 -0.00020 0.00000 -0.11765 -0.11834 1.36779 D23 1.15944 -0.00087 0.00000 -0.13436 -0.13472 1.02472 D24 -1.00639 -0.00096 0.00000 -0.13761 -0.13741 -1.14380 D25 -3.02200 -0.00034 0.00000 -0.14907 -0.14949 3.11170 D26 2.93890 0.00035 0.00000 -0.11967 -0.11986 2.81904 D27 0.77306 0.00026 0.00000 -0.12292 -0.12255 0.65052 D28 -1.24254 0.00088 0.00000 -0.13437 -0.13463 -1.37717 D29 1.18915 0.00087 0.00000 0.00161 0.00257 1.19171 D30 -1.81044 0.00138 0.00000 0.04879 0.04883 -1.76161 D31 2.90014 -0.00026 0.00000 0.07058 0.07224 2.97238 D32 -0.09945 0.00026 0.00000 0.11776 0.11850 0.01905 D33 -0.60779 -0.00082 0.00000 0.01452 0.01739 -0.59040 D34 2.67581 -0.00031 0.00000 0.06170 0.06365 2.73946 D35 -1.21192 0.00315 0.00000 0.02003 0.01933 -1.19259 D36 1.03515 0.00179 0.00000 -0.01263 -0.01217 1.02299 D37 -3.11958 0.00170 0.00000 -0.01606 -0.01570 -3.13528 D38 2.94083 0.00205 0.00000 0.03507 0.03425 2.97508 D39 -1.09528 0.00069 0.00000 0.00242 0.00275 -1.09253 D40 1.03317 0.00060 0.00000 -0.00102 -0.00078 1.03239 D41 0.89019 0.00191 0.00000 0.04351 0.04237 0.93256 D42 3.13726 0.00054 0.00000 0.01086 0.01088 -3.13504 D43 -1.01747 0.00046 0.00000 0.00742 0.00734 -1.01012 D44 2.72120 -0.00080 0.00000 -0.14812 -0.14857 2.57264 D45 -1.55859 -0.00068 0.00000 -0.12570 -0.12522 -1.68380 D46 0.55717 -0.00128 0.00000 -0.13262 -0.13177 0.42540 D47 1.01389 0.00130 0.00000 -0.14164 -0.14186 0.87202 D48 3.01728 0.00141 0.00000 -0.11921 -0.11851 2.89877 D49 -1.15015 0.00082 0.00000 -0.12613 -0.12507 -1.27522 D50 -0.76530 -0.00089 0.00000 -0.20139 -0.20110 -0.96640 D51 1.23810 -0.00077 0.00000 -0.17896 -0.17775 1.06035 D52 -2.92933 -0.00136 0.00000 -0.18588 -0.18430 -3.11364 D53 0.19904 0.00005 0.00000 -0.00618 -0.00551 0.19353 D54 -1.66702 0.00086 0.00000 0.04989 0.05017 -1.61685 D55 1.93734 0.00138 0.00000 0.08841 0.08872 2.02606 D56 1.92213 -0.00030 0.00000 0.04131 0.04189 1.96402 D57 0.05607 0.00051 0.00000 0.09738 0.09757 0.15364 D58 -2.62275 0.00103 0.00000 0.13590 0.13612 -2.48663 D59 -1.75951 -0.00070 0.00000 0.03539 0.03602 -1.72349 D60 2.65761 0.00011 0.00000 0.09146 0.09171 2.74932 D61 -0.02121 0.00063 0.00000 0.12999 0.13026 0.10905 D62 1.23231 -0.00097 0.00000 -0.17731 -0.17738 1.05493 D63 -1.96852 -0.00043 0.00000 -0.08438 -0.08410 -2.05262 D64 -0.43290 -0.00100 0.00000 -0.18434 -0.18459 -0.61750 D65 2.64945 -0.00046 0.00000 -0.09141 -0.09131 2.55814 D66 -3.07243 -0.00084 0.00000 -0.18323 -0.18349 3.02727 D67 0.00992 -0.00031 0.00000 -0.09029 -0.09020 -0.08028 D68 -1.13455 -0.00104 0.00000 -0.22888 -0.22884 -1.36339 D69 1.92802 0.00011 0.00000 -0.09607 -0.09579 1.83223 D70 -3.03659 -0.00195 0.00000 -0.26266 -0.26262 2.98398 D71 0.02598 -0.00080 0.00000 -0.12984 -0.12957 -0.10359 D72 0.54545 -0.00107 0.00000 -0.22325 -0.22295 0.32251 D73 -2.67516 0.00008 0.00000 -0.09043 -0.08989 -2.76506 D74 0.04344 -0.00032 0.00000 0.15370 0.15297 0.19641 D75 2.20686 -0.00015 0.00000 0.17224 0.17123 2.37809 D76 -2.03579 -0.00038 0.00000 0.16183 0.16145 -1.87434 D77 -2.12229 0.00009 0.00000 0.16900 0.16933 -1.95296 D78 0.04113 0.00026 0.00000 0.18754 0.18759 0.22872 D79 2.08166 0.00002 0.00000 0.17713 0.17781 2.25948 D80 2.13127 -0.00051 0.00000 0.17964 0.17953 2.31080 D81 -1.98849 -0.00034 0.00000 0.19818 0.19778 -1.79071 D82 0.05204 -0.00058 0.00000 0.18777 0.18801 0.24005 D83 0.00630 -0.00018 0.00000 0.00940 0.00880 0.01510 D84 3.10104 0.00025 0.00000 0.08316 0.08241 -3.09973 D85 -0.01960 0.00061 0.00000 0.07251 0.07170 0.05209 D86 3.05991 0.00149 0.00000 0.17623 0.17664 -3.04664 Item Value Threshold Converged? Maximum Force 0.020105 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.570139 0.001800 NO RMS Displacement 0.089307 0.001200 NO Predicted change in Energy=-7.135073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872677 -0.647219 -0.196729 2 6 0 0.420161 -0.975416 0.092745 3 6 0 -0.300725 1.630889 0.280410 4 6 0 -1.281950 0.680111 -0.075446 5 1 0 -1.551833 -1.391867 -0.639185 6 1 0 -2.275418 1.001021 -0.417774 7 6 0 1.241103 0.109203 -1.626315 8 1 0 0.926567 -0.719694 -2.267358 9 6 0 0.690305 1.390430 -1.614242 10 1 0 -0.216065 1.682464 -2.150852 11 1 0 -0.525802 2.710296 0.236142 12 1 0 0.805425 -1.971752 -0.183105 13 6 0 0.813710 1.273838 1.191547 14 1 0 1.739470 1.850321 0.916135 15 1 0 0.551730 1.588165 2.238712 16 6 0 1.119186 -0.256086 1.189121 17 1 0 2.227727 -0.427633 1.151240 18 1 0 0.759761 -0.699194 2.160114 19 6 0 2.682709 0.253304 -1.270320 20 6 0 1.804354 2.353765 -1.404304 21 8 0 1.910032 3.569030 -1.447731 22 8 0 3.597627 -0.521037 -1.038728 23 8 0 2.987331 1.626028 -1.157035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364895 0.000000 3 C 2.396782 2.710668 0.000000 4 C 1.394280 2.380386 1.411884 0.000000 5 H 1.100691 2.144274 3.398231 2.164192 0.000000 6 H 2.175600 3.381284 2.187146 1.098704 2.509683 7 C 2.661570 2.192148 2.885890 3.016111 3.320862 8 H 2.744091 2.427329 3.677309 3.411961 3.040596 9 C 2.933303 2.929848 2.151666 2.600430 3.703929 10 H 3.110813 3.535935 2.433282 2.539318 3.677081 11 H 3.403029 3.807871 1.103512 2.188721 4.318180 12 H 2.137896 1.103271 3.797030 3.376552 2.470008 13 C 2.908895 2.534046 1.483112 2.519836 4.006664 14 H 3.781466 3.225421 2.148184 3.388452 4.874780 15 H 3.599618 3.345808 2.136223 3.089056 4.646273 16 C 2.457862 1.485972 2.530332 2.870723 3.430313 17 H 3.387883 2.165127 3.374749 3.879393 4.291905 18 H 2.867449 2.113206 3.176035 3.326980 3.695854 19 C 3.821558 2.913215 3.633645 4.162740 4.586530 20 C 4.198885 3.903920 2.791446 3.753965 5.087155 21 O 5.204347 5.024418 3.410324 4.518603 6.103175 22 O 4.550660 3.403379 4.644143 5.116732 5.237835 23 O 4.581430 3.862619 3.588535 4.504593 5.475387 6 7 8 9 10 6 H 0.000000 7 C 3.823850 0.000000 8 H 4.078545 1.094047 0.000000 9 C 3.221597 1.394657 2.221487 0.000000 10 H 2.776484 2.207629 2.662620 1.093042 0.000000 11 H 2.531874 3.654639 4.487953 2.577767 2.617273 12 H 4.287662 2.569639 2.434427 3.655910 4.274198 13 C 3.493860 3.078862 3.993862 2.810920 3.521227 14 H 4.315085 3.121525 4.171381 2.777599 3.641250 15 H 3.923572 4.195354 5.076552 3.860512 4.457204 16 C 3.960527 2.841651 3.492747 3.279299 4.086110 17 H 4.978070 2.996070 3.669486 3.649234 4.618272 18 H 4.329959 3.901569 4.430660 4.314755 5.020852 19 C 5.086152 1.491887 2.241617 2.319701 3.349735 20 C 4.409955 2.324780 3.310819 1.487680 2.256118 21 O 5.017318 3.528423 4.475729 2.502350 2.928105 22 O 6.098763 2.509117 2.946788 3.526676 4.542740 23 O 5.351044 2.360148 3.313907 2.353906 3.354490 11 12 13 14 15 11 H 0.000000 12 H 4.885643 0.000000 13 C 2.184148 3.524712 0.000000 14 H 2.516626 4.085219 1.124819 0.000000 15 H 2.535850 4.313069 1.124272 1.796848 0.000000 16 C 3.523291 2.219225 1.560125 2.212741 2.196568 17 H 4.273866 2.487514 2.212708 2.341526 2.838134 18 H 4.120553 2.666864 2.198610 3.001223 2.298144 19 C 4.312862 3.107589 3.255063 2.867185 4.316970 20 C 2.871899 4.604268 2.980950 2.375311 3.927693 21 O 3.083203 5.789621 3.665463 2.927612 4.399849 22 O 5.391612 3.260838 3.993232 3.591320 4.946497 23 O 3.931754 4.318944 3.219395 2.430123 4.179077 16 17 18 19 20 16 C 0.000000 17 H 1.122375 0.000000 18 H 1.126214 1.801804 0.000000 19 C 2.958535 2.556293 4.046339 0.000000 20 C 3.742543 3.800819 4.807994 2.280656 0.000000 21 O 4.712742 4.777959 5.705909 3.409185 1.220624 22 O 3.343080 2.584823 4.279932 1.220785 3.407926 23 O 3.540729 3.181612 4.623008 1.410673 1.410737 21 22 23 21 O 0.000000 22 O 4.443412 0.000000 23 O 2.240611 2.235250 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 2.379507 0.204126 -0.784305 2 6 0 1.643990 1.166390 -0.155018 3 6 0 1.102133 -1.426134 0.421985 4 6 0 2.147476 -1.137054 -0.481955 5 1 0 3.058216 0.470539 -1.608864 6 1 0 2.629984 -1.939820 -1.056328 7 6 0 -0.227636 0.599449 -1.145526 8 1 0 0.119587 1.119293 -2.043378 9 6 0 -0.375126 -0.780020 -1.002764 10 1 0 -0.030846 -1.520464 -1.729369 11 1 0 0.768020 -2.466437 0.576507 12 1 0 1.677929 2.206456 -0.521510 13 6 0 0.785775 -0.507702 1.542708 14 1 0 -0.317032 -0.530373 1.762983 15 1 0 1.296744 -0.871484 2.475746 16 6 0 1.241937 0.957245 1.260159 17 1 0 0.438532 1.677426 1.569362 18 1 0 2.140646 1.186801 1.898894 19 6 0 -1.265446 1.238134 -0.284854 20 6 0 -1.592464 -1.016564 -0.180981 21 8 0 -2.246119 -2.001250 0.124063 22 8 0 -1.528016 2.383084 0.047506 23 8 0 -2.078697 0.228271 0.270840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303995 0.8730948 0.6703166 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 470.3227603603 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) = -0.455345267177E-01 A.U. after 16 cycles Convg = 0.9975D-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 -0.032902142 0.002379973 -0.007464317 2 6 0.029720139 -0.008946552 0.006696405 3 6 -0.016655013 -0.007909528 -0.002279870 4 6 0.013285078 0.017543174 0.005987905 5 1 -0.001042243 0.000243642 -0.001742071 6 1 0.000390912 0.000060950 0.000505058 7 6 0.008873608 -0.014496627 -0.001859651 8 1 -0.001436006 -0.001014372 0.002766703 9 6 -0.007467230 0.012784272 -0.004403307 10 1 0.000409296 0.002681961 -0.000995470 11 1 -0.001185881 -0.000815699 -0.002587268 12 1 0.002421696 0.000226047 0.001778432 13 6 0.007011643 -0.024719461 0.001667990 14 1 -0.000350324 -0.001849140 0.001357430 15 1 -0.001264597 -0.001224238 -0.000908009 16 6 -0.000150910 0.021735327 0.002539602 17 1 -0.000916221 0.001512413 -0.001673823 18 1 0.000262117 0.001248245 -0.000480970 19 6 -0.000697309 -0.001170407 0.002777211 20 6 0.001464241 0.001204598 -0.001358115 21 8 0.000001983 -0.002015041 0.002319114 22 8 -0.000490153 0.001127635 -0.002031160 23 8 0.000717315 0.001412829 -0.000611817 ------------------------------------------------------------------- Cartesian Forces: Max 0.032902142 RMS 0.008324739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031133922 RMS 0.003864352 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 19 21 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 --- -0.09225 0.00011 0.00324 0.00664 0.00777 Eigenvalues --- 0.00984 0.01207 0.01264 0.01770 0.01864 Eigenvalues --- 0.02100 0.02275 0.02660 0.02934 0.03052 Eigenvalues --- 0.03111 0.03432 0.03549 0.03717 0.03829 Eigenvalues --- 0.03858 0.04027 0.04236 0.04752 0.05363 Eigenvalues --- 0.06025 0.06330 0.06530 0.06975 0.08109 Eigenvalues --- 0.09271 0.10456 0.10948 0.11068 0.11615 Eigenvalues --- 0.12806 0.13706 0.15415 0.16501 0.22133 Eigenvalues --- 0.25005 0.26687 0.26958 0.30844 0.33114 Eigenvalues --- 0.34065 0.35172 0.38964 0.39433 0.39722 Eigenvalues --- 0.39757 0.40378 0.40545 0.40813 0.40918 Eigenvalues --- 0.43982 0.44331 0.45689 0.48959 0.54391 Eigenvalues --- 0.82585 0.96593 0.97444 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 0.63743 0.56540 0.12675 -0.12550 -0.11581 D60 D58 D33 D46 D3 1 0.11392 -0.11160 0.11046 -0.11004 -0.10426 RFO step: Lambda0=1.341594133D-05 Lambda=-8.05140327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03029265 RMS(Int)= 0.00062308 Iteration 2 RMS(Cart)= 0.00068537 RMS(Int)= 0.00021341 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57928 0.03113 0.00000 0.07887 0.07858 2.65786 R2 2.63481 0.00368 0.00000 0.00352 0.00315 2.63796 R3 2.08000 0.00118 0.00000 -0.00309 -0.00309 2.07691 R4 4.14256 -0.00104 0.00000 -0.07038 -0.07045 4.07210 R5 2.08488 0.00020 0.00000 -0.00373 -0.00373 2.08115 R6 2.80808 0.00125 0.00000 -0.00887 -0.00880 2.79928 R7 2.66807 -0.01580 0.00000 -0.04652 -0.04657 2.62150 R8 4.06606 0.00310 0.00000 0.06752 0.06760 4.13366 R9 2.08534 -0.00045 0.00000 -0.00172 -0.00172 2.08362 R10 2.80268 0.00742 0.00000 0.02221 0.02244 2.82512 R11 2.07625 -0.00049 0.00000 0.00260 0.00260 2.07885 R12 2.06745 -0.00044 0.00000 -0.00191 -0.00191 2.06553 R13 2.63552 0.01430 0.00000 0.03967 0.03964 2.67516 R14 2.81926 -0.00063 0.00000 0.00074 0.00066 2.81992 R15 2.06555 0.00087 0.00000 -0.00205 -0.00205 2.06350 R16 2.81131 0.00124 0.00000 0.00064 0.00069 2.81200 R17 2.12560 -0.00157 0.00000 -0.00123 -0.00123 2.12437 R18 2.12457 -0.00089 0.00000 0.00271 0.00271 2.12728 R19 2.94821 -0.02053 0.00000 -0.09771 -0.09737 2.85084 R20 2.12098 -0.00108 0.00000 0.00147 0.00147 2.12246 R21 2.12824 -0.00099 0.00000 0.00161 0.00161 2.12984 R22 2.30695 -0.00147 0.00000 -0.00072 -0.00072 2.30623 R23 2.66579 0.00100 0.00000 -0.00214 -0.00215 2.66363 R24 2.30665 -0.00209 0.00000 -0.00131 -0.00131 2.30534 R25 2.66591 0.00004 0.00000 -0.00028 -0.00021 2.66570 A1 2.08117 -0.00794 0.00000 -0.02533 -0.02542 2.05575 A2 2.10253 0.00492 0.00000 0.01039 0.01043 2.11296 A3 2.09196 0.00299 0.00000 0.01402 0.01403 2.10599 A4 1.64029 -0.00061 0.00000 -0.00451 -0.00440 1.63589 A5 2.08850 0.00290 0.00000 -0.01006 -0.01018 2.07833 A6 2.07792 -0.00307 0.00000 -0.01351 -0.01363 2.06428 A7 1.69106 -0.00076 0.00000 -0.00374 -0.00390 1.68716 A8 1.73444 0.00081 0.00000 0.02078 0.02065 1.75508 A9 2.04583 0.00042 0.00000 0.01835 0.01849 2.06431 A10 1.59370 0.00340 0.00000 0.00135 0.00176 1.59546 A11 2.10231 -0.00280 0.00000 -0.00436 -0.00483 2.09748 A12 2.11173 0.00012 0.00000 -0.00631 -0.00632 2.10541 A13 1.73953 -0.00167 0.00000 -0.02610 -0.02586 1.71367 A14 1.73956 -0.00179 0.00000 -0.00824 -0.00886 1.73069 A15 1.99697 0.00257 0.00000 0.02317 0.02316 2.02013 A16 2.04766 0.00402 0.00000 0.01451 0.01463 2.06229 A17 2.11341 -0.00156 0.00000 -0.01227 -0.01240 2.10101 A18 2.10627 -0.00224 0.00000 0.00075 0.00061 2.10688 A19 1.54775 0.00035 0.00000 -0.01263 -0.01329 1.53447 A20 1.87533 -0.00022 0.00000 0.03190 0.03139 1.90672 A21 1.79521 -0.00035 0.00000 -0.03377 -0.03338 1.76183 A22 2.19883 0.00108 0.00000 0.02201 0.02233 2.22116 A23 2.08381 0.00022 0.00000 -0.01151 -0.01196 2.07185 A24 1.86588 -0.00115 0.00000 -0.00388 -0.00383 1.86205 A25 1.86731 -0.00271 0.00000 -0.03657 -0.03661 1.83070 A26 1.59130 -0.00053 0.00000 0.00689 0.00748 1.59879 A27 1.71963 0.00259 0.00000 0.01497 0.01466 1.73429 A28 2.17570 0.00385 0.00000 0.02760 0.02788 2.20358 A29 1.87586 -0.00289 0.00000 -0.00969 -0.00987 1.86599 A30 2.11441 -0.00055 0.00000 -0.01102 -0.01118 2.10323 A31 1.92264 -0.00048 0.00000 -0.00683 -0.00704 1.91560 A32 1.90689 -0.00277 0.00000 -0.02885 -0.02882 1.87807 A33 1.96304 0.00669 0.00000 0.02339 0.02335 1.98638 A34 1.85100 0.00141 0.00000 0.00715 0.00696 1.85796 A35 1.91884 -0.00356 0.00000 0.00215 0.00206 1.92090 A36 1.89784 -0.00162 0.00000 0.00182 0.00215 1.89999 A37 1.96465 0.00067 0.00000 0.00986 0.00954 1.97419 A38 1.94521 -0.00048 0.00000 -0.01330 -0.01319 1.93202 A39 1.87081 0.00060 0.00000 -0.00607 -0.00606 1.86475 A40 1.92125 0.00006 0.00000 0.00602 0.00610 1.92735 A41 1.89864 -0.00161 0.00000 0.00104 0.00121 1.89985 A42 1.85894 0.00074 0.00000 0.00201 0.00188 1.86083 A43 2.35773 -0.00017 0.00000 -0.00426 -0.00418 2.35355 A44 1.89845 0.00099 0.00000 0.00610 0.00593 1.90437 A45 2.02658 -0.00081 0.00000 -0.00169 -0.00161 2.02496 A46 2.35253 0.00002 0.00000 -0.00145 -0.00147 2.35106 A47 1.89510 0.00150 0.00000 0.00884 0.00886 1.90396 A48 2.03446 -0.00148 0.00000 -0.00764 -0.00765 2.02681 A49 1.88265 0.00167 0.00000 0.00102 0.00097 1.88362 D1 -1.18594 -0.00119 0.00000 -0.00317 -0.00309 -1.18903 D2 -2.93573 -0.00045 0.00000 0.00560 0.00570 -2.93003 D3 0.61230 -0.00122 0.00000 0.01562 0.01551 0.62781 D4 1.82396 -0.00120 0.00000 -0.01017 -0.01007 1.81389 D5 0.07417 -0.00046 0.00000 -0.00140 -0.00127 0.07290 D6 -2.66098 -0.00123 0.00000 0.00862 0.00854 -2.65245 D7 0.05521 -0.00041 0.00000 -0.02916 -0.02906 0.02615 D8 3.00772 0.00064 0.00000 -0.01134 -0.01130 2.99642 D9 -2.95550 -0.00056 0.00000 -0.02195 -0.02185 -2.97735 D10 -0.00299 0.00049 0.00000 -0.00413 -0.00409 -0.00708 D11 -1.35576 -0.00177 0.00000 0.00803 0.00832 -1.34744 D12 0.86959 -0.00053 0.00000 0.03355 0.03410 0.90369 D13 2.83499 -0.00205 0.00000 0.02658 0.02640 2.86139 D14 0.74802 0.00095 0.00000 -0.00360 -0.00339 0.74463 D15 2.97337 0.00220 0.00000 0.02192 0.02239 2.99576 D16 -1.34442 0.00068 0.00000 0.01495 0.01469 -1.32973 D17 2.82734 0.00138 0.00000 0.01930 0.01974 2.84707 D18 -1.23049 0.00263 0.00000 0.04482 0.04551 -1.18498 D19 0.73490 0.00111 0.00000 0.03785 0.03782 0.77272 D20 -0.71918 0.00213 0.00000 0.00117 0.00112 -0.71806 D21 -2.88770 0.00191 0.00000 -0.00401 -0.00395 -2.89164 D22 1.36779 0.00093 0.00000 0.00432 0.00427 1.37206 D23 1.02472 0.00108 0.00000 0.00462 0.00431 1.02904 D24 -1.14380 0.00086 0.00000 -0.00056 -0.00075 -1.14455 D25 3.11170 -0.00011 0.00000 0.00777 0.00746 3.11916 D26 2.81904 0.00078 0.00000 0.01727 0.01737 2.83640 D27 0.65052 0.00056 0.00000 0.01209 0.01231 0.66282 D28 -1.37717 -0.00042 0.00000 0.02042 0.02052 -1.35666 D29 1.19171 0.00130 0.00000 0.01627 0.01607 1.20778 D30 -1.76161 0.00018 0.00000 0.00003 -0.00028 -1.76189 D31 2.97238 0.00100 0.00000 -0.01407 -0.01372 2.95865 D32 0.01905 -0.00012 0.00000 -0.03031 -0.03007 -0.01102 D33 -0.59040 0.00128 0.00000 0.02609 0.02634 -0.56406 D34 2.73946 0.00016 0.00000 0.00985 0.00999 2.74945 D35 -1.19259 -0.00425 0.00000 0.02316 0.02266 -1.16993 D36 1.02299 -0.00101 0.00000 0.04628 0.04615 1.06914 D37 -3.13528 -0.00136 0.00000 0.03811 0.03808 -3.09720 D38 2.97508 -0.00189 0.00000 0.03072 0.03040 3.00547 D39 -1.09253 0.00135 0.00000 0.05383 0.05389 -1.03864 D40 1.03239 0.00100 0.00000 0.04567 0.04582 1.07820 D41 0.93256 -0.00363 0.00000 0.01590 0.01542 0.94798 D42 -3.13504 -0.00039 0.00000 0.03901 0.03891 -3.09613 D43 -1.01012 -0.00075 0.00000 0.03085 0.03084 -0.97929 D44 2.57264 0.00175 0.00000 0.01533 0.01526 2.58790 D45 -1.68380 0.00157 0.00000 0.00334 0.00347 -1.68033 D46 0.42540 0.00198 0.00000 0.00102 0.00113 0.42652 D47 0.87202 -0.00121 0.00000 0.02048 0.02023 0.89225 D48 2.89877 -0.00140 0.00000 0.00849 0.00844 2.90721 D49 -1.27522 -0.00099 0.00000 0.00616 0.00609 -1.26912 D50 -0.96640 0.00084 0.00000 0.04748 0.04766 -0.91874 D51 1.06035 0.00065 0.00000 0.03549 0.03587 1.09622 D52 -3.11364 0.00107 0.00000 0.03317 0.03352 -3.08012 D53 0.19353 -0.00260 0.00000 -0.04609 -0.04609 0.14744 D54 -1.61685 -0.00164 0.00000 -0.03969 -0.03955 -1.65639 D55 2.02606 -0.00195 0.00000 -0.04809 -0.04802 1.97805 D56 1.96402 -0.00180 0.00000 -0.02683 -0.02674 1.93727 D57 0.15364 -0.00084 0.00000 -0.02043 -0.02020 0.13344 D58 -2.48663 -0.00116 0.00000 -0.02883 -0.02867 -2.51530 D59 -1.72349 -0.00159 0.00000 -0.01996 -0.01993 -1.74342 D60 2.74932 -0.00063 0.00000 -0.01356 -0.01339 2.73593 D61 0.10905 -0.00094 0.00000 -0.02195 -0.02186 0.08718 D62 1.05493 0.00147 0.00000 0.01058 0.01077 1.06570 D63 -2.05262 0.00101 0.00000 0.00481 0.00506 -2.04755 D64 -0.61750 0.00120 0.00000 0.04872 0.04862 -0.56887 D65 2.55814 0.00075 0.00000 0.04295 0.04292 2.60106 D66 3.02727 0.00064 0.00000 0.03013 0.03003 3.05730 D67 -0.08028 0.00019 0.00000 0.02436 0.02432 -0.05596 D68 -1.36339 -0.00046 0.00000 -0.03074 -0.03096 -1.39435 D69 1.83223 -0.00139 0.00000 -0.02459 -0.02482 1.80741 D70 2.98398 0.00227 0.00000 0.00576 0.00580 2.98978 D71 -0.10359 0.00133 0.00000 0.01192 0.01195 -0.09164 D72 0.32251 0.00041 0.00000 -0.01562 -0.01557 0.30694 D73 -2.76506 -0.00052 0.00000 -0.00947 -0.00943 -2.77448 D74 0.19641 0.00054 0.00000 -0.00240 -0.00253 0.19388 D75 2.37809 0.00045 0.00000 -0.00797 -0.00808 2.37000 D76 -1.87434 0.00044 0.00000 -0.00158 -0.00166 -1.87599 D77 -1.95296 -0.00094 0.00000 -0.01161 -0.01166 -1.96462 D78 0.22872 -0.00104 0.00000 -0.01718 -0.01722 0.21150 D79 2.25948 -0.00104 0.00000 -0.01079 -0.01079 2.24868 D80 2.31080 0.00025 0.00000 -0.02239 -0.02239 2.28841 D81 -1.79071 0.00016 0.00000 -0.02796 -0.02795 -1.81866 D82 0.24005 0.00016 0.00000 -0.02157 -0.02152 0.21853 D83 0.01510 0.00073 0.00000 -0.01652 -0.01655 -0.00145 D84 -3.09973 0.00036 0.00000 -0.02096 -0.02096 -3.12069 D85 0.05209 -0.00092 0.00000 0.00434 0.00419 0.05628 D86 -3.04664 -0.00169 0.00000 0.00912 0.00895 -3.03769 Item Value Threshold Converged? Maximum Force 0.031134 0.000450 NO RMS Force 0.003864 0.000300 NO Maximum Displacement 0.131057 0.001800 NO RMS Displacement 0.030135 0.001200 NO Predicted change in Energy=-4.382153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878361 -0.650728 -0.196006 2 6 0 0.464195 -0.958302 0.088807 3 6 0 -0.329713 1.621235 0.291978 4 6 0 -1.281459 0.680019 -0.072334 5 1 0 -1.553091 -1.402932 -0.628267 6 1 0 -2.279464 0.992982 -0.413236 7 6 0 1.218571 0.104605 -1.627174 8 1 0 0.899483 -0.741249 -2.241532 9 6 0 0.687929 1.417009 -1.633533 10 1 0 -0.200337 1.751817 -2.173215 11 1 0 -0.563259 2.697193 0.232781 12 1 0 0.857482 -1.948220 -0.190906 13 6 0 0.799794 1.250835 1.198622 14 1 0 1.709917 1.857585 0.939228 15 1 0 0.507413 1.545961 2.244869 16 6 0 1.136457 -0.219635 1.182760 17 1 0 2.248964 -0.366626 1.135852 18 1 0 0.790639 -0.682899 2.150266 19 6 0 2.662599 0.227975 -1.271740 20 6 0 1.827709 2.345924 -1.404829 21 8 0 1.969541 3.556871 -1.446402 22 8 0 3.565913 -0.563134 -1.053672 23 8 0 2.991804 1.592678 -1.145274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406477 0.000000 3 C 2.387668 2.706581 0.000000 4 C 1.395947 2.399452 1.387239 0.000000 5 H 1.099055 2.186626 3.389556 2.172908 0.000000 6 H 2.170728 3.404000 2.166462 1.100079 2.512819 7 C 2.648753 2.154865 2.894908 2.999796 3.309470 8 H 2.711660 2.380560 3.675721 3.388500 3.009248 9 C 2.965685 2.942552 2.187440 2.618967 3.739626 10 H 3.184540 3.592087 2.472037 2.594471 3.764206 11 H 3.389944 3.799873 1.102603 2.162845 4.304903 12 H 2.167179 1.101295 3.792574 3.390688 2.509878 13 C 2.894328 2.494916 1.494987 2.504551 3.989495 14 H 3.778832 3.194411 2.152878 3.370201 4.871882 15 H 3.564222 3.304816 2.126083 3.052761 4.603972 16 C 2.479179 1.481317 2.516336 2.868964 3.451620 17 H 3.410971 2.152158 3.363524 3.875444 4.317600 18 H 2.879511 2.105238 3.165037 3.330328 3.705639 19 C 3.803645 2.844524 3.652440 4.147109 4.565737 20 C 4.214735 3.874020 2.838802 3.770638 5.107522 21 O 5.232391 5.000971 3.472062 4.553388 6.138235 22 O 4.527122 3.328974 4.664562 5.099555 5.204847 23 O 4.572981 3.797270 3.619252 4.499436 5.467820 6 7 8 9 10 6 H 0.000000 7 C 3.807769 0.000000 8 H 4.056591 1.093033 0.000000 9 C 3.236409 1.415636 2.252220 0.000000 10 H 2.827742 2.241599 2.725738 1.091957 0.000000 11 H 2.503404 3.654567 4.481598 2.586014 2.610415 12 H 4.305871 2.531273 2.379834 3.665336 4.328834 13 C 3.485169 3.078041 3.976556 2.839231 3.552539 14 H 4.300216 3.146550 4.186642 2.803152 3.653431 15 H 3.890757 4.192370 5.051023 3.884741 4.479146 16 C 3.960575 2.829770 3.471889 3.288052 4.115362 17 H 4.975426 2.986315 3.656250 3.645226 4.629989 18 H 4.336548 3.882311 4.393534 4.328660 5.059878 19 C 5.074076 1.492237 2.233487 2.333242 3.366178 20 C 4.436505 2.333238 3.330512 1.488048 2.248633 21 O 5.069023 3.537622 4.500121 2.501310 2.914592 22 O 6.082769 2.506949 2.924479 3.541185 4.560374 23 O 5.355538 2.364518 3.320663 2.361588 3.357343 11 12 13 14 15 11 H 0.000000 12 H 4.876256 0.000000 13 C 2.209686 3.488276 0.000000 14 H 2.524151 4.060542 1.124169 0.000000 15 H 2.553462 4.273740 1.125708 1.802172 0.000000 16 C 3.507046 2.225487 1.508600 2.168642 2.154321 17 H 4.255716 2.489568 2.172605 2.297030 2.814411 18 H 4.115193 2.662065 2.155235 2.960701 2.248775 19 C 4.332064 3.026957 3.258677 2.907165 4.329948 20 C 2.919227 4.566686 3.005626 2.397280 3.962754 21 O 3.158128 5.754908 3.698954 2.940443 4.450511 22 O 5.416156 3.162029 4.001840 3.643658 4.968206 23 O 3.969567 4.243125 3.227323 2.461414 4.203267 16 17 18 19 20 16 C 0.000000 17 H 1.123156 0.000000 18 H 1.127064 1.804377 0.000000 19 C 2.924728 2.514188 4.005503 0.000000 20 C 3.708846 3.740380 4.784140 2.280453 0.000000 21 O 4.676378 4.705309 5.683439 3.404759 1.219933 22 O 3.319921 2.562613 4.240484 1.220402 3.406946 23 O 3.485188 3.097454 4.569898 1.409534 1.410627 21 22 23 21 O 0.000000 22 O 4.435885 0.000000 23 O 2.234671 2.232827 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 2.380446 0.230753 -0.789397 2 6 0 1.585301 1.187397 -0.133078 3 6 0 1.150568 -1.428564 0.408528 4 6 0 2.159221 -1.114797 -0.490695 5 1 0 3.058269 0.519816 -1.604824 6 1 0 2.657169 -1.903353 -1.074134 7 6 0 -0.218916 0.590961 -1.149202 8 1 0 0.142688 1.134292 -2.025989 9 6 0 -0.387852 -0.808373 -1.017488 10 1 0 -0.071470 -1.567484 -1.735835 11 1 0 0.830538 -2.475571 0.539253 12 1 0 1.595583 2.228716 -0.491407 13 6 0 0.818660 -0.502690 1.534397 14 1 0 -0.277520 -0.572947 1.773581 15 1 0 1.368109 -0.866010 2.447262 16 6 0 1.200597 0.933469 1.274694 17 1 0 0.371852 1.622741 1.590233 18 1 0 2.094973 1.192993 1.909526 19 6 0 -1.254759 1.230730 -0.286361 20 6 0 -1.597175 -1.021212 -0.176937 21 8 0 -2.264416 -1.993308 0.136198 22 8 0 -1.518870 2.378285 0.034177 23 8 0 -2.065057 0.227618 0.282821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310683 0.8737924 0.6720344 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 470.4980297515 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) = -0.481755683096E-01 A.U. after 15 cycles Convg = 0.3220D-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 0.006998394 -0.002020382 0.002640202 2 6 -0.014547255 -0.000269301 -0.009666474 3 6 0.007719826 0.006475219 0.001248234 4 6 -0.004692124 -0.006507251 -0.001535770 5 1 0.000956395 0.000308565 -0.000850814 6 1 -0.000128298 -0.000198164 0.000260495 7 6 0.001753027 0.001885626 0.001330438 8 1 -0.002368297 0.001410490 -0.000757224 9 6 0.002928432 -0.005353987 0.001775431 10 1 0.000368533 -0.000165560 -0.000044044 11 1 0.000755188 0.000072432 -0.000160967 12 1 0.001833781 -0.000165275 0.002627881 13 6 -0.004823974 0.010296445 -0.000497430 14 1 0.000101821 0.000707096 0.000872825 15 1 -0.000254834 0.000976116 0.000088302 16 6 0.004192213 -0.006576157 0.003097951 17 1 0.000660471 0.000070151 -0.000463902 18 1 0.000965145 -0.000984730 0.000779150 19 6 -0.001949196 0.001776250 0.001283272 20 6 -0.000515515 -0.002066866 -0.002362584 21 8 -0.000451196 0.000781509 0.002487366 22 8 0.000731995 -0.000361235 -0.001438482 23 8 -0.000234535 -0.000090994 -0.000713856 ------------------------------------------------------------------- Cartesian Forces: Max 0.014547255 RMS 0.003487651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009544522 RMS 0.001522030 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 19 21 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 --- -0.09213 -0.01107 0.00271 0.00678 0.00840 Eigenvalues --- 0.00989 0.01225 0.01263 0.01778 0.01920 Eigenvalues --- 0.02217 0.02306 0.02737 0.02968 0.03060 Eigenvalues --- 0.03405 0.03470 0.03541 0.03721 0.03843 Eigenvalues --- 0.03859 0.04048 0.04285 0.04752 0.05411 Eigenvalues --- 0.06217 0.06352 0.06526 0.07020 0.08110 Eigenvalues --- 0.09245 0.10455 0.10982 0.11067 0.11624 Eigenvalues --- 0.12855 0.13722 0.15374 0.16501 0.22122 Eigenvalues --- 0.24993 0.26679 0.29174 0.31420 0.33098 Eigenvalues --- 0.34114 0.35373 0.39059 0.39671 0.39721 Eigenvalues --- 0.39809 0.40386 0.40565 0.40824 0.40916 Eigenvalues --- 0.43981 0.44522 0.47029 0.49851 0.54419 Eigenvalues --- 0.82618 0.96591 0.97446 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 0.63587 0.56878 0.12669 -0.12661 0.11691 D6 D46 D58 D33 D3 1 -0.11302 -0.11293 -0.10986 0.10925 -0.10239 RFO step: Lambda0=1.438099771D-06 Lambda=-1.13179019D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09853065 RMS(Int)= 0.00348291 Iteration 2 RMS(Cart)= 0.00456006 RMS(Int)= 0.00102713 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00102712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65786 -0.00782 0.00000 -0.03190 -0.03210 2.62576 R2 2.63796 0.00002 0.00000 -0.00483 -0.00501 2.63294 R3 2.07691 -0.00046 0.00000 -0.00050 -0.00050 2.07641 R4 4.07210 0.00052 0.00000 -0.07116 -0.07126 4.00085 R5 2.08115 0.00014 0.00000 0.00154 0.00154 2.08268 R6 2.79928 0.00580 0.00000 0.04057 0.04080 2.84008 R7 2.62150 0.00768 0.00000 0.03291 0.03293 2.65443 R8 4.13366 -0.00138 0.00000 0.05079 0.05073 4.18439 R9 2.08362 -0.00008 0.00000 -0.00397 -0.00397 2.07965 R10 2.82512 -0.00322 0.00000 -0.02999 -0.02989 2.79522 R11 2.07885 -0.00002 0.00000 -0.00078 -0.00078 2.07807 R12 2.06553 0.00003 0.00000 0.00193 0.00193 2.06747 R13 2.67516 -0.00424 0.00000 -0.02263 -0.02332 2.65185 R14 2.81992 -0.00088 0.00000 0.00226 0.00184 2.82176 R15 2.06350 -0.00033 0.00000 -0.00190 -0.00190 2.06160 R16 2.81200 -0.00160 0.00000 -0.00445 -0.00427 2.80773 R17 2.12437 0.00026 0.00000 -0.00125 -0.00125 2.12312 R18 2.12728 0.00040 0.00000 0.00146 0.00146 2.12873 R19 2.85084 0.00954 0.00000 0.05839 0.05886 2.90971 R20 2.12246 0.00066 0.00000 -0.00146 -0.00146 2.12100 R21 2.12984 0.00078 0.00000 -0.00068 -0.00068 2.12916 R22 2.30623 0.00052 0.00000 0.00080 0.00080 2.30702 R23 2.66363 -0.00070 0.00000 -0.00565 -0.00548 2.65815 R24 2.30534 0.00064 0.00000 0.00178 0.00178 2.30712 R25 2.66570 -0.00095 0.00000 0.00006 0.00057 2.66627 A1 2.05575 0.00147 0.00000 0.00234 0.00159 2.05734 A2 2.11296 -0.00124 0.00000 -0.00518 -0.00488 2.10808 A3 2.10599 -0.00031 0.00000 0.00065 0.00084 2.10683 A4 1.63589 0.00052 0.00000 -0.00381 -0.00425 1.63164 A5 2.07833 0.00045 0.00000 0.02525 0.02475 2.10307 A6 2.06428 0.00087 0.00000 -0.00920 -0.00897 2.05531 A7 1.68716 0.00072 0.00000 0.00464 0.00692 1.69408 A8 1.75508 -0.00073 0.00000 0.03914 0.03737 1.79246 A9 2.06431 -0.00150 0.00000 -0.03176 -0.03205 2.03226 A10 1.59546 -0.00187 0.00000 0.00667 0.00543 1.60089 A11 2.09748 0.00100 0.00000 -0.00880 -0.00931 2.08817 A12 2.10541 0.00019 0.00000 0.00616 0.00629 2.11170 A13 1.71367 0.00059 0.00000 -0.03405 -0.03218 1.68149 A14 1.73069 0.00118 0.00000 -0.01729 -0.01803 1.71266 A15 2.02013 -0.00110 0.00000 0.01849 0.01791 2.03804 A16 2.06229 -0.00009 0.00000 0.00688 0.00647 2.06876 A17 2.10101 -0.00028 0.00000 -0.00393 -0.00392 2.09709 A18 2.10688 0.00026 0.00000 -0.00135 -0.00112 2.10576 A19 1.53447 -0.00008 0.00000 0.02773 0.02983 1.56430 A20 1.90672 -0.00017 0.00000 0.01839 0.01409 1.92081 A21 1.76183 0.00106 0.00000 -0.06927 -0.06749 1.69434 A22 2.22116 -0.00107 0.00000 -0.00594 -0.00591 2.21525 A23 2.07185 0.00105 0.00000 0.00967 0.00998 2.08184 A24 1.86205 -0.00028 0.00000 0.00417 0.00396 1.86602 A25 1.83070 0.00192 0.00000 0.00979 0.00551 1.83621 A26 1.59879 -0.00031 0.00000 -0.04220 -0.04075 1.55804 A27 1.73429 -0.00196 0.00000 0.01637 0.01887 1.75316 A28 2.20358 -0.00104 0.00000 0.03653 0.03740 2.24099 A29 1.86599 0.00112 0.00000 0.00224 0.00178 1.86777 A30 2.10323 0.00002 0.00000 -0.02943 -0.02976 2.07347 A31 1.91560 0.00025 0.00000 0.01164 0.01183 1.92743 A32 1.87807 0.00048 0.00000 -0.00535 -0.00529 1.87278 A33 1.98638 -0.00185 0.00000 -0.01613 -0.01644 1.96994 A34 1.85796 -0.00070 0.00000 -0.00397 -0.00403 1.85393 A35 1.92090 0.00070 0.00000 0.00758 0.00708 1.92797 A36 1.89999 0.00120 0.00000 0.00656 0.00721 1.90719 A37 1.97419 -0.00096 0.00000 0.00125 0.00046 1.97465 A38 1.93202 0.00057 0.00000 0.00189 0.00216 1.93418 A39 1.86475 -0.00013 0.00000 -0.00961 -0.00939 1.85536 A40 1.92735 -0.00007 0.00000 0.00282 0.00232 1.92967 A41 1.89985 0.00103 0.00000 0.00204 0.00301 1.90286 A42 1.86083 -0.00040 0.00000 0.00121 0.00108 1.86191 A43 2.35355 -0.00020 0.00000 -0.00535 -0.00472 2.34883 A44 1.90437 0.00029 0.00000 0.00079 -0.00055 1.90382 A45 2.02496 -0.00008 0.00000 0.00490 0.00551 2.03047 A46 2.35106 0.00021 0.00000 0.00189 0.00192 2.35298 A47 1.90396 -0.00019 0.00000 0.00242 0.00185 1.90581 A48 2.02681 0.00000 0.00000 -0.00579 -0.00562 2.02119 A49 1.88362 -0.00090 0.00000 -0.00598 -0.00640 1.87722 D1 -1.18903 0.00076 0.00000 0.00077 0.00332 -1.18572 D2 -2.93003 -0.00045 0.00000 -0.00648 -0.00631 -2.93634 D3 0.62781 0.00039 0.00000 0.04187 0.04207 0.66989 D4 1.81389 0.00010 0.00000 -0.01694 -0.01519 1.79870 D5 0.07290 -0.00110 0.00000 -0.02420 -0.02482 0.04808 D6 -2.65245 -0.00026 0.00000 0.02416 0.02357 -2.62888 D7 0.02615 -0.00005 0.00000 -0.05510 -0.05523 -0.02908 D8 2.99642 -0.00070 0.00000 -0.04475 -0.04574 2.95069 D9 -2.97735 0.00068 0.00000 -0.03697 -0.03626 -3.01361 D10 -0.00708 0.00003 0.00000 -0.02663 -0.02677 -0.03385 D11 -1.34744 0.00141 0.00000 0.12559 0.12524 -1.22221 D12 0.90369 0.00017 0.00000 0.13513 0.13573 1.03942 D13 2.86139 0.00029 0.00000 0.11466 0.11436 2.97574 D14 0.74463 0.00206 0.00000 0.15128 0.15067 0.89529 D15 2.99576 0.00082 0.00000 0.16081 0.16117 -3.12626 D16 -1.32973 0.00094 0.00000 0.14034 0.13979 -1.18994 D17 2.84707 0.00052 0.00000 0.12896 0.12863 2.97571 D18 -1.18498 -0.00072 0.00000 0.13850 0.13913 -1.04585 D19 0.77272 -0.00060 0.00000 0.11803 0.11776 0.89047 D20 -0.71806 -0.00059 0.00000 0.00058 0.00033 -0.71773 D21 -2.89164 -0.00023 0.00000 -0.00556 -0.00478 -2.89642 D22 1.37206 0.00002 0.00000 -0.00255 -0.00188 1.37018 D23 1.02904 -0.00016 0.00000 0.01618 0.01423 1.04327 D24 -1.14455 0.00021 0.00000 0.01004 0.00912 -1.13542 D25 3.11916 0.00046 0.00000 0.01306 0.01202 3.13118 D26 2.83640 -0.00022 0.00000 0.03486 0.03329 2.86969 D27 0.66282 0.00015 0.00000 0.02872 0.02817 0.69100 D28 -1.35666 0.00039 0.00000 0.03174 0.03107 -1.32559 D29 1.20778 -0.00093 0.00000 -0.00417 -0.00646 1.20132 D30 -1.76189 -0.00022 0.00000 -0.01429 -0.01572 -1.77761 D31 2.95865 -0.00122 0.00000 -0.04100 -0.04174 2.91691 D32 -0.01102 -0.00052 0.00000 -0.05112 -0.05100 -0.06202 D33 -0.56406 -0.00120 0.00000 0.01112 0.01046 -0.55361 D34 2.74945 -0.00049 0.00000 0.00100 0.00120 2.75065 D35 -1.16993 0.00151 0.00000 0.14095 0.14033 -1.02961 D36 1.06914 0.00076 0.00000 0.16698 0.16689 1.23602 D37 -3.09720 0.00046 0.00000 0.13021 0.13016 -2.96705 D38 3.00547 0.00077 0.00000 0.15258 0.15230 -3.12541 D39 -1.03864 0.00002 0.00000 0.17861 0.17886 -0.85978 D40 1.07820 -0.00028 0.00000 0.14183 0.14213 1.22034 D41 0.94798 0.00148 0.00000 0.14640 0.14554 1.09352 D42 -3.09613 0.00073 0.00000 0.17242 0.17210 -2.92403 D43 -0.97929 0.00042 0.00000 0.13565 0.13537 -0.84392 D44 2.58790 -0.00046 0.00000 0.03032 0.02961 2.61751 D45 -1.68033 -0.00090 0.00000 0.02878 0.02808 -1.65225 D46 0.42652 -0.00022 0.00000 0.02312 0.02328 0.44981 D47 0.89225 0.00099 0.00000 0.03162 0.03291 0.92516 D48 2.90721 0.00055 0.00000 0.03008 0.03138 2.93859 D49 -1.26912 0.00123 0.00000 0.02442 0.02659 -1.24254 D50 -0.91874 -0.00001 0.00000 0.07467 0.07477 -0.84397 D51 1.09622 -0.00045 0.00000 0.07312 0.07324 1.16946 D52 -3.08012 0.00023 0.00000 0.06746 0.06845 -3.01167 D53 0.14744 0.00155 0.00000 -0.14588 -0.14692 0.00052 D54 -1.65639 0.00086 0.00000 -0.11460 -0.11378 -1.77018 D55 1.97805 0.00053 0.00000 -0.12324 -0.12323 1.85482 D56 1.93727 0.00073 0.00000 -0.09546 -0.09706 1.84021 D57 0.13344 0.00004 0.00000 -0.06418 -0.06392 0.06952 D58 -2.51530 -0.00029 0.00000 -0.07282 -0.07337 -2.58867 D59 -1.74342 0.00054 0.00000 -0.07654 -0.07760 -1.82102 D60 2.73593 -0.00015 0.00000 -0.04526 -0.04446 2.69147 D61 0.08718 -0.00048 0.00000 -0.05390 -0.05391 0.03328 D62 1.06570 0.00087 0.00000 0.09956 0.10200 1.16771 D63 -2.04755 0.00035 0.00000 0.08318 0.08622 -1.96133 D64 -0.56887 0.00013 0.00000 0.10397 0.10362 -0.46525 D65 2.60106 -0.00039 0.00000 0.08759 0.08784 2.68890 D66 3.05730 0.00103 0.00000 0.09248 0.09155 -3.13433 D67 -0.05596 0.00050 0.00000 0.07610 0.07577 0.01981 D68 -1.39435 0.00236 0.00000 -0.00078 -0.00344 -1.39779 D69 1.80741 0.00195 0.00000 0.03232 0.02925 1.83666 D70 2.98978 0.00072 0.00000 -0.01817 -0.01718 2.97259 D71 -0.09164 0.00030 0.00000 0.01493 0.01550 -0.07614 D72 0.30694 0.00079 0.00000 -0.04791 -0.04724 0.25969 D73 -2.77448 0.00038 0.00000 -0.01481 -0.01456 -2.78904 D74 0.19388 -0.00075 0.00000 -0.03388 -0.03380 0.16008 D75 2.37000 -0.00077 0.00000 -0.02827 -0.02879 2.34122 D76 -1.87599 -0.00068 0.00000 -0.02399 -0.02436 -1.90035 D77 -1.96462 -0.00026 0.00000 -0.04324 -0.04270 -2.00732 D78 0.21150 -0.00027 0.00000 -0.03763 -0.03768 0.17381 D79 2.24868 -0.00019 0.00000 -0.03336 -0.03326 2.21543 D80 2.28841 -0.00050 0.00000 -0.04651 -0.04607 2.24234 D81 -1.81866 -0.00051 0.00000 -0.04090 -0.04105 -1.85971 D82 0.21853 -0.00043 0.00000 -0.03663 -0.03663 0.18191 D83 -0.00145 -0.00029 0.00000 -0.06681 -0.06571 -0.06717 D84 -3.12069 -0.00069 0.00000 -0.07956 -0.07809 3.08440 D85 0.05628 -0.00008 0.00000 0.03269 0.03186 0.08814 D86 -3.03769 -0.00042 0.00000 0.05865 0.05737 -2.98032 Item Value Threshold Converged? Maximum Force 0.009545 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.391007 0.001800 NO RMS Displacement 0.098758 0.001200 NO Predicted change in Energy=-5.451118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827427 -0.690192 -0.181033 2 6 0 0.519224 -0.922977 0.070023 3 6 0 -0.387155 1.625238 0.297365 4 6 0 -1.291477 0.619875 -0.082804 5 1 0 -1.468758 -1.483606 -0.589111 6 1 0 -2.297478 0.878114 -0.444112 7 6 0 1.154414 0.114204 -1.662934 8 1 0 0.746188 -0.688451 -2.284268 9 6 0 0.717779 1.446916 -1.613230 10 1 0 -0.128738 1.902332 -2.129159 11 1 0 -0.667083 2.682791 0.177661 12 1 0 0.974765 -1.895085 -0.179241 13 6 0 0.734797 1.332862 1.215885 14 1 0 1.607610 2.005055 0.995390 15 1 0 0.392117 1.593298 2.256892 16 6 0 1.169578 -0.143753 1.178436 17 1 0 2.287549 -0.224152 1.119926 18 1 0 0.859372 -0.642484 2.139947 19 6 0 2.613887 0.123141 -1.347432 20 6 0 1.908680 2.283769 -1.314898 21 8 0 2.137208 3.483027 -1.305609 22 8 0 3.477055 -0.735818 -1.260584 23 8 0 3.020619 1.444861 -1.090067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389492 0.000000 3 C 2.404979 2.714150 0.000000 4 C 1.393294 2.383777 1.404664 0.000000 5 H 1.098790 2.168142 3.408903 2.170809 0.000000 6 H 2.165605 3.382614 2.181127 1.099667 2.507094 7 C 2.602072 2.117156 2.915893 2.955486 3.253787 8 H 2.626760 2.376805 3.647253 3.272651 2.900314 9 C 3.001013 2.913616 2.214283 2.657689 3.797068 10 H 3.317309 3.638492 2.455927 2.680341 3.953730 11 H 3.395790 3.797430 1.100503 2.171021 4.311553 12 H 2.167872 1.102108 3.804557 3.386765 2.511596 13 C 2.912846 2.539347 1.479168 2.510125 4.005766 14 H 3.818080 3.257954 2.147228 3.389090 4.913801 15 H 3.555994 3.336194 2.109036 3.042403 4.585840 16 C 2.476849 1.502906 2.515757 2.868910 3.446773 17 H 3.407751 2.172009 3.354235 3.868897 4.314728 18 H 2.869584 2.116355 3.176712 3.340707 3.684485 19 C 3.723525 2.736997 3.737366 4.134960 4.452491 20 C 4.197187 3.759230 2.881651 3.811509 5.111455 21 O 5.241135 4.891126 3.520414 4.631282 6.179305 22 O 4.438026 3.248739 4.788936 5.095485 5.046894 23 O 4.493579 3.634480 3.683806 4.504371 5.383437 6 7 8 9 10 6 H 0.000000 7 C 3.739605 0.000000 8 H 3.886413 1.094057 0.000000 9 C 3.283618 1.403297 2.238502 0.000000 10 H 2.931184 2.249721 2.738925 1.090952 0.000000 11 H 2.510309 3.647366 4.407233 2.579248 2.494063 12 H 4.297483 2.504168 2.437078 3.645728 4.409112 13 C 3.486700 3.154172 4.041894 2.831464 3.501329 14 H 4.311830 3.293538 4.330495 2.812156 3.576068 15 H 3.878251 4.258386 5.094495 3.886557 4.427667 16 C 3.961988 2.853095 3.530761 3.244650 4.100277 17 H 4.968267 3.023704 3.765621 3.567462 4.573502 18 H 4.353766 3.888641 4.425901 4.297904 5.067318 19 C 5.050492 1.493212 2.241571 2.327715 3.361340 20 C 4.519502 2.323156 3.335439 1.485789 2.227012 21 O 5.214805 3.527398 4.504880 2.501032 2.882940 22 O 6.051168 2.505810 2.916814 3.535858 4.551483 23 O 5.387079 2.362529 3.339188 2.361521 3.347752 11 12 13 14 15 11 H 0.000000 12 H 4.876473 0.000000 13 C 2.205784 3.524713 0.000000 14 H 2.510425 4.122055 1.123505 0.000000 15 H 2.575287 4.294536 1.126478 1.799543 0.000000 16 C 3.516280 2.224500 1.539750 2.200627 2.187432 17 H 4.250650 2.490633 2.201031 2.333922 2.861551 18 H 4.151877 2.638362 2.184354 2.979821 2.287078 19 C 4.431983 2.850373 3.400734 3.169071 4.482050 20 C 3.003582 4.429981 2.947386 2.346435 3.941370 21 O 3.271775 5.616410 3.598319 2.785583 4.394068 22 O 5.561413 2.962205 4.234656 4.012061 5.226305 23 O 4.091302 4.021238 3.248837 2.580609 4.258309 16 17 18 19 20 16 C 0.000000 17 H 1.122385 0.000000 18 H 1.126704 1.804199 0.000000 19 C 2.921861 2.512959 3.978230 0.000000 20 C 3.557506 3.515903 4.647575 2.273035 0.000000 21 O 4.501147 4.432719 5.524904 3.393789 1.220874 22 O 3.409371 2.709899 4.292387 1.220825 3.403036 23 O 3.331089 2.864797 4.411461 1.406631 1.410930 21 22 23 21 O 0.000000 22 O 4.426722 0.000000 23 O 2.231814 2.234451 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 2.328126 0.535193 -0.706958 2 6 0 1.415525 1.273936 0.036081 3 6 0 1.303847 -1.431370 0.224389 4 6 0 2.261134 -0.854145 -0.626196 5 1 0 2.977817 1.023675 -1.446299 6 1 0 2.836850 -1.476584 -1.326474 7 6 0 -0.237701 0.642770 -1.126169 8 1 0 0.132404 1.240639 -1.964343 9 6 0 -0.356507 -0.754549 -1.074914 10 1 0 -0.052028 -1.488388 -1.822543 11 1 0 1.086657 -2.507556 0.148508 12 1 0 1.298229 2.355907 -0.137767 13 6 0 0.884297 -0.753227 1.470197 14 1 0 -0.179639 -1.014149 1.719642 15 1 0 1.514540 -1.168646 2.306363 16 6 0 1.063776 0.774817 1.409354 17 1 0 0.149516 1.295018 1.800847 18 1 0 1.917589 1.071432 2.082024 19 6 0 -1.305996 1.202213 -0.245573 20 6 0 -1.521395 -1.060225 -0.204760 21 8 0 -2.154496 -2.069320 0.062528 22 8 0 -1.656860 2.329341 0.065699 23 8 0 -2.025216 0.142000 0.335189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231604 0.8808366 0.6774509 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 470.7897259977 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) = -0.478106105621E-01 A.U. after 16 cycles Convg = 0.4255D-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 -0.008337105 0.000672278 -0.001995101 2 6 0.010311373 0.002798510 0.010849999 3 6 -0.010167675 -0.007801149 -0.013836080 4 6 0.004947644 0.010769405 0.005530742 5 1 -0.000534629 0.000120489 -0.001665697 6 1 0.000283596 0.000662889 0.000737277 7 6 0.005576635 -0.008090561 -0.001611909 8 1 -0.000998684 0.001474022 -0.001430660 9 6 -0.003092335 0.006536485 0.004321460 10 1 -0.001499816 -0.002577903 -0.000900784 11 1 -0.000320697 0.001024032 0.001290558 12 1 0.000924815 -0.000129984 0.001499984 13 6 0.003864743 -0.012671618 0.003707384 14 1 0.000525830 -0.001055890 0.001024344 15 1 0.001070269 -0.001402296 0.000287846 16 6 -0.004656020 0.005427830 -0.004715512 17 1 -0.000954392 0.001467276 -0.001501171 18 1 0.000728206 0.001235937 -0.000362415 19 6 0.000466287 -0.001184493 0.001486432 20 6 0.002441967 0.002609360 -0.004565106 21 8 -0.001326763 -0.000165173 0.003672930 22 8 -0.000165627 0.000251803 -0.000380110 23 8 0.000912379 0.000028752 -0.001444413 ------------------------------------------------------------------- Cartesian Forces: Max 0.013836080 RMS 0.004438477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011684160 RMS 0.001995426 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 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 --- -0.09215 -0.00029 0.00437 0.00736 0.00841 Eigenvalues --- 0.00988 0.01226 0.01288 0.01776 0.01925 Eigenvalues --- 0.02241 0.02366 0.02737 0.02970 0.03058 Eigenvalues --- 0.03403 0.03453 0.03576 0.03724 0.03828 Eigenvalues --- 0.03854 0.04040 0.04287 0.04758 0.05432 Eigenvalues --- 0.06228 0.06352 0.06538 0.07031 0.08117 Eigenvalues --- 0.09269 0.10451 0.10973 0.11061 0.11605 Eigenvalues --- 0.12853 0.13702 0.15374 0.16481 0.22075 Eigenvalues --- 0.24884 0.26698 0.29535 0.31695 0.32974 Eigenvalues --- 0.34061 0.35424 0.39096 0.39704 0.39721 Eigenvalues --- 0.39864 0.40388 0.40566 0.40826 0.40911 Eigenvalues --- 0.43983 0.44545 0.47409 0.50272 0.54485 Eigenvalues --- 0.82650 0.96580 0.97447 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 0.63361 0.57143 0.12741 -0.12678 0.11980 D46 D6 D33 D58 D3 1 -0.11312 -0.11283 0.10945 -0.10877 -0.10251 RFO step: Lambda0=3.349499158D-06 Lambda=-5.19306357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10379326 RMS(Int)= 0.00762812 Iteration 2 RMS(Cart)= 0.00831421 RMS(Int)= 0.00119858 Iteration 3 RMS(Cart)= 0.00009879 RMS(Int)= 0.00119363 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00119363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62576 0.00919 0.00000 -0.00280 -0.00200 2.62375 R2 2.63294 0.00144 0.00000 0.01147 0.01361 2.64656 R3 2.07641 0.00084 0.00000 0.00179 0.00179 2.07820 R4 4.00085 0.00198 0.00000 0.10798 0.10778 4.10862 R5 2.08268 0.00016 0.00000 0.00153 0.00153 2.08422 R6 2.84008 -0.00754 0.00000 -0.04219 -0.04306 2.79703 R7 2.65443 -0.01168 0.00000 -0.05007 -0.04885 2.60558 R8 4.18439 -0.00141 0.00000 -0.06776 -0.06801 4.11638 R9 2.07965 0.00093 0.00000 0.00372 0.00372 2.08337 R10 2.79522 0.00661 0.00000 0.04037 0.04007 2.83529 R11 2.07807 -0.00035 0.00000 0.00047 0.00047 2.07854 R12 2.06747 0.00010 0.00000 -0.00321 -0.00321 2.06425 R13 2.65185 0.00532 0.00000 0.01303 0.01163 2.66347 R14 2.82176 0.00035 0.00000 -0.01192 -0.01214 2.80962 R15 2.06160 0.00051 0.00000 0.00345 0.00345 2.06505 R16 2.80773 0.00198 0.00000 0.00085 0.00063 2.80837 R17 2.12312 -0.00042 0.00000 0.00124 0.00124 2.12435 R18 2.12873 -0.00038 0.00000 0.00065 0.00065 2.12939 R19 2.90971 -0.01118 0.00000 -0.06027 -0.06170 2.84800 R20 2.12100 -0.00098 0.00000 0.00494 0.00494 2.12594 R21 2.12916 -0.00106 0.00000 0.00078 0.00078 2.12994 R22 2.30702 -0.00032 0.00000 -0.00075 -0.00075 2.30627 R23 2.65815 0.00109 0.00000 0.00728 0.00788 2.66603 R24 2.30712 -0.00038 0.00000 0.00020 0.00020 2.30732 R25 2.66627 0.00138 0.00000 -0.00183 -0.00123 2.66504 A1 2.05734 -0.00207 0.00000 0.00139 -0.00058 2.05676 A2 2.10808 0.00164 0.00000 0.00590 0.00681 2.11489 A3 2.10683 0.00047 0.00000 -0.01059 -0.00978 2.09705 A4 1.63164 -0.00013 0.00000 -0.03571 -0.03655 1.59509 A5 2.10307 0.00120 0.00000 -0.00333 -0.00210 2.10098 A6 2.05531 -0.00070 0.00000 0.03818 0.03603 2.09134 A7 1.69408 -0.00056 0.00000 0.02166 0.02235 1.71643 A8 1.79246 0.00056 0.00000 -0.02545 -0.02436 1.76809 A9 2.03226 -0.00040 0.00000 -0.01691 -0.01686 2.01540 A10 1.60089 0.00312 0.00000 0.04426 0.04353 1.64442 A11 2.08817 -0.00099 0.00000 0.02862 0.02841 2.11658 A12 2.11170 -0.00057 0.00000 -0.02861 -0.02949 2.08222 A13 1.68149 -0.00022 0.00000 0.01113 0.01173 1.69322 A14 1.71266 -0.00186 0.00000 -0.00582 -0.00644 1.70623 A15 2.03804 0.00119 0.00000 -0.01572 -0.01592 2.02212 A16 2.06876 0.00050 0.00000 0.00005 -0.00145 2.06731 A17 2.09709 0.00078 0.00000 -0.00024 0.00056 2.09765 A18 2.10576 -0.00122 0.00000 -0.00047 0.00020 2.10596 A19 1.56430 0.00217 0.00000 0.04982 0.04970 1.61400 A20 1.92081 -0.00224 0.00000 -0.05215 -0.05582 1.86499 A21 1.69434 0.00012 0.00000 -0.00844 -0.00610 1.68823 A22 2.21525 -0.00085 0.00000 -0.03429 -0.03385 2.18140 A23 2.08184 0.00043 0.00000 0.03499 0.03509 2.11693 A24 1.86602 0.00036 0.00000 0.00548 0.00505 1.87107 A25 1.83621 -0.00011 0.00000 0.04169 0.03829 1.87450 A26 1.55804 -0.00099 0.00000 -0.04207 -0.04013 1.51791 A27 1.75316 0.00136 0.00000 0.02438 0.02501 1.77817 A28 2.24099 0.00031 0.00000 -0.05892 -0.05883 2.18215 A29 1.86777 -0.00113 0.00000 -0.00030 -0.00035 1.86741 A30 2.07347 0.00085 0.00000 0.05225 0.05228 2.12576 A31 1.92743 0.00033 0.00000 -0.00962 -0.00836 1.91907 A32 1.87278 0.00070 0.00000 0.00554 0.00670 1.87948 A33 1.96994 0.00157 0.00000 0.01652 0.01253 1.98247 A34 1.85393 0.00018 0.00000 -0.00687 -0.00748 1.84645 A35 1.92797 -0.00142 0.00000 -0.00422 -0.00368 1.92429 A36 1.90719 -0.00141 0.00000 -0.00242 -0.00068 1.90652 A37 1.97465 0.00157 0.00000 0.01693 0.01226 1.98691 A38 1.93418 -0.00073 0.00000 -0.01570 -0.01407 1.92012 A39 1.85536 0.00048 0.00000 0.01449 0.01557 1.87093 A40 1.92967 -0.00039 0.00000 -0.01150 -0.01058 1.91910 A41 1.90286 -0.00165 0.00000 0.00266 0.00417 1.90703 A42 1.86191 0.00069 0.00000 -0.00684 -0.00746 1.85445 A43 2.34883 0.00011 0.00000 0.00390 0.00428 2.35311 A44 1.90382 -0.00027 0.00000 -0.00519 -0.00622 1.89760 A45 2.03047 0.00016 0.00000 0.00154 0.00193 2.03241 A46 2.35298 -0.00021 0.00000 0.00323 0.00198 2.35496 A47 1.90581 -0.00015 0.00000 -0.00227 -0.00491 1.90090 A48 2.02119 0.00045 0.00000 0.00718 0.00590 2.02709 A49 1.87722 0.00124 0.00000 0.01000 0.00982 1.88704 D1 -1.18572 -0.00121 0.00000 -0.02421 -0.02335 -1.20906 D2 -2.93634 -0.00068 0.00000 -0.02728 -0.02706 -2.96340 D3 0.66989 -0.00079 0.00000 -0.06541 -0.06585 0.60404 D4 1.79870 -0.00087 0.00000 -0.04875 -0.04799 1.75072 D5 0.04808 -0.00034 0.00000 -0.05182 -0.05170 -0.00362 D6 -2.62888 -0.00045 0.00000 -0.08995 -0.09049 -2.71937 D7 -0.02908 0.00081 0.00000 0.01776 0.01818 -0.01089 D8 2.95069 0.00111 0.00000 0.01311 0.01348 2.96416 D9 -3.01361 0.00036 0.00000 0.04073 0.04101 -2.97261 D10 -0.03385 0.00066 0.00000 0.03608 0.03630 0.00245 D11 -1.22221 -0.00009 0.00000 0.14564 0.14519 -1.07702 D12 1.03942 -0.00067 0.00000 0.11581 0.11390 1.15333 D13 2.97574 -0.00083 0.00000 0.10391 0.10270 3.07844 D14 0.89529 0.00103 0.00000 0.13892 0.13927 1.03457 D15 -3.12626 0.00045 0.00000 0.10909 0.10799 -3.01827 D16 -1.18994 0.00029 0.00000 0.09720 0.09679 -1.09315 D17 2.97571 0.00057 0.00000 0.12128 0.12192 3.09762 D18 -1.04585 -0.00001 0.00000 0.09145 0.09063 -0.95521 D19 0.89047 -0.00017 0.00000 0.07955 0.07943 0.96990 D20 -0.71773 0.00133 0.00000 0.15221 0.15221 -0.56552 D21 -2.89642 0.00123 0.00000 0.16692 0.16801 -2.72841 D22 1.37018 0.00052 0.00000 0.17483 0.17537 1.54554 D23 1.04327 0.00127 0.00000 0.10805 0.10565 1.14892 D24 -1.13542 0.00117 0.00000 0.12276 0.12145 -1.01397 D25 3.13118 0.00046 0.00000 0.13067 0.12881 -3.02320 D26 2.86969 0.00079 0.00000 0.11277 0.11219 2.98188 D27 0.69100 0.00068 0.00000 0.12748 0.12799 0.81898 D28 -1.32559 -0.00003 0.00000 0.13539 0.13534 -1.19025 D29 1.20132 0.00018 0.00000 -0.01785 -0.01939 1.18194 D30 -1.77761 -0.00032 0.00000 -0.01319 -0.01469 -1.79230 D31 2.91691 0.00162 0.00000 0.02392 0.02500 2.94191 D32 -0.06202 0.00113 0.00000 0.02857 0.02970 -0.03232 D33 -0.55361 0.00052 0.00000 -0.03422 -0.03319 -0.58679 D34 2.75065 0.00003 0.00000 -0.02957 -0.02849 2.72216 D35 -1.02961 -0.00182 0.00000 0.11155 0.11379 -0.91582 D36 1.23602 -0.00186 0.00000 0.04356 0.04477 1.28079 D37 -2.96705 -0.00107 0.00000 0.09046 0.09177 -2.87528 D38 -3.12541 -0.00126 0.00000 0.07505 0.07606 -3.04935 D39 -0.85978 -0.00129 0.00000 0.00706 0.00705 -0.85273 D40 1.22034 -0.00050 0.00000 0.05396 0.05404 1.27438 D41 1.09352 -0.00205 0.00000 0.08996 0.09122 1.18474 D42 -2.92403 -0.00209 0.00000 0.02197 0.02220 -2.90183 D43 -0.84392 -0.00130 0.00000 0.06887 0.06920 -0.77471 D44 2.61751 0.00109 0.00000 0.12503 0.12385 2.74136 D45 -1.65225 0.00187 0.00000 0.11495 0.11434 -1.53792 D46 0.44981 0.00154 0.00000 0.12573 0.12589 0.57570 D47 0.92516 -0.00134 0.00000 0.08235 0.08308 1.00824 D48 2.93859 -0.00055 0.00000 0.07228 0.07356 3.01215 D49 -1.24254 -0.00088 0.00000 0.08306 0.08512 -1.15742 D50 -0.84397 -0.00037 0.00000 0.07663 0.07699 -0.76698 D51 1.16946 0.00042 0.00000 0.06655 0.06747 1.23693 D52 -3.01167 0.00009 0.00000 0.07733 0.07903 -2.93264 D53 0.00052 -0.00157 0.00000 -0.13653 -0.13535 -0.13483 D54 -1.77018 -0.00029 0.00000 -0.08998 -0.08807 -1.85824 D55 1.85482 -0.00052 0.00000 -0.09299 -0.09164 1.76318 D56 1.84021 -0.00105 0.00000 -0.13369 -0.13385 1.70637 D57 0.06952 0.00024 0.00000 -0.08714 -0.08657 -0.01705 D58 -2.58867 0.00000 0.00000 -0.09015 -0.09014 -2.67881 D59 -1.82102 -0.00097 0.00000 -0.10816 -0.10845 -1.92947 D60 2.69147 0.00032 0.00000 -0.06161 -0.06117 2.63030 D61 0.03328 0.00009 0.00000 -0.06462 -0.06474 -0.03146 D62 1.16771 0.00197 0.00000 0.10293 0.10507 1.27277 D63 -1.96133 0.00179 0.00000 0.07652 0.07916 -1.88218 D64 -0.46525 -0.00068 0.00000 0.04449 0.04431 -0.42094 D65 2.68890 -0.00086 0.00000 0.01808 0.01840 2.70730 D66 -3.13433 -0.00031 0.00000 0.04488 0.04396 -3.09038 D67 0.01981 -0.00048 0.00000 0.01846 0.01805 0.03786 D68 -1.39779 0.00178 0.00000 0.26395 0.26156 -1.13623 D69 1.83666 0.00043 0.00000 0.14603 0.14322 1.97988 D70 2.97259 0.00171 0.00000 0.20911 0.20959 -3.10100 D71 -0.07614 0.00036 0.00000 0.09119 0.09124 0.01510 D72 0.25969 0.00161 0.00000 0.24096 0.24181 0.50150 D73 -2.78904 0.00026 0.00000 0.12304 0.12346 -2.66558 D74 0.16008 -0.00010 0.00000 -0.17121 -0.17145 -0.01137 D75 2.34122 -0.00019 0.00000 -0.18821 -0.18914 2.15208 D76 -1.90035 -0.00057 0.00000 -0.20159 -0.20178 -2.10214 D77 -2.00732 -0.00061 0.00000 -0.16755 -0.16687 -2.17419 D78 0.17381 -0.00070 0.00000 -0.18455 -0.18456 -0.01074 D79 2.21543 -0.00108 0.00000 -0.19792 -0.19720 2.01823 D80 2.24234 0.00082 0.00000 -0.15535 -0.15531 2.08703 D81 -1.85971 0.00073 0.00000 -0.17235 -0.17300 -2.03271 D82 0.18191 0.00036 0.00000 -0.18572 -0.18565 -0.00374 D83 -0.06717 0.00063 0.00000 0.03804 0.03888 -0.02828 D84 3.08440 0.00049 0.00000 0.01702 0.01833 3.10273 D85 0.08814 -0.00054 0.00000 -0.07858 -0.07943 0.00872 D86 -2.98032 -0.00157 0.00000 -0.17133 -0.17265 3.13021 Item Value Threshold Converged? Maximum Force 0.011684 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.643181 0.001800 NO RMS Displacement 0.106313 0.001200 NO Predicted change in Energy=-4.986275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807589 -0.696767 -0.155865 2 6 0 0.534741 -0.894052 0.139043 3 6 0 -0.436622 1.629654 0.234534 4 6 0 -1.301538 0.612962 -0.110987 5 1 0 -1.422324 -1.504809 -0.578468 6 1 0 -2.306917 0.838366 -0.495984 7 6 0 1.138945 0.097713 -1.699010 8 1 0 0.632998 -0.643920 -2.321297 9 6 0 0.755967 1.448841 -1.579302 10 1 0 -0.081314 1.912542 -2.106662 11 1 0 -0.717207 2.688071 0.106220 12 1 0 1.008020 -1.873230 -0.044388 13 6 0 0.657709 1.358132 1.224401 14 1 0 1.490285 2.101304 1.089321 15 1 0 0.242098 1.547072 2.254595 16 6 0 1.197004 -0.047543 1.156685 17 1 0 2.307039 -0.024599 0.975241 18 1 0 1.050849 -0.550403 2.154763 19 6 0 2.604668 0.033080 -1.458135 20 6 0 1.976973 2.216265 -1.220463 21 8 0 2.216264 3.386050 -0.965252 22 8 0 3.442174 -0.854298 -1.482280 23 8 0 3.070503 1.328535 -1.149664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388431 0.000000 3 C 2.387941 2.705874 0.000000 4 C 1.400497 2.388625 1.378813 0.000000 5 H 1.099738 2.172084 3.384883 2.172115 0.000000 6 H 2.172625 3.388149 2.158192 1.099916 2.505948 7 C 2.607967 2.174190 2.927089 2.956900 3.222389 8 H 2.601380 2.474974 3.584062 3.194942 2.828945 9 C 3.012393 2.913897 2.178294 2.662324 3.804033 10 H 3.337900 3.646873 2.384841 2.675925 3.976427 11 H 3.396172 3.794740 1.102469 2.166725 4.306533 12 H 2.166317 1.102919 3.799340 3.394061 2.515462 13 C 2.876602 2.503088 1.500373 2.485395 3.971561 14 H 3.828826 3.284547 2.160112 3.383811 4.926343 15 H 3.456439 3.243499 2.132633 2.975122 4.484476 16 C 2.482472 1.480122 2.516363 2.878537 3.463417 17 H 3.381141 2.143878 3.288294 3.822069 4.302694 18 H 2.968874 2.108930 3.263816 3.467098 3.807627 19 C 3.724524 2.774013 3.829311 4.172471 4.399498 20 C 4.168082 3.688138 2.878641 3.814467 5.080725 21 O 5.144724 4.729297 3.400326 4.560122 6.108143 22 O 4.454737 3.329179 4.915539 5.151321 4.990329 23 O 4.486544 3.609812 3.782407 4.550345 5.342246 6 7 8 9 10 6 H 0.000000 7 C 3.724218 0.000000 8 H 3.764577 1.092356 0.000000 9 C 3.305679 1.409449 2.223808 0.000000 10 H 2.949821 2.224593 2.663045 1.092779 0.000000 11 H 2.512217 3.662527 4.337978 2.558694 2.429537 12 H 4.306449 2.576729 2.614605 3.668194 4.446537 13 C 3.466826 3.219716 4.071952 2.806890 3.456805 14 H 4.304293 3.451464 4.461335 2.843674 3.566491 15 H 3.816468 4.305342 5.088422 3.869429 4.388476 16 C 3.974117 2.859976 3.573531 3.149492 4.015652 17 H 4.919126 2.920792 3.748751 3.332048 4.353719 18 H 4.497747 3.908885 4.496494 4.245842 5.050508 19 C 5.069308 1.486789 2.256293 2.331685 3.341775 20 C 4.557981 2.327995 3.346455 1.486123 2.261447 21 O 5.212491 3.537255 4.537206 2.502460 2.958531 22 O 6.073709 2.501632 2.939333 3.539713 4.523298 23 O 5.439136 2.355339 3.347347 2.357147 3.345274 11 12 13 14 15 11 H 0.000000 12 H 4.878991 0.000000 13 C 2.215730 3.489161 0.000000 14 H 2.486725 4.161105 1.124159 0.000000 15 H 2.614892 4.191710 1.126823 1.795273 0.000000 16 C 3.500180 2.193496 1.507099 2.169815 2.158715 17 H 4.154497 2.478816 2.166637 2.280256 2.893248 18 H 4.220221 2.566704 2.159315 2.891336 2.250211 19 C 4.531118 2.860417 3.569651 3.465390 4.653845 20 C 3.039950 4.364171 2.907612 2.363299 3.941273 21 O 3.200074 5.474292 3.366916 2.529602 4.200783 22 O 5.689653 3.005139 4.469251 4.377052 5.474605 23 O 4.215724 3.965699 3.385060 2.847334 4.431321 16 17 18 19 20 16 C 0.000000 17 H 1.125001 0.000000 18 H 1.127116 1.801598 0.000000 19 C 2.970740 2.452188 3.975907 0.000000 20 C 3.374020 3.154605 4.461424 2.284028 0.000000 21 O 4.163060 3.925083 5.156389 3.411187 1.220979 22 O 3.557495 2.831314 4.363355 1.220426 3.412289 23 O 3.274574 2.632312 4.304491 1.410801 1.410278 21 22 23 21 O 0.000000 22 O 4.444178 0.000000 23 O 2.235419 2.239092 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 2.226455 0.918622 -0.560728 2 6 0 1.234274 1.380651 0.293584 3 6 0 1.502279 -1.292969 -0.025289 4 6 0 2.354700 -0.466171 -0.725938 5 1 0 2.777226 1.606756 -1.218411 6 1 0 3.008379 -0.871129 -1.512403 7 6 0 -0.322670 0.737531 -1.080979 8 1 0 0.031557 1.405523 -1.869365 9 6 0 -0.268913 -0.670048 -1.129741 10 1 0 0.119205 -1.254260 -1.967730 11 1 0 1.432171 -2.369112 -0.254291 12 1 0 0.983648 2.454153 0.328374 13 6 0 1.042184 -0.883741 1.342908 14 1 0 0.078509 -1.404639 1.595357 15 1 0 1.799497 -1.262629 2.086313 16 6 0 0.888188 0.606495 1.506707 17 1 0 -0.160390 0.850570 1.833110 18 1 0 1.566717 0.961807 2.333593 19 6 0 -1.477780 1.103929 -0.219576 20 6 0 -1.364217 -1.176869 -0.262558 21 8 0 -1.748934 -2.282993 0.082799 22 8 0 -1.999160 2.153983 0.119524 23 8 0 -2.067346 -0.078693 0.274566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214908 0.8862360 0.6784065 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 471.1207482012 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) = -0.491720434831E-01 A.U. after 16 cycles Convg = 0.5921D-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 -0.003838226 0.000208719 -0.002109173 2 6 -0.002671426 -0.010049666 -0.001334764 3 6 0.012519432 0.008482351 0.012321321 4 6 -0.009890192 -0.006990822 -0.003881349 5 1 0.000176564 -0.000065115 0.000211078 6 1 -0.000421763 -0.000600398 -0.000386348 7 6 0.000832411 0.004496914 -0.002617681 8 1 0.000623497 -0.001626371 0.001481781 9 6 -0.000750492 -0.004717251 -0.004776121 10 1 0.001124245 0.001664400 -0.000053484 11 1 -0.000051412 -0.000472975 0.000774065 12 1 0.000368162 -0.000068639 -0.001407549 13 6 -0.007172966 0.011930270 -0.001845319 14 1 -0.000086783 0.000408637 0.000587106 15 1 -0.001104661 0.000314478 -0.000831445 16 6 0.007899558 -0.003870551 0.003562106 17 1 0.000621639 -0.000147734 0.000175269 18 1 0.000341603 -0.000340320 0.000252099 19 6 -0.000009050 0.001101539 -0.000251047 20 6 -0.000372510 0.000380582 0.001464449 21 8 0.000569411 -0.000642331 -0.001682831 22 8 -0.000143605 0.001008162 0.000782653 23 8 0.001436563 -0.000403879 -0.000434817 ------------------------------------------------------------------- Cartesian Forces: Max 0.012519432 RMS 0.003918799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013712106 RMS 0.001843873 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 17 23 28 29 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 --- -0.09261 -0.00030 0.00370 0.00780 0.00937 Eigenvalues --- 0.01051 0.01192 0.01283 0.01779 0.01929 Eigenvalues --- 0.02246 0.02460 0.02777 0.02970 0.03032 Eigenvalues --- 0.03405 0.03443 0.03601 0.03734 0.03812 Eigenvalues --- 0.03854 0.04077 0.04271 0.04724 0.05417 Eigenvalues --- 0.06226 0.06339 0.06563 0.07041 0.08106 Eigenvalues --- 0.09248 0.10405 0.10900 0.11041 0.11646 Eigenvalues --- 0.12886 0.13676 0.15289 0.16516 0.22250 Eigenvalues --- 0.24995 0.26657 0.29781 0.31902 0.33149 Eigenvalues --- 0.34140 0.35545 0.39163 0.39705 0.39721 Eigenvalues --- 0.39870 0.40388 0.40573 0.40825 0.40917 Eigenvalues --- 0.43966 0.44562 0.47750 0.50246 0.54517 Eigenvalues --- 0.82675 0.96595 0.97456 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 -0.63384 -0.57004 -0.12612 0.12556 0.11695 D60 D58 D46 D33 D65 1 -0.11526 0.11006 0.10997 -0.10712 -0.10528 RFO step: Lambda0=1.307993389D-04 Lambda=-2.31748779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13334016 RMS(Int)= 0.00661369 Iteration 2 RMS(Cart)= 0.00891938 RMS(Int)= 0.00238253 Iteration 3 RMS(Cart)= 0.00003971 RMS(Int)= 0.00238241 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00238241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 0.00471 0.00000 0.00267 0.00336 2.62711 R2 2.64656 0.00139 0.00000 -0.00521 -0.00443 2.64213 R3 2.07820 -0.00013 0.00000 -0.00015 -0.00015 2.07806 R4 4.10862 0.00253 0.00000 0.00578 0.00549 4.11412 R5 2.08422 0.00045 0.00000 -0.00143 -0.00143 2.08279 R6 2.79703 0.00846 0.00000 0.00673 0.00669 2.80372 R7 2.60558 0.01371 0.00000 0.01667 0.01672 2.62230 R8 4.11638 0.00549 0.00000 -0.01054 -0.01091 4.10547 R9 2.08337 -0.00053 0.00000 0.00013 0.00013 2.08350 R10 2.83529 -0.00540 0.00000 -0.01035 -0.01000 2.82529 R11 2.07854 0.00040 0.00000 -0.00042 -0.00042 2.07812 R12 2.06425 -0.00003 0.00000 0.00083 0.00083 2.06508 R13 2.66347 -0.00021 0.00000 0.00206 0.00025 2.66373 R14 2.80962 0.00088 0.00000 0.00351 0.00345 2.81307 R15 2.06505 -0.00013 0.00000 -0.00055 -0.00055 2.06450 R16 2.80837 0.00078 0.00000 0.00220 0.00192 2.81028 R17 2.12435 0.00014 0.00000 0.00046 0.00046 2.12481 R18 2.12939 -0.00030 0.00000 -0.00110 -0.00110 2.12828 R19 2.84800 0.01071 0.00000 0.01506 0.01542 2.86343 R20 2.12594 0.00058 0.00000 -0.00184 -0.00184 2.12411 R21 2.12994 0.00033 0.00000 -0.00067 -0.00067 2.12927 R22 2.30627 -0.00085 0.00000 0.00049 0.00049 2.30676 R23 2.66603 -0.00100 0.00000 -0.00163 -0.00108 2.66495 R24 2.30732 -0.00086 0.00000 -0.00045 -0.00045 2.30687 R25 2.66504 -0.00031 0.00000 -0.00225 -0.00185 2.66319 A1 2.05676 0.00015 0.00000 0.00694 0.00613 2.06289 A2 2.11489 -0.00033 0.00000 -0.00508 -0.00468 2.11020 A3 2.09705 0.00017 0.00000 0.00071 0.00071 2.09776 A4 1.59509 0.00001 0.00000 0.04193 0.03948 1.63457 A5 2.10098 -0.00011 0.00000 -0.00669 -0.00673 2.09425 A6 2.09134 0.00007 0.00000 -0.00503 -0.00396 2.08738 A7 1.71643 0.00006 0.00000 -0.01799 -0.01383 1.70260 A8 1.76809 -0.00094 0.00000 -0.03460 -0.03718 1.73091 A9 2.01540 0.00038 0.00000 0.01516 0.01458 2.02998 A10 1.64442 -0.00230 0.00000 -0.04058 -0.04283 1.60160 A11 2.11658 -0.00038 0.00000 -0.00402 -0.00383 2.11275 A12 2.08222 0.00166 0.00000 0.00757 0.00862 2.09083 A13 1.69322 0.00090 0.00000 0.00921 0.01320 1.70642 A14 1.70623 0.00162 0.00000 0.04117 0.03810 1.74433 A15 2.02212 -0.00132 0.00000 -0.00642 -0.00722 2.01490 A16 2.06731 -0.00065 0.00000 -0.00475 -0.00631 2.06100 A17 2.09765 -0.00051 0.00000 0.00275 0.00319 2.10084 A18 2.10596 0.00112 0.00000 0.00125 0.00205 2.10801 A19 1.61400 -0.00231 0.00000 -0.06994 -0.06522 1.54878 A20 1.86499 0.00134 0.00000 0.01975 0.00840 1.87339 A21 1.68823 0.00104 0.00000 0.08470 0.08951 1.77775 A22 2.18140 0.00114 0.00000 0.01602 0.01665 2.19806 A23 2.11693 -0.00012 0.00000 -0.02205 -0.02161 2.09531 A24 1.87107 -0.00092 0.00000 -0.00583 -0.00634 1.86474 A25 1.87450 0.00057 0.00000 0.00724 -0.00405 1.87045 A26 1.51791 0.00035 0.00000 0.06423 0.06795 1.58586 A27 1.77817 -0.00026 0.00000 -0.08311 -0.07867 1.69950 A28 2.18215 0.00068 0.00000 0.01044 0.00996 2.19211 A29 1.86741 -0.00014 0.00000 0.00335 0.00404 1.87145 A30 2.12576 -0.00091 0.00000 -0.01338 -0.01291 2.11285 A31 1.91907 0.00009 0.00000 -0.00108 -0.00068 1.91839 A32 1.87948 -0.00079 0.00000 -0.00447 -0.00418 1.87531 A33 1.98247 -0.00020 0.00000 0.00570 0.00464 1.98711 A34 1.84645 -0.00006 0.00000 0.00699 0.00682 1.85327 A35 1.92429 0.00000 0.00000 -0.00383 -0.00503 1.91926 A36 1.90652 0.00097 0.00000 -0.00322 -0.00135 1.90517 A37 1.98691 -0.00095 0.00000 -0.00720 -0.00919 1.97772 A38 1.92012 0.00073 0.00000 0.00629 0.00700 1.92711 A39 1.87093 -0.00018 0.00000 0.00135 0.00186 1.87279 A40 1.91910 -0.00007 0.00000 0.00278 0.00200 1.92109 A41 1.90703 0.00084 0.00000 -0.00283 -0.00081 1.90622 A42 1.85445 -0.00034 0.00000 -0.00007 -0.00039 1.85406 A43 2.35311 0.00021 0.00000 -0.00019 0.00005 2.35315 A44 1.89760 0.00133 0.00000 0.00563 0.00511 1.90271 A45 2.03241 -0.00154 0.00000 -0.00534 -0.00509 2.02732 A46 2.35496 0.00019 0.00000 -0.00108 -0.00066 2.35430 A47 1.90090 0.00070 0.00000 0.00030 -0.00068 1.90022 A48 2.02709 -0.00088 0.00000 0.00117 0.00156 2.02865 A49 1.88704 -0.00097 0.00000 -0.00154 -0.00162 1.88542 D1 -1.20906 0.00034 0.00000 0.01006 0.01525 -1.19381 D2 -2.96340 0.00027 0.00000 0.00676 0.00874 -2.95466 D3 0.60404 -0.00074 0.00000 -0.00606 -0.00523 0.59880 D4 1.75072 0.00029 0.00000 0.02616 0.02934 1.78005 D5 -0.00362 0.00022 0.00000 0.02286 0.02282 0.01920 D6 -2.71937 -0.00079 0.00000 0.01004 0.00885 -2.71052 D7 -0.01089 -0.00028 0.00000 0.03082 0.03085 0.01996 D8 2.96416 -0.00049 0.00000 0.02587 0.02401 2.98817 D9 -2.97261 -0.00018 0.00000 0.01552 0.01746 -2.95514 D10 0.00245 -0.00039 0.00000 0.01058 0.01062 0.01307 D11 -1.07702 -0.00052 0.00000 -0.20387 -0.20456 -1.28158 D12 1.15333 0.00014 0.00000 -0.20994 -0.21039 0.94293 D13 3.07844 -0.00015 0.00000 -0.18043 -0.17958 2.89886 D14 1.03457 -0.00062 0.00000 -0.20499 -0.20581 0.82875 D15 -3.01827 0.00004 0.00000 -0.21106 -0.21165 3.05326 D16 -1.09315 -0.00025 0.00000 -0.18155 -0.18084 -1.27400 D17 3.09762 -0.00046 0.00000 -0.20394 -0.20391 2.89371 D18 -0.95521 0.00020 0.00000 -0.21001 -0.20975 -1.16496 D19 0.96990 -0.00008 0.00000 -0.18051 -0.17894 0.79096 D20 -0.56552 -0.00002 0.00000 -0.04905 -0.04961 -0.61513 D21 -2.72841 0.00020 0.00000 -0.05230 -0.05087 -2.77928 D22 1.54554 0.00032 0.00000 -0.05618 -0.05506 1.49049 D23 1.14892 -0.00056 0.00000 -0.02174 -0.02651 1.12242 D24 -1.01397 -0.00034 0.00000 -0.02499 -0.02777 -1.04174 D25 -3.02320 -0.00022 0.00000 -0.02886 -0.03195 -3.05515 D26 2.98188 -0.00087 0.00000 -0.05640 -0.05827 2.92361 D27 0.81898 -0.00065 0.00000 -0.05966 -0.05953 0.75945 D28 -1.19025 -0.00053 0.00000 -0.06353 -0.06372 -1.25396 D29 1.18194 -0.00013 0.00000 0.02258 0.01719 1.19913 D30 -1.79230 0.00024 0.00000 0.02740 0.02395 -1.76835 D31 2.94191 -0.00059 0.00000 0.00707 0.00538 2.94730 D32 -0.03232 -0.00022 0.00000 0.01189 0.01215 -0.02017 D33 -0.58679 -0.00098 0.00000 -0.00285 -0.00331 -0.59011 D34 2.72216 -0.00061 0.00000 0.00197 0.00345 2.72561 D35 -0.91582 -0.00100 0.00000 -0.21339 -0.21250 -1.12832 D36 1.28079 -0.00006 0.00000 -0.17877 -0.17723 1.10356 D37 -2.87528 -0.00094 0.00000 -0.18436 -0.18411 -3.05939 D38 -3.04935 -0.00031 0.00000 -0.20301 -0.20254 3.03130 D39 -0.85273 0.00062 0.00000 -0.16839 -0.16727 -1.02000 D40 1.27438 -0.00026 0.00000 -0.17398 -0.17415 1.10023 D41 1.18474 0.00051 0.00000 -0.20700 -0.20693 0.97781 D42 -2.90183 0.00145 0.00000 -0.17238 -0.17166 -3.07349 D43 -0.77471 0.00057 0.00000 -0.17798 -0.17854 -0.95325 D44 2.74136 -0.00002 0.00000 -0.05489 -0.05618 2.68517 D45 -1.53792 -0.00048 0.00000 -0.04962 -0.05075 -1.58867 D46 0.57570 0.00006 0.00000 -0.05320 -0.05245 0.52325 D47 1.00824 0.00132 0.00000 -0.03350 -0.03069 0.97755 D48 3.01215 0.00087 0.00000 -0.02824 -0.02526 2.98689 D49 -1.15742 0.00141 0.00000 -0.03181 -0.02696 -1.18437 D50 -0.76698 -0.00023 0.00000 -0.06397 -0.06392 -0.83090 D51 1.23693 -0.00069 0.00000 -0.05871 -0.05849 1.17844 D52 -2.93264 -0.00015 0.00000 -0.06228 -0.06019 -2.99282 D53 -0.13483 0.00177 0.00000 0.23924 0.23968 0.10485 D54 -1.85824 0.00060 0.00000 0.14627 0.14934 -1.70890 D55 1.76318 0.00166 0.00000 0.14969 0.15116 1.91434 D56 1.70637 0.00038 0.00000 0.17091 0.16842 1.87478 D57 -0.01705 -0.00079 0.00000 0.07794 0.07808 0.06104 D58 -2.67881 0.00027 0.00000 0.08136 0.07990 -2.59891 D59 -1.92947 0.00044 0.00000 0.13947 0.13842 -1.79105 D60 2.63030 -0.00073 0.00000 0.04650 0.04809 2.67839 D61 -0.03146 0.00034 0.00000 0.04992 0.04990 0.01845 D62 1.27277 -0.00159 0.00000 -0.10704 -0.10085 1.17192 D63 -1.88218 -0.00186 0.00000 -0.09768 -0.09015 -1.97233 D64 -0.42094 0.00052 0.00000 -0.07290 -0.07358 -0.49452 D65 2.70730 0.00024 0.00000 -0.06355 -0.06287 2.64443 D66 -3.09038 0.00001 0.00000 -0.05567 -0.05846 3.13434 D67 0.03786 -0.00026 0.00000 -0.04632 -0.04776 -0.00990 D68 -1.13623 -0.00055 0.00000 -0.08393 -0.09035 -1.22658 D69 1.97988 0.00023 0.00000 -0.06318 -0.07088 1.90901 D70 -3.10100 -0.00102 0.00000 -0.05833 -0.05582 3.12636 D71 0.01510 -0.00024 0.00000 -0.03759 -0.03635 -0.02124 D72 0.50150 -0.00053 0.00000 -0.06282 -0.06147 0.44003 D73 -2.66558 0.00025 0.00000 -0.04208 -0.04199 -2.70757 D74 -0.01137 -0.00032 0.00000 0.07401 0.07393 0.06257 D75 2.15208 -0.00011 0.00000 0.07916 0.07792 2.23000 D76 -2.10214 -0.00007 0.00000 0.07902 0.07812 -2.02402 D77 -2.17419 -0.00029 0.00000 0.07419 0.07531 -2.09888 D78 -0.01074 -0.00008 0.00000 0.07934 0.07930 0.06855 D79 2.01823 -0.00004 0.00000 0.07920 0.07949 2.09772 D80 2.08703 -0.00078 0.00000 0.06979 0.07071 2.15773 D81 -2.03271 -0.00057 0.00000 0.07494 0.07470 -1.95802 D82 -0.00374 -0.00053 0.00000 0.07480 0.07489 0.07115 D83 -0.02828 0.00011 0.00000 0.02247 0.02485 -0.00343 D84 3.10273 -0.00010 0.00000 0.02990 0.03334 3.13607 D85 0.00872 0.00007 0.00000 0.00849 0.00622 0.01494 D86 3.13021 0.00070 0.00000 0.02482 0.02157 -3.13140 Item Value Threshold Converged? Maximum Force 0.013712 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.479388 0.001800 NO RMS Displacement 0.136023 0.001200 NO Predicted change in Energy=-1.661171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873661 -0.647910 -0.173441 2 6 0 0.452967 -0.944538 0.117680 3 6 0 -0.342562 1.640456 0.260883 4 6 0 -1.286797 0.685025 -0.087223 5 1 0 -1.538621 -1.405702 -0.612570 6 1 0 -2.282775 0.982706 -0.446021 7 6 0 1.214119 0.076234 -1.648225 8 1 0 0.836143 -0.748099 -2.257988 9 6 0 0.704551 1.390304 -1.626132 10 1 0 -0.170513 1.742407 -2.177326 11 1 0 -0.561865 2.716974 0.168108 12 1 0 0.856183 -1.945095 -0.108307 13 6 0 0.754508 1.288160 1.213559 14 1 0 1.648206 1.944881 1.028343 15 1 0 0.392999 1.535289 2.251178 16 6 0 1.164553 -0.169718 1.163889 17 1 0 2.276863 -0.253064 1.025107 18 1 0 0.933666 -0.653907 2.154767 19 6 0 2.667977 0.172240 -1.343179 20 6 0 1.844320 2.299785 -1.333987 21 8 0 1.974262 3.507855 -1.216119 22 8 0 3.578208 -0.633006 -1.228599 23 8 0 3.009995 1.527690 -1.157356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390209 0.000000 3 C 2.389000 2.708425 0.000000 4 C 1.398153 2.392538 1.387662 0.000000 5 H 1.099661 2.170797 3.387116 2.170379 0.000000 6 H 2.172282 3.393569 2.167204 1.099692 2.507189 7 C 2.656726 2.177097 2.918002 3.010304 3.293371 8 H 2.697925 2.414376 3.665958 3.357519 2.962996 9 C 2.958949 2.925007 2.172520 2.613642 3.725156 10 H 3.197435 3.588239 2.446397 2.594740 3.772370 11 H 3.396515 3.799881 1.102539 2.172449 4.308128 12 H 2.163166 1.102165 3.798614 3.392688 2.506055 13 C 2.884974 2.505358 1.495081 2.494541 3.981216 14 H 3.811386 3.256785 2.155186 3.383189 4.906615 15 H 3.499938 3.271843 2.124473 3.002130 4.536699 16 C 2.484237 1.483663 2.522606 2.881836 3.462746 17 H 3.393850 2.151315 3.321271 3.849280 4.309116 18 H 2.947375 2.113117 3.237230 3.427785 3.786232 19 C 3.818917 2.878815 3.713760 4.180981 4.551831 20 C 4.174110 3.816915 2.785817 3.737079 5.069060 21 O 5.144728 4.890518 3.322106 4.458394 6.070228 22 O 4.575228 3.417112 4.770704 5.167999 5.211382 23 O 4.558959 3.778362 3.641944 4.507514 5.439806 6 7 8 9 10 6 H 0.000000 7 C 3.807263 0.000000 8 H 4.000819 1.092796 0.000000 9 C 3.237733 1.409584 2.233680 0.000000 10 H 2.834822 2.230087 2.687468 1.092488 0.000000 11 H 2.519200 3.664244 4.455008 2.565766 2.569824 12 H 4.305708 2.566172 2.460555 3.667652 4.351163 13 C 3.474564 3.141626 4.025501 2.841966 3.544024 14 H 4.307219 3.293067 4.325687 2.871284 3.691212 15 H 3.839270 4.243633 5.073738 3.892508 4.469015 16 C 3.975419 2.823285 3.485918 3.229472 4.074597 17 H 4.947892 2.895612 3.619316 3.493120 4.497459 18 H 4.448380 3.882591 4.414838 4.304241 5.072333 19 C 5.096243 1.488615 2.244887 2.327828 3.349366 20 C 4.422227 2.332398 3.340629 1.487137 2.254206 21 O 5.009171 3.541265 4.527025 2.502858 2.939521 22 O 6.129770 2.503603 2.931180 3.536908 4.538236 23 O 5.368092 2.360688 3.334103 2.356628 3.346950 11 12 13 14 15 11 H 0.000000 12 H 4.880794 0.000000 13 C 2.206199 3.494511 0.000000 14 H 2.494101 4.129309 1.124403 0.000000 15 H 2.578241 4.230222 1.126239 1.799621 0.000000 16 C 3.507861 2.205797 1.515260 2.173436 2.164380 17 H 4.196897 2.483129 2.174500 2.286085 2.872350 18 H 4.188826 2.606660 2.165547 2.921147 2.257032 19 C 4.380814 3.048051 3.382831 3.131502 4.466859 20 C 2.867064 4.527441 2.949757 2.396877 3.942613 21 O 2.995582 5.675563 3.509727 2.754416 4.291102 22 O 5.505757 3.222741 4.198606 3.932455 5.191908 23 O 3.991169 4.218963 3.281132 2.608792 4.297305 16 17 18 19 20 16 C 0.000000 17 H 1.124029 0.000000 18 H 1.126760 1.800274 0.000000 19 C 2.943231 2.437752 3.990737 0.000000 20 C 3.577697 3.502779 4.661008 2.281434 0.000000 21 O 4.454729 4.388528 5.455821 3.409357 1.220742 22 O 3.429922 2.630028 4.294323 1.220685 3.408627 23 O 3.416874 2.910621 4.476680 1.410231 1.409300 21 22 23 21 O 0.000000 22 O 4.440668 0.000000 23 O 2.235453 2.235296 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 2.346328 0.521080 -0.719212 2 6 0 1.472493 1.312433 0.017573 3 6 0 1.271663 -1.378270 0.252841 4 6 0 2.250465 -0.867582 -0.587844 5 1 0 2.983559 0.959987 -1.500590 6 1 0 2.820138 -1.529866 -1.255807 7 6 0 -0.275544 0.682073 -1.116784 8 1 0 0.074246 1.295705 -1.950634 9 6 0 -0.311702 -0.726675 -1.084404 10 1 0 0.056212 -1.390500 -1.870219 11 1 0 1.030116 -2.454017 0.256853 12 1 0 1.398495 2.392257 -0.190444 13 6 0 0.889733 -0.629542 1.489288 14 1 0 -0.166922 -0.882177 1.779009 15 1 0 1.543012 -1.004622 2.326520 16 6 0 1.048327 0.872633 1.369577 17 1 0 0.093920 1.386239 1.667497 18 1 0 1.834331 1.221782 2.097506 19 6 0 -1.389547 1.162046 -0.253883 20 6 0 -1.460510 -1.118101 -0.224985 21 8 0 -1.950053 -2.179144 0.128212 22 8 0 -1.810349 2.259033 0.077201 23 8 0 -2.079267 0.048190 0.267999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212987 0.8824301 0.6759030 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 470.7529707177 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) = -0.499862544333E-01 A.U. after 16 cycles Convg = 0.6099D-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 -0.002928047 -0.000716156 -0.001220143 2 6 -0.000330401 -0.004863311 -0.001392029 3 6 0.004850311 0.002996686 0.005485254 4 6 -0.003968038 -0.002185688 -0.001438055 5 1 0.000030679 -0.000038905 0.000056503 6 1 -0.000172614 -0.000194334 -0.000168174 7 6 -0.000429802 0.001974652 -0.002327393 8 1 -0.000565334 -0.000289380 0.000796702 9 6 0.001253117 -0.001436197 -0.001876472 10 1 0.000261960 0.000777894 0.000309491 11 1 -0.000266876 -0.000230778 -0.000289352 12 1 0.000839051 -0.000038076 0.000113843 13 6 -0.002577100 0.005976783 -0.000898605 14 1 -0.000015545 0.000281249 0.000341522 15 1 -0.000408749 0.000230063 -0.000322526 16 6 0.003164944 -0.001564032 0.002345156 17 1 0.000311996 -0.000162863 -0.000081376 18 1 0.000146708 -0.000210486 0.000155308 19 6 -0.000020168 -0.000254006 0.000509301 20 6 -0.000059194 0.000031088 0.000349341 21 8 0.000120539 -0.000672217 -0.000322958 22 8 -0.000239372 0.000747990 -0.000241089 23 8 0.001001933 -0.000159976 0.000115752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976783 RMS 0.001726024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005695667 RMS 0.000852097 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 10 18 21 22 23 29 31 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 --- -0.09386 0.00183 0.00390 0.00566 0.00899 Eigenvalues --- 0.01061 0.01213 0.01274 0.01774 0.01952 Eigenvalues --- 0.02232 0.02468 0.02792 0.02982 0.03034 Eigenvalues --- 0.03372 0.03485 0.03662 0.03764 0.03816 Eigenvalues --- 0.03872 0.04106 0.04272 0.04797 0.05485 Eigenvalues --- 0.06212 0.06328 0.06559 0.07051 0.08104 Eigenvalues --- 0.09319 0.10470 0.10938 0.11044 0.11637 Eigenvalues --- 0.12934 0.13715 0.15383 0.16524 0.22245 Eigenvalues --- 0.25028 0.26880 0.30049 0.32199 0.33161 Eigenvalues --- 0.34175 0.35783 0.39238 0.39705 0.39721 Eigenvalues --- 0.39864 0.40389 0.40577 0.40827 0.40922 Eigenvalues --- 0.43981 0.44575 0.47888 0.50407 0.54612 Eigenvalues --- 0.82806 0.96597 0.97494 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.63106 -0.57002 0.12725 -0.12443 0.12006 D58 D60 D3 D46 D33 1 0.11529 -0.11317 0.11006 0.10941 -0.10517 RFO step: Lambda0=3.427957343D-05 Lambda=-8.75694640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05245151 RMS(Int)= 0.00095875 Iteration 2 RMS(Cart)= 0.00126166 RMS(Int)= 0.00030878 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00030878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62711 0.00316 0.00000 0.01046 0.01043 2.63754 R2 2.64213 0.00122 0.00000 -0.00227 -0.00222 2.63991 R3 2.07806 -0.00001 0.00000 -0.00057 -0.00057 2.07749 R4 4.11412 0.00139 0.00000 -0.00299 -0.00308 4.11104 R5 2.08279 0.00032 0.00000 -0.00039 -0.00039 2.08240 R6 2.80372 0.00432 0.00000 0.01565 0.01574 2.81946 R7 2.62230 0.00570 0.00000 0.01608 0.01617 2.63847 R8 4.10547 0.00234 0.00000 -0.01293 -0.01293 4.09254 R9 2.08350 -0.00015 0.00000 -0.00033 -0.00033 2.08316 R10 2.82529 -0.00215 0.00000 -0.01234 -0.01238 2.81292 R11 2.07812 0.00016 0.00000 -0.00035 -0.00035 2.07776 R12 2.06508 -0.00003 0.00000 -0.00080 -0.00080 2.06428 R13 2.66373 -0.00037 0.00000 0.00292 0.00280 2.66653 R14 2.81307 0.00044 0.00000 -0.00085 -0.00090 2.81218 R15 2.06450 -0.00012 0.00000 0.00003 0.00003 2.06454 R16 2.81028 0.00020 0.00000 0.00236 0.00240 2.81269 R17 2.12481 0.00010 0.00000 -0.00054 -0.00054 2.12427 R18 2.12828 -0.00012 0.00000 -0.00055 -0.00055 2.12773 R19 2.86343 0.00503 0.00000 0.01730 0.01737 2.88080 R20 2.12411 0.00033 0.00000 -0.00018 -0.00018 2.12393 R21 2.12927 0.00020 0.00000 -0.00127 -0.00127 2.12800 R22 2.30676 -0.00069 0.00000 -0.00069 -0.00069 2.30607 R23 2.66495 -0.00039 0.00000 -0.00102 -0.00105 2.66390 R24 2.30687 -0.00068 0.00000 -0.00094 -0.00094 2.30593 R25 2.66319 0.00007 0.00000 0.00040 0.00043 2.66362 A1 2.06289 -0.00032 0.00000 -0.00138 -0.00160 2.06130 A2 2.11020 0.00006 0.00000 -0.00203 -0.00193 2.10827 A3 2.09776 0.00024 0.00000 0.00372 0.00379 2.10155 A4 1.63457 -0.00006 0.00000 -0.01573 -0.01594 1.61862 A5 2.09425 0.00012 0.00000 0.01379 0.01380 2.10804 A6 2.08738 -0.00005 0.00000 -0.00218 -0.00212 2.08526 A7 1.70260 0.00024 0.00000 0.00279 0.00342 1.70602 A8 1.73091 -0.00045 0.00000 0.00682 0.00632 1.73723 A9 2.02998 0.00004 0.00000 -0.00881 -0.00883 2.02115 A10 1.60160 -0.00080 0.00000 0.01546 0.01523 1.61683 A11 2.11275 -0.00025 0.00000 -0.01406 -0.01414 2.09861 A12 2.09083 0.00089 0.00000 -0.00095 -0.00101 2.08983 A13 1.70642 0.00031 0.00000 -0.00017 0.00037 1.70679 A14 1.74433 0.00042 0.00000 0.00140 0.00102 1.74535 A15 2.01490 -0.00060 0.00000 0.00822 0.00824 2.02314 A16 2.06100 -0.00001 0.00000 0.00301 0.00292 2.06392 A17 2.10084 -0.00032 0.00000 -0.00127 -0.00128 2.09955 A18 2.10801 0.00032 0.00000 -0.00182 -0.00175 2.10626 A19 1.54878 -0.00079 0.00000 0.00869 0.00936 1.55814 A20 1.87339 0.00058 0.00000 0.00600 0.00461 1.87800 A21 1.77775 0.00013 0.00000 -0.03479 -0.03437 1.74338 A22 2.19806 0.00038 0.00000 0.00270 0.00267 2.20073 A23 2.09531 0.00010 0.00000 0.00429 0.00408 2.09939 A24 1.86474 -0.00039 0.00000 0.00194 0.00211 1.86685 A25 1.87045 0.00038 0.00000 0.00472 0.00332 1.87377 A26 1.58586 -0.00016 0.00000 -0.01882 -0.01830 1.56756 A27 1.69950 -0.00014 0.00000 0.03462 0.03536 1.73486 A28 2.19211 0.00010 0.00000 0.00599 0.00612 2.19823 A29 1.87145 -0.00003 0.00000 -0.00434 -0.00449 1.86696 A30 2.11285 -0.00011 0.00000 -0.00994 -0.00996 2.10289 A31 1.91839 -0.00001 0.00000 0.00586 0.00598 1.92438 A32 1.87531 -0.00032 0.00000 -0.00096 -0.00079 1.87451 A33 1.98711 -0.00002 0.00000 -0.00655 -0.00704 1.98008 A34 1.85327 -0.00007 0.00000 0.00146 0.00138 1.85465 A35 1.91926 -0.00001 0.00000 -0.00010 -0.00004 1.91922 A36 1.90517 0.00044 0.00000 0.00077 0.00100 1.90618 A37 1.97772 -0.00045 0.00000 0.00623 0.00586 1.98358 A38 1.92711 0.00021 0.00000 -0.00467 -0.00451 1.92260 A39 1.87279 -0.00006 0.00000 -0.00018 -0.00012 1.87267 A40 1.92109 0.00006 0.00000 -0.00031 -0.00038 1.92072 A41 1.90622 0.00039 0.00000 -0.00273 -0.00244 1.90378 A42 1.85406 -0.00013 0.00000 0.00138 0.00132 1.85538 A43 2.35315 0.00008 0.00000 0.00151 0.00155 2.35471 A44 1.90271 0.00066 0.00000 0.00115 0.00106 1.90377 A45 2.02732 -0.00074 0.00000 -0.00265 -0.00262 2.02470 A46 2.35430 -0.00005 0.00000 -0.00077 -0.00081 2.35349 A47 1.90022 0.00042 0.00000 0.00328 0.00332 1.90354 A48 2.02865 -0.00037 0.00000 -0.00246 -0.00250 2.02615 A49 1.88542 -0.00066 0.00000 -0.00180 -0.00182 1.88360 D1 -1.19381 0.00033 0.00000 -0.00074 -0.00004 -1.19384 D2 -2.95466 0.00007 0.00000 0.00301 0.00332 -2.95134 D3 0.59880 -0.00024 0.00000 -0.00259 -0.00253 0.59627 D4 1.78005 0.00019 0.00000 0.00169 0.00210 1.78215 D5 0.01920 -0.00007 0.00000 0.00544 0.00546 0.02466 D6 -2.71052 -0.00038 0.00000 -0.00016 -0.00040 -2.71092 D7 0.01996 -0.00028 0.00000 -0.01246 -0.01250 0.00746 D8 2.98817 -0.00038 0.00000 -0.01308 -0.01341 2.97476 D9 -2.95514 -0.00012 0.00000 -0.01430 -0.01406 -2.96920 D10 0.01307 -0.00022 0.00000 -0.01492 -0.01497 -0.00190 D11 -1.28158 0.00019 0.00000 0.06739 0.06730 -1.21428 D12 0.94293 0.00042 0.00000 0.07482 0.07477 1.01770 D13 2.89886 0.00025 0.00000 0.06440 0.06434 2.96320 D14 0.82875 0.00034 0.00000 0.07886 0.07882 0.90757 D15 3.05326 0.00057 0.00000 0.08629 0.08629 3.13956 D16 -1.27400 0.00040 0.00000 0.07587 0.07587 -1.19813 D17 2.89371 0.00033 0.00000 0.07203 0.07203 2.96574 D18 -1.16496 0.00056 0.00000 0.07945 0.07950 -1.08546 D19 0.79096 0.00040 0.00000 0.06904 0.06908 0.86004 D20 -0.61513 0.00001 0.00000 0.03192 0.03185 -0.58327 D21 -2.77928 0.00011 0.00000 0.03133 0.03151 -2.74777 D22 1.49049 0.00019 0.00000 0.03223 0.03235 1.52284 D23 1.12242 -0.00035 0.00000 0.01692 0.01632 1.13874 D24 -1.04174 -0.00025 0.00000 0.01633 0.01597 -1.02576 D25 -3.05515 -0.00017 0.00000 0.01723 0.01682 -3.03834 D26 2.92361 -0.00030 0.00000 0.02137 0.02115 2.94476 D27 0.75945 -0.00021 0.00000 0.02078 0.02080 0.78026 D28 -1.25396 -0.00013 0.00000 0.02168 0.02165 -1.23232 D29 1.19913 -0.00020 0.00000 -0.00105 -0.00175 1.19738 D30 -1.76835 -0.00004 0.00000 -0.00049 -0.00089 -1.76923 D31 2.94730 -0.00037 0.00000 0.00634 0.00588 2.95318 D32 -0.02017 -0.00021 0.00000 0.00690 0.00675 -0.01343 D33 -0.59011 -0.00036 0.00000 -0.01171 -0.01183 -0.60194 D34 2.72561 -0.00020 0.00000 -0.01114 -0.01097 2.71464 D35 -1.12832 -0.00002 0.00000 0.07592 0.07589 -1.05243 D36 1.10356 0.00011 0.00000 0.07602 0.07601 1.17958 D37 -3.05939 -0.00004 0.00000 0.06627 0.06608 -2.99331 D38 3.03130 0.00033 0.00000 0.08747 0.08743 3.11873 D39 -1.02000 0.00047 0.00000 0.08756 0.08756 -0.93244 D40 1.10023 0.00032 0.00000 0.07781 0.07762 1.17785 D41 0.97781 0.00077 0.00000 0.07858 0.07847 1.05628 D42 -3.07349 0.00091 0.00000 0.07867 0.07859 -2.99490 D43 -0.95325 0.00076 0.00000 0.06893 0.06866 -0.88460 D44 2.68517 0.00003 0.00000 0.03929 0.03909 2.72427 D45 -1.58867 -0.00024 0.00000 0.04352 0.04340 -1.54527 D46 0.52325 0.00007 0.00000 0.03968 0.03969 0.56294 D47 0.97755 0.00050 0.00000 0.02044 0.02075 0.99829 D48 2.98689 0.00023 0.00000 0.02466 0.02505 3.01194 D49 -1.18437 0.00054 0.00000 0.02082 0.02134 -1.16303 D50 -0.83090 0.00010 0.00000 0.01745 0.01731 -0.81359 D51 1.17844 -0.00017 0.00000 0.02168 0.02162 1.20006 D52 -2.99282 0.00014 0.00000 0.01784 0.01791 -2.97492 D53 0.10485 0.00035 0.00000 -0.08349 -0.08382 0.02103 D54 -1.70890 0.00020 0.00000 -0.06535 -0.06524 -1.77414 D55 1.91434 0.00033 0.00000 -0.04462 -0.04465 1.86969 D56 1.87478 -0.00005 0.00000 -0.06596 -0.06642 1.80836 D57 0.06104 -0.00019 0.00000 -0.04782 -0.04785 0.01319 D58 -2.59891 -0.00006 0.00000 -0.02708 -0.02726 -2.62616 D59 -1.79105 0.00012 0.00000 -0.04755 -0.04785 -1.83890 D60 2.67839 -0.00002 0.00000 -0.02941 -0.02928 2.64912 D61 0.01845 0.00011 0.00000 -0.00867 -0.00868 0.00976 D62 1.17192 -0.00038 0.00000 0.00332 0.00409 1.17601 D63 -1.97233 -0.00063 0.00000 0.01137 0.01232 -1.96001 D64 -0.49452 0.00045 0.00000 0.01280 0.01269 -0.48183 D65 2.64443 0.00019 0.00000 0.02085 0.02091 2.66534 D66 3.13434 0.00018 0.00000 -0.00380 -0.00413 3.13021 D67 -0.00990 -0.00008 0.00000 0.00426 0.00410 -0.00580 D68 -1.22658 0.00010 0.00000 0.01745 0.01671 -1.20987 D69 1.90901 0.00023 0.00000 0.02747 0.02655 1.93555 D70 3.12636 -0.00025 0.00000 0.00032 0.00070 3.12706 D71 -0.02124 -0.00012 0.00000 0.01033 0.01054 -0.01071 D72 0.44003 -0.00020 0.00000 0.01471 0.01469 0.45472 D73 -2.70757 -0.00007 0.00000 0.02472 0.02453 -2.68304 D74 0.06257 -0.00015 0.00000 -0.04734 -0.04739 0.01517 D75 2.23000 -0.00016 0.00000 -0.04914 -0.04931 2.18070 D76 -2.02402 -0.00006 0.00000 -0.04924 -0.04934 -2.07335 D77 -2.09888 -0.00011 0.00000 -0.05018 -0.05008 -2.14896 D78 0.06855 -0.00012 0.00000 -0.05198 -0.05199 0.01656 D79 2.09772 -0.00002 0.00000 -0.05207 -0.05202 2.04570 D80 2.15773 -0.00027 0.00000 -0.05232 -0.05229 2.10544 D81 -1.95802 -0.00028 0.00000 -0.05412 -0.05421 -2.01222 D82 0.07115 -0.00018 0.00000 -0.05421 -0.05424 0.01691 D83 -0.00343 0.00001 0.00000 0.00221 0.00250 -0.00093 D84 3.13607 -0.00019 0.00000 0.00858 0.00899 -3.13813 D85 0.01494 0.00006 0.00000 -0.00757 -0.00789 0.00704 D86 -3.13140 0.00017 0.00000 0.00034 -0.00013 -3.13153 Item Value Threshold Converged? Maximum Force 0.005696 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.196232 0.001800 NO RMS Displacement 0.052447 0.001200 NO Predicted change in Energy=-4.971543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856898 -0.670164 -0.169795 2 6 0 0.481833 -0.937242 0.120928 3 6 0 -0.368029 1.638332 0.253857 4 6 0 -1.294603 0.654457 -0.096684 5 1 0 -1.506388 -1.448143 -0.595824 6 1 0 -2.292619 0.930053 -0.466712 7 6 0 1.182509 0.085372 -1.666802 8 1 0 0.757060 -0.716003 -2.275131 9 6 0 0.720339 1.417186 -1.605368 10 1 0 -0.134257 1.825288 -2.150058 11 1 0 -0.625227 2.705273 0.150477 12 1 0 0.918899 -1.926028 -0.092594 13 6 0 0.713697 1.321085 1.225942 14 1 0 1.586026 2.014372 1.077510 15 1 0 0.313409 1.534122 2.256544 16 6 0 1.183178 -0.127758 1.159625 17 1 0 2.294365 -0.165579 0.995129 18 1 0 0.993716 -0.621937 2.153590 19 6 0 2.643465 0.119396 -1.385714 20 6 0 1.899521 2.272548 -1.300007 21 8 0 2.078104 3.470368 -1.150548 22 8 0 3.524656 -0.720693 -1.302484 23 8 0 3.039972 1.454661 -1.168838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.397421 2.715422 0.000000 4 C 1.396979 2.395116 1.396219 0.000000 5 H 1.099359 2.174345 3.397668 2.171387 0.000000 6 H 2.170288 3.395541 2.173689 1.099505 2.508117 7 C 2.640275 2.175469 2.916296 2.987509 3.275490 8 H 2.653188 2.421940 3.633800 3.291369 2.911924 9 C 2.984222 2.929217 2.165680 2.630185 3.766644 10 H 3.266639 3.628845 2.422480 2.633171 3.874757 11 H 3.398503 3.807147 1.102362 2.171405 4.310948 12 H 2.176375 1.101960 3.805374 3.399780 2.522624 13 C 2.894810 2.524849 1.488532 2.495396 3.989516 14 H 3.838018 3.293375 2.153635 3.395015 4.934783 15 H 3.480750 3.270606 2.118012 2.982817 4.510163 16 C 2.494689 1.491992 2.519074 2.886099 3.472576 17 H 3.397369 2.155219 3.300291 3.839948 4.315302 18 H 2.970726 2.119707 3.251484 3.453884 3.806890 19 C 3.788721 2.838856 3.750261 4.178069 4.505817 20 C 4.187456 3.785717 2.821083 3.777385 5.093097 21 O 5.169151 4.857135 3.363373 4.518311 6.111306 22 O 4.525877 3.366269 4.810426 5.154634 5.132247 23 O 4.549568 3.732127 3.697603 4.536340 5.424390 6 7 8 9 10 6 H 0.000000 7 C 3.772297 0.000000 8 H 3.909018 1.092371 0.000000 9 C 3.257569 1.411065 2.236163 0.000000 10 H 2.879865 2.234886 2.695969 1.092506 0.000000 11 H 2.512474 3.665282 4.415815 2.559825 2.511551 12 H 4.314048 2.567752 2.500764 3.674913 4.406207 13 C 3.472164 3.180368 4.050817 2.832948 3.517190 14 H 4.313265 3.378626 4.402537 2.881645 3.662284 15 H 3.817382 4.271634 5.078973 3.885052 4.438843 16 C 3.980591 2.834451 3.510720 3.200977 4.062514 17 H 4.937390 2.895699 3.655253 3.427139 4.444542 18 H 4.480475 3.889900 4.436037 4.285151 5.077659 19 C 5.085927 1.488139 2.246659 2.330434 3.348138 20 C 4.480035 2.330747 3.344775 1.488409 2.249197 21 O 5.101377 3.539322 4.531616 2.503186 2.932550 22 O 6.104439 2.503622 2.933539 3.539274 4.537406 23 O 5.404140 2.360738 3.338765 2.360648 3.343036 11 12 13 14 15 11 H 0.000000 12 H 4.887980 0.000000 13 C 2.205747 3.510610 0.000000 14 H 2.495270 4.164247 1.124116 0.000000 15 H 2.586146 4.225838 1.125947 1.800088 0.000000 16 C 3.509241 2.207186 1.524452 2.181227 2.172919 17 H 4.180819 2.484800 2.182190 2.293626 2.899024 18 H 4.207584 2.598382 2.171238 2.908420 2.263186 19 C 4.441958 2.971539 3.462486 3.282771 4.549358 20 C 2.943724 4.477444 2.948199 2.411953 3.963595 21 O 3.096132 5.619974 3.482632 2.706715 4.297845 22 O 5.574035 3.115547 4.296893 4.111355 5.297451 23 O 4.091248 4.133559 3.341313 2.733737 4.378779 16 17 18 19 20 16 C 0.000000 17 H 1.123934 0.000000 18 H 1.126089 1.800551 0.000000 19 C 2.944872 2.423116 3.974659 0.000000 20 C 3.510613 3.371648 4.596287 2.279663 0.000000 21 O 4.368558 4.227387 5.370306 3.406458 1.220247 22 O 3.449068 2.664731 4.284841 1.220318 3.405960 23 O 3.372458 2.804257 4.420176 1.409676 1.409529 21 22 23 21 O 0.000000 22 O 4.436282 0.000000 23 O 2.233518 2.232699 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 2.322733 0.645770 -0.679813 2 6 0 1.403912 1.343591 0.105594 3 6 0 1.336954 -1.370391 0.163372 4 6 0 2.290839 -0.750437 -0.646065 5 1 0 2.943434 1.170485 -1.420080 6 1 0 2.885583 -1.336282 -1.361590 7 6 0 -0.282311 0.695892 -1.106760 8 1 0 0.079345 1.326691 -1.921973 9 6 0 -0.300876 -0.714982 -1.092859 10 1 0 0.055219 -1.369006 -1.892245 11 1 0 1.161707 -2.455779 0.083229 12 1 0 1.266938 2.430026 -0.017742 13 6 0 0.941478 -0.740989 1.453015 14 1 0 -0.084200 -1.086722 1.756481 15 1 0 1.648504 -1.119607 2.243280 16 6 0 0.989997 0.782426 1.424613 17 1 0 -0.005435 1.205401 1.730283 18 1 0 1.734367 1.141312 2.189591 19 6 0 -1.406671 1.153389 -0.245907 20 6 0 -1.445225 -1.125919 -0.234396 21 8 0 -1.923316 -2.194956 0.108520 22 8 0 -1.840652 2.240546 0.098950 23 8 0 -2.084837 0.027332 0.263280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198008 0.8805872 0.6751214 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 470.4839484738 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) = -0.503653300712E-01 A.U. after 15 cycles Convg = 0.5967D-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 0.001558809 0.000378818 0.000620581 2 6 -0.000531610 0.002772609 0.000764179 3 6 -0.001874425 -0.001291237 -0.000801704 4 6 0.001138110 0.000112528 -0.000144572 5 1 0.000040849 -0.000004771 -0.000025422 6 1 -0.000069303 0.000058458 0.000185313 7 6 -0.000054762 0.000191623 0.000442367 8 1 -0.000263014 0.000039919 0.000006336 9 6 0.000274049 -0.000811582 0.000429017 10 1 0.000139339 0.000088634 -0.000246248 11 1 0.000263532 0.000068449 -0.000127112 12 1 -0.000278617 0.000102130 -0.000186447 13 6 0.001011797 -0.001881265 -0.000082001 14 1 -0.000018096 -0.000054343 0.000070677 15 1 0.000004023 -0.000206521 0.000052225 16 6 -0.000917392 0.000327253 -0.000703599 17 1 -0.000090962 0.000154774 -0.000040018 18 1 -0.000036372 -0.000017829 -0.000092688 19 6 -0.000441848 0.000397345 0.000227021 20 6 -0.000009887 -0.000583702 -0.000396717 21 8 0.000008394 0.000632227 0.000075963 22 8 0.000462933 -0.000557140 -0.000409029 23 8 -0.000315547 0.000083621 0.000381877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772609 RMS 0.000643796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001923821 RMS 0.000342976 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 10 18 22 23 28 29 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 --- -0.09407 0.00052 0.00410 0.00654 0.00871 Eigenvalues --- 0.01067 0.01200 0.01307 0.01774 0.01983 Eigenvalues --- 0.02327 0.02466 0.02813 0.02978 0.03042 Eigenvalues --- 0.03393 0.03488 0.03663 0.03808 0.03821 Eigenvalues --- 0.03865 0.04131 0.04280 0.04829 0.05543 Eigenvalues --- 0.06225 0.06349 0.06566 0.07051 0.08125 Eigenvalues --- 0.09391 0.10440 0.10903 0.11053 0.11615 Eigenvalues --- 0.12908 0.13708 0.15386 0.16526 0.22266 Eigenvalues --- 0.25039 0.26886 0.30091 0.32246 0.33171 Eigenvalues --- 0.34232 0.35825 0.39279 0.39710 0.39721 Eigenvalues --- 0.39869 0.40390 0.40583 0.40825 0.40927 Eigenvalues --- 0.43976 0.44619 0.48116 0.50387 0.54709 Eigenvalues --- 0.82929 0.96599 0.97526 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D6 1 0.63028 0.56716 0.12612 -0.12544 -0.11894 D60 D58 D46 D3 D33 1 0.11760 -0.11413 -0.11282 -0.11083 0.10722 RFO step: Lambda0=5.690569552D-07 Lambda=-2.67950742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04968245 RMS(Int)= 0.00103758 Iteration 2 RMS(Cart)= 0.00134504 RMS(Int)= 0.00023901 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00023900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63754 -0.00172 0.00000 -0.00907 -0.00898 2.62856 R2 2.63991 -0.00100 0.00000 0.00019 0.00032 2.64023 R3 2.07749 -0.00001 0.00000 0.00085 0.00085 2.07834 R4 4.11104 -0.00065 0.00000 -0.01068 -0.01065 4.10039 R5 2.08240 -0.00017 0.00000 0.00121 0.00121 2.08361 R6 2.81946 -0.00169 0.00000 -0.01262 -0.01266 2.80680 R7 2.63847 -0.00165 0.00000 -0.00827 -0.00823 2.63024 R8 4.09254 -0.00026 0.00000 0.01581 0.01571 4.10825 R9 2.08316 0.00002 0.00000 -0.00052 -0.00052 2.08264 R10 2.81292 0.00054 0.00000 0.00775 0.00777 2.82069 R11 2.07776 0.00002 0.00000 -0.00021 -0.00021 2.07756 R12 2.06428 0.00007 0.00000 0.00038 0.00038 2.06466 R13 2.66653 -0.00097 0.00000 -0.00826 -0.00846 2.65806 R14 2.81218 -0.00012 0.00000 -0.00012 -0.00013 2.81204 R15 2.06454 0.00005 0.00000 0.00083 0.00083 2.06537 R16 2.81269 -0.00012 0.00000 0.00172 0.00167 2.81436 R17 2.12427 -0.00006 0.00000 -0.00089 -0.00089 2.12338 R18 2.12773 0.00001 0.00000 0.00116 0.00116 2.12889 R19 2.88080 -0.00192 0.00000 -0.01027 -0.01028 2.87052 R20 2.12393 -0.00009 0.00000 0.00075 0.00075 2.12468 R21 2.12800 -0.00007 0.00000 0.00019 0.00019 2.12819 R22 2.30607 0.00069 0.00000 0.00123 0.00123 2.30730 R23 2.66390 0.00004 0.00000 -0.00004 0.00005 2.66395 R24 2.30593 0.00063 0.00000 0.00150 0.00150 2.30743 R25 2.66362 -0.00013 0.00000 0.00017 0.00024 2.66386 A1 2.06130 0.00031 0.00000 0.00490 0.00466 2.06596 A2 2.10827 -0.00017 0.00000 -0.00273 -0.00262 2.10565 A3 2.10155 -0.00014 0.00000 -0.00338 -0.00329 2.09827 A4 1.61862 -0.00001 0.00000 -0.00525 -0.00536 1.61326 A5 2.10804 -0.00028 0.00000 -0.01772 -0.01770 2.09034 A6 2.08526 0.00031 0.00000 0.01285 0.01267 2.09793 A7 1.70602 -0.00025 0.00000 -0.00476 -0.00457 1.70145 A8 1.73723 0.00035 0.00000 0.00662 0.00629 1.74352 A9 2.02115 -0.00007 0.00000 0.00606 0.00625 2.02740 A10 1.61683 0.00021 0.00000 0.00450 0.00441 1.62124 A11 2.09861 0.00010 0.00000 0.01228 0.01237 2.11098 A12 2.08983 -0.00017 0.00000 -0.00921 -0.00937 2.08045 A13 1.70679 -0.00012 0.00000 -0.00770 -0.00739 1.69940 A14 1.74535 -0.00016 0.00000 0.00094 0.00061 1.74596 A15 2.02314 0.00010 0.00000 -0.00207 -0.00194 2.02120 A16 2.06392 -0.00034 0.00000 -0.00839 -0.00869 2.05523 A17 2.09955 0.00027 0.00000 0.00380 0.00392 2.10347 A18 2.10626 0.00009 0.00000 0.00638 0.00650 2.11275 A19 1.55814 0.00023 0.00000 0.01250 0.01276 1.57090 A20 1.87800 -0.00010 0.00000 -0.00922 -0.01006 1.86794 A21 1.74338 -0.00013 0.00000 -0.01139 -0.01089 1.73248 A22 2.20073 -0.00022 0.00000 -0.00644 -0.00626 2.19447 A23 2.09939 0.00001 0.00000 0.00717 0.00717 2.10656 A24 1.86685 0.00019 0.00000 0.00269 0.00253 1.86938 A25 1.87377 -0.00026 0.00000 0.00784 0.00696 1.88072 A26 1.56756 0.00009 0.00000 -0.00761 -0.00719 1.56036 A27 1.73486 0.00016 0.00000 0.01142 0.01174 1.74661 A28 2.19823 0.00001 0.00000 0.00407 0.00416 2.20239 A29 1.86696 0.00011 0.00000 0.00025 0.00018 1.86713 A30 2.10289 -0.00013 0.00000 -0.00988 -0.00991 2.09298 A31 1.92438 0.00006 0.00000 -0.00119 -0.00084 1.92353 A32 1.87451 0.00005 0.00000 -0.00844 -0.00823 1.86629 A33 1.98008 0.00001 0.00000 0.00562 0.00469 1.98477 A34 1.85465 0.00003 0.00000 0.00378 0.00363 1.85828 A35 1.91922 -0.00002 0.00000 0.00231 0.00240 1.92162 A36 1.90618 -0.00013 0.00000 -0.00246 -0.00200 1.90418 A37 1.98358 -0.00012 0.00000 -0.00659 -0.00752 1.97607 A38 1.92260 0.00009 0.00000 0.00347 0.00369 1.92629 A39 1.87267 -0.00001 0.00000 0.00336 0.00370 1.87637 A40 1.92072 0.00001 0.00000 -0.00281 -0.00262 1.91809 A41 1.90378 0.00000 0.00000 0.00638 0.00676 1.91054 A42 1.85538 0.00003 0.00000 -0.00340 -0.00354 1.85184 A43 2.35471 -0.00012 0.00000 -0.00207 -0.00202 2.35268 A44 1.90377 -0.00016 0.00000 -0.00147 -0.00159 1.90218 A45 2.02470 0.00028 0.00000 0.00357 0.00362 2.02832 A46 2.35349 -0.00007 0.00000 -0.00009 -0.00002 2.35347 A47 1.90354 -0.00006 0.00000 -0.00078 -0.00095 1.90259 A48 2.02615 0.00013 0.00000 0.00090 0.00097 2.02712 A49 1.88360 -0.00009 0.00000 -0.00034 -0.00039 1.88321 D1 -1.19384 -0.00023 0.00000 -0.00276 -0.00241 -1.19625 D2 -2.95134 0.00012 0.00000 0.00892 0.00886 -2.94247 D3 0.59627 0.00023 0.00000 0.00408 0.00395 0.60023 D4 1.78215 -0.00023 0.00000 -0.01130 -0.01098 1.77117 D5 0.02466 0.00012 0.00000 0.00038 0.00029 0.02495 D6 -2.71092 0.00023 0.00000 -0.00446 -0.00462 -2.71554 D7 0.00746 0.00002 0.00000 -0.02450 -0.02446 -0.01700 D8 2.97476 0.00014 0.00000 -0.01243 -0.01243 2.96233 D9 -2.96920 0.00002 0.00000 -0.01605 -0.01599 -2.98519 D10 -0.00190 0.00014 0.00000 -0.00398 -0.00396 -0.00586 D11 -1.21428 0.00029 0.00000 0.05836 0.05827 -1.15601 D12 1.01770 0.00012 0.00000 0.05422 0.05417 1.07188 D13 2.96320 0.00025 0.00000 0.04962 0.04952 3.01272 D14 0.90757 -0.00003 0.00000 0.03865 0.03866 0.94624 D15 3.13956 -0.00020 0.00000 0.03451 0.03457 -3.10906 D16 -1.19813 -0.00007 0.00000 0.02991 0.02992 -1.16821 D17 2.96574 -0.00008 0.00000 0.04533 0.04551 3.01124 D18 -1.08546 -0.00025 0.00000 0.04119 0.04141 -1.04405 D19 0.86004 -0.00012 0.00000 0.03659 0.03676 0.89680 D20 -0.58327 -0.00004 0.00000 0.05384 0.05377 -0.52950 D21 -2.74777 -0.00004 0.00000 0.05972 0.05991 -2.68786 D22 1.52284 -0.00012 0.00000 0.06009 0.06013 1.58297 D23 1.13874 0.00024 0.00000 0.05491 0.05455 1.19329 D24 -1.02576 0.00024 0.00000 0.06079 0.06069 -0.96507 D25 -3.03834 0.00016 0.00000 0.06116 0.06091 -2.97742 D26 2.94476 0.00011 0.00000 0.05475 0.05454 2.99930 D27 0.78026 0.00012 0.00000 0.06063 0.06067 0.84093 D28 -1.23232 0.00004 0.00000 0.06100 0.06090 -1.17142 D29 1.19738 0.00009 0.00000 0.00210 0.00180 1.19918 D30 -1.76923 -0.00005 0.00000 -0.00974 -0.01002 -1.77925 D31 2.95318 0.00009 0.00000 -0.00226 -0.00221 2.95097 D32 -0.01343 -0.00004 0.00000 -0.01411 -0.01403 -0.02746 D33 -0.60194 0.00019 0.00000 -0.00002 0.00018 -0.60175 D34 2.71464 0.00005 0.00000 -0.01186 -0.01163 2.70301 D35 -1.05243 0.00008 0.00000 0.04913 0.04922 -1.00321 D36 1.17958 0.00007 0.00000 0.05238 0.05250 1.23208 D37 -2.99331 -0.00003 0.00000 0.04196 0.04210 -2.95121 D38 3.11873 -0.00004 0.00000 0.03683 0.03683 -3.12762 D39 -0.93244 -0.00006 0.00000 0.04008 0.04011 -0.89233 D40 1.17785 -0.00016 0.00000 0.02965 0.02971 1.20757 D41 1.05628 -0.00007 0.00000 0.04087 0.04071 1.09699 D42 -2.99490 -0.00009 0.00000 0.04412 0.04400 -2.95090 D43 -0.88460 -0.00019 0.00000 0.03369 0.03359 -0.85100 D44 2.72427 0.00001 0.00000 0.06459 0.06443 2.78870 D45 -1.54527 0.00011 0.00000 0.06375 0.06374 -1.48153 D46 0.56294 -0.00002 0.00000 0.05834 0.05845 0.62140 D47 0.99829 -0.00009 0.00000 0.06116 0.06138 1.05967 D48 3.01194 0.00000 0.00000 0.06033 0.06068 3.07262 D49 -1.16303 -0.00012 0.00000 0.05491 0.05540 -1.10763 D50 -0.81359 0.00010 0.00000 0.07014 0.07013 -0.74346 D51 1.20006 0.00020 0.00000 0.06931 0.06944 1.26950 D52 -2.97492 0.00007 0.00000 0.06389 0.06415 -2.91076 D53 0.02103 -0.00029 0.00000 -0.06389 -0.06376 -0.04273 D54 -1.77414 -0.00020 0.00000 -0.06216 -0.06192 -1.83606 D55 1.86969 -0.00016 0.00000 -0.04778 -0.04759 1.82209 D56 1.80836 -0.00017 0.00000 -0.05793 -0.05803 1.75034 D57 0.01319 -0.00008 0.00000 -0.05620 -0.05619 -0.04300 D58 -2.62616 -0.00005 0.00000 -0.04181 -0.04186 -2.66803 D59 -1.83890 -0.00018 0.00000 -0.04838 -0.04844 -1.88734 D60 2.64912 -0.00009 0.00000 -0.04665 -0.04660 2.60251 D61 0.00976 -0.00006 0.00000 -0.03227 -0.03228 -0.02251 D62 1.17601 0.00029 0.00000 0.04961 0.05012 1.22613 D63 -1.96001 0.00021 0.00000 0.04076 0.04137 -1.91864 D64 -0.48183 0.00009 0.00000 0.04010 0.04005 -0.44177 D65 2.66534 0.00002 0.00000 0.03124 0.03130 2.69664 D66 3.13021 0.00019 0.00000 0.03585 0.03563 -3.11735 D67 -0.00580 0.00011 0.00000 0.02699 0.02687 0.02107 D68 -1.20987 -0.00011 0.00000 0.05020 0.04968 -1.16019 D69 1.93555 -0.00020 0.00000 0.04066 0.03999 1.97555 D70 3.12706 0.00008 0.00000 0.03712 0.03737 -3.11876 D71 -0.01071 -0.00001 0.00000 0.02758 0.02769 0.01698 D72 0.45472 0.00006 0.00000 0.04596 0.04601 0.50073 D73 -2.68304 -0.00003 0.00000 0.03641 0.03633 -2.64672 D74 0.01517 0.00000 0.00000 -0.07836 -0.07826 -0.06309 D75 2.18070 0.00004 0.00000 -0.08083 -0.08093 2.09977 D76 -2.07335 0.00008 0.00000 -0.08283 -0.08279 -2.15614 D77 -2.14896 -0.00007 0.00000 -0.08269 -0.08246 -2.23142 D78 0.01656 -0.00003 0.00000 -0.08515 -0.08513 -0.06857 D79 2.04570 0.00001 0.00000 -0.08715 -0.08699 1.95871 D80 2.10544 -0.00002 0.00000 -0.08713 -0.08705 2.01839 D81 -2.01222 0.00002 0.00000 -0.08960 -0.08972 -2.10194 D82 0.01691 0.00006 0.00000 -0.09160 -0.09158 -0.07467 D83 -0.00093 -0.00012 0.00000 -0.00965 -0.00940 -0.01033 D84 -3.13813 -0.00018 0.00000 -0.01661 -0.01630 3.12876 D85 0.00704 0.00008 0.00000 -0.01059 -0.01076 -0.00372 D86 -3.13153 0.00001 0.00000 -0.01812 -0.01841 3.13325 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.193682 0.001800 NO RMS Displacement 0.049692 0.001200 NO Predicted change in Energy=-1.626518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838604 -0.669617 -0.154499 2 6 0 0.500490 -0.909270 0.135680 3 6 0 -0.395236 1.642292 0.244348 4 6 0 -1.302147 0.647639 -0.109850 5 1 0 -1.473711 -1.466235 -0.568769 6 1 0 -2.301213 0.901206 -0.492264 7 6 0 1.166076 0.080151 -1.677114 8 1 0 0.698735 -0.704344 -2.277012 9 6 0 0.738415 1.417753 -1.597028 10 1 0 -0.092478 1.863765 -2.149497 11 1 0 -0.648159 2.708361 0.125515 12 1 0 0.936998 -1.900069 -0.072888 13 6 0 0.669311 1.334584 1.244366 14 1 0 1.512126 2.072142 1.153521 15 1 0 0.216599 1.490865 2.264054 16 6 0 1.204500 -0.083901 1.150193 17 1 0 2.308790 -0.063087 0.939874 18 1 0 1.085759 -0.596696 2.145804 19 6 0 2.633220 0.074029 -1.428516 20 6 0 1.936579 2.238406 -1.266984 21 8 0 2.137839 3.425506 -1.063929 22 8 0 3.497635 -0.787845 -1.401501 23 8 0 3.061203 1.393330 -1.176458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390974 0.000000 3 C 2.387588 2.706401 0.000000 4 C 1.397150 2.394525 1.391862 0.000000 5 H 1.099809 2.168854 3.389278 2.169908 0.000000 6 H 2.172739 3.394360 2.173604 1.099395 2.509061 7 C 2.626643 2.169835 2.927456 2.978335 3.253954 8 H 2.621008 2.429481 3.613963 3.244684 2.866722 9 C 2.987473 2.911000 2.173993 2.639823 3.777328 10 H 3.309796 3.641891 2.423057 2.665036 3.936420 11 H 3.394910 3.795623 1.102086 2.174781 4.311707 12 H 2.161813 1.102598 3.797869 3.392042 2.499126 13 C 2.871838 2.508499 1.492642 2.488462 3.965424 14 H 3.841105 3.308810 2.156246 3.397859 4.939799 15 H 3.410357 3.220438 2.115771 2.941606 4.430178 16 C 2.493904 1.485295 2.521796 2.899334 3.469653 17 H 3.386977 2.152371 3.271671 3.826998 4.307220 18 H 2.999981 2.116800 3.289673 3.512612 3.830913 19 C 3.772226 2.821723 3.798614 4.189870 4.469727 20 C 4.170835 3.733321 2.841979 3.789307 5.083498 21 O 5.143570 4.786466 3.362724 4.523308 6.100623 22 O 4.513531 3.370541 4.875329 5.173671 5.086053 23 O 4.528647 3.685231 3.745350 4.553298 5.395539 6 7 8 9 10 6 H 0.000000 7 C 3.755009 0.000000 8 H 3.842240 1.092573 0.000000 9 C 3.275158 1.406587 2.228733 0.000000 10 H 2.924286 2.233469 2.690253 1.092947 0.000000 11 H 2.525876 3.667207 4.385523 2.560353 2.489539 12 H 4.302212 2.558767 2.518867 3.656553 4.420246 13 C 3.468099 3.217985 4.069176 2.843450 3.518332 14 H 4.315235 3.478545 4.487654 2.931275 3.678058 15 H 3.779467 4.292369 5.066822 3.896870 4.440048 16 C 3.994762 2.832323 3.519443 3.165347 4.045184 17 H 4.922703 2.859185 3.654017 3.330891 4.361543 18 H 4.546943 3.883205 4.441022 4.264674 5.088391 19 C 5.090129 1.488069 2.251231 2.329008 3.339521 20 C 4.510785 2.328078 3.348461 1.489295 2.244162 21 O 5.138490 3.537191 4.538529 2.504726 2.931179 22 O 6.107883 2.503107 2.933825 3.537823 4.525422 23 O 5.428242 2.359365 3.345550 2.360682 3.333739 11 12 13 14 15 11 H 0.000000 12 H 4.877470 0.000000 13 C 2.207899 3.502827 0.000000 14 H 2.475561 4.196822 1.123646 0.000000 15 H 2.608343 4.180755 1.126560 1.802652 0.000000 16 C 3.504146 2.205890 1.519012 2.177881 2.167147 17 H 4.133721 2.506393 2.175796 2.289000 2.923265 18 H 4.243989 2.577501 2.171604 2.879081 2.264361 19 C 4.485773 2.934614 3.548272 3.451988 4.634927 20 C 2.973345 4.421765 2.954614 2.463058 3.998173 21 O 3.113015 5.548507 3.443364 2.672115 4.302264 22 O 5.634078 3.091782 4.416416 4.318554 5.421624 23 O 4.145335 4.071436 3.403673 2.879102 4.465245 16 17 18 19 20 16 C 0.000000 17 H 1.124332 0.000000 18 H 1.126188 1.798557 0.000000 19 C 2.952274 2.394436 3.952248 0.000000 20 C 3.431006 3.210239 4.517612 2.279458 0.000000 21 O 4.253163 4.026752 5.252368 3.407451 1.221041 22 O 3.502163 2.724090 4.293839 1.220971 3.407812 23 O 3.323081 2.676965 4.347414 1.409701 1.409654 21 22 23 21 O 0.000000 22 O 4.440194 0.000000 23 O 2.234950 2.235764 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 2.269280 0.805416 -0.626999 2 6 0 1.306784 1.380006 0.196565 3 6 0 1.434806 -1.320381 0.069577 4 6 0 2.331394 -0.588263 -0.703346 5 1 0 2.852483 1.424570 -1.324210 6 1 0 2.957683 -1.078474 -1.462375 7 6 0 -0.315756 0.722193 -1.085164 8 1 0 0.039683 1.386630 -1.876304 9 6 0 -0.274732 -0.683524 -1.112853 10 1 0 0.081414 -1.302540 -1.940204 11 1 0 1.313011 -2.405598 -0.078958 12 1 0 1.108953 2.462928 0.134400 13 6 0 1.033294 -0.798795 1.409248 14 1 0 0.069335 -1.273631 1.737720 15 1 0 1.820671 -1.134772 2.141568 16 6 0 0.915513 0.714598 1.465518 17 1 0 -0.131277 1.006504 1.753863 18 1 0 1.585943 1.113263 2.277853 19 6 0 -1.469532 1.109669 -0.229003 20 6 0 -1.385374 -1.168164 -0.247060 21 8 0 -1.791886 -2.266735 0.097659 22 8 0 -1.968842 2.169903 0.113581 23 8 0 -2.085768 -0.057595 0.265980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208110 0.8802620 0.6753685 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 470.5661475485 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) = -0.501849829042E-01 A.U. after 16 cycles Convg = 0.3901D-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 -0.003726378 -0.000613826 -0.001169780 2 6 0.000518932 -0.004605337 -0.001103576 3 6 0.002221870 0.001219183 0.002290123 4 6 -0.000996357 -0.000231336 -0.000043814 5 1 -0.000072618 -0.000036630 -0.000074667 6 1 0.000140834 -0.000031884 -0.000132362 7 6 0.000445633 -0.001568084 -0.001485040 8 1 0.000506650 -0.000399762 -0.000065191 9 6 0.000153394 0.003633070 -0.000632232 10 1 -0.000562721 -0.000429662 0.000671609 11 1 -0.000204320 -0.000227231 -0.000034225 12 1 0.000950386 -0.000043868 0.000319176 13 6 -0.001518487 0.003055336 -0.000247666 14 1 0.000074355 0.000043475 -0.000358484 15 1 0.000254831 0.000307689 0.000020674 16 6 0.001855704 0.000317643 0.001111969 17 1 0.000217194 -0.000338946 0.000190356 18 1 -0.000267607 0.000270899 0.000139756 19 6 0.000702645 -0.000932111 0.000164225 20 6 -0.000067440 0.000886855 0.000761431 21 8 0.000021838 -0.001227461 -0.000664491 22 8 -0.000756348 0.001069634 -0.000007971 23 8 0.000108010 -0.000117645 0.000350178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004605337 RMS 0.001178117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003528661 RMS 0.000627964 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 18 23 24 27 28 29 30 35 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 --- -0.09319 0.00132 0.00339 0.00756 0.00949 Eigenvalues --- 0.01183 0.01201 0.01302 0.01792 0.02010 Eigenvalues --- 0.02394 0.02452 0.02907 0.02995 0.03067 Eigenvalues --- 0.03415 0.03483 0.03672 0.03814 0.03832 Eigenvalues --- 0.03874 0.04152 0.04289 0.04849 0.05556 Eigenvalues --- 0.06246 0.06368 0.06572 0.07057 0.08141 Eigenvalues --- 0.09419 0.10494 0.10973 0.11067 0.11736 Eigenvalues --- 0.12894 0.13690 0.15407 0.16529 0.22299 Eigenvalues --- 0.25041 0.26865 0.30132 0.32379 0.33181 Eigenvalues --- 0.34211 0.35943 0.39306 0.39712 0.39721 Eigenvalues --- 0.39870 0.40395 0.40585 0.40826 0.40938 Eigenvalues --- 0.43965 0.44632 0.48201 0.50597 0.54807 Eigenvalues --- 0.82937 0.96600 0.97560 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.63149 -0.56793 0.12583 -0.12446 -0.11737 D6 D58 D46 D3 D33 1 0.11503 0.11434 0.11152 0.10818 -0.10692 RFO step: Lambda0=9.546447018D-07 Lambda=-4.28262300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02907557 RMS(Int)= 0.00039702 Iteration 2 RMS(Cart)= 0.00050140 RMS(Int)= 0.00008855 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62856 0.00353 0.00000 0.00678 0.00680 2.63536 R2 2.64023 0.00145 0.00000 -0.00094 -0.00091 2.63933 R3 2.07834 0.00010 0.00000 -0.00056 -0.00056 2.07777 R4 4.10039 0.00105 0.00000 0.00150 0.00152 4.10191 R5 2.08361 0.00036 0.00000 -0.00062 -0.00062 2.08299 R6 2.80680 0.00322 0.00000 0.00870 0.00868 2.81548 R7 2.63024 0.00245 0.00000 0.00523 0.00524 2.63547 R8 4.10825 0.00031 0.00000 -0.00711 -0.00714 4.10111 R9 2.08264 -0.00017 0.00000 0.00032 0.00032 2.08296 R10 2.82069 -0.00119 0.00000 -0.00588 -0.00587 2.81481 R11 2.07756 -0.00009 0.00000 0.00017 0.00017 2.07773 R12 2.06466 0.00011 0.00000 -0.00001 -0.00001 2.06465 R13 2.65806 0.00271 0.00000 0.00695 0.00691 2.66497 R14 2.81204 0.00001 0.00000 0.00039 0.00040 2.81244 R15 2.06537 -0.00009 0.00000 -0.00053 -0.00053 2.06484 R16 2.81436 -0.00019 0.00000 -0.00177 -0.00180 2.81256 R17 2.12338 0.00011 0.00000 0.00050 0.00050 2.12388 R18 2.12889 -0.00004 0.00000 -0.00066 -0.00066 2.12823 R19 2.87052 0.00248 0.00000 0.00581 0.00580 2.87631 R20 2.12468 0.00017 0.00000 -0.00051 -0.00051 2.12417 R21 2.12819 0.00003 0.00000 -0.00021 -0.00021 2.12797 R22 2.30730 -0.00129 0.00000 -0.00081 -0.00081 2.30649 R23 2.66395 0.00010 0.00000 -0.00015 -0.00011 2.66384 R24 2.30743 -0.00130 0.00000 -0.00092 -0.00092 2.30652 R25 2.66386 0.00020 0.00000 -0.00025 -0.00024 2.66362 A1 2.06596 -0.00102 0.00000 -0.00441 -0.00451 2.06145 A2 2.10565 0.00050 0.00000 0.00189 0.00194 2.10759 A3 2.09827 0.00052 0.00000 0.00308 0.00313 2.10139 A4 1.61326 0.00032 0.00000 0.00427 0.00426 1.61752 A5 2.09034 0.00064 0.00000 0.01237 0.01237 2.10271 A6 2.09793 -0.00053 0.00000 -0.00836 -0.00844 2.08949 A7 1.70145 0.00031 0.00000 0.00204 0.00209 1.70354 A8 1.74352 -0.00087 0.00000 -0.00128 -0.00140 1.74211 A9 2.02740 -0.00001 0.00000 -0.00577 -0.00569 2.02172 A10 1.62124 -0.00014 0.00000 -0.00168 -0.00169 1.61955 A11 2.11098 -0.00021 0.00000 -0.00791 -0.00788 2.10310 A12 2.08045 0.00053 0.00000 0.00732 0.00724 2.08769 A13 1.69940 0.00000 0.00000 0.00238 0.00248 1.70188 A14 1.74596 0.00004 0.00000 -0.00258 -0.00270 1.74326 A15 2.02120 -0.00027 0.00000 0.00124 0.00131 2.02250 A16 2.05523 0.00094 0.00000 0.00637 0.00626 2.06149 A17 2.10347 -0.00052 0.00000 -0.00226 -0.00221 2.10126 A18 2.11275 -0.00042 0.00000 -0.00489 -0.00484 2.10792 A19 1.57090 -0.00021 0.00000 -0.00486 -0.00479 1.56611 A20 1.86794 -0.00012 0.00000 0.00635 0.00610 1.87404 A21 1.73248 0.00026 0.00000 0.00378 0.00393 1.73642 A22 2.19447 0.00051 0.00000 0.00480 0.00486 2.19933 A23 2.10656 -0.00002 0.00000 -0.00522 -0.00523 2.10134 A24 1.86938 -0.00042 0.00000 -0.00207 -0.00212 1.86726 A25 1.88072 0.00039 0.00000 -0.00427 -0.00454 1.87619 A26 1.56036 -0.00011 0.00000 0.00239 0.00251 1.56288 A27 1.74661 -0.00027 0.00000 -0.00628 -0.00617 1.74044 A28 2.20239 -0.00020 0.00000 -0.00369 -0.00367 2.19872 A29 1.86713 -0.00022 0.00000 0.00002 -0.00003 1.86711 A30 2.09298 0.00043 0.00000 0.00792 0.00792 2.10090 A31 1.92353 -0.00013 0.00000 0.00121 0.00135 1.92488 A32 1.86629 0.00008 0.00000 0.00598 0.00608 1.87237 A33 1.98477 -0.00006 0.00000 -0.00344 -0.00384 1.98093 A34 1.85828 -0.00003 0.00000 -0.00277 -0.00283 1.85544 A35 1.92162 0.00015 0.00000 -0.00114 -0.00109 1.92053 A36 1.90418 0.00000 0.00000 0.00036 0.00055 1.90473 A37 1.97607 0.00038 0.00000 0.00594 0.00552 1.98158 A38 1.92629 -0.00026 0.00000 -0.00283 -0.00273 1.92356 A39 1.87637 0.00009 0.00000 -0.00275 -0.00261 1.87376 A40 1.91809 0.00004 0.00000 0.00161 0.00170 1.91979 A41 1.91054 -0.00030 0.00000 -0.00538 -0.00521 1.90533 A42 1.85184 0.00004 0.00000 0.00309 0.00303 1.85487 A43 2.35268 0.00019 0.00000 0.00074 0.00075 2.35343 A44 1.90218 0.00013 0.00000 0.00114 0.00110 1.90328 A45 2.02832 -0.00032 0.00000 -0.00187 -0.00186 2.02647 A46 2.35347 0.00014 0.00000 0.00006 0.00009 2.35356 A47 1.90259 0.00007 0.00000 0.00091 0.00081 1.90340 A48 2.02712 -0.00021 0.00000 -0.00093 -0.00090 2.02622 A49 1.88321 0.00044 0.00000 0.00042 0.00038 1.88359 D1 -1.19625 0.00029 0.00000 0.00024 0.00035 -1.19590 D2 -2.94247 -0.00036 0.00000 -0.00643 -0.00650 -2.94897 D3 0.60023 -0.00063 0.00000 -0.00015 -0.00023 0.60000 D4 1.77117 0.00035 0.00000 0.00418 0.00429 1.77547 D5 0.02495 -0.00030 0.00000 -0.00249 -0.00255 0.02240 D6 -2.71554 -0.00057 0.00000 0.00379 0.00372 -2.71182 D7 -0.01700 -0.00009 0.00000 0.01382 0.01383 -0.00317 D8 2.96233 -0.00016 0.00000 0.00805 0.00806 2.97039 D9 -2.98519 -0.00016 0.00000 0.01002 0.01002 -2.97517 D10 -0.00586 -0.00022 0.00000 0.00425 0.00425 -0.00160 D11 -1.15601 -0.00060 0.00000 -0.03279 -0.03282 -1.18884 D12 1.07188 -0.00017 0.00000 -0.02802 -0.02803 1.04385 D13 3.01272 -0.00056 0.00000 -0.02692 -0.02696 2.98576 D14 0.94624 0.00015 0.00000 -0.01920 -0.01920 0.92704 D15 -3.10906 0.00058 0.00000 -0.01443 -0.01440 -3.12346 D16 -1.16821 0.00019 0.00000 -0.01333 -0.01334 -1.18155 D17 3.01124 0.00001 0.00000 -0.02499 -0.02491 2.98633 D18 -1.04405 0.00044 0.00000 -0.02022 -0.02012 -1.06417 D19 0.89680 0.00005 0.00000 -0.01912 -0.01906 0.87774 D20 -0.52950 0.00015 0.00000 -0.03716 -0.03719 -0.56669 D21 -2.68786 0.00003 0.00000 -0.04146 -0.04138 -2.72924 D22 1.58297 0.00007 0.00000 -0.04211 -0.04210 1.54088 D23 1.19329 -0.00015 0.00000 -0.03510 -0.03524 1.15806 D24 -0.96507 -0.00028 0.00000 -0.03940 -0.03942 -1.00449 D25 -2.97742 -0.00023 0.00000 -0.04005 -0.04014 -3.01756 D26 2.99930 -0.00027 0.00000 -0.03517 -0.03527 2.96402 D27 0.84093 -0.00039 0.00000 -0.03946 -0.03945 0.80148 D28 -1.17142 -0.00035 0.00000 -0.04011 -0.04017 -1.21159 D29 1.19918 -0.00006 0.00000 -0.00209 -0.00217 1.19700 D30 -1.77925 0.00001 0.00000 0.00345 0.00336 -1.77589 D31 2.95097 -0.00019 0.00000 -0.00161 -0.00156 2.94941 D32 -0.02746 -0.00011 0.00000 0.00393 0.00397 -0.02348 D33 -0.60175 -0.00012 0.00000 0.00055 0.00065 -0.60111 D34 2.70301 -0.00004 0.00000 0.00609 0.00618 2.70918 D35 -1.00321 -0.00013 0.00000 -0.02536 -0.02534 -1.02855 D36 1.23208 -0.00029 0.00000 -0.02940 -0.02936 1.20272 D37 -2.95121 0.00010 0.00000 -0.02143 -0.02136 -2.97257 D38 -3.12762 0.00011 0.00000 -0.01734 -0.01735 3.13821 D39 -0.89233 -0.00005 0.00000 -0.02138 -0.02137 -0.91370 D40 1.20757 0.00034 0.00000 -0.01340 -0.01337 1.19419 D41 1.09699 0.00039 0.00000 -0.01865 -0.01873 1.07827 D42 -2.95090 0.00023 0.00000 -0.02269 -0.02275 -2.97365 D43 -0.85100 0.00062 0.00000 -0.01472 -0.01475 -0.86575 D44 2.78870 -0.00016 0.00000 -0.04186 -0.04192 2.74677 D45 -1.48153 -0.00022 0.00000 -0.04122 -0.04121 -1.52275 D46 0.62140 -0.00021 0.00000 -0.03875 -0.03869 0.58270 D47 1.05967 -0.00015 0.00000 -0.04031 -0.04025 1.01942 D48 3.07262 -0.00021 0.00000 -0.03967 -0.03954 3.03309 D49 -1.10763 -0.00020 0.00000 -0.03720 -0.03702 -1.14465 D50 -0.74346 -0.00009 0.00000 -0.04202 -0.04202 -0.78548 D51 1.26950 -0.00015 0.00000 -0.04138 -0.04131 1.22818 D52 -2.91076 -0.00014 0.00000 -0.03891 -0.03879 -2.94956 D53 -0.04273 0.00047 0.00000 0.03379 0.03383 -0.00890 D54 -1.83606 0.00040 0.00000 0.03594 0.03600 -1.80006 D55 1.82209 0.00023 0.00000 0.02494 0.02499 1.84708 D56 1.75034 0.00033 0.00000 0.03479 0.03477 1.78511 D57 -0.04300 0.00026 0.00000 0.03694 0.03694 -0.00606 D58 -2.66803 0.00009 0.00000 0.02593 0.02593 -2.64210 D59 -1.88734 0.00040 0.00000 0.02782 0.02780 -1.85954 D60 2.60251 0.00033 0.00000 0.02997 0.02997 2.63248 D61 -0.02251 0.00016 0.00000 0.01896 0.01896 -0.00356 D62 1.22613 0.00003 0.00000 -0.01618 -0.01602 1.21011 D63 -1.91864 0.00007 0.00000 -0.01629 -0.01610 -1.93474 D64 -0.44177 0.00013 0.00000 -0.01158 -0.01159 -0.45336 D65 2.69664 0.00016 0.00000 -0.01169 -0.01167 2.68498 D66 -3.11735 -0.00013 0.00000 -0.00840 -0.00847 -3.12582 D67 0.02107 -0.00009 0.00000 -0.00851 -0.00855 0.01252 D68 -1.16019 -0.00006 0.00000 -0.03921 -0.03937 -1.19957 D69 1.97555 0.00006 0.00000 -0.03071 -0.03092 1.94463 D70 -3.11876 -0.00031 0.00000 -0.03203 -0.03195 3.13248 D71 0.01698 -0.00019 0.00000 -0.02353 -0.02349 -0.00651 D72 0.50073 -0.00025 0.00000 -0.03831 -0.03830 0.46243 D73 -2.64672 -0.00013 0.00000 -0.02980 -0.02985 -2.67656 D74 -0.06309 0.00009 0.00000 0.05208 0.05211 -0.01098 D75 2.09977 0.00005 0.00000 0.05390 0.05385 2.15362 D76 -2.15614 -0.00005 0.00000 0.05545 0.05547 -2.10068 D77 -2.23142 0.00019 0.00000 0.05392 0.05401 -2.17741 D78 -0.06857 0.00015 0.00000 0.05574 0.05575 -0.01281 D79 1.95871 0.00004 0.00000 0.05729 0.05736 2.01607 D80 2.01839 0.00015 0.00000 0.05771 0.05773 2.07611 D81 -2.10194 0.00011 0.00000 0.05953 0.05947 -2.04247 D82 -0.07467 0.00000 0.00000 0.06108 0.06108 -0.01359 D83 -0.01033 -0.00004 0.00000 -0.00634 -0.00625 -0.01658 D84 3.12876 -0.00001 0.00000 -0.00642 -0.00631 3.12244 D85 -0.00372 0.00012 0.00000 0.01813 0.01808 0.01435 D86 3.13325 0.00022 0.00000 0.02484 0.02475 -3.12518 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.113691 0.001800 NO RMS Displacement 0.029060 0.001200 NO Predicted change in Energy=-2.316459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849511 -0.671724 -0.164236 2 6 0 0.491067 -0.924698 0.125062 3 6 0 -0.381213 1.639043 0.251121 4 6 0 -1.298442 0.649329 -0.101234 5 1 0 -1.491785 -1.458122 -0.586121 6 1 0 -2.297823 0.915615 -0.474329 7 6 0 1.174500 0.083117 -1.671854 8 1 0 0.732327 -0.710411 -2.278894 9 6 0 0.728421 1.419068 -1.600944 10 1 0 -0.117077 1.843379 -2.147765 11 1 0 -0.638056 2.705121 0.139441 12 1 0 0.931573 -1.912951 -0.085435 13 6 0 0.695520 1.329019 1.232572 14 1 0 1.556146 2.040433 1.104560 15 1 0 0.276762 1.520894 2.260278 16 6 0 1.191020 -0.108116 1.156091 17 1 0 2.300456 -0.123108 0.975981 18 1 0 1.025963 -0.609536 2.150766 19 6 0 2.638188 0.098609 -1.402870 20 6 0 1.916320 2.257606 -1.283272 21 8 0 2.107756 3.451693 -1.118141 22 8 0 3.513312 -0.750791 -1.353931 23 8 0 3.047301 1.425497 -1.159800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394575 0.000000 3 C 2.394049 2.711002 0.000000 4 C 1.396671 2.393975 1.394632 0.000000 5 H 1.099511 2.173022 3.395111 2.171139 0.000000 6 H 2.171039 3.394692 2.173252 1.099487 2.509347 7 C 2.634258 2.170640 2.922154 2.983770 3.265472 8 H 2.641115 2.425516 3.627794 3.273396 2.893308 9 C 2.987543 2.920389 2.170213 2.636248 3.773249 10 H 3.285816 3.632882 2.422019 2.647578 3.902366 11 H 3.397060 3.801409 1.102253 2.172628 4.311366 12 H 2.172352 1.102269 3.801755 3.396836 2.515993 13 C 2.888108 2.519449 1.489535 2.493372 3.982475 14 H 3.840941 3.299366 2.154723 3.396731 4.938438 15 H 3.457504 3.253612 2.117451 2.969450 4.483779 16 C 2.494932 1.489886 2.518620 2.889984 3.472068 17 H 3.394608 2.154181 3.289673 3.835247 4.313179 18 H 2.980018 2.118707 3.262653 3.472622 3.814407 19 C 3.780433 2.826988 3.771658 4.182655 4.488560 20 C 4.181273 3.760560 2.831191 3.783975 5.089974 21 O 5.163132 4.828253 3.369798 4.526536 6.111139 22 O 4.522815 3.369218 4.843018 5.165517 5.112812 23 O 4.535926 3.702515 3.713624 4.539656 5.408111 6 7 8 9 10 6 H 0.000000 7 C 3.766185 0.000000 8 H 3.883585 1.092566 0.000000 9 C 3.268162 1.410241 2.234796 0.000000 10 H 2.901170 2.234543 2.694536 1.092666 0.000000 11 H 2.516719 3.666204 4.403652 2.559322 2.499065 12 H 4.310571 2.561255 2.509395 3.666114 4.411676 13 C 3.470522 3.196465 4.060915 2.835138 3.514478 14 H 4.314068 3.418365 4.437745 2.896718 3.662802 15 H 3.804330 4.281915 5.078420 3.888882 4.437336 16 C 3.984761 2.834451 3.517425 3.185519 4.053999 17 H 4.932192 2.884672 3.660350 3.389711 4.412405 18 H 4.501641 3.887706 4.440528 4.275406 5.079439 19 C 5.088605 1.488280 2.248163 2.330248 3.345232 20 C 4.496036 2.330171 3.346973 1.488343 2.248029 21 O 5.123994 3.539049 4.534563 2.503442 2.932009 22 O 6.109002 2.503302 2.931052 3.539057 4.532065 23 O 5.412966 2.360417 3.342690 2.360477 3.341255 11 12 13 14 15 11 H 0.000000 12 H 4.882713 0.000000 13 C 2.206132 3.507597 0.000000 14 H 2.487526 4.175575 1.123910 0.000000 15 H 2.595619 4.209802 1.126212 1.800674 0.000000 16 C 3.506194 2.205931 1.522079 2.179962 2.169969 17 H 4.163356 2.490779 2.179526 2.291603 2.906458 18 H 4.219163 2.590057 2.170316 2.897927 2.260979 19 C 4.461659 2.948651 3.497631 3.350925 4.584526 20 C 2.957908 4.449504 2.946540 2.424589 3.973367 21 O 3.111006 5.588317 3.467853 2.690042 4.300492 22 O 5.604225 3.102431 4.353798 4.203048 5.357081 23 O 4.111851 4.095827 3.356132 2.780111 4.402490 16 17 18 19 20 16 C 0.000000 17 H 1.124061 0.000000 18 H 1.126075 1.800296 0.000000 19 C 2.947085 2.412913 3.965989 0.000000 20 C 3.474650 3.304479 4.561344 2.279620 0.000000 21 O 4.322588 4.147491 5.324435 3.406699 1.220557 22 O 3.479408 2.700647 4.299972 1.220540 3.406733 23 O 3.340823 2.741809 4.380299 1.409641 1.409528 21 22 23 21 O 0.000000 22 O 4.437573 0.000000 23 O 2.233820 2.234073 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 2.301317 0.718633 -0.656967 2 6 0 1.359464 1.360570 0.146568 3 6 0 1.381662 -1.350222 0.121201 4 6 0 2.311459 -0.677925 -0.671574 5 1 0 2.905696 1.287019 -1.378484 6 1 0 2.922782 -1.222121 -1.405744 7 6 0 -0.295877 0.708987 -1.097201 8 1 0 0.060999 1.355871 -1.902113 9 6 0 -0.289286 -0.701230 -1.102142 10 1 0 0.068884 -1.338627 -1.914151 11 1 0 1.230510 -2.436093 0.007182 12 1 0 1.192838 2.446249 0.054180 13 6 0 0.977855 -0.771768 1.433087 14 1 0 -0.025067 -1.172824 1.743691 15 1 0 1.716158 -1.136915 2.201156 16 6 0 0.957359 0.750128 1.444810 17 1 0 -0.060273 1.118503 1.748519 18 1 0 1.674934 1.123526 2.228204 19 6 0 -1.432431 1.135449 -0.236183 20 6 0 -1.418812 -1.144126 -0.240064 21 8 0 -1.872146 -2.226374 0.096070 22 8 0 -1.900313 2.211107 0.101108 23 8 0 -2.078006 -0.009178 0.273865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199912 0.8804990 0.6752330 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 470.5257264200 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) = -0.504152925498E-01 A.U. after 15 cycles Convg = 0.5943D-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 0.000151953 0.000026320 -0.000060631 2 6 -0.000115940 0.000072250 0.000034100 3 6 -0.000140047 -0.000082204 -0.000213582 4 6 0.000037140 0.000097830 0.000007735 5 1 0.000003021 0.000009086 0.000017635 6 1 0.000007348 0.000008968 0.000015553 7 6 0.000130956 0.000042090 0.000156329 8 1 -0.000011501 0.000041677 -0.000006526 9 6 -0.000062319 0.000004734 0.000090884 10 1 0.000002555 -0.000045672 0.000046671 11 1 -0.000015763 -0.000029538 0.000009581 12 1 0.000005332 0.000027767 -0.000048696 13 6 0.000067730 -0.000091812 0.000078456 14 1 0.000020109 0.000012789 -0.000109209 15 1 0.000034927 0.000054065 0.000019867 16 6 0.000095730 -0.000028457 -0.000129782 17 1 0.000022749 -0.000036680 0.000050554 18 1 -0.000050622 -0.000014863 -0.000000277 19 6 -0.000089300 -0.000012393 -0.000002900 20 6 -0.000092844 -0.000003357 0.000006588 21 8 -0.000013666 -0.000023603 -0.000026136 22 8 -0.000024954 0.000034102 0.000026856 23 8 0.000037407 -0.000063099 0.000036929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213582 RMS 0.000065371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199298 RMS 0.000039668 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 18 22 23 28 29 35 36 37 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 --- -0.09332 0.00117 0.00345 0.00752 0.00928 Eigenvalues --- 0.01176 0.01226 0.01303 0.01793 0.02010 Eigenvalues --- 0.02403 0.02469 0.02897 0.02986 0.03061 Eigenvalues --- 0.03421 0.03487 0.03670 0.03809 0.03848 Eigenvalues --- 0.03879 0.04173 0.04293 0.04864 0.05585 Eigenvalues --- 0.06265 0.06375 0.06574 0.07053 0.08165 Eigenvalues --- 0.09466 0.10496 0.10973 0.11076 0.11721 Eigenvalues --- 0.12935 0.13720 0.15486 0.16533 0.22306 Eigenvalues --- 0.25028 0.26994 0.30208 0.32546 0.33156 Eigenvalues --- 0.34298 0.35993 0.39349 0.39714 0.39722 Eigenvalues --- 0.39874 0.40397 0.40588 0.40826 0.40946 Eigenvalues --- 0.43975 0.44705 0.48407 0.50793 0.54951 Eigenvalues --- 0.83068 0.96597 0.97576 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 -0.63071 -0.56858 -0.12514 0.12336 -0.11719 D6 D58 D46 D3 D33 1 0.11547 0.11426 0.11062 0.10934 -0.10708 RFO step: Lambda0=2.048386795D-07 Lambda=-1.57403269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192974 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00007545 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63536 -0.00009 0.00000 -0.00105 -0.00104 2.63433 R2 2.63933 0.00001 0.00000 0.00006 0.00007 2.63940 R3 2.07777 -0.00002 0.00000 -0.00002 -0.00002 2.07776 R4 4.10191 -0.00016 0.00000 -0.00186 -0.00187 4.10005 R5 2.08299 -0.00001 0.00000 -0.00008 -0.00008 2.08290 R6 2.81548 -0.00008 0.00000 -0.00124 -0.00124 2.81423 R7 2.63547 -0.00015 0.00000 -0.00090 -0.00090 2.63458 R8 4.10111 -0.00020 0.00000 0.00240 0.00240 4.10351 R9 2.08296 -0.00003 0.00000 -0.00005 -0.00005 2.08291 R10 2.81481 0.00010 0.00000 0.00139 0.00139 2.81620 R11 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R12 2.06465 -0.00002 0.00000 0.00006 0.00006 2.06471 R13 2.66497 -0.00010 0.00000 -0.00118 -0.00119 2.66378 R14 2.81244 -0.00011 0.00000 -0.00037 -0.00037 2.81207 R15 2.06484 -0.00004 0.00000 -0.00023 -0.00023 2.06461 R16 2.81256 -0.00009 0.00000 -0.00033 -0.00033 2.81223 R17 2.12388 0.00004 0.00000 0.00026 0.00026 2.12414 R18 2.12823 0.00001 0.00000 -0.00013 -0.00013 2.12810 R19 2.87631 0.00001 0.00000 -0.00038 -0.00038 2.87593 R20 2.12417 0.00001 0.00000 -0.00011 -0.00011 2.12406 R21 2.12797 0.00001 0.00000 0.00030 0.00030 2.12827 R22 2.30649 -0.00004 0.00000 0.00007 0.00007 2.30656 R23 2.66384 -0.00003 0.00000 -0.00009 -0.00009 2.66374 R24 2.30652 -0.00003 0.00000 0.00002 0.00002 2.30654 R25 2.66362 0.00005 0.00000 0.00040 0.00041 2.66403 A1 2.06145 0.00004 0.00000 0.00054 0.00053 2.06198 A2 2.10759 -0.00001 0.00000 0.00020 0.00020 2.10780 A3 2.10139 -0.00002 0.00000 -0.00049 -0.00048 2.10091 A4 1.61752 0.00001 0.00000 0.00242 0.00242 1.61994 A5 2.10271 -0.00001 0.00000 -0.00099 -0.00098 2.10173 A6 2.08949 0.00005 0.00000 -0.00074 -0.00076 2.08873 A7 1.70354 0.00001 0.00000 -0.00203 -0.00202 1.70152 A8 1.74211 -0.00006 0.00000 0.00031 0.00030 1.74241 A9 2.02172 -0.00003 0.00000 0.00140 0.00140 2.02312 A10 1.61955 0.00005 0.00000 -0.00176 -0.00176 1.61778 A11 2.10310 -0.00002 0.00000 -0.00025 -0.00024 2.10286 A12 2.08769 0.00002 0.00000 0.00186 0.00184 2.08953 A13 1.70188 0.00001 0.00000 0.00143 0.00145 1.70333 A14 1.74326 -0.00009 0.00000 -0.00253 -0.00254 1.74071 A15 2.02250 0.00001 0.00000 -0.00047 -0.00046 2.02205 A16 2.06149 -0.00003 0.00000 -0.00049 -0.00050 2.06098 A17 2.10126 0.00003 0.00000 0.00024 0.00024 2.10151 A18 2.10792 0.00000 0.00000 0.00010 0.00011 2.10803 A19 1.56611 0.00002 0.00000 -0.00349 -0.00347 1.56263 A20 1.87404 0.00002 0.00000 0.00193 0.00188 1.87592 A21 1.73642 -0.00006 0.00000 0.00370 0.00372 1.74014 A22 2.19933 -0.00006 0.00000 -0.00187 -0.00186 2.19747 A23 2.10134 0.00002 0.00000 0.00104 0.00104 2.10238 A24 1.86726 0.00005 0.00000 0.00010 0.00010 1.86736 A25 1.87619 0.00002 0.00000 -0.00176 -0.00181 1.87438 A26 1.56288 0.00000 0.00000 0.00216 0.00218 1.56506 A27 1.74044 -0.00003 0.00000 -0.00434 -0.00432 1.73612 A28 2.19872 -0.00002 0.00000 0.00134 0.00135 2.20007 A29 1.86711 0.00000 0.00000 0.00040 0.00039 1.86750 A30 2.10090 0.00002 0.00000 -0.00003 -0.00004 2.10086 A31 1.92488 -0.00003 0.00000 -0.00141 -0.00140 1.92349 A32 1.87237 0.00000 0.00000 0.00051 0.00053 1.87290 A33 1.98093 0.00000 0.00000 0.00105 0.00099 1.98192 A34 1.85544 0.00001 0.00000 -0.00041 -0.00042 1.85502 A35 1.92053 0.00002 0.00000 -0.00050 -0.00049 1.92005 A36 1.90473 0.00000 0.00000 0.00073 0.00075 1.90548 A37 1.98158 -0.00004 0.00000 -0.00111 -0.00116 1.98042 A38 1.92356 0.00000 0.00000 0.00141 0.00143 1.92499 A39 1.87376 0.00001 0.00000 -0.00132 -0.00130 1.87246 A40 1.91979 0.00004 0.00000 0.00069 0.00070 1.92049 A41 1.90533 0.00000 0.00000 0.00017 0.00019 1.90552 A42 1.85487 -0.00001 0.00000 0.00018 0.00018 1.85504 A43 2.35343 0.00002 0.00000 0.00020 0.00020 2.35364 A44 1.90328 -0.00001 0.00000 0.00005 0.00004 1.90332 A45 2.02647 -0.00001 0.00000 -0.00024 -0.00024 2.02623 A46 2.35356 -0.00001 0.00000 0.00008 0.00008 2.35365 A47 1.90340 -0.00001 0.00000 -0.00032 -0.00032 1.90308 A48 2.02622 0.00002 0.00000 0.00024 0.00024 2.02646 A49 1.88359 -0.00003 0.00000 -0.00021 -0.00021 1.88338 D1 -1.19590 0.00002 0.00000 -0.00100 -0.00098 -1.19688 D2 -2.94897 0.00001 0.00000 0.00006 0.00007 -2.94890 D3 0.60000 -0.00003 0.00000 0.00067 0.00067 0.60067 D4 1.77547 0.00004 0.00000 0.00061 0.00063 1.77609 D5 0.02240 0.00003 0.00000 0.00168 0.00168 0.02408 D6 -2.71182 -0.00002 0.00000 0.00229 0.00228 -2.70954 D7 -0.00317 0.00003 0.00000 0.00526 0.00526 0.00209 D8 2.97039 0.00002 0.00000 0.00431 0.00431 2.97470 D9 -2.97517 0.00002 0.00000 0.00358 0.00359 -2.97158 D10 -0.00160 0.00000 0.00000 0.00263 0.00264 0.00103 D11 -1.18884 0.00001 0.00000 -0.01099 -0.01100 -1.19983 D12 1.04385 -0.00004 0.00000 -0.01391 -0.01392 1.02993 D13 2.98576 -0.00001 0.00000 -0.01173 -0.01174 2.97402 D14 0.92704 0.00001 0.00000 -0.01182 -0.01183 0.91522 D15 -3.12346 -0.00005 0.00000 -0.01474 -0.01474 -3.13820 D16 -1.18155 -0.00001 0.00000 -0.01257 -0.01256 -1.19411 D17 2.98633 -0.00003 0.00000 -0.01083 -0.01082 2.97551 D18 -1.06417 -0.00009 0.00000 -0.01375 -0.01374 -1.07791 D19 0.87774 -0.00005 0.00000 -0.01157 -0.01156 0.86618 D20 -0.56669 0.00003 0.00000 -0.01330 -0.01330 -0.57999 D21 -2.72924 0.00001 0.00000 -0.01448 -0.01447 -2.74371 D22 1.54088 0.00001 0.00000 -0.01469 -0.01469 1.52619 D23 1.15806 0.00002 0.00000 -0.01045 -0.01047 1.14759 D24 -1.00449 -0.00001 0.00000 -0.01162 -0.01163 -1.01612 D25 -3.01756 0.00000 0.00000 -0.01184 -0.01186 -3.02942 D26 2.96402 -0.00001 0.00000 -0.01220 -0.01221 2.95181 D27 0.80148 -0.00004 0.00000 -0.01338 -0.01338 0.78810 D28 -1.21159 -0.00003 0.00000 -0.01360 -0.01360 -1.22519 D29 1.19700 -0.00005 0.00000 -0.00142 -0.00144 1.19556 D30 -1.77589 -0.00004 0.00000 -0.00048 -0.00050 -1.77639 D31 2.94941 -0.00001 0.00000 -0.00085 -0.00085 2.94856 D32 -0.02348 0.00000 0.00000 0.00009 0.00009 -0.02339 D33 -0.60111 0.00003 0.00000 0.00223 0.00224 -0.59887 D34 2.70918 0.00004 0.00000 0.00317 0.00318 2.71236 D35 -1.02855 -0.00001 0.00000 -0.01363 -0.01363 -1.04218 D36 1.20272 -0.00002 0.00000 -0.01175 -0.01175 1.19097 D37 -2.97257 0.00000 0.00000 -0.01177 -0.01177 -2.98434 D38 3.13821 0.00000 0.00000 -0.01325 -0.01325 3.12496 D39 -0.91370 -0.00001 0.00000 -0.01137 -0.01137 -0.92508 D40 1.19419 0.00001 0.00000 -0.01139 -0.01139 1.18280 D41 1.07827 0.00001 0.00000 -0.01254 -0.01254 1.06572 D42 -2.97365 0.00000 0.00000 -0.01066 -0.01066 -2.98431 D43 -0.86575 0.00002 0.00000 -0.01067 -0.01068 -0.87643 D44 2.74677 -0.00003 0.00000 -0.01582 -0.01583 2.73094 D45 -1.52275 -0.00004 0.00000 -0.01676 -0.01676 -1.53951 D46 0.58270 -0.00003 0.00000 -0.01484 -0.01484 0.56786 D47 1.01942 -0.00004 0.00000 -0.01271 -0.01270 1.00672 D48 3.03309 -0.00004 0.00000 -0.01365 -0.01364 3.01945 D49 -1.14465 -0.00004 0.00000 -0.01173 -0.01172 -1.15637 D50 -0.78548 0.00000 0.00000 -0.01286 -0.01286 -0.79834 D51 1.22818 -0.00001 0.00000 -0.01380 -0.01379 1.21439 D52 -2.94956 -0.00001 0.00000 -0.01188 -0.01187 -2.96143 D53 -0.00890 0.00000 0.00000 0.01580 0.01580 0.00691 D54 -1.80006 -0.00001 0.00000 0.01371 0.01372 -1.78634 D55 1.84708 -0.00003 0.00000 0.01036 0.01037 1.85745 D56 1.78511 0.00001 0.00000 0.01183 0.01182 1.79693 D57 -0.00606 0.00000 0.00000 0.00974 0.00974 0.00368 D58 -2.64210 -0.00002 0.00000 0.00639 0.00638 -2.63571 D59 -1.85954 0.00004 0.00000 0.01081 0.01081 -1.84873 D60 2.63248 0.00003 0.00000 0.00872 0.00873 2.64121 D61 -0.00356 0.00001 0.00000 0.00537 0.00537 0.00181 D62 1.21011 -0.00002 0.00000 -0.00924 -0.00921 1.20090 D63 -1.93474 -0.00001 0.00000 -0.00815 -0.00811 -1.94285 D64 -0.45336 -0.00001 0.00000 -0.00758 -0.00759 -0.46095 D65 2.68498 0.00000 0.00000 -0.00649 -0.00649 2.67848 D66 -3.12582 -0.00001 0.00000 -0.00564 -0.00566 -3.13147 D67 0.01252 0.00000 0.00000 -0.00455 -0.00456 0.00796 D68 -1.19957 0.00000 0.00000 -0.00864 -0.00867 -1.20824 D69 1.94463 -0.00001 0.00000 -0.00804 -0.00807 1.93655 D70 3.13248 -0.00001 0.00000 -0.00513 -0.00512 3.12737 D71 -0.00651 -0.00002 0.00000 -0.00452 -0.00452 -0.01102 D72 0.46243 -0.00002 0.00000 -0.00872 -0.00872 0.45371 D73 -2.67656 -0.00002 0.00000 -0.00812 -0.00812 -2.68468 D74 -0.01098 0.00001 0.00000 0.01916 0.01915 0.00818 D75 2.15362 0.00002 0.00000 0.02072 0.02072 2.17434 D76 -2.10068 0.00003 0.00000 0.02143 0.02143 -2.07925 D77 -2.17741 0.00004 0.00000 0.02063 0.02064 -2.15678 D78 -0.01281 0.00004 0.00000 0.02220 0.02220 0.00938 D79 2.01607 0.00005 0.00000 0.02291 0.02291 2.03899 D80 2.07611 0.00002 0.00000 0.02099 0.02099 2.09710 D81 -2.04247 0.00002 0.00000 0.02256 0.02255 -2.01992 D82 -0.01359 0.00003 0.00000 0.02327 0.02327 0.00968 D83 -0.01658 -0.00001 0.00000 0.00171 0.00172 -0.01486 D84 3.12244 0.00000 0.00000 0.00257 0.00258 3.12503 D85 0.01435 0.00002 0.00000 0.00165 0.00164 0.01599 D86 -3.12518 0.00001 0.00000 0.00213 0.00211 -3.12307 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.044571 0.001800 NO RMS Displacement 0.011929 0.001200 NO Predicted change in Energy=-7.867432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852097 -0.669379 -0.167025 2 6 0 0.486917 -0.927654 0.122188 3 6 0 -0.376864 1.638254 0.253617 4 6 0 -1.297857 0.652494 -0.098131 5 1 0 -1.496847 -1.452069 -0.591991 6 1 0 -2.297719 0.922563 -0.467194 7 6 0 1.179606 0.083587 -1.668054 8 1 0 0.744810 -0.713549 -2.275748 9 6 0 0.724762 1.416282 -1.604468 10 1 0 -0.125012 1.832456 -2.150674 11 1 0 -0.631211 2.705277 0.145567 12 1 0 0.923742 -1.916439 -0.093189 13 6 0 0.706155 1.323731 1.227807 14 1 0 1.572709 2.025259 1.084903 15 1 0 0.300194 1.529058 2.257969 16 6 0 1.186792 -0.118580 1.158226 17 1 0 2.297775 -0.146572 0.989953 18 1 0 1.005130 -0.617418 2.151485 19 6 0 2.641581 0.109402 -1.391736 20 6 0 1.906507 2.264881 -1.291425 21 8 0 2.090372 3.461623 -1.137201 22 8 0 3.521122 -0.734665 -1.330345 23 8 0 3.042158 1.440423 -1.157489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394025 0.000000 3 C 2.393315 2.710586 0.000000 4 C 1.396708 2.393913 1.394158 0.000000 5 H 1.099502 2.172644 3.394041 2.170871 0.000000 6 H 2.171222 3.394830 2.172893 1.099486 2.509153 7 C 2.635879 2.169652 2.921028 2.987663 3.267958 8 H 2.645520 2.421249 3.631366 3.283379 2.899220 9 C 2.983740 2.920949 2.171481 2.635035 3.766708 10 H 3.274552 3.627473 2.425233 2.642122 3.885811 11 H 3.396293 3.801177 1.102227 2.172033 4.310087 12 H 2.171224 1.102225 3.801013 3.396313 2.514695 13 C 2.888977 2.517775 1.490269 2.494941 3.983710 14 H 3.835111 3.290207 2.154448 3.394732 4.932136 15 H 3.470086 3.260653 2.118434 2.978815 4.498750 16 C 2.493338 1.489228 2.519883 2.889025 3.470356 17 H 3.396117 2.154602 3.298710 3.840702 4.313470 18 H 2.971107 2.117271 3.255744 3.460808 3.805679 19 C 3.783147 2.830199 3.762391 4.181810 4.494927 20 C 4.181394 3.769061 2.827296 3.780435 5.088000 21 O 5.163771 4.839719 3.368427 4.522274 6.108172 22 O 4.525773 3.369496 4.830526 5.163828 5.122485 23 O 4.538447 3.711418 3.704062 4.536386 5.411919 6 7 8 9 10 6 H 0.000000 7 C 3.773291 0.000000 8 H 3.899322 1.092596 0.000000 9 C 3.266885 1.409610 2.233203 0.000000 10 H 2.895283 2.234612 2.693394 1.092547 0.000000 11 H 2.516106 3.666270 4.409600 2.561795 2.508142 12 H 4.310177 2.558470 2.498505 3.664776 4.403106 13 C 3.472351 3.185611 4.053011 2.833847 3.516215 14 H 4.313370 3.391665 4.413667 2.884889 3.659014 15 H 3.813595 4.275091 5.077555 3.887338 4.439480 16 C 3.983439 2.833510 3.513049 3.194018 4.059087 17 H 4.938105 2.892797 3.660323 3.412902 4.432830 18 H 4.487520 3.887251 4.435921 4.280388 5.078156 19 C 5.090451 1.488083 2.248659 2.329675 3.346482 20 C 4.489620 2.329867 3.345067 1.488166 2.247747 21 O 5.113812 3.538704 4.531985 2.503328 2.930740 22 O 6.111493 2.503254 2.932941 3.538551 4.534020 23 O 5.409156 2.360250 3.341842 2.360232 3.342315 11 12 13 14 15 11 H 0.000000 12 H 4.882125 0.000000 13 C 2.206459 3.505863 0.000000 14 H 2.490390 4.164858 1.124046 0.000000 15 H 2.590994 4.217607 1.126143 1.800443 0.000000 16 C 3.507818 2.206248 1.521879 2.179531 2.170301 17 H 4.174325 2.488693 2.179820 2.291634 2.899298 18 H 4.212081 2.594733 2.170398 2.905768 2.261777 19 C 4.451184 2.956557 3.475985 3.308585 4.562660 20 C 2.949392 4.459265 2.945019 2.411592 3.964830 21 O 3.102349 5.601298 3.475615 2.696082 4.297293 22 O 5.590473 3.110230 4.324948 4.152940 5.326802 23 O 4.097738 4.109617 3.340683 2.744018 4.380820 16 17 18 19 20 16 C 0.000000 17 H 1.124002 0.000000 18 H 1.126234 1.800495 0.000000 19 C 2.944603 2.419951 3.969968 0.000000 20 C 3.492803 3.342586 4.579712 2.279581 0.000000 21 O 4.347792 4.193670 5.350867 3.406759 1.220566 22 O 3.467224 2.688162 4.297336 1.220577 3.406725 23 O 3.351926 2.772033 4.396988 1.409593 1.409742 21 22 23 21 O 0.000000 22 O 4.437700 0.000000 23 O 2.234179 2.233896 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 2.309838 0.684027 -0.668377 2 6 0 1.377814 1.351758 0.124575 3 6 0 1.363546 -1.358722 0.143819 4 6 0 2.303645 -0.712627 -0.657712 5 1 0 2.920724 1.231694 -1.400349 6 1 0 2.910126 -1.277357 -1.380298 7 6 0 -0.290154 0.702086 -1.101475 8 1 0 0.069155 1.339959 -1.912511 9 6 0 -0.294291 -0.707515 -1.098292 10 1 0 0.063534 -1.353414 -1.903545 11 1 0 1.199240 -2.444460 0.048523 12 1 0 1.224831 2.437459 0.011660 13 6 0 0.958521 -0.751716 1.443204 14 1 0 -0.057384 -1.125242 1.746346 15 1 0 1.678119 -1.123650 2.225536 16 6 0 0.972531 0.770072 1.434227 17 1 0 -0.033219 1.166261 1.742255 18 1 0 1.706507 1.137858 2.205211 19 6 0 -1.420958 1.142223 -0.240109 20 6 0 -1.429224 -1.137341 -0.237006 21 8 0 -1.894124 -2.214292 0.100377 22 8 0 -1.876872 2.223373 0.096146 23 8 0 -2.077659 0.005597 0.273483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202411 0.8809288 0.6754476 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 470.5745625591 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) = -0.504161401572E-01 A.U. after 14 cycles Convg = 0.4800D-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 -0.000394874 -0.000183756 -0.000098781 2 6 0.000063503 -0.000462235 -0.000109276 3 6 0.000211480 -0.000015307 0.000329663 4 6 0.000027929 0.000144034 -0.000022454 5 1 -0.000003265 -0.000016904 -0.000019126 6 1 0.000003779 -0.000002505 -0.000003725 7 6 -0.000173643 -0.000237337 -0.000273640 8 1 0.000075448 -0.000097533 -0.000005241 9 6 0.000000758 0.000517049 0.000012032 10 1 -0.000040340 -0.000068699 0.000000317 11 1 0.000043327 0.000004584 -0.000006711 12 1 0.000097799 -0.000039328 0.000067793 13 6 -0.000247570 0.000335966 -0.000127907 14 1 -0.000006404 0.000021829 0.000073135 15 1 -0.000000257 -0.000028945 -0.000007568 16 6 0.000118496 0.000120191 0.000183485 17 1 -0.000006543 0.000002523 -0.000054105 18 1 0.000030190 0.000040597 0.000024065 19 6 0.000199587 -0.000122325 0.000080788 20 6 0.000095386 0.000078623 -0.000003016 21 8 -0.000000481 -0.000110215 -0.000003159 22 8 -0.000053364 0.000052225 -0.000050329 23 8 -0.000040938 0.000067469 0.000013758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517049 RMS 0.000144582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392706 RMS 0.000074551 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 10 18 22 23 28 29 35 36 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 --- -0.09339 0.00174 0.00401 0.00659 0.00924 Eigenvalues --- 0.01167 0.01208 0.01308 0.01791 0.02006 Eigenvalues --- 0.02407 0.02482 0.02914 0.02980 0.03059 Eigenvalues --- 0.03425 0.03489 0.03661 0.03802 0.03851 Eigenvalues --- 0.03877 0.04179 0.04296 0.04856 0.05621 Eigenvalues --- 0.06273 0.06377 0.06569 0.07046 0.08161 Eigenvalues --- 0.09513 0.10518 0.10978 0.11089 0.11725 Eigenvalues --- 0.12941 0.13735 0.15538 0.16534 0.22295 Eigenvalues --- 0.25030 0.27052 0.30295 0.32758 0.33156 Eigenvalues --- 0.34321 0.36050 0.39381 0.39715 0.39722 Eigenvalues --- 0.39878 0.40398 0.40589 0.40828 0.40952 Eigenvalues --- 0.43981 0.44745 0.48539 0.50949 0.55024 Eigenvalues --- 0.83198 0.96599 0.97602 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 0.62933 0.56775 0.12629 -0.12254 0.11867 D6 D58 D46 D3 D33 1 -0.11578 -0.11450 -0.11253 -0.11060 0.10739 RFO step: Lambda0=8.395373849D-08 Lambda=-7.83211399D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00462640 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 0.00033 0.00000 0.00079 0.00079 2.63511 R2 2.63940 0.00023 0.00000 0.00008 0.00008 2.63948 R3 2.07776 0.00002 0.00000 -0.00002 -0.00002 2.07773 R4 4.10005 0.00015 0.00000 0.00109 0.00109 4.10114 R5 2.08290 0.00006 0.00000 0.00004 0.00004 2.08294 R6 2.81423 0.00037 0.00000 0.00121 0.00121 2.81545 R7 2.63458 0.00015 0.00000 0.00035 0.00036 2.63493 R8 4.10351 0.00010 0.00000 -0.00192 -0.00192 4.10159 R9 2.08291 0.00000 0.00000 0.00006 0.00006 2.08297 R10 2.81620 -0.00025 0.00000 -0.00113 -0.00113 2.81507 R11 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R12 2.06471 0.00004 0.00000 -0.00002 -0.00002 2.06469 R13 2.66378 0.00039 0.00000 0.00114 0.00114 2.66491 R14 2.81207 0.00013 0.00000 0.00034 0.00034 2.81241 R15 2.06461 0.00001 0.00000 0.00005 0.00005 2.06467 R16 2.81223 0.00004 0.00000 -0.00002 -0.00002 2.81221 R17 2.12414 0.00000 0.00000 -0.00005 -0.00005 2.12409 R18 2.12810 -0.00001 0.00000 0.00005 0.00005 2.12815 R19 2.87593 0.00019 0.00000 0.00042 0.00042 2.87635 R20 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R21 2.12827 0.00000 0.00000 -0.00015 -0.00015 2.12813 R22 2.30656 -0.00008 0.00000 -0.00009 -0.00009 2.30647 R23 2.66374 0.00006 0.00000 0.00009 0.00009 2.66384 R24 2.30654 -0.00011 0.00000 -0.00006 -0.00006 2.30647 R25 2.66403 -0.00001 0.00000 -0.00022 -0.00022 2.66380 A1 2.06198 -0.00016 0.00000 -0.00059 -0.00060 2.06138 A2 2.10780 0.00007 0.00000 0.00002 0.00002 2.10782 A3 2.10091 0.00010 0.00000 0.00044 0.00044 2.10135 A4 1.61994 0.00001 0.00000 -0.00126 -0.00126 1.61868 A5 2.10173 0.00007 0.00000 0.00127 0.00127 2.10300 A6 2.08873 -0.00008 0.00000 0.00010 0.00009 2.08883 A7 1.70152 0.00002 0.00000 0.00126 0.00126 1.70279 A8 1.74241 -0.00005 0.00000 -0.00043 -0.00043 1.74199 A9 2.02312 0.00002 0.00000 -0.00115 -0.00115 2.02197 A10 1.61778 -0.00006 0.00000 0.00045 0.00045 1.61824 A11 2.10286 0.00000 0.00000 0.00016 0.00016 2.10301 A12 2.08953 0.00006 0.00000 -0.00027 -0.00027 2.08926 A13 1.70333 -0.00001 0.00000 -0.00087 -0.00087 1.70246 A14 1.74071 0.00007 0.00000 0.00132 0.00131 1.74203 A15 2.02205 -0.00006 0.00000 -0.00024 -0.00024 2.02181 A16 2.06098 0.00014 0.00000 0.00065 0.00065 2.06164 A17 2.10151 -0.00007 0.00000 -0.00027 -0.00027 2.10124 A18 2.10803 -0.00006 0.00000 -0.00029 -0.00029 2.10775 A19 1.56263 -0.00002 0.00000 0.00163 0.00163 1.56426 A20 1.87592 -0.00003 0.00000 -0.00065 -0.00066 1.87527 A21 1.74014 0.00005 0.00000 -0.00192 -0.00192 1.73821 A22 2.19747 0.00011 0.00000 0.00164 0.00165 2.19911 A23 2.10238 -0.00003 0.00000 -0.00116 -0.00116 2.10122 A24 1.86736 -0.00008 0.00000 -0.00021 -0.00021 1.86715 A25 1.87438 0.00001 0.00000 0.00065 0.00064 1.87502 A26 1.56506 0.00000 0.00000 -0.00081 -0.00081 1.56425 A27 1.73612 0.00000 0.00000 0.00161 0.00162 1.73774 A28 2.20007 -0.00003 0.00000 -0.00143 -0.00143 2.19864 A29 1.86750 -0.00002 0.00000 -0.00019 -0.00019 1.86731 A30 2.10086 0.00005 0.00000 0.00105 0.00105 2.10192 A31 1.92349 0.00000 0.00000 0.00071 0.00071 1.92420 A32 1.87290 0.00002 0.00000 0.00024 0.00025 1.87315 A33 1.98192 0.00000 0.00000 -0.00079 -0.00080 1.98112 A34 1.85502 -0.00001 0.00000 -0.00009 -0.00009 1.85493 A35 1.92005 0.00001 0.00000 0.00036 0.00037 1.92041 A36 1.90548 -0.00002 0.00000 -0.00041 -0.00041 1.90507 A37 1.98042 0.00007 0.00000 0.00094 0.00093 1.98135 A38 1.92499 -0.00003 0.00000 -0.00095 -0.00095 1.92404 A39 1.87246 0.00001 0.00000 0.00050 0.00050 1.87296 A40 1.92049 -0.00002 0.00000 -0.00017 -0.00016 1.92032 A41 1.90552 -0.00004 0.00000 -0.00046 -0.00046 1.90506 A42 1.85504 0.00002 0.00000 0.00011 0.00011 1.85515 A43 2.35364 -0.00001 0.00000 -0.00011 -0.00011 2.35352 A44 1.90332 -0.00001 0.00000 -0.00001 -0.00001 1.90331 A45 2.02623 0.00001 0.00000 0.00012 0.00012 2.02635 A46 2.35365 0.00001 0.00000 -0.00006 -0.00006 2.35358 A47 1.90308 0.00002 0.00000 0.00024 0.00024 1.90331 A48 2.02646 -0.00003 0.00000 -0.00017 -0.00017 2.02629 A49 1.88338 0.00009 0.00000 0.00016 0.00016 1.88353 D1 -1.19688 0.00000 0.00000 0.00062 0.00062 -1.19627 D2 -2.94890 -0.00004 0.00000 -0.00030 -0.00029 -2.94919 D3 0.60067 -0.00006 0.00000 -0.00062 -0.00062 0.60005 D4 1.77609 0.00001 0.00000 -0.00024 -0.00024 1.77586 D5 0.02408 -0.00004 0.00000 -0.00115 -0.00115 0.02293 D6 -2.70954 -0.00006 0.00000 -0.00147 -0.00147 -2.71101 D7 0.00209 -0.00004 0.00000 -0.00231 -0.00231 -0.00023 D8 2.97470 -0.00002 0.00000 -0.00169 -0.00169 2.97301 D9 -2.97158 -0.00004 0.00000 -0.00142 -0.00142 -2.97300 D10 0.00103 -0.00002 0.00000 -0.00080 -0.00080 0.00023 D11 -1.19983 -0.00007 0.00000 0.00340 0.00340 -1.19644 D12 1.02993 0.00004 0.00000 0.00565 0.00565 1.03558 D13 2.97402 -0.00003 0.00000 0.00444 0.00444 2.97846 D14 0.91522 0.00000 0.00000 0.00463 0.00463 0.91985 D15 -3.13820 0.00011 0.00000 0.00688 0.00688 -3.13132 D16 -1.19411 0.00004 0.00000 0.00568 0.00568 -1.18844 D17 2.97551 0.00002 0.00000 0.00366 0.00366 2.97917 D18 -1.07791 0.00013 0.00000 0.00591 0.00591 -1.07200 D19 0.86618 0.00006 0.00000 0.00471 0.00471 0.87088 D20 -0.57999 0.00003 0.00000 0.00543 0.00543 -0.57456 D21 -2.74371 0.00002 0.00000 0.00569 0.00570 -2.73801 D22 1.52619 0.00002 0.00000 0.00578 0.00578 1.53197 D23 1.14759 -0.00001 0.00000 0.00371 0.00371 1.15130 D24 -1.01612 -0.00001 0.00000 0.00397 0.00397 -1.01215 D25 -3.02942 -0.00002 0.00000 0.00406 0.00406 -3.02536 D26 2.95181 -0.00001 0.00000 0.00459 0.00459 2.95641 D27 0.78810 -0.00001 0.00000 0.00485 0.00485 0.79295 D28 -1.22519 -0.00001 0.00000 0.00494 0.00494 -1.22025 D29 1.19556 0.00005 0.00000 0.00114 0.00114 1.19670 D30 -1.77639 0.00003 0.00000 0.00051 0.00051 -1.77588 D31 2.94856 0.00000 0.00000 0.00042 0.00042 2.94898 D32 -0.02339 -0.00002 0.00000 -0.00020 -0.00020 -0.02360 D33 -0.59887 -0.00001 0.00000 -0.00062 -0.00061 -0.59948 D34 2.71236 -0.00004 0.00000 -0.00124 -0.00124 2.71112 D35 -1.04218 -0.00001 0.00000 0.00537 0.00537 -1.03681 D36 1.19097 -0.00004 0.00000 0.00367 0.00367 1.19464 D37 -2.98434 0.00001 0.00000 0.00474 0.00474 -2.97960 D38 3.12496 0.00000 0.00000 0.00525 0.00525 3.13021 D39 -0.92508 -0.00003 0.00000 0.00355 0.00355 -0.92153 D40 1.18280 0.00002 0.00000 0.00462 0.00461 1.18742 D41 1.06572 0.00005 0.00000 0.00541 0.00540 1.07113 D42 -2.98431 0.00002 0.00000 0.00371 0.00370 -2.98061 D43 -0.87643 0.00007 0.00000 0.00477 0.00477 -0.87166 D44 2.73094 0.00001 0.00000 0.00589 0.00589 2.73683 D45 -1.53951 0.00001 0.00000 0.00629 0.00629 -1.53322 D46 0.56786 0.00000 0.00000 0.00545 0.00545 0.57331 D47 1.00672 0.00002 0.00000 0.00463 0.00463 1.01135 D48 3.01945 0.00001 0.00000 0.00503 0.00503 3.02448 D49 -1.15637 0.00001 0.00000 0.00419 0.00419 -1.15217 D50 -0.79834 0.00002 0.00000 0.00499 0.00499 -0.79335 D51 1.21439 0.00001 0.00000 0.00539 0.00539 1.21978 D52 -2.96143 0.00000 0.00000 0.00455 0.00455 -2.95688 D53 0.00691 0.00003 0.00000 -0.00620 -0.00620 0.00071 D54 -1.78634 0.00003 0.00000 -0.00495 -0.00495 -1.79129 D55 1.85745 0.00003 0.00000 -0.00420 -0.00420 1.85325 D56 1.79693 0.00003 0.00000 -0.00377 -0.00377 1.79316 D57 0.00368 0.00003 0.00000 -0.00252 -0.00252 0.00116 D58 -2.63571 0.00003 0.00000 -0.00177 -0.00177 -2.63749 D59 -1.84873 0.00002 0.00000 -0.00368 -0.00368 -1.85241 D60 2.64121 0.00001 0.00000 -0.00243 -0.00243 2.63878 D61 0.00181 0.00002 0.00000 -0.00168 -0.00168 0.00014 D62 1.20090 0.00003 0.00000 0.00482 0.00482 1.20573 D63 -1.94285 0.00002 0.00000 0.00369 0.00369 -1.93915 D64 -0.46095 0.00004 0.00000 0.00433 0.00432 -0.45663 D65 2.67848 0.00003 0.00000 0.00320 0.00320 2.68168 D66 -3.13147 0.00000 0.00000 0.00329 0.00328 -3.12819 D67 0.00796 -0.00001 0.00000 0.00216 0.00215 0.01011 D68 -1.20824 0.00000 0.00000 0.00228 0.00228 -1.20596 D69 1.93655 0.00000 0.00000 0.00196 0.00196 1.93851 D70 3.12737 -0.00001 0.00000 0.00100 0.00100 3.12837 D71 -0.01102 -0.00001 0.00000 0.00068 0.00068 -0.01034 D72 0.45371 0.00002 0.00000 0.00253 0.00253 0.45624 D73 -2.68468 0.00002 0.00000 0.00221 0.00221 -2.68247 D74 0.00818 -0.00002 0.00000 -0.00742 -0.00742 0.00076 D75 2.17434 -0.00003 0.00000 -0.00810 -0.00811 2.16623 D76 -2.07925 -0.00004 0.00000 -0.00833 -0.00833 -2.08758 D77 -2.15678 -0.00002 0.00000 -0.00805 -0.00805 -2.16482 D78 0.00938 -0.00003 0.00000 -0.00874 -0.00874 0.00065 D79 2.03899 -0.00005 0.00000 -0.00897 -0.00897 2.03002 D80 2.09710 0.00000 0.00000 -0.00791 -0.00791 2.08920 D81 -2.01992 -0.00001 0.00000 -0.00859 -0.00860 -2.02852 D82 0.00968 -0.00002 0.00000 -0.00882 -0.00882 0.00086 D83 -0.01486 0.00001 0.00000 -0.00173 -0.00172 -0.01659 D84 3.12503 0.00000 0.00000 -0.00262 -0.00262 3.12241 D85 0.01599 0.00000 0.00000 0.00068 0.00068 0.01667 D86 -3.12307 0.00000 0.00000 0.00042 0.00042 -3.12265 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.018517 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-3.881256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851333 -0.670630 -0.166245 2 6 0 0.488430 -0.927018 0.123184 3 6 0 -0.378228 1.638435 0.252721 4 6 0 -1.297700 0.651199 -0.099609 5 1 0 -1.495191 -1.454571 -0.590226 6 1 0 -2.297265 0.920127 -0.470343 7 6 0 1.177226 0.083403 -1.669721 8 1 0 0.740478 -0.712609 -2.277472 9 6 0 0.725848 1.417751 -1.602875 10 1 0 -0.122712 1.836342 -2.149177 11 1 0 -0.633413 2.705149 0.143287 12 1 0 0.927394 -1.915437 -0.089620 13 6 0 0.702184 1.326165 1.229609 14 1 0 1.566471 2.031581 1.092439 15 1 0 0.291635 1.526317 2.259001 16 6 0 1.188392 -0.114376 1.157293 17 1 0 2.298761 -0.137634 0.984212 18 1 0 1.013059 -0.613829 2.151290 19 6 0 2.639894 0.105129 -1.395743 20 6 0 1.910099 2.262119 -1.287909 21 8 0 2.097241 3.457833 -1.129969 22 8 0 3.517847 -0.740922 -1.340144 23 8 0 3.043608 1.434443 -1.156937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394442 0.000000 3 C 2.393980 2.710982 0.000000 4 C 1.396752 2.393881 1.394346 0.000000 5 H 1.099489 2.173021 3.394827 2.171168 0.000000 6 H 2.171107 3.394748 2.172899 1.099497 2.509359 7 C 2.635158 2.170231 2.921189 2.985449 3.266877 8 H 2.644410 2.423355 3.630535 3.279822 2.897503 9 C 2.985422 2.921231 2.170465 2.634798 3.769444 10 H 3.278387 3.629501 2.423545 2.643084 3.891546 11 H 3.396938 3.801522 1.102259 2.172323 4.310913 12 H 2.172391 1.102246 3.801559 3.396875 2.516332 13 C 2.889466 2.519266 1.489669 2.494382 3.984062 14 H 3.838230 3.294683 2.154424 3.395572 4.935422 15 H 3.466233 3.258726 2.118123 2.975712 4.494055 16 C 2.494323 1.489871 2.518907 2.889042 3.471537 17 H 3.395693 2.154482 3.294810 3.838159 4.313613 18 H 2.974921 2.118145 3.257751 3.465033 3.809735 19 C 3.781816 2.828651 3.765305 4.181244 4.492266 20 C 4.181466 3.766022 2.828244 3.781150 5.088865 21 O 5.164016 4.835865 3.368974 4.523767 6.109714 22 O 4.524678 3.369470 4.835075 5.163954 5.118810 23 O 4.536890 3.707309 3.706441 4.536339 5.410015 6 7 8 9 10 6 H 0.000000 7 C 3.769709 0.000000 8 H 3.893511 1.092587 0.000000 9 C 3.266416 1.410211 2.234666 0.000000 10 H 2.895965 2.234393 2.694199 1.092575 0.000000 11 H 2.516197 3.665919 4.407802 2.560091 2.504203 12 H 4.310893 2.560175 2.503683 3.666156 4.406851 13 C 3.471512 3.190021 4.056807 2.834063 3.515243 14 H 4.313475 3.402416 4.423703 2.889316 3.660537 15 H 3.810404 4.277982 5.078763 3.887726 4.438450 16 C 3.983616 2.833946 3.515128 3.190593 4.056728 17 H 4.935387 2.889647 3.660250 3.403865 4.424731 18 H 4.492686 3.887571 4.438242 4.278267 5.078124 19 C 5.088823 1.488265 2.248093 2.330118 3.346155 20 C 4.491243 2.330169 3.346081 1.488157 2.248420 21 O 5.117298 3.539003 4.533228 2.503256 2.931930 22 O 6.109923 2.503325 2.931409 3.538947 4.533265 23 O 5.409330 2.360431 3.342131 2.360328 3.342401 11 12 13 14 15 11 H 0.000000 12 H 4.882640 0.000000 13 C 2.205791 3.507002 0.000000 14 H 2.488789 4.169488 1.124019 0.000000 15 H 2.592606 4.214959 1.126170 1.800380 0.000000 16 C 3.506694 2.206067 1.522099 2.179973 2.170209 17 H 4.169678 2.488844 2.179905 2.292042 2.902133 18 H 4.214091 2.592913 2.170189 2.902693 2.261035 19 C 4.454577 2.953184 3.483981 3.324831 4.570695 20 C 2.951957 4.455735 2.944990 2.416047 3.967543 21 O 3.105508 5.596686 3.472434 2.693512 4.298382 22 O 5.595437 3.107046 4.336408 4.172780 5.338788 23 O 4.101921 4.103562 3.345084 2.756483 4.387531 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126155 1.800517 0.000000 19 C 2.945002 2.416504 3.967989 0.000000 20 C 3.485341 3.327523 4.572073 2.279657 0.000000 21 O 4.338001 4.175855 5.340464 3.406719 1.220533 22 O 3.472191 2.693094 4.298863 1.220530 3.406733 23 O 3.346092 2.758758 4.388954 1.409642 1.409625 21 22 23 21 O 0.000000 22 O 4.437549 0.000000 23 O 2.233930 2.233983 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 2.306945 0.697263 -0.663924 2 6 0 1.371168 1.355280 0.133448 3 6 0 1.369853 -1.355701 0.135037 4 6 0 2.306076 -0.699489 -0.663131 5 1 0 2.915506 1.252826 -1.391852 6 1 0 2.914158 -1.256532 -1.390340 7 6 0 -0.291869 0.705049 -1.100006 8 1 0 0.065973 1.347101 -1.908377 9 6 0 -0.292259 -0.705162 -1.099912 10 1 0 0.066283 -1.347098 -1.908049 11 1 0 1.210226 -2.441485 0.032245 12 1 0 1.212860 2.441153 0.029696 13 6 0 0.965197 -0.760521 1.439310 14 1 0 -0.045941 -1.144547 1.745157 15 1 0 1.691611 -1.130258 2.216406 16 6 0 0.966484 0.761577 1.438616 17 1 0 -0.043839 1.147494 1.744776 18 1 0 1.694180 1.130775 2.214746 19 6 0 -1.424671 1.140044 -0.238338 20 6 0 -1.425282 -1.139613 -0.238446 21 8 0 -1.886568 -2.218439 0.097779 22 8 0 -1.885495 2.219109 0.097747 23 8 0 -2.076795 0.000356 0.274433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200292 0.8809130 0.6754595 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 470.5629125373 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) = -0.504197209685E-01 A.U. after 13 cycles Convg = 0.4703D-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 0.000069149 0.000003824 -0.000026648 2 6 -0.000014862 0.000066103 0.000060077 3 6 -0.000003783 0.000066823 -0.000042630 4 6 -0.000058933 -0.000027360 0.000013916 5 1 -0.000000369 0.000003651 0.000011292 6 1 0.000001978 0.000000220 0.000000170 7 6 0.000053641 0.000066179 0.000044056 8 1 -0.000024918 0.000026649 0.000002416 9 6 0.000004288 -0.000119517 0.000015726 10 1 0.000023769 0.000015489 -0.000011820 11 1 -0.000029743 -0.000004953 -0.000010750 12 1 -0.000012385 0.000005778 -0.000011486 13 6 0.000037302 -0.000064460 0.000032721 14 1 0.000006569 -0.000007050 -0.000004121 15 1 -0.000008597 0.000002248 -0.000003397 16 6 0.000000419 -0.000027858 -0.000047053 17 1 -0.000003642 0.000003945 0.000005203 18 1 0.000006027 -0.000008102 -0.000000606 19 6 -0.000041431 0.000025324 -0.000028354 20 6 -0.000012722 -0.000018240 -0.000004740 21 8 -0.000002932 0.000013800 0.000004909 22 8 0.000002259 -0.000001441 0.000017669 23 8 0.000008918 -0.000021051 -0.000016551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119517 RMS 0.000031143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085976 RMS 0.000014325 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 10 18 22 23 28 29 35 36 37 38 39 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 --- -0.09376 0.00095 0.00372 0.00700 0.00911 Eigenvalues --- 0.01178 0.01220 0.01311 0.01789 0.02023 Eigenvalues --- 0.02402 0.02498 0.02966 0.02983 0.03066 Eigenvalues --- 0.03431 0.03490 0.03653 0.03799 0.03850 Eigenvalues --- 0.03886 0.04185 0.04293 0.04859 0.05636 Eigenvalues --- 0.06280 0.06380 0.06564 0.07041 0.08175 Eigenvalues --- 0.09560 0.10523 0.10973 0.11099 0.11728 Eigenvalues --- 0.12953 0.13751 0.15571 0.16540 0.22299 Eigenvalues --- 0.25031 0.27090 0.30343 0.32877 0.33156 Eigenvalues --- 0.34366 0.36089 0.39410 0.39716 0.39722 Eigenvalues --- 0.39880 0.40399 0.40592 0.40828 0.40956 Eigenvalues --- 0.43982 0.44774 0.48647 0.51152 0.55109 Eigenvalues --- 0.83268 0.96599 0.97616 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 0.62895 0.56694 0.12691 -0.12189 0.11862 D6 D58 D46 D3 D33 1 -0.11624 -0.11466 -0.11309 -0.11189 0.10739 RFO step: Lambda0=1.592467824D-11 Lambda=-6.16141337D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200095 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 -0.00004 0.00000 -0.00025 -0.00025 2.63487 R2 2.63948 -0.00001 0.00000 -0.00001 -0.00001 2.63947 R3 2.07773 -0.00001 0.00000 0.00001 0.00001 2.07774 R4 4.10114 -0.00001 0.00000 0.00073 0.00073 4.10187 R5 2.08294 -0.00001 0.00000 0.00000 0.00000 2.08295 R6 2.81545 -0.00006 0.00000 -0.00046 -0.00046 2.81498 R7 2.63493 0.00002 0.00000 0.00018 0.00018 2.63511 R8 4.10159 0.00000 0.00000 -0.00026 -0.00026 4.10132 R9 2.08297 0.00000 0.00000 -0.00005 -0.00005 2.08291 R10 2.81507 0.00006 0.00000 0.00037 0.00037 2.81544 R11 2.07775 0.00000 0.00000 -0.00004 -0.00004 2.07771 R12 2.06469 -0.00001 0.00000 -0.00005 -0.00005 2.06464 R13 2.66491 -0.00009 0.00000 -0.00042 -0.00042 2.66450 R14 2.81241 -0.00004 0.00000 -0.00038 -0.00038 2.81203 R15 2.06467 -0.00001 0.00000 0.00003 0.00003 2.06470 R16 2.81221 -0.00001 0.00000 0.00015 0.00015 2.81236 R17 2.12409 0.00000 0.00000 -0.00003 -0.00003 2.12406 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87635 -0.00002 0.00000 -0.00007 -0.00007 2.87628 R20 2.12409 0.00000 0.00000 0.00003 0.00003 2.12411 R21 2.12813 0.00000 0.00000 0.00002 0.00002 2.12814 R22 2.30647 0.00000 0.00000 0.00002 0.00002 2.30649 R23 2.66384 -0.00002 0.00000 -0.00004 -0.00004 2.66379 R24 2.30647 0.00001 0.00000 0.00001 0.00001 2.30649 R25 2.66380 0.00000 0.00000 0.00005 0.00005 2.66385 A1 2.06138 0.00003 0.00000 0.00028 0.00027 2.06166 A2 2.10782 -0.00001 0.00000 -0.00005 -0.00005 2.10777 A3 2.10135 -0.00002 0.00000 -0.00016 -0.00016 2.10119 A4 1.61868 0.00000 0.00000 -0.00041 -0.00041 1.61827 A5 2.10300 -0.00002 0.00000 -0.00043 -0.00043 2.10257 A6 2.08883 0.00002 0.00000 0.00053 0.00053 2.08936 A7 1.70279 0.00000 0.00000 -0.00018 -0.00018 1.70261 A8 1.74199 0.00000 0.00000 -0.00019 -0.00019 1.74179 A9 2.02197 -0.00001 0.00000 0.00021 0.00021 2.02218 A10 1.61824 0.00001 0.00000 0.00083 0.00083 1.61907 A11 2.10301 -0.00001 0.00000 -0.00044 -0.00044 2.10257 A12 2.08926 -0.00002 0.00000 -0.00069 -0.00069 2.08858 A13 1.70246 0.00001 0.00000 0.00021 0.00021 1.70267 A14 1.74203 -0.00002 0.00000 -0.00027 -0.00027 1.74176 A15 2.02181 0.00003 0.00000 0.00079 0.00079 2.02260 A16 2.06164 -0.00003 0.00000 -0.00023 -0.00023 2.06141 A17 2.10124 0.00002 0.00000 0.00009 0.00009 2.10133 A18 2.10775 0.00001 0.00000 0.00010 0.00010 2.10784 A19 1.56426 0.00000 0.00000 0.00013 0.00013 1.56439 A20 1.87527 0.00001 0.00000 -0.00039 -0.00039 1.87488 A21 1.73821 -0.00001 0.00000 -0.00054 -0.00054 1.73767 A22 2.19911 -0.00002 0.00000 -0.00070 -0.00070 2.19841 A23 2.10122 0.00001 0.00000 0.00084 0.00084 2.10206 A24 1.86715 0.00001 0.00000 0.00028 0.00028 1.86743 A25 1.87502 0.00000 0.00000 0.00048 0.00048 1.87549 A26 1.56425 0.00000 0.00000 -0.00035 -0.00035 1.56389 A27 1.73774 0.00000 0.00000 0.00104 0.00104 1.73878 A28 2.19864 0.00001 0.00000 0.00036 0.00036 2.19900 A29 1.86731 0.00000 0.00000 -0.00013 -0.00013 1.86718 A30 2.10192 -0.00001 0.00000 -0.00080 -0.00080 2.10112 A31 1.92420 0.00000 0.00000 0.00001 0.00001 1.92421 A32 1.87315 -0.00001 0.00000 -0.00043 -0.00042 1.87272 A33 1.98112 0.00001 0.00000 0.00024 0.00024 1.98137 A34 1.85493 0.00000 0.00000 0.00028 0.00028 1.85521 A35 1.92041 -0.00001 0.00000 -0.00025 -0.00025 1.92016 A36 1.90507 0.00001 0.00000 0.00015 0.00015 1.90522 A37 1.98135 -0.00001 0.00000 -0.00018 -0.00018 1.98118 A38 1.92404 0.00001 0.00000 0.00016 0.00016 1.92420 A39 1.87296 0.00000 0.00000 0.00016 0.00016 1.87312 A40 1.92032 0.00000 0.00000 -0.00012 -0.00012 1.92020 A41 1.90506 0.00001 0.00000 0.00023 0.00023 1.90529 A42 1.85515 0.00000 0.00000 -0.00026 -0.00026 1.85489 A43 2.35352 0.00000 0.00000 0.00012 0.00012 2.35365 A44 1.90331 0.00001 0.00000 -0.00004 -0.00004 1.90327 A45 2.02635 -0.00001 0.00000 -0.00008 -0.00008 2.02627 A46 2.35358 0.00000 0.00000 0.00001 0.00001 2.35359 A47 1.90331 0.00000 0.00000 -0.00005 -0.00005 1.90327 A48 2.02629 0.00001 0.00000 0.00004 0.00004 2.02633 A49 1.88353 -0.00002 0.00000 -0.00005 -0.00005 1.88349 D1 -1.19627 0.00000 0.00000 -0.00028 -0.00028 -1.19655 D2 -2.94919 0.00001 0.00000 0.00025 0.00025 -2.94894 D3 0.60005 0.00001 0.00000 -0.00066 -0.00066 0.59940 D4 1.77586 0.00001 0.00000 0.00015 0.00015 1.77601 D5 0.02293 0.00001 0.00000 0.00068 0.00068 0.02362 D6 -2.71101 0.00001 0.00000 -0.00022 -0.00022 -2.71123 D7 -0.00023 0.00001 0.00000 0.00012 0.00012 -0.00010 D8 2.97301 0.00000 0.00000 -0.00016 -0.00016 2.97285 D9 -2.97300 0.00001 0.00000 -0.00032 -0.00032 -2.97333 D10 0.00023 0.00000 0.00000 -0.00061 -0.00061 -0.00038 D11 -1.19644 0.00002 0.00000 0.00311 0.00311 -1.19332 D12 1.03558 0.00000 0.00000 0.00232 0.00231 1.03790 D13 2.97846 0.00002 0.00000 0.00229 0.00229 2.98075 D14 0.91985 0.00001 0.00000 0.00257 0.00257 0.92242 D15 -3.13132 -0.00002 0.00000 0.00177 0.00177 -3.12955 D16 -1.18844 0.00000 0.00000 0.00174 0.00174 -1.18669 D17 2.97917 0.00000 0.00000 0.00269 0.00269 2.98186 D18 -1.07200 -0.00002 0.00000 0.00189 0.00189 -1.07011 D19 0.87088 -0.00001 0.00000 0.00187 0.00187 0.87275 D20 -0.57456 0.00000 0.00000 0.00229 0.00229 -0.57227 D21 -2.73801 0.00000 0.00000 0.00244 0.00244 -2.73557 D22 1.53197 0.00000 0.00000 0.00257 0.00257 1.53454 D23 1.15130 0.00000 0.00000 0.00183 0.00182 1.15312 D24 -1.01215 0.00000 0.00000 0.00198 0.00198 -1.01017 D25 -3.02536 0.00001 0.00000 0.00211 0.00211 -3.02325 D26 2.95641 0.00000 0.00000 0.00157 0.00157 2.95798 D27 0.79295 0.00000 0.00000 0.00173 0.00173 0.79469 D28 -1.22025 0.00000 0.00000 0.00186 0.00186 -1.21839 D29 1.19670 -0.00002 0.00000 -0.00065 -0.00065 1.19605 D30 -1.77588 -0.00001 0.00000 -0.00036 -0.00036 -1.77624 D31 2.94898 0.00000 0.00000 0.00004 0.00004 2.94902 D32 -0.02360 0.00001 0.00000 0.00033 0.00033 -0.02327 D33 -0.59948 0.00000 0.00000 -0.00071 -0.00071 -0.60019 D34 2.71112 0.00001 0.00000 -0.00042 -0.00042 2.71070 D35 -1.03681 0.00000 0.00000 0.00255 0.00255 -1.03426 D36 1.19464 0.00001 0.00000 0.00291 0.00291 1.19755 D37 -2.97960 0.00000 0.00000 0.00213 0.00213 -2.97747 D38 3.13021 0.00001 0.00000 0.00281 0.00281 3.13302 D39 -0.92153 0.00002 0.00000 0.00317 0.00317 -0.91836 D40 1.18742 0.00000 0.00000 0.00239 0.00239 1.18980 D41 1.07113 -0.00001 0.00000 0.00200 0.00200 1.07312 D42 -2.98061 -0.00001 0.00000 0.00236 0.00236 -2.97825 D43 -0.87166 -0.00002 0.00000 0.00157 0.00157 -0.87009 D44 2.73683 0.00000 0.00000 0.00220 0.00220 2.73903 D45 -1.53322 0.00000 0.00000 0.00230 0.00230 -1.53093 D46 0.57331 0.00000 0.00000 0.00234 0.00234 0.57564 D47 1.01135 0.00000 0.00000 0.00155 0.00155 1.01291 D48 3.02448 0.00000 0.00000 0.00166 0.00166 3.02614 D49 -1.15217 0.00001 0.00000 0.00169 0.00170 -1.15048 D50 -0.79335 0.00000 0.00000 0.00122 0.00122 -0.79213 D51 1.21978 0.00000 0.00000 0.00132 0.00132 1.22110 D52 -2.95688 0.00000 0.00000 0.00136 0.00136 -2.95552 D53 0.00071 -0.00001 0.00000 -0.00280 -0.00280 -0.00209 D54 -1.79129 -0.00001 0.00000 -0.00289 -0.00289 -1.79418 D55 1.85325 0.00000 0.00000 -0.00148 -0.00148 1.85177 D56 1.79316 -0.00001 0.00000 -0.00329 -0.00329 1.78987 D57 0.00116 -0.00001 0.00000 -0.00338 -0.00338 -0.00222 D58 -2.63749 0.00000 0.00000 -0.00197 -0.00197 -2.63946 D59 -1.85241 -0.00001 0.00000 -0.00215 -0.00215 -1.85455 D60 2.63878 -0.00001 0.00000 -0.00224 -0.00224 2.63654 D61 0.00014 0.00000 0.00000 -0.00083 -0.00083 -0.00069 D62 1.20573 -0.00001 0.00000 -0.00003 -0.00003 1.20570 D63 -1.93915 -0.00001 0.00000 0.00062 0.00062 -1.93853 D64 -0.45663 -0.00001 0.00000 -0.00004 -0.00004 -0.45666 D65 2.68168 -0.00001 0.00000 0.00061 0.00061 2.68229 D66 -3.12819 0.00000 0.00000 -0.00058 -0.00058 -3.12877 D67 0.01011 0.00000 0.00000 0.00007 0.00007 0.01018 D68 -1.20596 0.00000 0.00000 0.00230 0.00230 -1.20366 D69 1.93851 0.00001 0.00000 0.00223 0.00223 1.94074 D70 3.12837 0.00000 0.00000 0.00141 0.00141 3.12978 D71 -0.01034 0.00000 0.00000 0.00134 0.00134 -0.00901 D72 0.45624 0.00000 0.00000 0.00234 0.00234 0.45858 D73 -2.68247 0.00000 0.00000 0.00227 0.00227 -2.68020 D74 0.00076 0.00000 0.00000 -0.00297 -0.00297 -0.00221 D75 2.16623 0.00000 0.00000 -0.00298 -0.00298 2.16326 D76 -2.08758 0.00000 0.00000 -0.00322 -0.00322 -2.09080 D77 -2.16482 0.00000 0.00000 -0.00297 -0.00297 -2.16780 D78 0.00065 0.00000 0.00000 -0.00298 -0.00298 -0.00233 D79 2.03002 0.00000 0.00000 -0.00322 -0.00322 2.02680 D80 2.08920 -0.00001 0.00000 -0.00325 -0.00325 2.08595 D81 -2.02852 0.00000 0.00000 -0.00326 -0.00326 -2.03177 D82 0.00086 0.00000 0.00000 -0.00350 -0.00350 -0.00264 D83 -0.01659 0.00000 0.00000 0.00077 0.00077 -0.01581 D84 3.12241 0.00000 0.00000 0.00128 0.00128 3.12369 D85 0.01667 0.00000 0.00000 -0.00129 -0.00129 0.01538 D86 -3.12265 0.00000 0.00000 -0.00135 -0.00135 -3.12400 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-3.081286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850657 -0.670956 -0.165757 2 6 0 0.489114 -0.926337 0.123898 3 6 0 -0.379384 1.638598 0.252079 4 6 0 -1.298235 0.650493 -0.099817 5 1 0 -1.494029 -1.455644 -0.589105 6 1 0 -2.297899 0.918449 -0.470930 7 6 0 1.176700 0.083623 -1.670199 8 1 0 0.737531 -0.711331 -2.277547 9 6 0 0.726740 1.418157 -1.602163 10 1 0 -0.120628 1.838737 -2.148820 11 1 0 -0.635751 2.704936 0.142022 12 1 0 0.928379 -1.914639 -0.088836 13 6 0 0.700490 1.326798 1.230011 14 1 0 1.563912 2.033589 1.094608 15 1 0 0.288010 1.525282 2.258954 16 6 0 1.189222 -0.112808 1.156856 17 1 0 2.299377 -0.133882 0.982034 18 1 0 1.016699 -0.612782 2.151095 19 6 0 2.639438 0.103348 -1.397548 20 6 0 1.912035 2.260946 -1.286529 21 8 0 2.100321 3.456189 -1.126341 22 8 0 3.516407 -0.743792 -1.342768 23 8 0 3.044935 1.431990 -1.158152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394312 0.000000 3 C 2.393894 2.711016 0.000000 4 C 1.396747 2.393962 1.394443 0.000000 5 H 1.099494 2.172877 3.394755 2.171072 0.000000 6 H 2.171140 3.394774 2.173030 1.099479 2.509280 7 C 2.634941 2.170616 2.921386 2.985421 3.266634 8 H 2.642655 2.423814 3.628866 3.277409 2.895634 9 C 2.985940 2.921027 2.170326 2.635692 3.770521 10 H 3.280860 3.630794 2.423082 2.645202 3.895110 11 H 3.396699 3.801551 1.102231 2.172120 4.310640 12 H 2.172011 1.102248 3.801574 3.396739 2.515752 13 C 2.888814 2.518885 1.489865 2.494140 3.983351 14 H 3.838389 3.295243 2.154593 3.395804 4.935650 15 H 3.463993 3.257199 2.117971 2.974093 4.491439 16 C 2.494382 1.489625 2.519240 2.889516 3.471517 17 H 3.395377 2.154398 3.293976 3.837767 4.313405 18 H 2.976273 2.118063 3.259451 3.467187 3.810888 19 C 3.781220 2.828240 3.767167 4.181954 4.491056 20 C 4.181465 3.764675 2.829352 3.782549 5.089274 21 O 5.163751 4.833800 3.369364 4.525027 6.110162 22 O 4.523484 3.368818 4.836994 5.164275 5.116562 23 O 4.536834 3.706424 3.709096 4.538054 5.409661 6 7 8 9 10 6 H 0.000000 7 C 3.769352 0.000000 8 H 3.890228 1.092563 0.000000 9 C 3.267695 1.409990 2.234050 0.000000 10 H 2.898750 2.234404 2.693668 1.092590 0.000000 11 H 2.515945 3.666115 4.405802 2.560149 2.502721 12 H 4.310597 2.560356 2.504961 3.665835 4.408149 13 C 3.471352 3.191156 4.056883 2.833768 3.514657 14 H 4.313702 3.405357 4.425937 2.890015 3.659982 15 H 3.808864 4.278597 5.077829 3.887439 4.437760 16 C 3.984118 2.833899 3.515306 3.189033 4.056073 17 H 4.934921 2.888261 3.660283 3.400012 4.421526 18 H 4.495136 3.887527 4.438526 4.277351 5.078654 19 C 5.089234 1.488063 2.248411 2.330023 3.345736 20 C 4.493444 2.329947 3.346043 1.488235 2.248005 21 O 5.119964 3.538793 4.533287 2.503339 2.931592 22 O 6.109771 2.503209 2.932067 3.538863 4.532902 23 O 5.411272 2.360209 3.342302 2.360374 3.341804 11 12 13 14 15 11 H 0.000000 12 H 4.882651 0.000000 13 C 2.206474 3.506880 0.000000 14 H 2.489306 4.170485 1.124004 0.000000 15 H 2.593516 4.213698 1.126171 1.800556 0.000000 16 C 3.507150 2.205988 1.522063 2.179745 2.170287 17 H 4.168871 2.489477 2.179797 2.291618 2.903265 18 H 4.215949 2.592281 2.170335 2.901532 2.261402 19 C 4.457062 2.951732 3.487179 3.330680 4.573961 20 C 2.954505 4.453938 2.945072 2.417166 3.968515 21 O 3.107928 5.594253 3.470768 2.691494 4.298035 22 O 5.598102 3.105015 4.340037 4.179340 5.342626 23 O 4.105885 4.101606 3.348254 2.762296 4.391577 16 17 18 19 20 16 C 0.000000 17 H 1.124033 0.000000 18 H 1.126165 1.800364 0.000000 19 C 2.945306 2.415436 3.967239 0.000000 20 C 3.482427 3.321387 4.569157 2.279621 0.000000 21 O 4.333686 4.168151 5.335949 3.406721 1.220540 22 O 3.473046 2.694041 4.297998 1.220541 3.406703 23 O 3.345046 2.754670 4.387020 1.409619 1.409649 21 22 23 21 O 0.000000 22 O 4.437565 0.000000 23 O 2.233985 2.233919 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 2.305457 0.702687 -0.661906 2 6 0 1.368231 1.356502 0.136993 3 6 0 1.373066 -1.354504 0.131404 4 6 0 2.308015 -0.694054 -0.664929 5 1 0 2.913092 1.261582 -1.388062 6 1 0 2.917360 -1.247688 -1.393655 7 6 0 -0.292916 0.705649 -1.099355 8 1 0 0.065661 1.348099 -1.907051 9 6 0 -0.291458 -0.704340 -1.100246 10 1 0 0.066507 -1.345568 -1.909221 11 1 0 1.216301 -2.440374 0.025458 12 1 0 1.207660 2.442259 0.035494 13 6 0 0.968046 -0.763209 1.437554 14 1 0 -0.041320 -1.151342 1.744013 15 1 0 1.697089 -1.132088 2.212592 16 6 0 0.963731 0.758846 1.440131 17 1 0 -0.048541 1.140264 1.745542 18 1 0 1.688603 1.129291 2.218321 19 6 0 -1.426547 1.138902 -0.238248 20 6 0 -1.423811 -1.140718 -0.238738 21 8 0 -1.882981 -2.220327 0.097897 22 8 0 -1.888547 2.217234 0.098614 23 8 0 -2.077634 -0.001782 0.273565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201263 0.8808296 0.6753899 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 470.5591525454 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) = -0.504195233454E-01 A.U. after 12 cycles Convg = 0.7739D-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 -0.000063993 -0.000015087 0.000004910 2 6 -0.000014846 -0.000097043 -0.000052324 3 6 -0.000016183 -0.000111534 0.000046379 4 6 0.000064286 0.000073693 -0.000027675 5 1 0.000001993 -0.000004207 -0.000004737 6 1 -0.000002135 0.000000101 0.000002908 7 6 -0.000088379 -0.000079818 -0.000037147 8 1 0.000034914 -0.000029802 -0.000009911 9 6 -0.000020708 0.000147996 -0.000005150 10 1 -0.000023535 -0.000025223 0.000012672 11 1 0.000039968 0.000005501 0.000022320 12 1 0.000020524 -0.000006592 0.000000367 13 6 -0.000040851 0.000076377 -0.000034676 14 1 -0.000007853 0.000013133 -0.000004695 15 1 0.000016852 -0.000000057 0.000003973 16 6 0.000027833 0.000045212 0.000046020 17 1 0.000003542 -0.000008667 0.000005321 18 1 -0.000012284 0.000010303 0.000003407 19 6 0.000069282 -0.000028958 0.000024568 20 6 0.000019210 0.000019547 0.000009840 21 8 0.000002731 -0.000018735 -0.000013967 22 8 -0.000004186 -0.000002903 -0.000012280 23 8 -0.000006183 0.000036762 0.000019877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147996 RMS 0.000039966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099398 RMS 0.000018247 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 18 22 23 28 29 35 36 37 38 39 40 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 --- -0.09372 0.00105 0.00372 0.00715 0.00907 Eigenvalues --- 0.01176 0.01225 0.01316 0.01788 0.02029 Eigenvalues --- 0.02409 0.02502 0.02968 0.03016 0.03082 Eigenvalues --- 0.03433 0.03496 0.03649 0.03795 0.03847 Eigenvalues --- 0.03893 0.04191 0.04292 0.04883 0.05667 Eigenvalues --- 0.06281 0.06388 0.06555 0.07038 0.08177 Eigenvalues --- 0.09574 0.10541 0.10989 0.11105 0.11744 Eigenvalues --- 0.12965 0.13766 0.15602 0.16545 0.22312 Eigenvalues --- 0.25042 0.27128 0.30411 0.32976 0.33161 Eigenvalues --- 0.34385 0.36128 0.39435 0.39716 0.39722 Eigenvalues --- 0.39881 0.40401 0.40592 0.40829 0.40961 Eigenvalues --- 0.43986 0.44800 0.48739 0.51360 0.55184 Eigenvalues --- 0.83340 0.96602 0.97628 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 -0.63033 -0.56638 -0.12716 0.12194 -0.11845 D6 D58 D46 D3 D33 1 0.11550 0.11421 0.11312 0.11164 -0.10695 RFO step: Lambda0=2.872879712D-11 Lambda=-6.69137201D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177022 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 0.00004 0.00000 0.00011 0.00011 2.63498 R2 2.63947 0.00004 0.00000 0.00001 0.00001 2.63948 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.10187 0.00001 0.00000 -0.00051 -0.00051 4.10136 R5 2.08295 0.00001 0.00000 -0.00001 -0.00001 2.08294 R6 2.81498 0.00009 0.00000 0.00021 0.00021 2.81520 R7 2.63511 -0.00004 0.00000 -0.00011 -0.00011 2.63501 R8 4.10132 -0.00001 0.00000 0.00027 0.00027 4.10159 R9 2.08291 -0.00001 0.00000 0.00003 0.00003 2.08294 R10 2.81544 -0.00006 0.00000 -0.00016 -0.00016 2.81527 R11 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R12 2.06464 0.00001 0.00000 0.00003 0.00003 2.06468 R13 2.66450 0.00010 0.00000 0.00018 0.00018 2.66468 R14 2.81203 0.00006 0.00000 0.00022 0.00022 2.81225 R15 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06467 R16 2.81236 0.00002 0.00000 -0.00009 -0.00009 2.81226 R17 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R18 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R19 2.87628 0.00002 0.00000 0.00003 0.00003 2.87631 R20 2.12411 0.00000 0.00000 -0.00003 -0.00003 2.12409 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R23 2.66379 0.00004 0.00000 0.00002 0.00002 2.66381 R24 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R25 2.66385 0.00000 0.00000 -0.00002 -0.00002 2.66383 A1 2.06166 -0.00003 0.00000 -0.00014 -0.00014 2.06152 A2 2.10777 0.00001 0.00000 0.00004 0.00004 2.10781 A3 2.10119 0.00002 0.00000 0.00008 0.00008 2.10128 A4 1.61827 0.00000 0.00000 0.00036 0.00036 1.61862 A5 2.10257 0.00002 0.00000 0.00021 0.00022 2.10278 A6 2.08936 -0.00002 0.00000 -0.00035 -0.00035 2.08901 A7 1.70261 0.00000 0.00000 -0.00001 -0.00001 1.70260 A8 1.74179 -0.00001 0.00000 0.00012 0.00012 1.74191 A9 2.02218 0.00001 0.00000 -0.00005 -0.00005 2.02213 A10 1.61907 -0.00001 0.00000 -0.00058 -0.00058 1.61849 A11 2.10257 0.00001 0.00000 0.00018 0.00018 2.10276 A12 2.08858 0.00003 0.00000 0.00046 0.00046 2.08904 A13 1.70267 -0.00001 0.00000 0.00001 0.00001 1.70269 A14 1.74176 0.00002 0.00000 0.00005 0.00005 1.74181 A15 2.02260 -0.00004 0.00000 -0.00043 -0.00043 2.02217 A16 2.06141 0.00003 0.00000 0.00012 0.00012 2.06152 A17 2.10133 -0.00002 0.00000 -0.00004 -0.00004 2.10128 A18 2.10784 -0.00002 0.00000 -0.00006 -0.00006 2.10779 A19 1.56439 0.00000 0.00000 -0.00024 -0.00024 1.56414 A20 1.87488 -0.00001 0.00000 0.00034 0.00033 1.87521 A21 1.73767 0.00001 0.00000 0.00055 0.00055 1.73822 A22 2.19841 0.00003 0.00000 0.00031 0.00031 2.19872 A23 2.10206 -0.00001 0.00000 -0.00046 -0.00046 2.10160 A24 1.86743 -0.00002 0.00000 -0.00016 -0.00016 1.86727 A25 1.87549 0.00000 0.00000 -0.00037 -0.00037 1.87512 A26 1.56389 0.00000 0.00000 0.00036 0.00036 1.56425 A27 1.73878 0.00000 0.00000 -0.00074 -0.00074 1.73804 A28 2.19900 -0.00001 0.00000 -0.00017 -0.00017 2.19883 A29 1.86718 0.00000 0.00000 0.00009 0.00009 1.86727 A30 2.10112 0.00001 0.00000 0.00044 0.00044 2.10155 A31 1.92421 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A32 1.87272 0.00001 0.00000 0.00027 0.00027 1.87299 A33 1.98137 -0.00001 0.00000 -0.00007 -0.00007 1.98129 A34 1.85521 0.00000 0.00000 -0.00018 -0.00018 1.85503 A35 1.92016 0.00002 0.00000 0.00008 0.00008 1.92024 A36 1.90522 -0.00001 0.00000 -0.00005 -0.00005 1.90517 A37 1.98118 0.00001 0.00000 0.00004 0.00004 1.98122 A38 1.92420 -0.00001 0.00000 -0.00002 -0.00002 1.92419 A39 1.87312 0.00001 0.00000 -0.00015 -0.00015 1.87297 A40 1.92020 0.00000 0.00000 0.00009 0.00009 1.92029 A41 1.90529 -0.00001 0.00000 -0.00012 -0.00012 1.90516 A42 1.85489 0.00000 0.00000 0.00016 0.00016 1.85505 A43 2.35365 0.00000 0.00000 -0.00006 -0.00006 2.35358 A44 1.90327 -0.00001 0.00000 0.00003 0.00003 1.90329 A45 2.02627 0.00001 0.00000 0.00004 0.00004 2.02631 A46 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A47 1.90327 0.00001 0.00000 0.00002 0.00002 1.90328 A48 2.02633 -0.00001 0.00000 -0.00001 -0.00001 2.02632 A49 1.88349 0.00002 0.00000 0.00002 0.00002 1.88351 D1 -1.19655 0.00000 0.00000 0.00011 0.00011 -1.19644 D2 -2.94894 -0.00001 0.00000 -0.00013 -0.00013 -2.94907 D3 0.59940 -0.00002 0.00000 0.00040 0.00040 0.59980 D4 1.77601 0.00000 0.00000 0.00002 0.00002 1.77603 D5 0.02362 -0.00001 0.00000 -0.00022 -0.00022 0.02340 D6 -2.71123 -0.00002 0.00000 0.00031 0.00031 -2.71092 D7 -0.00010 -0.00002 0.00000 0.00022 0.00022 0.00012 D8 2.97285 0.00000 0.00000 0.00031 0.00031 2.97316 D9 -2.97333 -0.00001 0.00000 0.00031 0.00031 -2.97301 D10 -0.00038 0.00000 0.00000 0.00040 0.00040 0.00003 D11 -1.19332 -0.00003 0.00000 -0.00239 -0.00239 -1.19571 D12 1.03790 0.00000 0.00000 -0.00207 -0.00207 1.03583 D13 2.98075 -0.00002 0.00000 -0.00192 -0.00192 2.97883 D14 0.92242 -0.00001 0.00000 -0.00210 -0.00210 0.92031 D15 -3.12955 0.00002 0.00000 -0.00178 -0.00178 -3.13133 D16 -1.18669 0.00000 0.00000 -0.00164 -0.00164 -1.18833 D17 2.98186 0.00000 0.00000 -0.00213 -0.00213 2.97973 D18 -1.07011 0.00002 0.00000 -0.00181 -0.00181 -1.07192 D19 0.87275 0.00000 0.00000 -0.00167 -0.00167 0.87109 D20 -0.57227 0.00001 0.00000 -0.00199 -0.00199 -0.57426 D21 -2.73557 0.00000 0.00000 -0.00212 -0.00212 -2.73769 D22 1.53454 0.00000 0.00000 -0.00222 -0.00222 1.53233 D23 1.15312 0.00000 0.00000 -0.00159 -0.00159 1.15153 D24 -1.01017 -0.00001 0.00000 -0.00172 -0.00172 -1.01189 D25 -3.02325 -0.00001 0.00000 -0.00182 -0.00182 -3.02506 D26 2.95798 0.00000 0.00000 -0.00155 -0.00155 2.95643 D27 0.79469 -0.00001 0.00000 -0.00169 -0.00169 0.79300 D28 -1.21839 -0.00001 0.00000 -0.00178 -0.00178 -1.22017 D29 1.19605 0.00002 0.00000 0.00029 0.00029 1.19635 D30 -1.77624 0.00001 0.00000 0.00020 0.00020 -1.77604 D31 2.94902 0.00001 0.00000 -0.00001 -0.00001 2.94901 D32 -0.02327 -0.00001 0.00000 -0.00011 -0.00011 -0.02338 D33 -0.60019 0.00000 0.00000 0.00050 0.00050 -0.59969 D34 2.71070 -0.00001 0.00000 0.00041 0.00041 2.71111 D35 -1.03426 -0.00001 0.00000 -0.00219 -0.00219 -1.03644 D36 1.19755 -0.00002 0.00000 -0.00232 -0.00232 1.19523 D37 -2.97747 0.00000 0.00000 -0.00188 -0.00188 -2.97935 D38 3.13302 -0.00001 0.00000 -0.00227 -0.00227 3.13075 D39 -0.91836 -0.00002 0.00000 -0.00240 -0.00240 -0.92076 D40 1.18980 -0.00001 0.00000 -0.00196 -0.00196 1.18785 D41 1.07312 0.00002 0.00000 -0.00184 -0.00184 1.07129 D42 -2.97825 0.00001 0.00000 -0.00197 -0.00197 -2.98022 D43 -0.87009 0.00003 0.00000 -0.00153 -0.00153 -0.87162 D44 2.73903 0.00000 0.00000 -0.00207 -0.00207 2.73695 D45 -1.53093 0.00000 0.00000 -0.00217 -0.00217 -1.53309 D46 0.57564 -0.00001 0.00000 -0.00209 -0.00209 0.57356 D47 1.01291 0.00000 0.00000 -0.00154 -0.00154 1.01137 D48 3.02614 0.00000 0.00000 -0.00164 -0.00163 3.02450 D49 -1.15048 -0.00001 0.00000 -0.00155 -0.00155 -1.15203 D50 -0.79213 0.00001 0.00000 -0.00146 -0.00146 -0.79359 D51 1.22110 0.00000 0.00000 -0.00155 -0.00155 1.21955 D52 -2.95552 0.00000 0.00000 -0.00147 -0.00147 -2.95699 D53 -0.00209 0.00001 0.00000 0.00245 0.00245 0.00037 D54 -1.79418 0.00001 0.00000 0.00236 0.00236 -1.79181 D55 1.85177 0.00001 0.00000 0.00150 0.00150 1.85328 D56 1.78987 0.00001 0.00000 0.00255 0.00255 1.79242 D57 -0.00222 0.00001 0.00000 0.00247 0.00247 0.00025 D58 -2.63946 0.00001 0.00000 0.00160 0.00160 -2.63785 D59 -1.85455 0.00001 0.00000 0.00177 0.00177 -1.85279 D60 2.63654 0.00001 0.00000 0.00168 0.00168 2.63822 D61 -0.00069 0.00000 0.00000 0.00082 0.00082 0.00012 D62 1.20570 0.00001 0.00000 -0.00067 -0.00067 1.20503 D63 -1.93853 0.00001 0.00000 -0.00091 -0.00091 -1.93945 D64 -0.45666 0.00001 0.00000 -0.00061 -0.00061 -0.45728 D65 2.68229 0.00001 0.00000 -0.00085 -0.00085 2.68143 D66 -3.12877 0.00000 0.00000 -0.00014 -0.00014 -3.12891 D67 0.01018 0.00000 0.00000 -0.00038 -0.00038 0.00980 D68 -1.20366 -0.00001 0.00000 -0.00180 -0.00180 -1.20546 D69 1.94074 -0.00001 0.00000 -0.00167 -0.00167 1.93907 D70 3.12978 0.00000 0.00000 -0.00113 -0.00113 3.12865 D71 -0.00901 0.00000 0.00000 -0.00100 -0.00100 -0.01001 D72 0.45858 0.00000 0.00000 -0.00173 -0.00173 0.45685 D73 -2.68020 0.00000 0.00000 -0.00160 -0.00160 -2.68181 D74 -0.00221 0.00001 0.00000 0.00267 0.00267 0.00046 D75 2.16326 0.00000 0.00000 0.00275 0.00275 2.16601 D76 -2.09080 0.00000 0.00000 0.00292 0.00292 -2.08788 D77 -2.16780 0.00001 0.00000 0.00273 0.00273 -2.16506 D78 -0.00233 0.00000 0.00000 0.00281 0.00281 0.00048 D79 2.02680 0.00000 0.00000 0.00298 0.00298 2.02978 D80 2.08595 0.00001 0.00000 0.00293 0.00293 2.08888 D81 -2.03177 0.00001 0.00000 0.00301 0.00301 -2.02876 D82 -0.00264 0.00000 0.00000 0.00318 0.00318 0.00053 D83 -0.01581 0.00000 0.00000 -0.00025 -0.00025 -0.01606 D84 3.12369 0.00000 0.00000 -0.00044 -0.00044 3.12325 D85 0.01538 0.00000 0.00000 0.00076 0.00076 0.01614 D86 -3.12400 0.00000 0.00000 0.00086 0.00086 -3.12313 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006395 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-3.345654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851202 -0.670648 -0.166198 2 6 0 0.488491 -0.926903 0.123340 3 6 0 -0.378476 1.638476 0.252607 4 6 0 -1.297900 0.651068 -0.099528 5 1 0 -1.495002 -1.454717 -0.590029 6 1 0 -2.297520 0.919798 -0.470228 7 6 0 1.177277 0.083538 -1.669699 8 1 0 0.739911 -0.712206 -2.277344 9 6 0 0.726044 1.417796 -1.602726 10 1 0 -0.122224 1.836782 -2.149186 11 1 0 -0.634107 2.705068 0.143139 12 1 0 0.927406 -1.915290 -0.089709 13 6 0 0.701993 1.326129 1.229574 14 1 0 1.566252 2.031585 1.092441 15 1 0 0.291256 1.526244 2.258893 16 6 0 1.188505 -0.114286 1.157239 17 1 0 2.298860 -0.137266 0.984032 18 1 0 1.013516 -0.613837 2.151261 19 6 0 2.639905 0.104964 -1.395946 20 6 0 1.910447 2.262033 -1.287847 21 8 0 2.097692 3.457696 -1.129617 22 8 0 3.517646 -0.741287 -1.339917 23 8 0 3.043954 1.434229 -1.157509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394372 0.000000 3 C 2.393935 2.710998 0.000000 4 C 1.396752 2.393920 1.394387 0.000000 5 H 1.099488 2.172953 3.394776 2.171121 0.000000 6 H 2.171126 3.394772 2.172951 1.099488 2.509324 7 C 2.635154 2.170346 2.921208 2.985637 3.266954 8 H 2.643918 2.423342 3.630034 3.279340 2.897100 9 C 2.985451 2.921190 2.170466 2.635114 3.769606 10 H 3.278849 3.629779 2.423550 2.643715 3.892230 11 H 3.396804 3.801556 1.102247 2.172194 4.310740 12 H 2.172194 1.102245 3.801547 3.396804 2.516050 13 C 2.889240 2.519025 1.489778 2.494352 3.983822 14 H 3.838010 3.294447 2.154489 3.395583 4.935208 15 H 3.465921 3.258438 2.118093 2.975483 4.493684 16 C 2.494279 1.489737 2.519120 2.889194 3.471442 17 H 3.395647 2.154474 3.294901 3.838262 4.313552 18 H 2.975066 2.118048 3.258136 3.465354 3.809778 19 C 3.781756 2.828703 3.765636 4.181535 4.492167 20 C 4.181557 3.765995 2.828602 3.781640 5.089033 21 O 5.164046 4.835714 3.369200 4.524189 6.109861 22 O 4.524316 3.369177 4.835201 5.163981 5.118393 23 O 4.537119 3.707548 3.707179 4.537000 5.410191 6 7 8 9 10 6 H 0.000000 7 C 3.769917 0.000000 8 H 3.892953 1.092579 0.000000 9 C 3.266878 1.410086 2.234325 0.000000 10 H 2.896839 2.234384 2.693889 1.092577 0.000000 11 H 2.516019 3.666048 4.407314 2.560298 2.504136 12 H 4.310761 2.560101 2.503660 3.665956 4.406950 13 C 3.471528 3.189939 4.056441 2.833885 3.515126 14 H 4.313553 3.402294 4.423424 2.889050 3.660197 15 H 3.810202 4.277881 5.078325 3.887531 4.438305 16 C 3.983761 2.833874 3.514983 3.190385 4.056738 17 H 4.935480 2.889462 3.660253 3.403423 4.424428 18 H 4.493017 3.887529 4.438139 4.278153 5.078315 19 C 5.089113 1.488181 2.248246 2.330054 3.346030 20 C 4.491891 2.330062 3.345946 1.488185 2.248220 21 O 5.117969 3.538897 4.533092 2.503286 2.931707 22 O 6.109968 2.503282 2.931796 3.538891 4.533211 23 O 5.410023 2.360337 3.342130 2.360338 3.342178 11 12 13 14 15 11 H 0.000000 12 H 4.882648 0.000000 13 C 2.206123 3.506867 0.000000 14 H 2.489244 4.169344 1.124019 0.000000 15 H 2.592747 4.214828 1.126165 1.800443 0.000000 16 C 3.507003 2.206053 1.522078 2.179829 2.170261 17 H 4.169923 2.489011 2.179862 2.291808 2.902242 18 H 4.214540 2.592902 2.170258 2.902564 2.261237 19 C 4.455163 2.953021 3.484265 3.325157 4.570999 20 C 2.952754 4.455551 2.945112 2.416060 3.967685 21 O 3.106297 5.596423 3.472367 2.693281 4.298338 22 O 5.595880 3.106549 4.336403 4.172904 5.338794 23 O 4.103030 4.103566 3.345839 2.757302 4.388350 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126167 1.800459 0.000000 19 C 2.945061 2.416461 3.967933 0.000000 20 C 3.485188 3.327001 4.571933 2.279636 0.000000 21 O 4.337670 4.175132 5.340129 3.406719 1.220536 22 O 3.471861 2.692772 4.298283 1.220536 3.406718 23 O 3.346439 2.758798 4.389216 1.409629 1.409640 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233967 2.233949 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 2.306809 0.697590 -0.663778 2 6 0 1.370996 1.355288 0.133695 3 6 0 1.370210 -1.355711 0.134761 4 6 0 2.306455 -0.699163 -0.663176 5 1 0 2.915363 1.253404 -1.391518 6 1 0 2.914746 -1.255919 -1.390416 7 6 0 -0.291987 0.704886 -1.099945 8 1 0 0.066271 1.346571 -1.908413 9 6 0 -0.292234 -0.705199 -1.099759 10 1 0 0.065970 -1.347317 -1.907905 11 1 0 1.211131 -2.441536 0.031680 12 1 0 1.212475 2.441111 0.029759 13 6 0 0.965462 -0.760564 1.439146 14 1 0 -0.045604 -1.144789 1.744981 15 1 0 1.692051 -1.130268 2.216086 16 6 0 0.966242 0.761513 1.438655 17 1 0 -0.044265 1.147019 1.744725 18 1 0 1.693625 1.130968 2.214973 19 6 0 -1.424832 1.139968 -0.238522 20 6 0 -1.425339 -1.139668 -0.238362 21 8 0 -1.886437 -2.218505 0.098098 22 8 0 -1.885378 2.219056 0.097892 23 8 0 -2.077242 0.000338 0.273980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200840 0.8808664 0.6754200 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 470.5609209646 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) = -0.504198397361E-01 A.U. after 12 cycles Convg = 0.5704D-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 -0.000007691 -0.000006550 -0.000005706 2 6 -0.000007559 -0.000020635 -0.000002724 3 6 -0.000007294 -0.000023049 0.000006437 4 6 0.000007297 0.000019255 -0.000005512 5 1 0.000000789 -0.000000662 0.000000022 6 1 -0.000000628 0.000000188 0.000001632 7 6 -0.000012607 -0.000019715 -0.000006432 8 1 0.000003553 -0.000004031 -0.000001081 9 6 -0.000007711 0.000026960 0.000006033 10 1 0.000000443 -0.000001925 -0.000001053 11 1 0.000009042 0.000000788 0.000001980 12 1 0.000004082 -0.000002376 0.000000372 13 6 -0.000003980 0.000016265 -0.000003094 14 1 -0.000002508 0.000005262 0.000001647 15 1 0.000000405 -0.000002906 0.000000111 16 6 0.000007617 0.000011440 0.000005467 17 1 -0.000000202 -0.000001237 -0.000001529 18 1 0.000001678 0.000002064 0.000001847 19 6 0.000011622 -0.000004155 0.000001831 20 6 0.000004959 0.000003060 0.000000219 21 8 -0.000000359 -0.000003713 0.000000255 22 8 -0.000001017 -0.000000237 -0.000002278 23 8 0.000000070 0.000005909 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026960 RMS 0.000007690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020348 RMS 0.000003614 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 10 18 22 23 28 29 35 36 37 38 39 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 --- -0.09411 0.00187 0.00358 0.00550 0.00903 Eigenvalues --- 0.01168 0.01218 0.01311 0.01795 0.02031 Eigenvalues --- 0.02409 0.02505 0.02968 0.03041 0.03171 Eigenvalues --- 0.03439 0.03505 0.03654 0.03793 0.03866 Eigenvalues --- 0.03927 0.04196 0.04308 0.04893 0.05688 Eigenvalues --- 0.06283 0.06388 0.06563 0.07034 0.08202 Eigenvalues --- 0.09605 0.10574 0.11012 0.11133 0.11775 Eigenvalues --- 0.12970 0.13786 0.15671 0.16557 0.22316 Eigenvalues --- 0.25046 0.27211 0.30498 0.33055 0.33164 Eigenvalues --- 0.34424 0.36196 0.39453 0.39718 0.39723 Eigenvalues --- 0.39891 0.40404 0.40593 0.40829 0.40968 Eigenvalues --- 0.43994 0.44818 0.48795 0.51493 0.55303 Eigenvalues --- 0.83412 0.96603 0.97638 Eigenvectors required to have negative eigenvalues: R8 R4 D34 R13 D60 1 0.62989 0.56507 0.12810 -0.12153 0.11903 D6 D58 D46 D3 D33 1 -0.11588 -0.11413 -0.11371 -0.11246 0.10745 RFO step: Lambda0=1.321998067D-13 Lambda=-2.72044256D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030306 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 -0.00001 -0.00001 2.63497 R2 2.63948 0.00001 0.00000 0.00003 0.00003 2.63951 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10136 0.00000 0.00000 0.00024 0.00024 4.10160 R5 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R6 2.81520 0.00002 0.00000 0.00006 0.00006 2.81526 R7 2.63501 -0.00001 0.00000 -0.00006 -0.00006 2.63495 R8 4.10159 0.00000 0.00000 -0.00022 -0.00022 4.10136 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R13 2.66468 0.00002 0.00000 0.00005 0.00005 2.66472 R14 2.81225 0.00001 0.00000 0.00003 0.00003 2.81228 R15 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R16 2.81226 0.00000 0.00000 0.00003 0.00003 2.81229 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87631 0.00001 0.00000 0.00001 0.00001 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66381 0.00001 0.00000 0.00002 0.00002 2.66383 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66382 A1 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A4 1.61862 0.00000 0.00000 -0.00013 -0.00013 1.61849 A5 2.10278 0.00000 0.00000 0.00008 0.00008 2.10286 A6 2.08901 0.00000 0.00000 0.00005 0.00005 2.08906 A7 1.70260 0.00000 0.00000 0.00001 0.00001 1.70260 A8 1.74191 0.00000 0.00000 -0.00008 -0.00008 1.74183 A9 2.02213 0.00000 0.00000 -0.00005 -0.00005 2.02208 A10 1.61849 0.00000 0.00000 0.00006 0.00006 1.61855 A11 2.10276 0.00000 0.00000 0.00009 0.00009 2.10285 A12 2.08904 0.00001 0.00000 0.00004 0.00004 2.08908 A13 1.70269 0.00000 0.00000 -0.00006 -0.00006 1.70263 A14 1.74181 0.00000 0.00000 0.00006 0.00006 1.74186 A15 2.02217 -0.00001 0.00000 -0.00015 -0.00015 2.02202 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A18 2.10779 0.00000 0.00000 0.00002 0.00002 2.10781 A19 1.56414 0.00000 0.00000 0.00006 0.00006 1.56420 A20 1.87521 0.00000 0.00000 -0.00006 -0.00006 1.87515 A21 1.73822 0.00000 0.00000 -0.00012 -0.00012 1.73811 A22 2.19872 0.00000 0.00000 0.00008 0.00008 2.19880 A23 2.10160 0.00000 0.00000 -0.00002 -0.00002 2.10158 A24 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A25 1.87512 0.00000 0.00000 0.00005 0.00005 1.87517 A26 1.56425 0.00000 0.00000 0.00001 0.00001 1.56426 A27 1.73804 0.00000 0.00000 0.00014 0.00014 1.73818 A28 2.19883 0.00000 0.00000 -0.00004 -0.00004 2.19879 A29 1.86727 0.00000 0.00000 -0.00002 -0.00002 1.86726 A30 2.10155 0.00000 0.00000 -0.00004 -0.00004 2.10151 A31 1.92416 0.00000 0.00000 -0.00002 -0.00002 1.92414 A32 1.87299 0.00000 0.00000 0.00003 0.00003 1.87301 A33 1.98129 0.00000 0.00000 -0.00006 -0.00006 1.98123 A34 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A35 1.92024 0.00000 0.00000 0.00009 0.00009 1.92033 A36 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A37 1.98122 0.00000 0.00000 0.00005 0.00005 1.98127 A38 1.92419 0.00000 0.00000 -0.00005 -0.00005 1.92414 A39 1.87297 0.00000 0.00000 0.00002 0.00002 1.87299 A40 1.92029 0.00000 0.00000 0.00003 0.00003 1.92032 A41 1.90516 0.00000 0.00000 -0.00004 -0.00004 1.90513 A42 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A43 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00000 0.00000 0.00001 0.00001 1.88351 D1 -1.19644 0.00000 0.00000 0.00006 0.00006 -1.19638 D2 -2.94907 0.00000 0.00000 0.00011 0.00011 -2.94896 D3 0.59980 -0.00001 0.00000 -0.00010 -0.00010 0.59969 D4 1.77603 0.00000 0.00000 0.00002 0.00002 1.77606 D5 0.02340 0.00000 0.00000 0.00008 0.00008 0.02348 D6 -2.71092 0.00000 0.00000 -0.00014 -0.00014 -2.71106 D7 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D8 2.97316 0.00000 0.00000 -0.00007 -0.00007 2.97308 D9 -2.97301 0.00000 0.00000 -0.00011 -0.00011 -2.97312 D10 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D11 -1.19571 0.00000 0.00000 0.00029 0.00029 -1.19542 D12 1.03583 0.00000 0.00000 0.00038 0.00038 1.03621 D13 2.97883 0.00000 0.00000 0.00031 0.00031 2.97914 D14 0.92031 0.00000 0.00000 0.00035 0.00035 0.92067 D15 -3.13133 0.00000 0.00000 0.00044 0.00044 -3.13089 D16 -1.18833 0.00000 0.00000 0.00037 0.00037 -1.18796 D17 2.97973 0.00000 0.00000 0.00029 0.00029 2.98002 D18 -1.07192 0.00000 0.00000 0.00037 0.00037 -1.07154 D19 0.87109 0.00000 0.00000 0.00031 0.00031 0.87139 D20 -0.57426 0.00000 0.00000 0.00043 0.00043 -0.57384 D21 -2.73769 0.00000 0.00000 0.00039 0.00039 -2.73729 D22 1.53233 0.00000 0.00000 0.00042 0.00042 1.53275 D23 1.15153 0.00000 0.00000 0.00024 0.00024 1.15177 D24 -1.01189 0.00000 0.00000 0.00021 0.00021 -1.01168 D25 -3.02506 0.00000 0.00000 0.00023 0.00023 -3.02483 D26 2.95643 0.00000 0.00000 0.00019 0.00019 2.95662 D27 0.79300 0.00000 0.00000 0.00016 0.00016 0.79316 D28 -1.22017 0.00000 0.00000 0.00019 0.00019 -1.21998 D29 1.19635 0.00000 0.00000 0.00012 0.00012 1.19647 D30 -1.77604 0.00000 0.00000 0.00005 0.00005 -1.77599 D31 2.94901 0.00000 0.00000 0.00010 0.00010 2.94911 D32 -0.02338 0.00000 0.00000 0.00004 0.00004 -0.02334 D33 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D34 2.71111 0.00000 0.00000 -0.00006 -0.00006 2.71105 D35 -1.03644 0.00000 0.00000 0.00034 0.00034 -1.03610 D36 1.19523 0.00000 0.00000 0.00032 0.00032 1.19555 D37 -2.97935 0.00000 0.00000 0.00029 0.00029 -2.97906 D38 3.13075 0.00000 0.00000 0.00024 0.00024 3.13100 D39 -0.92076 0.00000 0.00000 0.00022 0.00022 -0.92054 D40 1.18785 0.00000 0.00000 0.00019 0.00019 1.18804 D41 1.07129 0.00001 0.00000 0.00041 0.00041 1.07170 D42 -2.98022 0.00001 0.00000 0.00038 0.00038 -2.97984 D43 -0.87162 0.00001 0.00000 0.00036 0.00036 -0.87126 D44 2.73695 0.00000 0.00000 0.00037 0.00037 2.73733 D45 -1.53309 0.00000 0.00000 0.00038 0.00038 -1.53271 D46 0.57356 0.00000 0.00000 0.00032 0.00032 0.57387 D47 1.01137 0.00000 0.00000 0.00026 0.00026 1.01163 D48 3.02450 0.00000 0.00000 0.00026 0.00026 3.02477 D49 -1.15203 0.00000 0.00000 0.00020 0.00020 -1.15183 D50 -0.79359 0.00000 0.00000 0.00034 0.00034 -0.79325 D51 1.21955 0.00000 0.00000 0.00034 0.00034 1.21989 D52 -2.95699 0.00000 0.00000 0.00028 0.00028 -2.95671 D53 0.00037 0.00000 0.00000 -0.00043 -0.00043 -0.00007 D54 -1.79181 0.00000 0.00000 -0.00046 -0.00046 -1.79228 D55 1.85328 0.00000 0.00000 -0.00026 -0.00026 1.85301 D56 1.79242 0.00000 0.00000 -0.00037 -0.00037 1.79205 D57 0.00025 0.00000 0.00000 -0.00041 -0.00041 -0.00016 D58 -2.63785 0.00000 0.00000 -0.00021 -0.00021 -2.63806 D59 -1.85279 0.00000 0.00000 -0.00028 -0.00028 -1.85306 D60 2.63822 0.00000 0.00000 -0.00031 -0.00031 2.63791 D61 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00002 D62 1.20503 0.00000 0.00000 0.00009 0.00009 1.20512 D63 -1.93945 0.00000 0.00000 0.00015 0.00015 -1.93930 D64 -0.45728 0.00000 0.00000 0.00010 0.00010 -0.45718 D65 2.68143 0.00000 0.00000 0.00015 0.00015 2.68159 D66 -3.12891 0.00000 0.00000 -0.00003 -0.00003 -3.12893 D67 0.00980 0.00000 0.00000 0.00003 0.00003 0.00983 D68 -1.20546 0.00000 0.00000 0.00028 0.00028 -1.20518 D69 1.93907 0.00000 0.00000 0.00025 0.00025 1.93932 D70 3.12865 0.00000 0.00000 0.00017 0.00017 3.12882 D71 -0.01001 0.00000 0.00000 0.00015 0.00015 -0.00986 D72 0.45685 0.00000 0.00000 0.00036 0.00036 0.45721 D73 -2.68181 0.00000 0.00000 0.00034 0.00034 -2.68147 D74 0.00046 0.00000 0.00000 -0.00049 -0.00049 -0.00002 D75 2.16601 0.00000 0.00000 -0.00050 -0.00050 2.16551 D76 -2.08788 0.00000 0.00000 -0.00051 -0.00051 -2.08840 D77 -2.16506 0.00000 0.00000 -0.00049 -0.00049 -2.16555 D78 0.00048 0.00000 0.00000 -0.00050 -0.00050 -0.00002 D79 2.02978 0.00000 0.00000 -0.00051 -0.00051 2.02926 D80 2.08888 0.00000 0.00000 -0.00052 -0.00052 2.08836 D81 -2.02876 0.00000 0.00000 -0.00053 -0.00053 -2.02929 D82 0.00053 0.00000 0.00000 -0.00054 -0.00054 -0.00001 D83 -0.01606 0.00000 0.00000 0.00007 0.00007 -0.01600 D84 3.12325 0.00000 0.00000 0.00011 0.00011 3.12336 D85 0.01614 0.00000 0.00000 -0.00013 -0.00013 0.01601 D86 -3.12313 0.00000 0.00000 -0.00015 -0.00015 -3.12329 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.360227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1703 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7685 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3942 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7402 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4805 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6914 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5515 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.8042 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8593 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7327 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4791 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6933 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5569 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7981 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8621 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1166 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3946 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7672 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6189 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4417 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.5928 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9775 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4127 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9867 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4367 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6249 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5822 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9837 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.987 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4101 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2462 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3143 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5197 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2852 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0219 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1582 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5156 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2479 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3135 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0245 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1579 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2865 -DE/DX = 0.0 ! ! A43 A(7,19,22) 134.8504 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0507 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.0987 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.8504 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.05 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0994 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.917 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5508 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9693 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3658 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7592 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3242 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0066 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5091 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3486 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.6744 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7301 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4122 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -68.0864 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.726 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4163 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 49.9095 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.9028 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.858 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.7958 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9781 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9771 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3233 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.3907 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4356 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.9106 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5456 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7595 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9657 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3394 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3351 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3838 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4818 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.7041 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.379 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.7554 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0587 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3803 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7541 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.94 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.816 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8398 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8624 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9471 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.2913 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -66.0065 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4694 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8749 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4229 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0209 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6633 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1849 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.6983 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0141 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1377 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.1568 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.1589 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0072 -DE/DX = 0.0 ! ! D62 D(2,7,19,22) 69.0432 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -111.122 -DE/DX = 0.0 ! ! D64 D(8,7,19,22) -26.2 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 153.6348 -DE/DX = 0.0 ! ! D66 D(9,7,19,22) -179.2732 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) 0.5616 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -69.0677 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 111.1004 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 179.2583 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -0.5737 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 26.1757 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -153.6563 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0265 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.103 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6269 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0489 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0276 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2977 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.684 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2395 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0305 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) -0.9204 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) 178.9491 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) 0.9249 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) -178.9424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851202 -0.670648 -0.166198 2 6 0 0.488491 -0.926903 0.123340 3 6 0 -0.378476 1.638476 0.252607 4 6 0 -1.297900 0.651068 -0.099528 5 1 0 -1.495002 -1.454717 -0.590029 6 1 0 -2.297520 0.919798 -0.470228 7 6 0 1.177277 0.083538 -1.669699 8 1 0 0.739911 -0.712206 -2.277344 9 6 0 0.726044 1.417796 -1.602726 10 1 0 -0.122224 1.836782 -2.149186 11 1 0 -0.634107 2.705068 0.143139 12 1 0 0.927406 -1.915290 -0.089709 13 6 0 0.701993 1.326129 1.229574 14 1 0 1.566252 2.031585 1.092441 15 1 0 0.291256 1.526244 2.258893 16 6 0 1.188505 -0.114286 1.157239 17 1 0 2.298860 -0.137266 0.984032 18 1 0 1.013516 -0.613837 2.151261 19 6 0 2.639905 0.104964 -1.395946 20 6 0 1.910447 2.262033 -1.287847 21 8 0 2.097692 3.457696 -1.129617 22 8 0 3.517646 -0.741287 -1.339917 23 8 0 3.043954 1.434229 -1.157509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394372 0.000000 3 C 2.393935 2.710998 0.000000 4 C 1.396752 2.393920 1.394387 0.000000 5 H 1.099488 2.172953 3.394776 2.171121 0.000000 6 H 2.171126 3.394772 2.172951 1.099488 2.509324 7 C 2.635154 2.170346 2.921208 2.985637 3.266954 8 H 2.643918 2.423342 3.630034 3.279340 2.897100 9 C 2.985451 2.921190 2.170466 2.635114 3.769606 10 H 3.278849 3.629779 2.423550 2.643715 3.892230 11 H 3.396804 3.801556 1.102247 2.172194 4.310740 12 H 2.172194 1.102245 3.801547 3.396804 2.516050 13 C 2.889240 2.519025 1.489778 2.494352 3.983822 14 H 3.838010 3.294447 2.154489 3.395583 4.935208 15 H 3.465921 3.258438 2.118093 2.975483 4.493684 16 C 2.494279 1.489737 2.519120 2.889194 3.471442 17 H 3.395647 2.154474 3.294901 3.838262 4.313552 18 H 2.975066 2.118048 3.258136 3.465354 3.809778 19 C 3.781756 2.828703 3.765636 4.181535 4.492167 20 C 4.181557 3.765995 2.828602 3.781640 5.089033 21 O 5.164046 4.835714 3.369200 4.524189 6.109861 22 O 4.524316 3.369177 4.835201 5.163981 5.118393 23 O 4.537119 3.707548 3.707179 4.537000 5.410191 6 7 8 9 10 6 H 0.000000 7 C 3.769917 0.000000 8 H 3.892953 1.092579 0.000000 9 C 3.266878 1.410086 2.234325 0.000000 10 H 2.896839 2.234384 2.693889 1.092577 0.000000 11 H 2.516019 3.666048 4.407314 2.560298 2.504136 12 H 4.310761 2.560101 2.503660 3.665956 4.406950 13 C 3.471528 3.189939 4.056441 2.833885 3.515126 14 H 4.313553 3.402294 4.423424 2.889050 3.660197 15 H 3.810202 4.277881 5.078325 3.887531 4.438305 16 C 3.983761 2.833874 3.514983 3.190385 4.056738 17 H 4.935480 2.889462 3.660253 3.403423 4.424428 18 H 4.493017 3.887529 4.438139 4.278153 5.078315 19 C 5.089113 1.488181 2.248246 2.330054 3.346030 20 C 4.491891 2.330062 3.345946 1.488185 2.248220 21 O 5.117969 3.538897 4.533092 2.503286 2.931707 22 O 6.109968 2.503282 2.931796 3.538891 4.533211 23 O 5.410023 2.360337 3.342130 2.360338 3.342178 11 12 13 14 15 11 H 0.000000 12 H 4.882648 0.000000 13 C 2.206123 3.506867 0.000000 14 H 2.489244 4.169344 1.124019 0.000000 15 H 2.592747 4.214828 1.126165 1.800443 0.000000 16 C 3.507003 2.206053 1.522078 2.179829 2.170261 17 H 4.169923 2.489011 2.179862 2.291808 2.902242 18 H 4.214540 2.592902 2.170258 2.902564 2.261237 19 C 4.455163 2.953021 3.484265 3.325157 4.570999 20 C 2.952754 4.455551 2.945112 2.416060 3.967685 21 O 3.106297 5.596423 3.472367 2.693281 4.298338 22 O 5.595880 3.106549 4.336403 4.172904 5.338794 23 O 4.103030 4.103566 3.345839 2.757302 4.388350 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126167 1.800459 0.000000 19 C 2.945061 2.416461 3.967933 0.000000 20 C 3.485188 3.327001 4.571933 2.279636 0.000000 21 O 4.337670 4.175132 5.340129 3.406719 1.220536 22 O 3.471861 2.692772 4.298283 1.220536 3.406718 23 O 3.346439 2.758798 4.389216 1.409629 1.409640 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233967 2.233949 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 2.306809 0.697590 -0.663778 2 6 0 1.370996 1.355288 0.133695 3 6 0 1.370210 -1.355711 0.134761 4 6 0 2.306455 -0.699163 -0.663176 5 1 0 2.915363 1.253404 -1.391518 6 1 0 2.914746 -1.255919 -1.390416 7 6 0 -0.291987 0.704886 -1.099945 8 1 0 0.066271 1.346571 -1.908413 9 6 0 -0.292234 -0.705199 -1.099759 10 1 0 0.065970 -1.347317 -1.907905 11 1 0 1.211131 -2.441536 0.031680 12 1 0 1.212475 2.441111 0.029759 13 6 0 0.965462 -0.760564 1.439146 14 1 0 -0.045604 -1.144789 1.744981 15 1 0 1.692051 -1.130268 2.216086 16 6 0 0.966242 0.761513 1.438655 17 1 0 -0.044265 1.147019 1.744725 18 1 0 1.693625 1.130968 2.214973 19 6 0 -1.424832 1.139968 -0.238522 20 6 0 -1.425339 -1.139668 -0.238362 21 8 0 -1.886437 -2.218505 0.098098 22 8 0 -1.885378 2.219056 0.097892 23 8 0 -2.077242 0.000338 0.273980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200840 0.8808664 0.6754200 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148973 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829379 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205196 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829374 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861879 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861893 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897094 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151510 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892498 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677292 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263255 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264538 Mulliken atomic charges: 1 1 C -0.148973 2 C -0.080723 3 C -0.080725 4 C -0.148965 5 H 0.140075 6 H 0.140074 7 C -0.205169 8 H 0.170621 9 C -0.205196 10 H 0.170626 11 H 0.138121 12 H 0.138107 13 C -0.151513 14 H 0.107487 15 H 0.102906 16 C -0.151510 17 H 0.107502 18 H 0.102898 19 C 0.322708 20 C 0.322700 21 O -0.263255 22 O -0.263259 23 O -0.264538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008898 2 C 0.057384 3 C 0.057396 4 C -0.008892 7 C -0.034548 9 C -0.034570 13 C 0.058880 16 C 0.058890 19 C 0.322708 20 C 0.322700 21 O -0.263255 22 O -0.263259 23 O -0.264538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0011 Z= -1.7789 Tot= 5.5639 N-N= 4.705609209646D+02 E-N=-8.432732176779D+02 KE=-4.715051423614D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C10H10O3|SMW110|31-Oct-2012|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||Exo TS OptFreq AM1||0,1| C,-0.85120165,-0.6706481612,-0.166197874|C,0.4884905944,-0.926902956,0 .1233395242|C,-0.3784760659,1.6384763657,0.2526067635|C,-1.2978998959, 0.6510678821,-0.099527874|H,-1.4950016639,-1.4547165932,-0.5900287982| H,-2.2975198621,0.9197975045,-0.4702277962|C,1.1772767774,0.0835379089 ,-1.6696987657|H,0.7399105805,-0.7122056944,-2.2773437751|C,0.72604412 32,1.4177962505,-1.602726107|H,-0.1222235044,1.8367817455,-2.149185532 7|H,-0.6341068962,2.7050680743,0.1431387807|H,0.9274056694,-1.91529007 15,-0.0897086878|C,0.7019929825,1.3261287308,1.229573842|H,1.566252311 7,2.0315852731,1.0924410477|H,0.2912560555,1.5262443277,2.2588925051|C ,1.188505313,-0.1142856737,1.1572394746|H,2.2988602557,-0.1372659769,0 .9840323933|H,1.0135162642,-0.6138371104,2.1512612272|C,2.6399052065,0 .1049638281,-1.3959457022|C,1.9104473287,2.2620326394,-1.287846675|O,2 .0976921661,3.4576956974,-1.1296168279|O,3.5176457414,-0.7412873259,-1 .3399170143|O,3.0439544782,1.4342293654,-1.1575094382||Version=EM64W-G 09RevC.01|State=1-A|HF=-0.0504198|RMSD=5.704e-009|RMSF=7.690e-006|Dipo le=-2.0558187,-0.7079975,0.2532844|PG=C01 [X(C10H10O3)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:14:46 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\smw110\Desktop\Week_2\3iii_exo_ts_AM1_2.chk ------------------ Exo TS OptFreq AM1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.85120165,-0.6706481612,-0.166197874 C,0,0.4884905944,-0.926902956,0.1233395242 C,0,-0.3784760659,1.6384763657,0.2526067635 C,0,-1.2978998959,0.6510678821,-0.099527874 H,0,-1.4950016639,-1.4547165932,-0.5900287982 H,0,-2.2975198621,0.9197975045,-0.4702277962 C,0,1.1772767774,0.0835379089,-1.6696987657 H,0,0.7399105805,-0.7122056944,-2.2773437751 C,0,0.7260441232,1.4177962505,-1.602726107 H,0,-0.1222235044,1.8367817455,-2.1491855327 H,0,-0.6341068962,2.7050680743,0.1431387807 H,0,0.9274056694,-1.9152900715,-0.0897086878 C,0,0.7019929825,1.3261287308,1.229573842 H,0,1.5662523117,2.0315852731,1.0924410477 H,0,0.2912560555,1.5262443277,2.2588925051 C,0,1.188505313,-0.1142856737,1.1572394746 H,0,2.2988602557,-0.1372659769,0.9840323933 H,0,1.0135162642,-0.6138371104,2.1512612272 C,0,2.6399052065,0.1049638281,-1.3959457022 C,0,1.9104473287,2.2620326394,-1.287846675 O,0,2.0976921661,3.4576956974,-1.1296168279 O,0,3.5176457414,-0.7412873259,-1.3399170143 O,0,3.0439544782,1.4342293654,-1.1575094382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1703 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1705 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1164 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7685 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3942 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7402 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4805 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6914 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.5515 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.8042 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8593 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.7327 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4791 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6933 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.5569 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.7981 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8621 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1166 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3946 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7672 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.6189 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4417 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 99.5928 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 125.9775 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.4127 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9867 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4367 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.6249 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.5822 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.9837 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.987 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4101 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.2462 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.3143 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5197 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2852 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0219 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1582 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5156 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.2479 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.3135 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0245 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1579 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2865 calculate D2E/DX2 analytically ! ! A43 A(7,19,22) 134.8504 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 109.0507 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.0987 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 134.8504 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.05 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0994 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.917 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5508 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.9693 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3658 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.7592 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3407 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.3242 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0066 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3493 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3411 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.5091 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3486 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 170.6744 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.7301 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.4122 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -68.0864 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 170.726 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.4163 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 49.9095 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.9028 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.858 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.7958 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 65.9781 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -57.9771 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.3233 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.3907 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.4356 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.9106 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 68.5456 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.7595 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.9657 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3394 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.3598 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.3351 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.3838 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 68.4818 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -170.7041 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.379 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -52.7554 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 68.0587 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3803 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -170.7541 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -49.94 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.816 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.8398 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8624 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.9471 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.2913 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -66.0065 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.4694 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.8749 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.4229 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0209 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -102.6633 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 106.1849 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 102.6983 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0141 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -151.1377 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -106.1568 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 151.1589 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0072 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,22) 69.0432 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) -111.122 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,22) -26.2 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) 153.6348 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,22) -179.2732 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) 0.5616 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -69.0677 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 111.1004 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 179.2583 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -0.5737 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 26.1757 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -153.6563 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0265 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.103 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.6269 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.0489 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0276 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2977 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.684 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2395 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0305 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -0.9204 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) 178.9491 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 0.9249 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) -178.9424 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 -0.851202 -0.670648 -0.166198 2 6 0 0.488491 -0.926903 0.123340 3 6 0 -0.378476 1.638476 0.252607 4 6 0 -1.297900 0.651068 -0.099528 5 1 0 -1.495002 -1.454717 -0.590029 6 1 0 -2.297520 0.919798 -0.470228 7 6 0 1.177277 0.083538 -1.669699 8 1 0 0.739911 -0.712206 -2.277344 9 6 0 0.726044 1.417796 -1.602726 10 1 0 -0.122224 1.836782 -2.149186 11 1 0 -0.634107 2.705068 0.143139 12 1 0 0.927406 -1.915290 -0.089709 13 6 0 0.701993 1.326129 1.229574 14 1 0 1.566252 2.031585 1.092441 15 1 0 0.291256 1.526244 2.258893 16 6 0 1.188505 -0.114286 1.157239 17 1 0 2.298860 -0.137266 0.984032 18 1 0 1.013516 -0.613837 2.151261 19 6 0 2.639905 0.104964 -1.395946 20 6 0 1.910447 2.262033 -1.287847 21 8 0 2.097692 3.457696 -1.129617 22 8 0 3.517646 -0.741287 -1.339917 23 8 0 3.043954 1.434229 -1.157509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394372 0.000000 3 C 2.393935 2.710998 0.000000 4 C 1.396752 2.393920 1.394387 0.000000 5 H 1.099488 2.172953 3.394776 2.171121 0.000000 6 H 2.171126 3.394772 2.172951 1.099488 2.509324 7 C 2.635154 2.170346 2.921208 2.985637 3.266954 8 H 2.643918 2.423342 3.630034 3.279340 2.897100 9 C 2.985451 2.921190 2.170466 2.635114 3.769606 10 H 3.278849 3.629779 2.423550 2.643715 3.892230 11 H 3.396804 3.801556 1.102247 2.172194 4.310740 12 H 2.172194 1.102245 3.801547 3.396804 2.516050 13 C 2.889240 2.519025 1.489778 2.494352 3.983822 14 H 3.838010 3.294447 2.154489 3.395583 4.935208 15 H 3.465921 3.258438 2.118093 2.975483 4.493684 16 C 2.494279 1.489737 2.519120 2.889194 3.471442 17 H 3.395647 2.154474 3.294901 3.838262 4.313552 18 H 2.975066 2.118048 3.258136 3.465354 3.809778 19 C 3.781756 2.828703 3.765636 4.181535 4.492167 20 C 4.181557 3.765995 2.828602 3.781640 5.089033 21 O 5.164046 4.835714 3.369200 4.524189 6.109861 22 O 4.524316 3.369177 4.835201 5.163981 5.118393 23 O 4.537119 3.707548 3.707179 4.537000 5.410191 6 7 8 9 10 6 H 0.000000 7 C 3.769917 0.000000 8 H 3.892953 1.092579 0.000000 9 C 3.266878 1.410086 2.234325 0.000000 10 H 2.896839 2.234384 2.693889 1.092577 0.000000 11 H 2.516019 3.666048 4.407314 2.560298 2.504136 12 H 4.310761 2.560101 2.503660 3.665956 4.406950 13 C 3.471528 3.189939 4.056441 2.833885 3.515126 14 H 4.313553 3.402294 4.423424 2.889050 3.660197 15 H 3.810202 4.277881 5.078325 3.887531 4.438305 16 C 3.983761 2.833874 3.514983 3.190385 4.056738 17 H 4.935480 2.889462 3.660253 3.403423 4.424428 18 H 4.493017 3.887529 4.438139 4.278153 5.078315 19 C 5.089113 1.488181 2.248246 2.330054 3.346030 20 C 4.491891 2.330062 3.345946 1.488185 2.248220 21 O 5.117969 3.538897 4.533092 2.503286 2.931707 22 O 6.109968 2.503282 2.931796 3.538891 4.533211 23 O 5.410023 2.360337 3.342130 2.360338 3.342178 11 12 13 14 15 11 H 0.000000 12 H 4.882648 0.000000 13 C 2.206123 3.506867 0.000000 14 H 2.489244 4.169344 1.124019 0.000000 15 H 2.592747 4.214828 1.126165 1.800443 0.000000 16 C 3.507003 2.206053 1.522078 2.179829 2.170261 17 H 4.169923 2.489011 2.179862 2.291808 2.902242 18 H 4.214540 2.592902 2.170258 2.902564 2.261237 19 C 4.455163 2.953021 3.484265 3.325157 4.570999 20 C 2.952754 4.455551 2.945112 2.416060 3.967685 21 O 3.106297 5.596423 3.472367 2.693281 4.298338 22 O 5.595880 3.106549 4.336403 4.172904 5.338794 23 O 4.103030 4.103566 3.345839 2.757302 4.388350 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126167 1.800459 0.000000 19 C 2.945061 2.416461 3.967933 0.000000 20 C 3.485188 3.327001 4.571933 2.279636 0.000000 21 O 4.337670 4.175132 5.340129 3.406719 1.220536 22 O 3.471861 2.692772 4.298283 1.220536 3.406718 23 O 3.346439 2.758798 4.389216 1.409629 1.409640 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233967 2.233949 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 2.306809 0.697590 -0.663778 2 6 0 1.370996 1.355288 0.133695 3 6 0 1.370210 -1.355711 0.134761 4 6 0 2.306455 -0.699163 -0.663176 5 1 0 2.915363 1.253404 -1.391518 6 1 0 2.914746 -1.255919 -1.390416 7 6 0 -0.291987 0.704886 -1.099945 8 1 0 0.066271 1.346571 -1.908413 9 6 0 -0.292234 -0.705199 -1.099759 10 1 0 0.065970 -1.347317 -1.907905 11 1 0 1.211131 -2.441536 0.031680 12 1 0 1.212475 2.441111 0.029759 13 6 0 0.965462 -0.760564 1.439146 14 1 0 -0.045604 -1.144789 1.744981 15 1 0 1.692051 -1.130268 2.216086 16 6 0 0.966242 0.761513 1.438655 17 1 0 -0.044265 1.147019 1.744725 18 1 0 1.693625 1.130968 2.214973 19 6 0 -1.424832 1.139968 -0.238522 20 6 0 -1.425339 -1.139668 -0.238362 21 8 0 -1.886437 -2.218505 0.098098 22 8 0 -1.885378 2.219056 0.097892 23 8 0 -2.077242 0.000338 0.273980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200840 0.8808664 0.6754200 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 470.5609209646 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\smw110\Desktop\Week_2\3iii_exo_ts_AM1_2.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) = -0.504198397347E-01 A.U. after 2 cycles Convg = 0.1004D-08 -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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=9.05D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148973 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829379 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205196 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829374 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861879 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861893 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897094 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151510 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892498 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677292 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263255 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264538 Mulliken atomic charges: 1 1 C -0.148973 2 C -0.080723 3 C -0.080725 4 C -0.148965 5 H 0.140075 6 H 0.140074 7 C -0.205169 8 H 0.170621 9 C -0.205196 10 H 0.170626 11 H 0.138121 12 H 0.138107 13 C -0.151513 14 H 0.107487 15 H 0.102906 16 C -0.151510 17 H 0.107502 18 H 0.102898 19 C 0.322708 20 C 0.322700 21 O -0.263255 22 O -0.263259 23 O -0.264538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008898 2 C 0.057384 3 C 0.057396 4 C -0.008892 7 C -0.034548 9 C -0.034570 13 C 0.058880 16 C 0.058890 19 C 0.322708 20 C 0.322700 21 O -0.263255 22 O -0.263259 23 O -0.264538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157075 2 C -0.119492 3 C -0.119450 4 C -0.157073 5 H 0.140655 6 H 0.140649 7 C -0.136014 8 H 0.094447 9 C -0.136109 10 H 0.094462 11 H 0.098367 12 H 0.098365 13 C -0.063193 14 H 0.057103 15 H 0.058152 16 C -0.063159 17 H 0.057122 18 H 0.058136 19 C 1.154948 20 C 1.155036 21 O -0.718168 22 O -0.718129 23 O -0.819597 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C -0.021127 3 C -0.021083 4 C -0.016424 5 H 0.000000 6 H 0.000000 7 C -0.041567 8 H 0.000000 9 C -0.041647 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052062 14 H 0.000000 15 H 0.000000 16 C 0.052099 17 H 0.000000 18 H 0.000000 19 C 1.154948 20 C 1.155036 21 O -0.718168 22 O -0.718129 23 O -0.819597 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0011 Z= -1.7789 Tot= 5.5639 N-N= 4.705609209646D+02 E-N=-8.432732176840D+02 KE=-4.715051423557D+01 Exact polarizability: 112.808 0.005 122.737 -7.071 -0.006 70.264 Approx polarizability: 87.613 0.008 117.866 -8.108 -0.009 51.675 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 --- -812.1675 -1.9635 -1.4602 -0.1506 -0.0046 0.9174 Low frequencies --- 1.4610 60.8377 123.8616 ****** 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 -- -812.1675 60.8377 123.8616 Red. masses -- 7.0433 4.4892 7.1648 Frc consts -- 2.7373 0.0098 0.0648 IR Inten -- 96.9077 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2119 167.4964 218.9212 Red. masses -- 8.3661 14.3991 4.4324 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1504 0.3664 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7450 257.8179 359.4456 Red. masses -- 3.8325 1.9112 3.0029 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3478 0.1318 2.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6297 446.5899 500.8150 Red. masses -- 11.0353 7.0447 2.1240 Frc consts -- 0.9921 0.8278 0.3139 IR Inten -- 19.5842 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 5 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 9 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 11 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 12 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 18 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 22 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9112 581.9229 601.5164 Red. masses -- 6.2301 5.5739 5.5631 Frc consts -- 1.1303 1.1121 1.1859 IR Inten -- 17.4588 0.4699 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 8 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 10 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 23 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2428 698.0975 734.5346 Red. masses -- 6.7828 12.1761 6.0656 Frc consts -- 1.8167 3.4962 1.9282 IR Inten -- 9.2671 0.8734 4.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.13 0.02 -0.01 0.02 0.00 0.04 0.00 0.02 3 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 6 1 0.07 0.06 0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 7 6 0.05 0.03 0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 8 1 0.29 -0.08 0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 9 6 0.05 -0.03 0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 10 1 0.29 0.08 0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 11 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 12 1 0.23 0.17 0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 -0.09 0.06 -0.30 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 0.09 0.11 0.02 22 8 0.05 0.05 0.08 0.13 -0.38 -0.07 -0.09 0.11 -0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5564 802.3392 819.7728 Red. masses -- 5.8262 1.1455 1.2140 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5771 72.0911 0.3774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 -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 -- 877.5782 891.9346 971.0850 Red. masses -- 1.5090 1.1532 1.4852 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2840 13.6423 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 -0.01 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 0.00 0.00 25 26 27 A A A Frequencies -- 976.7595 984.8527 996.8610 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0541 2.7329 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1380 1063.8631 1068.9944 Red. masses -- 1.6383 2.0730 2.1181 Frc consts -- 1.0828 1.3824 1.4261 IR Inten -- 0.0562 1.9144 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 -0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 -0.01 0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 0.08 -0.08 -0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 -0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.04 -0.08 0.03 0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 11 1 0.17 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 12 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 -0.03 -0.04 0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9849 1099.5995 1101.8521 Red. masses -- 1.1726 5.1551 1.6994 Frc consts -- 0.8298 3.6724 1.2156 IR Inten -- 3.2183 2.8550 9.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 0.00 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 0.01 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6218 1167.5017 1182.3637 Red. masses -- 1.1602 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3483 3.2324 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.6923 1203.0993 1208.2610 Red. masses -- 1.4774 1.5013 2.0276 Frc consts -- 1.2507 1.2803 1.7441 IR Inten -- 92.0240 0.8589 162.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 -0.01 0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 -0.02 0.01 0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 0.02 0.01 -0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 -0.01 -0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 0.10 -0.26 -0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 -0.10 -0.26 0.09 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 0.02 8 1 -0.11 0.12 0.08 0.07 -0.01 0.03 -0.21 0.21 0.11 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 -0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 0.21 0.21 -0.11 11 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 0.25 0.01 -0.42 12 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 -0.25 0.02 0.42 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 0.01 0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 -0.04 0.19 0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 0.01 -0.02 -0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 0.01 -0.01 17 1 -0.03 -0.18 0.06 0.01 0.06 0.04 0.04 0.19 -0.07 18 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 -0.01 -0.02 0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 0.08 0.10 -0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 -0.08 0.10 0.07 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7571 1304.0082 1335.8894 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2021 0.0544 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 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 43 44 45 A A A Frequencies -- 1391.5440 1401.5356 1409.4319 Red. masses -- 8.1488 1.1166 3.5021 Frc consts -- 9.2969 1.2923 4.0988 IR Inten -- 220.3941 5.3837 1.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.19 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1929 1442.4068 1470.7888 Red. masses -- 1.1212 2.2879 6.0538 Frc consts -- 1.3230 2.8045 7.7157 IR Inten -- 3.2338 2.8764 95.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1439 1665.7295 1691.7520 Red. masses -- 4.5789 9.5868 8.3909 Frc consts -- 6.4327 15.6723 14.1493 IR Inten -- 1.8993 14.3243 17.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 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 -- 2098.6492 2176.0263 2980.7326 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9077 5.6898 IR Inten -- 632.3390 202.3259 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 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 -- 3003.4075 3071.9398 3073.1759 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0999 11.7116 4.7072 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 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 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 -- 3165.2244 3166.3917 3186.6551 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6783 4.6827 32.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.10 0.69 0.07 0.10 0.67 0.07 -0.02 -0.11 -0.01 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 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 61 62 63 A A A Frequencies -- 3196.8564 3224.5071 3230.6044 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2387 46.3285 82.8265 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 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 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1479.194232048.825042672.02797 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.2 (Joules/Mol) 116.27802 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 178.21 200.29 240.99 314.98 (Kelvin) 337.75 370.94 517.16 562.03 642.54 720.56 798.39 837.26 865.45 970.08 1004.41 1056.83 1110.10 1154.39 1179.47 1262.64 1283.29 1397.17 1405.34 1416.98 1434.26 1523.86 1530.66 1538.04 1576.88 1582.08 1585.32 1669.87 1679.77 1701.16 1724.65 1730.99 1738.42 1788.05 1876.17 1922.04 2002.12 2016.49 2027.86 2036.14 2075.30 2116.13 2221.68 2396.61 2434.05 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.05 4555.73 4584.88 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165110D-68 -68.782227 -158.376931 Total V=0 0.281872D+17 16.450052 37.877645 Vib (Bot) 0.173550D-82 -82.760575 -190.563266 Vib (Bot) 1 0.339399D+01 0.530710 1.222006 Vib (Bot) 2 0.164839D+01 0.217059 0.499798 Vib (Bot) 3 0.146093D+01 0.164629 0.379073 Vib (Bot) 4 0.120414D+01 0.080678 0.185767 Vib (Bot) 5 0.903946D+00 -0.043857 -0.100985 Vib (Bot) 6 0.837274D+00 -0.077132 -0.177603 Vib (Bot) 7 0.754174D+00 -0.122529 -0.282133 Vib (Bot) 8 0.510114D+00 -0.292333 -0.673121 Vib (Bot) 9 0.459387D+00 -0.337821 -0.777862 Vib (Bot) 10 0.385053D+00 -0.414479 -0.954373 Vib (Bot) 11 0.327934D+00 -0.484214 -1.114943 Vib (Bot) 12 0.281472D+00 -0.550565 -1.267723 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341875 Vib (Bot) 14 0.247852D+00 -0.605808 -1.394925 Vib (V=0) 0.296281D+03 2.471704 5.691310 Vib (V=0) 1 0.393062D+01 0.594461 1.368798 Vib (V=0) 2 0.222255D+01 0.346852 0.798656 Vib (V=0) 3 0.204412D+01 0.310507 0.714969 Vib (V=0) 4 0.180382D+01 0.256194 0.589909 Vib (V=0) 5 0.153301D+01 0.185546 0.427236 Vib (V=0) 6 0.147521D+01 0.168853 0.388798 Vib (V=0) 7 0.140486D+01 0.147634 0.339940 Vib (V=0) 8 0.121429D+01 0.084324 0.194163 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113108D+01 0.053495 0.123176 Vib (V=0) 11 0.109795D+01 0.040581 0.093442 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007695 -0.000006546 -0.000005708 2 6 -0.000007554 -0.000020633 -0.000002728 3 6 -0.000007291 -0.000023048 0.000006436 4 6 0.000007296 0.000019249 -0.000005513 5 1 0.000000789 -0.000000662 0.000000022 6 1 -0.000000628 0.000000188 0.000001632 7 6 -0.000012608 -0.000019720 -0.000006427 8 1 0.000003553 -0.000004031 -0.000001082 9 6 -0.000007713 0.000026965 0.000006038 10 1 0.000000443 -0.000001925 -0.000001054 11 1 0.000009042 0.000000788 0.000001980 12 1 0.000004082 -0.000002376 0.000000372 13 6 -0.000003981 0.000016266 -0.000003094 14 1 -0.000002508 0.000005262 0.000001647 15 1 0.000000404 -0.000002907 0.000000111 16 6 0.000007617 0.000011439 0.000005468 17 1 -0.000000202 -0.000001237 -0.000001530 18 1 0.000001678 0.000002064 0.000001847 19 6 0.000011624 -0.000004152 0.000001832 20 6 0.000004955 0.000003060 0.000000217 21 8 -0.000000358 -0.000003713 0.000000256 22 8 -0.000001018 -0.000000239 -0.000002278 23 8 0.000000071 0.000005907 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026965 RMS 0.000007690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020351 RMS 0.000003614 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 --- -0.06891 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33625 Eigenvalues --- 0.34302 0.35234 0.35280 0.35700 0.36326 Eigenvalues --- 0.37293 0.38078 0.38879 0.39482 0.40228 Eigenvalues --- 0.40625 0.43482 0.50260 0.53255 0.60946 Eigenvalues --- 0.67509 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 0.56838 0.56831 -0.14905 -0.13631 0.13625 R1 R7 R2 D3 D33 1 -0.13098 -0.13098 0.12989 -0.11396 0.11394 Angle between quadratic step and forces= 78.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027311 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R2 2.63948 0.00001 0.00000 0.00002 0.00002 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10136 0.00000 0.00000 0.00009 0.00009 4.10145 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 2.81520 0.00002 0.00000 0.00005 0.00005 2.81524 R7 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 4.10159 0.00000 0.00000 -0.00013 -0.00013 4.10145 R9 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66468 0.00002 0.00000 0.00005 0.00005 2.66472 R14 2.81225 0.00001 0.00000 0.00002 0.00002 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87631 0.00001 0.00000 0.00001 0.00001 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 A1 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A4 1.61862 0.00000 0.00000 -0.00010 -0.00010 1.61852 A5 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A6 2.08901 0.00000 0.00000 0.00006 0.00006 2.08907 A7 1.70260 0.00000 0.00000 0.00004 0.00004 1.70263 A8 1.74191 0.00000 0.00000 -0.00008 -0.00008 1.74184 A9 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A10 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A11 2.10276 0.00000 0.00000 0.00006 0.00006 2.10281 A12 2.08904 0.00001 0.00000 0.00003 0.00003 2.08907 A13 1.70269 0.00000 0.00000 -0.00005 -0.00005 1.70263 A14 1.74181 0.00000 0.00000 0.00003 0.00003 1.74184 A15 2.02217 -0.00001 0.00000 -0.00008 -0.00008 2.02209 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A19 1.56414 0.00000 0.00000 0.00008 0.00008 1.56423 A20 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A21 1.73822 0.00000 0.00000 -0.00006 -0.00006 1.73816 A22 2.19872 0.00000 0.00000 0.00006 0.00006 2.19878 A23 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10155 A24 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A25 1.87512 0.00000 0.00000 0.00004 0.00004 1.87516 A26 1.56425 0.00000 0.00000 -0.00002 -0.00002 1.56423 A27 1.73804 0.00000 0.00000 0.00012 0.00012 1.73816 A28 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A29 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A30 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A31 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A32 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A33 1.98129 0.00000 0.00000 -0.00004 -0.00004 1.98125 A34 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A35 1.92024 0.00000 0.00000 0.00006 0.00006 1.92031 A36 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A37 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A38 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A39 1.87297 0.00000 0.00000 0.00002 0.00002 1.87300 A40 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A41 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90514 A42 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A43 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A48 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.19644 0.00000 0.00000 0.00002 0.00002 -1.19642 D2 -2.94907 0.00000 0.00000 0.00003 0.00003 -2.94904 D3 0.59980 -0.00001 0.00000 -0.00012 -0.00012 0.59968 D4 1.77603 0.00000 0.00000 0.00001 0.00001 1.77605 D5 0.02340 0.00000 0.00000 0.00002 0.00002 0.02342 D6 -2.71092 0.00000 0.00000 -0.00012 -0.00012 -2.71104 D7 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D8 2.97316 0.00000 0.00000 -0.00004 -0.00004 2.97312 D9 -2.97301 0.00000 0.00000 -0.00011 -0.00011 -2.97312 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.19571 0.00000 0.00000 0.00024 0.00024 -1.19547 D12 1.03583 0.00000 0.00000 0.00032 0.00032 1.03615 D13 2.97883 0.00000 0.00000 0.00028 0.00028 2.97911 D14 0.92031 0.00000 0.00000 0.00026 0.00026 0.92058 D15 -3.13133 0.00000 0.00000 0.00034 0.00034 -3.13099 D16 -1.18833 0.00000 0.00000 0.00030 0.00030 -1.18804 D17 2.97973 0.00000 0.00000 0.00022 0.00022 2.97995 D18 -1.07192 0.00000 0.00000 0.00030 0.00030 -1.07162 D19 0.87109 0.00000 0.00000 0.00025 0.00025 0.87134 D20 -0.57426 0.00000 0.00000 0.00041 0.00041 -0.57385 D21 -2.73769 0.00000 0.00000 0.00039 0.00039 -2.73730 D22 1.53233 0.00000 0.00000 0.00042 0.00042 1.53274 D23 1.15153 0.00000 0.00000 0.00027 0.00027 1.15180 D24 -1.01189 0.00000 0.00000 0.00025 0.00025 -1.01165 D25 -3.02506 0.00000 0.00000 0.00027 0.00027 -3.02479 D26 2.95643 0.00000 0.00000 0.00026 0.00026 2.95669 D27 0.79300 0.00000 0.00000 0.00024 0.00024 0.79324 D28 -1.22017 0.00000 0.00000 0.00027 0.00027 -1.21990 D29 1.19635 0.00000 0.00000 0.00007 0.00007 1.19642 D30 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D31 2.94901 0.00000 0.00000 0.00004 0.00004 2.94904 D32 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D33 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D34 2.71111 0.00000 0.00000 -0.00007 -0.00007 2.71104 D35 -1.03644 0.00000 0.00000 0.00029 0.00029 -1.03615 D36 1.19523 0.00000 0.00000 0.00024 0.00024 1.19547 D37 -2.97935 0.00000 0.00000 0.00024 0.00024 -2.97911 D38 3.13075 0.00000 0.00000 0.00023 0.00023 3.13099 D39 -0.92076 0.00000 0.00000 0.00018 0.00018 -0.92058 D40 1.18785 0.00000 0.00000 0.00019 0.00019 1.18803 D41 1.07129 0.00001 0.00000 0.00033 0.00033 1.07162 D42 -2.98022 0.00001 0.00000 0.00027 0.00027 -2.97995 D43 -0.87162 0.00001 0.00000 0.00028 0.00028 -0.87134 D44 2.73695 0.00000 0.00000 0.00034 0.00034 2.73730 D45 -1.53309 0.00000 0.00000 0.00035 0.00035 -1.53274 D46 0.57356 0.00000 0.00000 0.00029 0.00029 0.57385 D47 1.01137 0.00000 0.00000 0.00028 0.00028 1.01165 D48 3.02450 0.00000 0.00000 0.00029 0.00029 3.02479 D49 -1.15203 0.00000 0.00000 0.00023 0.00023 -1.15180 D50 -0.79359 0.00000 0.00000 0.00035 0.00035 -0.79324 D51 1.21955 0.00000 0.00000 0.00036 0.00036 1.21990 D52 -2.95699 0.00000 0.00000 0.00030 0.00030 -2.95669 D53 0.00037 0.00000 0.00000 -0.00036 -0.00036 0.00000 D54 -1.79181 0.00000 0.00000 -0.00034 -0.00034 -1.79216 D55 1.85328 0.00000 0.00000 -0.00022 -0.00022 1.85306 D56 1.79242 0.00000 0.00000 -0.00027 -0.00027 1.79216 D57 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D58 -2.63785 0.00000 0.00000 -0.00012 -0.00012 -2.63797 D59 -1.85279 0.00000 0.00000 -0.00027 -0.00027 -1.85306 D60 2.63822 0.00000 0.00000 -0.00025 -0.00025 2.63797 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 1.20503 0.00000 0.00000 0.00024 0.00024 1.20527 D63 -1.93945 0.00000 0.00000 0.00020 0.00020 -1.93924 D64 -0.45728 0.00000 0.00000 0.00019 0.00019 -0.45709 D65 2.68143 0.00000 0.00000 0.00015 0.00015 2.68159 D66 -3.12891 0.00000 0.00000 0.00016 0.00016 -3.12875 D67 0.00980 0.00000 0.00000 0.00012 0.00012 0.00992 D68 -1.20546 0.00000 0.00000 0.00019 0.00019 -1.20527 D69 1.93907 0.00000 0.00000 0.00018 0.00018 1.93924 D70 3.12865 0.00000 0.00000 0.00010 0.00010 3.12875 D71 -0.01001 0.00000 0.00000 0.00009 0.00009 -0.00992 D72 0.45685 0.00000 0.00000 0.00023 0.00023 0.45709 D73 -2.68181 0.00000 0.00000 0.00022 0.00022 -2.68159 D74 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D75 2.16601 0.00000 0.00000 -0.00047 -0.00047 2.16554 D76 -2.08788 0.00000 0.00000 -0.00050 -0.00050 -2.08838 D77 -2.16506 0.00000 0.00000 -0.00048 -0.00048 -2.16554 D78 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D79 2.02978 0.00000 0.00000 -0.00051 -0.00051 2.02927 D80 2.08888 0.00000 0.00000 -0.00050 -0.00050 2.08838 D81 -2.02876 0.00000 0.00000 -0.00050 -0.00050 -2.02927 D82 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D83 -0.01606 0.00000 0.00000 -0.00007 -0.00007 -0.01613 D84 3.12325 0.00000 0.00000 -0.00010 -0.00010 3.12316 D85 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D86 -3.12313 0.00000 0.00000 -0.00002 -0.00002 -3.12316 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.164859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1703 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7685 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3942 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7402 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4805 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6914 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5515 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.8042 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8593 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7327 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4791 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6933 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5569 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7981 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8621 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1166 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3946 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7672 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6189 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4417 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.5928 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9775 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4127 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9867 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4367 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6249 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5822 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9837 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.987 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4101 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2462 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3143 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5197 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2852 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0219 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1582 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5156 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2479 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3135 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0245 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1579 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2865 -DE/DX = 0.0 ! ! A43 A(7,19,22) 134.8504 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0507 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.0987 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.8504 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.05 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0994 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.917 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5508 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9693 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3658 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7592 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3242 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0066 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5091 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3486 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.6744 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7301 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4122 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -68.0864 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.726 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4163 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 49.9095 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.9028 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.858 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.7958 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9781 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9771 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3233 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.3907 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4356 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.9106 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5456 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7595 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9657 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3394 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3351 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3838 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4818 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.7041 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.379 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.7554 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0587 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3803 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7541 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.94 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.816 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8398 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8624 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9471 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.2913 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -66.0065 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4694 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8749 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4229 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0209 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6633 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1849 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.6983 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0141 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1377 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.1568 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.1589 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0072 -DE/DX = 0.0 ! ! D62 D(2,7,19,22) 69.0432 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -111.122 -DE/DX = 0.0 ! ! D64 D(8,7,19,22) -26.2 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 153.6348 -DE/DX = 0.0 ! ! D66 D(9,7,19,22) -179.2732 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) 0.5616 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -69.0677 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 111.1004 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 179.2583 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -0.5737 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 26.1757 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -153.6563 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0265 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.103 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6269 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0489 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0276 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2977 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.684 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2395 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0305 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) -0.9204 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) 178.9491 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) 0.9249 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) -178.9424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C10H10O3|SMW110|31-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Exo TS OptFreq AM1||0,1|C,-0.85120165,-0.6706481612,-0.166197874|C,0.4884905944,-0.9 26902956,0.1233395242|C,-0.3784760659,1.6384763657,0.2526067635|C,-1.2 978998959,0.6510678821,-0.099527874|H,-1.4950016639,-1.4547165932,-0.5 900287982|H,-2.2975198621,0.9197975045,-0.4702277962|C,1.1772767774,0. 0835379089,-1.6696987657|H,0.7399105805,-0.7122056944,-2.2773437751|C, 0.7260441232,1.4177962505,-1.602726107|H,-0.1222235044,1.8367817455,-2 .1491855327|H,-0.6341068962,2.7050680743,0.1431387807|H,0.9274056694,- 1.9152900715,-0.0897086878|C,0.7019929825,1.3261287308,1.229573842|H,1 .5662523117,2.0315852731,1.0924410477|H,0.2912560555,1.5262443277,2.25 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:14:49 2012.