Entering Link 1 = C:\G09W\l1.exe PID= 524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Nov-2009 ****************************************** %chk=F:\physical comp\4_TS_EXO_OPT2.chk --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-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=2,116=1/1,2,3; 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=4,14=-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=1,116=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=1,14=-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; ------------- 4_ts_exo_opt2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37229 -1.36295 0.10738 C 0.38601 -0.68665 -1.14232 C 0.38581 0.68649 -1.14249 C -1.3728 1.36266 0.10688 C -2.29789 0.69833 -0.65463 C -2.29767 -0.69924 -0.65435 H 0.0763 -1.32068 -1.93776 H -2.85204 -1.22592 -1.4073 H -1.24327 2.42266 -0.00736 H -2.8524 1.22452 -1.40782 H -1.2424 -2.42295 -0.00641 H 0.07601 1.32026 -1.9381 C -0.94105 -0.77925 1.44159 H 0.01113 -1.17734 1.75632 H -1.66933 -1.12399 2.16788 C -0.94157 0.77958 1.44141 H -1.67035 1.12402 2.16734 H 0.01025 1.17841 1.75632 C 1.43804 -1.14435 -0.2051 C 1.43767 1.14464 -0.20517 O 1.96726 0.00021 0.39261 O 1.81741 -2.23885 0.07234 O 1.81665 2.23932 0.07226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2607 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3701 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.5065 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.074 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.5188 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8361 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3731 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.7277 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0633 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.6376 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.9062 calculate D2E/DX2 analytically ! ! R12 R(2,19) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(3,4) 2.2607 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.7277 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.6376 calculate D2E/DX2 analytically ! ! R16 R(3,12) 1.0633 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.9064 calculate D2E/DX2 analytically ! ! R18 R(3,20) 1.4815 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.3701 calculate D2E/DX2 analytically ! ! R20 R(4,9) 1.074 calculate D2E/DX2 analytically ! ! R21 R(4,12) 2.5065 calculate D2E/DX2 analytically ! ! R22 R(4,16) 1.5189 calculate D2E/DX2 analytically ! ! R23 R(4,20) 2.8361 calculate D2E/DX2 analytically ! ! R24 R(5,6) 1.3976 calculate D2E/DX2 analytically ! ! R25 R(5,10) 1.0731 calculate D2E/DX2 analytically ! ! R26 R(5,12) 2.7694 calculate D2E/DX2 analytically ! ! R27 R(6,7) 2.7693 calculate D2E/DX2 analytically ! ! R28 R(6,8) 1.0731 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R32 R(13,19) 2.9163 calculate D2E/DX2 analytically ! ! R33 R(14,19) 2.4258 calculate D2E/DX2 analytically ! ! R34 R(14,21) 2.6595 calculate D2E/DX2 analytically ! ! R35 R(14,22) 2.688 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.0848 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.079 calculate D2E/DX2 analytically ! ! R38 R(16,20) 2.9164 calculate D2E/DX2 analytically ! ! R39 R(18,20) 2.4261 calculate D2E/DX2 analytically ! ! R40 R(18,21) 2.6604 calculate D2E/DX2 analytically ! ! R41 R(18,23) 2.6879 calculate D2E/DX2 analytically ! ! R42 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R43 R(19,22) 1.1911 calculate D2E/DX2 analytically ! ! R44 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R45 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(6,1,11) 120.0607 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 119.604 calculate D2E/DX2 analytically ! ! A3 A(11,1,13) 115.9794 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 126.594 calculate D2E/DX2 analytically ! ! A5 A(3,2,19) 108.0075 calculate D2E/DX2 analytically ! ! A6 A(7,2,19) 119.7283 calculate D2E/DX2 analytically ! ! A7 A(2,3,12) 126.5961 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 108.0025 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 119.7314 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 120.0597 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.5989 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 115.9841 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.9916 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.082 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.3768 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9898 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 120.0831 calculate D2E/DX2 analytically ! ! A18 A(5,6,8) 119.3771 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 111.4085 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 105.9858 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 112.5891 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.2546 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 111.6714 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.5215 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 112.5876 calculate D2E/DX2 analytically ! ! A26 A(4,16,17) 105.9827 calculate D2E/DX2 analytically ! ! A27 A(4,16,18) 111.407 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 108.5223 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 111.6732 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.2581 calculate D2E/DX2 analytically ! ! A31 A(2,19,21) 106.6718 calculate D2E/DX2 analytically ! ! A32 A(2,19,22) 131.1029 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 122.2154 calculate D2E/DX2 analytically ! ! A34 A(3,20,21) 106.6692 calculate D2E/DX2 analytically ! ! A35 A(3,20,23) 131.1044 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 122.2165 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 110.1951 calculate D2E/DX2 analytically ! ! D1 D(11,1,6,5) -169.433 calculate D2E/DX2 analytically ! ! D2 D(11,1,6,8) -3.7145 calculate D2E/DX2 analytically ! ! D3 D(13,1,6,5) 34.93 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,8) -159.3516 calculate D2E/DX2 analytically ! ! D5 D(6,1,13,14) -159.1887 calculate D2E/DX2 analytically ! ! D6 D(6,1,13,15) 85.6566 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,16) -32.8382 calculate D2E/DX2 analytically ! ! D8 D(11,1,13,14) 44.2122 calculate D2E/DX2 analytically ! ! D9 D(11,1,13,15) -70.9425 calculate D2E/DX2 analytically ! ! D10 D(11,1,13,16) 170.5627 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,12) -0.0066 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,20) -152.9827 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,12) 152.9687 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,20) -0.0074 calculate D2E/DX2 analytically ! ! D15 D(3,2,19,21) 4.0433 calculate D2E/DX2 analytically ! ! D16 D(3,2,19,22) -177.1139 calculate D2E/DX2 analytically ! ! D17 D(7,2,19,21) 159.2024 calculate D2E/DX2 analytically ! ! D18 D(7,2,19,22) -21.9548 calculate D2E/DX2 analytically ! ! D19 D(2,3,20,21) -4.0307 calculate D2E/DX2 analytically ! ! D20 D(2,3,20,23) 177.1255 calculate D2E/DX2 analytically ! ! D21 D(12,3,20,21) -159.1905 calculate D2E/DX2 analytically ! ! D22 D(12,3,20,23) 21.9657 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 169.433 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) 3.7129 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,6) -34.9327 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,10) 159.3471 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,13) 32.8644 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,17) -85.6287 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,18) 159.215 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,13) -170.5404 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) 70.9664 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,18) -44.1898 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) -165.8247 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 165.8183 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,8) -0.0024 calculate D2E/DX2 analytically ! ! D37 D(1,13,16,4) -0.018 calculate D2E/DX2 analytically ! ! D38 D(1,13,16,17) 116.9755 calculate D2E/DX2 analytically ! ! D39 D(1,13,16,18) -126.2254 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,4) 126.1912 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -116.8153 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) -0.0163 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,4) -117.0155 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -0.022 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 116.777 calculate D2E/DX2 analytically ! ! D46 D(2,19,21,20) -6.7221 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) 174.3086 calculate D2E/DX2 analytically ! ! D48 D(3,20,21,19) 6.7175 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) -174.3122 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 -1.372289 -1.362948 0.107377 2 6 0 0.386014 -0.686648 -1.142320 3 6 0 0.385810 0.686491 -1.142492 4 6 0 -1.372795 1.362663 0.106879 5 6 0 -2.297892 0.698327 -0.654628 6 6 0 -2.297671 -0.699241 -0.654349 7 1 0 0.076298 -1.320680 -1.937757 8 1 0 -2.852039 -1.225918 -1.407301 9 1 0 -1.243268 2.422663 -0.007358 10 1 0 -2.852396 1.224524 -1.407816 11 1 0 -1.242395 -2.422953 -0.006412 12 1 0 0.076007 1.320260 -1.938099 13 6 0 -0.941052 -0.779245 1.441588 14 1 0 0.011127 -1.177338 1.756324 15 1 0 -1.669325 -1.123993 2.167880 16 6 0 -0.941572 0.779576 1.441408 17 1 0 -1.670351 1.124022 2.167338 18 1 0 0.010247 1.178410 1.756321 19 6 0 1.438042 -1.144345 -0.205097 20 6 0 1.437665 1.144637 -0.205172 21 8 0 1.967258 0.000205 0.392614 22 8 0 1.817407 -2.238852 0.072337 23 8 0 1.816652 2.239322 0.072263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260698 0.000000 3 C 2.975447 1.373139 0.000000 4 C 2.725611 2.975497 2.260714 0.000000 5 C 2.384585 3.059306 2.727711 1.370051 0.000000 6 C 1.370060 2.727717 3.059347 2.384599 1.397568 7 H 2.506544 1.063316 2.181050 3.671612 3.370399 8 H 2.121954 3.293329 3.769761 3.343898 2.139232 9 H 3.789546 3.689243 2.637559 1.073977 2.122387 10 H 3.343881 3.769664 3.293304 2.121934 1.073150 11 H 1.073979 2.637567 3.689224 3.789555 3.358072 12 H 3.671667 2.181066 1.063312 2.506543 2.769385 13 C 1.518813 2.906245 3.253677 2.560395 2.901440 14 H 2.160397 2.963689 3.466609 3.329792 3.829148 15 H 2.095472 3.920856 4.296510 3.243318 3.417967 16 C 2.560384 3.253913 2.906398 1.518852 2.497914 17 H 3.243039 4.296626 3.920996 2.095467 2.922074 18 H 3.330003 3.467241 2.964144 2.160420 3.372041 19 C 2.836087 1.481431 2.310381 3.779315 4.189835 20 C 3.779089 2.310372 1.481508 2.836124 3.788877 21 O 3.618304 2.308273 2.308358 3.618548 4.446976 22 O 3.307960 2.435901 3.476048 4.811392 5.107953 23 O 4.811125 3.476095 2.436026 3.307915 4.453370 6 7 8 9 10 6 C 0.000000 7 H 2.769305 0.000000 8 H 1.073149 2.977502 0.000000 9 H 3.358072 4.413651 4.226124 0.000000 10 H 2.139230 3.916140 2.450442 2.446653 0.000000 11 H 2.122407 2.585353 2.446699 4.845616 4.226124 12 H 3.370571 2.640940 3.916404 2.585254 2.977568 13 C 2.497953 3.570452 3.459416 3.527463 3.973340 14 H 3.372013 3.697435 4.267154 4.200487 4.896988 15 H 2.922364 4.465662 3.767110 4.182338 4.438557 16 C 2.901396 4.106810 3.973290 2.211262 3.459379 17 H 3.417563 5.087156 4.438091 2.568691 3.766836 18 H 3.829280 4.460496 4.897140 2.496003 4.267155 19 C 3.788865 2.210781 4.456091 4.466774 5.046378 20 C 4.189795 3.306503 5.046405 2.976555 4.456160 21 O 4.446906 3.278886 5.288544 4.041752 5.288626 22 O 4.453352 2.813357 5.001909 5.577079 5.999407 23 O 5.107913 4.443268 5.999473 3.066442 5.002045 11 12 13 14 15 11 H 0.000000 12 H 4.413756 0.000000 13 C 2.211173 4.106655 0.000000 14 H 2.496019 4.459929 1.078972 0.000000 15 H 2.568484 5.087202 1.084773 1.730937 0.000000 16 C 3.527445 3.570557 1.558821 2.199163 2.163553 17 H 4.182029 4.465746 2.163565 2.879680 2.248015 18 H 4.200733 3.697727 2.199191 2.355748 2.879480 19 C 2.976417 3.306465 2.916326 2.425767 3.909880 20 C 4.466534 2.210880 3.474397 3.357684 4.520116 21 O 4.041385 3.278963 3.188441 2.659466 4.200015 22 O 3.066347 4.443153 3.407990 2.687987 4.217998 23 O 5.576806 2.813552 4.311813 4.215394 5.277834 16 17 18 19 20 16 C 0.000000 17 H 1.084775 0.000000 18 H 1.078980 1.730983 0.000000 19 C 3.474912 4.520624 3.358713 0.000000 20 C 2.916379 3.910114 2.426132 2.288982 0.000000 21 O 3.188837 4.200572 2.660405 1.395465 1.395543 22 O 4.312450 5.278485 4.216552 1.191148 3.416023 23 O 3.407817 4.218107 2.687877 3.416062 1.191191 21 22 23 21 O 0.000000 22 O 2.266806 0.000000 23 O 2.266926 4.478174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372289 -1.362948 0.107377 2 6 0 0.386014 -0.686648 -1.142320 3 6 0 0.385810 0.686491 -1.142492 4 6 0 -1.372795 1.362663 0.106879 5 6 0 -2.297892 0.698327 -0.654628 6 6 0 -2.297671 -0.699241 -0.654349 7 1 0 0.076298 -1.320680 -1.937757 8 1 0 -2.852039 -1.225919 -1.407301 9 1 0 -1.243269 2.422663 -0.007358 10 1 0 -2.852396 1.224523 -1.407816 11 1 0 -1.242394 -2.422953 -0.006412 12 1 0 0.076007 1.320260 -1.938099 13 6 0 -0.941052 -0.779245 1.441588 14 1 0 0.011127 -1.177338 1.756324 15 1 0 -1.669325 -1.123993 2.167880 16 6 0 -0.941572 0.779576 1.441408 17 1 0 -1.670351 1.124022 2.167338 18 1 0 0.010247 1.178410 1.756321 19 6 0 1.438042 -1.144345 -0.205097 20 6 0 1.437665 1.144637 -0.205172 21 8 0 1.967258 0.000205 0.392614 22 8 0 1.817407 -2.238852 0.072337 23 8 0 1.816651 2.239322 0.072263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022720 0.9008942 0.6866011 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 472.1815038149 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=895364. SCF Done: E(RAM1) = -0.316292413054E-01 A.U. after 16 cycles Convg = 0.6147D-08 -V/T = 0.9998 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.32D-02 Max=1.04D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.81D-03 Max=3.56D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.31D-04 Max=6.93D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.75D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.48D-05 Max=3.66D-04 LinEq1: Iter= 5 NonCon= 41 RMS=4.76D-06 Max=6.00D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.00D-06 Max=1.24D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.61D-07 Max=3.59D-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 -- -1.57552 -1.47822 -1.45459 -1.40187 -1.24833 Alpha occ. eigenvalues -- -1.18964 -1.18218 -0.98128 -0.90126 -0.86636 Alpha occ. eigenvalues -- -0.84646 -0.81818 -0.68569 -0.67362 -0.65979 Alpha occ. eigenvalues -- -0.65226 -0.64300 -0.60210 -0.58214 -0.57132 Alpha occ. eigenvalues -- -0.56484 -0.55527 -0.54727 -0.53092 -0.51734 Alpha occ. eigenvalues -- -0.48083 -0.47163 -0.46380 -0.45391 -0.44371 Alpha occ. eigenvalues -- -0.43404 -0.42989 -0.37541 -0.34113 Alpha virt. eigenvalues -- -0.04051 -0.01472 0.04135 0.05411 0.06094 Alpha virt. eigenvalues -- 0.06553 0.09596 0.10353 0.11865 0.12328 Alpha virt. eigenvalues -- 0.13539 0.13625 0.14359 0.14458 0.14630 Alpha virt. eigenvalues -- 0.15215 0.15988 0.16080 0.16574 0.16821 Alpha virt. eigenvalues -- 0.16922 0.16956 0.18627 0.18943 0.19831 Alpha virt. eigenvalues -- 0.20102 0.22191 0.22650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203960 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112145 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140551 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867992 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866281 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867997 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832685 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140760 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897107 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.903348 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140753 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.903352 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897104 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.650873 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.650892 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.278806 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.244862 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.244855 Mulliken atomic charges: 1 1 C -0.112131 2 C -0.204014 3 C -0.203960 4 C -0.112145 5 C -0.140555 6 C -0.140551 7 H 0.167306 8 H 0.132008 9 H 0.133719 10 H 0.132003 11 H 0.133716 12 H 0.167315 13 C -0.140760 14 H 0.102893 15 H 0.096652 16 C -0.140753 17 H 0.096648 18 H 0.102896 19 C 0.349127 20 C 0.349108 21 O -0.278806 22 O -0.244862 23 O -0.244855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021586 2 C -0.036707 3 C -0.036644 4 C 0.021574 5 C -0.008552 6 C -0.008544 13 C 0.058785 16 C 0.058791 19 C 0.349127 20 C 0.349108 21 O -0.278806 22 O -0.244862 23 O -0.244855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.112131 2 C -0.204014 3 C -0.203960 4 C -0.112145 5 C -0.140555 6 C -0.140551 7 H 0.167306 8 H 0.132008 9 H 0.133719 10 H 0.132003 11 H 0.133716 12 H 0.167315 13 C -0.140760 14 H 0.102893 15 H 0.096652 16 C -0.140753 17 H 0.096648 18 H 0.102896 19 C 0.349127 20 C 0.349108 21 O -0.278806 22 O -0.244862 23 O -0.244855 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021586 2 C -0.036707 3 C -0.036644 4 C 0.021574 5 C -0.008552 6 C -0.008544 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.058785 14 H 0.000000 15 H 0.000000 16 C 0.058791 17 H 0.000000 18 H 0.000000 19 C 0.349127 20 C 0.349108 21 O -0.278806 22 O -0.244862 23 O -0.244855 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9579 Y= -0.0004 Z= -1.8705 Tot= 4.3777 N-N= 4.721815038149D+02 E-N=-7.467864089673D+02 KE=-1.463922619786D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.766 -0.007 117.707 13.005 -0.004 49.225 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 -0.006628742 0.015683477 0.032830713 2 6 0.003945188 0.001645960 -0.008961397 3 6 0.003996225 -0.001629931 -0.008895701 4 6 -0.006616353 -0.015682933 0.032858183 5 6 0.012077325 0.008733239 0.003753911 6 6 0.012092671 -0.008729993 0.003767596 7 1 -0.012994699 -0.014484589 -0.013501946 8 1 -0.012931465 -0.009899322 -0.013683926 9 1 0.006649604 0.018708389 -0.001694497 10 1 -0.012934889 0.009888622 -0.013690594 11 1 0.006652807 -0.018708418 -0.001693703 12 1 -0.012996018 0.014480198 -0.013501765 13 6 -0.012958721 0.029874103 -0.041478955 14 1 0.027228276 -0.007339138 0.005380039 15 1 -0.019526177 -0.007393757 0.018666442 16 6 -0.012923173 -0.029875422 -0.041501359 17 1 -0.019531997 0.007384831 0.018658107 18 1 0.027215251 0.007353424 0.005382940 19 6 -0.035122458 0.045115290 -0.018747356 20 6 -0.035082775 -0.045083533 -0.018740062 21 8 0.038622729 0.000073893 0.028337878 22 8 0.030914649 -0.053053416 0.023242410 23 8 0.030852741 0.052939026 0.023213042 ------------------------------------------------------------------- Cartesian Forces: Max 0.053053416 RMS 0.021915599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061029901 RMS 0.012076891 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. Eigenvalues --- -0.01470 0.00159 0.00273 0.00308 0.00597 Eigenvalues --- 0.00609 0.00765 0.00862 0.01073 0.01154 Eigenvalues --- 0.01179 0.01379 0.01474 0.01816 0.02418 Eigenvalues --- 0.02440 0.02701 0.03040 0.03370 0.03704 Eigenvalues --- 0.03735 0.04345 0.04789 0.06793 0.07487 Eigenvalues --- 0.07850 0.08033 0.08404 0.08700 0.09832 Eigenvalues --- 0.10342 0.11398 0.11451 0.12598 0.13345 Eigenvalues --- 0.16327 0.16939 0.17005 0.22783 0.27501 Eigenvalues --- 0.28320 0.29958 0.31918 0.33460 0.34653 Eigenvalues --- 0.35562 0.35920 0.37194 0.38106 0.39389 Eigenvalues --- 0.39984 0.40636 0.40723 0.40930 0.41987 Eigenvalues --- 0.43083 0.45331 0.54246 0.59400 0.66227 Eigenvalues --- 0.72401 1.25411 1.255801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R15 R10 R17 1 0.36068 0.36067 0.24386 0.24386 0.20744 R11 D13 D12 R6 R23 1 0.20742 0.18748 -0.18747 0.17904 0.17903 RFO step: Lambda0=5.998800533D-03 Lambda=-3.48196694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.01789153 RMS(Int)= 0.00032068 Iteration 2 RMS(Cart)= 0.00032242 RMS(Int)= 0.00014026 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27210 -0.00004 0.00000 -0.09723 -0.09741 4.17469 R2 2.58904 0.01004 0.00000 0.02275 0.02264 2.61168 R3 4.73668 0.00628 0.00000 -0.03970 -0.03944 4.69724 R4 2.02953 0.01751 0.00000 0.02204 0.02202 2.05155 R5 2.87014 -0.01633 0.00000 -0.02249 -0.02236 2.84778 R6 5.35943 0.00383 0.00000 -0.04473 -0.04487 5.31456 R7 2.59486 0.01983 0.00000 0.03145 0.03149 2.62635 R8 5.15464 -0.00227 0.00000 -0.05497 -0.05480 5.09984 R9 2.00938 0.02066 0.00000 0.02310 0.02298 2.03235 R10 4.98428 0.00366 0.00000 -0.07365 -0.07362 4.91066 R11 5.49201 0.00023 0.00000 -0.06331 -0.06353 5.42847 R12 2.79950 0.01915 0.00000 0.00528 0.00540 2.80490 R13 4.27213 -0.00004 0.00000 -0.09724 -0.09742 4.17471 R14 5.15463 -0.00226 0.00000 -0.05494 -0.05477 5.09986 R15 4.98426 0.00366 0.00000 -0.07365 -0.07363 4.91064 R16 2.00937 0.02065 0.00000 0.02310 0.02298 2.03235 R17 5.49230 0.00022 0.00000 -0.06336 -0.06359 5.42870 R18 2.79964 0.01910 0.00000 0.00522 0.00534 2.80499 R19 2.58902 0.01005 0.00000 0.02276 0.02265 2.61167 R20 2.02952 0.01751 0.00000 0.02204 0.02202 2.05155 R21 4.73668 0.00628 0.00000 -0.03973 -0.03947 4.69722 R22 2.87021 -0.01635 0.00000 -0.02252 -0.02239 2.84782 R23 5.35950 0.00382 0.00000 -0.04472 -0.04486 5.31464 R24 2.64102 0.02088 0.00000 -0.00184 -0.00187 2.63915 R25 2.02796 0.02114 0.00000 0.02063 0.02063 2.04858 R26 5.23338 -0.00368 0.00000 -0.02276 -0.02277 5.21061 R27 5.23323 -0.00369 0.00000 -0.02279 -0.02279 5.21044 R28 2.02796 0.02114 0.00000 0.02063 0.02063 2.04858 R29 2.03896 0.02906 0.00000 0.03278 0.03297 2.07193 R30 2.04992 0.02796 0.00000 0.03167 0.03167 2.08160 R31 2.94574 -0.01390 0.00000 -0.03137 -0.03125 2.91450 R32 5.51106 0.00443 0.00000 -0.00697 -0.00721 5.50384 R33 4.58404 -0.00922 0.00000 -0.01238 -0.01242 4.57162 R34 5.02566 -0.00155 0.00000 0.01297 0.01306 5.03872 R35 5.07956 0.00691 0.00000 0.01213 0.01244 5.09200 R36 2.04993 0.02795 0.00000 0.03167 0.03167 2.08160 R37 2.03898 0.02905 0.00000 0.03277 0.03296 2.07194 R38 5.51116 0.00443 0.00000 -0.00698 -0.00723 5.50393 R39 4.58473 -0.00919 0.00000 -0.01239 -0.01243 4.57229 R40 5.02744 -0.00156 0.00000 0.01292 0.01302 5.04045 R41 5.07935 0.00689 0.00000 0.01212 0.01243 5.09178 R42 2.63705 0.01445 0.00000 0.01108 0.01093 2.64798 R43 2.25094 0.06103 0.00000 0.02383 0.02370 2.27464 R44 2.63719 0.01438 0.00000 0.01103 0.01087 2.64807 R45 2.25103 0.06091 0.00000 0.02380 0.02366 2.27469 A1 2.09546 0.00250 0.00000 -0.00089 -0.00104 2.09441 A2 2.08748 -0.00083 0.00000 -0.00760 -0.00771 2.07977 A3 2.02422 -0.00076 0.00000 -0.00194 -0.00203 2.02219 A4 2.20948 0.00567 0.00000 -0.00797 -0.00822 2.20127 A5 1.88509 -0.00527 0.00000 -0.00843 -0.00853 1.87656 A6 2.08965 0.00270 0.00000 -0.00101 -0.00137 2.08828 A7 2.20952 0.00565 0.00000 -0.00799 -0.00823 2.20128 A8 1.88500 -0.00525 0.00000 -0.00839 -0.00850 1.87650 A9 2.08971 0.00268 0.00000 -0.00102 -0.00139 2.08832 A10 2.09544 0.00250 0.00000 -0.00088 -0.00103 2.09441 A11 2.08739 -0.00082 0.00000 -0.00759 -0.00770 2.07969 A12 2.02430 -0.00077 0.00000 -0.00196 -0.00206 2.02225 A13 2.07679 -0.00524 0.00000 -0.01028 -0.01032 2.06648 A14 2.09583 0.00358 0.00000 0.00420 0.00418 2.10001 A15 2.08352 0.00203 0.00000 0.00908 0.00908 2.09260 A16 2.07676 -0.00524 0.00000 -0.01026 -0.01030 2.06646 A17 2.09585 0.00358 0.00000 0.00419 0.00417 2.10002 A18 2.08352 0.00203 0.00000 0.00908 0.00908 2.09260 A19 1.94445 -0.00160 0.00000 -0.00214 -0.00226 1.94219 A20 1.84980 -0.00156 0.00000 0.00528 0.00535 1.85515 A21 1.96505 0.00629 0.00000 0.00422 0.00405 1.96910 A22 1.85449 0.00103 0.00000 0.00133 0.00138 1.85588 A23 1.94903 -0.00337 0.00000 -0.01063 -0.01056 1.93847 A24 1.89406 -0.00100 0.00000 0.00288 0.00291 1.89697 A25 1.96502 0.00629 0.00000 0.00422 0.00405 1.96908 A26 1.84975 -0.00156 0.00000 0.00528 0.00536 1.85511 A27 1.94442 -0.00160 0.00000 -0.00213 -0.00225 1.94217 A28 1.89407 -0.00100 0.00000 0.00287 0.00291 1.89698 A29 1.94906 -0.00337 0.00000 -0.01064 -0.01057 1.93850 A30 1.85455 0.00102 0.00000 0.00132 0.00137 1.85593 A31 1.86177 0.01225 0.00000 0.01831 0.01840 1.88018 A32 2.28818 0.01117 0.00000 0.02526 0.02524 2.31342 A33 2.13306 -0.02345 0.00000 -0.04346 -0.04355 2.08951 A34 1.86173 0.01228 0.00000 0.01833 0.01842 1.88015 A35 2.28820 0.01116 0.00000 0.02526 0.02524 2.31344 A36 2.13308 -0.02346 0.00000 -0.04348 -0.04357 2.08951 A37 1.92327 -0.01327 0.00000 -0.01870 -0.01872 1.90454 D1 -2.95716 -0.00028 0.00000 -0.00526 -0.00532 -2.96248 D2 -0.06483 0.00169 0.00000 0.00964 0.00964 -0.05519 D3 0.60964 -0.00252 0.00000 0.02292 0.02277 0.63241 D4 -2.78121 -0.00055 0.00000 0.03782 0.03773 -2.74348 D5 -2.77837 -0.00042 0.00000 -0.01335 -0.01325 -2.79162 D6 1.49499 0.00005 0.00000 -0.01686 -0.01679 1.47820 D7 -0.57313 -0.00123 0.00000 -0.02600 -0.02602 -0.59915 D8 0.77165 -0.00334 0.00000 0.01339 0.01340 0.78504 D9 -1.23818 -0.00288 0.00000 0.00988 0.00985 -1.22833 D10 2.97688 -0.00416 0.00000 0.00074 0.00063 2.97751 D11 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D12 -2.67005 -0.00706 0.00000 0.03898 0.03864 -2.63142 D13 2.66981 0.00707 0.00000 -0.03896 -0.03862 2.63119 D14 -0.00013 0.00001 0.00000 0.00001 0.00001 -0.00011 D15 0.07057 -0.00283 0.00000 -0.00441 -0.00439 0.06618 D16 -3.09122 -0.00473 0.00000 0.00145 0.00126 -3.08996 D17 2.77861 0.00482 0.00000 -0.04225 -0.04205 2.73656 D18 -0.38318 0.00291 0.00000 -0.03639 -0.03640 -0.41958 D19 -0.07035 0.00282 0.00000 0.00439 0.00436 -0.06599 D20 3.09142 0.00472 0.00000 -0.00146 -0.00128 3.09015 D21 -2.77840 -0.00482 0.00000 0.04224 0.04204 -2.73636 D22 0.38337 -0.00292 0.00000 0.03639 0.03640 0.41977 D23 2.95716 0.00029 0.00000 0.00526 0.00532 2.96248 D24 0.06480 -0.00168 0.00000 -0.00964 -0.00964 0.05516 D25 -0.60969 0.00252 0.00000 -0.02292 -0.02277 -0.63246 D26 2.78113 0.00055 0.00000 -0.03782 -0.03773 2.74340 D27 0.57359 0.00123 0.00000 0.02599 0.02601 0.59960 D28 -1.49450 -0.00005 0.00000 0.01685 0.01678 -1.47772 D29 2.77883 0.00042 0.00000 0.01334 0.01324 2.79207 D30 -2.97649 0.00416 0.00000 -0.00075 -0.00063 -2.97713 D31 1.23860 0.00288 0.00000 -0.00989 -0.00986 1.22874 D32 -0.77126 0.00334 0.00000 -0.01340 -0.01340 -0.78466 D33 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D34 -2.89419 -0.00219 0.00000 -0.01411 -0.01420 -2.90838 D35 2.89407 0.00219 0.00000 0.01412 0.01420 2.90828 D36 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D37 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D38 2.04161 0.00114 0.00000 0.01083 0.01092 2.05253 D39 -2.20305 -0.00016 0.00000 0.00808 0.00830 -2.19475 D40 2.20245 0.00015 0.00000 -0.00808 -0.00829 2.19416 D41 -2.03881 0.00130 0.00000 0.00274 0.00262 -2.03619 D42 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00029 D43 -2.04231 -0.00115 0.00000 -0.01081 -0.01090 -2.05320 D44 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00037 D45 2.03814 -0.00130 0.00000 -0.00273 -0.00261 2.03553 D46 -0.11732 0.00564 0.00000 0.00861 0.00846 -0.10886 D47 3.04226 0.00689 0.00000 0.00250 0.00282 3.04508 D48 0.11724 -0.00563 0.00000 -0.00860 -0.00846 0.10879 D49 -3.04232 -0.00688 0.00000 -0.00250 -0.00282 -3.04514 Item Value Threshold Converged? Maximum Force 0.061030 0.000450 NO RMS Force 0.012077 0.000300 NO Maximum Displacement 0.062754 0.001800 NO RMS Displacement 0.017914 0.001200 NO Predicted change in Energy=-1.066425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353465 -1.355768 0.101808 2 6 0 0.359091 -0.694980 -1.127358 3 6 0 0.358896 0.694823 -1.127511 4 6 0 -1.353972 1.355478 0.101317 5 6 0 -2.299481 0.697828 -0.662577 6 6 0 -2.299253 -0.698752 -0.662296 7 1 0 0.059842 -1.329130 -1.942801 8 1 0 -2.873890 -1.239345 -1.405764 9 1 0 -1.219737 2.427457 -0.005636 10 1 0 -2.874267 1.237934 -1.406286 11 1 0 -1.218865 -2.427746 -0.004709 12 1 0 0.059564 1.328724 -1.943115 13 6 0 -0.947191 -0.770977 1.429949 14 1 0 0.021967 -1.164720 1.758337 15 1 0 -1.689556 -1.124088 2.163150 16 6 0 -0.947703 0.771310 1.429757 17 1 0 -1.690571 1.124120 2.162595 18 1 0 0.021091 1.165804 1.758325 19 6 0 1.433755 -1.141522 -0.206051 20 6 0 1.433381 1.141807 -0.206134 21 8 0 1.989377 0.000226 0.386565 22 8 0 1.850609 -2.230945 0.091025 23 8 0 1.849860 2.231402 0.090937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209149 0.000000 3 C 2.940804 1.389803 0.000000 4 C 2.711246 2.940851 2.209162 0.000000 5 C 2.386732 3.037095 2.698730 1.382037 0.000000 6 C 1.382042 2.698720 3.037142 2.386738 1.396580 7 H 2.485674 1.075475 2.202389 3.658471 3.363620 8 H 2.144300 3.290290 3.777477 3.363711 2.152885 9 H 3.787112 3.674312 2.598597 1.085632 2.142203 10 H 3.363700 3.777375 3.290293 2.144290 1.084064 11 H 1.085633 2.598608 3.674296 3.787120 3.371904 12 H 3.658532 2.202397 1.075472 2.485659 2.757336 13 C 1.506983 2.872624 3.224133 2.540186 2.892187 14 H 2.161573 2.943050 3.449571 3.315165 3.836539 15 H 2.101371 3.899812 4.281710 3.242224 3.417034 16 C 2.540187 3.224368 2.872746 1.507003 2.492101 17 H 3.241964 4.281826 3.899924 2.101355 2.921317 18 H 3.315385 3.450206 2.943464 2.161584 3.385974 19 C 2.812343 1.484287 2.318744 3.755118 4.186727 20 C 3.754893 2.318736 1.484335 2.812387 3.786783 21 O 3.618618 2.330902 2.330957 3.618847 4.470084 22 O 3.321466 2.463386 3.502878 4.809561 5.135063 23 O 4.809283 3.502905 2.463466 3.321429 4.487390 6 7 8 9 10 6 C 0.000000 7 H 2.757245 0.000000 8 H 1.084064 2.983831 0.000000 9 H 3.371904 4.416093 4.259345 0.000000 10 H 2.152885 3.935310 2.477279 2.472702 0.000000 11 H 2.142214 2.568705 2.472723 4.855203 4.259341 12 H 3.363803 2.657854 3.935591 2.568590 2.983923 13 C 2.492143 3.563859 3.460175 3.516414 3.974113 14 H 3.385949 3.704982 4.289883 4.190127 4.916885 15 H 2.921606 4.467803 3.762058 4.187819 4.441121 16 C 2.892136 4.098920 3.974055 2.208434 3.460134 17 H 3.416630 5.092805 4.440653 2.573246 3.761782 18 H 3.836661 4.463690 4.917023 2.498595 4.289879 19 C 3.786761 2.222417 4.472660 4.451831 5.065711 20 C 4.186681 3.317854 5.065727 2.955018 4.472744 21 O 4.470014 3.303973 5.329197 4.042732 5.329284 22 O 4.487367 2.855970 5.054160 5.580061 6.049753 23 O 5.135007 4.474109 6.049795 3.077367 5.054308 11 12 13 14 15 11 H 0.000000 12 H 4.416205 0.000000 13 C 2.208378 4.098763 0.000000 14 H 2.498646 4.463118 1.096421 0.000000 15 H 2.573070 5.092850 1.101534 1.759215 0.000000 16 C 3.516416 3.563925 1.542287 2.190076 2.163502 17 H 4.187537 4.467851 2.163511 2.887040 2.248209 18 H 4.190392 3.705223 2.190096 2.330524 2.886833 19 C 2.954878 3.317817 2.912508 2.419195 3.920267 20 C 4.451595 2.222479 3.464482 3.342350 4.527751 21 O 4.042395 3.304011 3.210426 2.666376 4.237321 22 O 3.077266 4.474014 3.428106 2.694568 4.248718 23 O 5.579775 2.856108 4.316333 4.201793 5.299136 16 17 18 19 20 16 C 0.000000 17 H 1.101535 0.000000 18 H 1.096423 1.759249 0.000000 19 C 3.464988 4.528249 3.343374 0.000000 20 C 2.912554 3.920494 2.419554 2.283330 0.000000 21 O 3.210804 4.237858 2.667293 1.401249 1.401296 22 O 4.316977 5.299795 4.202967 1.203687 3.411428 23 O 3.427925 4.248822 2.694453 3.411446 1.203712 21 22 23 21 O 0.000000 22 O 2.254934 0.000000 23 O 2.254996 4.462348 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356970 -1.355754 0.112897 2 6 0 0.344445 -0.694983 -1.131654 3 6 0 0.344262 0.694819 -1.131806 4 6 0 -1.357455 1.355492 0.112409 5 6 0 -2.309817 0.697851 -0.642932 6 6 0 -2.309600 -0.698729 -0.642652 7 1 0 0.037852 -1.329131 -1.944367 8 1 0 -2.890919 -1.239317 -1.380911 9 1 0 -1.224179 2.427469 0.004250 10 1 0 -2.891277 1.237962 -1.381431 11 1 0 -1.223346 -2.427734 0.005172 12 1 0 0.037598 1.328723 -1.944680 13 6 0 -0.938737 -0.770967 1.437322 14 1 0 0.033337 -1.164719 1.756962 15 1 0 -1.674468 -1.124070 2.177184 16 6 0 -0.939236 0.771320 1.437134 17 1 0 -1.675465 1.124138 2.176637 18 1 0 0.032484 1.165805 1.756956 19 6 0 1.427365 -1.141536 -0.220070 20 6 0 1.427012 1.141794 -0.220151 21 8 0 1.988316 0.000207 0.367513 22 8 0 1.846868 -2.230963 0.073237 23 8 0 1.846162 2.231385 0.073154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111369 0.8968403 0.6845503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.8833873446 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=895364. SCF Done: E(RAM1) = -0.425098216441E-01 A.U. after 14 cycles Convg = 0.8233D-08 -V/T = 0.9997 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 -0.003327110 0.008255653 0.019492409 2 6 0.001168499 -0.000974809 -0.003914709 3 6 0.001197261 0.000983353 -0.003874646 4 6 -0.003321030 -0.008254731 0.019506744 5 6 0.008113246 0.002640962 -0.000357078 6 6 0.008122236 -0.002639598 -0.000349987 7 1 -0.008231423 -0.008272511 -0.007553244 8 1 -0.008069071 -0.005739296 -0.007155277 9 1 0.004526761 0.010715380 -0.001256800 10 1 -0.008071085 0.005733049 -0.007159180 11 1 0.004528604 -0.010715252 -0.001256881 12 1 -0.008232447 0.008270571 -0.007552803 13 6 -0.007704813 0.017096264 -0.024032581 14 1 0.015879715 -0.004234635 0.002999060 15 1 -0.011102292 -0.004485896 0.011036841 16 6 -0.007683637 -0.017097726 -0.024048403 17 1 -0.011104828 0.004481209 0.011033216 18 1 0.015873825 0.004242395 0.002999931 19 6 -0.021732362 0.024152857 -0.010140106 20 6 -0.021708935 -0.024137873 -0.010135712 21 8 0.023802230 0.000042631 0.014498250 22 8 0.018556358 -0.028537496 0.013619417 23 8 0.018520296 0.028475501 0.013601540 ------------------------------------------------------------------- Cartesian Forces: Max 0.028537496 RMS 0.012499809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033937690 RMS 0.006915246 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 Eigenvalues --- -0.02061 0.00159 0.00273 0.00308 0.00597 Eigenvalues --- 0.00612 0.00768 0.00862 0.01097 0.01172 Eigenvalues --- 0.01179 0.01379 0.01474 0.01829 0.02418 Eigenvalues --- 0.02433 0.02704 0.03039 0.03369 0.03704 Eigenvalues --- 0.03739 0.04347 0.04788 0.06794 0.07480 Eigenvalues --- 0.07843 0.08031 0.08403 0.08699 0.09829 Eigenvalues --- 0.10339 0.11398 0.11450 0.12597 0.13343 Eigenvalues --- 0.16317 0.16936 0.17031 0.22779 0.27516 Eigenvalues --- 0.28315 0.29935 0.31941 0.33457 0.34650 Eigenvalues --- 0.35566 0.35893 0.37192 0.38078 0.39388 Eigenvalues --- 0.39935 0.40636 0.40722 0.40924 0.41985 Eigenvalues --- 0.43065 0.45090 0.54208 0.59394 0.66224 Eigenvalues --- 0.72157 1.25215 1.255771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R10 R15 R17 1 0.36271 0.36270 0.23268 0.23268 0.20810 R11 D13 D12 D22 D18 1 0.20808 0.18722 -0.18720 -0.17391 0.17390 RFO step: Lambda0=1.067955490D-03 Lambda=-1.36058984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.01984306 RMS(Int)= 0.00038814 Iteration 2 RMS(Cart)= 0.00039092 RMS(Int)= 0.00013049 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17469 -0.00064 0.00000 -0.07268 -0.07270 4.10198 R2 2.61168 0.00726 0.00000 0.02129 0.02123 2.63291 R3 4.69724 0.00325 0.00000 -0.05336 -0.05316 4.64408 R4 2.05155 0.01040 0.00000 0.02274 0.02270 2.07425 R5 2.84778 -0.00899 0.00000 -0.02347 -0.02337 2.82441 R6 5.31456 0.00213 0.00000 -0.01892 -0.01903 5.29553 R7 2.62635 0.01281 0.00000 0.03086 0.03095 2.65730 R8 5.09984 -0.00158 0.00000 -0.06329 -0.06311 5.03673 R9 2.03235 0.01208 0.00000 0.02373 0.02368 2.05603 R10 4.91066 0.00160 0.00000 -0.06245 -0.06236 4.84830 R11 5.42847 -0.00016 0.00000 -0.05752 -0.05759 5.37088 R12 2.80490 0.01083 0.00000 0.00447 0.00453 2.80942 R13 4.17471 -0.00064 0.00000 -0.07270 -0.07272 4.10199 R14 5.09986 -0.00157 0.00000 -0.06326 -0.06307 5.03679 R15 4.91064 0.00160 0.00000 -0.06247 -0.06238 4.84826 R16 2.03235 0.01208 0.00000 0.02374 0.02369 2.05603 R17 5.42870 -0.00017 0.00000 -0.05762 -0.05769 5.37102 R18 2.80499 0.01080 0.00000 0.00441 0.00447 2.80945 R19 2.61167 0.00727 0.00000 0.02130 0.02123 2.63290 R20 2.05155 0.01040 0.00000 0.02274 0.02270 2.07424 R21 4.69722 0.00325 0.00000 -0.05341 -0.05321 4.64400 R22 2.84782 -0.00900 0.00000 -0.02350 -0.02341 2.82442 R23 5.31464 0.00212 0.00000 -0.01888 -0.01899 5.29565 R24 2.63915 0.01056 0.00000 -0.00251 -0.00259 2.63656 R25 2.04858 0.01205 0.00000 0.02079 0.02079 2.06938 R26 5.21061 -0.00273 0.00000 -0.07310 -0.07329 5.13732 R27 5.21044 -0.00274 0.00000 -0.07312 -0.07330 5.13713 R28 2.04858 0.01205 0.00000 0.02079 0.02079 2.06938 R29 2.07193 0.01697 0.00000 0.03516 0.03533 2.10727 R30 2.08160 0.01627 0.00000 0.03276 0.03276 2.11435 R31 2.91450 -0.00772 0.00000 -0.03044 -0.03028 2.88422 R32 5.50384 0.00257 0.00000 0.00607 0.00586 5.50970 R33 4.57162 -0.00544 0.00000 -0.02121 -0.02147 4.55015 R34 5.03872 -0.00042 0.00000 0.03589 0.03586 5.07459 R35 5.09200 0.00381 0.00000 -0.00113 -0.00068 5.09132 R36 2.08160 0.01626 0.00000 0.03276 0.03276 2.11436 R37 2.07194 0.01696 0.00000 0.03515 0.03532 2.10726 R38 5.50393 0.00257 0.00000 0.00605 0.00584 5.50977 R39 4.57229 -0.00542 0.00000 -0.02127 -0.02153 4.55076 R40 5.04045 -0.00043 0.00000 0.03576 0.03573 5.07619 R41 5.09178 0.00380 0.00000 -0.00113 -0.00068 5.09110 R42 2.64798 0.00833 0.00000 0.01147 0.01135 2.65932 R43 2.27464 0.03394 0.00000 0.02281 0.02261 2.29725 R44 2.64807 0.00830 0.00000 0.01141 0.01129 2.65935 R45 2.27469 0.03387 0.00000 0.02278 0.02258 2.29726 A1 2.09441 0.00160 0.00000 0.00320 0.00315 2.09756 A2 2.07977 -0.00037 0.00000 -0.00093 -0.00083 2.07894 A3 2.02219 -0.00050 0.00000 -0.00133 -0.00137 2.02082 A4 2.20127 0.00334 0.00000 -0.00441 -0.00427 2.19700 A5 1.87656 -0.00316 0.00000 -0.00788 -0.00802 1.86853 A6 2.08828 0.00181 0.00000 0.00393 0.00381 2.09209 A7 2.20128 0.00333 0.00000 -0.00443 -0.00429 2.19700 A8 1.87650 -0.00315 0.00000 -0.00785 -0.00799 1.86851 A9 2.08832 0.00180 0.00000 0.00391 0.00378 2.09210 A10 2.09441 0.00160 0.00000 0.00321 0.00316 2.09757 A11 2.07969 -0.00037 0.00000 -0.00091 -0.00081 2.07889 A12 2.02225 -0.00050 0.00000 -0.00136 -0.00141 2.02084 A13 2.06648 -0.00289 0.00000 -0.00714 -0.00717 2.05931 A14 2.10001 0.00214 0.00000 0.00541 0.00521 2.10521 A15 2.09260 0.00107 0.00000 0.00827 0.00806 2.10066 A16 2.06646 -0.00289 0.00000 -0.00712 -0.00715 2.05932 A17 2.10002 0.00214 0.00000 0.00540 0.00519 2.10521 A18 2.09260 0.00107 0.00000 0.00826 0.00806 2.10066 A19 1.94219 -0.00102 0.00000 -0.00654 -0.00666 1.93552 A20 1.85515 -0.00067 0.00000 0.00960 0.00957 1.86473 A21 1.96910 0.00360 0.00000 0.00640 0.00630 1.97540 A22 1.85588 0.00058 0.00000 0.00012 0.00014 1.85602 A23 1.93847 -0.00199 0.00000 -0.01274 -0.01262 1.92585 A24 1.89697 -0.00060 0.00000 0.00419 0.00413 1.90110 A25 1.96908 0.00360 0.00000 0.00641 0.00631 1.97539 A26 1.85511 -0.00066 0.00000 0.00961 0.00958 1.86469 A27 1.94217 -0.00102 0.00000 -0.00652 -0.00665 1.93553 A28 1.89698 -0.00060 0.00000 0.00418 0.00412 1.90110 A29 1.93850 -0.00199 0.00000 -0.01275 -0.01263 1.92586 A30 1.85593 0.00058 0.00000 0.00010 0.00012 1.85605 A31 1.88018 0.00699 0.00000 0.01845 0.01845 1.89862 A32 2.31342 0.00682 0.00000 0.02843 0.02845 2.34186 A33 2.08951 -0.01382 0.00000 -0.04675 -0.04681 2.04269 A34 1.88015 0.00701 0.00000 0.01847 0.01847 1.89862 A35 2.31344 0.00682 0.00000 0.02842 0.02844 2.34189 A36 2.08951 -0.01383 0.00000 -0.04676 -0.04683 2.04268 A37 1.90454 -0.00725 0.00000 -0.01770 -0.01787 1.88667 D1 -2.96248 -0.00015 0.00000 0.00250 0.00256 -2.95992 D2 -0.05519 0.00151 0.00000 0.03486 0.03487 -0.02031 D3 0.63241 -0.00181 0.00000 0.00053 0.00059 0.63300 D4 -2.74348 -0.00015 0.00000 0.03289 0.03290 -2.71058 D5 -2.79162 0.00026 0.00000 0.01224 0.01218 -2.77944 D6 1.47820 0.00046 0.00000 0.00995 0.00998 1.48818 D7 -0.59915 -0.00041 0.00000 -0.00499 -0.00505 -0.60420 D8 0.78504 -0.00187 0.00000 0.00921 0.00914 0.79419 D9 -1.22833 -0.00166 0.00000 0.00692 0.00695 -1.22138 D10 2.97751 -0.00254 0.00000 -0.00803 -0.00808 2.96943 D11 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D12 -2.63142 -0.00418 0.00000 0.01577 0.01566 -2.61575 D13 2.63119 0.00418 0.00000 -0.01573 -0.01562 2.61557 D14 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D15 0.06618 -0.00189 0.00000 -0.01625 -0.01631 0.04987 D16 -3.08996 -0.00272 0.00000 -0.00569 -0.00591 -3.09586 D17 2.73656 0.00264 0.00000 -0.03335 -0.03332 2.70324 D18 -0.41958 0.00180 0.00000 -0.02280 -0.02292 -0.44250 D19 -0.06599 0.00188 0.00000 0.01619 0.01626 -0.04973 D20 3.09015 0.00271 0.00000 0.00565 0.00586 3.09601 D21 -2.73636 -0.00264 0.00000 0.03332 0.03329 -2.70307 D22 0.41977 -0.00181 0.00000 0.02278 0.02290 0.44267 D23 2.96248 0.00015 0.00000 -0.00250 -0.00256 2.95993 D24 0.05516 -0.00151 0.00000 -0.03485 -0.03487 0.02029 D25 -0.63246 0.00181 0.00000 -0.00053 -0.00059 -0.63305 D26 2.74340 0.00015 0.00000 -0.03288 -0.03289 2.71051 D27 0.59960 0.00041 0.00000 0.00495 0.00500 0.60460 D28 -1.47772 -0.00047 0.00000 -0.01000 -0.01003 -1.48775 D29 2.79207 -0.00026 0.00000 -0.01228 -0.01221 2.77986 D30 -2.97713 0.00254 0.00000 0.00799 0.00804 -2.96908 D31 1.22874 0.00166 0.00000 -0.00695 -0.00699 1.22175 D32 -0.78466 0.00187 0.00000 -0.00923 -0.00917 -0.79383 D33 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D34 -2.90838 -0.00181 0.00000 -0.03182 -0.03183 -2.94021 D35 2.90828 0.00180 0.00000 0.03183 0.03184 2.94012 D36 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D37 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00027 D38 2.05253 0.00095 0.00000 0.01854 0.01860 2.07113 D39 -2.19475 0.00015 0.00000 0.01389 0.01399 -2.18076 D40 2.19416 -0.00016 0.00000 -0.01385 -0.01395 2.18021 D41 -2.03619 0.00079 0.00000 0.00466 0.00461 -2.03158 D42 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D43 -2.05320 -0.00095 0.00000 -0.01847 -0.01852 -2.07172 D44 -0.00037 0.00000 0.00000 0.00004 0.00004 -0.00032 D45 2.03553 -0.00079 0.00000 -0.00461 -0.00456 2.03097 D46 -0.10886 0.00356 0.00000 0.02787 0.02768 -0.08118 D47 3.04508 0.00409 0.00000 0.01827 0.01868 3.06375 D48 0.10879 -0.00356 0.00000 -0.02785 -0.02766 0.08113 D49 -3.04514 -0.00409 0.00000 -0.01826 -0.01867 -3.06381 Item Value Threshold Converged? Maximum Force 0.033938 0.000450 NO RMS Force 0.006915 0.000300 NO Maximum Displacement 0.068775 0.001800 NO RMS Displacement 0.019886 0.001200 NO Predicted change in Energy=-6.374884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344676 -1.351643 0.101086 2 6 0 0.335248 -0.703164 -1.111006 3 6 0 0.335058 0.703017 -1.111132 4 6 0 -1.345191 1.351341 0.100598 5 6 0 -2.295309 0.697134 -0.680746 6 6 0 -2.295068 -0.698076 -0.680464 7 1 0 0.028121 -1.340929 -1.937255 8 1 0 -2.889976 -1.251792 -1.414395 9 1 0 -1.198406 2.434397 -0.000702 10 1 0 -2.890384 1.250351 -1.414919 11 1 0 -1.197526 -2.434689 0.000200 12 1 0 0.027847 1.340550 -1.937529 13 6 0 -0.957764 -0.762968 1.419280 14 1 0 0.033503 -1.150262 1.752270 15 1 0 -1.705386 -1.125990 2.168373 16 6 0 -0.958255 0.763295 1.419069 17 1 0 -1.706354 1.126044 2.167820 18 1 0 0.032661 1.151335 1.752227 19 6 0 1.432434 -1.139064 -0.207457 20 6 0 1.432071 1.139348 -0.207555 21 8 0 2.025771 0.000251 0.367237 22 8 0 1.885893 -2.220099 0.114327 23 8 0 1.885170 2.220551 0.114203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170677 0.000000 3 C 2.917638 1.406181 0.000000 4 C 2.702984 2.917679 2.170680 0.000000 5 C 2.390074 3.010945 2.665352 1.393273 0.000000 6 C 1.393275 2.665324 3.010996 2.390069 1.395210 7 H 2.457544 1.088007 2.225850 3.645155 3.336293 8 H 2.166703 3.285591 3.783398 3.384947 2.165683 9 H 3.790232 3.664582 2.565589 1.097642 2.164195 10 H 3.384945 3.783290 3.285626 2.166705 1.095067 11 H 1.097643 2.565610 3.664570 3.790239 3.387792 12 H 3.645226 2.225848 1.088007 2.457501 2.718555 13 C 1.494616 2.842148 3.197419 2.521771 2.886354 14 H 2.160172 2.913640 3.424128 3.299520 3.841329 15 H 2.110618 3.885524 4.273621 3.246938 3.433551 16 C 2.521778 3.197645 2.842219 1.494618 2.490244 17 H 3.246712 4.273739 3.885595 2.110593 2.940266 18 H 3.299731 3.424738 2.913977 2.160176 3.397809 19 C 2.802272 1.486684 2.326827 3.743290 4.182308 20 C 3.743077 2.326821 1.486699 2.802336 3.783230 21 O 3.641205 2.353267 2.353288 3.641419 4.500628 22 O 3.345291 2.491393 3.528661 4.816148 5.159927 23 O 4.815875 3.528669 2.491426 3.345287 4.519862 6 7 8 9 10 6 C 0.000000 7 H 2.718454 0.000000 8 H 1.095067 2.965910 0.000000 9 H 3.387791 4.416752 4.295105 0.000000 10 H 2.165685 3.937669 2.502143 2.502951 0.000000 11 H 2.164193 2.540129 2.502941 4.869087 4.295096 12 H 3.336486 2.681479 3.937969 2.539980 2.966029 13 C 2.490285 3.545749 3.464406 3.506765 3.977582 14 H 3.397780 3.694453 4.311010 4.176157 4.933877 15 H 2.940529 4.461774 3.775620 4.199794 4.459955 16 C 2.886297 4.082354 3.977517 2.205902 3.464366 17 H 3.433180 5.093722 4.459522 2.583077 3.775368 18 H 3.841436 4.452380 4.933997 2.496905 4.311010 19 C 3.783183 2.237196 4.489169 4.442262 5.084685 20 C 4.182264 3.333874 5.084694 2.939277 4.489283 21 O 4.500554 3.331675 5.376467 4.056571 5.376561 22 O 4.519810 2.904005 5.107205 5.584843 6.098807 23 O 5.159871 4.510128 6.098836 3.093118 5.107388 11 12 13 14 15 11 H 0.000000 12 H 4.416872 0.000000 13 C 2.205884 4.082204 0.000000 14 H 2.496985 4.451830 1.115118 0.000000 15 H 2.582942 5.093756 1.118867 1.788146 0.000000 16 C 3.506786 3.545754 1.526264 2.180896 2.165424 17 H 4.199561 4.461767 2.165426 2.895056 2.252035 18 H 4.176426 3.694608 2.180907 2.301597 2.894857 19 C 2.939125 3.333841 2.915608 2.407834 3.935817 20 C 4.442036 2.237217 3.460738 3.322532 4.540972 21 O 4.056266 3.331674 3.254348 2.685355 4.293489 22 O 3.092984 4.510063 3.451452 2.694209 4.279424 23 O 5.584557 2.904076 4.322833 4.180229 5.320813 16 17 18 19 20 16 C 0.000000 17 H 1.118869 0.000000 18 H 1.115116 1.788164 0.000000 19 C 3.461206 4.541437 3.323500 0.000000 20 C 2.915644 3.936025 2.408160 2.278412 0.000000 21 O 3.254689 4.293980 2.686202 1.407253 1.407269 22 O 4.323445 5.321443 4.181359 1.215651 3.405209 23 O 3.451280 4.279525 2.694093 3.405209 1.215659 21 22 23 21 O 0.000000 22 O 2.239082 0.000000 23 O 2.239090 4.440651 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352701 -1.351603 0.123904 2 6 0 0.305082 -0.703167 -1.118321 3 6 0 0.304933 0.703014 -1.118437 4 6 0 -1.353143 1.351382 0.123440 5 6 0 -2.317235 0.697208 -0.640624 6 6 0 -2.317030 -0.698002 -0.640353 7 1 0 -0.016933 -1.340919 -1.938893 8 1 0 -2.925111 -1.251697 -1.363425 9 1 0 -1.208179 2.434434 0.019512 10 1 0 -2.925452 1.250446 -1.363929 11 1 0 -1.207428 -2.434653 0.020372 12 1 0 -0.017132 1.340560 -1.939148 13 6 0 -0.942031 -0.762947 1.434900 14 1 0 0.055075 -1.150272 1.749935 15 1 0 -1.676016 -1.125951 2.197369 16 6 0 -0.942480 0.763317 1.434706 17 1 0 -1.676925 1.126084 2.196846 18 1 0 0.054302 1.151325 1.749919 19 6 0 1.418392 -1.139105 -0.234734 20 6 0 1.418096 1.139307 -0.234813 21 8 0 2.022044 0.000189 0.329159 22 8 0 1.877555 -2.220156 0.078804 23 8 0 1.876963 2.220495 0.078716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199238 0.8897874 0.6810811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.3875734274 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=895364. SCF Done: E(RAM1) = -0.492161545875E-01 A.U. after 15 cycles Convg = 0.2937D-08 -V/T = 0.9997 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 0.001494521 0.001419315 0.004700089 2 6 -0.002247203 -0.003257734 0.000703104 3 6 -0.002240521 0.003260362 0.000714790 4 6 0.001495895 -0.001417013 0.004702167 5 6 0.002877131 -0.001742038 -0.002495482 6 6 0.002879040 0.001741172 -0.002494498 7 1 -0.002982001 -0.002083451 -0.001835693 8 1 -0.002745230 -0.001666138 -0.001466009 9 1 0.001651224 0.002928708 -0.000617273 10 1 -0.002745820 0.001664306 -0.001467175 11 1 0.001652271 -0.002928445 -0.000617457 12 1 -0.002982417 0.002083212 -0.001834856 13 6 -0.002744809 0.004243723 -0.006276721 14 1 0.004782432 -0.001470070 0.000695101 15 1 -0.003059499 -0.001521903 0.003512360 16 6 -0.002738626 -0.004245565 -0.006281447 17 1 -0.003059149 0.001521199 0.003512619 18 1 0.004782795 0.001471537 0.000693292 19 6 -0.006258223 0.006208167 -0.002090881 20 6 -0.006250928 -0.006204823 -0.002087806 21 8 0.007574094 0.000011860 0.002128707 22 8 0.005438267 -0.008218060 0.004105047 23 8 0.005426756 0.008201682 0.004098019 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218060 RMS 0.003579252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009922316 RMS 0.002080496 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 1 2 3 Eigenvalues --- -0.02817 0.00159 0.00273 0.00314 0.00597 Eigenvalues --- 0.00617 0.00819 0.00862 0.01117 0.01178 Eigenvalues --- 0.01308 0.01378 0.01474 0.01902 0.02417 Eigenvalues --- 0.02422 0.02719 0.03036 0.03366 0.03703 Eigenvalues --- 0.03730 0.04352 0.04785 0.06796 0.07466 Eigenvalues --- 0.07834 0.08028 0.08401 0.08696 0.09827 Eigenvalues --- 0.10338 0.11394 0.11438 0.12590 0.13340 Eigenvalues --- 0.16297 0.16933 0.17072 0.22766 0.27529 Eigenvalues --- 0.28307 0.29918 0.31955 0.33448 0.34643 Eigenvalues --- 0.35514 0.35825 0.37188 0.38002 0.39384 Eigenvalues --- 0.39794 0.40634 0.40722 0.40917 0.41979 Eigenvalues --- 0.42999 0.44915 0.54147 0.59388 0.66213 Eigenvalues --- 0.71770 1.24733 1.255661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R10 R15 R17 1 0.36487 0.36486 0.22769 0.22768 0.20851 R11 D13 D12 D22 D18 1 0.20850 0.18407 -0.18406 -0.17249 0.17248 RFO step: Lambda0=1.179033867D-04 Lambda=-2.07457904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01886811 RMS(Int)= 0.00033533 Iteration 2 RMS(Cart)= 0.00033707 RMS(Int)= 0.00011228 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10198 -0.00139 0.00000 0.01625 0.01632 4.11831 R2 2.63291 0.00402 0.00000 0.00130 0.00129 2.63420 R3 4.64408 0.00012 0.00000 -0.04875 -0.04907 4.59501 R4 2.07425 0.00328 0.00000 0.00811 0.00813 2.08237 R5 2.82441 -0.00156 0.00000 -0.00857 -0.00871 2.81570 R6 5.29553 0.00038 0.00000 0.04971 0.04967 5.34520 R7 2.65730 0.00580 0.00000 0.00566 0.00567 2.66296 R8 5.03673 -0.00085 0.00000 -0.03468 -0.03473 5.00200 R9 2.05603 0.00373 0.00000 0.00853 0.00863 2.06466 R10 4.84830 -0.00021 0.00000 0.01187 0.01183 4.86013 R11 5.37088 -0.00034 0.00000 -0.00892 -0.00870 5.36218 R12 2.80942 0.00345 0.00000 0.00279 0.00283 2.81226 R13 4.10199 -0.00139 0.00000 0.01624 0.01631 4.11830 R14 5.03679 -0.00085 0.00000 -0.03468 -0.03473 5.00206 R15 4.84826 -0.00021 0.00000 0.01188 0.01184 4.86010 R16 2.05603 0.00373 0.00000 0.00853 0.00863 2.06467 R17 5.37102 -0.00034 0.00000 -0.00900 -0.00877 5.36224 R18 2.80945 0.00344 0.00000 0.00277 0.00281 2.81227 R19 2.63290 0.00402 0.00000 0.00130 0.00129 2.63420 R20 2.07424 0.00328 0.00000 0.00811 0.00813 2.08237 R21 4.64400 0.00012 0.00000 -0.04875 -0.04907 4.59493 R22 2.82442 -0.00156 0.00000 -0.00858 -0.00872 2.81570 R23 5.29565 0.00037 0.00000 0.04971 0.04967 5.34531 R24 2.63656 0.00166 0.00000 0.00330 0.00340 2.63996 R25 2.06938 0.00332 0.00000 0.00763 0.00763 2.07701 R26 5.13732 -0.00133 0.00000 -0.11303 -0.11285 5.02448 R27 5.13713 -0.00133 0.00000 -0.11300 -0.11282 5.02432 R28 2.06938 0.00332 0.00000 0.00763 0.00763 2.07701 R29 2.10727 0.00525 0.00000 0.01460 0.01463 2.12190 R30 2.11435 0.00489 0.00000 0.01237 0.01237 2.12672 R31 2.88422 -0.00089 0.00000 -0.00724 -0.00724 2.87698 R32 5.50970 0.00075 0.00000 0.04035 0.04031 5.55001 R33 4.55015 -0.00181 0.00000 -0.00263 -0.00269 4.54746 R34 5.07459 0.00040 0.00000 0.07832 0.07828 5.15287 R35 5.09132 0.00112 0.00000 -0.00860 -0.00849 5.08282 R36 2.11436 0.00489 0.00000 0.01237 0.01237 2.12672 R37 2.10726 0.00525 0.00000 0.01460 0.01463 2.12189 R38 5.50977 0.00075 0.00000 0.04034 0.04029 5.55006 R39 4.55076 -0.00181 0.00000 -0.00283 -0.00289 4.54788 R40 5.07619 0.00039 0.00000 0.07781 0.07777 5.15396 R41 5.09110 0.00111 0.00000 -0.00851 -0.00841 5.08269 R42 2.65932 0.00263 0.00000 0.00414 0.00408 2.66340 R43 2.29725 0.00992 0.00000 0.00802 0.00798 2.30522 R44 2.65935 0.00262 0.00000 0.00412 0.00406 2.66341 R45 2.29726 0.00990 0.00000 0.00801 0.00796 2.30522 A1 2.09756 0.00056 0.00000 0.00546 0.00525 2.10281 A2 2.07894 -0.00015 0.00000 0.01032 0.01006 2.08900 A3 2.02082 -0.00018 0.00000 -0.00014 -0.00042 2.02040 A4 2.19700 0.00077 0.00000 0.00580 0.00558 2.20257 A5 1.86853 -0.00097 0.00000 -0.00124 -0.00138 1.86715 A6 2.09209 0.00065 0.00000 0.00933 0.00929 2.10138 A7 2.19700 0.00077 0.00000 0.00580 0.00557 2.20257 A8 1.86851 -0.00096 0.00000 -0.00122 -0.00137 1.86715 A9 2.09210 0.00064 0.00000 0.00932 0.00927 2.10137 A10 2.09757 0.00057 0.00000 0.00546 0.00525 2.10282 A11 2.07889 -0.00015 0.00000 0.01034 0.01008 2.08897 A12 2.02084 -0.00018 0.00000 -0.00016 -0.00044 2.02041 A13 2.05931 -0.00058 0.00000 0.00272 0.00252 2.06183 A14 2.10521 0.00053 0.00000 0.00259 0.00250 2.10771 A15 2.10066 0.00022 0.00000 -0.00011 -0.00021 2.10046 A16 2.05932 -0.00058 0.00000 0.00272 0.00253 2.06184 A17 2.10521 0.00053 0.00000 0.00259 0.00250 2.10771 A18 2.10066 0.00022 0.00000 -0.00011 -0.00021 2.10046 A19 1.93552 -0.00051 0.00000 -0.00948 -0.00947 1.92605 A20 1.86473 0.00002 0.00000 0.00671 0.00670 1.87142 A21 1.97540 0.00093 0.00000 0.00600 0.00588 1.98129 A22 1.85602 0.00014 0.00000 -0.00023 -0.00023 1.85579 A23 1.92585 -0.00040 0.00000 -0.00544 -0.00530 1.92055 A24 1.90110 -0.00021 0.00000 0.00276 0.00264 1.90375 A25 1.97539 0.00093 0.00000 0.00600 0.00589 1.98129 A26 1.86469 0.00002 0.00000 0.00672 0.00671 1.87140 A27 1.93553 -0.00051 0.00000 -0.00947 -0.00947 1.92606 A28 1.90110 -0.00021 0.00000 0.00275 0.00264 1.90374 A29 1.92586 -0.00040 0.00000 -0.00545 -0.00531 1.92055 A30 1.85605 0.00014 0.00000 -0.00024 -0.00024 1.85580 A31 1.89862 0.00154 0.00000 0.00511 0.00495 1.90357 A32 2.34186 0.00199 0.00000 0.00940 0.00948 2.35134 A33 2.04269 -0.00353 0.00000 -0.01449 -0.01442 2.02827 A34 1.89862 0.00155 0.00000 0.00512 0.00495 1.90357 A35 2.34189 0.00198 0.00000 0.00939 0.00947 2.35135 A36 2.04268 -0.00353 0.00000 -0.01448 -0.01441 2.02826 A37 1.88667 -0.00104 0.00000 -0.00385 -0.00424 1.88243 D1 -2.95992 -0.00012 0.00000 0.00502 0.00507 -2.95485 D2 -0.02031 0.00082 0.00000 0.03382 0.03391 0.01359 D3 0.63300 -0.00065 0.00000 -0.03372 -0.03383 0.59917 D4 -2.71058 0.00029 0.00000 -0.00493 -0.00500 -2.71558 D5 -2.77944 0.00034 0.00000 0.04100 0.04104 -2.73840 D6 1.48818 0.00043 0.00000 0.04237 0.04246 1.53064 D7 -0.60420 0.00012 0.00000 0.03090 0.03105 -0.57315 D8 0.79419 -0.00035 0.00000 0.00265 0.00264 0.79683 D9 -1.22138 -0.00027 0.00000 0.00402 0.00405 -1.21732 D10 2.96943 -0.00058 0.00000 -0.00745 -0.00735 2.96208 D11 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00008 D12 -2.61575 -0.00097 0.00000 -0.02911 -0.02910 -2.64486 D13 2.61557 0.00097 0.00000 0.02918 0.02917 2.64473 D14 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D15 0.04987 -0.00072 0.00000 -0.02538 -0.02543 0.02444 D16 -3.09586 -0.00079 0.00000 -0.02004 -0.02009 -3.11596 D17 2.70324 0.00027 0.00000 0.00068 0.00061 2.70384 D18 -0.44250 0.00020 0.00000 0.00602 0.00595 -0.43655 D19 -0.04973 0.00072 0.00000 0.02531 0.02537 -0.02437 D20 3.09601 0.00078 0.00000 0.01996 0.02002 3.11603 D21 -2.70307 -0.00027 0.00000 -0.00073 -0.00066 -2.70373 D22 0.44267 -0.00020 0.00000 -0.00608 -0.00601 0.43666 D23 2.95993 0.00012 0.00000 -0.00502 -0.00507 2.95486 D24 0.02029 -0.00082 0.00000 -0.03380 -0.03389 -0.01360 D25 -0.63305 0.00065 0.00000 0.03374 0.03384 -0.59920 D26 2.71051 -0.00029 0.00000 0.00495 0.00502 2.71553 D27 0.60460 -0.00012 0.00000 -0.03104 -0.03119 0.57342 D28 -1.48775 -0.00043 0.00000 -0.04251 -0.04260 -1.53034 D29 2.77986 -0.00034 0.00000 -0.04114 -0.04118 2.73868 D30 -2.96908 0.00058 0.00000 0.00733 0.00723 -2.96185 D31 1.22175 0.00027 0.00000 -0.00414 -0.00418 1.21757 D32 -0.79383 0.00035 0.00000 -0.00277 -0.00276 -0.79658 D33 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D34 -2.94021 -0.00097 0.00000 -0.02902 -0.02901 -2.96923 D35 2.94012 0.00097 0.00000 0.02905 0.02905 2.96916 D36 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D37 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D38 2.07113 0.00047 0.00000 0.01414 0.01409 2.08522 D39 -2.18076 0.00029 0.00000 0.01236 0.01233 -2.16843 D40 2.18021 -0.00029 0.00000 -0.01219 -0.01215 2.16806 D41 -2.03158 0.00018 0.00000 0.00186 0.00185 -2.02973 D42 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D43 -2.07172 -0.00047 0.00000 -0.01394 -0.01389 -2.08562 D44 -0.00032 0.00000 0.00000 0.00011 0.00011 -0.00021 D45 2.03097 -0.00018 0.00000 -0.00167 -0.00166 2.02932 D46 -0.08118 0.00121 0.00000 0.04155 0.04152 -0.03966 D47 3.06375 0.00125 0.00000 0.03720 0.03724 3.10099 D48 0.08113 -0.00121 0.00000 -0.04153 -0.04149 0.03963 D49 -3.06381 -0.00125 0.00000 -0.03717 -0.03720 -3.10101 Item Value Threshold Converged? Maximum Force 0.009922 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.084451 0.001800 NO RMS Displacement 0.018856 0.001200 NO Predicted change in Energy=-1.060490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358180 -1.355981 0.109159 2 6 0 0.332624 -0.704656 -1.101779 3 6 0 0.332422 0.704523 -1.101915 4 6 0 -1.358689 1.355653 0.108693 5 6 0 -2.283913 0.698030 -0.700388 6 6 0 -2.283665 -0.698977 -0.700127 7 1 0 -0.009660 -1.350036 -1.914209 8 1 0 -2.879897 -1.254532 -1.437622 9 1 0 -1.202972 2.442123 0.010626 10 1 0 -2.880323 1.253101 -1.438102 11 1 0 -1.202089 -2.442431 0.011470 12 1 0 -0.009983 1.349644 -1.914501 13 6 0 -0.969421 -0.761081 1.418768 14 1 0 0.035675 -1.145519 1.739397 15 1 0 -1.707820 -1.128994 2.184249 16 6 0 -0.969840 0.761354 1.418546 17 1 0 -1.708605 1.129081 2.183764 18 1 0 0.034977 1.146445 1.739258 19 6 0 1.443687 -1.139017 -0.212084 20 6 0 1.443327 1.139364 -0.212250 21 8 0 2.070461 0.000310 0.331543 22 8 0 1.901036 -2.218298 0.125662 23 8 0 1.900329 2.218832 0.125370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.179314 0.000000 3 C 2.927544 1.409180 0.000000 4 C 2.711634 2.927568 2.179312 0.000000 5 C 2.394015 2.995815 2.646975 1.393958 0.000000 6 C 1.393959 2.646946 2.995857 2.394009 1.397008 7 H 2.431575 1.092573 2.235634 3.637687 3.292440 8 H 2.172199 3.276499 3.777512 3.393852 2.170532 9 H 3.802550 3.673924 2.571854 1.101944 2.171597 10 H 3.393854 3.777427 3.276537 2.172203 1.099105 11 H 1.101945 2.571872 3.673918 3.802555 3.396996 12 H 3.637752 2.235631 1.092574 2.431535 2.658840 13 C 1.490005 2.837545 3.193217 2.519601 2.889241 14 H 2.155180 2.890470 3.403493 3.295346 3.838191 15 H 2.116547 3.891202 4.280566 3.256270 3.462807 16 C 2.519605 3.193374 2.837576 1.490003 2.494129 17 H 3.256120 4.280655 3.891238 2.116529 2.972393 18 H 3.295488 3.403918 2.890680 2.155183 3.395615 19 C 2.828556 1.488183 2.329238 3.765580 4.184278 20 C 3.765434 2.329235 1.488187 2.828618 3.784887 21 O 3.693854 2.360395 2.360401 3.694007 4.529047 22 O 3.371402 2.501527 3.537001 4.837274 5.167313 23 O 4.837088 3.537001 2.501537 3.371432 4.527979 6 7 8 9 10 6 C 0.000000 7 H 2.658753 0.000000 8 H 1.099105 2.911103 0.000000 9 H 3.396995 4.416951 4.309844 0.000000 10 H 2.170534 3.904320 2.507633 2.515172 0.000000 11 H 2.171591 2.514647 2.515157 4.884554 4.309836 12 H 3.292595 2.699680 3.904555 2.514528 2.911208 13 C 2.494155 3.518060 3.471653 3.506839 3.983739 14 H 3.395587 3.659606 4.313455 4.170620 4.934868 15 H 2.972565 4.441843 3.808868 4.210984 4.491166 16 C 2.889201 4.060439 3.983693 2.204898 3.471628 17 H 3.462560 5.081911 4.490877 2.588875 3.808703 18 H 3.838266 4.425181 4.934952 2.489873 4.313464 19 C 3.784835 2.248105 4.495406 4.458584 5.091406 20 C 4.184255 3.347380 5.091419 2.957998 4.495509 21 O 4.528991 3.345704 5.404685 4.096438 5.404756 22 O 4.527912 2.926723 5.121526 5.600680 6.112067 23 O 5.167287 4.532632 6.112099 3.113439 5.121691 11 12 13 14 15 11 H 0.000000 12 H 4.417048 0.000000 13 C 2.204895 4.060340 0.000000 14 H 2.489934 4.424804 1.122860 0.000000 15 H 2.588793 5.081934 1.125413 1.799428 0.000000 16 C 3.506856 3.518041 1.522434 2.179488 2.168947 17 H 4.210834 4.441818 2.168945 2.900652 2.258075 18 H 4.170805 3.659682 2.179492 2.291964 2.900514 19 C 2.957870 3.347359 2.936939 2.406412 3.959105 20 C 4.458423 2.248108 3.477537 3.318298 4.562717 21 O 4.096219 3.345693 3.317026 2.726780 4.356978 22 O 3.113304 4.532600 3.469169 2.689715 4.295137 23 O 5.600477 2.926748 4.334539 4.171436 5.335322 16 17 18 19 20 16 C 0.000000 17 H 1.125414 0.000000 18 H 1.122857 1.799436 0.000000 19 C 3.477855 4.563037 3.318966 0.000000 20 C 2.936965 3.959251 2.406633 2.278381 0.000000 21 O 3.317257 4.357315 2.727358 1.409412 1.409415 22 O 4.334951 5.335751 4.172213 1.219872 3.405521 23 O 3.469065 4.295224 2.689644 3.405517 1.219872 21 22 23 21 O 0.000000 22 O 2.234572 0.000000 23 O 2.234568 4.437130 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371057 -1.355885 0.134828 2 6 0 0.296939 -0.704636 -1.107377 3 6 0 0.296849 0.704544 -1.107440 4 6 0 -1.371354 1.355749 0.134505 5 6 0 -2.311549 0.698241 -0.657226 6 6 0 -2.311410 -0.698767 -0.657038 7 1 0 -0.060479 -1.349948 -1.913319 8 1 0 -2.921328 -1.254236 -1.383320 9 1 0 -1.217404 2.442211 0.033606 10 1 0 -2.921559 1.253397 -1.383669 11 1 0 -1.216902 -2.442344 0.034194 12 1 0 -0.060588 1.349732 -1.913474 13 6 0 -0.957912 -0.761083 1.436994 14 1 0 0.052954 -1.145618 1.738817 15 1 0 -1.681946 -1.128975 2.216085 16 6 0 -0.958210 0.761352 1.436854 17 1 0 -1.682557 1.129100 2.215726 18 1 0 0.052440 1.146346 1.738804 19 6 0 1.424354 -1.139131 -0.238564 20 6 0 1.424177 1.139250 -0.238612 21 8 0 2.061243 0.000118 0.293343 22 8 0 1.887830 -2.218465 0.090547 23 8 0 1.887478 2.218664 0.090485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197221 0.8815259 0.6759817 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6138108948 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=895364. SCF Done: E(RAM1) = -0.503843400169E-01 A.U. after 14 cycles Convg = 0.6798D-08 -V/T = 0.9997 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 -0.002294301 0.000231110 0.000543087 2 6 0.000731941 0.001742295 -0.001026490 3 6 0.000733127 -0.001741205 -0.001024905 4 6 -0.002293774 -0.000230704 0.000542908 5 6 0.001867534 0.001826003 0.000507626 6 6 0.001868311 -0.001825804 0.000508483 7 1 -0.000438111 0.000157194 0.000325285 8 1 -0.000212923 -0.000167832 -0.000140108 9 1 0.000382514 0.000053645 -0.000354928 10 1 -0.000212928 0.000167586 -0.000140279 11 1 0.000383036 -0.000053706 -0.000354959 12 1 -0.000438517 -0.000157164 0.000326408 13 6 -0.000366014 0.000589575 -0.000773203 14 1 0.000536266 -0.000249207 0.000201730 15 1 -0.000286642 -0.000258125 0.000413633 16 6 -0.000365267 -0.000590644 -0.000773063 17 1 -0.000285626 0.000258418 0.000414456 18 1 0.000538119 0.000249064 0.000199795 19 6 -0.001203037 0.000516282 0.000105367 20 6 -0.001202105 -0.000517458 0.000106009 21 8 0.001103041 0.000001387 -0.000702000 22 8 0.000728651 -0.001121034 0.000548244 23 8 0.000726707 0.001120322 0.000546903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294301 RMS 0.000842029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001369013 RMS 0.000350958 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02884 0.00159 0.00273 0.00346 0.00597 Eigenvalues --- 0.00599 0.00862 0.00965 0.01102 0.01178 Eigenvalues --- 0.01311 0.01378 0.01474 0.01832 0.02417 Eigenvalues --- 0.02447 0.02712 0.03035 0.03365 0.03676 Eigenvalues --- 0.03703 0.04348 0.04784 0.06794 0.07465 Eigenvalues --- 0.07836 0.08028 0.08400 0.08695 0.09826 Eigenvalues --- 0.10337 0.11381 0.11415 0.12572 0.13336 Eigenvalues --- 0.16287 0.16933 0.16998 0.22745 0.27498 Eigenvalues --- 0.28311 0.29903 0.31915 0.33436 0.34640 Eigenvalues --- 0.35450 0.35813 0.37185 0.37971 0.39383 Eigenvalues --- 0.39776 0.40636 0.40722 0.40897 0.41972 Eigenvalues --- 0.42974 0.44851 0.54080 0.59389 0.66192 Eigenvalues --- 0.71780 1.24601 1.255641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R15 R10 R11 1 0.35905 0.35904 0.22231 0.22231 0.19897 R17 D13 D12 R23 R6 1 0.19895 0.19047 -0.19043 0.18015 0.18013 RFO step: Lambda0=8.135351335D-05 Lambda=-1.12464464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00551283 RMS(Int)= 0.00004429 Iteration 2 RMS(Cart)= 0.00004722 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11831 0.00058 0.00000 -0.02186 -0.02186 4.09645 R2 2.63420 -0.00129 0.00000 0.00182 0.00182 2.63602 R3 4.59501 0.00013 0.00000 -0.00987 -0.00986 4.58515 R4 2.08237 0.00003 0.00000 0.00098 0.00098 2.08335 R5 2.81570 -0.00020 0.00000 0.00027 0.00027 2.81598 R6 5.34520 0.00020 0.00000 -0.01071 -0.01071 5.33448 R7 2.66296 -0.00108 0.00000 0.00317 0.00318 2.66615 R8 5.00200 -0.00024 0.00000 -0.02289 -0.02288 4.97912 R9 2.06466 -0.00015 0.00000 0.00049 0.00049 2.06515 R10 4.86013 0.00020 0.00000 -0.02746 -0.02746 4.83267 R11 5.36218 0.00017 0.00000 -0.00709 -0.00710 5.35509 R12 2.81226 0.00012 0.00000 0.00023 0.00024 2.81249 R13 4.11830 0.00058 0.00000 -0.02186 -0.02186 4.09644 R14 5.00206 -0.00024 0.00000 -0.02291 -0.02291 4.97915 R15 4.86010 0.00020 0.00000 -0.02744 -0.02744 4.83266 R16 2.06467 -0.00015 0.00000 0.00049 0.00048 2.06515 R17 5.36224 0.00017 0.00000 -0.00713 -0.00714 5.35511 R18 2.81227 0.00012 0.00000 0.00022 0.00023 2.81249 R19 2.63420 -0.00129 0.00000 0.00182 0.00182 2.63602 R20 2.08237 0.00003 0.00000 0.00098 0.00098 2.08335 R21 4.59493 0.00013 0.00000 -0.00981 -0.00980 4.58513 R22 2.81570 -0.00020 0.00000 0.00028 0.00028 2.81598 R23 5.34531 0.00020 0.00000 -0.01077 -0.01077 5.33454 R24 2.63996 0.00132 0.00000 -0.00133 -0.00133 2.63863 R25 2.07701 0.00029 0.00000 0.00112 0.00112 2.07812 R26 5.02448 -0.00048 0.00000 -0.01769 -0.01770 5.00678 R27 5.02432 -0.00048 0.00000 -0.01763 -0.01764 5.00668 R28 2.07701 0.00029 0.00000 0.00111 0.00111 2.07812 R29 2.12190 0.00066 0.00000 0.00303 0.00304 2.12493 R30 2.12672 0.00055 0.00000 0.00210 0.00210 2.12883 R31 2.87698 -0.00004 0.00000 0.00031 0.00031 2.87730 R32 5.55001 0.00010 0.00000 0.00633 0.00632 5.55633 R33 4.54746 -0.00029 0.00000 0.01140 0.01140 4.55886 R34 5.15287 0.00015 0.00000 0.04010 0.04009 5.19296 R35 5.08282 0.00011 0.00000 0.00254 0.00254 5.08537 R36 2.12672 0.00055 0.00000 0.00210 0.00210 2.12883 R37 2.12189 0.00066 0.00000 0.00303 0.00304 2.12493 R38 5.55006 0.00010 0.00000 0.00630 0.00630 5.55635 R39 4.54788 -0.00029 0.00000 0.01116 0.01116 4.55904 R40 5.15396 0.00015 0.00000 0.03946 0.03945 5.19341 R41 5.08269 0.00011 0.00000 0.00264 0.00264 5.08533 R42 2.66340 0.00023 0.00000 0.00051 0.00050 2.66390 R43 2.30522 0.00137 0.00000 0.00190 0.00189 2.30712 R44 2.66341 0.00023 0.00000 0.00050 0.00049 2.66390 R45 2.30522 0.00137 0.00000 0.00189 0.00189 2.30711 A1 2.10281 -0.00006 0.00000 -0.00011 -0.00011 2.10270 A2 2.08900 0.00001 0.00000 -0.00118 -0.00118 2.08782 A3 2.02040 0.00016 0.00000 0.00201 0.00201 2.02240 A4 2.20257 -0.00003 0.00000 -0.00426 -0.00427 2.19830 A5 1.86715 0.00024 0.00000 -0.00011 -0.00014 1.86702 A6 2.10138 -0.00009 0.00000 -0.00056 -0.00058 2.10080 A7 2.20257 -0.00003 0.00000 -0.00426 -0.00427 2.19830 A8 1.86715 0.00024 0.00000 -0.00010 -0.00013 1.86702 A9 2.10137 -0.00009 0.00000 -0.00056 -0.00058 2.10079 A10 2.10282 -0.00006 0.00000 -0.00011 -0.00012 2.10271 A11 2.08897 0.00001 0.00000 -0.00116 -0.00116 2.08780 A12 2.02041 0.00016 0.00000 0.00200 0.00200 2.02241 A13 2.06183 -0.00003 0.00000 -0.00053 -0.00053 2.06130 A14 2.10771 0.00001 0.00000 -0.00026 -0.00026 2.10745 A15 2.10046 0.00001 0.00000 0.00111 0.00111 2.10157 A16 2.06184 -0.00003 0.00000 -0.00053 -0.00053 2.06131 A17 2.10771 0.00001 0.00000 -0.00026 -0.00026 2.10745 A18 2.10046 0.00001 0.00000 0.00112 0.00112 2.10157 A19 1.92605 0.00004 0.00000 -0.00166 -0.00167 1.92438 A20 1.87142 -0.00003 0.00000 0.00160 0.00161 1.87303 A21 1.98129 0.00003 0.00000 -0.00050 -0.00051 1.98078 A22 1.85579 -0.00006 0.00000 -0.00019 -0.00019 1.85560 A23 1.92055 -0.00010 0.00000 -0.00054 -0.00053 1.92001 A24 1.90375 0.00012 0.00000 0.00142 0.00142 1.90517 A25 1.98129 0.00003 0.00000 -0.00050 -0.00051 1.98078 A26 1.87140 -0.00003 0.00000 0.00162 0.00162 1.87302 A27 1.92606 0.00004 0.00000 -0.00166 -0.00167 1.92439 A28 1.90374 0.00012 0.00000 0.00142 0.00142 1.90516 A29 1.92055 -0.00010 0.00000 -0.00054 -0.00054 1.92001 A30 1.85580 -0.00006 0.00000 -0.00020 -0.00020 1.85560 A31 1.90357 -0.00021 0.00000 -0.00009 -0.00012 1.90345 A32 2.35134 0.00044 0.00000 0.00198 0.00200 2.35334 A33 2.02827 -0.00023 0.00000 -0.00189 -0.00188 2.02639 A34 1.90357 -0.00021 0.00000 -0.00009 -0.00012 1.90345 A35 2.35135 0.00044 0.00000 0.00197 0.00198 2.35334 A36 2.02826 -0.00023 0.00000 -0.00188 -0.00187 2.02639 A37 1.88243 -0.00005 0.00000 0.00122 0.00115 1.88358 D1 -2.95485 0.00033 0.00000 0.00656 0.00656 -2.94828 D2 0.01359 0.00027 0.00000 0.00879 0.00879 0.02238 D3 0.59917 -0.00002 0.00000 0.00411 0.00412 0.60328 D4 -2.71558 -0.00008 0.00000 0.00634 0.00634 -2.70924 D5 -2.73840 0.00008 0.00000 -0.00163 -0.00163 -2.74003 D6 1.53064 0.00015 0.00000 -0.00143 -0.00143 1.52920 D7 -0.57315 0.00000 0.00000 -0.00400 -0.00400 -0.57715 D8 0.79683 -0.00021 0.00000 -0.00353 -0.00353 0.79330 D9 -1.21732 -0.00014 0.00000 -0.00333 -0.00333 -1.22065 D10 2.96208 -0.00029 0.00000 -0.00590 -0.00590 2.95618 D11 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D12 -2.64486 -0.00024 0.00000 0.01004 0.01003 -2.63483 D13 2.64473 0.00024 0.00000 -0.00998 -0.00997 2.63477 D14 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D15 0.02444 -0.00027 0.00000 -0.01118 -0.01118 0.01326 D16 -3.11596 -0.00008 0.00000 -0.00858 -0.00857 -3.12453 D17 2.70384 -0.00003 0.00000 -0.02178 -0.02178 2.68206 D18 -0.43655 0.00016 0.00000 -0.01917 -0.01918 -0.45573 D19 -0.02437 0.00027 0.00000 0.01114 0.01114 -0.01323 D20 3.11603 0.00008 0.00000 0.00852 0.00852 3.12455 D21 -2.70373 0.00003 0.00000 0.02172 0.02173 -2.68201 D22 0.43666 -0.00016 0.00000 0.01911 0.01911 0.45577 D23 2.95486 -0.00033 0.00000 -0.00656 -0.00656 2.94829 D24 -0.01360 -0.00027 0.00000 -0.00878 -0.00878 -0.02238 D25 -0.59920 0.00002 0.00000 -0.00410 -0.00410 -0.60330 D26 2.71553 0.00008 0.00000 -0.00632 -0.00632 2.70921 D27 0.57342 0.00000 0.00000 0.00384 0.00384 0.57726 D28 -1.53034 -0.00015 0.00000 0.00126 0.00126 -1.52908 D29 2.73868 -0.00008 0.00000 0.00146 0.00147 2.74015 D30 -2.96185 0.00029 0.00000 0.00575 0.00576 -2.95609 D31 1.21757 0.00014 0.00000 0.00317 0.00317 1.22075 D32 -0.79658 0.00021 0.00000 0.00338 0.00338 -0.79321 D33 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D34 -2.96923 0.00006 0.00000 -0.00205 -0.00205 -2.97128 D35 2.96916 -0.00006 0.00000 0.00209 0.00209 2.97126 D36 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D37 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D38 2.08522 0.00007 0.00000 0.00282 0.00282 2.08804 D39 -2.16843 0.00000 0.00000 0.00309 0.00309 -2.16534 D40 2.16806 0.00000 0.00000 -0.00287 -0.00287 2.16518 D41 -2.02973 0.00006 0.00000 -0.00016 -0.00016 -2.02989 D42 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00008 D43 -2.08562 -0.00007 0.00000 -0.00259 -0.00259 -2.08820 D44 -0.00021 0.00000 0.00000 0.00012 0.00012 -0.00009 D45 2.02932 -0.00006 0.00000 0.00039 0.00040 2.02971 D46 -0.03966 0.00044 0.00000 0.01811 0.01812 -0.02154 D47 3.10099 0.00029 0.00000 0.01605 0.01606 3.11705 D48 0.03963 -0.00044 0.00000 -0.01810 -0.01810 0.02153 D49 -3.10101 -0.00029 0.00000 -0.01603 -0.01604 -3.11705 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.032677 0.001800 NO RMS Displacement 0.005517 0.001200 NO Predicted change in Energy=-1.597448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354143 -1.355438 0.109288 2 6 0 0.325448 -0.705499 -1.097226 3 6 0 0.325227 0.705365 -1.097401 4 6 0 -1.354627 1.355088 0.108861 5 6 0 -2.279796 0.697684 -0.702116 6 6 0 -2.279551 -0.698618 -0.701889 7 1 0 -0.014603 -1.347287 -1.913775 8 1 0 -2.876355 -1.255510 -1.438791 9 1 0 -1.193919 2.441006 0.007005 10 1 0 -2.876791 1.254129 -1.439201 11 1 0 -1.193057 -2.441332 0.007772 12 1 0 -0.014993 1.346840 -1.914125 13 6 0 -0.972216 -0.761200 1.421370 14 1 0 0.033732 -1.145688 1.744887 15 1 0 -1.713021 -1.130943 2.185281 16 6 0 -0.972541 0.761399 1.421147 17 1 0 -1.713574 1.131048 2.184884 18 1 0 0.033212 1.146412 1.744635 19 6 0 1.441862 -1.139662 -0.213947 20 6 0 1.441489 1.140097 -0.214209 21 8 0 2.080995 0.000383 0.314251 22 8 0 1.898716 -2.218751 0.128667 23 8 0 1.897988 2.219413 0.128159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167746 0.000000 3 C 2.919468 1.410865 0.000000 4 C 2.710526 2.919472 2.167744 0.000000 5 C 2.393850 2.985353 2.634853 1.394920 0.000000 6 C 1.394919 2.634836 2.985375 2.393848 1.396302 7 H 2.426359 1.092831 2.235024 3.631741 3.283462 8 H 2.173399 3.266608 3.769842 3.395012 2.171069 9 H 3.801200 3.664465 2.557336 1.102461 2.172821 10 H 3.395013 3.769805 3.266632 2.173401 1.099695 11 H 1.102461 2.557341 3.664464 3.801201 3.396817 12 H 3.631781 2.235022 1.092830 2.426346 2.649472 13 C 1.490150 2.833789 3.190357 2.519444 2.889170 14 H 2.155314 2.890756 3.404404 3.295148 3.839044 15 H 2.118712 3.887314 4.278140 3.258883 3.464415 16 C 2.519443 3.190418 2.833800 1.490151 2.494237 17 H 3.258819 4.278173 3.887327 2.118705 2.973749 18 H 3.295204 3.404577 2.890841 2.155319 3.396756 19 C 2.822887 1.488308 2.330556 3.761427 4.179102 20 C 3.761370 2.330556 1.488308 2.822917 3.779120 21 O 3.698708 2.360610 2.360611 3.698771 4.531637 22 O 3.365528 2.503580 3.539713 4.832904 5.162921 23 O 4.832833 3.539712 2.503580 3.365551 4.523151 6 7 8 9 10 6 C 0.000000 7 H 2.649420 0.000000 8 H 1.099695 2.902353 0.000000 9 H 3.396817 4.408100 4.311050 0.000000 10 H 2.171070 3.896755 2.509639 2.516396 0.000000 11 H 2.172819 2.505600 2.516389 4.882338 4.311046 12 H 3.283540 2.694127 3.896866 2.505555 2.902419 13 C 2.494248 3.519050 3.471399 3.507664 3.983946 14 H 3.396743 3.664531 4.314682 4.170340 4.936465 15 H 2.973821 4.442262 3.808249 4.215825 4.492193 16 C 2.889153 4.060284 3.983927 2.206782 3.471389 17 H 3.464313 5.082091 4.492075 2.594068 3.808178 18 H 3.839073 4.427728 4.936498 2.490218 4.314688 19 C 3.779091 2.248070 4.490063 4.451668 5.087460 20 C 4.179096 3.346014 5.087466 2.947317 4.490117 21 O 4.531612 3.342431 5.406084 4.095865 5.406119 22 O 4.523113 2.931179 5.117232 5.593973 6.109384 23 O 5.162917 4.533083 6.109401 3.102204 5.117314 11 12 13 14 15 11 H 0.000000 12 H 4.408148 0.000000 13 C 2.206779 4.060251 0.000000 14 H 2.490236 4.427578 1.124467 0.000000 15 H 2.594037 5.082110 1.126527 1.801475 0.000000 16 C 3.507669 3.519045 1.522599 2.180453 2.170984 17 H 4.215762 4.442254 2.170983 2.903481 2.261991 18 H 4.170411 3.664563 2.180452 2.292100 2.903420 19 C 2.947254 3.346002 2.940284 2.412447 3.963542 20 C 4.451600 2.248066 3.480808 3.323349 4.567944 21 O 4.095768 3.342421 3.335839 2.747997 4.378951 22 O 3.102132 4.533070 3.469552 2.691059 4.296236 23 O 5.593889 2.931178 4.335265 4.172909 5.338167 16 17 18 19 20 16 C 0.000000 17 H 1.126527 0.000000 18 H 1.124464 1.801476 0.000000 19 C 3.480935 4.568073 3.323623 0.000000 20 C 2.940296 3.963603 2.412540 2.279759 0.000000 21 O 3.335933 4.379090 2.748235 1.409676 1.409676 22 O 4.335426 5.338335 4.173222 1.220873 3.407122 23 O 3.469519 4.296282 2.691043 3.407121 1.220873 21 22 23 21 O 0.000000 22 O 2.234328 0.000000 23 O 2.234327 4.438164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367268 -1.355288 0.133993 2 6 0 0.290797 -0.705447 -1.101988 3 6 0 0.290768 0.705417 -1.102009 4 6 0 -1.367384 1.355238 0.133862 5 6 0 -2.306852 0.698049 -0.660684 6 6 0 -2.306797 -0.698253 -0.660609 7 1 0 -0.063741 -1.347100 -1.912459 8 1 0 -2.916626 -1.254984 -1.386893 9 1 0 -1.208354 2.441146 0.029293 10 1 0 -2.916721 1.254655 -1.387029 11 1 0 -1.208154 -2.441192 0.029527 12 1 0 -0.063764 1.347027 -1.912517 13 6 0 -0.962097 -0.761245 1.439174 14 1 0 0.049365 -1.145905 1.744796 15 1 0 -1.689318 -1.130969 2.216036 16 6 0 -0.962216 0.761355 1.439118 17 1 0 -1.689565 1.131022 2.215889 18 1 0 0.049158 1.146195 1.744796 19 6 0 1.422609 -1.139859 -0.238651 20 6 0 1.422546 1.139901 -0.238665 21 8 0 2.071147 0.000042 0.278273 22 8 0 1.885305 -2.219047 0.095708 23 8 0 1.885183 2.219117 0.095684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197097 0.8823718 0.6763324 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6537829336 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=895364. SCF Done: E(RAM1) = -0.504180362012E-01 A.U. after 14 cycles Convg = 0.2778D-08 -V/T = 0.9997 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 0.000781469 0.000071815 -0.000053761 2 6 -0.000431484 -0.000470728 0.000528050 3 6 -0.000432750 0.000470621 0.000527920 4 6 0.000781932 -0.000071477 -0.000052585 5 6 -0.000165576 -0.000345118 -0.000391557 6 6 -0.000166011 0.000344867 -0.000391606 7 1 -0.000005304 0.000145418 0.000120295 8 1 0.000005310 0.000064372 0.000153735 9 1 -0.000059063 -0.000136607 0.000057883 10 1 0.000005497 -0.000064336 0.000153648 11 1 -0.000059018 0.000136089 0.000057866 12 1 -0.000006201 -0.000145079 0.000120415 13 6 -0.000027557 0.000116853 0.000033132 14 1 -0.000329271 0.000086291 -0.000049502 15 1 0.000214564 0.000094138 -0.000173764 16 6 -0.000028350 -0.000116845 0.000032388 17 1 0.000215144 -0.000094008 -0.000173406 18 1 -0.000327746 -0.000086129 -0.000050402 19 6 0.000260049 -0.000407142 -0.000023061 20 6 0.000259839 0.000405872 -0.000023887 21 8 0.000083039 -0.000000145 -0.000176033 22 8 -0.000284507 0.000631052 -0.000113287 23 8 -0.000284004 -0.000629773 -0.000112481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781932 RMS 0.000277489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000686296 RMS 0.000137234 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 2 3 4 5 Eigenvalues --- -0.03372 0.00159 0.00273 0.00335 0.00595 Eigenvalues --- 0.00597 0.00862 0.00913 0.01159 0.01178 Eigenvalues --- 0.01270 0.01378 0.01474 0.01875 0.02417 Eigenvalues --- 0.02437 0.02705 0.03034 0.03364 0.03699 Eigenvalues --- 0.03703 0.04347 0.04783 0.06794 0.07459 Eigenvalues --- 0.07832 0.08028 0.08399 0.08695 0.09825 Eigenvalues --- 0.10335 0.11381 0.11413 0.12563 0.13335 Eigenvalues --- 0.16285 0.16933 0.16986 0.22733 0.27483 Eigenvalues --- 0.28308 0.29863 0.31903 0.33430 0.34639 Eigenvalues --- 0.35474 0.35807 0.37184 0.37971 0.39380 Eigenvalues --- 0.39793 0.40637 0.40722 0.40895 0.41969 Eigenvalues --- 0.42964 0.44817 0.54045 0.59387 0.66183 Eigenvalues --- 0.71772 1.24582 1.255661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R10 R15 R17 1 0.36205 0.36204 0.22817 0.22817 0.20534 R11 D12 D13 D18 D22 1 0.20532 -0.18620 0.18617 0.17848 -0.17846 RFO step: Lambda0=1.068334593D-05 Lambda=-1.29811636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285528 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09645 -0.00021 0.00000 0.00630 0.00630 4.10274 R2 2.63602 0.00029 0.00000 -0.00112 -0.00112 2.63489 R3 4.58515 -0.00014 0.00000 -0.00617 -0.00618 4.57897 R4 2.08335 -0.00006 0.00000 -0.00037 -0.00037 2.08298 R5 2.81598 -0.00016 0.00000 -0.00094 -0.00094 2.81504 R6 5.33448 -0.00006 0.00000 0.01361 0.01361 5.34809 R7 2.66615 0.00008 0.00000 -0.00149 -0.00149 2.66466 R8 4.97912 0.00002 0.00000 0.00341 0.00341 4.98253 R9 2.06515 -0.00010 0.00000 -0.00042 -0.00042 2.06473 R10 4.83267 -0.00015 0.00000 0.00730 0.00730 4.83997 R11 5.35509 -0.00022 0.00000 -0.00128 -0.00128 5.35381 R12 2.81249 -0.00012 0.00000 -0.00017 -0.00016 2.81233 R13 4.09644 -0.00021 0.00000 0.00629 0.00630 4.10274 R14 4.97915 0.00002 0.00000 0.00339 0.00339 4.98254 R15 4.83266 -0.00015 0.00000 0.00730 0.00730 4.83997 R16 2.06515 -0.00010 0.00000 -0.00042 -0.00042 2.06473 R17 5.35511 -0.00022 0.00000 -0.00130 -0.00130 5.35381 R18 2.81249 -0.00012 0.00000 -0.00017 -0.00016 2.81233 R19 2.63602 0.00029 0.00000 -0.00112 -0.00112 2.63489 R20 2.08335 -0.00006 0.00000 -0.00037 -0.00037 2.08298 R21 4.58513 -0.00014 0.00000 -0.00617 -0.00618 4.57895 R22 2.81598 -0.00016 0.00000 -0.00094 -0.00094 2.81503 R23 5.33454 -0.00006 0.00000 0.01358 0.01357 5.34811 R24 2.63863 -0.00035 0.00000 0.00097 0.00098 2.63960 R25 2.07812 -0.00014 0.00000 -0.00041 -0.00041 2.07771 R26 5.00678 -0.00007 0.00000 -0.00958 -0.00957 4.99720 R27 5.00668 -0.00007 0.00000 -0.00951 -0.00950 4.99718 R28 2.07812 -0.00014 0.00000 -0.00041 -0.00041 2.07771 R29 2.12493 -0.00030 0.00000 -0.00066 -0.00066 2.12427 R30 2.12883 -0.00029 0.00000 -0.00062 -0.00062 2.12821 R31 2.87730 -0.00044 0.00000 -0.00150 -0.00150 2.87579 R32 5.55633 0.00003 0.00000 0.00900 0.00900 5.56533 R33 4.55886 0.00007 0.00000 0.00482 0.00483 4.56369 R34 5.19296 0.00008 0.00000 0.01649 0.01649 5.20945 R35 5.08537 -0.00002 0.00000 0.00305 0.00305 5.08842 R36 2.12883 -0.00029 0.00000 -0.00062 -0.00062 2.12821 R37 2.12493 -0.00030 0.00000 -0.00066 -0.00066 2.12427 R38 5.55635 0.00003 0.00000 0.00898 0.00898 5.56533 R39 4.55904 0.00007 0.00000 0.00470 0.00471 4.56375 R40 5.19341 0.00008 0.00000 0.01621 0.01621 5.20962 R41 5.08533 -0.00002 0.00000 0.00306 0.00306 5.08839 R42 2.66390 -0.00013 0.00000 -0.00016 -0.00016 2.66374 R43 2.30712 -0.00069 0.00000 -0.00068 -0.00068 2.30644 R44 2.66390 -0.00013 0.00000 -0.00016 -0.00016 2.66374 R45 2.30711 -0.00068 0.00000 -0.00068 -0.00068 2.30644 A1 2.10270 0.00000 0.00000 0.00005 0.00004 2.10275 A2 2.08782 0.00003 0.00000 0.00140 0.00140 2.08922 A3 2.02240 -0.00007 0.00000 -0.00049 -0.00049 2.02191 A4 2.19830 -0.00004 0.00000 0.00061 0.00060 2.19891 A5 1.86702 -0.00004 0.00000 0.00022 0.00022 1.86723 A6 2.10080 0.00004 0.00000 0.00096 0.00096 2.10176 A7 2.19830 -0.00004 0.00000 0.00061 0.00060 2.19890 A8 1.86702 -0.00004 0.00000 0.00022 0.00022 1.86723 A9 2.10079 0.00004 0.00000 0.00096 0.00096 2.10176 A10 2.10271 0.00000 0.00000 0.00004 0.00004 2.10275 A11 2.08780 0.00003 0.00000 0.00142 0.00142 2.08922 A12 2.02241 -0.00007 0.00000 -0.00049 -0.00049 2.02192 A13 2.06130 -0.00007 0.00000 0.00017 0.00016 2.06147 A14 2.10745 0.00004 0.00000 0.00041 0.00041 2.10786 A15 2.10157 0.00004 0.00000 -0.00029 -0.00028 2.10129 A16 2.06131 -0.00007 0.00000 0.00016 0.00016 2.06147 A17 2.10745 0.00004 0.00000 0.00041 0.00041 2.10786 A18 2.10157 0.00004 0.00000 -0.00028 -0.00028 2.10129 A19 1.92438 -0.00004 0.00000 -0.00032 -0.00033 1.92405 A20 1.87303 0.00002 0.00000 -0.00003 -0.00003 1.87300 A21 1.98078 0.00004 0.00000 0.00057 0.00056 1.98134 A22 1.85560 0.00001 0.00000 -0.00065 -0.00065 1.85495 A23 1.92001 -0.00001 0.00000 0.00032 0.00032 1.92033 A24 1.90517 -0.00002 0.00000 0.00003 0.00003 1.90519 A25 1.98078 0.00004 0.00000 0.00057 0.00056 1.98134 A26 1.87302 0.00002 0.00000 -0.00002 -0.00002 1.87300 A27 1.92439 -0.00004 0.00000 -0.00033 -0.00033 1.92406 A28 1.90516 -0.00002 0.00000 0.00003 0.00003 1.90519 A29 1.92001 -0.00001 0.00000 0.00032 0.00032 1.92033 A30 1.85560 0.00001 0.00000 -0.00065 -0.00065 1.85495 A31 1.90345 0.00005 0.00000 -0.00011 -0.00011 1.90334 A32 2.35334 0.00002 0.00000 0.00018 0.00019 2.35352 A33 2.02639 -0.00006 0.00000 -0.00007 -0.00007 2.02632 A34 1.90345 0.00005 0.00000 -0.00011 -0.00011 1.90334 A35 2.35334 0.00002 0.00000 0.00019 0.00019 2.35352 A36 2.02639 -0.00006 0.00000 -0.00007 -0.00007 2.02632 A37 1.88358 -0.00001 0.00000 -0.00010 -0.00011 1.88347 D1 -2.94828 -0.00011 0.00000 -0.00141 -0.00141 -2.94969 D2 0.02238 -0.00002 0.00000 0.00049 0.00049 0.02287 D3 0.60328 -0.00001 0.00000 -0.00397 -0.00398 0.59931 D4 -2.70924 0.00009 0.00000 -0.00208 -0.00208 -2.71132 D5 -2.74003 -0.00001 0.00000 0.00304 0.00304 -2.73699 D6 1.52920 -0.00002 0.00000 0.00399 0.00399 1.53320 D7 -0.57715 -0.00002 0.00000 0.00362 0.00363 -0.57352 D8 0.79330 0.00008 0.00000 0.00049 0.00049 0.79379 D9 -1.22065 0.00007 0.00000 0.00144 0.00144 -1.21921 D10 2.95618 0.00006 0.00000 0.00107 0.00108 2.95726 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D12 -2.63483 0.00008 0.00000 -0.00381 -0.00381 -2.63864 D13 2.63477 -0.00008 0.00000 0.00385 0.00385 2.63862 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 0.01326 0.00001 0.00000 -0.00278 -0.00278 0.01049 D16 -3.12453 0.00000 0.00000 -0.00369 -0.00368 -3.12821 D17 2.68206 -0.00009 0.00000 0.00068 0.00068 2.68274 D18 -0.45573 -0.00010 0.00000 -0.00023 -0.00023 -0.45596 D19 -0.01323 -0.00001 0.00000 0.00275 0.00275 -0.01048 D20 3.12455 0.00000 0.00000 0.00367 0.00367 3.12822 D21 -2.68201 0.00009 0.00000 -0.00072 -0.00072 -2.68272 D22 0.45577 0.00010 0.00000 0.00020 0.00020 0.45597 D23 2.94829 0.00011 0.00000 0.00140 0.00140 2.94970 D24 -0.02238 0.00002 0.00000 -0.00049 -0.00049 -0.02287 D25 -0.60330 0.00001 0.00000 0.00399 0.00399 -0.59931 D26 2.70921 -0.00009 0.00000 0.00209 0.00210 2.71131 D27 0.57726 0.00002 0.00000 -0.00369 -0.00370 0.57356 D28 -1.52908 0.00002 0.00000 -0.00407 -0.00407 -1.53315 D29 2.74015 0.00001 0.00000 -0.00311 -0.00311 2.73704 D30 -2.95609 -0.00006 0.00000 -0.00113 -0.00113 -2.95722 D31 1.22075 -0.00007 0.00000 -0.00150 -0.00150 1.21924 D32 -0.79321 -0.00008 0.00000 -0.00055 -0.00055 -0.79375 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 -2.97128 -0.00009 0.00000 -0.00195 -0.00195 -2.97323 D35 2.97126 0.00009 0.00000 0.00196 0.00196 2.97322 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D38 2.08804 0.00003 0.00000 0.00041 0.00041 2.08845 D39 -2.16534 0.00003 0.00000 -0.00018 -0.00018 -2.16552 D40 2.16518 -0.00003 0.00000 0.00028 0.00028 2.16546 D41 -2.02989 0.00000 0.00000 0.00064 0.00064 -2.02925 D42 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D43 -2.08820 -0.00003 0.00000 -0.00030 -0.00030 -2.08851 D44 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D45 2.02971 0.00000 0.00000 -0.00053 -0.00053 2.02918 D46 -0.02154 -0.00001 0.00000 0.00450 0.00450 -0.01704 D47 3.11705 0.00000 0.00000 0.00522 0.00522 3.12227 D48 0.02153 0.00001 0.00000 -0.00449 -0.00449 0.01704 D49 -3.11705 0.00000 0.00000 -0.00522 -0.00522 -3.12227 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.014594 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-1.157808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357136 -1.355619 0.109907 2 6 0 0.327449 -0.705107 -1.095328 3 6 0 0.327214 0.704969 -1.095519 4 6 0 -1.357609 1.355258 0.109499 5 6 0 -2.280124 0.697946 -0.703549 6 6 0 -2.279883 -0.698872 -0.703336 7 1 0 -0.017526 -1.347311 -1.909185 8 1 0 -2.876132 -1.255378 -1.440658 9 1 0 -1.197710 2.441219 0.008923 10 1 0 -2.876562 1.254020 -1.441044 11 1 0 -1.196862 -2.441554 0.009658 12 1 0 -0.017964 1.346835 -1.909557 13 6 0 -0.973674 -0.760818 1.420721 14 1 0 0.032187 -1.145550 1.743000 15 1 0 -1.712986 -1.130463 2.185645 16 6 0 -0.973960 0.760987 1.420498 17 1 0 -1.713435 1.130579 2.185290 18 1 0 0.031746 1.146192 1.742694 19 6 0 1.445929 -1.139530 -0.214940 20 6 0 1.445544 1.140003 -0.215243 21 8 0 2.088718 0.000415 0.308792 22 8 0 1.901502 -2.218357 0.128924 23 8 0 1.900754 2.219074 0.128336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171079 0.000000 3 C 2.921663 1.410077 0.000000 4 C 2.710878 2.921666 2.171076 0.000000 5 C 2.393898 2.986886 2.636646 1.394325 0.000000 6 C 1.394325 2.636641 2.986894 2.393897 1.396818 7 H 2.423088 1.092610 2.234446 3.629709 3.279632 8 H 2.172935 3.268789 3.771406 3.394749 2.171181 9 H 3.801525 3.666722 2.561200 1.102267 2.172150 10 H 3.394749 3.771390 3.268795 2.172936 1.099479 11 H 1.102267 2.561203 3.666719 3.801525 3.396849 12 H 3.629721 2.234446 1.092610 2.423078 2.644406 13 C 1.489653 2.833113 3.189406 2.518827 2.889174 14 H 2.154377 2.887434 3.401273 3.294526 3.838080 15 H 2.118021 3.887041 4.277531 3.258142 3.465858 16 C 2.518828 3.189432 2.833114 1.489652 2.494317 17 H 3.258120 4.277547 3.887043 2.118019 2.975517 18 H 3.294548 3.401341 2.887462 2.154377 3.395552 19 C 2.830087 1.488222 2.330048 3.766836 4.183124 20 C 3.766812 2.330047 1.488222 2.830099 3.783446 21 O 3.708409 2.360378 2.360378 3.708435 4.538520 22 O 3.370965 2.503270 3.538854 4.836622 5.165640 23 O 4.836592 3.538853 2.503271 3.370974 4.526103 6 7 8 9 10 6 C 0.000000 7 H 2.644391 0.000000 8 H 1.099479 2.898206 0.000000 9 H 3.396849 4.407372 4.310825 0.000000 10 H 2.171181 3.893606 2.509398 2.516026 0.000000 11 H 2.172150 2.504029 2.516024 4.882773 4.310823 12 H 3.279660 2.694146 3.893649 2.504005 2.898224 13 C 2.494321 3.513754 3.471516 3.506623 3.983748 14 H 3.395548 3.658091 4.313474 4.169482 4.935270 15 H 2.975543 4.437256 3.810327 4.214325 4.493611 16 C 2.889168 4.055425 3.983742 2.205853 3.471512 17 H 3.465821 5.077477 4.493568 2.592359 3.810302 18 H 3.838092 4.422240 4.935283 2.488899 4.313475 19 C 3.783436 2.248408 4.493997 4.456535 5.090809 20 C 4.183122 3.346154 5.090813 2.954692 4.494017 21 O 4.538511 3.342462 5.411776 4.104638 5.411789 22 O 4.526088 2.931770 5.120224 5.597425 6.111636 23 O 5.165638 4.533254 6.111644 3.108712 5.120257 11 12 13 14 15 11 H 0.000000 12 H 4.407389 0.000000 13 C 2.205853 4.055408 0.000000 14 H 2.488907 4.422180 1.124117 0.000000 15 H 2.592347 5.077478 1.126201 1.800497 0.000000 16 C 3.506626 3.513746 1.521805 2.179730 2.170068 17 H 4.214304 4.437247 2.170067 2.902340 2.261042 18 H 4.169510 3.658096 2.179730 2.291743 2.902318 19 C 2.954666 3.346150 2.945045 2.415001 3.967573 20 C 4.456505 2.248407 3.484554 3.325064 4.571170 21 O 4.104598 3.342459 3.345759 2.756721 4.387985 22 O 3.108681 4.533250 3.472722 2.692674 4.298621 23 O 5.597389 2.931772 4.337321 4.173653 5.339573 16 17 18 19 20 16 C 0.000000 17 H 1.126201 0.000000 18 H 1.124116 1.800497 0.000000 19 C 3.484606 4.571223 3.325172 0.000000 20 C 2.945047 3.967593 2.415032 2.279534 0.000000 21 O 3.345796 4.388039 2.756813 1.409591 1.409591 22 O 4.337388 5.339643 4.173780 1.220515 3.406602 23 O 3.472705 4.298633 2.692660 3.406601 1.220515 21 22 23 21 O 0.000000 22 O 2.233910 0.000000 23 O 2.233908 4.437432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371477 -1.355449 0.134278 2 6 0 0.292351 -0.705046 -1.099511 3 6 0 0.292337 0.705031 -1.099519 4 6 0 -1.371525 1.355428 0.134223 5 6 0 -2.307916 0.698366 -0.663011 6 6 0 -2.307894 -0.698452 -0.662979 7 1 0 -0.066596 -1.347089 -1.907430 8 1 0 -2.916755 -1.254768 -1.390067 9 1 0 -1.213197 2.441377 0.031065 10 1 0 -2.916792 1.254630 -1.390126 11 1 0 -1.213113 -2.441396 0.031164 12 1 0 -0.066611 1.347057 -1.907452 13 6 0 -0.965556 -0.760878 1.438417 14 1 0 0.045608 -1.145811 1.743396 15 1 0 -1.691735 -1.130507 2.215828 16 6 0 -0.965603 0.760927 1.438392 17 1 0 -1.691830 1.130535 2.215768 18 1 0 0.045527 1.145932 1.743389 19 6 0 1.425656 -1.139758 -0.238437 20 6 0 1.425629 1.139776 -0.238444 21 8 0 2.077491 0.000018 0.274369 22 8 0 1.886872 -2.218702 0.097447 23 8 0 1.886821 2.218730 0.097436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203923 0.8804175 0.6750961 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5380322536 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=895364. SCF Done: E(RAM1) = -0.504194584502E-01 A.U. after 13 cycles Convg = 0.4053D-08 -V/T = 0.9997 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 -0.000187627 -0.000073041 -0.000009220 2 6 0.000034400 0.000186737 -0.000126340 3 6 0.000034508 -0.000186646 -0.000126549 4 6 -0.000187789 0.000073452 -0.000009521 5 6 0.000141469 0.000112817 0.000039058 6 6 0.000141593 -0.000112791 0.000039062 7 1 0.000014293 0.000012259 0.000029668 8 1 0.000003888 -0.000001576 -0.000005973 9 1 0.000024406 -0.000017437 -0.000029745 10 1 0.000003887 0.000001557 -0.000005980 11 1 0.000024444 0.000017251 -0.000029723 12 1 0.000014163 -0.000012202 0.000029585 13 6 0.000055855 -0.000160359 0.000097885 14 1 -0.000050916 0.000011950 0.000008825 15 1 0.000007081 -0.000001078 -0.000004903 16 6 0.000055693 0.000159955 0.000098319 17 1 0.000007245 0.000001111 -0.000004826 18 1 -0.000050404 -0.000011911 0.000008584 19 6 -0.000080813 -0.000030616 0.000008594 20 6 -0.000080655 0.000030090 0.000008514 21 8 0.000048251 -0.000000260 -0.000028896 22 8 0.000013552 -0.000034727 0.000006756 23 8 0.000013476 0.000035462 0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187789 RMS 0.000072604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168530 RMS 0.000032146 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 3 4 5 6 Eigenvalues --- -0.03607 0.00159 0.00273 0.00308 0.00585 Eigenvalues --- 0.00597 0.00862 0.00921 0.01178 0.01220 Eigenvalues --- 0.01335 0.01378 0.01474 0.01857 0.02417 Eigenvalues --- 0.02455 0.02704 0.03034 0.03364 0.03695 Eigenvalues --- 0.03703 0.04348 0.04783 0.06794 0.07467 Eigenvalues --- 0.07832 0.08028 0.08399 0.08695 0.09825 Eigenvalues --- 0.10335 0.11381 0.11411 0.12557 0.13334 Eigenvalues --- 0.16283 0.16933 0.16980 0.22728 0.27491 Eigenvalues --- 0.28309 0.29866 0.31906 0.33427 0.34638 Eigenvalues --- 0.35459 0.35805 0.37183 0.37961 0.39380 Eigenvalues --- 0.39772 0.40635 0.40722 0.40888 0.41968 Eigenvalues --- 0.42945 0.44821 0.54032 0.59386 0.66180 Eigenvalues --- 0.71762 1.24517 1.255661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R15 R10 R11 1 0.36016 0.36015 0.22741 0.22741 0.20480 R17 D13 D12 R23 R6 1 0.20479 0.18646 -0.18644 0.17488 0.17486 RFO step: Lambda0=5.010413849D-07 Lambda=-1.60215354D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108699 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10274 0.00005 0.00000 -0.00149 -0.00149 4.10126 R2 2.63489 -0.00009 0.00000 0.00015 0.00015 2.63504 R3 4.57897 0.00002 0.00000 0.00104 0.00104 4.58001 R4 2.08298 -0.00003 0.00000 -0.00004 -0.00004 2.08294 R5 2.81504 0.00006 0.00000 0.00026 0.00026 2.81530 R6 5.34809 -0.00003 0.00000 -0.00333 -0.00333 5.34476 R7 2.66466 -0.00012 0.00000 0.00014 0.00014 2.66479 R8 4.98253 -0.00005 0.00000 -0.00425 -0.00425 4.97828 R9 2.06473 -0.00004 0.00000 -0.00009 -0.00009 2.06464 R10 4.83997 0.00003 0.00000 -0.00177 -0.00177 4.83820 R11 5.35381 0.00006 0.00000 0.00227 0.00227 5.35608 R12 2.81233 0.00000 0.00000 -0.00007 -0.00007 2.81226 R13 4.10274 0.00005 0.00000 -0.00148 -0.00148 4.10126 R14 4.98254 -0.00005 0.00000 -0.00426 -0.00426 4.97828 R15 4.83997 0.00003 0.00000 -0.00177 -0.00177 4.83820 R16 2.06473 -0.00004 0.00000 -0.00009 -0.00009 2.06464 R17 5.35381 0.00006 0.00000 0.00227 0.00227 5.35607 R18 2.81233 0.00000 0.00000 -0.00007 -0.00007 2.81226 R19 2.63489 -0.00009 0.00000 0.00015 0.00015 2.63504 R20 2.08298 -0.00003 0.00000 -0.00004 -0.00004 2.08295 R21 4.57895 0.00002 0.00000 0.00107 0.00107 4.58002 R22 2.81503 0.00006 0.00000 0.00026 0.00026 2.81530 R23 5.34811 -0.00003 0.00000 -0.00335 -0.00335 5.34476 R24 2.63960 0.00010 0.00000 -0.00017 -0.00017 2.63944 R25 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R26 4.99720 -0.00002 0.00000 -0.00207 -0.00207 4.99513 R27 4.99718 -0.00002 0.00000 -0.00205 -0.00205 4.99513 R28 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R29 2.12427 -0.00004 0.00000 -0.00015 -0.00015 2.12412 R30 2.12821 -0.00001 0.00000 -0.00007 -0.00007 2.12814 R31 2.87579 0.00017 0.00000 0.00060 0.00060 2.87639 R32 5.56533 -0.00003 0.00000 0.00064 0.00064 5.56597 R33 4.56369 0.00001 0.00000 0.00358 0.00358 4.56727 R34 5.20945 0.00002 0.00000 0.00378 0.00378 5.21323 R35 5.08842 -0.00001 0.00000 0.00141 0.00141 5.08982 R36 2.12821 -0.00001 0.00000 -0.00007 -0.00007 2.12814 R37 2.12427 -0.00004 0.00000 -0.00015 -0.00015 2.12412 R38 5.56533 -0.00003 0.00000 0.00064 0.00064 5.56597 R39 4.56375 0.00001 0.00000 0.00352 0.00352 4.56727 R40 5.20962 0.00002 0.00000 0.00358 0.00358 5.21320 R41 5.08839 -0.00001 0.00000 0.00145 0.00145 5.08984 R42 2.66374 0.00003 0.00000 0.00008 0.00008 2.66382 R43 2.30644 0.00004 0.00000 0.00007 0.00007 2.30651 R44 2.66374 0.00003 0.00000 0.00008 0.00008 2.66382 R45 2.30644 0.00004 0.00000 0.00007 0.00007 2.30651 A1 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A2 2.08922 -0.00001 0.00000 -0.00016 -0.00016 2.08907 A3 2.02191 0.00002 0.00000 0.00020 0.00020 2.02212 A4 2.19891 0.00000 0.00000 -0.00014 -0.00015 2.19876 A5 1.86723 0.00003 0.00000 0.00003 0.00003 1.86726 A6 2.10176 -0.00003 0.00000 -0.00025 -0.00025 2.10151 A7 2.19890 0.00000 0.00000 -0.00014 -0.00014 2.19876 A8 1.86723 0.00003 0.00000 0.00003 0.00003 1.86726 A9 2.10176 -0.00003 0.00000 -0.00024 -0.00024 2.10151 A10 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A11 2.08922 -0.00001 0.00000 -0.00015 -0.00015 2.08907 A12 2.02192 0.00002 0.00000 0.00020 0.00020 2.02211 A13 2.06147 0.00003 0.00000 0.00008 0.00008 2.06155 A14 2.10786 -0.00001 0.00000 -0.00009 -0.00009 2.10777 A15 2.10129 -0.00001 0.00000 0.00000 0.00000 2.10129 A16 2.06147 0.00003 0.00000 0.00008 0.00008 2.06155 A17 2.10786 -0.00001 0.00000 -0.00009 -0.00009 2.10777 A18 2.10129 -0.00001 0.00000 0.00000 0.00000 2.10129 A19 1.92405 0.00001 0.00000 0.00008 0.00008 1.92414 A20 1.87300 0.00000 0.00000 0.00004 0.00004 1.87304 A21 1.98134 -0.00002 0.00000 -0.00009 -0.00009 1.98126 A22 1.85495 0.00000 0.00000 0.00011 0.00011 1.85506 A23 1.92033 0.00000 0.00000 -0.00011 -0.00011 1.92022 A24 1.90519 0.00001 0.00000 -0.00002 -0.00002 1.90517 A25 1.98134 -0.00002 0.00000 -0.00009 -0.00009 1.98126 A26 1.87300 0.00000 0.00000 0.00004 0.00004 1.87304 A27 1.92406 0.00001 0.00000 0.00008 0.00008 1.92414 A28 1.90519 0.00001 0.00000 -0.00002 -0.00002 1.90517 A29 1.92033 0.00000 0.00000 -0.00011 -0.00011 1.92022 A30 1.85495 0.00000 0.00000 0.00011 0.00011 1.85506 A31 1.90334 -0.00003 0.00000 -0.00006 -0.00006 1.90327 A32 2.35352 0.00001 0.00000 0.00010 0.00010 2.35363 A33 2.02632 0.00002 0.00000 -0.00004 -0.00004 2.02628 A34 1.90334 -0.00003 0.00000 -0.00006 -0.00006 1.90327 A35 2.35352 0.00001 0.00000 0.00010 0.00010 2.35363 A36 2.02632 0.00002 0.00000 -0.00004 -0.00004 2.02628 A37 1.88347 0.00000 0.00000 0.00009 0.00009 1.88356 D1 -2.94969 0.00004 0.00000 0.00048 0.00048 -2.94921 D2 0.02287 0.00002 0.00000 0.00045 0.00045 0.02332 D3 0.59931 0.00000 0.00000 0.00031 0.00032 0.59962 D4 -2.71132 -0.00002 0.00000 0.00028 0.00028 -2.71103 D5 -2.73699 0.00002 0.00000 -0.00012 -0.00012 -2.73711 D6 1.53320 0.00002 0.00000 -0.00031 -0.00031 1.53288 D7 -0.57352 0.00001 0.00000 -0.00027 -0.00027 -0.57379 D8 0.79379 -0.00001 0.00000 -0.00024 -0.00024 0.79355 D9 -1.21921 -0.00002 0.00000 -0.00043 -0.00043 -1.21964 D10 2.95726 -0.00002 0.00000 -0.00038 -0.00038 2.95687 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -2.63864 0.00000 0.00000 0.00079 0.00079 -2.63784 D13 2.63862 0.00000 0.00000 -0.00077 -0.00077 2.63784 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.01049 -0.00001 0.00000 -0.00079 -0.00079 0.00970 D16 -3.12821 0.00000 0.00000 -0.00072 -0.00072 -3.12893 D17 2.68274 0.00000 0.00000 -0.00149 -0.00149 2.68125 D18 -0.45596 0.00001 0.00000 -0.00142 -0.00142 -0.45738 D19 -0.01048 0.00001 0.00000 0.00077 0.00077 -0.00970 D20 3.12822 0.00000 0.00000 0.00071 0.00071 3.12892 D21 -2.68272 0.00000 0.00000 0.00147 0.00147 -2.68125 D22 0.45597 -0.00001 0.00000 0.00140 0.00140 0.45738 D23 2.94970 -0.00004 0.00000 -0.00048 -0.00048 2.94921 D24 -0.02287 -0.00002 0.00000 -0.00045 -0.00045 -0.02332 D25 -0.59931 0.00000 0.00000 -0.00031 -0.00031 -0.59962 D26 2.71131 0.00002 0.00000 -0.00027 -0.00027 2.71103 D27 0.57356 -0.00001 0.00000 0.00022 0.00022 0.57378 D28 -1.53315 -0.00002 0.00000 0.00026 0.00026 -1.53289 D29 2.73704 -0.00002 0.00000 0.00007 0.00007 2.73711 D30 -2.95722 0.00002 0.00000 0.00034 0.00034 -2.95688 D31 1.21924 0.00002 0.00000 0.00039 0.00039 1.21963 D32 -0.79375 0.00001 0.00000 0.00020 0.00020 -0.79356 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.97323 0.00002 0.00000 0.00005 0.00005 -2.97318 D35 2.97322 -0.00002 0.00000 -0.00004 -0.00004 2.97318 D36 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 2.08845 0.00000 0.00000 0.00002 0.00002 2.08847 D39 -2.16552 0.00000 0.00000 0.00007 0.00007 -2.16545 D40 2.16546 0.00000 0.00000 -0.00001 -0.00001 2.16546 D41 -2.02925 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 -2.08851 0.00000 0.00000 0.00005 0.00005 -2.08846 D44 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D45 2.02918 0.00000 0.00000 0.00009 0.00009 2.02927 D46 -0.01704 0.00001 0.00000 0.00127 0.00127 -0.01577 D47 3.12227 0.00000 0.00000 0.00122 0.00122 3.12348 D48 0.01704 -0.00001 0.00000 -0.00127 -0.00126 0.01577 D49 -3.12227 0.00000 0.00000 -0.00121 -0.00121 -3.12348 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003605 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-5.505600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356205 -1.355718 0.110418 2 6 0 0.326466 -0.705145 -1.096040 3 6 0 0.326225 0.705004 -1.096249 4 6 0 -1.356668 1.355351 0.110024 5 6 0 -2.278727 0.697905 -0.703572 6 6 0 -2.278488 -0.698824 -0.703369 7 1 0 -0.017905 -1.347201 -1.910201 8 1 0 -2.874278 -1.255329 -1.441075 9 1 0 -1.196452 2.441219 0.009180 10 1 0 -2.874709 1.253993 -1.441437 11 1 0 -1.195617 -2.441560 0.009888 12 1 0 -0.018366 1.346702 -1.910600 13 6 0 -0.973886 -0.760989 1.421755 14 1 0 0.031651 -1.145597 1.744907 15 1 0 -1.713899 -1.130588 2.185967 16 6 0 -0.974142 0.761133 1.421533 17 1 0 -1.714277 1.130705 2.185640 18 1 0 0.031266 1.146172 1.744569 19 6 0 1.444931 -1.139585 -0.215702 20 6 0 1.444541 1.140090 -0.216040 21 8 0 2.088366 0.000440 0.307173 22 8 0 1.900206 -2.218404 0.128710 23 8 0 1.899448 2.219166 0.128048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170293 0.000000 3 C 2.921162 1.410149 0.000000 4 C 2.711069 2.921159 2.170293 0.000000 5 C 2.393949 2.984897 2.634391 1.394404 0.000000 6 C 1.394404 2.634391 2.984897 2.393949 1.396729 7 H 2.423639 1.092560 2.234388 3.630067 3.278679 8 H 2.172959 3.265963 3.768956 3.394804 2.171109 9 H 3.801644 3.666115 2.560265 1.102247 2.172205 10 H 3.394804 3.768957 3.265963 2.172959 1.099488 11 H 1.102247 2.560265 3.666116 3.801644 3.396821 12 H 3.630069 2.234388 1.092560 2.423643 2.643309 13 C 1.489791 2.834313 3.190575 2.519138 2.889290 14 H 2.154496 2.889965 3.403478 3.294695 3.838150 15 H 2.118143 3.887887 4.278369 3.258381 3.465812 16 C 2.519137 3.190568 2.834313 1.489791 2.494395 17 H 3.258383 4.278364 3.887886 2.118144 2.975477 18 H 3.294690 3.403465 2.889961 2.154496 3.395644 19 C 2.828327 1.488186 2.330102 3.765602 4.180911 20 C 3.765609 2.330103 1.488186 2.828326 3.780997 21 O 3.707148 2.360328 2.360327 3.707143 4.536470 22 O 3.368794 2.503322 3.538962 4.835214 5.163432 23 O 4.835224 3.538963 2.503322 3.368797 4.523602 6 7 8 9 10 6 C 0.000000 7 H 2.643307 0.000000 8 H 1.099488 2.896099 0.000000 9 H 3.396822 4.407395 4.310778 0.000000 10 H 2.171109 3.891951 2.509321 2.516017 0.000000 11 H 2.172205 2.504271 2.516017 4.882779 4.310778 12 H 3.278678 2.693903 3.891946 2.504278 2.896101 13 C 2.494395 3.515605 3.471550 3.506999 3.983861 14 H 3.395645 3.661000 4.313577 4.169680 4.935357 15 H 2.975474 4.438684 3.810180 4.214731 4.493525 16 C 2.889290 4.057082 3.983862 2.206094 3.471550 17 H 3.465817 5.078742 4.493531 2.592791 3.810183 18 H 3.838147 4.424554 4.935354 2.489179 4.313577 19 C 3.780997 2.248182 4.491159 4.455293 5.088313 20 C 4.180913 3.345975 5.088314 2.952712 4.491157 21 O 4.536472 3.342045 5.409359 4.103198 5.409357 22 O 4.523600 2.931774 5.117366 5.596040 6.109231 23 O 5.163436 4.533176 6.109233 3.106129 5.117365 11 12 13 14 15 11 H 0.000000 12 H 4.407394 0.000000 13 C 2.206094 4.057089 0.000000 14 H 2.489177 4.424566 1.124035 0.000000 15 H 2.592794 5.078745 1.126163 1.800473 0.000000 16 C 3.506998 3.515609 1.522122 2.179864 2.170301 17 H 4.214734 4.438688 2.170301 2.902423 2.261294 18 H 4.169674 3.661002 2.179863 2.291769 2.902425 19 C 2.952715 3.345974 2.945382 2.416896 3.968161 20 C 4.455300 2.248181 3.485006 3.326550 4.571801 21 O 4.103205 3.342044 3.346558 2.758724 4.389340 22 O 3.106129 4.533175 3.472236 2.693419 4.298535 23 O 5.596049 2.931773 4.337171 4.174270 5.339678 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124035 1.800473 0.000000 19 C 3.484994 4.571789 3.326529 0.000000 20 C 2.945384 3.968159 2.416893 2.279675 0.000000 21 O 3.346552 4.389331 2.758707 1.409633 1.409633 22 O 4.337154 5.339661 4.174243 1.220551 3.406753 23 O 3.472245 4.298539 2.693429 3.406752 1.220551 21 22 23 21 O 0.000000 22 O 2.233948 0.000000 23 O 2.233947 4.437570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370417 1.355531 0.134278 2 6 0 -0.292048 0.705072 -1.099936 3 6 0 -0.292054 -0.705077 -1.099933 4 6 0 1.370404 -1.355538 0.134290 5 6 0 2.305999 -0.698377 -0.663936 6 6 0 2.306005 0.698352 -0.663943 7 1 0 0.065947 1.346946 -1.908345 8 1 0 2.914096 1.254642 -1.391707 9 1 0 1.211696 -2.441393 0.030952 10 1 0 2.914086 -1.254679 -1.391693 11 1 0 1.211719 2.441386 0.030928 12 1 0 0.065935 -1.346957 -1.908339 13 6 0 0.966209 0.761066 1.439155 14 1 0 -0.044501 1.145898 1.745462 15 1 0 1.693460 1.130649 2.215528 16 6 0 0.966198 -0.761056 1.439160 17 1 0 1.693441 -1.130644 2.215540 18 1 0 -0.044518 -1.145871 1.745466 19 6 0 -1.424939 1.139841 -0.238408 20 6 0 -1.424949 -1.139834 -0.238405 21 8 0 -2.077194 0.000007 0.273848 22 8 0 -1.885693 2.218791 0.098216 23 8 0 -1.885715 -2.218779 0.098220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199276 0.8809665 0.6755156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5628379898 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=895364. SCF Done: E(RAM1) = -0.504197572303E-01 A.U. after 18 cycles Convg = 0.9028D-08 -V/T = 0.9997 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 0.000008630 0.000026805 -0.000009197 2 6 0.000007613 -0.000017637 0.000049622 3 6 0.000007426 0.000017664 0.000049643 4 6 0.000008744 -0.000026667 -0.000009059 5 6 -0.000034860 -0.000000752 0.000013477 6 6 -0.000034886 0.000000737 0.000013411 7 1 -0.000005820 -0.000005752 -0.000010207 8 1 0.000000325 -0.000001071 -0.000000264 9 1 0.000009277 -0.000000604 0.000001281 10 1 0.000000360 0.000001060 -0.000000285 11 1 0.000009255 0.000000426 0.000001319 12 1 -0.000006041 0.000005858 -0.000010206 13 6 0.000017528 0.000020624 -0.000027153 14 1 -0.000007109 -0.000001254 -0.000009656 15 1 0.000000340 0.000001807 -0.000005676 16 6 0.000017388 -0.000020658 -0.000027131 17 1 0.000000361 -0.000001814 -0.000005692 18 1 -0.000006966 0.000001449 -0.000009615 19 6 0.000023209 -0.000007304 -0.000005054 20 6 0.000023354 0.000007042 -0.000005209 21 8 -0.000005172 -0.000000106 0.000024874 22 8 -0.000016419 0.000025435 -0.000009650 23 8 -0.000016536 -0.000025286 -0.000009572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049643 RMS 0.000016117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031395 RMS 0.000008446 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 3 4 5 6 7 Eigenvalues --- -0.03723 0.00159 0.00265 0.00273 0.00573 Eigenvalues --- 0.00597 0.00862 0.00988 0.01178 0.01229 Eigenvalues --- 0.01378 0.01474 0.01550 0.01928 0.02417 Eigenvalues --- 0.02452 0.02708 0.03034 0.03364 0.03703 Eigenvalues --- 0.03721 0.04348 0.04783 0.06796 0.07479 Eigenvalues --- 0.07832 0.08028 0.08399 0.08698 0.09824 Eigenvalues --- 0.10336 0.11381 0.11411 0.12557 0.13334 Eigenvalues --- 0.16286 0.16933 0.16983 0.22728 0.27489 Eigenvalues --- 0.28308 0.29860 0.31900 0.33427 0.34638 Eigenvalues --- 0.35427 0.35790 0.37183 0.37952 0.39379 Eigenvalues --- 0.39750 0.40633 0.40722 0.40889 0.41968 Eigenvalues --- 0.42946 0.44809 0.54033 0.59386 0.66178 Eigenvalues --- 0.71750 1.24494 1.255661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R13 R10 R15 R17 1 0.36099 0.36099 0.23240 0.23238 0.20303 R11 D12 D13 D18 D22 1 0.20302 -0.18486 0.18480 0.17698 -0.17694 RFO step: Lambda0=1.136464122D-08 Lambda=-2.01377493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034071 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10126 -0.00001 0.00000 0.00024 0.00024 4.10150 R2 2.63504 0.00000 0.00000 -0.00005 -0.00005 2.63499 R3 4.58001 -0.00001 0.00000 -0.00042 -0.00042 4.57959 R4 2.08294 0.00001 0.00000 0.00000 0.00000 2.08295 R5 2.81530 -0.00002 0.00000 -0.00006 -0.00006 2.81524 R6 5.34476 0.00001 0.00000 0.00090 0.00090 5.34567 R7 2.66479 0.00000 0.00000 -0.00007 -0.00007 2.66472 R8 4.97828 0.00002 0.00000 0.00140 0.00140 4.97968 R9 2.06464 0.00001 0.00000 0.00003 0.00003 2.06467 R10 4.83820 -0.00001 0.00000 -0.00017 -0.00017 4.83803 R11 5.35608 -0.00003 0.00000 -0.00086 -0.00086 5.35522 R12 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81228 R13 4.10126 -0.00001 0.00000 0.00024 0.00024 4.10150 R14 4.97828 0.00002 0.00000 0.00140 0.00140 4.97968 R15 4.83820 -0.00001 0.00000 -0.00017 -0.00017 4.83803 R16 2.06464 0.00001 0.00000 0.00003 0.00003 2.06467 R17 5.35607 -0.00003 0.00000 -0.00086 -0.00086 5.35522 R18 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81228 R19 2.63504 0.00000 0.00000 -0.00005 -0.00005 2.63499 R20 2.08295 0.00001 0.00000 0.00000 0.00000 2.08295 R21 4.58002 -0.00001 0.00000 -0.00042 -0.00042 4.57960 R22 2.81530 -0.00002 0.00000 -0.00006 -0.00006 2.81524 R23 5.34476 0.00001 0.00000 0.00090 0.00090 5.34567 R24 2.63944 -0.00001 0.00000 0.00006 0.00006 2.63950 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R26 4.99513 0.00001 0.00000 0.00085 0.00085 4.99598 R27 4.99513 0.00001 0.00000 0.00085 0.00085 4.99598 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R29 2.12412 -0.00001 0.00000 -0.00002 -0.00002 2.12410 R30 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R31 2.87639 -0.00003 0.00000 -0.00007 -0.00007 2.87633 R32 5.56597 0.00000 0.00000 -0.00031 -0.00031 5.56566 R33 4.56727 -0.00001 0.00000 -0.00098 -0.00098 4.56629 R34 5.21323 0.00000 0.00000 -0.00079 -0.00079 5.21244 R35 5.08982 0.00000 0.00000 -0.00050 -0.00050 5.08933 R36 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R37 2.12412 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R38 5.56597 0.00000 0.00000 -0.00031 -0.00031 5.56566 R39 4.56727 -0.00001 0.00000 -0.00099 -0.00099 4.56628 R40 5.21320 0.00000 0.00000 -0.00079 -0.00079 5.21241 R41 5.08984 0.00000 0.00000 -0.00051 -0.00051 5.08933 R42 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R43 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 R44 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R45 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 A1 2.10275 0.00000 0.00000 0.00008 0.00008 2.10282 A2 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A3 2.02212 -0.00001 0.00000 -0.00003 -0.00003 2.02209 A4 2.19876 -0.00001 0.00000 0.00002 0.00002 2.19878 A5 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A6 2.10151 0.00001 0.00000 0.00004 0.00004 2.10156 A7 2.19876 -0.00001 0.00000 0.00002 0.00002 2.19878 A8 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A9 2.10151 0.00001 0.00000 0.00004 0.00004 2.10156 A10 2.10275 0.00000 0.00000 0.00008 0.00008 2.10282 A11 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A12 2.02211 -0.00001 0.00000 -0.00003 -0.00003 2.02209 A13 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A14 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A17 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A20 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A23 1.92022 0.00000 0.00000 0.00010 0.00010 1.92032 A24 1.90517 0.00000 0.00000 -0.00004 -0.00004 1.90513 A25 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A27 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A28 1.90517 0.00000 0.00000 -0.00004 -0.00004 1.90513 A29 1.92022 0.00000 0.00000 0.00010 0.00010 1.92032 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.90327 0.00001 0.00000 0.00002 0.00002 1.90330 A32 2.35363 -0.00001 0.00000 -0.00006 -0.00006 2.35357 A33 2.02628 0.00000 0.00000 0.00004 0.00004 2.02632 A34 1.90327 0.00001 0.00000 0.00002 0.00002 1.90330 A35 2.35363 -0.00001 0.00000 -0.00006 -0.00006 2.35357 A36 2.02628 0.00000 0.00000 0.00004 0.00004 2.02632 A37 1.88356 -0.00001 0.00000 -0.00004 -0.00004 1.88351 D1 -2.94921 0.00000 0.00000 0.00020 0.00020 -2.94901 D2 0.02332 0.00000 0.00000 0.00011 0.00011 0.02343 D3 0.59962 0.00000 0.00000 0.00006 0.00006 0.59969 D4 -2.71103 0.00000 0.00000 -0.00002 -0.00002 -2.71106 D5 -2.73711 -0.00001 0.00000 -0.00021 -0.00021 -2.73732 D6 1.53288 -0.00001 0.00000 -0.00016 -0.00016 1.53273 D7 -0.57379 -0.00001 0.00000 -0.00007 -0.00007 -0.57386 D8 0.79355 0.00000 0.00000 -0.00036 -0.00036 0.79319 D9 -1.21964 0.00000 0.00000 -0.00031 -0.00031 -1.21995 D10 2.95687 0.00000 0.00000 -0.00022 -0.00022 2.95665 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.63784 0.00000 0.00000 -0.00013 -0.00013 -2.63798 D13 2.63784 0.00000 0.00000 0.00013 0.00013 2.63798 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00970 0.00001 0.00000 0.00018 0.00018 0.00988 D16 -3.12893 0.00000 0.00000 0.00014 0.00014 -3.12879 D17 2.68125 0.00000 0.00000 0.00029 0.00029 2.68154 D18 -0.45738 0.00000 0.00000 0.00025 0.00025 -0.45713 D19 -0.00970 -0.00001 0.00000 -0.00018 -0.00018 -0.00988 D20 3.12892 0.00000 0.00000 -0.00013 -0.00013 3.12879 D21 -2.68125 0.00000 0.00000 -0.00030 -0.00030 -2.68155 D22 0.45738 0.00000 0.00000 -0.00025 -0.00025 0.45712 D23 2.94921 0.00000 0.00000 -0.00020 -0.00020 2.94901 D24 -0.02332 0.00000 0.00000 -0.00011 -0.00011 -0.02343 D25 -0.59962 0.00000 0.00000 -0.00006 -0.00006 -0.59969 D26 2.71103 0.00000 0.00000 0.00002 0.00002 2.71106 D27 0.57378 0.00001 0.00000 0.00007 0.00007 0.57385 D28 -1.53289 0.00001 0.00000 0.00015 0.00015 -1.53273 D29 2.73711 0.00001 0.00000 0.00021 0.00021 2.73731 D30 -2.95688 0.00000 0.00000 0.00022 0.00022 -2.95666 D31 1.21963 0.00000 0.00000 0.00031 0.00031 1.21994 D32 -0.79356 0.00000 0.00000 0.00036 0.00036 -0.79320 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97318 0.00000 0.00000 0.00008 0.00008 -2.97310 D35 2.97318 0.00000 0.00000 -0.00008 -0.00008 2.97310 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08847 0.00000 0.00000 -0.00008 -0.00008 2.08838 D39 -2.16545 0.00000 0.00000 -0.00009 -0.00009 -2.16554 D40 2.16546 0.00000 0.00000 0.00009 0.00009 2.16555 D41 -2.02927 0.00000 0.00000 0.00001 0.00001 -2.02926 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.08846 0.00000 0.00000 0.00009 0.00009 -2.08837 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D45 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D46 -0.01577 -0.00001 0.00000 -0.00029 -0.00029 -0.01606 D47 3.12348 0.00000 0.00000 -0.00026 -0.00026 3.12323 D48 0.01577 0.00001 0.00000 0.00029 0.00029 0.01606 D49 -3.12348 0.00000 0.00000 0.00025 0.00025 -3.12323 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001290 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-9.500655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1703 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4236 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1022 -DE/DX = 0.0 ! ! R5 R(1,13) 1.4898 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8283 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R8 R(2,6) 2.6344 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(2,11) 2.5603 -DE/DX = 0.0 ! ! R11 R(2,13) 2.8343 -DE/DX = 0.0 ! ! R12 R(2,19) 1.4882 -DE/DX = 0.0 ! ! R13 R(3,4) 2.1703 -DE/DX = 0.0 ! ! R14 R(3,5) 2.6344 -DE/DX = 0.0 ! ! R15 R(3,9) 2.5603 -DE/DX = 0.0 ! ! R16 R(3,12) 1.0926 -DE/DX = 0.0 ! ! R17 R(3,16) 2.8343 -DE/DX = 0.0 ! ! R18 R(3,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R20 R(4,9) 1.1022 -DE/DX = 0.0 ! ! R21 R(4,12) 2.4236 -DE/DX = 0.0 ! ! R22 R(4,16) 1.4898 -DE/DX = 0.0 ! ! R23 R(4,20) 2.8283 -DE/DX = 0.0 ! ! R24 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R25 R(5,10) 1.0995 -DE/DX = 0.0 ! ! R26 R(5,12) 2.6433 -DE/DX = 0.0 ! ! R27 R(6,7) 2.6433 -DE/DX = 0.0 ! ! R28 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R29 R(13,14) 1.124 -DE/DX = 0.0 ! ! R30 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R31 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R32 R(13,19) 2.9454 -DE/DX = 0.0 ! ! R33 R(14,19) 2.4169 -DE/DX = 0.0 ! ! R34 R(14,21) 2.7587 -DE/DX = 0.0 ! ! R35 R(14,22) 2.6934 -DE/DX = 0.0 ! ! R36 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R37 R(16,18) 1.124 -DE/DX = 0.0 ! ! R38 R(16,20) 2.9454 -DE/DX = 0.0 ! ! R39 R(18,20) 2.4169 -DE/DX = 0.0 ! ! R40 R(18,21) 2.7587 -DE/DX = 0.0 ! ! R41 R(18,23) 2.6934 -DE/DX = 0.0 ! ! R42 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R43 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R44 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R45 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(6,1,11) 120.4786 -DE/DX = 0.0 ! ! A2 A(6,1,13) 119.6946 -DE/DX = 0.0 ! ! A3 A(11,1,13) 115.8587 -DE/DX = 0.0 ! ! A4 A(3,2,7) 125.9797 -DE/DX = 0.0 ! ! A5 A(3,2,19) 106.9863 -DE/DX = 0.0 ! ! A6 A(7,2,19) 120.4078 -DE/DX = 0.0 ! ! A7 A(2,3,12) 125.9797 -DE/DX = 0.0 ! ! A8 A(2,3,20) 106.9863 -DE/DX = 0.0 ! ! A9 A(12,3,20) 120.4078 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.4786 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.6947 -DE/DX = 0.0 ! ! A12 A(9,4,16) 115.8586 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1181 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7665 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.3951 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1181 -DE/DX = 0.0 ! ! A17 A(1,6,8) 120.7665 -DE/DX = 0.0 ! ! A18 A(5,6,8) 120.395 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.2449 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.3174 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.5176 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.2869 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0207 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1585 -DE/DX = 0.0 ! ! A25 A(4,16,13) 113.5177 -DE/DX = 0.0 ! ! A26 A(4,16,17) 107.3174 -DE/DX = 0.0 ! ! A27 A(4,16,18) 110.245 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.1584 -DE/DX = 0.0 ! ! A29 A(13,16,18) 110.0206 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2869 -DE/DX = 0.0 ! ! A31 A(2,19,21) 109.0496 -DE/DX = 0.0 ! ! A32 A(2,19,22) 134.8528 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.0974 -DE/DX = 0.0 ! ! A34 A(3,20,21) 109.0496 -DE/DX = 0.0 ! ! A35 A(3,20,23) 134.8529 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.0974 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9199 -DE/DX = 0.0 ! ! D1 D(11,1,6,5) -168.9773 -DE/DX = 0.0 ! ! D2 D(11,1,6,8) 1.336 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 34.3558 -DE/DX = 0.0 ! ! D4 D(13,1,6,8) -155.3308 -DE/DX = 0.0 ! ! D5 D(6,1,13,14) -156.825 -DE/DX = 0.0 ! ! D6 D(6,1,13,15) 87.8277 -DE/DX = 0.0 ! ! D7 D(6,1,13,16) -32.8757 -DE/DX = 0.0 ! ! D8 D(11,1,13,14) 45.467 -DE/DX = 0.0 ! ! D9 D(11,1,13,15) -69.8803 -DE/DX = 0.0 ! ! D10 D(11,1,13,16) 169.4164 -DE/DX = 0.0 ! ! D11 D(7,2,3,12) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,20) -151.1373 -DE/DX = 0.0 ! ! D13 D(19,2,3,12) 151.1373 -DE/DX = 0.0 ! ! D14 D(19,2,3,20) 0.0001 -DE/DX = 0.0 ! ! D15 D(3,2,19,21) 0.5558 -DE/DX = 0.0 ! ! D16 D(3,2,19,22) -179.2744 -DE/DX = 0.0 ! ! D17 D(7,2,19,21) 153.6243 -DE/DX = 0.0 ! ! D18 D(7,2,19,22) -26.2059 -DE/DX = 0.0 ! ! D19 D(2,3,20,21) -0.5559 -DE/DX = 0.0 ! ! D20 D(2,3,20,23) 179.2741 -DE/DX = 0.0 ! ! D21 D(12,3,20,21) -153.6243 -DE/DX = 0.0 ! ! D22 D(12,3,20,23) 26.2057 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 168.9774 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -1.336 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) -34.3558 -DE/DX = 0.0 ! ! D26 D(16,4,5,10) 155.3308 -DE/DX = 0.0 ! ! D27 D(5,4,16,13) 32.8753 -DE/DX = 0.0 ! ! D28 D(5,4,16,17) -87.8281 -DE/DX = 0.0 ! ! D29 D(5,4,16,18) 156.8246 -DE/DX = 0.0 ! ! D30 D(9,4,16,13) -169.4168 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 69.8798 -DE/DX = 0.0 ! ! D32 D(9,4,16,18) -45.4675 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) -170.3507 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 170.3509 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,13,16,4) 0.0002 -DE/DX = 0.0 ! ! D38 D(1,13,16,17) 119.6604 -DE/DX = 0.0 ! ! D39 D(1,13,16,18) -124.071 -DE/DX = 0.0 ! ! D40 D(14,13,16,4) 124.0714 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -116.2684 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D43 D(15,13,16,4) -119.6599 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 116.2688 -DE/DX = 0.0 ! ! D46 D(2,19,21,20) -0.9036 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) 178.9624 -DE/DX = 0.0 ! ! D48 D(3,20,21,19) 0.9036 -DE/DX = 0.0 ! ! D49 D(23,20,21,19) -178.9622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356205 -1.355718 0.110418 2 6 0 0.326466 -0.705145 -1.096040 3 6 0 0.326225 0.705004 -1.096249 4 6 0 -1.356668 1.355351 0.110024 5 6 0 -2.278727 0.697905 -0.703572 6 6 0 -2.278488 -0.698824 -0.703369 7 1 0 -0.017905 -1.347201 -1.910201 8 1 0 -2.874278 -1.255329 -1.441075 9 1 0 -1.196452 2.441219 0.009180 10 1 0 -2.874709 1.253993 -1.441437 11 1 0 -1.195617 -2.441560 0.009888 12 1 0 -0.018366 1.346702 -1.910600 13 6 0 -0.973886 -0.760989 1.421755 14 1 0 0.031651 -1.145597 1.744907 15 1 0 -1.713899 -1.130588 2.185967 16 6 0 -0.974142 0.761133 1.421533 17 1 0 -1.714277 1.130705 2.185640 18 1 0 0.031266 1.146172 1.744569 19 6 0 1.444931 -1.139585 -0.215702 20 6 0 1.444541 1.140090 -0.216040 21 8 0 2.088366 0.000440 0.307173 22 8 0 1.900206 -2.218404 0.128710 23 8 0 1.899448 2.219166 0.128048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170293 0.000000 3 C 2.921162 1.410149 0.000000 4 C 2.711069 2.921159 2.170293 0.000000 5 C 2.393949 2.984897 2.634391 1.394404 0.000000 6 C 1.394404 2.634391 2.984897 2.393949 1.396729 7 H 2.423639 1.092560 2.234388 3.630067 3.278679 8 H 2.172959 3.265963 3.768956 3.394804 2.171109 9 H 3.801644 3.666115 2.560265 1.102247 2.172205 10 H 3.394804 3.768957 3.265963 2.172959 1.099488 11 H 1.102247 2.560265 3.666116 3.801644 3.396821 12 H 3.630069 2.234388 1.092560 2.423643 2.643309 13 C 1.489791 2.834313 3.190575 2.519138 2.889290 14 H 2.154496 2.889965 3.403478 3.294695 3.838150 15 H 2.118143 3.887887 4.278369 3.258381 3.465812 16 C 2.519137 3.190568 2.834313 1.489791 2.494395 17 H 3.258383 4.278364 3.887886 2.118144 2.975477 18 H 3.294690 3.403465 2.889961 2.154496 3.395644 19 C 2.828327 1.488186 2.330102 3.765602 4.180911 20 C 3.765609 2.330103 1.488186 2.828326 3.780997 21 O 3.707148 2.360328 2.360327 3.707143 4.536470 22 O 3.368794 2.503322 3.538962 4.835214 5.163432 23 O 4.835224 3.538963 2.503322 3.368797 4.523602 6 7 8 9 10 6 C 0.000000 7 H 2.643307 0.000000 8 H 1.099488 2.896099 0.000000 9 H 3.396822 4.407395 4.310778 0.000000 10 H 2.171109 3.891951 2.509321 2.516017 0.000000 11 H 2.172205 2.504271 2.516017 4.882779 4.310778 12 H 3.278678 2.693903 3.891946 2.504278 2.896101 13 C 2.494395 3.515605 3.471550 3.506999 3.983861 14 H 3.395645 3.661000 4.313577 4.169680 4.935357 15 H 2.975474 4.438684 3.810180 4.214731 4.493525 16 C 2.889290 4.057082 3.983862 2.206094 3.471550 17 H 3.465817 5.078742 4.493531 2.592791 3.810183 18 H 3.838147 4.424554 4.935354 2.489179 4.313577 19 C 3.780997 2.248182 4.491159 4.455293 5.088313 20 C 4.180913 3.345975 5.088314 2.952712 4.491157 21 O 4.536472 3.342045 5.409359 4.103198 5.409357 22 O 4.523600 2.931774 5.117366 5.596040 6.109231 23 O 5.163436 4.533176 6.109233 3.106129 5.117365 11 12 13 14 15 11 H 0.000000 12 H 4.407394 0.000000 13 C 2.206094 4.057089 0.000000 14 H 2.489177 4.424566 1.124035 0.000000 15 H 2.592794 5.078745 1.126163 1.800473 0.000000 16 C 3.506998 3.515609 1.522122 2.179864 2.170301 17 H 4.214734 4.438688 2.170301 2.902423 2.261294 18 H 4.169674 3.661002 2.179863 2.291769 2.902425 19 C 2.952715 3.345974 2.945382 2.416896 3.968161 20 C 4.455300 2.248181 3.485006 3.326550 4.571801 21 O 4.103205 3.342044 3.346558 2.758724 4.389340 22 O 3.106129 4.533175 3.472236 2.693419 4.298535 23 O 5.596049 2.931773 4.337171 4.174270 5.339678 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124035 1.800473 0.000000 19 C 3.484994 4.571789 3.326529 0.000000 20 C 2.945384 3.968159 2.416893 2.279675 0.000000 21 O 3.346552 4.389331 2.758707 1.409633 1.409633 22 O 4.337154 5.339661 4.174243 1.220551 3.406753 23 O 3.472245 4.298539 2.693429 3.406752 1.220551 21 22 23 21 O 0.000000 22 O 2.233948 0.000000 23 O 2.233947 4.437570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370417 1.355531 0.134278 2 6 0 -0.292048 0.705072 -1.099936 3 6 0 -0.292054 -0.705077 -1.099933 4 6 0 1.370404 -1.355538 0.134290 5 6 0 2.305999 -0.698377 -0.663936 6 6 0 2.306005 0.698352 -0.663943 7 1 0 0.065947 1.346946 -1.908345 8 1 0 2.914096 1.254642 -1.391707 9 1 0 1.211696 -2.441393 0.030952 10 1 0 2.914086 -1.254679 -1.391693 11 1 0 1.211719 2.441386 0.030928 12 1 0 0.065935 -1.346957 -1.908339 13 6 0 0.966209 0.761066 1.439155 14 1 0 -0.044501 1.145898 1.745462 15 1 0 1.693460 1.130649 2.215528 16 6 0 0.966198 -0.761056 1.439160 17 1 0 1.693441 -1.130644 2.215540 18 1 0 -0.044518 -1.145871 1.745466 19 6 0 -1.424939 1.139841 -0.238408 20 6 0 -1.424949 -1.139834 -0.238405 21 8 0 -2.077194 0.000007 0.273848 22 8 0 -1.885693 2.218791 0.098216 23 8 0 -1.885715 -2.218779 0.098220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199276 0.8809665 0.6755156 ********************************************************************** 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 -- -1.55554 -1.45666 -1.44454 -1.36909 -1.23237 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83225 -0.81027 -0.67967 -0.66422 -0.65438 Alpha occ. eigenvalues -- -0.64679 -0.63204 -0.59049 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55530 -0.54826 -0.54274 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46966 -0.45538 -0.45529 -0.44547 Alpha occ. eigenvalues -- -0.43244 -0.42542 -0.36666 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02013 0.03385 0.05260 0.06308 Alpha virt. eigenvalues -- 0.06703 0.09317 0.10607 0.11563 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15451 0.15533 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080613 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080613 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148997 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 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 0.829395 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151531 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892490 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897084 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151531 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897084 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264550 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263288 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263287 Mulliken atomic charges: 1 1 C -0.080613 2 C -0.205229 3 C -0.205228 4 C -0.080613 5 C -0.148997 6 C -0.148997 7 H 0.170605 8 H 0.140077 9 H 0.138121 10 H 0.140077 11 H 0.138121 12 H 0.170605 13 C -0.151531 14 H 0.107510 15 H 0.102916 16 C -0.151531 17 H 0.102916 18 H 0.107509 19 C 0.322702 20 C 0.322702 21 O -0.264550 22 O -0.263288 23 O -0.263287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057508 2 C -0.034623 3 C -0.034623 4 C 0.057508 5 C -0.008919 6 C -0.008920 13 C 0.058895 16 C 0.058895 19 C 0.322702 20 C 0.322702 21 O -0.264550 22 O -0.263288 23 O -0.263287 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2730 Y= 0.0000 Z= -1.7781 Tot= 5.5647 N-N= 4.705628379898D+02 E-N=-7.441744070847D+02 KE=-1.462536195563D+02 1|1|UNPC-CH-135-47|FTS|RAM1|ZDO|C10H10O3|MLC107|12-Nov-2009|0||# opt=( calcfc,ts) freq ram1 geom=connectivity||4_ts_exo_opt2||0,1|C,-1.356205 4922,-1.3557179862,0.1104178453|C,0.3264664616,-0.7051445294,-1.096040 2366|C,0.3262245246,0.7050041818,-1.0962485248|C,-1.3566680192,1.35535 06056,0.1100238258|C,-2.2787265084,0.6979054486,-0.7035715587|C,-2.278 4875675,-0.6988238463,-0.7033691667|H,-0.017904677,-1.3472013169,-1.91 02014664|H,-2.8742780451,-1.2553285297,-1.4410747509|H,-1.1964521668,2 .4412190031,0.0091802732|H,-2.8747086168,1.2539926663,-1.4414371381|H, -1.1956171382,-2.4415601864,0.0098880671|H,-0.0183663678,1.3467016254, -1.9105998308|C,-0.9738858837,-0.7609893876,1.4217553054|H,0.031651037 4,-1.1455969693,1.7449074262|H,-1.7138988398,-1.1305884808,2.185966914 2|C,-0.9741424246,0.7611326026,1.4215329926|H,-1.7142766509,1.13070524 78,2.1856400103|H,0.0312662151,1.1461719813,1.7445688758|C,1.444931338 2,-1.1395851853,-0.2157019407|C,1.4445410377,1.1400897508,-0.216040343 7|O,2.0883658811,0.000440103,0.3071734052|O,1.900205546,-2.2184040045, 0.1287095927|O,1.8994483563,2.2191662063,0.1280484237||Version=IA32W-G 09RevA.02|State=1-A|HF=-0.0504198|RMSD=9.028e-009|RMSF=1.612e-005|Dipo le=-2.062609,-0.0004634,-0.7340158|PG=C01 [X(C10H10O3)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 19:13:43 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=4,18=20,30=1/3; 99//99; ------------- 4_ts_exo_opt2 ------------- Redundant internal coordinates taken from checkpoint file: F:\physical comp\4_TS_EXO_OPT2.chk Charge = 0 Multiplicity = 1 C,0,-1.3562054922,-1.3557179862,0.1104178453 C,0,0.3264664616,-0.7051445294,-1.0960402366 C,0,0.3262245246,0.7050041818,-1.0962485248 C,0,-1.3566680192,1.3553506056,0.1100238258 C,0,-2.2787265084,0.6979054486,-0.7035715587 C,0,-2.2784875675,-0.6988238463,-0.7033691667 H,0,-0.017904677,-1.3472013169,-1.9102014664 H,0,-2.8742780451,-1.2553285297,-1.4410747509 H,0,-1.1964521668,2.4412190031,0.0091802732 H,0,-2.8747086168,1.2539926663,-1.4414371381 H,0,-1.1956171382,-2.4415601864,0.0098880671 H,0,-0.0183663678,1.3467016254,-1.9105998308 C,0,-0.9738858837,-0.7609893876,1.4217553054 H,0,0.0316510374,-1.1455969693,1.7449074262 H,0,-1.7138988398,-1.1305884808,2.1859669142 C,0,-0.9741424246,0.7611326026,1.4215329926 H,0,-1.7142766509,1.1307052478,2.1856400103 H,0,0.0312662151,1.1461719813,1.7445688758 C,0,1.4449313382,-1.1395851853,-0.2157019407 C,0,1.4445410377,1.1400897508,-0.2160403437 O,0,2.0883658811,0.000440103,0.3071734052 O,0,1.900205546,-2.2184040045,0.1287095927 O,0,1.8994483563,2.2191662063,0.1280484237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1703 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4236 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8283 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.6344 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.5603 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.8343 calculate D2E/DX2 analytically ! ! R12 R(2,19) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(3,4) 2.1703 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.6344 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.5603 calculate D2E/DX2 analytically ! ! R16 R(3,12) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.8343 calculate D2E/DX2 analytically ! ! R18 R(3,20) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(4,9) 1.1022 calculate D2E/DX2 analytically ! ! R21 R(4,12) 2.4236 calculate D2E/DX2 analytically ! ! R22 R(4,16) 1.4898 calculate D2E/DX2 analytically ! ! R23 R(4,20) 2.8283 calculate D2E/DX2 analytically ! ! R24 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R25 R(5,10) 1.0995 calculate D2E/DX2 analytically ! ! R26 R(5,12) 2.6433 calculate D2E/DX2 analytically ! ! R27 R(6,7) 2.6433 calculate D2E/DX2 analytically ! ! R28 R(6,8) 1.0995 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R32 R(13,19) 2.9454 calculate D2E/DX2 analytically ! ! R33 R(14,19) 2.4169 calculate D2E/DX2 analytically ! ! R34 R(14,21) 2.7587 calculate D2E/DX2 analytically ! ! R35 R(14,22) 2.6934 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R38 R(16,20) 2.9454 calculate D2E/DX2 analytically ! ! R39 R(18,20) 2.4169 calculate D2E/DX2 analytically ! ! R40 R(18,21) 2.7587 calculate D2E/DX2 analytically ! ! R41 R(18,23) 2.6934 calculate D2E/DX2 analytically ! ! R42 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R43 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R44 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R45 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(6,1,11) 120.4786 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 119.6946 calculate D2E/DX2 analytically ! ! A3 A(11,1,13) 115.8587 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 125.9797 calculate D2E/DX2 analytically ! ! A5 A(3,2,19) 106.9863 calculate D2E/DX2 analytically ! ! A6 A(7,2,19) 120.4078 calculate D2E/DX2 analytically ! ! A7 A(2,3,12) 125.9797 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 106.9863 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 120.4078 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 120.4786 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.6947 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 115.8586 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.1181 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.7665 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.3951 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.1181 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 120.7665 calculate D2E/DX2 analytically ! ! A18 A(5,6,8) 120.395 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 110.2449 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 107.3174 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 113.5176 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.2869 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.0207 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.1585 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 113.5177 calculate D2E/DX2 analytically ! ! A26 A(4,16,17) 107.3174 calculate D2E/DX2 analytically ! ! A27 A(4,16,18) 110.245 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.1584 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 110.0206 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.2869 calculate D2E/DX2 analytically ! ! A31 A(2,19,21) 109.0496 calculate D2E/DX2 analytically ! ! A32 A(2,19,22) 134.8528 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 116.0974 calculate D2E/DX2 analytically ! ! A34 A(3,20,21) 109.0496 calculate D2E/DX2 analytically ! ! A35 A(3,20,23) 134.8529 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 116.0974 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9199 calculate D2E/DX2 analytically ! ! D1 D(11,1,6,5) -168.9773 calculate D2E/DX2 analytically ! ! D2 D(11,1,6,8) 1.336 calculate D2E/DX2 analytically ! ! D3 D(13,1,6,5) 34.3558 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,8) -155.3308 calculate D2E/DX2 analytically ! ! D5 D(6,1,13,14) -156.825 calculate D2E/DX2 analytically ! ! D6 D(6,1,13,15) 87.8277 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,16) -32.8757 calculate D2E/DX2 analytically ! ! D8 D(11,1,13,14) 45.467 calculate D2E/DX2 analytically ! ! D9 D(11,1,13,15) -69.8803 calculate D2E/DX2 analytically ! ! D10 D(11,1,13,16) 169.4164 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,20) -151.1373 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,12) 151.1373 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,20) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(3,2,19,21) 0.5558 calculate D2E/DX2 analytically ! ! D16 D(3,2,19,22) -179.2744 calculate D2E/DX2 analytically ! ! D17 D(7,2,19,21) 153.6243 calculate D2E/DX2 analytically ! ! D18 D(7,2,19,22) -26.2059 calculate D2E/DX2 analytically ! ! D19 D(2,3,20,21) -0.5559 calculate D2E/DX2 analytically ! ! D20 D(2,3,20,23) 179.2741 calculate D2E/DX2 analytically ! ! D21 D(12,3,20,21) -153.6243 calculate D2E/DX2 analytically ! ! D22 D(12,3,20,23) 26.2057 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 168.9774 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -1.336 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,6) -34.3558 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,10) 155.3308 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,13) 32.8753 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,17) -87.8281 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,18) 156.8246 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,13) -169.4168 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) 69.8798 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,18) -45.4675 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) -170.3507 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 170.3509 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,13,16,4) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(1,13,16,17) 119.6604 calculate D2E/DX2 analytically ! ! D39 D(1,13,16,18) -124.071 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,4) 124.0714 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -116.2684 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 0.0002 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,4) -119.6599 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 116.2688 calculate D2E/DX2 analytically ! ! D46 D(2,19,21,20) -0.9036 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) 178.9624 calculate D2E/DX2 analytically ! ! D48 D(3,20,21,19) 0.9036 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) -178.9622 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356205 -1.355718 0.110418 2 6 0 0.326466 -0.705145 -1.096040 3 6 0 0.326225 0.705004 -1.096249 4 6 0 -1.356668 1.355351 0.110024 5 6 0 -2.278727 0.697905 -0.703572 6 6 0 -2.278488 -0.698824 -0.703369 7 1 0 -0.017905 -1.347201 -1.910201 8 1 0 -2.874278 -1.255329 -1.441075 9 1 0 -1.196452 2.441219 0.009180 10 1 0 -2.874709 1.253993 -1.441437 11 1 0 -1.195617 -2.441560 0.009888 12 1 0 -0.018366 1.346702 -1.910600 13 6 0 -0.973886 -0.760989 1.421755 14 1 0 0.031651 -1.145597 1.744907 15 1 0 -1.713899 -1.130588 2.185967 16 6 0 -0.974142 0.761133 1.421533 17 1 0 -1.714277 1.130705 2.185640 18 1 0 0.031266 1.146172 1.744569 19 6 0 1.444931 -1.139585 -0.215702 20 6 0 1.444541 1.140090 -0.216040 21 8 0 2.088366 0.000440 0.307173 22 8 0 1.900206 -2.218404 0.128710 23 8 0 1.899448 2.219166 0.128048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170293 0.000000 3 C 2.921162 1.410149 0.000000 4 C 2.711069 2.921159 2.170293 0.000000 5 C 2.393949 2.984897 2.634391 1.394404 0.000000 6 C 1.394404 2.634391 2.984897 2.393949 1.396729 7 H 2.423639 1.092560 2.234388 3.630067 3.278679 8 H 2.172959 3.265963 3.768956 3.394804 2.171109 9 H 3.801644 3.666115 2.560265 1.102247 2.172205 10 H 3.394804 3.768957 3.265963 2.172959 1.099488 11 H 1.102247 2.560265 3.666116 3.801644 3.396821 12 H 3.630069 2.234388 1.092560 2.423643 2.643309 13 C 1.489791 2.834313 3.190575 2.519138 2.889290 14 H 2.154496 2.889965 3.403478 3.294695 3.838150 15 H 2.118143 3.887887 4.278369 3.258381 3.465812 16 C 2.519137 3.190568 2.834313 1.489791 2.494395 17 H 3.258383 4.278364 3.887886 2.118144 2.975477 18 H 3.294690 3.403465 2.889961 2.154496 3.395644 19 C 2.828327 1.488186 2.330102 3.765602 4.180911 20 C 3.765609 2.330103 1.488186 2.828326 3.780997 21 O 3.707148 2.360328 2.360327 3.707143 4.536470 22 O 3.368794 2.503322 3.538962 4.835214 5.163432 23 O 4.835224 3.538963 2.503322 3.368797 4.523602 6 7 8 9 10 6 C 0.000000 7 H 2.643307 0.000000 8 H 1.099488 2.896099 0.000000 9 H 3.396822 4.407395 4.310778 0.000000 10 H 2.171109 3.891951 2.509321 2.516017 0.000000 11 H 2.172205 2.504271 2.516017 4.882779 4.310778 12 H 3.278678 2.693903 3.891946 2.504278 2.896101 13 C 2.494395 3.515605 3.471550 3.506999 3.983861 14 H 3.395645 3.661000 4.313577 4.169680 4.935357 15 H 2.975474 4.438684 3.810180 4.214731 4.493525 16 C 2.889290 4.057082 3.983862 2.206094 3.471550 17 H 3.465817 5.078742 4.493531 2.592791 3.810183 18 H 3.838147 4.424554 4.935354 2.489179 4.313577 19 C 3.780997 2.248182 4.491159 4.455293 5.088313 20 C 4.180913 3.345975 5.088314 2.952712 4.491157 21 O 4.536472 3.342045 5.409359 4.103198 5.409357 22 O 4.523600 2.931774 5.117366 5.596040 6.109231 23 O 5.163436 4.533176 6.109233 3.106129 5.117365 11 12 13 14 15 11 H 0.000000 12 H 4.407394 0.000000 13 C 2.206094 4.057089 0.000000 14 H 2.489177 4.424566 1.124035 0.000000 15 H 2.592794 5.078745 1.126163 1.800473 0.000000 16 C 3.506998 3.515609 1.522122 2.179864 2.170301 17 H 4.214734 4.438688 2.170301 2.902423 2.261294 18 H 4.169674 3.661002 2.179863 2.291769 2.902425 19 C 2.952715 3.345974 2.945382 2.416896 3.968161 20 C 4.455300 2.248181 3.485006 3.326550 4.571801 21 O 4.103205 3.342044 3.346558 2.758724 4.389340 22 O 3.106129 4.533175 3.472236 2.693419 4.298535 23 O 5.596049 2.931773 4.337171 4.174270 5.339678 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124035 1.800473 0.000000 19 C 3.484994 4.571789 3.326529 0.000000 20 C 2.945384 3.968159 2.416893 2.279675 0.000000 21 O 3.346552 4.389331 2.758707 1.409633 1.409633 22 O 4.337154 5.339661 4.174243 1.220551 3.406753 23 O 3.472245 4.298539 2.693429 3.406752 1.220551 21 22 23 21 O 0.000000 22 O 2.233948 0.000000 23 O 2.233947 4.437570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370417 1.355531 0.134278 2 6 0 -0.292048 0.705072 -1.099936 3 6 0 -0.292054 -0.705077 -1.099933 4 6 0 1.370404 -1.355538 0.134290 5 6 0 2.305999 -0.698377 -0.663936 6 6 0 2.306005 0.698352 -0.663943 7 1 0 0.065947 1.346946 -1.908345 8 1 0 2.914096 1.254642 -1.391707 9 1 0 1.211696 -2.441393 0.030952 10 1 0 2.914086 -1.254679 -1.391693 11 1 0 1.211719 2.441386 0.030928 12 1 0 0.065935 -1.346957 -1.908339 13 6 0 0.966209 0.761066 1.439155 14 1 0 -0.044501 1.145898 1.745462 15 1 0 1.693460 1.130649 2.215528 16 6 0 0.966198 -0.761056 1.439160 17 1 0 1.693441 -1.130644 2.215540 18 1 0 -0.044518 -1.145871 1.745466 19 6 0 -1.424939 1.139841 -0.238408 20 6 0 -1.424949 -1.139834 -0.238405 21 8 0 -2.077194 0.000007 0.273848 22 8 0 -1.885693 2.218791 0.098216 23 8 0 -1.885715 -2.218779 0.098220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199276 0.8809665 0.6755156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5628379898 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: F:\physical comp\4_TS_EXO_OPT2.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=895364. SCF Done: E(RAM1) = -0.504197572305E-01 A.U. after 2 cycles Convg = 0.1449D-08 -V/T = 0.9997 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=810656. 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=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.76D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-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 -- -1.55554 -1.45666 -1.44454 -1.36909 -1.23237 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83225 -0.81027 -0.67967 -0.66422 -0.65438 Alpha occ. eigenvalues -- -0.64679 -0.63204 -0.59049 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55530 -0.54826 -0.54274 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46966 -0.45538 -0.45529 -0.44547 Alpha occ. eigenvalues -- -0.43244 -0.42542 -0.36666 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02013 0.03385 0.05260 0.06308 Alpha virt. eigenvalues -- 0.06703 0.09317 0.10607 0.11563 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15451 0.15533 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080613 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080613 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148997 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 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 0.829395 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151531 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892490 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897084 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151531 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897084 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264550 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263288 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263287 Mulliken atomic charges: 1 1 C -0.080613 2 C -0.205229 3 C -0.205228 4 C -0.080613 5 C -0.148997 6 C -0.148997 7 H 0.170605 8 H 0.140077 9 H 0.138121 10 H 0.140077 11 H 0.138121 12 H 0.170605 13 C -0.151531 14 H 0.107510 15 H 0.102916 16 C -0.151531 17 H 0.102916 18 H 0.107509 19 C 0.322702 20 C 0.322702 21 O -0.264550 22 O -0.263288 23 O -0.263287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057508 2 C -0.034623 3 C -0.034623 4 C 0.057508 5 C -0.008919 6 C -0.008920 13 C 0.058895 16 C 0.058895 19 C 0.322702 20 C 0.322702 21 O -0.264550 22 O -0.263288 23 O -0.263287 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.118956 2 C -0.136249 3 C -0.136249 4 C -0.118957 5 C -0.157275 6 C -0.157275 7 H 0.094456 8 H 0.140629 9 H 0.098349 10 H 0.140629 11 H 0.098349 12 H 0.094456 13 C -0.063266 14 H 0.057127 15 H 0.058169 16 C -0.063267 17 H 0.058169 18 H 0.057127 19 C 1.154956 20 C 1.154957 21 O -0.819575 22 O -0.718162 23 O -0.718162 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020608 2 C -0.041793 3 C -0.041793 4 C -0.020608 5 C -0.016646 6 C -0.016646 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052030 14 H 0.000000 15 H 0.000000 16 C 0.052029 17 H 0.000000 18 H 0.000000 19 C 1.154956 20 C 1.154957 21 O -0.819575 22 O -0.718162 23 O -0.718162 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2730 Y= 0.0000 Z= -1.7781 Tot= 5.5647 N-N= 4.705628379898D+02 E-N=-7.441744070562D+02 KE=-1.462536195688D+02 Exact polarizability: 112.789 0.000 122.737 -7.063 0.000 70.284 Approx polarizability: 87.594 0.000 117.864 -8.102 0.000 51.694 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 --- -812.3543 -0.7495 -0.3246 -0.0047 1.4338 1.8568 Low frequencies --- 3.9158 60.9756 123.9341 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3199421 16.5206188 8.9813060 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 -- -812.3543 60.9755 123.9341 Red. masses -- 7.0459 4.4900 7.1641 Frc consts -- 2.7396 0.0098 0.0648 IR Inten -- 96.5638 0.5536 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 2 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 3 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 4 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 7 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 10 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 11 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 12 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 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 0.05 0.04 0.00 17 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 18 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 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 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2083 167.4808 218.8474 Red. masses -- 8.3567 14.4098 4.4223 Frc consts -- 0.0954 0.2381 0.1248 IR Inten -- 4.1502 0.3686 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.03 0.00 0.20 -0.01 0.00 -0.08 0.01 -0.10 0.00 3 6 0.03 0.00 0.20 -0.01 0.00 -0.08 -0.01 -0.10 0.00 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 6 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 7 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 8 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 10 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 12 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 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 0.00 0.22 0.20 0.16 15 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 17 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.19 -0.11 18 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 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 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.8563 257.7189 359.4306 Red. masses -- 3.8323 1.9126 3.0027 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3499 0.1325 2.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 2 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 4 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 5 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 6 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 7 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 8 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 9 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 10 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 11 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 12 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 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 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 15 1 -0.23 -0.01 -0.05 0.40 -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 -0.23 0.01 -0.05 -0.40 -0.20 0.14 -0.33 0.01 0.12 18 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 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 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 10 11 12 A A A Frequencies -- 390.6732 446.5851 500.8209 Red. masses -- 11.0303 7.0400 2.1247 Frc consts -- 0.9919 0.8272 0.3140 IR Inten -- 19.5768 0.0307 0.0494 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 2 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 0.01 0.04 3 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 4 6 0.04 -0.01 0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 5 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 6 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 7 1 0.20 -0.02 -0.12 0.10 0.17 0.34 0.02 0.07 0.09 8 1 -0.15 0.00 -0.14 0.14 0.04 0.18 -0.42 -0.06 -0.40 9 1 0.12 -0.03 0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 10 1 -0.15 0.00 -0.14 -0.14 0.04 -0.18 0.42 -0.06 0.40 11 1 0.12 0.03 0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 12 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 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 -0.10 -0.01 0.08 0.04 0.14 0.04 0.17 0.01 -0.16 18 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 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 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9811 581.9160 601.5050 Red. masses -- 6.2294 5.5743 5.5648 Frc consts -- 1.1304 1.1121 1.1863 IR Inten -- 17.4721 0.4712 1.3425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 2 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 3 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 4 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 5 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 7 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 8 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 9 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 10 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 11 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 12 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 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 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 18 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 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 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2504 698.0946 734.4999 Red. masses -- 6.7828 12.1755 6.0633 Frc consts -- 1.8168 3.4959 1.9273 IR Inten -- 9.2693 0.8725 4.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 2 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 3 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 4 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 5 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 8 1 0.06 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 9 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 10 1 0.06 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 11 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 12 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 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 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 18 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.12 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5625 802.3262 819.7403 Red. masses -- 5.8256 1.1455 1.2142 Frc consts -- 2.0433 0.4344 0.4807 IR Inten -- 7.5836 72.0319 0.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 2 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 3 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 4 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 6 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 7 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 9 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 10 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 11 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 12 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 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 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 18 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 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 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 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 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5800 891.9049 971.0519 Red. masses -- 1.5088 1.1532 1.4852 Frc consts -- 0.6846 0.5405 0.8251 IR Inten -- 1.2855 13.6499 1.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 2 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 3 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 4 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 5 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 6 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 7 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 8 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 9 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 10 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 11 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 12 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 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 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 18 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 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 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7384 984.8427 996.8359 Red. masses -- 1.3221 1.4607 2.0541 Frc consts -- 0.7431 0.8347 1.2026 IR Inten -- 0.0529 2.7393 0.1101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 2 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 3 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 4 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 5 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 6 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 7 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 8 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 9 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 10 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 11 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 12 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 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 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 18 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 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 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1070 1063.7737 1069.0046 Red. masses -- 1.6382 2.0739 2.1180 Frc consts -- 1.0826 1.3827 1.4260 IR Inten -- 0.0603 1.9085 19.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 2 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 3 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 4 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 5 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 6 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 7 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 8 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 9 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 10 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 11 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 12 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 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 -0.13 15 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 16 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 17 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 18 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 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 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 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 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9545 1099.6080 1101.8040 Red. masses -- 1.1722 5.1640 1.6998 Frc consts -- 0.8295 3.6789 1.2158 IR Inten -- 3.2243 2.8451 9.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 2 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 3 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 4 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 5 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 7 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 8 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 9 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 10 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 11 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 12 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 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 -0.01 -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 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 18 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 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 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 22 8 -0.01 0.03 0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 23 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6223 1167.5208 1182.3482 Red. masses -- 1.1602 1.1564 1.2254 Frc consts -- 0.9208 0.9287 1.0093 IR Inten -- 1.3438 3.2248 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 5 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 6 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 7 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 8 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 9 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 10 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 11 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 12 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 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 -0.39 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 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 18 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 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 -0.01 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7022 1203.0815 1208.2710 Red. masses -- 1.4772 1.5003 2.0280 Frc consts -- 1.2506 1.2794 1.7444 IR Inten -- 92.0080 0.8578 162.8011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 2 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 3 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 4 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 5 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 6 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 7 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 8 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 9 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 10 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 11 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 12 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 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 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 18 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 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 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 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 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7442 1303.9713 1335.8885 Red. masses -- 1.1073 2.6351 1.3208 Frc consts -- 1.0075 2.6399 1.3888 IR Inten -- 3.1922 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 2 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 3 6 0.01 0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 4 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 5 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 6 6 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 7 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 8 1 -0.03 0.04 0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 9 1 -0.12 0.01 0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 10 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 11 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 12 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 0.02 0.03 0.00 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 0.07 -0.36 -0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 18 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 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 0.00 0.01 0.00 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 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5438 1401.4601 1409.3345 Red. masses -- 8.1460 1.1165 3.4983 Frc consts -- 9.2937 1.2921 4.0939 IR Inten -- 220.4403 5.3762 1.5418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 2 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 6 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 7 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 8 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 9 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 10 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 11 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 12 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 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 -0.18 0.19 16 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 17 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 18 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 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 -0.26 0.00 0.20 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 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1129 1442.3491 1470.6483 Red. masses -- 1.1215 2.2875 6.0540 Frc consts -- 1.3232 2.8039 7.7145 IR Inten -- 3.2261 2.8795 95.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 4 6 0.00 0.01 0.00 -0.02 0.07 0.08 -0.02 -0.06 0.18 5 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 6 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 7 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 8 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 9 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 10 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 11 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 12 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 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 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 18 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1088 1665.7080 1691.6921 Red. masses -- 4.5778 9.5873 8.3905 Frc consts -- 6.4308 15.6728 14.1475 IR Inten -- 1.9136 14.3460 17.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 2 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 3 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 4 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 5 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 6 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 7 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 8 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 9 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 10 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 11 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 12 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 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 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 18 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 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 0.00 -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 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5790 2175.9500 2980.7019 Red. masses -- 13.1565 12.8710 1.0869 Frc consts -- 34.1383 35.9054 5.6898 IR Inten -- 632.3610 202.3673 0.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 0.07 -0.04 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 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 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 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 18 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 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 0.00 0.01 0.00 -0.01 0.00 0.01 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 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3784 3071.8724 3073.1112 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8259 5.8517 IR Inten -- 17.1118 11.7250 4.7123 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 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 -0.14 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 0.34 -0.19 0.39 -0.30 0.13 -0.30 0.31 -0.14 0.31 18 1 0.38 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.18 0.13 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 -- 3165.2153 3166.3822 3186.6578 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.7069 4.6733 32.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 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 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 6 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 7 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 9 1 0.10 0.69 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 10 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 11 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 12 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.01 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 -- 3196.8605 3224.6374 3230.7318 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6202 6.6852 IR Inten -- 59.2401 46.2964 82.8125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 10 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 12 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 1479.383912048.592362671.64982 X 1.00000 0.00000 -0.00254 Y 0.00000 1.00000 0.00000 Z 0.00254 0.00000 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 0.04228 0.03242 Rotational constants (GHZ): 1.21993 0.88097 0.67552 1 imaginary frequencies ignored. Zero-point vibrational energy 486502.1 (Joules/Mol) 116.27679 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.73 178.31 200.29 240.97 314.87 (Kelvin) 337.91 370.80 517.14 562.09 642.54 720.57 798.49 837.25 865.43 970.09 1004.40 1056.78 1110.10 1154.37 1179.42 1262.64 1283.25 1397.13 1405.31 1416.97 1434.22 1523.82 1530.53 1538.06 1576.83 1582.09 1585.25 1669.87 1679.80 1701.13 1724.66 1730.96 1738.43 1788.03 1876.12 1922.04 2002.12 2016.39 2027.72 2036.03 2075.22 2115.93 2221.63 2396.58 2433.96 3019.38 3130.70 4288.56 4321.19 4419.73 4421.52 4554.03 4555.71 4584.88 4599.56 4639.53 4648.30 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195299 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.242 98.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.392 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.787 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 0.165081D-68 -68.782302 -158.377104 Total V=0 0.281239D+17 16.449075 37.875395 Vib (Bot) 0.173531D-82 -82.760623 -190.563376 Vib (Bot) 1 0.338626D+01 0.529721 1.219727 Vib (Bot) 2 0.164739D+01 0.216798 0.499195 Vib (Bot) 3 0.146097D+01 0.164641 0.379100 Vib (Bot) 4 0.120426D+01 0.080721 0.185866 Vib (Bot) 5 0.904279D+00 -0.043698 -0.100617 Vib (Bot) 6 0.836836D+00 -0.077360 -0.178127 Vib (Bot) 7 0.754500D+00 -0.122341 -0.281700 Vib (Bot) 8 0.510141D+00 -0.292310 -0.673069 Vib (Bot) 9 0.459321D+00 -0.337883 -0.778005 Vib (Bot) 10 0.385059D+00 -0.414473 -0.954358 Vib (Bot) 11 0.327928D+00 -0.484221 -1.114960 Vib (Bot) 12 0.281417D+00 -0.550649 -1.267917 Vib (Bot) 13 0.261360D+00 -0.582761 -1.341856 Vib (Bot) 14 0.247859D+00 -0.605795 -1.394894 Vib (V=0) 0.295634D+03 2.470755 5.689123 Vib (V=0) 1 0.392298D+01 0.593616 1.366851 Vib (V=0) 2 0.222160D+01 0.346666 0.798228 Vib (V=0) 3 0.204416D+01 0.310515 0.714987 Vib (V=0) 4 0.180393D+01 0.256221 0.589970 Vib (V=0) 5 0.153331D+01 0.185629 0.427426 Vib (V=0) 6 0.147483D+01 0.168742 0.388543 Vib (V=0) 7 0.140514D+01 0.147718 0.340134 Vib (V=0) 8 0.121431D+01 0.084331 0.194179 Vib (V=0) 9 0.117895D+01 0.071496 0.164626 Vib (V=0) 10 0.113109D+01 0.053496 0.123179 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107376D+01 0.030906 0.071163 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105806D+01 0.024511 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101860D+07 6.008004 13.833941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008628 0.000026805 -0.000009196 2 6 0.000007611 -0.000017638 0.000049624 3 6 0.000007424 0.000017665 0.000049642 4 6 0.000008745 -0.000026667 -0.000009059 5 6 -0.000034860 -0.000000752 0.000013478 6 6 -0.000034886 0.000000736 0.000013410 7 1 -0.000005820 -0.000005752 -0.000010206 8 1 0.000000326 -0.000001071 -0.000000265 9 1 0.000009275 -0.000000604 0.000001281 10 1 0.000000361 0.000001060 -0.000000286 11 1 0.000009254 0.000000425 0.000001318 12 1 -0.000006042 0.000005859 -0.000010206 13 6 0.000017529 0.000020625 -0.000027153 14 1 -0.000007109 -0.000001254 -0.000009656 15 1 0.000000341 0.000001806 -0.000005676 16 6 0.000017389 -0.000020658 -0.000027130 17 1 0.000000361 -0.000001814 -0.000005692 18 1 -0.000006966 0.000001449 -0.000009615 19 6 0.000023217 -0.000007302 -0.000005055 20 6 0.000023361 0.000007041 -0.000005209 21 8 -0.000005176 -0.000000105 0.000024874 22 8 -0.000016425 0.000025433 -0.000009651 23 8 -0.000016538 -0.000025286 -0.000009572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049642 RMS 0.000016118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031395 RMS 0.000008446 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04105 0.00137 0.00291 0.00294 0.00533 Eigenvalues --- 0.00595 0.00945 0.00979 0.01211 0.01232 Eigenvalues --- 0.01293 0.01612 0.01705 0.01916 0.02301 Eigenvalues --- 0.02461 0.02745 0.02879 0.03366 0.03415 Eigenvalues --- 0.03596 0.04135 0.04962 0.07067 0.07445 Eigenvalues --- 0.07822 0.08398 0.08523 0.09117 0.09951 Eigenvalues --- 0.10324 0.11093 0.11231 0.12515 0.13494 Eigenvalues --- 0.16377 0.17189 0.17278 0.22417 0.26928 Eigenvalues --- 0.27458 0.29918 0.30289 0.30654 0.30763 Eigenvalues --- 0.31050 0.33145 0.33175 0.34085 0.34968 Eigenvalues --- 0.36320 0.36532 0.37454 0.37531 0.37969 Eigenvalues --- 0.39498 0.42206 0.48929 0.53865 0.60186 Eigenvalues --- 0.68095 1.10752 1.107611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R1 R10 R15 R17 1 0.36100 0.36100 0.21240 0.21240 0.19317 R11 D12 D13 R6 R23 1 0.19317 -0.18174 0.18174 0.17462 0.17462 Angle between quadratic step and forces= 62.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033865 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10126 -0.00001 0.00000 0.00019 0.00019 4.10145 R2 2.63504 0.00000 0.00000 -0.00005 -0.00005 2.63499 R3 4.58001 -0.00001 0.00000 -0.00033 -0.00033 4.57969 R4 2.08294 0.00001 0.00000 0.00000 0.00000 2.08295 R5 2.81530 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R6 5.34476 0.00001 0.00000 0.00067 0.00067 5.34543 R7 2.66479 0.00000 0.00000 -0.00007 -0.00007 2.66472 R8 4.97828 0.00002 0.00000 0.00131 0.00131 4.97959 R9 2.06464 0.00001 0.00000 0.00003 0.00003 2.06467 R10 4.83820 -0.00001 0.00000 -0.00015 -0.00015 4.83805 R11 5.35608 -0.00003 0.00000 -0.00088 -0.00088 5.35520 R12 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81227 R13 4.10126 -0.00001 0.00000 0.00020 0.00020 4.10145 R14 4.97828 0.00002 0.00000 0.00131 0.00131 4.97959 R15 4.83820 -0.00001 0.00000 -0.00015 -0.00015 4.83805 R16 2.06464 0.00001 0.00000 0.00004 0.00004 2.06467 R17 5.35607 -0.00003 0.00000 -0.00088 -0.00088 5.35520 R18 2.81226 -0.00001 0.00000 0.00001 0.00001 2.81227 R19 2.63504 0.00000 0.00000 -0.00005 -0.00005 2.63499 R20 2.08295 0.00001 0.00000 0.00000 0.00000 2.08295 R21 4.58002 -0.00001 0.00000 -0.00033 -0.00033 4.57969 R22 2.81530 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R23 5.34476 0.00001 0.00000 0.00067 0.00067 5.34543 R24 2.63944 -0.00001 0.00000 0.00006 0.00006 2.63950 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R26 4.99513 0.00001 0.00000 0.00091 0.00091 4.99604 R27 4.99513 0.00001 0.00000 0.00092 0.00092 4.99604 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R29 2.12412 -0.00001 0.00000 -0.00003 -0.00003 2.12409 R30 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R31 2.87639 -0.00003 0.00000 -0.00008 -0.00008 2.87632 R32 5.56597 0.00000 0.00000 -0.00057 -0.00057 5.56540 R33 4.56727 -0.00001 0.00000 -0.00124 -0.00124 4.56603 R34 5.21323 0.00000 0.00000 -0.00127 -0.00127 5.21196 R35 5.08982 0.00000 0.00000 -0.00074 -0.00074 5.08908 R36 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R37 2.12412 -0.00001 0.00000 -0.00003 -0.00003 2.12409 R38 5.56597 0.00000 0.00000 -0.00057 -0.00057 5.56540 R39 4.56727 -0.00001 0.00000 -0.00123 -0.00123 4.56603 R40 5.21320 0.00000 0.00000 -0.00124 -0.00124 5.21196 R41 5.08984 0.00000 0.00000 -0.00076 -0.00076 5.08908 R42 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R43 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 R44 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R45 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 A1 2.10275 0.00000 0.00000 0.00006 0.00006 2.10281 A2 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A3 2.02212 -0.00001 0.00000 -0.00003 -0.00003 2.02209 A4 2.19876 -0.00001 0.00000 0.00002 0.00002 2.19878 A5 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A6 2.10151 0.00001 0.00000 0.00004 0.00004 2.10155 A7 2.19876 -0.00001 0.00000 0.00002 0.00002 2.19878 A8 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A9 2.10151 0.00001 0.00000 0.00004 0.00004 2.10155 A10 2.10275 0.00000 0.00000 0.00006 0.00006 2.10281 A11 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A12 2.02211 -0.00001 0.00000 -0.00002 -0.00002 2.02209 A13 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A14 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A17 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A20 1.87304 0.00000 0.00000 -0.00005 -0.00005 1.87300 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A23 1.92022 0.00000 0.00000 0.00008 0.00008 1.92031 A24 1.90517 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A27 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A28 1.90517 0.00000 0.00000 -0.00004 -0.00004 1.90514 A29 1.92022 0.00000 0.00000 0.00008 0.00008 1.92031 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.90327 0.00001 0.00000 0.00002 0.00002 1.90330 A32 2.35363 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A33 2.02628 0.00000 0.00000 0.00003 0.00003 2.02631 A34 1.90327 0.00001 0.00000 0.00002 0.00002 1.90330 A35 2.35363 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A36 2.02628 0.00000 0.00000 0.00003 0.00003 2.02631 A37 1.88356 -0.00001 0.00000 -0.00005 -0.00005 1.88351 D1 -2.94921 0.00000 0.00000 0.00017 0.00017 -2.94904 D2 0.02332 0.00000 0.00000 0.00010 0.00010 0.02342 D3 0.59962 0.00000 0.00000 0.00006 0.00006 0.59968 D4 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D5 -2.73711 -0.00001 0.00000 -0.00018 -0.00018 -2.73730 D6 1.53288 -0.00001 0.00000 -0.00014 -0.00014 1.53275 D7 -0.57379 -0.00001 0.00000 -0.00006 -0.00006 -0.57385 D8 0.79355 0.00000 0.00000 -0.00031 -0.00031 0.79324 D9 -1.21964 0.00000 0.00000 -0.00026 -0.00026 -1.21990 D10 2.95687 0.00000 0.00000 -0.00019 -0.00019 2.95669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.63784 0.00000 0.00000 -0.00013 -0.00013 -2.63797 D13 2.63784 0.00000 0.00000 0.00013 0.00013 2.63797 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00970 0.00001 0.00000 0.00022 0.00022 0.00992 D16 -3.12893 0.00000 0.00000 0.00018 0.00018 -3.12875 D17 2.68125 0.00000 0.00000 0.00034 0.00034 2.68159 D18 -0.45738 0.00000 0.00000 0.00029 0.00029 -0.45709 D19 -0.00970 -0.00001 0.00000 -0.00022 -0.00022 -0.00992 D20 3.12892 0.00000 0.00000 -0.00018 -0.00018 3.12875 D21 -2.68125 0.00000 0.00000 -0.00034 -0.00034 -2.68159 D22 0.45738 0.00000 0.00000 -0.00029 -0.00029 0.45709 D23 2.94921 0.00000 0.00000 -0.00017 -0.00017 2.94904 D24 -0.02332 0.00000 0.00000 -0.00010 -0.00010 -0.02342 D25 -0.59962 0.00000 0.00000 -0.00006 -0.00006 -0.59968 D26 2.71103 0.00000 0.00000 0.00001 0.00001 2.71104 D27 0.57378 0.00001 0.00000 0.00007 0.00007 0.57385 D28 -1.53289 0.00001 0.00000 0.00014 0.00014 -1.53275 D29 2.73711 0.00001 0.00000 0.00019 0.00019 2.73730 D30 -2.95688 0.00000 0.00000 0.00019 0.00019 -2.95669 D31 1.21963 0.00000 0.00000 0.00027 0.00027 1.21990 D32 -0.79356 0.00000 0.00000 0.00032 0.00032 -0.79324 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97318 0.00000 0.00000 0.00006 0.00006 -2.97312 D35 2.97318 0.00000 0.00000 -0.00006 -0.00006 2.97312 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08847 0.00000 0.00000 -0.00009 -0.00009 2.08838 D39 -2.16545 0.00000 0.00000 -0.00009 -0.00009 -2.16554 D40 2.16546 0.00000 0.00000 0.00008 0.00008 2.16554 D41 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.08846 0.00000 0.00000 0.00008 0.00008 -2.08838 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D46 -0.01577 -0.00001 0.00000 -0.00036 -0.00036 -0.01613 D47 3.12348 0.00000 0.00000 -0.00033 -0.00033 3.12316 D48 0.01577 0.00001 0.00000 0.00036 0.00036 0.01613 D49 -3.12348 0.00000 0.00000 0.00032 0.00032 -3.12316 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-9.411846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1703 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4236 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1022 -DE/DX = 0.0 ! ! R5 R(1,13) 1.4898 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8283 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R8 R(2,6) 2.6344 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(2,11) 2.5603 -DE/DX = 0.0 ! ! R11 R(2,13) 2.8343 -DE/DX = 0.0 ! ! R12 R(2,19) 1.4882 -DE/DX = 0.0 ! ! R13 R(3,4) 2.1703 -DE/DX = 0.0 ! ! R14 R(3,5) 2.6344 -DE/DX = 0.0 ! ! R15 R(3,9) 2.5603 -DE/DX = 0.0 ! ! R16 R(3,12) 1.0926 -DE/DX = 0.0 ! ! R17 R(3,16) 2.8343 -DE/DX = 0.0 ! ! R18 R(3,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R20 R(4,9) 1.1022 -DE/DX = 0.0 ! ! R21 R(4,12) 2.4236 -DE/DX = 0.0 ! ! R22 R(4,16) 1.4898 -DE/DX = 0.0 ! ! R23 R(4,20) 2.8283 -DE/DX = 0.0 ! ! R24 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R25 R(5,10) 1.0995 -DE/DX = 0.0 ! ! R26 R(5,12) 2.6433 -DE/DX = 0.0 ! ! R27 R(6,7) 2.6433 -DE/DX = 0.0 ! ! R28 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R29 R(13,14) 1.124 -DE/DX = 0.0 ! ! R30 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R31 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R32 R(13,19) 2.9454 -DE/DX = 0.0 ! ! R33 R(14,19) 2.4169 -DE/DX = 0.0 ! ! R34 R(14,21) 2.7587 -DE/DX = 0.0 ! ! R35 R(14,22) 2.6934 -DE/DX = 0.0 ! ! R36 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R37 R(16,18) 1.124 -DE/DX = 0.0 ! ! R38 R(16,20) 2.9454 -DE/DX = 0.0 ! ! R39 R(18,20) 2.4169 -DE/DX = 0.0 ! ! R40 R(18,21) 2.7587 -DE/DX = 0.0 ! ! R41 R(18,23) 2.6934 -DE/DX = 0.0 ! ! R42 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R43 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R44 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R45 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(6,1,11) 120.4786 -DE/DX = 0.0 ! ! A2 A(6,1,13) 119.6946 -DE/DX = 0.0 ! ! A3 A(11,1,13) 115.8587 -DE/DX = 0.0 ! ! A4 A(3,2,7) 125.9797 -DE/DX = 0.0 ! ! A5 A(3,2,19) 106.9863 -DE/DX = 0.0 ! ! A6 A(7,2,19) 120.4078 -DE/DX = 0.0 ! ! A7 A(2,3,12) 125.9797 -DE/DX = 0.0 ! ! A8 A(2,3,20) 106.9863 -DE/DX = 0.0 ! ! A9 A(12,3,20) 120.4078 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.4786 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.6947 -DE/DX = 0.0 ! ! A12 A(9,4,16) 115.8586 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.1181 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7665 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.3951 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1181 -DE/DX = 0.0 ! ! A17 A(1,6,8) 120.7665 -DE/DX = 0.0 ! ! A18 A(5,6,8) 120.395 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.2449 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.3174 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.5176 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.2869 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0207 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1585 -DE/DX = 0.0 ! ! A25 A(4,16,13) 113.5177 -DE/DX = 0.0 ! ! A26 A(4,16,17) 107.3174 -DE/DX = 0.0 ! ! A27 A(4,16,18) 110.245 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.1584 -DE/DX = 0.0 ! ! A29 A(13,16,18) 110.0206 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2869 -DE/DX = 0.0 ! ! A31 A(2,19,21) 109.0496 -DE/DX = 0.0 ! ! A32 A(2,19,22) 134.8528 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.0974 -DE/DX = 0.0 ! ! A34 A(3,20,21) 109.0496 -DE/DX = 0.0 ! ! A35 A(3,20,23) 134.8529 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.0974 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9199 -DE/DX = 0.0 ! ! D1 D(11,1,6,5) -168.9773 -DE/DX = 0.0 ! ! D2 D(11,1,6,8) 1.336 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 34.3558 -DE/DX = 0.0 ! ! D4 D(13,1,6,8) -155.3308 -DE/DX = 0.0 ! ! D5 D(6,1,13,14) -156.825 -DE/DX = 0.0 ! ! D6 D(6,1,13,15) 87.8277 -DE/DX = 0.0 ! ! D7 D(6,1,13,16) -32.8757 -DE/DX = 0.0 ! ! D8 D(11,1,13,14) 45.467 -DE/DX = 0.0 ! ! D9 D(11,1,13,15) -69.8803 -DE/DX = 0.0 ! ! D10 D(11,1,13,16) 169.4164 -DE/DX = 0.0 ! ! D11 D(7,2,3,12) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,20) -151.1373 -DE/DX = 0.0 ! ! D13 D(19,2,3,12) 151.1373 -DE/DX = 0.0 ! ! D14 D(19,2,3,20) 0.0001 -DE/DX = 0.0 ! ! D15 D(3,2,19,21) 0.5558 -DE/DX = 0.0 ! ! D16 D(3,2,19,22) -179.2744 -DE/DX = 0.0 ! ! D17 D(7,2,19,21) 153.6243 -DE/DX = 0.0 ! ! D18 D(7,2,19,22) -26.2059 -DE/DX = 0.0 ! ! D19 D(2,3,20,21) -0.5559 -DE/DX = 0.0 ! ! D20 D(2,3,20,23) 179.2741 -DE/DX = 0.0 ! ! D21 D(12,3,20,21) -153.6243 -DE/DX = 0.0 ! ! D22 D(12,3,20,23) 26.2057 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 168.9774 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -1.336 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) -34.3558 -DE/DX = 0.0 ! ! D26 D(16,4,5,10) 155.3308 -DE/DX = 0.0 ! ! D27 D(5,4,16,13) 32.8753 -DE/DX = 0.0 ! ! D28 D(5,4,16,17) -87.8281 -DE/DX = 0.0 ! ! D29 D(5,4,16,18) 156.8246 -DE/DX = 0.0 ! ! D30 D(9,4,16,13) -169.4168 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 69.8798 -DE/DX = 0.0 ! ! D32 D(9,4,16,18) -45.4675 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) -170.3507 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 170.3509 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,13,16,4) 0.0002 -DE/DX = 0.0 ! ! D38 D(1,13,16,17) 119.6604 -DE/DX = 0.0 ! ! D39 D(1,13,16,18) -124.071 -DE/DX = 0.0 ! ! D40 D(14,13,16,4) 124.0714 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -116.2684 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D43 D(15,13,16,4) -119.6599 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 116.2688 -DE/DX = 0.0 ! ! D46 D(2,19,21,20) -0.9036 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) 178.9624 -DE/DX = 0.0 ! ! D48 D(3,20,21,19) 0.9036 -DE/DX = 0.0 ! ! 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 19:13:53 2009.