Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Extension\Product after IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4009 1.42693 0.23493 H -0.87509 2.06716 1.01002 C 0.33288 2.19267 -0.8654 H -0.0765 2.82785 -1.61447 C 1.54843 1.75109 -0.50647 H 2.5527 1.86378 -0.84204 C 1.03276 0.9128 0.66157 H 1.34061 1.28746 1.66229 C -1.3729 0.38458 -0.255 C 1.25424 -0.57582 0.6202 O -1.31402 -0.35028 -1.20915 O -2.45423 0.39812 0.59675 O 0.8148 -1.40184 1.38488 O 2.09438 -0.89816 -0.41386 C 2.33481 -2.316 -0.6381 H 3.20133 -2.3087 -1.30693 H 2.54626 -2.82408 0.3084 H 1.44874 -2.74069 -1.12228 C -3.49445 -0.58731 0.35101 H -3.13294 -1.56354 0.69068 H -4.32311 -0.22192 0.96607 H -3.75111 -0.61417 -0.71316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1115 estimate D2E/DX2 ! ! R2 R(1,3) 1.5282 estimate D2E/DX2 ! ! R3 R(1,7) 1.5817 estimate D2E/DX2 ! ! R4 R(1,9) 1.5071 estimate D2E/DX2 ! ! R5 R(3,4) 1.064 estimate D2E/DX2 ! ! R6 R(3,5) 1.3422 estimate D2E/DX2 ! ! R7 R(5,6) 1.0648 estimate D2E/DX2 ! ! R8 R(5,7) 1.5274 estimate D2E/DX2 ! ! R9 R(7,8) 1.112 estimate D2E/DX2 ! ! R10 R(7,10) 1.5056 estimate D2E/DX2 ! ! R11 R(9,11) 1.2058 estimate D2E/DX2 ! ! R12 R(9,12) 1.3766 estimate D2E/DX2 ! ! R13 R(10,13) 1.2084 estimate D2E/DX2 ! ! R14 R(10,14) 1.3708 estimate D2E/DX2 ! ! R15 R(12,19) 1.4538 estimate D2E/DX2 ! ! R16 R(14,15) 1.4555 estimate D2E/DX2 ! ! R17 R(15,16) 1.0946 estimate D2E/DX2 ! ! R18 R(15,17) 1.0949 estimate D2E/DX2 ! ! R19 R(15,18) 1.0954 estimate D2E/DX2 ! ! R20 R(19,20) 1.095 estimate D2E/DX2 ! ! R21 R(19,21) 1.0948 estimate D2E/DX2 ! ! R22 R(19,22) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7266 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.6939 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.4824 estimate D2E/DX2 ! ! A4 A(3,1,7) 85.5191 estimate D2E/DX2 ! ! A5 A(3,1,9) 114.9714 estimate D2E/DX2 ! ! A6 A(7,1,9) 116.5812 estimate D2E/DX2 ! ! A7 A(1,3,4) 128.4079 estimate D2E/DX2 ! ! A8 A(1,3,5) 94.4421 estimate D2E/DX2 ! ! A9 A(4,3,5) 137.149 estimate D2E/DX2 ! ! A10 A(3,5,6) 137.313 estimate D2E/DX2 ! ! A11 A(3,5,7) 94.5494 estimate D2E/DX2 ! ! A12 A(6,5,7) 128.1323 estimate D2E/DX2 ! ! A13 A(1,7,5) 85.4883 estimate D2E/DX2 ! ! A14 A(1,7,8) 112.5914 estimate D2E/DX2 ! ! A15 A(1,7,10) 116.5719 estimate D2E/DX2 ! ! A16 A(5,7,8) 114.1923 estimate D2E/DX2 ! ! A17 A(5,7,10) 118.1624 estimate D2E/DX2 ! ! A18 A(8,7,10) 108.4898 estimate D2E/DX2 ! ! A19 A(1,9,11) 130.3354 estimate D2E/DX2 ! ! A20 A(1,9,12) 107.3786 estimate D2E/DX2 ! ! A21 A(11,9,12) 122.275 estimate D2E/DX2 ! ! A22 A(7,10,13) 127.2287 estimate D2E/DX2 ! ! A23 A(7,10,14) 110.0842 estimate D2E/DX2 ! ! A24 A(13,10,14) 122.6506 estimate D2E/DX2 ! ! A25 A(9,12,19) 116.7952 estimate D2E/DX2 ! ! A26 A(10,14,15) 116.5226 estimate D2E/DX2 ! ! A27 A(14,15,16) 102.6158 estimate D2E/DX2 ! ! A28 A(14,15,17) 110.5344 estimate D2E/DX2 ! ! A29 A(14,15,18) 108.189 estimate D2E/DX2 ! ! A30 A(16,15,17) 112.2355 estimate D2E/DX2 ! ! A31 A(16,15,18) 111.8916 estimate D2E/DX2 ! ! A32 A(17,15,18) 111.0033 estimate D2E/DX2 ! ! A33 A(12,19,20) 108.4001 estimate D2E/DX2 ! ! A34 A(12,19,21) 102.7326 estimate D2E/DX2 ! ! A35 A(12,19,22) 110.4025 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.9114 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.9139 estimate D2E/DX2 ! ! A38 A(21,19,22) 112.1332 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -67.1028 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 113.2163 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 179.9449 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.264 estimate D2E/DX2 ! ! D5 D(9,1,3,4) 62.6463 estimate D2E/DX2 ! ! D6 D(9,1,3,5) -117.0346 estimate D2E/DX2 ! ! D7 D(2,1,7,5) -115.1935 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -0.8373 estimate D2E/DX2 ! ! D9 D(2,1,7,10) 125.4734 estimate D2E/DX2 ! ! D10 D(3,1,7,5) -0.232 estimate D2E/DX2 ! ! D11 D(3,1,7,8) 114.1241 estimate D2E/DX2 ! ! D12 D(3,1,7,10) -119.5652 estimate D2E/DX2 ! ! D13 D(9,1,7,5) 115.5088 estimate D2E/DX2 ! ! D14 D(9,1,7,8) -130.1351 estimate D2E/DX2 ! ! D15 D(9,1,7,10) -3.8244 estimate D2E/DX2 ! ! D16 D(2,1,9,11) 167.5104 estimate D2E/DX2 ! ! D17 D(2,1,9,12) -11.2796 estimate D2E/DX2 ! ! D18 D(3,1,9,11) 35.7115 estimate D2E/DX2 ! ! D19 D(3,1,9,12) -143.0785 estimate D2E/DX2 ! ! D20 D(7,1,9,11) -62.1423 estimate D2E/DX2 ! ! D21 D(7,1,9,12) 119.0677 estimate D2E/DX2 ! ! D22 D(1,3,5,6) 178.8846 estimate D2E/DX2 ! ! D23 D(1,3,5,7) -0.2734 estimate D2E/DX2 ! ! D24 D(4,3,5,6) -0.7477 estimate D2E/DX2 ! ! D25 D(4,3,5,7) -179.9057 estimate D2E/DX2 ! ! D26 D(3,5,7,1) 0.2642 estimate D2E/DX2 ! ! D27 D(3,5,7,8) -112.504 estimate D2E/DX2 ! ! D28 D(3,5,7,10) 118.0859 estimate D2E/DX2 ! ! D29 D(6,5,7,1) -179.0101 estimate D2E/DX2 ! ! D30 D(6,5,7,8) 68.2218 estimate D2E/DX2 ! ! D31 D(6,5,7,10) -61.1883 estimate D2E/DX2 ! ! D32 D(1,7,10,13) -73.0713 estimate D2E/DX2 ! ! D33 D(1,7,10,14) 109.1016 estimate D2E/DX2 ! ! D34 D(5,7,10,13) -172.7423 estimate D2E/DX2 ! ! D35 D(5,7,10,14) 9.4305 estimate D2E/DX2 ! ! D36 D(8,7,10,13) 55.2561 estimate D2E/DX2 ! ! D37 D(8,7,10,14) -122.5711 estimate D2E/DX2 ! ! D38 D(1,9,12,19) -176.8527 estimate D2E/DX2 ! ! D39 D(11,9,12,19) 4.2381 estimate D2E/DX2 ! ! D40 D(7,10,14,15) -176.0703 estimate D2E/DX2 ! ! D41 D(13,10,14,15) 5.9844 estimate D2E/DX2 ! ! D42 D(9,12,19,20) 75.0527 estimate D2E/DX2 ! ! D43 D(9,12,19,21) -166.3689 estimate D2E/DX2 ! ! D44 D(9,12,19,22) -46.6229 estimate D2E/DX2 ! ! D45 D(10,14,15,16) -165.9362 estimate D2E/DX2 ! ! D46 D(10,14,15,17) -46.0736 estimate D2E/DX2 ! ! D47 D(10,14,15,18) 75.6582 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400903 1.426927 0.234926 2 1 0 -0.875087 2.067163 1.010021 3 6 0 0.332876 2.192672 -0.865404 4 1 0 -0.076502 2.827851 -1.614471 5 6 0 1.548425 1.751090 -0.506473 6 1 0 2.552698 1.863776 -0.842037 7 6 0 1.032758 0.912796 0.661571 8 1 0 1.340612 1.287464 1.662289 9 6 0 -1.372904 0.384580 -0.254998 10 6 0 1.254242 -0.575816 0.620198 11 8 0 -1.314021 -0.350276 -1.209151 12 8 0 -2.454234 0.398121 0.596751 13 8 0 0.814803 -1.401841 1.384881 14 8 0 2.094376 -0.898158 -0.413855 15 6 0 2.334811 -2.315999 -0.638104 16 1 0 3.201332 -2.308700 -1.306926 17 1 0 2.546263 -2.824076 0.308396 18 1 0 1.448737 -2.740685 -1.122277 19 6 0 -3.494446 -0.587310 0.351013 20 1 0 -3.132943 -1.563539 0.690679 21 1 0 -4.323113 -0.221921 0.966072 22 1 0 -3.751112 -0.614171 -0.713157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111542 0.000000 3 C 1.528242 2.234310 0.000000 4 H 2.342668 2.846813 1.064023 0.000000 5 C 2.110601 2.876294 1.342157 2.242200 0.000000 6 H 3.174026 3.901434 2.244176 2.904959 1.064831 7 C 1.581689 2.256957 2.111770 3.174628 1.527409 8 H 2.256034 2.437766 2.867780 3.888207 2.227479 9 C 1.507082 2.163141 2.559585 3.081947 3.234927 10 C 2.626579 3.416335 3.274210 4.283640 2.602003 11 O 2.465277 3.310800 3.049100 3.434563 3.619820 12 O 2.324979 2.334567 3.623022 4.055453 4.366796 13 O 3.286680 3.876885 4.268086 5.261257 3.749185 14 O 3.471794 4.431508 3.586085 4.476307 2.706502 15 C 4.717606 5.677312 4.938372 5.764279 4.144507 16 H 5.413715 6.413549 5.355869 6.101060 4.455863 17 H 5.173220 6.010169 5.607552 6.520781 4.753087 18 H 4.757327 5.749979 5.064498 5.794584 4.534887 19 C 3.693323 3.787026 4.884298 5.216205 5.624407 20 H 4.076106 4.287411 5.342510 5.825792 5.859620 21 H 4.317059 4.138928 5.555429 5.830439 6.366798 22 H 4.035943 4.293066 4.957873 5.114943 5.807088 6 7 8 9 10 6 H 0.000000 7 C 2.339961 0.000000 8 H 2.841291 1.112018 0.000000 9 C 4.235915 2.627988 3.443015 0.000000 10 C 3.126615 1.505567 2.136639 2.930908 0.000000 11 O 4.470829 3.256121 4.239627 1.205773 3.161228 12 O 5.411803 3.525366 4.040687 1.376566 3.834305 13 O 4.317834 2.434794 2.754231 3.265970 1.208373 14 O 2.832256 2.358628 3.107326 3.700362 1.370764 15 C 4.190416 3.716129 4.389212 4.602939 2.403994 16 H 4.248106 4.353818 5.021047 5.411464 3.241582 17 H 4.826955 4.047177 4.493482 5.096347 2.611745 18 H 4.743240 4.086940 4.898110 4.298967 2.785804 19 C 6.633185 4.779367 5.349020 2.410967 4.756326 20 H 6.813385 4.846251 5.393045 2.790557 4.497551 21 H 7.409194 5.483216 5.902604 3.250014 5.599264 22 H 6.774573 5.206430 5.931661 2.619788 5.180046 11 12 13 14 15 11 O 0.000000 12 O 2.263065 0.000000 13 O 3.516630 3.814133 0.000000 14 O 3.542576 4.836477 2.264168 0.000000 15 C 4.183795 5.641477 2.690460 1.455462 0.000000 16 H 4.922743 6.552579 3.709951 2.003137 1.094640 17 H 4.829537 5.955726 2.485865 2.105946 1.094859 18 H 3.654373 5.295313 2.912082 2.076925 1.095403 19 C 2.691570 1.453790 4.505771 5.649476 6.160110 20 H 2.896522 2.077878 4.011579 5.384013 5.676988 21 H 3.715199 2.003387 5.288269 6.598913 7.161459 22 H 2.501012 2.102970 5.086233 5.860030 6.319834 16 17 18 19 20 16 H 0.000000 17 H 1.817689 0.000000 18 H 1.814468 1.805088 0.000000 19 C 7.109528 6.441669 5.589514 0.000000 20 H 6.683467 5.829964 5.065993 1.095025 0.000000 21 H 8.132554 7.375098 6.634729 1.094758 1.814465 22 H 7.180562 6.751605 5.632750 1.095014 1.803936 21 22 21 H 0.000000 22 H 1.816825 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723145 1.270076 0.386224 2 1 0 -1.373413 1.674402 1.191952 3 6 0 -0.119524 2.326432 -0.538587 4 1 0 -0.618195 2.959272 -1.233558 5 6 0 1.141727 2.110804 -0.133450 6 1 0 2.112103 2.484802 -0.362275 7 6 0 0.762717 1.021738 0.868180 8 1 0 0.920007 1.305994 1.931685 9 6 0 -1.404686 0.124070 -0.316249 10 6 0 1.316889 -0.362084 0.656843 11 8 0 -1.126618 -0.435541 -1.347463 12 8 0 -2.508134 -0.218971 0.431856 13 8 0 1.032373 -1.364777 1.268252 14 8 0 2.266033 -0.343106 -0.331974 15 6 0 2.833130 -1.628165 -0.713282 16 1 0 3.712486 -1.337718 -1.296899 17 1 0 3.099280 -2.209420 0.175550 18 1 0 2.095230 -2.159947 -1.323708 19 6 0 -3.282877 -1.359893 -0.028118 20 1 0 -2.730200 -2.273502 0.214672 21 1 0 -4.206563 -1.274508 0.553268 22 1 0 -3.465351 -1.288072 -1.105429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3319632 0.7316301 0.5784987 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.366546657898 2.400094913375 0.729858515164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.595374486782 3.164161909592 2.252462624360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.225868467198 4.396318720404 -1.017781403172 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.168219854236 5.592213413904 -2.331086729995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.157551108341 3.988842137862 -0.252183442287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.991295696414 4.695594681836 -0.684599856479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.441327180645 1.930804229254 1.640622964528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.738560519467 2.467971679789 3.650356424134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.654472328725 0.234457411370 -0.597623480227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.488559542619 -0.684239476564 1.241252638324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.128999430323 -0.823054017446 -2.546336060308 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.739685494750 -0.413796021249 0.816088964626 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 1.950901562789 -2.579054313052 2.396649546981 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.282182002947 -0.648376416311 -0.627340870074 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 5.353839282469 -3.076786338562 -1.347907075288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 7.015581180501 -2.527920072993 -2.450783985390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.856790959386 -4.175198239412 0.331742145867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 3.959410748599 -4.081707363650 -2.501446290943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -6.203737701311 -2.569825071041 -0.053134569461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -5.159330162419 -4.296295501876 0.405671058725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -7.949251225448 -2.408470229286 1.045524794500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.548564254436 -2.434103290036 -2.088957720066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8346144908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206829112220 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9948 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18988 -1.18245 -1.14849 -1.12494 -1.12395 Alpha occ. eigenvalues -- -0.98293 -0.96779 -0.88969 -0.87932 -0.77860 Alpha occ. eigenvalues -- -0.76900 -0.69544 -0.66995 -0.65098 -0.63184 Alpha occ. eigenvalues -- -0.61758 -0.61141 -0.59637 -0.58290 -0.54711 Alpha occ. eigenvalues -- -0.54344 -0.52641 -0.52054 -0.51127 -0.48549 Alpha occ. eigenvalues -- -0.47914 -0.47413 -0.45663 -0.42034 -0.41844 Alpha occ. eigenvalues -- -0.41671 -0.40492 -0.38702 Alpha virt. eigenvalues -- 0.00990 0.01179 0.02196 0.04090 0.04545 Alpha virt. eigenvalues -- 0.08463 0.09240 0.10288 0.11082 0.12234 Alpha virt. eigenvalues -- 0.12771 0.13496 0.15933 0.16844 0.17928 Alpha virt. eigenvalues -- 0.18533 0.19035 0.19258 0.19368 0.19421 Alpha virt. eigenvalues -- 0.19464 0.20826 0.20877 0.20917 0.21046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18988 -1.18245 -1.14849 -1.12494 -1.12395 1 1 C 1S 0.18488 -0.04232 0.37325 -0.13829 0.00257 2 1PX 0.02540 0.02492 0.14915 -0.00192 -0.04568 3 1PY -0.04907 0.02128 0.06566 0.00377 -0.02109 4 1PZ -0.05071 0.03653 -0.02684 -0.01102 0.01610 5 2 H 1S 0.05324 -0.01060 0.12390 -0.06449 0.01817 6 3 C 1S 0.11681 -0.02568 0.38135 -0.08673 -0.03397 7 1PX 0.01326 0.00449 0.08954 -0.01089 -0.00611 8 1PY -0.05278 0.01087 -0.10845 0.02343 0.00854 9 1PZ 0.03565 -0.00217 0.12182 -0.03268 -0.00571 10 4 H 1S 0.02975 -0.00955 0.09584 -0.02278 -0.01005 11 5 C 1S 0.10726 -0.01006 0.39298 -0.06910 -0.02023 12 1PX -0.05128 0.01011 -0.16388 0.04352 0.01785 13 1PY -0.03411 -0.00706 -0.07207 0.00333 -0.00425 14 1PZ 0.01397 0.00555 0.04299 -0.00880 0.00146 15 6 H 1S 0.02479 -0.00128 0.10199 -0.01287 -0.00218 16 7 C 1S 0.17318 0.06169 0.39363 -0.08504 -0.01653 17 1PX -0.01935 0.03054 -0.06138 0.05040 0.02128 18 1PY -0.03526 -0.07465 0.09485 -0.02196 -0.00891 19 1PZ -0.03797 0.01407 -0.11373 -0.00646 -0.00969 20 8 H 1S 0.05764 0.02957 0.12865 -0.03972 -0.01054 21 9 C 1S 0.41759 -0.27039 -0.03078 -0.06976 0.07066 22 1PX 0.03693 0.00179 0.08034 0.13187 -0.20179 23 1PY -0.10675 0.09318 0.13752 -0.03560 -0.01020 24 1PZ -0.16676 0.13498 0.09546 -0.19448 0.20501 25 10 C 1S 0.30402 0.40660 0.05107 0.04227 0.04232 26 1PX -0.02714 -0.00929 0.01121 0.18129 0.13849 27 1PY -0.09949 -0.22031 0.18707 0.05418 0.05802 28 1PZ 0.04306 0.08917 -0.08656 -0.20471 -0.16006 29 11 O 1S 0.51019 -0.37137 -0.19090 0.24629 -0.25106 30 1PX -0.06439 0.05438 0.04589 0.00996 -0.02776 31 1PY 0.12278 -0.08263 -0.00806 0.04032 -0.05391 32 1PZ 0.23468 -0.16052 -0.05870 0.04073 -0.03999 33 12 O 1S 0.17402 -0.14033 -0.15106 -0.44237 0.61541 34 1PX 0.07603 -0.04586 0.00652 -0.04908 0.04717 35 1PY -0.01673 0.01983 0.05144 0.02685 -0.06086 36 1PZ -0.09722 0.07470 0.05472 0.07617 -0.11465 37 13 O 1S 0.32739 0.54350 -0.22370 -0.23399 -0.19348 38 1PX 0.04260 0.07789 -0.02259 0.02272 0.01565 39 1PY 0.15109 0.22479 -0.04111 -0.07434 -0.05687 40 1PZ -0.09708 -0.14789 0.03168 -0.00014 0.00201 41 14 O 1S 0.14522 0.21298 0.10976 0.59519 0.46842 42 1PX -0.05795 -0.06515 -0.04329 -0.04018 -0.03382 43 1PY -0.03913 -0.07973 0.03510 -0.11504 -0.08616 44 1PZ 0.06472 0.08851 0.02826 0.06128 0.05023 45 15 C 1S 0.04696 0.08616 -0.00976 0.19931 0.15319 46 1PX -0.02557 -0.03918 -0.00487 -0.06162 -0.04781 47 1PY 0.02184 0.03668 0.01035 0.11409 0.08909 48 1PZ 0.02330 0.03747 0.00095 0.04573 0.03564 49 16 H 1S 0.01010 0.02114 -0.00420 0.06895 0.05296 50 17 H 1S 0.02547 0.04513 -0.00747 0.07237 0.05541 51 18 H 1S 0.02042 0.03541 -0.00440 0.07196 0.05488 52 19 C 1S 0.06491 -0.05749 -0.08335 -0.12632 0.19930 53 1PX 0.04189 -0.03278 -0.03122 -0.05732 0.08397 54 1PY 0.03300 -0.02820 -0.03468 -0.07363 0.10779 55 1PZ -0.00788 0.00463 -0.00452 -0.02309 0.03240 56 20 H 1S 0.02824 -0.02377 -0.03190 -0.04514 0.07179 57 21 H 1S 0.01408 -0.01409 -0.02717 -0.04296 0.06847 58 22 H 1S 0.03586 -0.03007 -0.03565 -0.04446 0.07239 6 7 8 9 10 O O O O O Eigenvalues -- -0.98293 -0.96779 -0.88969 -0.87932 -0.77860 1 1 C 1S -0.26713 -0.02391 0.13416 0.35491 0.16657 2 1PX 0.15031 0.06867 0.03120 -0.12491 0.11252 3 1PY 0.07471 0.13846 -0.12521 -0.02534 0.10032 4 1PZ 0.04085 -0.04005 0.11029 -0.06056 0.17438 5 2 H 1S -0.13261 -0.02228 0.06737 0.16312 0.13092 6 3 C 1S -0.02327 0.26831 -0.33467 0.05851 -0.15677 7 1PX 0.09552 0.07456 -0.09570 -0.18045 -0.07774 8 1PY 0.02840 0.00946 -0.06156 -0.05646 -0.07692 9 1PZ -0.00507 0.02397 0.04088 0.01133 0.13260 10 4 H 1S -0.02237 0.10269 -0.16721 0.04892 -0.13055 11 5 C 1S 0.14706 0.19629 -0.22911 -0.27025 -0.16036 12 1PX 0.02465 -0.10638 0.08608 -0.06202 -0.04043 13 1PY -0.03642 0.07085 -0.12226 0.01267 -0.08012 14 1PZ 0.02913 -0.05092 0.13210 -0.03329 0.14630 15 6 H 1S 0.06940 0.06111 -0.10507 -0.14934 -0.13134 16 7 C 1S 0.18544 -0.14925 0.35731 -0.19661 0.18463 17 1PX 0.12233 -0.06478 -0.01962 -0.15453 -0.15509 18 1PY -0.03216 0.17367 -0.13067 -0.02780 0.14634 19 1PZ -0.01592 -0.03256 0.10066 -0.00731 0.11635 20 8 H 1S 0.07579 -0.06286 0.18902 -0.10470 0.15636 21 9 C 1S -0.29550 -0.15375 0.04108 0.15726 -0.22390 22 1PX 0.01698 0.02053 0.07896 0.12974 0.04474 23 1PY -0.13971 -0.03409 0.03379 0.17657 -0.02293 24 1PZ -0.16431 -0.09715 0.03379 0.04878 -0.04684 25 10 C 1S 0.18622 -0.26930 0.13200 -0.06943 -0.24851 26 1PX 0.02407 -0.03256 -0.12164 0.03333 -0.05647 27 1PY 0.13163 -0.18225 0.18484 -0.09251 -0.02841 28 1PZ -0.03183 0.07397 0.07639 -0.05338 0.07996 29 11 O 1S 0.13844 0.06650 -0.03788 -0.14045 0.22188 30 1PX -0.00254 0.00028 0.02214 0.02617 0.05554 31 1PY -0.05366 -0.01816 0.00604 0.06625 -0.06318 32 1PZ -0.05399 -0.03716 0.01860 0.03800 -0.12732 33 12 O 1S -0.00179 -0.02422 -0.11386 -0.25997 0.18397 34 1PX -0.26514 -0.16805 -0.03107 -0.05544 -0.16767 35 1PY -0.24424 -0.14295 -0.04753 -0.05963 -0.05733 36 1PZ 0.00471 0.00322 0.00693 -0.01415 0.12047 37 13 O 1S -0.08312 0.16640 -0.16932 0.05277 0.21199 38 1PX 0.00458 0.00091 -0.03300 -0.00021 -0.06740 39 1PY 0.04775 -0.06788 0.07280 -0.03562 -0.10232 40 1PZ -0.00681 0.01509 0.01472 -0.01108 0.11043 41 14 O 1S -0.00192 -0.05693 -0.19701 0.13877 0.25259 42 1PX -0.13123 0.20579 0.05883 -0.03176 0.19415 43 1PY 0.14517 -0.20832 -0.08074 0.02997 -0.01555 44 1PZ 0.11656 -0.17939 -0.05231 0.01671 -0.18979 45 15 C 1S -0.26263 0.42346 0.37403 -0.22060 -0.15792 46 1PX -0.00083 0.01210 0.04640 -0.03383 -0.02696 47 1PY -0.02771 0.02410 -0.07307 0.05672 0.19545 48 1PZ 0.00507 -0.01450 -0.03769 0.02268 -0.00100 49 16 H 1S -0.12159 0.20038 0.19105 -0.11439 -0.05908 50 17 H 1S -0.10725 0.17787 0.17736 -0.11016 -0.13641 51 18 H 1S -0.10990 0.18110 0.18209 -0.10922 -0.11738 52 19 C 1S 0.41681 0.27617 0.18469 0.40188 -0.11297 53 1PX 0.00131 -0.00736 -0.03024 -0.07789 0.03357 54 1PY 0.03048 0.01165 -0.04141 -0.09852 0.10842 55 1PZ 0.03087 0.01683 -0.00760 -0.02978 0.08792 56 20 H 1S 0.17480 0.11729 0.09294 0.20164 -0.08366 57 21 H 1S 0.19329 0.13089 0.09413 0.20711 -0.03927 58 22 H 1S 0.17071 0.11548 0.08797 0.19979 -0.10005 11 12 13 14 15 O O O O O Eigenvalues -- -0.76900 -0.69544 -0.66995 -0.65098 -0.63184 1 1 C 1S -0.11895 -0.18562 -0.05780 -0.10299 -0.03847 2 1PX -0.01854 0.05226 0.06023 0.33063 -0.03787 3 1PY -0.17105 0.06671 -0.25974 0.01541 0.05037 4 1PZ 0.05348 -0.03641 -0.25220 -0.10565 -0.16901 5 2 H 1S -0.06358 -0.10348 -0.22095 -0.22600 -0.07166 6 3 C 1S -0.28211 0.29532 0.00361 -0.01656 0.01420 7 1PX 0.21340 -0.12425 0.04154 0.06574 -0.14074 8 1PY -0.02348 0.18094 -0.05583 -0.17174 -0.03348 9 1PZ 0.04943 -0.17334 -0.12133 0.13076 -0.01803 10 4 H 1S -0.21859 0.31762 0.01765 -0.14883 0.04563 11 5 C 1S 0.32123 -0.19325 0.03257 -0.15488 -0.04945 12 1PX 0.19636 -0.15665 0.04611 -0.31529 0.03730 13 1PY -0.00763 0.03562 -0.03292 -0.18878 -0.09212 14 1PZ 0.06168 -0.03231 -0.11823 0.09241 0.10843 15 6 H 1S 0.24760 -0.16916 0.05185 -0.31845 -0.03778 16 7 C 1S 0.09842 0.15861 -0.01659 0.04948 0.08190 17 1PX 0.07180 0.06971 0.01687 -0.14029 0.16897 18 1PY 0.16496 -0.14608 -0.21488 0.08949 0.11898 19 1PZ -0.00349 0.22120 -0.15645 -0.19301 0.08253 20 8 H 1S 0.07531 0.18531 -0.13493 -0.09942 0.12671 21 9 C 1S 0.21446 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1S 0.16543 0.14317 0.10414 -0.04155 0.00999 42 1PX 0.15338 0.23026 0.09282 -0.16725 0.06405 43 1PY 0.01991 0.00805 0.05035 -0.04391 0.19410 44 1PZ -0.14903 -0.17217 -0.24654 -0.01503 0.25487 45 15 C 1S -0.08445 -0.03582 -0.00621 0.00134 0.04347 46 1PX -0.00322 0.04029 0.01794 -0.08597 0.16261 47 1PY 0.12838 0.18228 0.12752 -0.07155 -0.14747 48 1PZ -0.01217 -0.04355 -0.11729 -0.01010 0.09969 49 16 H 1S -0.01897 0.04455 0.06631 -0.05196 0.04818 50 17 H 1S -0.08334 -0.09385 -0.10312 0.00694 0.15425 51 18 H 1S -0.07010 -0.07322 -0.00761 0.06183 -0.03637 52 19 C 1S 0.11691 0.01099 -0.03842 -0.04591 -0.03130 53 1PX -0.03048 0.03160 0.00418 0.15716 -0.05649 54 1PY -0.13452 -0.06471 0.13229 0.02472 0.20448 55 1PZ -0.10566 -0.11768 0.20147 -0.05298 0.00690 56 20 H 1S 0.09734 0.03136 -0.05912 0.00420 -0.14380 57 21 H 1S 0.03352 -0.05195 0.05048 -0.12602 0.02592 58 22 H 1S 0.11168 0.07028 -0.14165 -0.00829 -0.00785 16 17 18 19 20 O O O O O Eigenvalues -- -0.61758 -0.61141 -0.59637 -0.58290 -0.54711 1 1 C 1S -0.00612 0.00515 -0.01896 -0.17753 0.02084 2 1PX -0.02286 0.00450 0.09270 0.07908 0.09302 3 1PY -0.00813 0.08340 -0.05050 -0.19466 -0.20836 4 1PZ -0.02266 -0.07599 -0.15177 -0.14559 0.24906 5 2 H 1S -0.00233 -0.01704 -0.13132 -0.22698 0.04646 6 3 C 1S 0.03693 -0.05664 -0.02198 0.04268 0.00180 7 1PX -0.06427 0.02797 0.14256 0.05082 0.21622 8 1PY 0.00349 -0.12770 -0.19332 0.04519 0.14565 9 1PZ -0.07337 0.09602 0.10659 -0.10179 -0.09973 10 4 H 1S 0.07277 -0.13011 -0.18200 0.07094 0.03551 11 5 C 1S -0.04340 0.02279 -0.01504 -0.04341 -0.01020 12 1PX 0.00890 -0.02378 -0.20475 -0.14415 -0.08729 13 1PY -0.09653 -0.05923 -0.11101 -0.06333 0.15928 14 1PZ -0.02030 0.00640 -0.03503 0.06711 -0.18135 15 6 H 1S -0.03416 -0.01753 -0.15405 -0.14198 0.00370 16 7 C 1S 0.02215 -0.03270 -0.07599 0.14549 0.01516 17 1PX 0.06081 0.01077 -0.00285 0.04303 -0.25337 18 1PY -0.11551 -0.03955 -0.06909 0.12653 -0.16144 19 1PZ -0.16037 -0.12988 -0.21964 0.12217 0.05386 20 8 H 1S -0.10307 -0.10589 -0.19528 0.17621 -0.00943 21 9 C 1S -0.07117 -0.03405 -0.03311 0.05687 0.00207 22 1PX -0.07347 -0.24136 -0.02239 0.03959 0.10176 23 1PY 0.02615 0.20569 0.03948 0.12492 -0.12835 24 1PZ 0.10357 -0.16962 0.10250 0.06927 0.09343 25 10 C 1S -0.04488 0.06863 0.04854 -0.07627 -0.02573 26 1PX -0.08312 -0.15994 0.10528 0.03527 -0.07338 27 1PY 0.20751 -0.02823 0.06377 -0.06938 0.04493 28 1PZ -0.16886 -0.00900 0.19879 -0.06020 -0.08360 29 11 O 1S 0.19530 0.02799 0.14952 0.08356 -0.00473 30 1PX 0.02760 -0.21625 0.05914 0.12843 0.11873 31 1PY -0.13236 0.16605 -0.09233 0.07676 -0.18701 32 1PZ -0.20691 -0.21041 -0.16819 -0.09583 0.14256 33 12 O 1S 0.02950 -0.00492 0.05150 0.13630 -0.02455 34 1PX 0.12915 -0.22456 0.13429 0.07095 -0.11936 35 1PY 0.16127 0.31384 0.13884 0.34307 0.05538 36 1PZ 0.04285 -0.28243 0.08017 0.22449 -0.10679 37 13 O 1S 0.33116 -0.11371 -0.05810 0.02577 0.07111 38 1PX -0.22563 -0.08998 0.14168 0.04390 -0.15223 39 1PY -0.28857 0.15014 0.15847 -0.14230 -0.13725 40 1PZ 0.14956 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-0.54344 -0.52641 -0.52054 -0.51127 -0.48549 1 1 C 1S 0.06193 0.03165 -0.00148 0.04303 0.04070 2 1PX 0.04514 -0.03694 0.04822 -0.01815 0.03532 3 1PY -0.10757 -0.13009 -0.01490 0.22334 -0.20611 4 1PZ -0.20286 -0.02049 -0.13924 -0.01062 0.09823 5 2 H 1S -0.12178 -0.01694 -0.09760 0.08475 -0.00323 6 3 C 1S -0.00678 0.00216 0.01063 0.00852 -0.01967 7 1PX -0.23353 0.23772 -0.23397 -0.21191 0.05887 8 1PY -0.05422 -0.05424 -0.00024 -0.07372 0.06808 9 1PZ -0.14368 0.03443 -0.04579 0.04791 -0.16614 10 4 H 1S 0.12072 -0.12324 0.11065 0.02421 0.08439 11 5 C 1S 0.00719 0.00495 -0.00859 0.01250 -0.00164 12 1PX 0.25194 -0.16418 0.13943 0.14726 -0.00415 13 1PY -0.11450 0.10892 -0.12391 -0.13766 -0.05406 14 1PZ 0.02211 -0.16124 0.17645 0.07094 -0.06419 15 6 H 1S 0.13604 -0.05446 0.03118 0.06023 -0.01174 16 7 C 1S 0.08128 -0.05958 0.01893 -0.02127 0.08188 17 1PX 0.03580 -0.03136 0.06726 0.12531 -0.08812 18 1PY -0.05642 -0.10516 0.23060 -0.10548 -0.07888 19 1PZ -0.12325 0.12059 -0.03153 -0.27872 -0.11353 20 8 H 1S -0.04738 0.03111 0.03849 -0.21617 -0.06232 21 9 C 1S -0.04079 0.01200 0.00763 -0.02193 0.05201 22 1PX 0.03598 0.09084 0.18120 -0.04937 -0.13266 23 1PY 0.13670 0.06953 -0.12017 -0.23030 0.04465 24 1PZ 0.07864 0.07529 0.16685 0.02746 0.07628 25 10 C 1S -0.02849 -0.01270 -0.01180 0.02833 0.04681 26 1PX -0.05985 0.19679 0.13325 -0.00786 0.14484 27 1PY 0.05162 0.10686 -0.15904 0.17315 0.04300 28 1PZ -0.03302 0.22545 0.00338 0.13400 -0.07782 29 11 O 1S 0.13572 0.06207 0.03475 -0.04884 0.08245 30 1PX 0.09623 0.13752 0.31335 -0.07805 -0.18531 31 1PY -0.05738 -0.04134 -0.28088 -0.25998 -0.08094 32 1PZ -0.27393 -0.08748 0.14855 0.24152 -0.21174 33 12 O 1S -0.03231 -0.02161 0.02023 -0.03114 -0.15402 34 1PX 0.00114 -0.04051 0.01632 0.05002 0.02842 35 1PY -0.14984 -0.09421 0.01360 0.03024 -0.16256 36 1PZ -0.16319 -0.07807 -0.01064 0.02730 -0.22901 37 13 O 1S 0.05735 0.02308 -0.08135 0.04963 0.08032 38 1PX -0.07272 0.28300 0.24470 0.00886 0.20978 39 1PY -0.13196 0.09931 0.06197 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27 28 29 30 O O O O O Eigenvalues -- -0.47914 -0.47413 -0.45663 -0.42034 -0.41844 1 1 C 1S 0.03470 -0.05546 0.07657 0.04152 0.01047 2 1PX 0.13834 -0.41320 0.21661 -0.15401 -0.02987 3 1PY -0.12622 0.11169 0.18769 -0.01184 -0.02240 4 1PZ -0.15443 -0.17638 -0.32506 -0.07961 -0.03745 5 2 H 1S -0.17251 0.07941 -0.18682 0.05856 -0.00921 6 3 C 1S 0.00235 0.04134 0.05629 0.02321 0.00542 7 1PX -0.07220 0.13693 -0.11858 0.09360 -0.00019 8 1PY -0.05758 -0.06356 -0.28204 -0.24465 -0.01923 9 1PZ -0.03297 0.16982 0.23154 -0.17222 0.00292 10 4 H 1S 0.01811 -0.14624 -0.18608 -0.05310 -0.00751 11 5 C 1S -0.01639 0.04169 -0.06002 -0.00116 0.00499 12 1PX 0.08225 -0.22747 0.17636 -0.02349 -0.00886 13 1PY 0.01677 -0.00092 0.28835 -0.16984 -0.00702 14 1PZ -0.00627 0.07131 -0.21435 -0.26895 0.00867 15 6 H 1S 0.06061 -0.15461 0.21830 -0.01879 -0.00746 16 7 C 1S -0.00751 -0.06416 -0.06795 0.04290 -0.01253 17 1PX -0.14795 0.43848 -0.14636 0.14531 0.03382 18 1PY 0.12069 0.03964 -0.20215 -0.12604 0.02132 19 1PZ 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58 22 H 1S 0.00000 0.00000 0.84796 Gross orbital populations: 1 1 1 C 1S 1.11596 2 1PX 0.99754 3 1PY 1.01831 4 1PZ 1.07661 5 2 H 1S 0.81145 6 3 C 1S 1.12335 7 1PX 0.99762 8 1PY 1.00680 9 1PZ 1.01677 10 4 H 1S 0.82965 11 5 C 1S 1.12389 12 1PX 1.04100 13 1PY 0.96906 14 1PZ 0.97014 15 6 H 1S 0.82928 16 7 C 1S 1.11573 17 1PX 0.98971 18 1PY 1.00203 19 1PZ 1.10813 20 8 H 1S 0.81489 21 9 C 1S 1.09746 22 1PX 0.74571 23 1PY 0.77725 24 1PZ 0.76459 25 10 C 1S 1.09561 26 1PX 0.72493 27 1PY 0.84638 28 1PZ 0.71764 29 11 O 1S 1.85061 30 1PX 1.70440 31 1PY 1.58314 32 1PZ 1.35210 33 12 O 1S 1.84971 34 1PX 1.46362 35 1PY 1.51706 36 1PZ 1.59994 37 13 O 1S 1.85157 38 1PX 1.64602 39 1PY 1.45245 40 1PZ 1.55569 41 14 O 1S 1.84866 42 1PX 1.56850 43 1PY 1.41609 44 1PZ 1.57790 45 15 C 1S 1.10657 46 1PX 1.08363 47 1PY 0.87184 48 1PZ 1.11778 49 16 H 1S 0.84337 50 17 H 1S 0.84746 51 18 H 1S 0.84620 52 19 C 1S 1.10555 53 1PX 1.02380 54 1PY 0.91951 55 1PZ 1.12917 56 20 H 1S 0.84876 57 21 H 1S 0.84345 58 22 H 1S 0.84796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208425 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.811449 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144551 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829650 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104094 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829280 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.430328 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.505723 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.411151 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179815 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843372 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846198 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.178028 0.000000 0.000000 0.000000 20 H 0.000000 0.848762 0.000000 0.000000 21 H 0.000000 0.000000 0.843447 0.000000 22 H 0.000000 0.000000 0.000000 0.847956 Mulliken charges: 1 1 C -0.208425 2 H 0.188551 3 C -0.144551 4 H 0.170350 5 C -0.104094 6 H 0.170720 7 C -0.215607 8 H 0.185110 9 C 0.614992 10 C 0.615431 11 O -0.490239 12 O -0.430328 13 O -0.505723 14 O -0.411151 15 C -0.179815 16 H 0.156628 17 H 0.152543 18 H 0.153802 19 C -0.178028 20 H 0.151238 21 H 0.156553 22 H 0.152044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019874 3 C 0.025798 5 C 0.066626 7 C -0.030496 9 C 0.614992 10 C 0.615431 11 O -0.490239 12 O -0.430328 13 O -0.505723 14 O -0.411151 15 C 0.283157 19 C 0.281807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0729 Y= 1.4728 Z= 0.1924 Tot= 1.4871 N-N= 4.288346144908D+02 E-N=-7.730152024579D+02 KE=-3.969749664979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189880 -1.008779 2 O -1.182445 -0.975357 3 O -1.148490 -1.098639 4 O -1.124945 -0.930756 5 O -1.123951 -0.920240 6 O -0.982925 -0.923711 7 O -0.967793 -0.911778 8 O -0.889691 -0.876111 9 O -0.879317 -0.864743 10 O -0.778599 -0.707848 11 O -0.769000 -0.715966 12 O -0.695444 -0.645277 13 O -0.669951 -0.574842 14 O -0.650977 -0.597783 15 O -0.631835 -0.520078 16 O -0.617576 -0.489543 17 O -0.611413 -0.514420 18 O -0.596370 -0.527782 19 O -0.582902 -0.515599 20 O -0.547109 -0.506007 21 O -0.543442 -0.487005 22 O -0.526408 -0.462800 23 O -0.520543 -0.458407 24 O -0.511266 -0.456160 25 O -0.485492 -0.413035 26 O -0.479141 -0.399173 27 O -0.474126 -0.410770 28 O -0.456635 -0.428226 29 O -0.420339 -0.306622 30 O -0.418443 -0.284138 31 O -0.416713 -0.287469 32 O -0.404917 -0.266749 33 O -0.387015 -0.362934 34 V 0.009899 -0.251376 35 V 0.011792 -0.263468 36 V 0.021957 -0.210971 37 V 0.040902 -0.206276 38 V 0.045452 -0.199909 39 V 0.084628 -0.221939 40 V 0.092395 -0.215271 41 V 0.102875 -0.196915 42 V 0.110818 -0.177136 43 V 0.122343 -0.154050 44 V 0.127711 -0.111505 45 V 0.134957 -0.165814 46 V 0.159327 -0.118219 47 V 0.168438 -0.071052 48 V 0.179284 -0.257124 49 V 0.185325 -0.245558 50 V 0.190353 -0.233639 51 V 0.192584 -0.248483 52 V 0.193680 -0.250188 53 V 0.194207 -0.227468 54 V 0.194641 -0.233103 55 V 0.208260 -0.266215 56 V 0.208768 -0.253274 57 V 0.209169 -0.269661 58 V 0.210462 -0.226779 Total kinetic energy from orbitals=-3.969749664979D+01 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 -0.000007246 -0.000016854 0.000024067 2 1 0.000002545 -0.000002033 0.000004382 3 6 -0.000044127 -0.000007717 0.000005511 4 1 -0.000005679 0.000000849 0.000002867 5 6 -0.000034861 -0.000028966 -0.000053309 6 1 -0.000003986 -0.000003257 -0.000007843 7 6 0.000003624 -0.000038442 -0.000042968 8 1 0.000004174 -0.000004396 -0.000004384 9 6 -0.000038922 0.000004505 0.000041002 10 6 -0.000002603 -0.000038255 -0.000066651 11 8 -0.000068633 -0.000028891 0.000080895 12 8 -0.000068759 0.000095321 0.000031329 13 8 -0.000160788 -0.000093364 -0.000226484 14 8 0.000226178 0.000006237 0.000077407 15 6 0.000243662 0.000015215 0.000072464 16 1 0.000024196 0.000004584 0.000011040 17 1 0.000017067 0.000002429 0.000007384 18 1 0.000024952 -0.000002538 0.000001356 19 6 -0.000087028 0.000106550 0.000033172 20 1 -0.000009906 0.000007833 0.000002211 21 1 -0.000005680 0.000011262 0.000003511 22 1 -0.000008181 0.000009929 0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243662 RMS 0.000064851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000639037 RMS 0.000224091 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00536 0.00672 0.00692 0.00957 0.00958 Eigenvalues --- 0.00980 0.01015 0.01136 0.01809 0.02002 Eigenvalues --- 0.02079 0.03398 0.03757 0.05178 0.06315 Eigenvalues --- 0.06783 0.07621 0.08633 0.10268 0.10275 Eigenvalues --- 0.10664 0.10918 0.10927 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20004 0.24043 0.24989 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26691 Eigenvalues --- 0.29605 0.31646 0.31800 0.32387 0.32437 Eigenvalues --- 0.34196 0.34238 0.34240 0.34257 0.34269 Eigenvalues --- 0.34282 0.37538 0.37753 0.37891 0.37996 Eigenvalues --- 0.49735 0.50830 0.51055 1.00726 1.01975 RFO step: Lambda=-2.13302183D-04 EMin= 5.36010254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06944704 RMS(Int)= 0.00078308 Iteration 2 RMS(Cart)= 0.00179626 RMS(Int)= 0.00004557 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 R2 2.88796 0.00001 0.00000 -0.00006 -0.00005 2.88790 R3 2.98896 0.00037 0.00000 0.00097 0.00096 2.98992 R4 2.84797 -0.00002 0.00000 -0.00007 -0.00007 2.84791 R5 2.01071 0.00000 0.00000 0.00000 0.00000 2.01071 R6 2.53631 -0.00006 0.00000 0.00011 0.00012 2.53643 R7 2.01224 0.00000 0.00000 0.00000 0.00000 2.01223 R8 2.88638 -0.00004 0.00000 0.00004 0.00003 2.88642 R9 2.10141 0.00000 0.00000 -0.00001 -0.00001 2.10140 R10 2.84511 0.00016 0.00000 0.00051 0.00051 2.84562 R11 2.27858 -0.00005 0.00000 -0.00005 -0.00005 2.27853 R12 2.60133 0.00019 0.00000 0.00038 0.00038 2.60171 R13 2.28349 -0.00002 0.00000 -0.00002 -0.00002 2.28347 R14 2.59037 0.00019 0.00000 0.00038 0.00038 2.59075 R15 2.74726 -0.00002 0.00000 -0.00005 -0.00005 2.74721 R16 2.75043 0.00002 0.00000 0.00005 0.00005 2.75047 R17 2.06857 0.00001 0.00000 0.00004 0.00004 2.06861 R18 2.06898 0.00001 0.00000 0.00002 0.00002 2.06901 R19 2.07001 -0.00002 0.00000 -0.00006 -0.00006 2.06995 R20 2.06930 -0.00001 0.00000 -0.00003 -0.00003 2.06927 R21 2.06879 0.00001 0.00000 0.00003 0.00003 2.06882 R22 2.06928 0.00000 0.00000 0.00000 0.00000 2.06927 A1 2.00236 0.00008 0.00000 -0.00248 -0.00247 1.99989 A2 1.96688 -0.00004 0.00000 -0.00110 -0.00109 1.96579 A3 1.92828 -0.00036 0.00000 -0.00347 -0.00347 1.92481 A4 1.49259 -0.00013 0.00000 -0.00015 -0.00020 1.49239 A5 2.00663 0.00009 0.00000 0.00306 0.00306 2.00969 A6 2.03473 0.00046 0.00000 0.00515 0.00516 2.03989 A7 2.24114 -0.00007 0.00000 -0.00014 -0.00014 2.24100 A8 1.64833 0.00012 0.00000 0.00026 0.00021 1.64854 A9 2.39370 -0.00005 0.00000 -0.00006 -0.00006 2.39364 A10 2.39656 -0.00001 0.00000 -0.00015 -0.00014 2.39643 A11 1.65020 0.00003 0.00000 0.00011 0.00005 1.65025 A12 2.23633 -0.00001 0.00000 -0.00008 -0.00007 2.23626 A13 1.49205 -0.00002 0.00000 -0.00009 -0.00012 1.49193 A14 1.96509 -0.00029 0.00000 -0.00389 -0.00388 1.96121 A15 2.03456 0.00064 0.00000 0.00756 0.00758 2.04214 A16 1.99303 0.00009 0.00000 0.00140 0.00140 1.99443 A17 2.06232 -0.00031 0.00000 -0.00396 -0.00394 2.05838 A18 1.89350 -0.00009 0.00000 -0.00075 -0.00076 1.89274 A19 2.27478 0.00038 0.00000 0.00141 0.00135 2.27613 A20 1.87411 -0.00056 0.00000 -0.00236 -0.00242 1.87169 A21 2.13410 0.00017 0.00000 0.00057 0.00051 2.13461 A22 2.22056 0.00028 0.00000 0.00070 0.00045 2.22101 A23 1.92133 -0.00034 0.00000 -0.00180 -0.00205 1.91928 A24 2.14066 0.00004 0.00000 -0.00031 -0.00056 2.14010 A25 2.03846 0.00040 0.00000 0.00162 0.00162 2.04008 A26 2.03370 0.00035 0.00000 0.00141 0.00141 2.03512 A27 1.79098 -0.00002 0.00000 -0.00013 -0.00013 1.79085 A28 1.92919 -0.00001 0.00000 -0.00008 -0.00008 1.92911 A29 1.88825 0.00003 0.00000 0.00025 0.00025 1.88850 A30 1.95888 -0.00002 0.00000 -0.00020 -0.00020 1.95868 A31 1.95288 0.00001 0.00000 0.00006 0.00006 1.95294 A32 1.93737 0.00001 0.00000 0.00010 0.00010 1.93747 A33 1.89194 0.00001 0.00000 0.00011 0.00011 1.89205 A34 1.79302 -0.00002 0.00000 -0.00013 -0.00013 1.79290 A35 1.92689 0.00000 0.00000 0.00000 0.00000 1.92689 A36 1.95322 0.00000 0.00000 -0.00001 -0.00001 1.95322 A37 1.93581 0.00001 0.00000 0.00010 0.00010 1.93591 A38 1.95709 -0.00001 0.00000 -0.00008 -0.00008 1.95701 D1 -1.17116 0.00004 0.00000 -0.00597 -0.00597 -1.17714 D2 1.97600 -0.00015 0.00000 -0.01568 -0.01569 1.96031 D3 3.14063 0.00013 0.00000 -0.00441 -0.00440 3.13623 D4 0.00461 -0.00006 0.00000 -0.01412 -0.01412 -0.00951 D5 1.09338 -0.00032 0.00000 -0.01053 -0.01053 1.08285 D6 -2.04264 -0.00051 0.00000 -0.02025 -0.02025 -2.06289 D7 -2.01051 0.00002 0.00000 0.01529 0.01530 -1.99520 D8 -0.01461 0.00009 0.00000 0.01638 0.01638 0.00177 D9 2.18992 0.00026 0.00000 0.01839 0.01839 2.20831 D10 -0.00405 0.00005 0.00000 0.01241 0.01241 0.00836 D11 1.99184 0.00011 0.00000 0.01350 0.01349 2.00533 D12 -2.08681 0.00028 0.00000 0.01550 0.01550 -2.07131 D13 2.01601 0.00015 0.00000 0.01657 0.01658 2.03259 D14 -2.27129 0.00022 0.00000 0.01766 0.01766 -2.25363 D15 -0.06675 0.00039 0.00000 0.01967 0.01967 -0.04708 D16 2.92361 -0.00005 0.00000 0.00319 0.00319 2.92680 D17 -0.19687 0.00015 0.00000 0.02408 0.02408 -0.17279 D18 0.62328 0.00009 0.00000 0.00726 0.00725 0.63054 D19 -2.49719 0.00030 0.00000 0.02815 0.02814 -2.46905 D20 -1.08459 -0.00004 0.00000 0.00294 0.00295 -1.08164 D21 2.07812 0.00017 0.00000 0.02383 0.02384 2.10196 D22 3.12213 0.00025 0.00000 0.00506 0.00506 3.12719 D23 -0.00477 0.00006 0.00000 0.01462 0.01463 0.00986 D24 -0.01305 0.00003 0.00000 -0.00613 -0.00613 -0.01918 D25 -3.13995 -0.00016 0.00000 0.00343 0.00343 -3.13652 D26 0.00461 -0.00006 0.00000 -0.01413 -0.01413 -0.00952 D27 -1.96356 0.00027 0.00000 -0.00995 -0.00994 -1.97351 D28 2.06099 0.00061 0.00000 -0.00625 -0.00625 2.05474 D29 -3.12432 -0.00022 0.00000 -0.00589 -0.00589 -3.13020 D30 1.19069 0.00010 0.00000 -0.00171 -0.00170 1.18899 D31 -1.06794 0.00045 0.00000 0.00199 0.00199 -1.06594 D32 -1.27533 0.00016 0.00000 0.02498 0.02496 -1.25037 D33 1.90418 0.00059 0.00000 0.06649 0.06647 1.97065 D34 -3.01492 -0.00004 0.00000 0.02272 0.02274 -2.99218 D35 0.16459 0.00039 0.00000 0.06423 0.06425 0.22884 D36 0.96440 0.00020 0.00000 0.02512 0.02512 0.98952 D37 -2.13927 0.00063 0.00000 0.06663 0.06663 -2.07264 D38 -3.08666 -0.00024 0.00000 -0.01680 -0.01679 -3.10345 D39 0.07397 -0.00006 0.00000 0.00202 0.00201 0.07598 D40 -3.07301 -0.00059 0.00000 -0.03798 -0.03796 -3.11097 D41 0.10445 -0.00018 0.00000 0.00125 0.00123 0.10568 D42 1.30992 0.00001 0.00000 0.00005 0.00005 1.30997 D43 -2.90369 0.00000 0.00000 0.00002 0.00002 -2.90366 D44 -0.81372 -0.00001 0.00000 -0.00014 -0.00014 -0.81387 D45 -2.89613 0.00003 0.00000 0.00122 0.00122 -2.89491 D46 -0.80414 -0.00001 0.00000 0.00088 0.00088 -0.80325 D47 1.32048 0.00001 0.00000 0.00112 0.00112 1.32160 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.283910 0.001800 NO RMS Displacement 0.068503 0.001200 NO Predicted change in Energy=-1.089296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413448 1.403159 0.237696 2 1 0 -0.870547 2.045895 1.020945 3 6 0 0.311994 2.167913 -0.868794 4 1 0 -0.102627 2.806387 -1.612156 5 6 0 1.530903 1.730580 -0.515877 6 1 0 2.533227 1.848132 -0.855565 7 6 0 1.022190 0.876443 0.643731 8 1 0 1.336278 1.235600 1.648183 9 6 0 -1.406549 0.374970 -0.239553 10 6 0 1.249008 -0.610721 0.577076 11 8 0 -1.372055 -0.361068 -1.193957 12 8 0 -2.487061 0.425196 0.612184 13 8 0 0.799159 -1.453182 1.317368 14 8 0 2.149134 -0.903003 -0.414837 15 6 0 2.445357 -2.311402 -0.631883 16 1 0 3.344059 -2.273178 -1.255704 17 1 0 2.624781 -2.817511 0.322268 18 1 0 1.598976 -2.761340 -1.162011 19 6 0 -3.560216 -0.525008 0.369541 20 1 0 -3.231704 -1.512201 0.710975 21 1 0 -4.375376 -0.130389 0.984616 22 1 0 -3.818812 -0.545326 -0.694304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111543 0.000000 3 C 1.528213 2.232578 0.000000 4 H 2.342565 2.846273 1.064024 0.000000 5 C 2.110824 2.868486 1.342219 2.242233 0.000000 6 H 3.174290 3.891796 2.244173 2.904894 1.064828 7 C 1.582198 2.256626 2.111872 3.174732 1.527426 8 H 2.253684 2.433122 2.872898 3.894565 2.228462 9 C 1.507047 2.160589 2.562027 3.081565 3.246946 10 C 2.633373 3.427410 3.269456 4.277416 2.599173 11 O 2.465979 3.309195 3.055731 3.437893 3.641696 12 O 2.323042 2.325268 3.614563 4.037733 4.372710 13 O 3.285543 3.888357 4.257813 5.247787 3.746009 14 O 3.508706 4.458245 3.607172 4.501509 2.707061 15 C 4.767274 5.719536 4.967054 5.800425 4.145757 16 H 5.464848 6.449839 5.391327 6.148877 4.457012 17 H 5.201159 6.029775 5.623351 6.542858 4.752283 18 H 4.832400 5.828667 5.102925 5.839322 4.538664 19 C 3.692879 3.777325 4.876403 5.194250 5.638362 20 H 4.082387 4.281494 5.347588 5.817066 5.890944 21 H 4.313529 4.125695 5.539744 5.798644 6.371721 22 H 4.032582 4.283547 4.945267 5.087874 5.816445 6 7 8 9 10 6 H 0.000000 7 C 2.339936 0.000000 8 H 2.841943 1.112011 0.000000 9 C 4.251060 2.632573 3.439089 0.000000 10 C 3.122121 1.505837 2.136302 2.947957 0.000000 11 O 4.499589 3.262045 4.238180 1.205747 3.173146 12 O 5.420547 3.538285 4.043262 1.376766 3.877186 13 O 4.315937 2.435300 2.761790 3.260566 1.208362 14 O 2.812563 2.357329 3.080651 3.782436 1.370966 15 C 4.166470 3.716847 4.360044 4.712504 2.405234 16 H 4.219332 4.349603 4.977476 5.532949 3.242235 17 H 4.812889 4.039423 4.454885 5.172930 2.612969 18 H 4.713170 4.102055 4.893029 4.440783 2.787843 19 C 6.653023 4.799759 5.358201 2.412309 4.814462 20 H 6.854218 4.879114 5.412506 2.792151 4.572458 21 H 7.418195 5.501240 5.910097 3.250833 5.659550 22 H 6.789922 5.219872 5.935814 2.621594 5.225273 11 12 13 14 15 11 O 0.000000 12 O 2.263536 0.000000 13 O 3.494801 3.850303 0.000000 14 O 3.646847 4.930841 2.263994 0.000000 15 C 4.323467 5.776281 2.691857 1.455487 0.000000 16 H 5.089372 6.691203 3.710743 2.003068 1.094659 17 H 4.930289 6.060539 2.486869 2.105922 1.094872 18 H 3.819601 5.476996 2.915186 2.077104 1.095373 19 C 2.694336 1.453762 4.556756 5.775362 6.345152 20 H 2.900373 2.077922 4.076647 5.531003 5.888210 21 H 3.717436 2.003276 5.351291 6.717488 7.341137 22 H 2.504042 2.102946 5.118269 5.985183 6.508666 16 17 18 19 20 16 H 0.000000 17 H 1.817596 0.000000 18 H 1.814495 1.805136 0.000000 19 C 7.305239 6.596362 5.827872 0.000000 20 H 6.905618 6.012765 5.329531 1.095010 0.000000 21 H 8.318669 7.527386 6.871885 1.094774 1.814461 22 H 7.389679 6.907687 5.872129 1.095012 1.803982 21 22 21 H 0.000000 22 H 1.816786 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742574 1.240849 0.395057 2 1 0 -1.387669 1.636628 1.209145 3 6 0 -0.152446 2.309078 -0.524764 4 1 0 -0.659897 2.942274 -1.213025 5 6 0 1.111026 2.110985 -0.117398 6 1 0 2.075721 2.502844 -0.340268 7 6 0 0.748922 0.997816 0.863807 8 1 0 0.904977 1.261957 1.932660 9 6 0 -1.430335 0.099084 -0.308183 10 6 0 1.327160 -0.371395 0.622045 11 8 0 -1.161901 -0.456238 -1.344228 12 8 0 -2.542793 -0.226862 0.434570 13 8 0 1.045546 -1.396298 1.196855 14 8 0 2.331210 -0.297912 -0.308563 15 6 0 2.967358 -1.552771 -0.681508 16 1 0 3.868284 -1.217558 -1.205189 17 1 0 3.202146 -2.143949 0.209631 18 1 0 2.287367 -2.096939 -1.345839 19 6 0 -3.341388 -1.347380 -0.034588 20 1 0 -2.809197 -2.274528 0.202512 21 1 0 -4.263901 -1.245911 0.546103 22 1 0 -3.520657 -1.263939 -1.111598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3692274 0.7079234 0.5641996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7539172009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004830 0.001601 -0.005646 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206911611638 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9948 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 0.000493524 -0.001464010 -0.000234626 2 1 0.000092780 0.000178629 0.000185917 3 6 0.000087186 0.000795876 0.000710753 4 1 -0.000027094 -0.000071335 -0.000077771 5 6 -0.000416850 -0.000818719 -0.000790222 6 1 0.000044500 0.000039927 0.000055805 7 6 -0.001085574 0.000650904 -0.000506866 8 1 0.000273617 -0.000218673 0.000047671 9 6 -0.000589545 0.001036130 -0.001111001 10 6 0.002056526 0.000449584 0.002585653 11 8 0.000413648 -0.000337120 0.000647101 12 8 -0.000027930 -0.000235542 0.000242133 13 8 -0.001114040 -0.000140917 -0.001213299 14 8 -0.000268976 -0.000027019 -0.000628286 15 6 -0.000107875 0.000122857 -0.000077809 16 1 0.000024236 0.000020490 0.000027064 17 1 -0.000025640 0.000028857 0.000030837 18 1 0.000066313 -0.000069836 0.000058377 19 6 0.000095617 0.000044201 0.000080572 20 1 -0.000022741 -0.000006714 -0.000030140 21 1 0.000003146 0.000010023 -0.000006937 22 1 0.000035171 0.000012408 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585653 RMS 0.000615412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000825594 RMS 0.000221365 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.25D-05 DEPred=-1.09D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5245D-01 Trust test= 7.57D-01 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Eigenvalues --- 0.00302 0.00573 0.00674 0.00958 0.00975 Eigenvalues --- 0.00980 0.01135 0.01792 0.01936 0.02020 Eigenvalues --- 0.02856 0.03428 0.03753 0.05073 0.06222 Eigenvalues --- 0.06945 0.07595 0.08805 0.10267 0.10275 Eigenvalues --- 0.10474 0.10919 0.10935 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.20034 0.24247 0.24715 0.24964 Eigenvalues --- 0.24988 0.25000 0.25000 0.25240 0.26697 Eigenvalues --- 0.29607 0.31658 0.31896 0.32388 0.32460 Eigenvalues --- 0.34196 0.34238 0.34240 0.34257 0.34269 Eigenvalues --- 0.34282 0.37546 0.37759 0.37892 0.37996 Eigenvalues --- 0.49721 0.50813 0.51066 1.00743 1.01998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99006109D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82075 0.17925 Iteration 1 RMS(Cart)= 0.05887535 RMS(Int)= 0.00111878 Iteration 2 RMS(Cart)= 0.00160550 RMS(Int)= 0.00002739 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00002736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10051 0.00020 0.00000 0.00050 0.00050 2.10101 R2 2.88790 -0.00008 0.00001 -0.00036 -0.00034 2.88756 R3 2.98992 -0.00046 -0.00017 -0.00022 -0.00039 2.98954 R4 2.84791 -0.00024 0.00001 -0.00072 -0.00071 2.84720 R5 2.01071 0.00002 0.00000 0.00005 0.00005 2.01076 R6 2.53643 -0.00017 -0.00002 -0.00006 -0.00008 2.53634 R7 2.01223 0.00003 0.00000 0.00006 0.00006 2.01229 R8 2.88642 -0.00001 -0.00001 0.00008 0.00007 2.88648 R9 2.10140 0.00005 0.00000 0.00011 0.00011 2.10151 R10 2.84562 -0.00032 -0.00009 -0.00012 -0.00021 2.84541 R11 2.27853 -0.00029 0.00001 -0.00030 -0.00030 2.27824 R12 2.60171 0.00011 -0.00007 0.00070 0.00063 2.60235 R13 2.28347 -0.00023 0.00000 -0.00022 -0.00021 2.28326 R14 2.59075 0.00021 -0.00007 0.00086 0.00079 2.59154 R15 2.74721 -0.00013 0.00001 -0.00035 -0.00034 2.74687 R16 2.75047 -0.00011 -0.00001 -0.00018 -0.00019 2.75028 R17 2.06861 0.00001 -0.00001 0.00006 0.00006 2.06866 R18 2.06901 0.00001 0.00000 0.00006 0.00005 2.06906 R19 2.06995 -0.00005 0.00001 -0.00020 -0.00019 2.06976 R20 2.06927 -0.00001 0.00001 -0.00006 -0.00006 2.06921 R21 2.06882 0.00000 -0.00001 0.00003 0.00003 2.06885 R22 2.06927 -0.00001 0.00000 -0.00004 -0.00004 2.06924 A1 1.99989 -0.00015 0.00044 -0.00538 -0.00494 1.99495 A2 1.96579 -0.00018 0.00020 -0.00282 -0.00263 1.96316 A3 1.92481 0.00008 0.00062 -0.00416 -0.00352 1.92129 A4 1.49239 0.00008 0.00004 0.00019 0.00021 1.49260 A5 2.00969 0.00005 -0.00055 0.00530 0.00473 2.01442 A6 2.03989 0.00010 -0.00093 0.00800 0.00706 2.04695 A7 2.24100 0.00002 0.00003 -0.00007 -0.00006 2.24094 A8 1.64854 -0.00006 -0.00004 -0.00006 -0.00007 1.64846 A9 2.39364 0.00004 0.00001 0.00013 0.00013 2.39378 A10 2.39643 0.00005 0.00002 0.00013 0.00016 2.39658 A11 1.65025 -0.00004 -0.00001 -0.00001 -0.00002 1.65023 A12 2.23626 -0.00001 0.00001 -0.00011 -0.00010 2.23616 A13 1.49193 0.00002 0.00002 -0.00015 -0.00011 1.49182 A14 1.96121 0.00015 0.00070 -0.00399 -0.00330 1.95791 A15 2.04214 0.00002 -0.00136 0.01093 0.00958 2.05173 A16 1.99443 0.00021 -0.00025 0.00416 0.00390 1.99833 A17 2.05838 -0.00020 0.00071 -0.00740 -0.00669 2.05169 A18 1.89274 -0.00014 0.00014 -0.00253 -0.00240 1.89034 A19 2.27613 -0.00007 -0.00024 0.00209 0.00178 2.27791 A20 1.87169 -0.00003 0.00043 -0.00296 -0.00259 1.86909 A21 2.13461 0.00012 -0.00009 0.00157 0.00142 2.13603 A22 2.22101 0.00042 -0.00008 0.00350 0.00328 2.22429 A23 1.91928 -0.00037 0.00037 -0.00246 -0.00224 1.91704 A24 2.14010 0.00002 0.00010 0.00095 0.00091 2.14100 A25 2.04008 -0.00003 -0.00029 0.00215 0.00186 2.04194 A26 2.03512 -0.00010 -0.00025 0.00164 0.00138 2.03650 A27 1.79085 -0.00003 0.00002 -0.00034 -0.00031 1.79054 A28 1.92911 -0.00011 0.00001 -0.00075 -0.00073 1.92838 A29 1.88850 0.00017 -0.00004 0.00128 0.00123 1.88973 A30 1.95868 0.00001 0.00004 -0.00035 -0.00032 1.95836 A31 1.95294 0.00002 -0.00001 0.00033 0.00032 1.95325 A32 1.93747 -0.00005 -0.00002 -0.00013 -0.00015 1.93732 A33 1.89205 0.00006 -0.00002 0.00047 0.00045 1.89250 A34 1.79290 0.00000 0.00002 -0.00017 -0.00015 1.79274 A35 1.92689 -0.00007 0.00000 -0.00038 -0.00038 1.92651 A36 1.95322 0.00001 0.00000 0.00012 0.00013 1.95334 A37 1.93591 -0.00001 -0.00002 0.00002 0.00001 1.93592 A38 1.95701 0.00001 0.00001 -0.00007 -0.00006 1.95695 D1 -1.17714 -0.00008 0.00107 -0.00445 -0.00337 -1.18051 D2 1.96031 0.00011 0.00281 -0.00520 -0.00239 1.95792 D3 3.13623 0.00009 0.00079 -0.00084 -0.00005 3.13618 D4 -0.00951 0.00029 0.00253 -0.00159 0.00094 -0.00858 D5 1.08285 -0.00006 0.00189 -0.01069 -0.00881 1.07404 D6 -2.06289 0.00013 0.00363 -0.01145 -0.00782 -2.07071 D7 -1.99520 -0.00011 -0.00274 0.00747 0.00473 -1.99047 D8 0.00177 0.00014 -0.00294 0.01153 0.00859 0.01035 D9 2.20831 0.00010 -0.00330 0.01386 0.01056 2.21887 D10 0.00836 -0.00025 -0.00222 0.00140 -0.00082 0.00754 D11 2.00533 0.00000 -0.00242 0.00545 0.00303 2.00836 D12 -2.07131 -0.00005 -0.00278 0.00779 0.00501 -2.06630 D13 2.03259 -0.00015 -0.00297 0.00878 0.00581 2.03840 D14 -2.25363 0.00010 -0.00316 0.01283 0.00967 -2.24396 D15 -0.04708 0.00006 -0.00353 0.01517 0.01164 -0.03544 D16 2.92680 0.00037 -0.00057 0.03956 0.03899 2.96579 D17 -0.17279 -0.00019 -0.00432 0.02026 0.01594 -0.15685 D18 0.63054 0.00046 -0.00130 0.04640 0.04512 0.67566 D19 -2.46905 -0.00010 -0.00504 0.02710 0.02207 -2.44698 D20 -1.08164 0.00029 -0.00053 0.03873 0.03819 -1.04345 D21 2.10196 -0.00028 -0.00427 0.01943 0.01514 2.11710 D22 3.12719 -0.00005 -0.00091 0.00210 0.00119 3.12838 D23 0.00986 -0.00030 -0.00262 0.00165 -0.00097 0.00889 D24 -0.01918 0.00017 0.00110 0.00123 0.00233 -0.01685 D25 -3.13652 -0.00007 -0.00062 0.00078 0.00016 -3.13635 D26 -0.00952 0.00029 0.00253 -0.00159 0.00094 -0.00858 D27 -1.97351 0.00010 0.00178 0.00245 0.00423 -1.96928 D28 2.05474 0.00029 0.00112 0.00943 0.01055 2.06529 D29 -3.13020 0.00007 0.00106 -0.00199 -0.00093 -3.13113 D30 1.18899 -0.00012 0.00030 0.00206 0.00236 1.19135 D31 -1.06594 0.00008 -0.00036 0.00904 0.00868 -1.05726 D32 -1.25037 0.00073 -0.00447 0.10691 0.10244 -1.14793 D33 1.97065 -0.00034 -0.01191 0.07878 0.06685 2.03750 D34 -2.99218 0.00081 -0.00408 0.10477 0.10072 -2.89146 D35 0.22884 -0.00026 -0.01152 0.07664 0.06513 0.29397 D36 0.98952 0.00083 -0.00450 0.10809 0.10359 1.09311 D37 -2.07264 -0.00024 -0.01194 0.07995 0.06799 -2.00464 D38 -3.10345 0.00025 0.00301 -0.00156 0.00144 -3.10201 D39 0.07598 -0.00025 -0.00036 -0.01898 -0.01933 0.05665 D40 -3.11097 0.00040 0.00680 -0.01649 -0.00971 -3.12067 D41 0.10568 -0.00063 -0.00022 -0.04322 -0.04342 0.06227 D42 1.30997 -0.00002 -0.00001 0.00012 0.00011 1.31008 D43 -2.90366 0.00002 0.00000 0.00038 0.00038 -2.90328 D44 -0.81387 0.00000 0.00003 0.00002 0.00005 -0.81382 D45 -2.89491 0.00006 -0.00022 0.00313 0.00291 -2.89200 D46 -0.80325 0.00000 -0.00016 0.00218 0.00202 -0.80123 D47 1.32160 -0.00002 -0.00020 0.00237 0.00217 1.32377 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.238146 0.001800 NO RMS Displacement 0.058568 0.001200 NO Predicted change in Energy=-1.331425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422970 1.386227 0.236984 2 1 0 -0.865696 2.028866 1.028895 3 6 0 0.296698 2.156864 -0.868944 4 1 0 -0.121165 2.803633 -1.603303 5 6 0 1.516193 1.709687 -0.530860 6 1 0 2.516288 1.825359 -0.877778 7 6 0 1.013159 0.849082 0.626488 8 1 0 1.332915 1.197404 1.633030 9 6 0 -1.434799 0.373808 -0.233415 10 6 0 1.247573 -0.635960 0.543341 11 8 0 -1.407500 -0.383296 -1.171231 12 8 0 -2.511751 0.450668 0.621381 13 8 0 0.732701 -1.499550 1.213404 14 8 0 2.207110 -0.903615 -0.399181 15 6 0 2.532077 -2.304749 -0.621371 16 1 0 3.466493 -2.245935 -1.188602 17 1 0 2.659803 -2.824647 0.333719 18 1 0 1.724998 -2.755513 -1.208784 19 6 0 -3.604396 -0.479988 0.391378 20 1 0 -3.294450 -1.470725 0.739735 21 1 0 -4.408918 -0.063807 1.006276 22 1 0 -3.867692 -0.503865 -0.671219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111807 0.000000 3 C 1.528032 2.229201 0.000000 4 H 2.342388 2.843072 1.064050 0.000000 5 C 2.110584 2.864979 1.342176 2.242274 0.000000 6 H 3.174078 3.887754 2.244227 2.905094 1.064858 7 C 1.581994 2.254754 2.111854 3.174733 1.527461 8 H 2.251162 2.426973 2.873010 3.894634 2.231242 9 C 1.506673 2.157898 2.565398 3.083225 3.252906 10 C 2.640798 3.435545 3.270869 4.279291 2.593863 11 O 2.466491 3.309476 3.073773 3.463793 3.652209 12 O 2.320784 2.316522 3.608263 4.024993 4.374599 13 O 3.258326 3.877969 4.230324 5.213475 3.735709 14 O 3.544772 4.481182 3.638253 4.540316 2.706299 15 C 4.805454 5.748779 4.996420 5.839474 4.141970 16 H 5.509339 6.477583 5.434558 6.208173 4.459063 17 H 5.219608 6.038958 5.643237 6.569885 4.755579 18 H 4.884467 5.882957 5.127083 5.870951 4.521193 19 C 3.691621 3.768455 4.874416 5.185925 5.644965 20 H 4.081707 4.269614 5.351972 5.816331 5.905228 21 H 4.310706 4.115120 5.530882 5.780738 6.372990 22 H 4.032789 4.279848 4.945778 5.083777 5.822863 6 7 8 9 10 6 H 0.000000 7 C 2.339942 0.000000 8 H 2.845849 1.112070 0.000000 9 C 4.258320 2.637767 3.438338 0.000000 10 C 3.112444 1.505727 2.134462 2.969529 0.000000 11 O 4.512248 3.257321 4.227572 1.205591 3.170649 12 O 5.423876 3.547358 4.045059 1.377102 3.913997 13 O 4.313843 2.437048 2.794621 3.209488 1.208249 14 O 2.787820 2.355730 3.050964 3.863002 1.371386 15 C 4.138090 3.716304 4.334212 4.802216 2.406525 16 H 4.192247 4.346554 4.936634 5.638980 3.242723 17 H 4.807378 4.036513 4.430095 5.226616 2.613175 18 H 4.660482 4.107072 4.884178 4.552835 2.791125 19 C 6.662443 4.810771 5.360260 2.413811 4.856854 20 H 6.873514 4.893856 5.415662 2.794213 4.622270 21 H 7.421394 5.511490 5.912031 3.251727 5.704171 22 H 6.798761 5.228501 5.937188 2.623157 5.259140 11 12 13 14 15 11 O 0.000000 12 O 2.264580 0.000000 13 O 3.393077 3.831490 0.000000 14 O 3.732586 5.014308 2.264829 0.000000 15 C 4.417533 5.880218 2.693046 1.455386 0.000000 16 H 5.217809 6.803463 3.714881 2.002761 1.094688 17 H 4.976748 6.128247 2.498689 2.105336 1.094900 18 H 3.929550 5.619532 2.903290 2.077839 1.095271 19 C 2.697675 1.453580 4.530524 5.880310 6.481644 20 H 2.897391 2.078070 4.055014 5.646761 6.041244 21 H 3.721844 2.003015 5.342332 6.815601 7.473183 22 H 2.513383 2.102504 5.070189 6.094016 6.648512 16 17 18 19 20 16 H 0.000000 17 H 1.817448 0.000000 18 H 1.814629 1.804981 0.000000 19 C 7.457370 6.688867 6.011736 0.000000 20 H 7.073173 6.119729 5.535546 1.094979 0.000000 21 H 8.461753 7.618490 7.055260 1.094789 1.814526 22 H 7.555975 7.000295 6.052857 1.094992 1.803945 21 22 21 H 0.000000 22 H 1.816747 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752124 1.224299 0.395787 2 1 0 -1.392290 1.616529 1.215823 3 6 0 -0.167683 2.302140 -0.516117 4 1 0 -0.678962 2.940127 -1.197123 5 6 0 1.097640 2.102770 -0.115312 6 1 0 2.060724 2.499113 -0.337358 7 6 0 0.741147 0.980735 0.857872 8 1 0 0.895490 1.233668 1.929740 9 6 0 -1.450737 0.090357 -0.308613 10 6 0 1.336538 -0.378426 0.602127 11 8 0 -1.174281 -0.485449 -1.331095 12 8 0 -2.570428 -0.217409 0.431645 13 8 0 1.003118 -1.430713 1.093441 14 8 0 2.395373 -0.267532 -0.262321 15 6 0 3.067484 -1.503632 -0.634441 16 1 0 3.996216 -1.143037 -1.088060 17 1 0 3.251830 -2.121090 0.250752 18 1 0 2.437768 -2.032623 -1.357798 19 6 0 -3.383859 -1.328713 -0.033359 20 1 0 -2.866133 -2.262361 0.210040 21 1 0 -4.306338 -1.210392 0.544218 22 1 0 -3.558991 -1.248291 -1.111259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4058248 0.6940520 0.5535298 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2445990902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002832 0.002830 -0.002213 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207019412830 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9948 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 0.000226904 -0.000758935 -0.000334321 2 1 0.000079714 0.000253615 0.000449070 3 6 0.000024057 0.000398519 0.000359592 4 1 0.000007494 -0.000051391 -0.000050188 5 6 -0.000393538 -0.000212826 -0.000509405 6 1 0.000076313 -0.000014085 0.000050795 7 6 -0.000017277 0.000466176 -0.000030750 8 1 0.000453531 0.000080366 -0.000093959 9 6 0.000786677 -0.001259919 0.000069661 10 6 -0.002214385 -0.000433018 0.000173651 11 8 -0.000115234 0.000708765 0.000067683 12 8 -0.000357517 0.000318214 -0.000177358 13 8 0.000685916 0.000215652 -0.000173125 14 8 0.000761976 0.000204254 0.000189947 15 6 -0.000149817 0.000166572 0.000016381 16 1 0.000007088 0.000004683 0.000013843 17 1 -0.000079208 -0.000021712 -0.000055201 18 1 -0.000039839 -0.000046108 0.000110116 19 6 0.000149148 0.000076208 -0.000049154 20 1 0.000052752 -0.000040279 -0.000051151 21 1 0.000013346 -0.000012715 -0.000015038 22 1 0.000041900 -0.000042033 0.000038913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214385 RMS 0.000420157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000912460 RMS 0.000246566 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-04 DEPred=-1.33D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.6092D-01 6.9884D-01 Trust test= 8.10D-01 RLast= 2.33D-01 DXMaxT set to 6.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00673 0.00742 0.00958 0.00980 Eigenvalues --- 0.00992 0.01136 0.01823 0.02014 0.02094 Eigenvalues --- 0.03076 0.03563 0.03751 0.05258 0.06356 Eigenvalues --- 0.06964 0.07720 0.08974 0.10269 0.10276 Eigenvalues --- 0.10892 0.10919 0.11041 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16018 0.20106 0.24374 0.24675 0.24991 Eigenvalues --- 0.24999 0.25000 0.25010 0.26432 0.26778 Eigenvalues --- 0.29608 0.31658 0.31934 0.32389 0.32575 Eigenvalues --- 0.34196 0.34239 0.34241 0.34259 0.34269 Eigenvalues --- 0.34282 0.37557 0.37768 0.37893 0.37996 Eigenvalues --- 0.49727 0.50802 0.51073 1.00829 1.02067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.03576811D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86257 0.30950 -0.17208 Iteration 1 RMS(Cart)= 0.03759130 RMS(Int)= 0.00036863 Iteration 2 RMS(Cart)= 0.00061331 RMS(Int)= 0.00002759 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10101 0.00043 -0.00007 0.00132 0.00125 2.10226 R2 2.88756 -0.00007 0.00004 -0.00024 -0.00020 2.88736 R3 2.98954 -0.00091 0.00022 -0.00282 -0.00263 2.98691 R4 2.84720 -0.00018 0.00009 -0.00084 -0.00075 2.84645 R5 2.01076 0.00000 -0.00001 0.00003 0.00002 2.01079 R6 2.53634 -0.00013 0.00003 -0.00036 -0.00031 2.53604 R7 2.01229 0.00005 -0.00001 0.00014 0.00013 2.01242 R8 2.88648 0.00013 0.00000 0.00021 0.00020 2.88669 R9 2.10151 0.00007 -0.00002 0.00023 0.00022 2.10172 R10 2.84541 -0.00026 0.00012 -0.00081 -0.00070 2.84472 R11 2.27824 -0.00050 0.00003 -0.00054 -0.00051 2.27772 R12 2.60235 -0.00006 -0.00002 0.00024 0.00022 2.60256 R13 2.28326 -0.00054 0.00003 -0.00053 -0.00051 2.28275 R14 2.59154 0.00010 -0.00004 0.00058 0.00054 2.59208 R15 2.74687 -0.00017 0.00004 -0.00054 -0.00050 2.74637 R16 2.75028 -0.00017 0.00003 -0.00047 -0.00043 2.74985 R17 2.06866 0.00000 0.00000 0.00003 0.00003 2.06869 R18 2.06906 -0.00005 0.00000 -0.00008 -0.00008 2.06898 R19 2.06976 -0.00001 0.00002 -0.00013 -0.00011 2.06965 R20 2.06921 0.00004 0.00000 0.00005 0.00005 2.06926 R21 2.06885 -0.00002 0.00000 -0.00004 -0.00004 2.06881 R22 2.06924 -0.00005 0.00000 -0.00013 -0.00012 2.06911 A1 1.99495 -0.00017 0.00025 -0.00159 -0.00132 1.99363 A2 1.96316 -0.00018 0.00017 -0.00239 -0.00220 1.96096 A3 1.92129 0.00048 -0.00011 0.00188 0.00175 1.92304 A4 1.49260 0.00024 -0.00006 0.00072 0.00056 1.49316 A5 2.01442 -0.00019 -0.00012 -0.00046 -0.00055 2.01387 A6 2.04695 -0.00030 -0.00008 0.00127 0.00122 2.04816 A7 2.24094 0.00011 -0.00002 0.00025 0.00023 2.24118 A8 1.64846 -0.00018 0.00005 -0.00038 -0.00046 1.64800 A9 2.39378 0.00008 -0.00003 0.00019 0.00016 2.39394 A10 2.39658 0.00011 -0.00005 0.00072 0.00068 2.39727 A11 1.65023 -0.00009 0.00001 -0.00026 -0.00038 1.64985 A12 2.23616 -0.00002 0.00000 -0.00013 -0.00011 2.23605 A13 1.49182 0.00003 -0.00001 0.00031 0.00022 1.49204 A14 1.95791 0.00032 -0.00021 0.00172 0.00153 1.95944 A15 2.05173 -0.00052 -0.00001 0.00044 0.00046 2.05219 A16 1.99833 -0.00003 -0.00029 0.00070 0.00042 1.99875 A17 2.05169 0.00020 0.00024 -0.00095 -0.00067 2.05102 A18 1.89034 0.00000 0.00020 -0.00157 -0.00140 1.88894 A19 2.27791 -0.00036 -0.00001 -0.00040 -0.00047 2.27744 A20 1.86909 0.00044 -0.00006 -0.00016 -0.00028 1.86881 A21 2.13603 -0.00008 -0.00011 0.00030 0.00014 2.13616 A22 2.22429 0.00050 -0.00037 0.00289 0.00252 2.22680 A23 1.91704 -0.00032 -0.00005 -0.00263 -0.00267 1.91437 A24 2.14100 -0.00019 -0.00022 -0.00057 -0.00079 2.14021 A25 2.04194 -0.00062 0.00002 -0.00097 -0.00095 2.04099 A26 2.03650 -0.00063 0.00005 -0.00125 -0.00120 2.03530 A27 1.79054 0.00003 0.00002 0.00007 0.00009 1.79063 A28 1.92838 0.00001 0.00009 -0.00044 -0.00036 1.92802 A29 1.88973 0.00001 -0.00013 0.00069 0.00056 1.89030 A30 1.95836 0.00002 0.00001 0.00003 0.00004 1.95841 A31 1.95325 0.00006 -0.00003 0.00063 0.00060 1.95385 A32 1.93732 -0.00012 0.00004 -0.00089 -0.00085 1.93647 A33 1.89250 -0.00005 -0.00004 -0.00003 -0.00007 1.89243 A34 1.79274 0.00004 0.00000 0.00022 0.00021 1.79296 A35 1.92651 0.00000 0.00005 -0.00029 -0.00024 1.92627 A36 1.95334 0.00004 -0.00002 0.00037 0.00035 1.95369 A37 1.93592 -0.00005 0.00002 -0.00043 -0.00042 1.93550 A38 1.95695 0.00003 -0.00001 0.00019 0.00019 1.95714 D1 -1.18051 -0.00014 -0.00056 0.00436 0.00379 -1.17672 D2 1.95792 0.00009 -0.00237 0.02068 0.01829 1.97621 D3 3.13618 -0.00004 -0.00075 0.00683 0.00609 -3.14092 D4 -0.00858 0.00019 -0.00256 0.02315 0.02059 0.01202 D5 1.07404 0.00021 -0.00060 0.00513 0.00454 1.07859 D6 -2.07071 0.00044 -0.00241 0.02145 0.01904 -2.05167 D7 -1.99047 -0.00007 0.00198 -0.01867 -0.01667 -2.00715 D8 0.01035 -0.00006 0.00164 -0.01761 -0.01597 -0.00562 D9 2.21887 -0.00022 0.00171 -0.01785 -0.01612 2.20275 D10 0.00754 -0.00017 0.00225 -0.02034 -0.01810 -0.01056 D11 2.00836 -0.00016 0.00190 -0.01928 -0.01739 1.99097 D12 -2.06630 -0.00032 0.00198 -0.01952 -0.01754 -2.08384 D13 2.03840 -0.00030 0.00205 -0.02027 -0.01821 2.02019 D14 -2.24396 -0.00029 0.00171 -0.01921 -0.01751 -2.26147 D15 -0.03544 -0.00045 0.00178 -0.01944 -0.01766 -0.05310 D16 2.96579 -0.00017 -0.00481 0.00743 0.00263 2.96842 D17 -0.15685 0.00024 0.00195 0.02384 0.02580 -0.13105 D18 0.67566 -0.00021 -0.00495 0.00832 0.00334 0.67900 D19 -2.44698 0.00020 0.00181 0.02473 0.02651 -2.42047 D20 -1.04345 -0.00023 -0.00474 0.00699 0.00228 -1.04117 D21 2.11710 0.00017 0.00202 0.02340 0.02545 2.14255 D22 3.12838 -0.00023 0.00071 -0.00676 -0.00603 3.12235 D23 0.00889 -0.00020 0.00265 -0.02399 -0.02132 -0.01243 D24 -0.01685 0.00004 -0.00137 0.01205 0.01068 -0.00617 D25 -3.13635 0.00007 0.00057 -0.00518 -0.00461 -3.14096 D26 -0.00858 0.00019 -0.00256 0.02316 0.02060 0.01202 D27 -1.96928 -0.00018 -0.00229 0.02105 0.01878 -1.95050 D28 2.06529 -0.00035 -0.00253 0.02365 0.02112 2.08641 D29 -3.13113 0.00021 -0.00088 0.00830 0.00742 -3.12371 D30 1.19135 -0.00015 -0.00062 0.00619 0.00559 1.19695 D31 -1.05726 -0.00033 -0.00085 0.00878 0.00793 -1.04933 D32 -1.14793 -0.00019 -0.00978 0.05069 0.04086 -1.10707 D33 2.03750 0.00026 0.00225 0.05858 0.06080 2.09830 D34 -2.89146 -0.00004 -0.00993 0.05061 0.04071 -2.85075 D35 0.29397 0.00042 0.00211 0.05850 0.06066 0.35463 D36 1.09311 -0.00018 -0.00991 0.05201 0.04209 1.13520 D37 -2.00464 0.00028 0.00212 0.05990 0.06203 -1.94261 D38 -3.10201 -0.00007 -0.00309 -0.00756 -0.01065 -3.11266 D39 0.05665 0.00030 0.00300 0.00722 0.01023 0.06687 D40 -3.12067 -0.00006 -0.00520 -0.01224 -0.01741 -3.13809 D41 0.06227 0.00034 0.00618 -0.00490 0.00125 0.06351 D42 1.31008 -0.00006 -0.00001 -0.00138 -0.00139 1.30869 D43 -2.90328 -0.00001 -0.00005 -0.00086 -0.00091 -2.90419 D44 -0.81382 0.00004 -0.00003 -0.00065 -0.00069 -0.81450 D45 -2.89200 0.00000 -0.00019 0.00028 0.00009 -2.89191 D46 -0.80123 0.00004 -0.00013 0.00015 0.00003 -0.80121 D47 1.32377 -0.00009 -0.00011 -0.00078 -0.00089 1.32289 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.135589 0.001800 NO RMS Displacement 0.037542 0.001200 NO Predicted change in Energy=-6.287609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426260 1.375865 0.249843 2 1 0 -0.854615 2.005227 1.061017 3 6 0 0.273833 2.166928 -0.854080 4 1 0 -0.156206 2.829579 -1.566953 5 6 0 1.495385 1.694817 -0.560957 6 1 0 2.487122 1.802914 -0.933576 7 6 0 1.015313 0.834628 0.606551 8 1 0 1.359577 1.179665 1.606243 9 6 0 -1.445232 0.371910 -0.221998 10 6 0 1.244248 -0.650488 0.516418 11 8 0 -1.431642 -0.369435 -1.172271 12 8 0 -2.522196 0.456804 0.632207 13 8 0 0.714893 -1.518538 1.168710 14 8 0 2.237954 -0.910482 -0.392663 15 6 0 2.580045 -2.309238 -0.602283 16 1 0 3.533121 -2.244375 -1.136896 17 1 0 2.678207 -2.827309 0.357238 18 1 0 1.796749 -2.766703 -1.216008 19 6 0 -3.627048 -0.456165 0.391554 20 1 0 -3.331030 -1.454616 0.729942 21 1 0 -4.426747 -0.035261 1.009488 22 1 0 -3.888800 -0.465780 -0.671583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112469 0.000000 3 C 1.527926 2.228708 0.000000 4 H 2.342427 2.841401 1.064063 0.000000 5 C 2.109940 2.872220 1.342013 2.242202 0.000000 6 H 3.173429 3.896991 2.244432 2.905580 1.064929 7 C 1.580605 2.252437 2.111459 3.174336 1.527569 8 H 2.251117 2.425174 2.864736 3.884455 2.231721 9 C 1.506274 2.159324 2.564528 3.083931 3.242252 10 C 2.639653 3.428504 3.279909 4.290988 2.593118 11 O 2.465618 3.310522 3.072952 3.466440 3.633500 12 O 2.320307 2.315668 3.598799 4.008027 4.370042 13 O 3.244090 3.858999 4.227160 5.210451 3.731832 14 O 3.569067 4.492052 3.679828 4.593367 2.714280 15 C 4.831560 5.760040 5.041635 5.901280 4.148572 16 H 5.541290 6.491700 5.492044 6.288172 4.472283 17 H 5.226464 6.027399 5.673686 6.613380 4.763588 18 H 4.924566 5.914886 5.176000 5.937640 4.519410 19 C 3.690726 3.767361 4.863034 5.165134 5.636782 20 H 4.084092 4.267641 5.349743 5.805994 5.905898 21 H 4.309551 4.114167 5.515250 5.751772 6.366405 22 H 4.028630 4.279492 4.928689 5.058986 5.802573 6 7 8 9 10 6 H 0.000000 7 C 2.340041 0.000000 8 H 2.847890 1.112184 0.000000 9 C 4.244705 2.637210 3.444108 0.000000 10 C 3.109083 1.505359 2.133185 2.970498 0.000000 11 O 4.486957 3.256004 4.232109 1.205320 3.176641 12 O 5.418206 3.557721 4.066870 1.377217 3.927544 13 O 4.311896 2.437964 2.808444 3.189671 1.207980 14 O 2.777983 2.353442 3.022563 3.903782 1.371669 15 C 4.126521 3.713968 4.305760 4.851394 2.405680 16 H 4.185212 4.342721 4.896240 5.697893 3.242355 17 H 4.810580 4.029535 4.399391 5.251025 2.611537 18 H 4.630094 4.111197 4.871348 4.620539 2.790147 19 C 6.651502 4.823264 5.386820 2.412981 4.876769 20 H 6.872386 4.913915 5.450609 2.792602 4.650311 21 H 7.413229 5.525855 5.942533 3.251427 5.725540 22 H 6.772591 5.232113 5.953271 2.621999 5.271968 11 12 13 14 15 11 O 0.000000 12 O 2.264535 0.000000 13 O 3.377609 3.829955 0.000000 14 O 3.790311 5.057555 2.264362 0.000000 15 C 4.492366 5.933618 2.690802 1.455158 0.000000 16 H 5.307120 6.862431 3.712825 2.002651 1.094702 17 H 5.027066 6.156719 2.495189 2.104851 1.094857 18 H 4.021356 5.697383 2.900897 2.078007 1.095211 19 C 2.696828 1.453314 4.537076 5.934615 6.553594 20 H 2.898915 2.077809 4.070147 5.707006 6.119315 21 H 3.720537 2.002943 5.353683 6.866606 7.540816 22 H 2.509501 2.102055 5.068428 6.149201 6.726745 16 17 18 19 20 16 H 0.000000 17 H 1.817451 0.000000 18 H 1.814959 1.804367 0.000000 19 C 7.536702 6.736448 6.110680 0.000000 20 H 7.157191 6.175283 5.639362 1.095006 0.000000 21 H 8.535025 7.661679 7.151608 1.094770 1.814748 22 H 7.646230 7.054138 6.157605 1.094928 1.803656 21 22 21 H 0.000000 22 H 1.816792 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760821 1.206267 0.414501 2 1 0 -1.389451 1.577720 1.253806 3 6 0 -0.207202 2.307022 -0.489049 4 1 0 -0.739402 2.952953 -1.146137 5 6 0 1.070323 2.099270 -0.134412 6 1 0 2.026386 2.498695 -0.380330 7 6 0 0.742047 0.974616 0.845821 8 1 0 0.917623 1.227851 1.914464 9 6 0 -1.458560 0.076769 -0.297016 10 6 0 1.343364 -0.379143 0.577754 11 8 0 -1.192358 -0.478678 -1.333071 12 8 0 -2.579129 -0.234879 0.440498 13 8 0 1.005481 -1.440935 1.044281 14 8 0 2.431502 -0.246340 -0.246743 15 6 0 3.128635 -1.471337 -0.608507 16 1 0 4.069584 -1.096719 -1.024019 17 1 0 3.286853 -2.097219 0.275774 18 1 0 2.530647 -1.998493 -1.359508 19 6 0 -3.398827 -1.334549 -0.040067 20 1 0 -2.885260 -2.274420 0.187817 21 1 0 -4.319895 -1.220526 0.540582 22 1 0 -3.574808 -1.236668 -1.116319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4237047 0.6857029 0.5474367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8901559067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003118 0.000032 -0.003687 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207055190461 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9948 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 0.000337410 0.000528406 0.001577831 2 1 -0.000171307 0.000027260 0.000243399 3 6 -0.000366087 -0.001122398 -0.001120877 4 1 0.000024077 0.000084689 0.000069729 5 6 0.000182502 0.001288879 0.000746879 6 1 0.000072638 -0.000119522 -0.000008988 7 6 -0.000235976 -0.000854985 -0.001374528 8 1 0.000442039 0.000198035 -0.000213678 9 6 -0.000149646 0.000549099 -0.000955623 10 6 -0.000821850 -0.000172160 0.001414670 11 8 0.000261039 -0.000171520 0.000188584 12 8 -0.000034189 -0.000005026 0.000152337 13 8 0.000046147 -0.000049304 -0.000404652 14 8 0.000532277 0.000076797 -0.000172580 15 6 -0.000143792 0.000076009 -0.000174689 16 1 -0.000007507 -0.000018700 0.000004301 17 1 -0.000032959 -0.000062776 -0.000001931 18 1 -0.000012977 -0.000057798 0.000066867 19 6 0.000083411 -0.000089419 0.000033464 20 1 -0.000006981 -0.000048566 -0.000030146 21 1 0.000011482 -0.000021786 -0.000014969 22 1 -0.000009753 -0.000035213 -0.000025399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577831 RMS 0.000485298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000606828 RMS 0.000221839 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.58D-05 DEPred=-6.29D-05 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.1753D+00 4.7253D-01 Trust test= 5.69D-01 RLast= 1.58D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00117 0.00676 0.00812 0.00959 0.00980 Eigenvalues --- 0.01132 0.01159 0.01864 0.02012 0.02117 Eigenvalues --- 0.03520 0.03720 0.03868 0.05999 0.06921 Eigenvalues --- 0.07266 0.07849 0.09178 0.10269 0.10279 Eigenvalues --- 0.10912 0.10918 0.11138 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16024 0.20216 0.24338 0.24597 0.24988 Eigenvalues --- 0.24991 0.25004 0.25065 0.26199 0.26746 Eigenvalues --- 0.29649 0.31649 0.31941 0.32389 0.32488 Eigenvalues --- 0.34196 0.34239 0.34242 0.34260 0.34269 Eigenvalues --- 0.34282 0.37555 0.37777 0.37893 0.37996 Eigenvalues --- 0.49726 0.50857 0.51162 1.00753 1.02014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.60927300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71823 0.32718 0.00569 -0.05110 Iteration 1 RMS(Cart)= 0.01268875 RMS(Int)= 0.00012820 Iteration 2 RMS(Cart)= 0.00015574 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10226 0.00026 -0.00033 0.00122 0.00089 2.10316 R2 2.88736 0.00006 0.00004 0.00030 0.00034 2.88770 R3 2.98691 -0.00027 0.00077 -0.00203 -0.00125 2.98566 R4 2.84645 -0.00002 0.00018 -0.00046 -0.00028 2.84617 R5 2.01079 0.00000 0.00000 0.00000 0.00000 2.01079 R6 2.53604 0.00015 0.00009 -0.00010 -0.00002 2.53602 R7 2.01242 0.00006 -0.00004 0.00017 0.00014 2.01256 R8 2.88669 0.00022 -0.00005 0.00024 0.00018 2.88687 R9 2.10172 0.00001 -0.00006 0.00014 0.00008 2.10180 R10 2.84472 0.00009 0.00021 -0.00021 0.00000 2.84472 R11 2.27772 -0.00004 0.00013 -0.00033 -0.00020 2.27753 R12 2.60256 0.00002 -0.00001 0.00014 0.00013 2.60269 R13 2.28275 -0.00020 0.00013 -0.00043 -0.00029 2.28246 R14 2.59208 0.00042 -0.00010 0.00079 0.00069 2.59277 R15 2.74637 0.00007 0.00012 -0.00019 -0.00006 2.74630 R16 2.74985 0.00003 0.00012 -0.00021 -0.00009 2.74976 R17 2.06869 -0.00001 0.00000 0.00000 -0.00001 2.06868 R18 2.06898 0.00003 0.00003 -0.00001 0.00001 2.06900 R19 2.06965 0.00000 0.00002 -0.00007 -0.00005 2.06960 R20 2.06926 0.00003 -0.00002 0.00009 0.00007 2.06934 R21 2.06881 -0.00003 0.00001 -0.00007 -0.00005 2.06876 R22 2.06911 0.00003 0.00003 -0.00003 0.00000 2.06912 A1 1.99363 0.00015 0.00002 0.00227 0.00229 1.99592 A2 1.96096 0.00021 0.00044 0.00060 0.00104 1.96201 A3 1.92304 0.00031 -0.00083 0.00301 0.00219 1.92523 A4 1.49316 0.00018 -0.00016 0.00016 0.00001 1.49317 A5 2.01387 -0.00044 0.00053 -0.00478 -0.00427 2.00960 A6 2.04816 -0.00047 0.00024 -0.00203 -0.00180 2.04636 A7 2.24118 0.00008 -0.00008 0.00013 0.00005 2.24122 A8 1.64800 -0.00013 0.00014 -0.00014 0.00003 1.64803 A9 2.39394 0.00006 -0.00004 0.00002 -0.00003 2.39391 A10 2.39727 0.00010 -0.00019 0.00084 0.00065 2.39791 A11 1.64985 -0.00001 0.00011 -0.00054 -0.00041 1.64944 A12 2.23605 -0.00009 0.00002 -0.00031 -0.00029 2.23576 A13 1.49204 -0.00003 -0.00007 0.00053 0.00048 1.49252 A14 1.95944 0.00006 -0.00078 0.00209 0.00131 1.96075 A15 2.05219 -0.00022 0.00069 -0.00185 -0.00116 2.05103 A16 1.99875 -0.00029 0.00013 -0.00327 -0.00315 1.99560 A17 2.05102 0.00044 -0.00032 0.00341 0.00308 2.05411 A18 1.88894 0.00001 0.00025 -0.00073 -0.00048 1.88846 A19 2.27744 -0.00037 0.00028 -0.00102 -0.00074 2.27671 A20 1.86881 0.00047 -0.00016 0.00120 0.00104 1.86985 A21 2.13616 -0.00009 0.00005 0.00003 0.00008 2.13624 A22 2.22680 0.00040 -0.00054 0.00248 0.00196 2.22876 A23 1.91437 -0.00019 0.00055 -0.00191 -0.00135 1.91302 A24 2.14021 -0.00020 0.00024 -0.00089 -0.00064 2.13957 A25 2.04099 -0.00040 0.00043 -0.00159 -0.00116 2.03983 A26 2.03530 -0.00025 0.00047 -0.00136 -0.00089 2.03441 A27 1.79063 0.00004 -0.00005 0.00026 0.00021 1.79085 A28 1.92802 0.00004 0.00006 -0.00004 0.00002 1.92804 A29 1.89030 0.00004 -0.00009 0.00040 0.00031 1.89061 A30 1.95841 -0.00001 -0.00004 0.00005 0.00001 1.95842 A31 1.95385 0.00001 -0.00015 0.00045 0.00030 1.95415 A32 1.93647 -0.00010 0.00024 -0.00100 -0.00076 1.93571 A33 1.89243 0.00003 0.00005 0.00003 0.00008 1.89251 A34 1.79296 0.00002 -0.00007 0.00024 0.00017 1.79313 A35 1.92627 0.00002 0.00005 -0.00005 0.00000 1.92628 A36 1.95369 -0.00001 -0.00009 0.00022 0.00012 1.95382 A37 1.93550 -0.00006 0.00012 -0.00051 -0.00039 1.93511 A38 1.95714 -0.00001 -0.00006 0.00012 0.00006 1.95720 D1 -1.17672 0.00009 -0.00153 0.00049 -0.00104 -1.17776 D2 1.97621 -0.00010 -0.00606 0.00024 -0.00582 1.97039 D3 -3.14092 -0.00023 -0.00194 -0.00048 -0.00243 3.13984 D4 0.01202 -0.00043 -0.00648 -0.00073 -0.00721 0.00481 D5 1.07859 0.00027 -0.00222 0.00251 0.00028 1.07887 D6 -2.05167 0.00008 -0.00676 0.00226 -0.00450 -2.05617 D7 -2.00715 0.00012 0.00569 -0.00195 0.00374 -2.00341 D8 -0.00562 -0.00020 0.00573 -0.00507 0.00065 -0.00497 D9 2.20275 -0.00033 0.00596 -0.00579 0.00017 2.20292 D10 -0.01056 0.00038 0.00570 0.00064 0.00634 -0.00422 D11 1.99097 0.00006 0.00573 -0.00248 0.00325 1.99422 D12 -2.08384 -0.00007 0.00596 -0.00319 0.00277 -2.08108 D13 2.02019 -0.00011 0.00624 -0.00506 0.00118 2.02137 D14 -2.26147 -0.00042 0.00628 -0.00818 -0.00190 -2.26338 D15 -0.05310 -0.00055 0.00651 -0.00890 -0.00239 -0.05549 D16 2.96842 0.00017 0.00119 0.00934 0.01054 2.97895 D17 -0.13105 -0.00024 -0.00531 0.00363 -0.00168 -0.13273 D18 0.67900 0.00006 0.00148 0.00755 0.00904 0.68804 D19 -2.42047 -0.00035 -0.00503 0.00184 -0.00317 -2.42364 D20 -1.04117 0.00035 0.00124 0.01133 0.01256 -1.02861 D21 2.14255 -0.00006 -0.00527 0.00561 0.00034 2.14289 D22 3.12235 -0.00004 0.00201 -0.00065 0.00136 3.12371 D23 -0.01243 0.00044 0.00671 0.00076 0.00746 -0.00497 D24 -0.00617 -0.00027 -0.00322 -0.00094 -0.00416 -0.01033 D25 -3.14096 0.00022 0.00148 0.00047 0.00195 -3.13901 D26 0.01202 -0.00043 -0.00649 -0.00073 -0.00721 0.00481 D27 -1.95050 -0.00045 -0.00561 -0.00295 -0.00856 -1.95906 D28 2.08641 -0.00061 -0.00579 -0.00187 -0.00766 2.07875 D29 -3.12371 -0.00001 -0.00243 0.00048 -0.00196 -3.12568 D30 1.19695 -0.00003 -0.00156 -0.00174 -0.00331 1.19364 D31 -1.04933 -0.00019 -0.00174 -0.00067 -0.00241 -1.05174 D32 -1.10707 0.00025 -0.00559 0.03153 0.02595 -1.08112 D33 2.09830 0.00000 -0.01070 0.03714 0.02645 2.12475 D34 -2.85075 0.00015 -0.00574 0.02987 0.02414 -2.82661 D35 0.35463 -0.00010 -0.01085 0.03548 0.02463 0.37925 D36 1.13520 0.00016 -0.00587 0.03225 0.02638 1.16158 D37 -1.94261 -0.00009 -0.01099 0.03786 0.02687 -1.91574 D38 -3.11266 0.00034 0.00221 0.00742 0.00964 -3.10302 D39 0.06687 -0.00002 -0.00366 0.00231 -0.00135 0.06553 D40 -3.13809 0.00038 0.00253 0.00032 0.00284 -3.13525 D41 0.06351 0.00012 -0.00226 0.00544 0.00318 0.06670 D42 1.30869 -0.00003 0.00040 -0.00161 -0.00121 1.30748 D43 -2.90419 -0.00001 0.00028 -0.00122 -0.00095 -2.90514 D44 -0.81450 0.00001 0.00019 -0.00097 -0.00078 -0.81528 D45 -2.89191 -0.00001 0.00017 -0.00129 -0.00112 -2.89303 D46 -0.80121 0.00001 0.00013 -0.00111 -0.00098 -0.80218 D47 1.32289 -0.00006 0.00041 -0.00211 -0.00170 1.32118 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.055076 0.001800 NO RMS Displacement 0.012700 0.001200 NO Predicted change in Energy=-3.086016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426584 1.380252 0.250615 2 1 0 -0.850845 2.009852 1.064401 3 6 0 0.271828 2.168222 -0.856826 4 1 0 -0.158931 2.830949 -1.569195 5 6 0 1.494130 1.698467 -0.563090 6 1 0 2.485870 1.806637 -0.935884 7 6 0 1.013729 0.833324 0.600743 8 1 0 1.363871 1.173741 1.600026 9 6 0 -1.447957 0.379591 -0.222556 10 6 0 1.235404 -0.652604 0.505926 11 8 0 -1.431928 -0.365799 -1.169488 12 8 0 -2.523570 0.461829 0.633717 13 8 0 0.687871 -1.522976 1.139565 14 8 0 2.248055 -0.911268 -0.382958 15 6 0 2.584066 -2.310729 -0.597310 16 1 0 3.549056 -2.248886 -1.110472 17 1 0 2.657202 -2.837823 0.359536 18 1 0 1.810788 -2.757275 -1.231401 19 6 0 -3.623337 -0.458289 0.397243 20 1 0 -3.320605 -1.454314 0.736966 21 1 0 -4.424442 -0.041007 1.015762 22 1 0 -3.887003 -0.471945 -0.665379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112942 0.000000 3 C 1.528104 2.230827 0.000000 4 H 2.342619 2.844076 1.064063 0.000000 5 C 2.110099 2.871339 1.342003 2.242180 0.000000 6 H 3.173637 3.895652 2.244766 2.906075 1.065001 7 C 1.579943 2.252960 2.111132 3.173998 1.527666 8 H 2.251508 2.427127 2.866648 3.887058 2.229658 9 C 1.506127 2.161146 2.561086 3.079640 3.242109 10 C 2.638161 3.428265 3.277595 4.287824 2.595624 11 O 2.464975 3.312345 3.069496 3.464027 3.631903 12 O 2.321124 2.319455 3.598297 4.007127 4.370758 13 O 3.234343 3.854110 4.217061 5.197221 3.731860 14 O 3.578572 4.497885 3.689618 4.604881 2.722419 15 C 4.838009 5.764314 5.047256 5.908083 4.154851 16 H 5.552380 6.498158 5.505943 6.305896 4.483743 17 H 5.226256 6.025212 5.677150 6.617067 4.773039 18 H 4.931667 5.922879 5.173898 5.934824 4.516696 19 C 3.690659 3.771410 4.862465 5.166050 5.635805 20 H 4.080032 4.267010 5.344952 5.803278 5.900156 21 H 4.311414 4.120556 5.517448 5.755407 6.367733 22 H 4.030407 4.285990 4.929808 5.062066 5.803252 6 7 8 9 10 6 H 0.000000 7 C 2.340035 0.000000 8 H 2.844341 1.112227 0.000000 9 C 4.245032 2.635070 3.443670 0.000000 10 C 3.112932 1.505361 2.132860 2.965897 0.000000 11 O 4.485888 3.248515 4.225740 1.205214 3.162899 12 O 5.419100 3.556906 4.068509 1.377283 3.922777 13 O 4.315856 2.438988 2.818028 3.168106 1.207824 14 O 2.783755 2.352622 3.010194 3.918234 1.372036 15 C 4.132430 3.712999 4.296358 4.861633 2.405285 16 H 4.196202 4.342369 4.882234 5.715543 3.242506 17 H 4.824777 4.029455 4.393650 5.248135 2.611153 18 H 4.623024 4.109070 4.865141 4.634341 2.789088 19 C 6.650529 4.817890 5.383536 2.412151 4.863840 20 H 6.866395 4.902886 5.440208 2.791182 4.631775 21 H 7.414521 5.523622 5.943193 3.251122 5.715579 22 H 6.773376 5.227233 5.950800 2.621097 5.257723 11 12 13 14 15 11 O 0.000000 12 O 2.264552 0.000000 13 O 3.341307 3.809027 0.000000 14 O 3.802426 5.068277 2.264164 0.000000 15 C 4.498706 5.940577 2.689395 1.455109 0.000000 16 H 5.325383 6.875097 3.711603 2.002774 1.094699 17 H 5.016951 6.148437 2.493097 2.104830 1.094865 18 H 4.029665 5.712089 2.899296 2.078172 1.095186 19 C 2.695454 1.453281 4.502345 5.940299 6.553818 20 H 2.895951 2.077867 4.029228 5.706059 6.113827 21 H 3.719670 2.003027 5.324218 6.872844 7.541407 22 H 2.508543 2.102031 5.029111 6.157248 6.727592 16 17 18 19 20 16 H 0.000000 17 H 1.817463 0.000000 18 H 1.815119 1.803880 0.000000 19 C 7.544712 6.716307 6.121073 0.000000 20 H 7.157976 6.147417 5.648307 1.095045 0.000000 21 H 8.542381 7.642152 7.162817 1.094741 1.814833 22 H 7.658369 7.033808 6.165058 1.094930 1.803449 21 22 21 H 0.000000 22 H 1.816805 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761664 1.209412 0.415949 2 1 0 -1.388195 1.581617 1.257116 3 6 0 -0.207694 2.307339 -0.491120 4 1 0 -0.739877 2.952584 -1.148898 5 6 0 1.069426 2.102719 -0.133258 6 1 0 2.025689 2.502660 -0.377869 7 6 0 0.741289 0.973994 0.842483 8 1 0 0.921805 1.224736 1.910936 9 6 0 -1.460670 0.082095 -0.297468 10 6 0 1.337299 -0.381309 0.570385 11 8 0 -1.189299 -0.477394 -1.329879 12 8 0 -2.580486 -0.232434 0.440090 13 8 0 0.983567 -1.446716 1.016054 14 8 0 2.443254 -0.245635 -0.230202 15 6 0 3.136286 -1.471767 -0.595783 16 1 0 4.088462 -1.100258 -0.987839 17 1 0 3.271667 -2.111455 0.282397 18 1 0 2.548201 -1.983402 -1.365081 19 6 0 -3.392384 -1.339000 -0.037779 20 1 0 -2.872938 -2.274805 0.193670 21 1 0 -4.314970 -1.229157 0.541210 22 1 0 -3.567470 -1.245993 -1.114610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4269718 0.6870664 0.5469303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0081780811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 0.000798 0.000044 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207091284819 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9948 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 -0.000041782 0.000665033 0.000856432 2 1 -0.000054682 -0.000162529 -0.000113600 3 6 -0.000161922 -0.000299695 -0.000507580 4 1 0.000021868 0.000060730 0.000047249 5 6 0.000046464 0.000397737 0.000174661 6 1 0.000028958 -0.000058455 0.000029008 7 6 0.000050094 -0.000468863 -0.000644639 8 1 0.000330487 0.000145524 -0.000065593 9 6 0.000055977 -0.000271197 0.000111929 10 6 -0.000518826 -0.000019657 0.001049439 11 8 -0.000001974 0.000067962 -0.000335484 12 8 -0.000039748 0.000151728 -0.000054990 13 8 0.000033311 -0.000016421 -0.000217207 14 8 0.000414697 0.000025010 -0.000175977 15 6 -0.000054397 0.000040242 -0.000176746 16 1 -0.000021933 -0.000017393 0.000006713 17 1 -0.000003696 -0.000055725 0.000020720 18 1 -0.000019923 -0.000031995 0.000034008 19 6 -0.000061890 -0.000056709 0.000015810 20 1 0.000018018 -0.000037604 -0.000014309 21 1 0.000009953 -0.000025942 -0.000013981 22 1 -0.000029053 -0.000031780 -0.000025864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049439 RMS 0.000260563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428528 RMS 0.000127434 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.61D-05 DEPred=-3.09D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 1.1753D+00 2.1244D-01 Trust test= 1.17D+00 RLast= 7.08D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00120 0.00676 0.00814 0.00958 0.00980 Eigenvalues --- 0.01136 0.01650 0.01906 0.01988 0.02048 Eigenvalues --- 0.03462 0.03733 0.03805 0.05196 0.06285 Eigenvalues --- 0.06991 0.07658 0.09192 0.10265 0.10279 Eigenvalues --- 0.10767 0.10917 0.10931 0.15969 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16028 0.19935 0.24300 0.24645 0.24895 Eigenvalues --- 0.24991 0.24996 0.25014 0.25658 0.26729 Eigenvalues --- 0.29620 0.31834 0.31958 0.32385 0.33190 Eigenvalues --- 0.34196 0.34238 0.34244 0.34268 0.34273 Eigenvalues --- 0.34288 0.37566 0.37870 0.37912 0.37996 Eigenvalues --- 0.49726 0.50738 0.51172 1.00671 1.02421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.80321392D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47738 -0.31981 -0.20463 -0.07934 0.12639 Iteration 1 RMS(Cart)= 0.01396962 RMS(Int)= 0.00013452 Iteration 2 RMS(Cart)= 0.00019129 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10316 -0.00015 0.00060 -0.00049 0.00011 2.10326 R2 2.88770 0.00010 0.00015 0.00086 0.00102 2.88872 R3 2.98566 0.00016 -0.00111 0.00114 0.00003 2.98569 R4 2.84617 0.00027 -0.00021 0.00107 0.00086 2.84702 R5 2.01079 0.00000 0.00000 -0.00001 -0.00001 2.01078 R6 2.53602 0.00013 -0.00007 0.00026 0.00019 2.53621 R7 2.01256 0.00001 0.00008 0.00006 0.00014 2.01270 R8 2.88687 0.00013 0.00011 0.00022 0.00033 2.88720 R9 2.10180 0.00009 0.00007 0.00040 0.00047 2.10227 R10 2.84472 0.00002 -0.00016 0.00022 0.00005 2.84477 R11 2.27753 0.00022 -0.00016 0.00023 0.00008 2.27760 R12 2.60269 0.00002 0.00002 0.00024 0.00025 2.60294 R13 2.28246 -0.00012 -0.00021 -0.00023 -0.00044 2.28202 R14 2.59277 0.00043 0.00033 0.00143 0.00176 2.59453 R15 2.74630 0.00015 -0.00009 0.00050 0.00041 2.74672 R16 2.74976 0.00006 -0.00011 0.00019 0.00008 2.74984 R17 2.06868 -0.00002 -0.00001 -0.00008 -0.00009 2.06860 R18 2.06900 0.00004 -0.00001 0.00019 0.00018 2.06918 R19 2.06960 0.00001 -0.00002 -0.00001 -0.00003 2.06957 R20 2.06934 0.00003 0.00005 0.00014 0.00019 2.06952 R21 2.06876 -0.00003 -0.00004 -0.00010 -0.00013 2.06863 R22 2.06912 0.00003 -0.00001 0.00013 0.00011 2.06923 A1 1.99592 0.00006 0.00143 0.00282 0.00425 2.00017 A2 1.96201 0.00008 0.00041 0.00195 0.00236 1.96437 A3 1.92523 0.00014 0.00193 0.00111 0.00305 1.92827 A4 1.49317 0.00007 0.00011 -0.00039 -0.00030 1.49287 A5 2.00960 -0.00024 -0.00273 -0.00563 -0.00836 2.00124 A6 2.04636 -0.00014 -0.00165 -0.00009 -0.00176 2.04460 A7 2.24122 0.00005 0.00008 0.00000 0.00007 2.24130 A8 1.64803 -0.00007 -0.00008 0.00019 0.00009 1.64812 A9 2.39391 0.00002 0.00001 -0.00016 -0.00015 2.39376 A10 2.39791 0.00003 0.00043 0.00059 0.00102 2.39893 A11 1.64944 0.00007 -0.00026 0.00010 -0.00018 1.64926 A12 2.23576 -0.00010 -0.00014 -0.00070 -0.00084 2.23491 A13 1.49252 -0.00007 0.00029 0.00012 0.00039 1.49291 A14 1.96075 0.00010 0.00151 0.00146 0.00298 1.96373 A15 2.05103 -0.00009 -0.00189 0.00096 -0.00093 2.05010 A16 1.99560 -0.00011 -0.00180 -0.00462 -0.00641 1.98919 A17 2.05411 0.00023 0.00218 0.00350 0.00569 2.05979 A18 1.88846 -0.00006 -0.00024 -0.00118 -0.00141 1.88705 A19 2.27671 -0.00030 -0.00068 -0.00135 -0.00209 2.27462 A20 1.86985 0.00035 0.00088 0.00102 0.00185 1.87170 A21 2.13624 -0.00006 -0.00007 -0.00021 -0.00034 2.13590 A22 2.22876 0.00024 0.00112 0.00232 0.00342 2.23218 A23 1.91302 -0.00014 -0.00070 -0.00138 -0.00211 1.91092 A24 2.13957 -0.00008 -0.00040 -0.00024 -0.00067 2.13891 A25 2.03983 -0.00016 -0.00099 -0.00044 -0.00143 2.03840 A26 2.03441 -0.00004 -0.00086 0.00015 -0.00071 2.03370 A27 1.79085 0.00003 0.00015 0.00027 0.00042 1.79126 A28 1.92804 0.00004 0.00000 0.00026 0.00026 1.92830 A29 1.89061 0.00001 0.00015 0.00026 0.00040 1.89101 A30 1.95842 -0.00001 0.00005 -0.00014 -0.00009 1.95833 A31 1.95415 0.00000 0.00021 0.00017 0.00038 1.95454 A32 1.93571 -0.00006 -0.00050 -0.00070 -0.00121 1.93450 A33 1.89251 -0.00002 -0.00001 -0.00012 -0.00013 1.89238 A34 1.79313 0.00003 0.00014 0.00025 0.00039 1.79352 A35 1.92628 0.00005 -0.00002 0.00043 0.00041 1.92669 A36 1.95382 0.00000 0.00011 0.00001 0.00012 1.95394 A37 1.93511 -0.00004 -0.00026 -0.00043 -0.00069 1.93442 A38 1.95720 -0.00001 0.00007 -0.00007 0.00000 1.95719 D1 -1.17776 0.00006 0.00102 0.00335 0.00436 -1.17339 D2 1.97039 0.00001 0.00220 -0.00004 0.00216 1.97255 D3 3.13984 -0.00007 0.00036 0.00108 0.00144 3.14129 D4 0.00481 -0.00012 0.00154 -0.00230 -0.00076 0.00405 D5 1.07887 0.00010 0.00260 0.00229 0.00488 1.08375 D6 -2.05617 0.00005 0.00378 -0.00110 0.00268 -2.05349 D7 -2.00341 0.00000 -0.00300 -0.00108 -0.00408 -2.00749 D8 -0.00497 -0.00014 -0.00468 -0.00590 -0.01058 -0.01555 D9 2.20292 -0.00021 -0.00528 -0.00535 -0.01062 2.19230 D10 -0.00422 0.00010 -0.00136 0.00202 0.00067 -0.00356 D11 1.99422 -0.00004 -0.00304 -0.00280 -0.00584 1.98838 D12 -2.08108 -0.00010 -0.00364 -0.00224 -0.00588 -2.08695 D13 2.02137 -0.00016 -0.00467 -0.00460 -0.00927 2.01210 D14 -2.26338 -0.00030 -0.00635 -0.00942 -0.01577 -2.27915 D15 -0.05549 -0.00037 -0.00696 -0.00886 -0.01581 -0.07130 D16 2.97895 -0.00014 0.00320 -0.01352 -0.01032 2.96864 D17 -0.13273 -0.00003 -0.00053 0.00756 0.00702 -0.12571 D18 0.68804 -0.00015 0.00180 -0.01352 -0.01171 0.67633 D19 -2.42364 -0.00004 -0.00193 0.00756 0.00563 -2.41801 D20 -1.02861 -0.00001 0.00418 -0.00967 -0.00548 -1.03409 D21 2.14289 0.00010 0.00045 0.01142 0.01186 2.15474 D22 3.12371 -0.00004 -0.00100 0.00095 -0.00004 3.12367 D23 -0.00497 0.00012 -0.00160 0.00238 0.00078 -0.00419 D24 -0.01033 -0.00009 0.00036 -0.00295 -0.00258 -0.01291 D25 -3.13901 0.00006 -0.00024 -0.00152 -0.00175 -3.14076 D26 0.00481 -0.00012 0.00154 -0.00230 -0.00076 0.00405 D27 -1.95906 -0.00019 -0.00007 -0.00349 -0.00356 -1.96262 D28 2.07875 -0.00021 -0.00004 -0.00043 -0.00046 2.07829 D29 -3.12568 0.00002 0.00102 -0.00109 -0.00007 -3.12574 D30 1.19364 -0.00005 -0.00059 -0.00228 -0.00287 1.19077 D31 -1.05174 -0.00008 -0.00056 0.00078 0.00023 -1.05151 D32 -1.08112 0.00010 0.01085 0.03302 0.04387 -1.03724 D33 2.12475 -0.00008 0.01066 0.02066 0.03131 2.15605 D34 -2.82661 0.00010 0.01032 0.03008 0.04041 -2.78620 D35 0.37925 -0.00008 0.01013 0.01772 0.02785 0.40710 D36 1.16158 0.00012 0.01118 0.03478 0.04596 1.20754 D37 -1.91574 -0.00007 0.01098 0.02242 0.03339 -1.88235 D38 -3.10302 0.00003 0.00498 -0.00631 -0.00134 -3.10436 D39 0.06553 0.00013 0.00162 0.01272 0.01435 0.07988 D40 -3.13525 0.00028 0.00387 0.01116 0.01501 -3.12024 D41 0.06670 0.00009 0.00360 -0.00056 0.00306 0.06975 D42 1.30748 -0.00003 -0.00081 -0.00266 -0.00347 1.30401 D43 -2.90514 -0.00002 -0.00062 -0.00258 -0.00320 -2.90834 D44 -0.81528 0.00000 -0.00047 -0.00232 -0.00279 -0.81807 D45 -2.89303 -0.00002 -0.00081 -0.00294 -0.00375 -2.89678 D46 -0.80218 0.00000 -0.00067 -0.00283 -0.00350 -0.80569 D47 1.32118 -0.00004 -0.00120 -0.00338 -0.00457 1.31661 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.047186 0.001800 NO RMS Displacement 0.013953 0.001200 NO Predicted change in Energy=-2.118758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424959 1.381707 0.259527 2 1 0 -0.844728 2.007904 1.078330 3 6 0 0.262455 2.169540 -0.855609 4 1 0 -0.175198 2.833195 -1.562890 5 6 0 1.487874 1.700280 -0.573856 6 1 0 2.476234 1.807868 -0.955900 7 6 0 1.018925 0.834665 0.594517 8 1 0 1.384974 1.178456 1.587199 9 6 0 -1.446164 0.380945 -0.215234 10 6 0 1.236046 -0.652276 0.504737 11 8 0 -1.433824 -0.351954 -1.171973 12 8 0 -2.523961 0.461064 0.638705 13 8 0 0.667427 -1.523266 1.118195 14 8 0 2.264661 -0.913183 -0.366424 15 6 0 2.587384 -2.314404 -0.589808 16 1 0 3.561830 -2.259548 -1.085502 17 1 0 2.637240 -2.852642 0.362428 18 1 0 1.819685 -2.745367 -1.241197 19 6 0 -3.622073 -0.459728 0.395901 20 1 0 -3.317914 -1.457117 0.730632 21 1 0 -4.424895 -0.047327 1.015340 22 1 0 -3.884350 -0.468865 -0.667174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113000 0.000000 3 C 1.528643 2.234302 0.000000 4 H 2.343161 2.847003 1.064060 0.000000 5 C 2.110674 2.874958 1.342103 2.242207 0.000000 6 H 3.174240 3.899603 2.245369 2.906858 1.065077 7 C 1.579960 2.254721 2.111162 3.174029 1.527841 8 H 2.253859 2.432797 2.865242 3.885275 2.225544 9 C 1.506580 2.163800 2.555100 3.073282 3.236948 10 C 2.637452 3.425666 3.280407 4.291294 2.600250 11 O 2.464260 3.313582 3.055386 3.447046 3.620183 12 O 2.323181 2.325039 3.593881 3.998839 4.370444 13 O 3.220168 3.841531 4.206748 5.184302 3.731945 14 O 3.590597 4.504261 3.708277 4.628152 2.734340 15 C 4.843223 5.765798 5.057836 5.922544 4.162555 16 H 5.564380 6.504696 5.527707 6.334770 4.499257 17 H 5.226601 6.021754 5.687313 6.629132 4.788190 18 H 4.931869 5.922236 5.170102 5.933245 4.507684 19 C 3.692021 3.777375 4.854780 5.153751 5.631840 20 H 4.080447 4.271289 5.337401 5.791691 5.896307 21 H 4.314265 4.128624 5.512368 5.744963 6.367143 22 H 4.031225 4.291907 4.918606 5.046158 5.794367 6 7 8 9 10 6 H 0.000000 7 C 2.339801 0.000000 8 H 2.838021 1.112475 0.000000 9 C 4.239093 2.634051 3.449657 0.000000 10 C 3.118307 1.505389 2.132014 2.963134 0.000000 11 O 4.472144 3.247234 4.230934 1.205256 3.166979 12 O 5.418358 3.562804 4.085837 1.377417 3.923663 13 O 4.320892 2.440825 2.834456 3.141866 1.207593 14 O 2.792198 2.351646 2.994235 3.932919 1.372968 15 C 4.139989 3.712051 4.287798 4.865668 2.405579 16 H 4.211792 4.343154 4.868460 5.727964 3.243679 17 H 4.846057 4.033490 4.395223 5.240608 2.612509 18 H 4.609165 4.102157 4.856457 4.635968 2.787462 19 C 6.645202 4.822216 5.401237 2.411389 4.863152 20 H 6.861244 4.907032 5.458672 2.788653 4.630049 21 H 7.413037 5.530839 5.965244 3.251240 5.716024 22 H 6.761945 5.228112 5.963358 2.621292 5.255994 11 12 13 14 15 11 O 0.000000 12 O 2.264498 0.000000 13 O 3.321460 3.788461 0.000000 14 O 3.826575 5.082297 2.264387 0.000000 15 C 4.512232 5.944604 2.688755 1.455153 0.000000 16 H 5.348172 6.885599 3.711597 2.003102 1.094654 17 H 5.018106 6.139623 2.493709 2.105122 1.094960 18 H 4.039620 5.716860 2.896196 2.078492 1.095171 19 C 2.694119 1.453500 4.478017 5.953183 6.555059 20 H 2.896737 2.078035 4.004688 5.715289 6.111550 21 H 3.718015 2.003463 5.302897 6.885429 7.542426 22 H 2.504709 2.102557 5.001797 6.172374 6.730181 16 17 18 19 20 16 H 0.000000 17 H 1.817451 0.000000 18 H 1.815304 1.803196 0.000000 19 C 7.552639 6.701205 6.125109 0.000000 20 H 7.160524 6.127554 5.651779 1.095145 0.000000 21 H 8.549574 7.626915 7.167018 1.094670 1.814931 22 H 7.669885 7.019516 6.168304 1.094989 1.803151 21 22 21 H 0.000000 22 H 1.816793 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761587 1.207896 0.425689 2 1 0 -1.383614 1.575930 1.272094 3 6 0 -0.218946 2.305429 -0.489577 4 1 0 -0.759152 2.948890 -1.142539 5 6 0 1.062168 2.105151 -0.143342 6 1 0 2.015509 2.506406 -0.397361 7 6 0 0.746216 0.977061 0.837415 8 1 0 0.941510 1.235478 1.901690 9 6 0 -1.459108 0.080423 -0.289888 10 6 0 1.339208 -0.380289 0.568792 11 8 0 -1.193241 -0.465517 -1.330996 12 8 0 -2.579910 -0.237962 0.444763 13 8 0 0.967950 -1.448775 0.991622 14 8 0 2.459646 -0.244067 -0.212939 15 6 0 3.142273 -1.472645 -0.589882 16 1 0 4.103652 -1.107064 -0.964538 17 1 0 3.259141 -2.128221 0.279314 18 1 0 2.557344 -1.965456 -1.373715 19 6 0 -3.388408 -1.344383 -0.039827 20 1 0 -2.865825 -2.279913 0.186078 21 1 0 -4.311545 -1.241136 0.539362 22 1 0 -3.563470 -1.246205 -1.116263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4298088 0.6870335 0.5461914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0215076965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000762 0.000067 -0.000439 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207102108092 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9948 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 0.000210326 0.000132856 0.000590697 2 1 0.000058107 -0.000354665 -0.000429887 3 6 0.000159926 0.000099693 0.000068540 4 1 0.000003228 0.000020247 0.000029396 5 6 -0.000194174 -0.000224877 -0.000105767 6 1 -0.000038512 -0.000025871 0.000003558 7 6 0.000419374 -0.000214655 0.000239321 8 1 -0.000036309 0.000148161 0.000098494 9 6 -0.000768495 0.000869793 -0.000362780 10 6 -0.000714532 0.000164341 -0.000696105 11 8 0.000198808 -0.000426564 -0.000035323 12 8 0.000245166 -0.000263940 0.000087996 13 8 0.000288400 0.000106415 0.000258782 14 8 0.000173860 -0.000073522 0.000194414 15 6 0.000023913 0.000038108 0.000007605 16 1 -0.000029352 0.000005177 0.000004024 17 1 0.000031287 0.000008433 0.000015897 18 1 -0.000022246 0.000028039 -0.000012824 19 6 -0.000046203 -0.000089837 0.000059900 20 1 -0.000005347 0.000009480 0.000006832 21 1 0.000034474 0.000004016 -0.000004750 22 1 0.000008302 0.000039171 -0.000018020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869793 RMS 0.000255217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537713 RMS 0.000111803 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.08D-05 DEPred=-2.12D-05 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.1753D+00 3.1133D-01 Trust test= 5.11D-01 RLast= 1.04D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00668 0.00906 0.00956 0.00979 Eigenvalues --- 0.01136 0.01802 0.01952 0.02012 0.02692 Eigenvalues --- 0.03460 0.03676 0.03864 0.05050 0.06192 Eigenvalues --- 0.07047 0.07675 0.09195 0.10265 0.10280 Eigenvalues --- 0.10850 0.10914 0.10937 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16020 Eigenvalues --- 0.16024 0.19922 0.24134 0.24614 0.24821 Eigenvalues --- 0.24990 0.24995 0.25014 0.25741 0.26781 Eigenvalues --- 0.29628 0.31829 0.32012 0.32379 0.34110 Eigenvalues --- 0.34200 0.34238 0.34246 0.34268 0.34277 Eigenvalues --- 0.34433 0.37570 0.37866 0.37933 0.37996 Eigenvalues --- 0.49756 0.50667 0.51179 1.00617 1.02673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.56344894D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55917 0.92545 -0.32654 -0.22030 0.06222 Iteration 1 RMS(Cart)= 0.01063597 RMS(Int)= 0.00004353 Iteration 2 RMS(Cart)= 0.00008433 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10326 -0.00054 0.00055 -0.00138 -0.00083 2.10244 R2 2.88872 0.00002 -0.00030 0.00051 0.00021 2.88893 R3 2.98569 0.00002 -0.00101 0.00127 0.00026 2.98595 R4 2.84702 0.00022 -0.00059 0.00114 0.00055 2.84758 R5 2.01078 -0.00001 0.00000 -0.00001 -0.00001 2.01077 R6 2.53621 -0.00010 -0.00014 0.00010 -0.00004 2.53617 R7 2.01270 -0.00004 0.00002 -0.00005 -0.00003 2.01268 R8 2.88720 -0.00011 -0.00003 -0.00005 -0.00008 2.88712 R9 2.10227 0.00012 -0.00014 0.00040 0.00026 2.10254 R10 2.84477 -0.00030 -0.00012 -0.00027 -0.00039 2.84438 R11 2.27760 0.00029 -0.00019 0.00037 0.00018 2.27778 R12 2.60294 -0.00012 -0.00006 -0.00002 -0.00007 2.60287 R13 2.28202 -0.00008 -0.00002 -0.00008 -0.00010 2.28193 R14 2.59453 0.00000 -0.00040 0.00073 0.00032 2.59486 R15 2.74672 0.00002 -0.00027 0.00042 0.00015 2.74686 R16 2.74984 -0.00008 -0.00014 0.00009 -0.00005 2.74979 R17 2.06860 -0.00003 0.00004 -0.00009 -0.00006 2.06854 R18 2.06918 0.00001 -0.00009 0.00015 0.00006 2.06923 R19 2.06957 0.00001 -0.00002 0.00003 0.00002 2.06959 R20 2.06952 -0.00001 -0.00004 0.00006 0.00003 2.06955 R21 2.06863 -0.00003 0.00003 -0.00009 -0.00006 2.06857 R22 2.06923 0.00002 -0.00006 0.00011 0.00005 2.06928 A1 2.00017 0.00003 -0.00067 0.00180 0.00114 2.00132 A2 1.96437 0.00000 -0.00072 0.00137 0.00066 1.96502 A3 1.92827 -0.00007 0.00021 -0.00001 0.00020 1.92848 A4 1.49287 -0.00004 0.00021 -0.00028 -0.00008 1.49279 A5 2.00124 -0.00001 0.00123 -0.00310 -0.00186 1.99938 A6 2.04460 0.00010 -0.00034 0.00027 -0.00007 2.04452 A7 2.24130 0.00000 0.00003 0.00000 0.00003 2.24133 A8 1.64812 -0.00001 -0.00009 0.00005 -0.00006 1.64806 A9 2.39376 0.00001 0.00007 -0.00006 0.00001 2.39377 A10 2.39893 -0.00002 -0.00004 0.00017 0.00014 2.39906 A11 1.64926 0.00005 -0.00018 0.00032 0.00012 1.64939 A12 2.23491 -0.00003 0.00022 -0.00045 -0.00022 2.23469 A13 1.49291 0.00000 0.00010 -0.00014 -0.00005 1.49287 A14 1.96373 -0.00001 -0.00023 0.00067 0.00044 1.96417 A15 2.05010 -0.00004 -0.00067 0.00022 -0.00045 2.04964 A16 1.98919 0.00003 0.00112 -0.00233 -0.00120 1.98799 A17 2.05979 -0.00005 -0.00070 0.00178 0.00109 2.06088 A18 1.88705 0.00005 0.00032 -0.00022 0.00010 1.88714 A19 2.27462 -0.00006 0.00038 -0.00069 -0.00034 2.27428 A20 1.87170 0.00004 -0.00019 0.00090 0.00069 1.87239 A21 2.13590 0.00003 0.00012 0.00009 0.00019 2.13609 A22 2.23218 -0.00005 -0.00036 0.00059 0.00023 2.23241 A23 1.91092 0.00001 -0.00001 -0.00047 -0.00048 1.91044 A24 2.13891 0.00003 -0.00020 -0.00007 -0.00026 2.13864 A25 2.03840 0.00008 -0.00019 0.00010 -0.00009 2.03830 A26 2.03370 0.00004 -0.00039 0.00039 0.00000 2.03370 A27 1.79126 -0.00001 -0.00005 0.00009 0.00004 1.79131 A28 1.92830 0.00000 -0.00011 0.00020 0.00008 1.92838 A29 1.89101 -0.00005 -0.00001 -0.00007 -0.00009 1.89092 A30 1.95833 0.00000 0.00007 -0.00010 -0.00002 1.95831 A31 1.95454 0.00001 0.00005 0.00000 0.00005 1.95459 A32 1.93450 0.00004 0.00004 -0.00010 -0.00006 1.93444 A33 1.89238 0.00002 0.00006 -0.00003 0.00003 1.89240 A34 1.79352 -0.00004 -0.00005 0.00001 -0.00004 1.79348 A35 1.92669 -0.00005 -0.00019 0.00016 -0.00003 1.92665 A36 1.95394 0.00001 0.00006 -0.00003 0.00003 1.95397 A37 1.93442 0.00003 0.00005 -0.00005 0.00000 1.93443 A38 1.95719 0.00002 0.00006 -0.00005 0.00001 1.95720 D1 -1.17339 0.00003 -0.00162 0.00495 0.00333 -1.17006 D2 1.97255 0.00007 -0.00073 0.00668 0.00594 1.97850 D3 3.14129 0.00004 -0.00085 0.00337 0.00252 -3.13938 D4 0.00405 0.00008 0.00004 0.00510 0.00513 0.00918 D5 1.08375 -0.00004 -0.00075 0.00368 0.00293 1.08668 D6 -2.05349 0.00000 0.00014 0.00541 0.00554 -2.04795 D7 -2.00749 -0.00009 0.00068 -0.00647 -0.00579 -2.01327 D8 -0.01555 -0.00006 0.00192 -0.00899 -0.00707 -0.02262 D9 2.19230 -0.00003 0.00156 -0.00847 -0.00691 2.18539 D10 -0.00356 -0.00007 -0.00003 -0.00448 -0.00451 -0.00806 D11 1.98838 -0.00004 0.00121 -0.00700 -0.00579 1.98259 D12 -2.08695 -0.00001 0.00085 -0.00648 -0.00564 -2.09259 D13 2.01210 -0.00009 0.00142 -0.00810 -0.00668 2.00542 D14 -2.27915 -0.00005 0.00266 -0.01062 -0.00796 -2.28711 D15 -0.07130 -0.00002 0.00230 -0.01011 -0.00781 -0.07911 D16 2.96864 0.00015 0.00764 -0.00515 0.00249 2.97112 D17 -0.12571 -0.00029 -0.00083 -0.01248 -0.01331 -0.13902 D18 0.67633 0.00017 0.00726 -0.00491 0.00235 0.67868 D19 -2.41801 -0.00027 -0.00120 -0.01224 -0.01344 -2.43145 D20 -1.03409 0.00017 0.00649 -0.00291 0.00358 -1.03052 D21 2.15474 -0.00027 -0.00198 -0.01023 -0.01221 2.14253 D22 3.12367 -0.00002 -0.00035 -0.00128 -0.00163 3.12204 D23 -0.00419 -0.00009 -0.00004 -0.00527 -0.00531 -0.00950 D24 -0.01291 0.00002 0.00067 0.00072 0.00138 -0.01153 D25 -3.14076 -0.00004 0.00098 -0.00328 -0.00230 3.14012 D26 0.00405 0.00008 0.00004 0.00510 0.00514 0.00919 D27 -1.96262 0.00009 0.00013 0.00466 0.00479 -1.95783 D28 2.07829 0.00003 -0.00083 0.00564 0.00481 2.08310 D29 -3.12574 0.00003 0.00031 0.00166 0.00197 -3.12377 D30 1.19077 0.00004 0.00040 0.00122 0.00163 1.19240 D31 -1.05151 -0.00003 -0.00056 0.00220 0.00165 -1.04986 D32 -1.03724 -0.00021 -0.00668 0.00434 -0.00235 -1.03960 D33 2.15605 0.00013 0.00447 0.00340 0.00787 2.16392 D34 -2.78620 -0.00015 -0.00595 0.00327 -0.00268 -2.78888 D35 0.40710 0.00019 0.00520 0.00233 0.00753 0.41463 D36 1.20754 -0.00021 -0.00727 0.00525 -0.00202 1.20552 D37 -1.88235 0.00014 0.00388 0.00432 0.00820 -1.87415 D38 -3.10436 0.00022 0.00349 0.00537 0.00886 -3.09550 D39 0.07988 -0.00018 -0.00416 -0.00122 -0.00538 0.07450 D40 -3.12024 -0.00018 -0.00739 0.00471 -0.00266 -3.12290 D41 0.06975 0.00015 0.00309 0.00381 0.00688 0.07664 D42 1.30401 0.00000 0.00072 -0.00179 -0.00108 1.30293 D43 -2.90834 0.00000 0.00078 -0.00183 -0.00105 -2.90939 D44 -0.81807 -0.00003 0.00074 -0.00181 -0.00108 -0.81915 D45 -2.89678 -0.00003 0.00094 -0.00290 -0.00196 -2.89874 D46 -0.80569 -0.00003 0.00095 -0.00287 -0.00192 -0.80761 D47 1.31661 -0.00001 0.00092 -0.00292 -0.00200 1.31461 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.040891 0.001800 NO RMS Displacement 0.010658 0.001200 NO Predicted change in Energy=-1.655987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425006 1.388716 0.258341 2 1 0 -0.843987 2.011258 1.079735 3 6 0 0.264440 2.179566 -0.853555 4 1 0 -0.171179 2.849015 -1.556608 5 6 0 1.487545 1.700598 -0.578251 6 1 0 2.475394 1.803364 -0.962893 7 6 0 1.017627 0.836431 0.590749 8 1 0 1.387622 1.179577 1.582347 9 6 0 -1.448195 0.392881 -0.223388 10 6 0 1.228233 -0.651274 0.501587 11 8 0 -1.434990 -0.336289 -1.183078 12 8 0 -2.520104 0.457895 0.639140 13 8 0 0.658995 -1.519442 1.118364 14 8 0 2.260680 -0.916068 -0.364120 15 6 0 2.580802 -2.318400 -0.584066 16 1 0 3.556920 -2.266739 -1.076736 17 1 0 2.626346 -2.855211 0.369225 18 1 0 1.814088 -2.748608 -1.237128 19 6 0 -3.612882 -0.469536 0.397083 20 1 0 -3.298140 -1.467374 0.720548 21 1 0 -4.413841 -0.068966 1.026559 22 1 0 -3.883697 -0.471447 -0.663913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112561 0.000000 3 C 1.528755 2.234849 0.000000 4 H 2.343276 2.846895 1.064054 0.000000 5 C 2.110689 2.877754 1.342084 2.242189 0.000000 6 H 3.174219 3.903056 2.245395 2.906929 1.065062 7 C 1.580096 2.254980 2.111236 3.174099 1.527799 8 H 2.254407 2.434008 2.862714 3.882000 2.224776 9 C 1.506873 2.163871 2.553913 3.072595 3.233360 10 C 2.637030 3.423073 3.283133 4.294945 2.600884 11 O 2.464427 3.313697 3.053879 3.447159 3.613300 12 O 2.323977 2.327322 3.598051 4.007021 4.368936 13 O 3.220572 3.837486 4.210320 5.189228 3.732781 14 O 3.593382 4.504766 3.715840 4.638083 2.736883 15 C 4.846363 5.765705 5.066542 5.934763 4.165043 16 H 5.567811 6.505353 5.537135 6.348224 4.502284 17 H 5.228189 6.019183 5.694100 6.638763 4.790613 18 H 4.936337 5.923643 5.180293 5.947835 4.509566 19 C 3.692547 3.779832 4.859574 5.164785 5.628065 20 H 4.077473 4.272326 5.335724 5.796080 5.884361 21 H 4.315762 4.132072 5.520601 5.760863 6.366563 22 H 4.034019 4.294644 4.926548 5.060154 5.794425 6 7 8 9 10 6 H 0.000000 7 C 2.339626 0.000000 8 H 2.837359 1.112615 0.000000 9 C 4.234487 2.634356 3.452741 0.000000 10 C 3.118552 1.505181 2.132009 2.962957 0.000000 11 O 4.462925 3.246084 4.232323 1.205350 3.167028 12 O 5.415884 3.558254 4.084211 1.377378 3.911419 13 O 4.321108 2.440723 2.833881 3.146034 1.207543 14 O 2.792837 2.351213 2.990433 3.935594 1.373140 15 C 4.140478 3.711692 4.284024 4.869697 2.405700 16 H 4.212885 4.342600 4.863504 5.731750 3.244013 17 H 4.847644 4.033022 4.391539 5.244347 2.613346 18 H 4.607926 4.102193 4.854065 4.641025 2.786605 19 C 6.639482 4.815047 5.397172 2.411352 4.845652 20 H 6.845831 4.893895 5.450267 2.788165 4.604564 21 H 7.411147 5.523633 5.960263 3.251266 5.696286 22 H 6.760340 5.225677 5.963084 2.621602 5.246194 11 12 13 14 15 11 O 0.000000 12 O 2.264659 0.000000 13 O 3.328852 3.774412 0.000000 14 O 3.829466 5.074465 2.264335 0.000000 15 C 4.518203 5.934920 2.688855 1.455125 0.000000 16 H 5.353234 6.877360 3.711453 2.003091 1.094624 17 H 5.024844 6.126619 2.493182 2.105180 1.094991 18 H 4.047062 5.708525 2.897141 2.078411 1.095180 19 C 2.694045 1.453576 4.457745 5.939491 6.537788 20 H 2.893868 2.078131 3.977422 5.690424 6.081794 21 H 3.718537 2.003476 5.276929 6.870284 7.521908 22 H 2.506785 2.102620 4.991078 6.167733 6.723642 16 17 18 19 20 16 H 0.000000 17 H 1.817436 0.000000 18 H 1.815320 1.803190 0.000000 19 C 7.537118 6.679835 6.108750 0.000000 20 H 7.131695 6.095002 5.622182 1.095159 0.000000 21 H 8.531536 7.599966 7.147858 1.094638 1.814932 22 H 7.665265 7.009306 6.162694 1.095014 1.803186 21 22 21 H 0.000000 22 H 1.816794 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763014 1.211129 0.429382 2 1 0 -1.383544 1.573012 1.278955 3 6 0 -0.221162 2.313977 -0.480132 4 1 0 -0.762265 2.963451 -1.126353 5 6 0 1.061055 2.105719 -0.142884 6 1 0 2.014713 2.504288 -0.399859 7 6 0 0.745578 0.976353 0.836490 8 1 0 0.945143 1.233387 1.900454 9 6 0 -1.462236 0.089625 -0.294484 10 6 0 1.333905 -0.382157 0.564661 11 8 0 -1.196152 -0.449669 -1.339104 12 8 0 -2.573374 -0.245975 0.447078 13 8 0 0.962570 -1.449908 0.989135 14 8 0 2.458093 -0.246731 -0.212109 15 6 0 3.139514 -1.475994 -0.588894 16 1 0 4.102488 -1.111674 -0.960583 17 1 0 3.252993 -2.133007 0.279703 18 1 0 2.555653 -1.966701 -1.374853 19 6 0 -3.374025 -1.357570 -0.038925 20 1 0 -2.839111 -2.288989 0.174852 21 1 0 -4.292891 -1.269066 0.549363 22 1 0 -3.559961 -1.252932 -1.112953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4240582 0.6892892 0.5469316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0640908095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001285 -0.000078 -0.000297 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207113810645 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9948 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 -0.000023974 0.000656903 0.000260625 2 1 0.000019169 -0.000275659 -0.000316752 3 6 0.000132313 -0.000157334 -0.000081609 4 1 0.000011057 0.000024145 0.000037688 5 6 -0.000092191 0.000077938 0.000121818 6 1 -0.000028463 -0.000044274 -0.000030964 7 6 0.000011324 -0.000387949 -0.000206123 8 1 -0.000118026 0.000092261 0.000082724 9 6 -0.000092197 -0.000271449 0.000590118 10 6 0.000132124 0.000187103 0.000000211 11 8 -0.000043945 0.000054096 -0.000247732 12 8 0.000190310 0.000017751 -0.000183012 13 8 -0.000033445 0.000018160 -0.000036019 14 8 -0.000050597 -0.000106679 0.000002305 15 6 -0.000024771 0.000035160 0.000000868 16 1 -0.000018087 0.000009634 -0.000000208 17 1 0.000031378 0.000034286 0.000019161 18 1 0.000003454 0.000012549 -0.000018055 19 6 -0.000056569 -0.000032123 -0.000024703 20 1 0.000016160 0.000014085 0.000013352 21 1 0.000026819 0.000008893 0.000007249 22 1 0.000008158 0.000032502 0.000009058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656903 RMS 0.000157248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395322 RMS 0.000067087 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.17D-05 DEPred=-1.66D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 1.1753D+00 1.1795D-01 Trust test= 7.07D-01 RLast= 3.93D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00581 0.00928 0.00975 0.01010 Eigenvalues --- 0.01137 0.01893 0.01987 0.02029 0.03464 Eigenvalues --- 0.03535 0.03781 0.03945 0.05134 0.06148 Eigenvalues --- 0.07018 0.07703 0.09655 0.10275 0.10294 Eigenvalues --- 0.10883 0.10916 0.10950 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16019 Eigenvalues --- 0.16043 0.19926 0.24109 0.24632 0.24812 Eigenvalues --- 0.24992 0.25012 0.25037 0.25722 0.26787 Eigenvalues --- 0.29637 0.31860 0.32013 0.32380 0.34008 Eigenvalues --- 0.34197 0.34239 0.34245 0.34267 0.34276 Eigenvalues --- 0.34317 0.37576 0.37861 0.37915 0.37997 Eigenvalues --- 0.49925 0.50690 0.51280 1.00590 1.02516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16307895D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90500 0.09609 -0.15374 0.08353 0.06913 Iteration 1 RMS(Cart)= 0.00596747 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 -0.00040 -0.00014 -0.00103 -0.00117 2.10126 R2 2.88893 0.00000 -0.00006 -0.00001 -0.00006 2.88886 R3 2.98595 -0.00006 0.00035 -0.00059 -0.00025 2.98570 R4 2.84758 0.00003 0.00004 0.00004 0.00008 2.84766 R5 2.01077 -0.00001 0.00000 -0.00003 -0.00004 2.01074 R6 2.53617 -0.00010 0.00003 -0.00023 -0.00020 2.53597 R7 2.01268 -0.00002 -0.00003 -0.00003 -0.00006 2.01262 R8 2.88712 -0.00008 -0.00003 -0.00022 -0.00026 2.88687 R9 2.10254 0.00006 -0.00005 0.00021 0.00016 2.10269 R10 2.84438 -0.00018 0.00008 -0.00067 -0.00058 2.84380 R11 2.27778 0.00016 0.00005 0.00011 0.00016 2.27794 R12 2.60287 -0.00025 -0.00003 -0.00048 -0.00051 2.60236 R13 2.28193 -0.00002 0.00009 -0.00007 0.00001 2.28194 R14 2.59486 -0.00004 -0.00017 -0.00006 -0.00023 2.59463 R15 2.74686 -0.00001 0.00003 -0.00007 -0.00004 2.74682 R16 2.74979 -0.00009 0.00005 -0.00028 -0.00023 2.74956 R17 2.06854 -0.00002 0.00000 -0.00005 -0.00004 2.06850 R18 2.06923 0.00000 0.00000 -0.00001 -0.00001 2.06922 R19 2.06959 0.00000 0.00001 0.00001 0.00002 2.06961 R20 2.06955 0.00000 -0.00002 -0.00001 -0.00002 2.06953 R21 2.06857 -0.00001 0.00002 -0.00005 -0.00003 2.06853 R22 2.06928 -0.00001 0.00000 -0.00003 -0.00003 2.06925 A1 2.00132 0.00006 -0.00036 0.00122 0.00085 2.00217 A2 1.96502 0.00008 -0.00007 0.00068 0.00062 1.96564 A3 1.92848 -0.00007 -0.00047 -0.00026 -0.00073 1.92774 A4 1.49279 -0.00002 -0.00003 0.00005 0.00002 1.49281 A5 1.99938 0.00004 0.00086 -0.00024 0.00062 2.00000 A6 2.04452 -0.00006 0.00020 -0.00131 -0.00112 2.04341 A7 2.24133 0.00000 -0.00003 0.00006 0.00003 2.24136 A8 1.64806 0.00000 0.00003 -0.00013 -0.00009 1.64797 A9 2.39377 0.00000 -0.00001 0.00007 0.00007 2.39384 A10 2.39906 -0.00001 -0.00016 0.00004 -0.00012 2.39894 A11 1.64939 0.00002 0.00008 0.00001 0.00009 1.64948 A12 2.23469 -0.00001 0.00007 -0.00006 0.00002 2.23471 A13 1.49287 0.00001 -0.00008 0.00008 -0.00001 1.49286 A14 1.96417 -0.00010 -0.00034 -0.00089 -0.00124 1.96293 A15 2.04964 0.00005 0.00019 -0.00039 -0.00021 2.04943 A16 1.98799 -0.00001 0.00056 -0.00007 0.00049 1.98848 A17 2.06088 -0.00003 -0.00052 0.00038 -0.00015 2.06073 A18 1.88714 0.00005 0.00016 0.00065 0.00081 1.88795 A19 2.27428 -0.00003 0.00017 -0.00032 -0.00014 2.27414 A20 1.87239 -0.00005 -0.00020 0.00011 -0.00009 1.87230 A21 2.13609 0.00007 -0.00004 0.00020 0.00016 2.13625 A22 2.23241 -0.00002 -0.00049 0.00009 -0.00039 2.23202 A23 1.91044 0.00002 0.00043 -0.00006 0.00038 1.91082 A24 2.13864 0.00001 0.00018 -0.00008 0.00011 2.13875 A25 2.03830 0.00006 0.00025 -0.00008 0.00017 2.03847 A26 2.03370 0.00005 0.00022 -0.00011 0.00011 2.03381 A27 1.79131 -0.00002 -0.00004 -0.00012 -0.00016 1.79115 A28 1.92838 -0.00004 0.00001 -0.00020 -0.00019 1.92819 A29 1.89092 0.00000 -0.00008 0.00003 -0.00005 1.89088 A30 1.95831 0.00000 0.00000 -0.00001 -0.00001 1.95829 A31 1.95459 0.00000 -0.00009 0.00002 -0.00007 1.95452 A32 1.93444 0.00005 0.00018 0.00024 0.00042 1.93486 A33 1.89240 -0.00002 -0.00001 -0.00007 -0.00008 1.89232 A34 1.79348 -0.00004 -0.00004 -0.00022 -0.00025 1.79323 A35 1.92665 -0.00003 0.00002 -0.00020 -0.00018 1.92647 A36 1.95397 0.00001 -0.00005 0.00009 0.00005 1.95401 A37 1.93443 0.00004 0.00009 0.00023 0.00032 1.93474 A38 1.95720 0.00002 -0.00002 0.00012 0.00009 1.95730 D1 -1.17006 0.00006 -0.00042 0.00103 0.00061 -1.16945 D2 1.97850 0.00003 -0.00094 0.00058 -0.00035 1.97814 D3 -3.13938 -0.00002 -0.00029 0.00012 -0.00017 -3.13955 D4 0.00918 -0.00005 -0.00081 -0.00033 -0.00114 0.00804 D5 1.08668 0.00005 -0.00063 0.00159 0.00096 1.08764 D6 -2.04795 0.00003 -0.00115 0.00115 0.00000 -2.04795 D7 -2.01327 -0.00003 0.00113 -0.00113 0.00000 -2.01328 D8 -0.02262 -0.00004 0.00166 -0.00126 0.00040 -0.02221 D9 2.18539 -0.00001 0.00173 -0.00152 0.00021 2.18560 D10 -0.00806 0.00004 0.00071 0.00029 0.00100 -0.00707 D11 1.98259 0.00003 0.00125 0.00016 0.00141 1.98400 D12 -2.09259 0.00006 0.00132 -0.00011 0.00121 -2.09138 D13 2.00542 0.00006 0.00170 -0.00017 0.00154 2.00695 D14 -2.28711 0.00005 0.00224 -0.00029 0.00195 -2.28517 D15 -0.07911 0.00008 0.00231 -0.00056 0.00175 -0.07736 D16 2.97112 -0.00008 -0.00204 -0.00561 -0.00765 2.96348 D17 -0.13902 0.00005 -0.00025 -0.00484 -0.00509 -0.14411 D18 0.67868 -0.00014 -0.00185 -0.00688 -0.00873 0.66996 D19 -2.43145 0.00000 -0.00006 -0.00611 -0.00617 -2.43763 D20 -1.03052 -0.00010 -0.00242 -0.00610 -0.00852 -1.03903 D21 2.14253 0.00004 -0.00064 -0.00533 -0.00596 2.13657 D22 3.12204 0.00002 0.00036 -0.00092 -0.00056 3.12148 D23 -0.00950 0.00005 0.00084 0.00034 0.00118 -0.00832 D24 -0.01153 -0.00001 -0.00024 -0.00143 -0.00167 -0.01320 D25 3.14012 0.00002 0.00024 -0.00017 0.00007 3.14019 D26 0.00919 -0.00005 -0.00081 -0.00033 -0.00114 0.00805 D27 -1.95783 0.00006 -0.00045 0.00062 0.00017 -1.95766 D28 2.08310 0.00002 -0.00075 -0.00066 -0.00141 2.08169 D29 -3.12377 -0.00002 -0.00040 0.00076 0.00036 -3.12342 D30 1.19240 0.00008 -0.00004 0.00171 0.00167 1.19406 D31 -1.04986 0.00004 -0.00034 0.00042 0.00008 -1.04978 D32 -1.03960 0.00004 -0.00652 -0.00035 -0.00686 -1.04646 D33 2.16392 -0.00001 -0.00895 0.00040 -0.00855 2.15537 D34 -2.78888 0.00001 -0.00620 -0.00043 -0.00663 -2.79552 D35 0.41463 -0.00003 -0.00864 0.00032 -0.00832 0.40631 D36 1.20552 -0.00001 -0.00669 -0.00133 -0.00802 1.19750 D37 -1.87415 -0.00005 -0.00913 -0.00057 -0.00971 -1.88386 D38 -3.09550 -0.00009 -0.00158 -0.00046 -0.00204 -3.09754 D39 0.07450 0.00003 0.00003 0.00025 0.00028 0.07478 D40 -3.12290 -0.00001 0.00104 -0.00039 0.00064 -3.12226 D41 0.07664 -0.00005 -0.00122 0.00031 -0.00091 0.07572 D42 1.30293 0.00000 0.00038 -0.00125 -0.00087 1.30206 D43 -2.90939 -0.00001 0.00030 -0.00129 -0.00098 -2.91037 D44 -0.81915 -0.00002 0.00027 -0.00136 -0.00110 -0.82025 D45 -2.89874 -0.00001 0.00035 -0.00207 -0.00172 -2.90046 D46 -0.80761 -0.00004 0.00033 -0.00224 -0.00191 -0.80952 D47 1.31461 0.00000 0.00051 -0.00205 -0.00154 1.31307 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022934 0.001800 NO RMS Displacement 0.005969 0.001200 NO Predicted change in Energy=-2.380015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424404 1.390707 0.256531 2 1 0 -0.845803 2.013724 1.075483 3 6 0 0.267706 2.179398 -0.855196 4 1 0 -0.166154 2.847607 -1.560486 5 6 0 1.490158 1.701720 -0.575299 6 1 0 2.478921 1.803877 -0.957662 7 6 0 1.017207 0.838654 0.593114 8 1 0 1.383342 1.183003 1.585820 9 6 0 -1.445887 0.392931 -0.224938 10 6 0 1.227674 -0.648845 0.505424 11 8 0 -1.433329 -0.333103 -1.187121 12 8 0 -2.516215 0.453998 0.639410 13 8 0 0.660896 -1.515826 1.126136 14 8 0 2.255001 -0.915397 -0.365629 15 6 0 2.573389 -2.318045 -0.585276 16 1 0 3.545850 -2.267204 -1.085162 17 1 0 2.626033 -2.852860 0.368765 18 1 0 1.801952 -2.749328 -1.232056 19 6 0 -3.608357 -0.473946 0.396580 20 1 0 -3.291507 -1.472495 0.715726 21 1 0 -4.408128 -0.076546 1.029538 22 1 0 -3.881672 -0.472077 -0.663760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111940 0.000000 3 C 1.528721 2.234921 0.000000 4 H 2.343246 2.847036 1.064035 0.000000 5 C 2.110503 2.877350 1.341979 2.242102 0.000000 6 H 3.173999 3.902756 2.245214 2.906749 1.065030 7 C 1.579966 2.254834 2.111148 3.173992 1.527663 8 H 2.253463 2.433029 2.862866 3.882149 2.225064 9 C 1.506916 2.162907 2.554426 3.073571 3.233581 10 C 2.636491 3.422507 3.282040 4.293707 2.600388 11 O 2.464463 3.312424 3.052271 3.444132 3.614085 12 O 2.323724 2.326624 3.600149 4.011445 4.368450 13 O 3.222115 3.838024 4.211289 5.190520 3.732983 14 O 3.589486 4.502392 3.710360 4.631400 2.734638 15 C 4.842545 5.763091 5.061228 5.927907 4.163172 16 H 5.562677 6.502411 5.529140 6.337681 4.498688 17 H 5.227392 6.019696 5.690642 6.634278 4.788076 18 H 4.930765 5.917939 5.175739 5.941968 4.510030 19 C 3.692438 3.779037 4.861178 5.168325 5.627871 20 H 4.077875 4.273712 5.335927 5.797607 5.882747 21 H 4.315140 4.130557 5.523127 5.766562 6.366123 22 H 4.033559 4.291931 4.927911 5.062558 5.795669 6 7 8 9 10 6 H 0.000000 7 C 2.339481 0.000000 8 H 2.838147 1.112698 0.000000 9 C 4.234592 2.633383 3.450738 0.000000 10 C 3.118026 1.504872 2.132407 2.960854 0.000000 11 O 4.463747 3.247672 4.233369 1.205436 3.169438 12 O 5.415182 3.554598 4.078441 1.377109 3.905242 13 O 4.320632 2.440214 2.831416 3.147585 1.207550 14 O 2.791970 2.351173 2.995200 3.927860 1.373019 15 C 4.139787 3.711476 4.288031 4.861462 2.405577 16 H 4.210499 4.342465 4.869755 5.721341 3.243915 17 H 4.844198 4.033104 4.394735 5.241009 2.613764 18 H 4.611427 4.101303 4.855810 4.629960 2.785796 19 C 6.639082 4.812212 5.392294 2.411232 4.840417 20 H 6.843441 4.890957 5.446370 2.787647 4.598438 21 H 7.410561 5.519268 5.952902 3.250999 5.688980 22 H 6.761915 5.224630 5.959888 2.621803 5.244393 11 12 13 14 15 11 O 0.000000 12 O 2.264593 0.000000 13 O 3.337030 3.769766 0.000000 14 O 3.823309 5.064567 2.264299 0.000000 15 C 4.511762 5.923524 2.688888 1.455005 0.000000 16 H 5.342599 6.864963 3.711788 2.002849 1.094601 17 H 5.024776 6.119744 2.494601 2.104938 1.094986 18 H 4.038218 5.693000 2.895619 2.078281 1.095191 19 C 2.694196 1.453555 4.454693 5.929149 6.525238 20 H 2.893418 2.078046 3.973891 5.678331 6.066677 21 H 3.718713 2.003251 5.270282 6.859114 7.508230 22 H 2.507509 2.102461 4.992801 6.159884 6.714281 16 17 18 19 20 16 H 0.000000 17 H 1.817404 0.000000 18 H 1.815269 1.803457 0.000000 19 C 7.522899 6.672902 6.091081 0.000000 20 H 7.115070 6.086302 5.600668 1.095147 0.000000 21 H 8.516849 7.591045 7.129072 1.094622 1.814936 22 H 7.652983 7.006030 6.149180 1.095000 1.803360 21 22 21 H 0.000000 22 H 1.816826 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761717 1.213588 0.428154 2 1 0 -1.383823 1.576110 1.275486 3 6 0 -0.216080 2.314704 -0.481138 4 1 0 -0.754661 2.964469 -1.129140 5 6 0 1.064798 2.105456 -0.139855 6 1 0 2.019607 2.502443 -0.394866 7 6 0 0.745481 0.976552 0.838596 8 1 0 0.941635 1.233153 1.903385 9 6 0 -1.460203 0.091462 -0.295549 10 6 0 1.332097 -0.382526 0.567616 11 8 0 -1.196322 -0.444556 -1.342511 12 8 0 -2.568953 -0.246961 0.447803 13 8 0 0.961708 -1.448945 0.996266 14 8 0 2.451969 -0.250018 -0.215652 15 6 0 3.130435 -1.480602 -0.592991 16 1 0 4.090789 -1.117603 -0.972600 17 1 0 3.249937 -2.134465 0.277167 18 1 0 2.541047 -1.973716 -1.373314 19 6 0 -3.370079 -1.357869 -0.038926 20 1 0 -2.833455 -2.289333 0.170254 21 1 0 -4.286907 -1.271952 0.552886 22 1 0 -3.559782 -1.249850 -1.111944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4207753 0.6908557 0.5481008 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1449626348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000109 0.000485 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207117284616 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 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 -0.000042980 0.000295629 0.000054269 2 1 -0.000019716 -0.000046840 -0.000107200 3 6 0.000003090 -0.000005553 -0.000033445 4 1 -0.000002152 0.000016544 0.000017152 5 6 0.000051047 -0.000002643 0.000012304 6 1 -0.000000111 -0.000019712 -0.000020609 7 6 0.000056669 -0.000129434 0.000031270 8 1 -0.000025440 0.000035148 0.000044254 9 6 -0.000160807 -0.000117108 0.000201879 10 6 0.000099326 0.000067725 -0.000048682 11 8 -0.000003086 0.000012886 -0.000101132 12 8 0.000113021 0.000010770 -0.000078720 13 8 -0.000039171 -0.000050060 0.000005796 14 8 -0.000000362 -0.000024923 0.000022497 15 6 -0.000017244 -0.000006661 -0.000001496 16 1 0.000004334 -0.000004645 -0.000012782 17 1 0.000020411 0.000012091 0.000003374 18 1 0.000006699 -0.000013917 -0.000006415 19 6 -0.000043278 -0.000041594 -0.000005412 20 1 -0.000002336 -0.000002098 0.000003995 21 1 0.000000618 -0.000000941 0.000011543 22 1 0.000001468 0.000015338 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295629 RMS 0.000064395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144019 RMS 0.000033323 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.47D-06 DEPred=-2.38D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 1.1753D+00 8.2298D-02 Trust test= 1.46D+00 RLast= 2.74D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00315 0.00920 0.00975 0.01022 Eigenvalues --- 0.01136 0.01840 0.01975 0.02028 0.03468 Eigenvalues --- 0.03558 0.03794 0.03910 0.05290 0.06229 Eigenvalues --- 0.07046 0.07694 0.08890 0.10251 0.10278 Eigenvalues --- 0.10900 0.10917 0.10969 0.15955 0.15974 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16019 Eigenvalues --- 0.16101 0.19933 0.24131 0.24757 0.24826 Eigenvalues --- 0.24931 0.25014 0.25050 0.26373 0.26772 Eigenvalues --- 0.29712 0.31313 0.32088 0.32398 0.34101 Eigenvalues --- 0.34199 0.34240 0.34245 0.34271 0.34275 Eigenvalues --- 0.34588 0.37613 0.37902 0.37994 0.38580 Eigenvalues --- 0.49298 0.50686 0.52431 1.00914 1.02081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.74510393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57039 -0.47474 -0.06460 -0.05872 0.02767 Iteration 1 RMS(Cart)= 0.00596747 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10126 -0.00010 -0.00077 -0.00024 -0.00101 2.10025 R2 2.88886 0.00002 0.00001 0.00012 0.00012 2.88899 R3 2.98570 0.00014 -0.00008 0.00061 0.00053 2.98624 R4 2.84766 0.00013 0.00013 0.00059 0.00073 2.84838 R5 2.01074 0.00000 -0.00002 0.00000 -0.00002 2.01072 R6 2.53597 0.00005 -0.00011 0.00016 0.00005 2.53602 R7 2.01262 0.00001 -0.00004 0.00005 0.00001 2.01263 R8 2.88687 0.00001 -0.00015 0.00015 0.00000 2.88687 R9 2.10269 0.00004 0.00013 0.00021 0.00034 2.10303 R10 2.84380 0.00003 -0.00037 0.00017 -0.00020 2.84359 R11 2.27794 0.00007 0.00012 0.00006 0.00018 2.27812 R12 2.60236 -0.00009 -0.00029 -0.00025 -0.00054 2.60181 R13 2.28194 0.00006 -0.00001 0.00004 0.00003 2.28197 R14 2.59463 0.00001 -0.00006 0.00013 0.00007 2.59470 R15 2.74682 0.00005 0.00001 0.00018 0.00018 2.74700 R16 2.74956 0.00002 -0.00013 0.00006 -0.00007 2.74950 R17 2.06850 0.00001 -0.00003 0.00005 0.00002 2.06851 R18 2.06922 0.00000 0.00001 -0.00001 -0.00001 2.06921 R19 2.06961 0.00000 0.00001 0.00001 0.00003 2.06964 R20 2.06953 0.00000 -0.00001 0.00002 0.00001 2.06954 R21 2.06853 0.00001 -0.00003 0.00002 0.00000 2.06853 R22 2.06925 -0.00001 -0.00001 -0.00004 -0.00005 2.06920 A1 2.00217 0.00002 0.00066 0.00017 0.00084 2.00301 A2 1.96564 0.00003 0.00046 0.00052 0.00098 1.96662 A3 1.92774 -0.00004 -0.00036 -0.00023 -0.00059 1.92715 A4 1.49281 -0.00002 0.00000 -0.00008 -0.00008 1.49273 A5 2.00000 0.00003 0.00003 0.00011 0.00014 2.00014 A6 2.04341 0.00000 -0.00065 -0.00044 -0.00108 2.04233 A7 2.24136 -0.00002 0.00002 -0.00010 -0.00008 2.24128 A8 1.64797 0.00002 -0.00006 0.00009 0.00004 1.64801 A9 2.39384 0.00000 0.00004 0.00001 0.00005 2.39389 A10 2.39894 -0.00001 -0.00004 0.00001 -0.00003 2.39891 A11 1.64948 0.00001 0.00007 0.00006 0.00013 1.64961 A12 2.23471 0.00000 -0.00003 -0.00008 -0.00011 2.23459 A13 1.49286 -0.00001 -0.00001 -0.00007 -0.00008 1.49278 A14 1.96293 -0.00003 -0.00061 -0.00043 -0.00104 1.96189 A15 2.04943 0.00006 -0.00016 0.00071 0.00055 2.04999 A16 1.98848 0.00001 0.00005 -0.00011 -0.00006 1.98842 A17 2.06073 -0.00003 0.00011 -0.00030 -0.00019 2.06055 A18 1.88795 0.00001 0.00044 0.00014 0.00058 1.88854 A19 2.27414 -0.00003 -0.00016 -0.00031 -0.00047 2.27367 A20 1.87230 0.00000 0.00004 0.00012 0.00016 1.87246 A21 2.13625 0.00003 0.00010 0.00019 0.00029 2.13654 A22 2.23202 0.00000 -0.00015 0.00032 0.00017 2.23218 A23 1.91082 0.00002 0.00014 -0.00008 0.00006 1.91088 A24 2.13875 -0.00002 0.00003 -0.00023 -0.00020 2.13855 A25 2.03847 0.00007 0.00007 0.00024 0.00031 2.03878 A26 2.03381 0.00005 0.00007 0.00014 0.00020 2.03402 A27 1.79115 0.00000 -0.00008 0.00001 -0.00007 1.79107 A28 1.92819 -0.00001 -0.00009 -0.00014 -0.00023 1.92797 A29 1.89088 0.00003 -0.00003 0.00038 0.00035 1.89123 A30 1.95829 -0.00001 -0.00001 -0.00014 -0.00015 1.95814 A31 1.95452 -0.00001 -0.00003 -0.00011 -0.00014 1.95438 A32 1.93486 0.00001 0.00022 0.00001 0.00023 1.93509 A33 1.89232 0.00001 -0.00005 0.00011 0.00006 1.89239 A34 1.79323 -0.00001 -0.00014 -0.00005 -0.00019 1.79304 A35 1.92647 -0.00001 -0.00009 -0.00013 -0.00023 1.92624 A36 1.95401 0.00000 0.00003 -0.00005 -0.00002 1.95399 A37 1.93474 0.00001 0.00017 0.00008 0.00025 1.93499 A38 1.95730 0.00000 0.00005 0.00003 0.00008 1.95738 D1 -1.16945 0.00003 0.00083 0.00081 0.00164 -1.16781 D2 1.97814 0.00002 0.00059 0.00038 0.00098 1.97912 D3 -3.13955 0.00000 0.00025 0.00025 0.00050 -3.13905 D4 0.00804 -0.00001 0.00002 -0.00017 -0.00016 0.00789 D5 1.08764 0.00001 0.00097 0.00075 0.00172 1.08936 D6 -2.04795 0.00000 0.00074 0.00033 0.00106 -2.04689 D7 -2.01328 -0.00001 -0.00079 -0.00006 -0.00085 -2.01412 D8 -0.02221 -0.00001 -0.00079 -0.00025 -0.00105 -0.02326 D9 2.18560 0.00002 -0.00088 0.00018 -0.00070 2.18490 D10 -0.00707 0.00001 -0.00002 0.00015 0.00014 -0.00693 D11 1.98400 0.00000 -0.00002 -0.00004 -0.00006 1.98394 D12 -2.09138 0.00003 -0.00011 0.00039 0.00028 -2.09109 D13 2.00695 0.00003 -0.00008 0.00017 0.00009 2.00704 D14 -2.28517 0.00002 -0.00009 -0.00002 -0.00011 -2.28528 D15 -0.07736 0.00005 -0.00017 0.00041 0.00023 -0.07712 D16 2.96348 -0.00003 -0.00474 -0.00523 -0.00997 2.95351 D17 -0.14411 -0.00002 -0.00391 -0.00537 -0.00929 -0.15339 D18 0.66996 -0.00004 -0.00537 -0.00537 -0.01073 0.65923 D19 -2.43763 -0.00003 -0.00454 -0.00551 -0.01005 -2.44768 D20 -1.03903 -0.00003 -0.00503 -0.00510 -0.01013 -1.04917 D21 2.13657 -0.00001 -0.00421 -0.00524 -0.00945 2.12711 D22 3.12148 0.00001 -0.00051 -0.00064 -0.00115 3.12033 D23 -0.00832 0.00001 -0.00002 0.00018 0.00016 -0.00816 D24 -0.01320 0.00000 -0.00079 -0.00113 -0.00191 -0.01511 D25 3.14019 0.00000 -0.00029 -0.00031 -0.00060 3.13959 D26 0.00805 -0.00001 0.00002 -0.00017 -0.00016 0.00789 D27 -1.95766 0.00004 0.00068 0.00034 0.00103 -1.95663 D28 2.08169 0.00005 -0.00015 0.00054 0.00040 2.08208 D29 -3.12342 -0.00001 0.00044 0.00053 0.00097 -3.12244 D30 1.19406 0.00003 0.00111 0.00105 0.00215 1.19622 D31 -1.04978 0.00004 0.00028 0.00124 0.00152 -1.04825 D32 -1.04646 0.00001 -0.00350 0.00522 0.00173 -1.04473 D33 2.15537 0.00000 -0.00389 0.00506 0.00118 2.15654 D34 -2.79552 0.00000 -0.00345 0.00505 0.00160 -2.79392 D35 0.40631 0.00000 -0.00384 0.00489 0.00104 0.40735 D36 1.19750 0.00001 -0.00407 0.00534 0.00127 1.19877 D37 -1.88386 0.00001 -0.00446 0.00518 0.00072 -1.88314 D38 -3.09754 -0.00001 -0.00062 0.00051 -0.00011 -3.09765 D39 0.07478 0.00001 0.00013 0.00040 0.00052 0.07530 D40 -3.12226 -0.00002 0.00050 -0.00157 -0.00107 -3.12333 D41 0.07572 -0.00003 0.00014 -0.00175 -0.00160 0.07412 D42 1.30206 -0.00001 -0.00067 -0.00182 -0.00250 1.29956 D43 -2.91037 -0.00001 -0.00073 -0.00185 -0.00259 -2.91296 D44 -0.82025 -0.00002 -0.00079 -0.00191 -0.00270 -0.82295 D45 -2.90046 -0.00001 -0.00125 -0.00285 -0.00410 -2.90456 D46 -0.80952 -0.00003 -0.00136 -0.00307 -0.00443 -0.81395 D47 1.31307 -0.00001 -0.00117 -0.00290 -0.00406 1.30901 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021677 0.001800 NO RMS Displacement 0.005971 0.001200 NO Predicted change in Energy=-1.464272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424735 1.394201 0.254443 2 1 0 -0.846899 2.016963 1.072470 3 6 0 0.270205 2.181681 -0.856466 4 1 0 -0.161558 2.851133 -1.561850 5 6 0 1.491470 1.701720 -0.575168 6 1 0 2.480725 1.801452 -0.956914 7 6 0 1.015710 0.839219 0.592522 8 1 0 1.380571 1.183423 1.585946 9 6 0 -1.446775 0.397026 -0.228287 10 6 0 1.224270 -0.648434 0.504723 11 8 0 -1.437288 -0.322332 -1.195621 12 8 0 -2.512756 0.450213 0.641478 13 8 0 0.654540 -1.515048 1.123278 14 8 0 2.253289 -0.916171 -0.364022 15 6 0 2.571266 -2.319051 -0.582558 16 1 0 3.542828 -2.268735 -1.084261 17 1 0 2.625907 -2.852437 0.372165 18 1 0 1.798852 -2.751440 -1.227453 19 6 0 -3.604390 -0.478406 0.398364 20 1 0 -3.283116 -1.478792 0.707190 21 1 0 -4.400674 -0.088017 1.040019 22 1 0 -3.884772 -0.468219 -0.660056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111406 0.000000 3 C 1.528786 2.235139 0.000000 4 H 2.343253 2.846959 1.064026 0.000000 5 C 2.110607 2.877857 1.342006 2.242139 0.000000 6 H 3.174104 3.903579 2.245231 2.906791 1.065036 7 C 1.580248 2.255381 2.111291 3.174126 1.527664 8 H 2.253099 2.433119 2.862658 3.881757 2.225162 9 C 1.507300 2.162410 2.554921 3.074543 3.233549 10 C 2.637085 3.422926 3.282168 4.293974 2.600151 11 O 2.464637 3.311359 3.049695 3.439839 3.613775 12 O 2.323950 2.327131 3.603705 4.018358 4.368103 13 O 3.222334 3.838229 4.211045 5.190324 3.732662 14 O 3.590561 4.503105 3.711039 4.632370 2.734649 15 C 4.844051 5.764025 5.062262 5.929429 4.163246 16 H 5.563343 6.502953 5.528848 6.337476 4.497973 17 H 5.230125 6.021783 5.692207 6.636346 4.787979 18 H 4.932210 5.918388 5.177845 5.945069 4.511163 19 C 3.692909 3.779555 4.864478 5.175071 5.627477 20 H 4.077917 4.276550 5.335745 5.800079 5.878501 21 H 4.315343 4.130533 5.528588 5.777407 6.366266 22 H 4.034448 4.290273 4.931975 5.068891 5.798260 6 7 8 9 10 6 H 0.000000 7 C 2.339426 0.000000 8 H 2.838738 1.112876 0.000000 9 C 4.234214 2.633078 3.450181 0.000000 10 C 3.117211 1.504765 2.132880 2.960536 0.000000 11 O 4.462989 3.250209 4.236124 1.205530 3.175123 12 O 5.414384 3.550183 4.072790 1.376821 3.897576 13 O 4.319875 2.440229 2.832478 3.146153 1.207568 14 O 2.790829 2.351164 2.995382 3.928535 1.373055 15 C 4.138464 3.711500 4.288064 4.862842 2.405730 16 H 4.208408 4.342499 4.870601 5.721461 3.244372 17 H 4.842129 4.033561 4.394576 5.244645 2.615299 18 H 4.611612 4.101031 4.855237 4.630904 2.784459 19 C 6.638008 4.808239 5.387195 2.411301 4.832823 20 H 6.837478 4.885308 5.441469 2.786747 4.587703 21 H 7.410228 5.513369 5.944526 3.251058 5.678081 22 H 6.764546 5.224277 5.957876 2.622766 5.243234 11 12 13 14 15 11 O 0.000000 12 O 2.264595 0.000000 13 O 3.342994 3.758477 0.000000 14 O 3.829433 5.058975 2.264224 0.000000 15 C 4.520092 5.917294 2.688891 1.454970 0.000000 16 H 5.348125 6.858641 3.712610 2.002769 1.094609 17 H 5.036759 6.114401 2.497812 2.104743 1.094981 18 H 4.046502 5.686252 2.892067 2.078518 1.095204 19 C 2.694713 1.453651 4.442816 5.923282 6.518352 20 H 2.892261 2.078181 3.959745 5.667082 6.053369 21 H 3.719495 2.003187 5.253431 6.850722 7.497880 22 H 2.509640 2.102364 4.988135 6.161501 6.716548 16 17 18 19 20 16 H 0.000000 17 H 1.817314 0.000000 18 H 1.815202 1.803607 0.000000 19 C 7.515729 6.667332 6.083173 0.000000 20 H 7.101184 6.075829 5.584700 1.095155 0.000000 21 H 8.506898 7.580296 7.118242 1.094620 1.814929 22 H 7.654479 7.009916 6.151311 1.094975 1.803500 21 22 21 H 0.000000 22 H 1.816855 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761767 1.215910 0.429062 2 1 0 -1.384243 1.577086 1.275997 3 6 0 -0.213318 2.317565 -0.477991 4 1 0 -0.750311 2.969915 -1.124698 5 6 0 1.066971 2.105098 -0.136382 6 1 0 2.022785 2.500056 -0.390800 7 6 0 0.745035 0.974922 0.839742 8 1 0 0.940235 1.229562 1.905363 9 6 0 -1.461108 0.095418 -0.297142 10 6 0 1.329707 -0.384422 0.566503 11 8 0 -1.201823 -0.432755 -1.349333 12 8 0 -2.563874 -0.251291 0.450744 13 8 0 0.956574 -1.451381 0.991464 14 8 0 2.451158 -0.252065 -0.214591 15 6 0 3.129038 -1.482697 -0.592693 16 1 0 4.088709 -1.119681 -0.974035 17 1 0 3.250241 -2.135968 0.277670 18 1 0 2.538626 -1.976359 -1.371915 19 6 0 -3.364509 -1.361993 -0.037546 20 1 0 -2.822431 -2.292774 0.160346 21 1 0 -4.276646 -1.284088 0.562562 22 1 0 -3.563544 -1.246611 -1.108080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4182867 0.6917962 0.5484930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1600667581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000941 -0.000075 0.000186 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207119340046 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9948 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 -0.000008942 -0.000094726 -0.000214007 2 1 -0.000015096 0.000096712 0.000057897 3 6 0.000009841 -0.000008617 0.000088666 4 1 -0.000004143 -0.000000159 -0.000001582 5 6 -0.000006201 -0.000046359 -0.000034251 6 1 0.000003409 0.000007413 -0.000000389 7 6 -0.000023088 0.000088382 0.000111809 8 1 0.000001468 -0.000042821 -0.000031438 9 6 -0.000012485 -0.000038042 -0.000004885 10 6 0.000059598 0.000013097 -0.000044367 11 8 0.000002940 0.000053384 0.000032782 12 8 0.000007713 0.000017883 0.000005400 13 8 -0.000028716 -0.000039259 -0.000004619 14 8 0.000020710 0.000025005 0.000033469 15 6 -0.000032826 -0.000017696 0.000007794 16 1 0.000007835 0.000006125 -0.000016214 17 1 0.000002442 0.000012122 -0.000007627 18 1 0.000008634 -0.000015243 0.000010872 19 6 0.000010970 -0.000019200 -0.000006235 20 1 -0.000005920 -0.000002066 -0.000003239 21 1 -0.000002033 -0.000001643 0.000011654 22 1 0.000003889 0.000005707 0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214007 RMS 0.000043073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000102539 RMS 0.000019819 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.06D-06 DEPred=-1.46D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.1753D+00 8.0192D-02 Trust test= 1.40D+00 RLast= 2.67D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00194 0.00917 0.00976 0.01089 Eigenvalues --- 0.01141 0.01817 0.01960 0.02019 0.03463 Eigenvalues --- 0.03547 0.03823 0.03927 0.05115 0.06357 Eigenvalues --- 0.07164 0.07699 0.09424 0.10252 0.10279 Eigenvalues --- 0.10888 0.10918 0.10961 0.15919 0.15971 Eigenvalues --- 0.16000 0.16000 0.16002 0.16018 0.16023 Eigenvalues --- 0.16127 0.19931 0.24121 0.24803 0.24868 Eigenvalues --- 0.24927 0.25014 0.25062 0.26377 0.26844 Eigenvalues --- 0.29825 0.31846 0.32391 0.33966 0.34199 Eigenvalues --- 0.34207 0.34242 0.34247 0.34273 0.34413 Eigenvalues --- 0.36651 0.37718 0.37940 0.37998 0.38999 Eigenvalues --- 0.49576 0.50709 0.52756 1.00986 1.03164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.65797873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76375 -0.87682 0.13742 -0.01422 -0.01013 Iteration 1 RMS(Cart)= 0.00914721 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00007315 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10025 0.00010 -0.00066 0.00001 -0.00064 2.09961 R2 2.88899 -0.00005 0.00012 -0.00029 -0.00018 2.88881 R3 2.98624 0.00003 0.00044 -0.00029 0.00015 2.98639 R4 2.84838 -0.00003 0.00057 -0.00020 0.00037 2.84875 R5 2.01072 0.00000 -0.00001 -0.00001 -0.00002 2.01070 R6 2.53602 0.00000 0.00006 -0.00016 -0.00010 2.53593 R7 2.01263 0.00000 0.00002 0.00000 0.00002 2.01264 R8 2.88687 -0.00001 0.00003 -0.00015 -0.00012 2.88674 R9 2.10303 -0.00004 0.00025 -0.00009 0.00016 2.10319 R10 2.84359 0.00002 -0.00010 -0.00030 -0.00040 2.84320 R11 2.27812 -0.00006 0.00012 -0.00005 0.00007 2.27820 R12 2.60181 0.00000 -0.00036 -0.00017 -0.00053 2.60128 R13 2.28197 0.00004 0.00002 -0.00003 -0.00001 2.28196 R14 2.59470 -0.00001 0.00010 0.00006 0.00016 2.59486 R15 2.74700 0.00000 0.00015 -0.00004 0.00011 2.74711 R16 2.74950 0.00001 -0.00002 -0.00012 -0.00014 2.74935 R17 2.06851 0.00001 0.00001 0.00003 0.00004 2.06856 R18 2.06921 -0.00001 0.00000 -0.00005 -0.00005 2.06917 R19 2.06964 -0.00001 0.00002 -0.00004 -0.00002 2.06961 R20 2.06954 0.00000 0.00002 0.00000 0.00002 2.06956 R21 2.06853 0.00001 0.00000 0.00000 -0.00001 2.06853 R22 2.06920 -0.00001 -0.00003 -0.00005 -0.00008 2.06913 A1 2.00301 -0.00002 0.00061 0.00003 0.00064 2.00365 A2 1.96662 -0.00002 0.00072 -0.00007 0.00065 1.96727 A3 1.92715 0.00000 -0.00033 0.00002 -0.00031 1.92684 A4 1.49273 -0.00001 -0.00007 0.00004 -0.00004 1.49269 A5 2.00014 0.00002 -0.00009 0.00019 0.00010 2.00024 A6 2.04233 0.00001 -0.00072 -0.00021 -0.00094 2.04139 A7 2.24128 -0.00001 -0.00006 -0.00003 -0.00009 2.24119 A8 1.64801 0.00002 0.00004 0.00001 0.00005 1.64806 A9 2.39389 -0.00001 0.00003 0.00001 0.00004 2.39393 A10 2.39891 0.00000 0.00000 0.00007 0.00008 2.39899 A11 1.64961 -0.00001 0.00009 -0.00005 0.00004 1.64965 A12 2.23459 0.00001 -0.00010 -0.00003 -0.00013 2.23447 A13 1.49278 -0.00001 -0.00006 0.00000 -0.00006 1.49272 A14 1.96189 0.00001 -0.00061 -0.00004 -0.00065 1.96124 A15 2.04999 0.00002 0.00042 0.00044 0.00087 2.05085 A16 1.98842 0.00001 -0.00019 0.00009 -0.00011 1.98832 A17 2.06055 -0.00002 -0.00004 -0.00037 -0.00042 2.06013 A18 1.88854 -0.00001 0.00034 -0.00007 0.00027 1.88880 A19 2.27367 -0.00001 -0.00037 -0.00023 -0.00060 2.27307 A20 1.87246 -0.00002 0.00017 -0.00004 0.00012 1.87258 A21 2.13654 0.00002 0.00020 0.00027 0.00048 2.13702 A22 2.23218 0.00002 0.00021 0.00047 0.00069 2.23287 A23 1.91088 -0.00001 -0.00003 -0.00036 -0.00039 1.91049 A24 2.13855 -0.00001 -0.00018 -0.00011 -0.00028 2.13827 A25 2.03878 0.00000 0.00020 -0.00013 0.00007 2.03885 A26 2.03402 -0.00002 0.00014 -0.00021 -0.00007 2.03394 A27 1.79107 -0.00001 -0.00003 -0.00016 -0.00020 1.79088 A28 1.92797 -0.00001 -0.00015 -0.00023 -0.00038 1.92759 A29 1.89123 0.00003 0.00028 0.00034 0.00062 1.89185 A30 1.95814 0.00001 -0.00012 0.00004 -0.00008 1.95806 A31 1.95438 -0.00001 -0.00009 0.00003 -0.00006 1.95432 A32 1.93509 -0.00001 0.00011 -0.00002 0.00010 1.93518 A33 1.89239 0.00001 0.00006 0.00007 0.00012 1.89251 A34 1.79304 0.00000 -0.00011 -0.00012 -0.00023 1.79281 A35 1.92624 -0.00001 -0.00015 -0.00015 -0.00030 1.92594 A36 1.95399 -0.00001 -0.00002 0.00001 -0.00001 1.95398 A37 1.93499 0.00000 0.00015 0.00007 0.00022 1.93521 A38 1.95738 0.00000 0.00005 0.00010 0.00016 1.95754 D1 -1.16781 -0.00001 0.00131 0.00026 0.00156 -1.16625 D2 1.97912 -0.00001 0.00095 0.00006 0.00102 1.98014 D3 -3.13905 0.00001 0.00048 0.00031 0.00079 -3.13826 D4 0.00789 0.00002 0.00013 0.00012 0.00024 0.00813 D5 1.08936 0.00000 0.00133 0.00050 0.00183 1.09119 D6 -2.04689 0.00000 0.00098 0.00031 0.00129 -2.04560 D7 -2.01412 0.00001 -0.00083 -0.00014 -0.00097 -2.01509 D8 -0.02326 0.00002 -0.00112 -0.00005 -0.00117 -0.02443 D9 2.18490 0.00003 -0.00083 0.00020 -0.00063 2.18426 D10 -0.00693 -0.00001 -0.00011 -0.00010 -0.00021 -0.00714 D11 1.98394 0.00000 -0.00041 -0.00001 -0.00042 1.98352 D12 -2.09109 0.00001 -0.00012 0.00024 0.00012 -2.09097 D13 2.00704 0.00001 -0.00036 0.00010 -0.00026 2.00678 D14 -2.28528 0.00003 -0.00066 0.00019 -0.00047 -2.28575 D15 -0.07712 0.00004 -0.00037 0.00044 0.00007 -0.07705 D16 2.95351 -0.00001 -0.00679 -0.00516 -0.01195 2.94156 D17 -0.15339 -0.00002 -0.00677 -0.00525 -0.01202 -0.16541 D18 0.65923 -0.00001 -0.00727 -0.00539 -0.01266 0.64656 D19 -2.44768 -0.00002 -0.00725 -0.00548 -0.01273 -2.46041 D20 -1.04917 -0.00002 -0.00675 -0.00543 -0.01218 -1.06135 D21 2.12711 -0.00003 -0.00672 -0.00553 -0.01225 2.11487 D22 3.12033 0.00000 -0.00086 -0.00015 -0.00100 3.11932 D23 -0.00816 -0.00002 -0.00013 -0.00012 -0.00025 -0.00841 D24 -0.01511 0.00001 -0.00126 -0.00037 -0.00163 -0.01675 D25 3.13959 -0.00001 -0.00054 -0.00034 -0.00088 3.13871 D26 0.00789 0.00002 0.00013 0.00012 0.00024 0.00814 D27 -1.95663 0.00001 0.00085 0.00016 0.00100 -1.95563 D28 2.08208 0.00003 0.00057 0.00055 0.00112 2.08321 D29 -3.12244 0.00000 0.00075 0.00014 0.00089 -3.12156 D30 1.19622 -0.00001 0.00147 0.00018 0.00164 1.19786 D31 -1.04825 0.00002 0.00120 0.00057 0.00177 -1.04649 D32 -1.04473 0.00000 0.00248 0.00755 0.01003 -1.03470 D33 2.15654 0.00000 0.00237 0.00740 0.00977 2.16631 D34 -2.79392 0.00001 0.00231 0.00750 0.00982 -2.78410 D35 0.40735 0.00001 0.00220 0.00735 0.00956 0.41691 D36 1.19877 0.00002 0.00229 0.00779 0.01008 1.20885 D37 -1.88314 0.00002 0.00218 0.00764 0.00982 -1.87332 D38 -3.09765 0.00002 0.00035 0.00085 0.00120 -3.09645 D39 0.07530 0.00000 0.00038 0.00078 0.00116 0.07646 D40 -3.12333 -0.00001 -0.00081 -0.00124 -0.00205 -3.12538 D41 0.07412 -0.00002 -0.00092 -0.00141 -0.00233 0.07179 D42 1.29956 -0.00001 -0.00187 -0.00210 -0.00397 1.29560 D43 -2.91296 -0.00001 -0.00192 -0.00211 -0.00404 -2.91699 D44 -0.82295 -0.00001 -0.00199 -0.00213 -0.00412 -0.82707 D45 -2.90456 -0.00001 -0.00302 -0.00341 -0.00644 -2.91099 D46 -0.81395 -0.00002 -0.00325 -0.00357 -0.00682 -0.82077 D47 1.30901 -0.00002 -0.00302 -0.00351 -0.00654 1.30247 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.031468 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-1.142886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425708 1.398217 0.251671 2 1 0 -0.846962 2.020437 1.070116 3 6 0 0.272076 2.185003 -0.857818 4 1 0 -0.157295 2.857294 -1.561947 5 6 0 1.491643 1.700583 -0.577041 6 1 0 2.481213 1.797008 -0.958845 7 6 0 1.012946 0.838193 0.589446 8 1 0 1.378153 1.180588 1.583461 9 6 0 -1.449888 0.403797 -0.232814 10 6 0 1.218107 -0.649611 0.499824 11 8 0 -1.445904 -0.306132 -1.207177 12 8 0 -2.509175 0.446771 0.645210 13 8 0 0.639965 -1.516784 1.109720 14 8 0 2.255218 -0.917527 -0.359326 15 6 0 2.573411 -2.320477 -0.576593 16 1 0 3.546750 -2.270365 -1.074910 17 1 0 2.624811 -2.853334 0.378577 18 1 0 1.803354 -2.753267 -1.224014 19 6 0 -3.600409 -0.482486 0.402384 20 1 0 -3.273066 -1.485406 0.696292 21 1 0 -4.391157 -0.101944 1.056671 22 1 0 -3.891412 -0.460610 -0.652945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111065 0.000000 3 C 1.528693 2.235231 0.000000 4 H 2.343109 2.846704 1.064017 0.000000 5 C 2.110550 2.878281 1.341954 2.242101 0.000000 6 H 3.174046 3.904273 2.245224 2.906830 1.065045 7 C 1.580330 2.255660 2.111245 3.174070 1.527598 8 H 2.252763 2.433106 2.862184 3.881048 2.225093 9 C 1.507496 2.162100 2.555091 3.075230 3.233071 10 C 2.637671 3.423288 3.282256 4.294300 2.599591 11 O 2.464517 3.310245 3.046189 3.434187 3.612916 12 O 2.323996 2.328074 3.607756 4.026600 4.367206 13 O 3.220114 3.837246 4.208298 5.187098 3.731215 14 O 3.594906 4.505381 3.715782 4.638511 2.735862 15 C 4.848651 5.766640 5.067009 5.936075 4.164029 16 H 5.567651 6.505139 5.533618 6.344292 4.498863 17 H 5.234258 6.023710 5.696391 6.642064 4.789095 18 H 4.937730 5.922454 5.183186 5.952876 4.511376 19 C 3.693032 3.780472 4.868239 5.183412 5.626194 20 H 4.076815 4.279797 5.334341 5.802303 5.871486 21 H 4.315472 4.131102 5.535444 5.791359 6.365961 22 H 4.035427 4.288731 4.937193 5.077244 5.801189 6 7 8 9 10 6 H 0.000000 7 C 2.339303 0.000000 8 H 2.839019 1.112958 0.000000 9 C 4.233404 2.632558 3.449649 0.000000 10 C 3.115942 1.504555 2.132959 2.960511 0.000000 11 O 4.461739 3.253195 4.239492 1.205569 3.182576 12 O 5.412957 3.544243 4.065725 1.376540 3.887908 13 O 4.318607 2.440434 2.836400 3.139827 1.207563 14 O 2.789120 2.350736 2.990944 3.935697 1.373141 15 C 4.136218 3.711050 4.283915 4.871015 2.405683 16 H 4.206229 4.342048 4.866090 5.729456 3.244874 17 H 4.840971 4.033603 4.390721 5.252226 2.617233 18 H 4.608124 4.100240 4.851590 4.640378 2.781995 19 C 6.635899 4.802315 5.380226 2.411165 4.822398 20 H 6.828282 4.876518 5.434007 2.785014 4.572503 21 H 7.409304 5.505133 5.933577 3.251094 5.663379 22 H 6.767625 5.223327 5.955112 2.623880 5.241353 11 12 13 14 15 11 O 0.000000 12 O 2.264673 0.000000 13 O 3.344330 3.740107 0.000000 14 O 3.845902 5.056663 2.264121 0.000000 15 C 4.539836 5.914655 2.688454 1.454896 0.000000 16 H 5.366778 6.856812 3.713475 2.002571 1.094633 17 H 5.057033 6.108977 2.502109 2.104388 1.094956 18 H 4.067731 5.686136 2.885945 2.078896 1.095193 19 C 2.695121 1.453710 4.421637 5.920965 6.515570 20 H 2.890052 2.078328 3.934936 5.656743 6.041429 21 H 3.720378 2.003059 5.226546 6.844306 7.489636 22 H 2.512278 2.102171 4.975527 6.170578 6.727471 16 17 18 19 20 16 H 0.000000 17 H 1.817264 0.000000 18 H 1.815174 1.803636 0.000000 19 C 7.514040 6.661445 6.082949 0.000000 20 H 7.089655 6.062766 5.573606 1.095164 0.000000 21 H 8.500357 7.566622 7.113579 1.094617 1.814929 22 H 7.666780 7.017858 6.165448 1.094934 1.803608 21 22 21 H 0.000000 22 H 1.816913 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762407 1.217805 0.431107 2 1 0 -1.384065 1.576543 1.279231 3 6 0 -0.211702 2.321399 -0.472058 4 1 0 -0.747533 2.977903 -1.115501 5 6 0 1.068229 2.104276 -0.132241 6 1 0 2.024990 2.497163 -0.386347 7 6 0 0.744095 0.971518 0.840051 8 1 0 0.939935 1.222297 1.906556 9 6 0 -1.463839 0.100884 -0.298978 10 6 0 1.326331 -0.387623 0.561800 11 8 0 -1.211519 -0.416113 -1.358433 12 8 0 -2.557945 -0.257459 0.455598 13 8 0 0.946372 -1.456770 0.975037 14 8 0 2.454886 -0.252898 -0.208739 15 6 0 3.133514 -1.482630 -0.588141 16 1 0 4.094527 -1.118671 -0.965247 17 1 0 3.251765 -2.137989 0.281025 18 1 0 2.545891 -1.974368 -1.370663 19 6 0 -3.357503 -1.368107 -0.034750 20 1 0 -2.807415 -2.297525 0.146827 21 1 0 -4.262711 -1.302085 0.577154 22 1 0 -3.570043 -1.242482 -1.101486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4173118 0.6924640 0.5484164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1724902064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001620 -0.000005 0.000028 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207121024756 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9948 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 -0.000032358 -0.000313499 -0.000328306 2 1 -0.000016571 0.000183771 0.000163133 3 6 -0.000031951 0.000072632 0.000092346 4 1 -0.000007979 -0.000012313 -0.000031586 5 6 0.000065956 -0.000051094 -0.000081281 6 1 0.000011228 0.000028194 0.000012944 7 6 -0.000044814 0.000234296 0.000199731 8 1 0.000025204 -0.000076577 -0.000051089 9 6 0.000124814 -0.000026492 -0.000109630 10 6 -0.000000814 -0.000077816 -0.000033886 11 8 -0.000025557 0.000066404 0.000075604 12 8 -0.000100590 0.000022688 0.000068445 13 8 -0.000008270 -0.000033860 -0.000001529 14 8 0.000040770 0.000049077 0.000035487 15 6 -0.000018103 -0.000037461 -0.000005415 16 1 0.000009127 0.000004724 -0.000018244 17 1 -0.000007044 0.000004079 -0.000011118 18 1 0.000005926 -0.000019421 0.000017613 19 6 0.000032027 0.000002307 0.000000736 20 1 -0.000009348 -0.000007870 -0.000007164 21 1 -0.000009870 -0.000006908 0.000008672 22 1 -0.000001784 -0.000004862 0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328306 RMS 0.000085025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000229367 RMS 0.000035401 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.68D-06 DEPred=-1.14D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.1753D+00 1.2421D-01 Trust test= 1.47D+00 RLast= 4.14D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00175 0.00914 0.00976 0.01082 Eigenvalues --- 0.01143 0.01859 0.01982 0.02020 0.03465 Eigenvalues --- 0.03527 0.03883 0.03943 0.04932 0.06336 Eigenvalues --- 0.07097 0.07706 0.10092 0.10278 0.10365 Eigenvalues --- 0.10878 0.10919 0.10962 0.15903 0.15970 Eigenvalues --- 0.16000 0.16001 0.16002 0.16017 0.16028 Eigenvalues --- 0.16157 0.19941 0.24126 0.24837 0.24884 Eigenvalues --- 0.24968 0.25020 0.25111 0.26484 0.26848 Eigenvalues --- 0.29925 0.31933 0.32390 0.34072 0.34209 Eigenvalues --- 0.34234 0.34247 0.34249 0.34274 0.34508 Eigenvalues --- 0.37403 0.37879 0.37983 0.38377 0.41392 Eigenvalues --- 0.50676 0.50929 0.55342 1.00965 1.03802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.59071099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91848 -0.92735 -0.25889 0.21154 0.05623 Iteration 1 RMS(Cart)= 0.01025848 RMS(Int)= 0.00005912 Iteration 2 RMS(Cart)= 0.00009364 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09961 0.00023 -0.00022 0.00025 0.00003 2.09964 R2 2.88881 -0.00001 -0.00016 0.00005 -0.00010 2.88871 R3 2.98639 0.00003 0.00019 -0.00008 0.00010 2.98649 R4 2.84875 -0.00005 0.00028 -0.00010 0.00018 2.84893 R5 2.01070 0.00002 -0.00001 0.00005 0.00004 2.01074 R6 2.53593 0.00005 -0.00003 0.00006 0.00002 2.53595 R7 2.01264 0.00001 0.00003 0.00000 0.00003 2.01267 R8 2.88674 0.00005 -0.00004 0.00018 0.00014 2.88688 R9 2.10319 -0.00006 0.00008 -0.00009 -0.00001 2.10318 R10 2.84320 0.00011 -0.00018 0.00016 -0.00002 2.84318 R11 2.27820 -0.00010 0.00001 -0.00003 -0.00002 2.27818 R12 2.60128 0.00012 -0.00034 0.00013 -0.00021 2.60107 R13 2.28196 0.00003 -0.00001 -0.00001 -0.00001 2.28195 R14 2.59486 0.00001 0.00019 0.00003 0.00022 2.59508 R15 2.74711 0.00000 0.00010 -0.00002 0.00009 2.74720 R16 2.74935 0.00005 -0.00006 0.00004 -0.00002 2.74933 R17 2.06856 0.00002 0.00006 0.00002 0.00008 2.06864 R18 2.06917 -0.00001 -0.00004 -0.00003 -0.00008 2.06909 R19 2.06961 -0.00001 -0.00003 -0.00002 -0.00004 2.06957 R20 2.06956 0.00000 0.00002 0.00001 0.00003 2.06959 R21 2.06853 0.00001 0.00001 0.00001 0.00001 2.06854 R22 2.06913 0.00000 -0.00007 -0.00001 -0.00008 2.06905 A1 2.00365 -0.00004 0.00029 -0.00035 -0.00006 2.00358 A2 1.96727 -0.00004 0.00039 -0.00047 -0.00009 1.96718 A3 1.92684 0.00002 -0.00009 -0.00007 -0.00016 1.92669 A4 1.49269 0.00000 -0.00003 0.00006 0.00003 1.49272 A5 2.00024 0.00002 0.00003 0.00066 0.00069 2.00093 A6 2.04139 0.00003 -0.00055 0.00018 -0.00037 2.04102 A7 2.24119 0.00000 -0.00009 0.00005 -0.00004 2.24115 A8 1.64806 0.00002 0.00007 -0.00002 0.00005 1.64811 A9 2.39393 -0.00001 0.00002 -0.00003 -0.00002 2.39391 A10 2.39899 0.00001 0.00010 -0.00001 0.00008 2.39907 A11 1.64965 -0.00002 0.00001 -0.00003 -0.00003 1.64962 A12 2.23447 0.00002 -0.00011 0.00005 -0.00006 2.23441 A13 1.49272 0.00000 -0.00005 -0.00001 -0.00006 1.49266 A14 1.96124 0.00004 -0.00029 0.00018 -0.00011 1.96113 A15 2.05085 -0.00001 0.00087 -0.00012 0.00076 2.05161 A16 1.98832 0.00001 -0.00016 0.00036 0.00020 1.98851 A17 2.06013 -0.00001 -0.00040 -0.00034 -0.00075 2.05938 A18 1.88880 -0.00002 0.00002 -0.00003 -0.00001 1.88879 A19 2.27307 0.00002 -0.00049 0.00005 -0.00043 2.27264 A20 1.87258 0.00000 0.00010 -0.00001 0.00009 1.87267 A21 2.13702 -0.00002 0.00038 -0.00005 0.00033 2.13735 A22 2.23287 0.00003 0.00072 0.00011 0.00083 2.23370 A23 1.91049 -0.00001 -0.00043 -0.00003 -0.00046 1.91003 A24 2.13827 -0.00002 -0.00027 -0.00009 -0.00036 2.13791 A25 2.03885 -0.00002 0.00002 -0.00004 -0.00002 2.03883 A26 2.03394 -0.00002 -0.00010 0.00000 -0.00010 2.03384 A27 1.79088 -0.00001 -0.00014 -0.00008 -0.00022 1.79066 A28 1.92759 -0.00001 -0.00030 -0.00014 -0.00044 1.92715 A29 1.89185 0.00003 0.00058 0.00020 0.00078 1.89263 A30 1.95806 0.00001 -0.00007 0.00007 0.00000 1.95806 A31 1.95432 0.00000 -0.00004 -0.00001 -0.00006 1.95427 A32 1.93518 -0.00002 -0.00002 -0.00003 -0.00005 1.93513 A33 1.89251 0.00002 0.00013 0.00008 0.00021 1.89272 A34 1.79281 0.00001 -0.00014 -0.00001 -0.00014 1.79267 A35 1.92594 0.00000 -0.00022 -0.00005 -0.00027 1.92567 A36 1.95398 -0.00001 -0.00002 -0.00005 -0.00007 1.95391 A37 1.93521 -0.00001 0.00011 0.00001 0.00012 1.93532 A38 1.95754 0.00000 0.00012 0.00001 0.00013 1.95767 D1 -1.16625 -0.00004 0.00107 -0.00101 0.00007 -1.16618 D2 1.98014 -0.00002 0.00069 -0.00078 -0.00010 1.98004 D3 -3.13826 0.00001 0.00063 -0.00047 0.00015 -3.13810 D4 0.00813 0.00003 0.00024 -0.00025 -0.00001 0.00812 D5 1.09119 -0.00003 0.00125 -0.00080 0.00044 1.09164 D6 -2.04560 -0.00001 0.00086 -0.00058 0.00028 -2.04533 D7 -2.01509 0.00002 -0.00056 0.00063 0.00008 -2.01502 D8 -0.02443 0.00004 -0.00078 0.00103 0.00025 -0.02418 D9 2.18426 0.00003 -0.00024 0.00105 0.00081 2.18507 D10 -0.00714 -0.00002 -0.00021 0.00022 0.00001 -0.00713 D11 1.98352 -0.00001 -0.00044 0.00062 0.00019 1.98370 D12 -2.09097 -0.00001 0.00010 0.00064 0.00074 -2.09023 D13 2.00678 0.00001 -0.00028 0.00103 0.00075 2.00753 D14 -2.28575 0.00003 -0.00050 0.00143 0.00093 -2.28482 D15 -0.07705 0.00002 0.00003 0.00145 0.00149 -0.07557 D16 2.94156 -0.00001 -0.00898 -0.00422 -0.01320 2.92836 D17 -0.16541 -0.00001 -0.00885 -0.00419 -0.01303 -0.17845 D18 0.64656 0.00001 -0.00933 -0.00425 -0.01358 0.63298 D19 -2.46041 0.00000 -0.00920 -0.00422 -0.01341 -2.47383 D20 -1.06135 -0.00003 -0.00901 -0.00481 -0.01382 -1.07517 D21 2.11487 -0.00003 -0.00888 -0.00477 -0.01366 2.10121 D22 3.11932 0.00000 -0.00067 0.00026 -0.00041 3.11891 D23 -0.00841 -0.00003 -0.00025 0.00026 0.00001 -0.00840 D24 -0.01675 0.00001 -0.00111 0.00052 -0.00060 -0.01734 D25 3.13871 -0.00001 -0.00069 0.00052 -0.00018 3.13853 D26 0.00814 0.00003 0.00024 -0.00025 -0.00001 0.00813 D27 -1.95563 -0.00002 0.00059 -0.00048 0.00012 -1.95551 D28 2.08321 0.00002 0.00114 -0.00046 0.00067 2.08388 D29 -3.12156 0.00000 0.00060 -0.00025 0.00035 -3.12121 D30 1.19786 -0.00004 0.00095 -0.00048 0.00048 1.19834 D31 -1.04649 0.00000 0.00149 -0.00046 0.00103 -1.04546 D32 -1.03470 -0.00001 0.01117 0.00066 0.01182 -1.02288 D33 2.16631 0.00000 0.01081 0.00085 0.01166 2.17797 D34 -2.78410 0.00000 0.01093 0.00096 0.01189 -2.77222 D35 0.41691 0.00001 0.01057 0.00115 0.01172 0.42863 D36 1.20885 0.00002 0.01151 0.00078 0.01229 1.22114 D37 -1.87332 0.00003 0.01115 0.00097 0.01212 -1.86119 D38 -3.09645 0.00002 0.00115 0.00049 0.00164 -3.09481 D39 0.07646 0.00001 0.00129 0.00052 0.00180 0.07826 D40 -3.12538 0.00000 -0.00189 -0.00023 -0.00212 -3.12750 D41 0.07179 0.00000 -0.00227 -0.00006 -0.00233 0.06946 D42 1.29560 -0.00001 -0.00333 -0.00135 -0.00467 1.29092 D43 -2.91699 -0.00001 -0.00336 -0.00137 -0.00473 -2.92172 D44 -0.82707 0.00000 -0.00341 -0.00138 -0.00478 -0.83186 D45 -2.91099 -0.00001 -0.00530 -0.00265 -0.00795 -2.91894 D46 -0.82077 -0.00001 -0.00560 -0.00268 -0.00828 -0.82905 D47 1.30247 -0.00002 -0.00544 -0.00267 -0.00812 1.29436 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035431 0.001800 NO RMS Displacement 0.010261 0.001200 NO Predicted change in Energy=-8.522128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426963 1.401965 0.248023 2 1 0 -0.846701 2.024353 1.067142 3 6 0 0.274183 2.188155 -0.859691 4 1 0 -0.152496 2.863036 -1.563013 5 6 0 1.491995 1.699373 -0.578805 6 1 0 2.482136 1.792923 -0.959891 7 6 0 1.009635 0.836683 0.586043 8 1 0 1.375014 1.176253 1.580957 9 6 0 -1.454004 0.411024 -0.237826 10 6 0 1.211328 -0.651414 0.493642 11 8 0 -1.456950 -0.288765 -1.219488 12 8 0 -2.505876 0.443658 0.649335 13 8 0 0.623306 -1.519648 1.092466 14 8 0 2.258551 -0.918902 -0.353480 15 6 0 2.577270 -2.321842 -0.569963 16 1 0 3.552906 -2.271570 -1.063845 17 1 0 2.624391 -2.854668 0.385400 18 1 0 1.810336 -2.754868 -1.220885 19 6 0 -3.596935 -0.486119 0.407437 20 1 0 -3.263335 -1.491613 0.685120 21 1 0 -4.381247 -0.116177 1.075420 22 1 0 -3.899875 -0.451889 -0.644155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111082 0.000000 3 C 1.528637 2.235150 0.000000 4 H 2.343056 2.846581 1.064040 0.000000 5 C 2.110568 2.878238 1.341966 2.242126 0.000000 6 H 3.174076 3.904302 2.245285 2.906920 1.065061 7 C 1.580384 2.255659 2.111282 3.174129 1.527670 8 H 2.252727 2.432961 2.862261 3.881117 2.225289 9 C 1.507589 2.162080 2.555688 3.076102 3.233422 10 C 2.638312 3.424050 3.282210 4.294322 2.599060 11 O 2.464352 3.309320 3.043257 3.428332 3.613786 12 O 2.324066 2.329382 3.612362 4.035625 4.366706 13 O 3.217448 3.836862 4.204832 5.182794 3.729593 14 O 3.600030 4.508160 3.721259 4.645338 2.737469 15 C 4.853994 5.770018 5.072300 5.943125 4.165101 16 H 5.572721 6.507888 5.539030 6.351641 4.500111 17 H 5.239137 6.026450 5.701210 6.648274 4.790751 18 H 4.943931 5.927552 5.188806 5.960755 4.511526 19 C 3.693101 3.781729 4.872670 5.192655 5.625501 20 H 4.075396 4.283466 5.333026 5.804686 5.864560 21 H 4.315750 4.132185 5.543251 5.806838 6.366133 22 H 4.036567 4.287445 4.943587 5.086834 5.805555 6 7 8 9 10 6 H 0.000000 7 C 2.339351 0.000000 8 H 2.839350 1.112953 0.000000 9 C 4.233700 2.632387 3.449187 0.000000 10 C 3.114882 1.504544 2.132936 2.961050 0.000000 11 O 4.462871 3.257395 4.243677 1.205560 3.191558 12 O 5.412059 3.537978 4.057822 1.376428 3.878277 13 O 4.317469 2.440904 2.841051 3.132473 1.207556 14 O 2.787780 2.350441 2.985358 3.945268 1.373259 15 C 4.134294 3.710810 4.278849 4.881603 2.405698 16 H 4.204457 4.341843 4.860625 5.740015 3.245560 17 H 4.840469 4.034076 4.386186 5.261792 2.619693 18 H 4.604545 4.099433 4.847013 4.652439 2.779016 19 C 6.634660 4.796060 5.372235 2.411096 4.811876 20 H 6.819433 4.867140 5.425340 2.783080 4.556886 21 H 7.408992 5.496275 5.921189 3.251355 5.648171 22 H 6.772661 5.222748 5.952010 2.625264 5.240114 11 12 13 14 15 11 O 0.000000 12 O 2.264771 0.000000 13 O 3.344798 3.720580 0.000000 14 O 3.866780 5.055884 2.263997 0.000000 15 C 4.564013 5.913802 2.687966 1.454885 0.000000 16 H 5.390213 6.856842 3.714515 2.002420 1.094675 17 H 5.081030 6.104773 2.507301 2.104037 1.094916 18 H 4.093510 5.688407 2.878611 2.079437 1.095171 19 C 2.695435 1.453757 4.398623 5.920558 6.515060 20 H 2.887456 2.078532 3.908030 5.647823 6.031350 21 H 3.721277 2.002993 5.197651 6.839081 7.482860 22 H 2.515055 2.101988 4.961364 6.182944 6.742080 16 17 18 19 20 16 H 0.000000 17 H 1.817266 0.000000 18 H 1.815156 1.803551 0.000000 19 C 7.514835 6.656982 6.085823 0.000000 20 H 7.080138 6.050873 5.565142 1.095178 0.000000 21 H 8.495467 7.553438 7.111357 1.094625 1.814906 22 H 7.683185 7.028469 6.184079 1.094892 1.803658 21 22 21 H 0.000000 22 H 1.816964 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762955 1.219464 0.432756 2 1 0 -1.383432 1.576396 1.282527 3 6 0 -0.209553 2.325298 -0.465915 4 1 0 -0.743845 2.985942 -1.106433 5 6 0 1.069901 2.103478 -0.127294 6 1 0 2.027689 2.494699 -0.380166 7 6 0 0.743013 0.967492 0.840412 8 1 0 0.939540 1.213184 1.907969 9 6 0 -1.467348 0.106675 -0.300971 10 6 0 1.322886 -0.391367 0.555978 11 8 0 -1.223509 -0.398573 -1.368043 12 8 0 -2.552123 -0.263559 0.461095 13 8 0 0.934998 -1.463164 0.954706 14 8 0 2.460178 -0.253511 -0.201255 15 6 0 3.139902 -1.482033 -0.582565 16 1 0 4.102591 -1.116769 -0.954216 17 1 0 3.254343 -2.140297 0.284864 18 1 0 2.555856 -1.971221 -1.369320 19 6 0 -3.350861 -1.374140 -0.030878 20 1 0 -2.792464 -2.301910 0.132985 21 1 0 -4.248154 -1.320841 0.593804 22 1 0 -3.578382 -1.237931 -1.093172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167936 0.6928257 0.5480690 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1610641557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001784 -0.000016 0.000048 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207122554581 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9948 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 -0.000035021 -0.000366315 -0.000297078 2 1 -0.000010613 0.000168520 0.000155412 3 6 -0.000019730 0.000066629 0.000096920 4 1 -0.000005417 -0.000025755 -0.000037362 5 6 0.000032976 -0.000053493 -0.000071804 6 1 0.000006317 0.000037200 0.000029577 7 6 -0.000026769 0.000252079 0.000161511 8 1 0.000034917 -0.000073445 -0.000058836 9 6 0.000189260 0.000022928 -0.000129163 10 6 -0.000069955 -0.000102550 -0.000023252 11 8 -0.000035647 0.000051274 0.000075587 12 8 -0.000141374 0.000016155 0.000088395 13 8 0.000019028 0.000000292 -0.000006524 14 8 0.000051816 0.000046384 0.000033818 15 6 -0.000008161 -0.000027520 -0.000014809 16 1 0.000000551 0.000006521 -0.000011518 17 1 -0.000009968 0.000002408 -0.000008273 18 1 -0.000000632 -0.000015557 0.000017921 19 6 0.000047081 0.000019430 0.000004743 20 1 -0.000007248 -0.000009963 -0.000007844 21 1 -0.000006905 -0.000006851 0.000002806 22 1 -0.000004505 -0.000008370 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366315 RMS 0.000088974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212982 RMS 0.000034929 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.53D-06 DEPred=-8.52D-07 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.1753D+00 1.4169D-01 Trust test= 1.80D+00 RLast= 4.72D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00166 0.00910 0.00973 0.00982 Eigenvalues --- 0.01143 0.01919 0.01998 0.02089 0.03471 Eigenvalues --- 0.03534 0.03902 0.03946 0.04821 0.06233 Eigenvalues --- 0.07039 0.07704 0.10131 0.10280 0.10442 Eigenvalues --- 0.10905 0.10919 0.11090 0.15890 0.15968 Eigenvalues --- 0.16000 0.16002 0.16003 0.16018 0.16037 Eigenvalues --- 0.16136 0.19952 0.24127 0.24818 0.24894 Eigenvalues --- 0.25011 0.25042 0.25248 0.26668 0.26833 Eigenvalues --- 0.29947 0.31976 0.32386 0.34168 0.34216 Eigenvalues --- 0.34237 0.34246 0.34259 0.34276 0.34813 Eigenvalues --- 0.37143 0.37891 0.37980 0.38436 0.39158 Eigenvalues --- 0.50588 0.51478 0.54133 1.00999 1.03038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.58535796D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91440 -2.76809 0.34182 0.74806 -0.23620 Iteration 1 RMS(Cart)= 0.01028269 RMS(Int)= 0.00006030 Iteration 2 RMS(Cart)= 0.00009431 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09964 0.00021 0.00085 -0.00005 0.00081 2.10045 R2 2.88871 -0.00001 -0.00013 -0.00009 -0.00021 2.88849 R3 2.98649 -0.00001 -0.00026 0.00017 -0.00010 2.98640 R4 2.84893 -0.00009 -0.00033 -0.00010 -0.00042 2.84851 R5 2.01074 0.00001 0.00010 -0.00003 0.00007 2.01081 R6 2.53595 0.00002 0.00005 -0.00005 0.00000 2.53595 R7 2.01267 0.00000 0.00003 -0.00005 -0.00002 2.01265 R8 2.88688 0.00002 0.00030 -0.00019 0.00011 2.88699 R9 2.10318 -0.00006 -0.00029 0.00000 -0.00029 2.10288 R10 2.84318 0.00009 0.00026 -0.00003 0.00024 2.84341 R11 2.27818 -0.00009 -0.00015 0.00003 -0.00012 2.27806 R12 2.60107 0.00014 0.00021 0.00006 0.00027 2.60134 R13 2.28195 -0.00001 -0.00003 -0.00005 -0.00008 2.28187 R14 2.59508 0.00001 0.00020 0.00004 0.00024 2.59532 R15 2.74720 -0.00002 -0.00003 -0.00002 -0.00005 2.74715 R16 2.74933 0.00003 0.00006 -0.00002 0.00004 2.74937 R17 2.06864 0.00001 0.00009 -0.00003 0.00006 2.06870 R18 2.06909 -0.00001 -0.00010 0.00000 -0.00010 2.06899 R19 2.06957 0.00000 -0.00007 0.00002 -0.00005 2.06952 R20 2.06959 0.00000 0.00002 0.00003 0.00005 2.06964 R21 2.06854 0.00000 0.00003 -0.00001 0.00001 2.06855 R22 2.06905 0.00000 -0.00007 0.00001 -0.00006 2.06899 A1 2.00358 -0.00003 -0.00090 -0.00017 -0.00107 2.00251 A2 1.96718 -0.00004 -0.00107 0.00019 -0.00089 1.96629 A3 1.92669 0.00002 0.00009 -0.00008 0.00001 1.92669 A4 1.49272 0.00000 0.00014 -0.00008 0.00006 1.49279 A5 2.00093 0.00002 0.00131 -0.00006 0.00125 2.00218 A6 2.04102 0.00004 0.00039 0.00022 0.00061 2.04163 A7 2.24115 0.00000 0.00005 -0.00001 0.00004 2.24119 A8 1.64811 0.00001 0.00002 0.00004 0.00006 1.64818 A9 2.39391 -0.00001 -0.00007 -0.00003 -0.00010 2.39381 A10 2.39907 0.00001 0.00008 0.00004 0.00011 2.39918 A11 1.64962 -0.00002 -0.00013 0.00004 -0.00009 1.64953 A12 2.23441 0.00001 0.00005 -0.00008 -0.00002 2.23439 A13 1.49266 0.00001 -0.00002 0.00000 -0.00003 1.49264 A14 1.96113 0.00004 0.00059 0.00037 0.00095 1.96208 A15 2.05161 -0.00003 0.00037 -0.00030 0.00007 2.05168 A16 1.98851 0.00000 0.00061 -0.00013 0.00048 1.98899 A17 2.05938 0.00000 -0.00101 -0.00009 -0.00110 2.05829 A18 1.88879 -0.00001 -0.00036 0.00014 -0.00022 1.88857 A19 2.27264 0.00004 -0.00011 0.00001 -0.00010 2.27254 A20 1.87267 0.00000 -0.00003 0.00010 0.00007 1.87274 A21 2.13735 -0.00004 0.00012 -0.00011 0.00002 2.13737 A22 2.23370 0.00002 0.00083 0.00006 0.00089 2.23459 A23 1.91003 -0.00001 -0.00049 -0.00007 -0.00056 1.90948 A24 2.13791 -0.00001 -0.00033 0.00000 -0.00033 2.13758 A25 2.03883 -0.00005 -0.00021 -0.00011 -0.00032 2.03851 A26 2.03384 -0.00003 -0.00021 -0.00004 -0.00025 2.03359 A27 1.79066 -0.00001 -0.00025 -0.00003 -0.00029 1.79037 A28 1.92715 -0.00001 -0.00044 -0.00011 -0.00055 1.92660 A29 1.89263 0.00002 0.00077 0.00012 0.00089 1.89352 A30 1.95806 0.00001 0.00014 0.00001 0.00016 1.95822 A31 1.95427 0.00000 0.00000 0.00002 0.00003 1.95429 A32 1.93513 -0.00002 -0.00020 -0.00001 -0.00022 1.93491 A33 1.89272 0.00001 0.00025 0.00007 0.00032 1.89304 A34 1.79267 0.00001 -0.00004 -0.00002 -0.00006 1.79261 A35 1.92567 0.00001 -0.00019 0.00000 -0.00019 1.92548 A36 1.95391 -0.00001 -0.00010 -0.00001 -0.00012 1.95380 A37 1.93532 -0.00002 -0.00001 -0.00002 -0.00003 1.93530 A38 1.95767 -0.00001 0.00010 -0.00002 0.00008 1.95774 D1 -1.16618 -0.00004 -0.00190 -0.00025 -0.00216 -1.16834 D2 1.98004 -0.00002 -0.00164 -0.00015 -0.00179 1.97825 D3 -3.13810 0.00001 -0.00068 -0.00040 -0.00108 -3.13919 D4 0.00812 0.00002 -0.00042 -0.00030 -0.00071 0.00740 D5 1.09164 -0.00003 -0.00137 -0.00060 -0.00198 1.08966 D6 -2.04533 -0.00002 -0.00111 -0.00050 -0.00161 -2.04693 D7 -2.01502 0.00002 0.00140 0.00046 0.00187 -2.01315 D8 -0.02418 0.00003 0.00212 0.00035 0.00247 -0.02171 D9 2.18507 0.00002 0.00250 0.00063 0.00313 2.18820 D10 -0.00713 -0.00002 0.00037 0.00026 0.00063 -0.00650 D11 1.98370 -0.00001 0.00108 0.00015 0.00123 1.98493 D12 -2.09023 -0.00002 0.00146 0.00043 0.00189 -2.08834 D13 2.00753 0.00000 0.00198 0.00019 0.00217 2.00970 D14 -2.28482 0.00001 0.00269 0.00008 0.00277 -2.28205 D15 -0.07557 0.00001 0.00308 0.00035 0.00343 -0.07214 D16 2.92836 -0.00001 -0.01177 -0.00245 -0.01422 2.91414 D17 -0.17845 -0.00001 -0.01114 -0.00259 -0.01373 -0.19218 D18 0.63298 0.00001 -0.01176 -0.00207 -0.01382 0.61916 D19 -2.47383 0.00001 -0.01112 -0.00221 -0.01334 -2.48716 D20 -1.07517 -0.00002 -0.01289 -0.00205 -0.01494 -1.09011 D21 2.10121 -0.00002 -0.01226 -0.00220 -0.01446 2.08675 D22 3.11891 0.00000 0.00053 0.00062 0.00116 3.12007 D23 -0.00840 -0.00002 0.00043 0.00031 0.00074 -0.00766 D24 -0.01734 0.00001 0.00083 0.00075 0.00158 -0.01576 D25 3.13853 -0.00001 0.00074 0.00043 0.00117 3.13969 D26 0.00813 0.00002 -0.00042 -0.00030 -0.00072 0.00741 D27 -1.95551 -0.00003 -0.00112 -0.00068 -0.00180 -1.95731 D28 2.08388 -0.00001 -0.00021 -0.00067 -0.00088 2.08300 D29 -3.12121 0.00001 -0.00050 -0.00057 -0.00108 -3.12229 D30 1.19834 -0.00005 -0.00120 -0.00096 -0.00216 1.19618 D31 -1.04546 -0.00003 -0.00029 -0.00094 -0.00124 -1.04669 D32 -1.02288 -0.00001 0.01157 -0.00034 0.01122 -1.01166 D33 2.17797 0.00000 0.01135 -0.00009 0.01127 2.18923 D34 -2.77222 0.00000 0.01199 -0.00009 0.01190 -2.76032 D35 0.42863 0.00001 0.01178 0.00017 0.01194 0.44058 D36 1.22114 0.00001 0.01237 0.00005 0.01242 1.23356 D37 -1.86119 0.00002 0.01216 0.00030 0.01246 -1.84873 D38 -3.09481 0.00002 0.00168 0.00052 0.00220 -3.09261 D39 0.07826 0.00001 0.00226 0.00038 0.00264 0.08090 D40 -3.12750 0.00001 -0.00162 0.00028 -0.00134 -3.12884 D41 0.06946 0.00001 -0.00186 0.00052 -0.00135 0.06811 D42 1.29092 -0.00001 -0.00449 -0.00082 -0.00531 1.28561 D43 -2.92172 -0.00001 -0.00452 -0.00082 -0.00533 -2.92705 D44 -0.83186 0.00000 -0.00452 -0.00085 -0.00537 -0.83722 D45 -2.91894 -0.00001 -0.00803 -0.00206 -0.01009 -2.92903 D46 -0.82905 -0.00001 -0.00821 -0.00211 -0.01033 -0.83938 D47 1.29436 -0.00002 -0.00824 -0.00212 -0.01037 1.28399 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.036021 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-3.331570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428212 1.404967 0.243463 2 1 0 -0.846310 2.028912 1.062814 3 6 0 0.276880 2.190149 -0.862303 4 1 0 -0.146872 2.866253 -1.566276 5 6 0 1.493032 1.698404 -0.579401 6 1 0 2.484279 1.790488 -0.957929 7 6 0 1.006147 0.835243 0.583291 8 1 0 1.371189 1.171216 1.579376 9 6 0 -1.458365 0.417931 -0.243048 10 6 0 1.204482 -0.653212 0.487422 11 8 0 -1.469172 -0.272020 -1.231521 12 8 0 -2.502834 0.441038 0.653328 13 8 0 0.606406 -1.522758 1.074180 14 8 0 2.262390 -0.919781 -0.346822 15 6 0 2.581078 -2.322682 -0.563739 16 1 0 3.558469 -2.272100 -1.054182 17 1 0 2.624696 -2.855988 0.391461 18 1 0 1.816478 -2.755490 -1.217501 19 6 0 -3.593527 -0.489519 0.412942 20 1 0 -3.253666 -1.497278 0.674461 21 1 0 -4.371157 -0.130338 1.094482 22 1 0 -3.908740 -0.443488 -0.634553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111508 0.000000 3 C 1.528524 2.234643 0.000000 4 H 2.343003 2.846483 1.064077 0.000000 5 C 2.110542 2.877260 1.341965 2.242115 0.000000 6 H 3.174047 3.902957 2.245324 2.906942 1.065051 7 C 1.580334 2.255301 2.111242 3.174129 1.527729 8 H 2.253253 2.433060 2.863133 3.882369 2.225554 9 C 1.507364 2.162209 2.556425 3.076561 3.234731 10 C 2.638429 3.424999 3.281297 4.293072 2.598360 11 O 2.464033 3.308507 3.040937 3.421884 3.616972 12 O 2.324050 2.330900 3.617090 4.044610 4.366639 13 O 3.214358 3.837300 4.200504 5.177147 3.727777 14 O 3.604474 4.510641 3.725539 4.650341 2.738777 15 C 4.858268 5.773130 5.075837 5.947423 4.165721 16 H 5.576587 6.510180 5.542320 6.355664 4.500706 17 H 5.243843 6.029995 5.705056 6.652696 4.792257 18 H 4.947975 5.931339 5.191905 5.964930 4.510983 19 C 3.692833 3.783124 4.877184 5.201724 5.625374 20 H 4.073325 4.287213 5.331371 5.806330 5.857960 21 H 4.316041 4.133753 5.551389 5.822695 6.366702 22 H 4.037545 4.286291 4.950488 5.096483 5.811186 6 7 8 9 10 6 H 0.000000 7 C 2.339386 0.000000 8 H 2.839081 1.112798 0.000000 9 C 4.235494 2.632642 3.448919 0.000000 10 C 3.114256 1.504669 2.132767 2.961704 0.000000 11 O 4.467501 3.262940 4.248732 1.205499 3.201328 12 O 5.411882 3.531749 4.049541 1.376569 3.868993 13 O 4.316651 2.441502 2.845630 3.124843 1.207514 14 O 2.787158 2.350184 2.979386 3.955283 1.373386 15 C 4.133150 3.710604 4.273651 4.891922 2.405636 16 H 4.203305 4.341802 4.855537 5.750028 3.246319 17 H 4.840486 4.035057 4.381871 5.271862 2.622677 18 H 4.602092 4.097909 4.841469 4.663127 2.775045 19 C 6.634564 4.789678 5.363489 2.410955 4.801379 20 H 6.811616 4.857465 5.415627 2.780819 4.541202 21 H 7.409384 5.487173 5.907936 3.251760 5.632910 22 H 6.779816 5.222491 5.948647 2.626720 5.239070 11 12 13 14 15 11 O 0.000000 12 O 2.264854 0.000000 13 O 3.344941 3.701484 0.000000 14 O 3.889325 5.055640 2.263871 0.000000 15 C 4.588647 5.913169 2.687375 1.454904 0.000000 16 H 5.413773 6.856829 3.715658 2.002235 1.094708 17 H 5.105950 6.101682 2.513385 2.103621 1.094862 18 H 4.118655 5.689838 2.869792 2.080084 1.095144 19 C 2.695264 1.453730 4.375415 5.920653 6.514610 20 H 2.884171 2.078765 3.880796 5.639450 6.021517 21 H 3.721811 2.002927 5.168693 6.834071 7.475938 22 H 2.517392 2.101807 4.946831 6.196168 6.756784 16 17 18 19 20 16 H 0.000000 17 H 1.817344 0.000000 18 H 1.815178 1.803351 0.000000 19 C 7.515390 6.653341 6.087785 0.000000 20 H 7.070624 6.039977 5.555986 1.095207 0.000000 21 H 8.490163 7.540913 7.107990 1.094631 1.814864 22 H 7.699293 7.039790 6.201879 1.094862 1.803639 21 22 21 H 0.000000 22 H 1.816990 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762803 1.220933 0.433287 2 1 0 -1.382123 1.577818 1.284477 3 6 0 -0.205789 2.328393 -0.460947 4 1 0 -0.737721 2.992220 -1.100199 5 6 0 1.072753 2.102587 -0.121519 6 1 0 2.031698 2.492970 -0.371239 7 6 0 0.742100 0.963365 0.841185 8 1 0 0.939166 1.203183 1.909815 9 6 0 -1.470958 0.112599 -0.303096 10 6 0 1.319345 -0.395338 0.550076 11 8 0 -1.236705 -0.381725 -1.377338 12 8 0 -2.546666 -0.268334 0.466764 13 8 0 0.923203 -1.469662 0.933467 14 8 0 2.465721 -0.254410 -0.192992 15 6 0 3.145677 -1.481890 -0.577310 16 1 0 4.109629 -1.115514 -0.944664 17 1 0 3.257087 -2.143187 0.288136 18 1 0 2.564070 -1.968334 -1.367530 19 6 0 -3.344750 -1.378990 -0.026021 20 1 0 -2.778393 -2.304891 0.120351 21 1 0 -4.233765 -1.338157 0.611318 22 1 0 -3.587514 -1.233008 -1.083602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165699 0.6930938 0.5477003 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1497561197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001702 -0.000049 0.000202 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124043773 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9948 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 -0.000021437 -0.000147749 -0.000056433 2 1 0.000001510 0.000040207 0.000044446 3 6 -0.000001797 0.000060174 0.000021647 4 1 -0.000003303 -0.000021401 -0.000023072 5 6 0.000012483 -0.000032329 -0.000046265 6 1 0.000006095 0.000024838 0.000021955 7 6 0.000016425 0.000103930 0.000058032 8 1 0.000010532 -0.000021007 -0.000019527 9 6 0.000084963 0.000040108 -0.000044776 10 6 -0.000078415 -0.000059123 -0.000005467 11 8 -0.000016742 -0.000003411 0.000014517 12 8 -0.000068947 -0.000000816 0.000036872 13 8 0.000019126 0.000013966 -0.000005621 14 8 0.000039224 0.000012715 0.000018752 15 6 -0.000000884 -0.000002302 -0.000018440 16 1 -0.000005812 0.000001370 -0.000002829 17 1 -0.000000317 0.000001155 0.000000211 18 1 -0.000004519 -0.000010385 0.000007391 19 6 0.000021033 0.000013173 0.000008394 20 1 -0.000002292 -0.000005891 -0.000004828 21 1 -0.000002569 -0.000003058 -0.000001332 22 1 -0.000004356 -0.000004164 -0.000003626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147749 RMS 0.000035923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000066439 RMS 0.000014009 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.49D-06 DEPred=-3.33D-07 R= 4.47D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 1.1753D+00 1.5145D-01 Trust test= 4.47D+00 RLast= 5.05D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00162 0.00771 0.00930 0.00977 Eigenvalues --- 0.01140 0.01912 0.01997 0.02066 0.03470 Eigenvalues --- 0.03528 0.03885 0.03934 0.04928 0.06181 Eigenvalues --- 0.07027 0.07698 0.09212 0.10259 0.10280 Eigenvalues --- 0.10900 0.10919 0.11038 0.15872 0.15965 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16020 Eigenvalues --- 0.16089 0.19850 0.24130 0.24688 0.24903 Eigenvalues --- 0.25013 0.25041 0.25112 0.26738 0.26878 Eigenvalues --- 0.30022 0.31170 0.32289 0.32474 0.34186 Eigenvalues --- 0.34220 0.34241 0.34249 0.34268 0.34288 Eigenvalues --- 0.35072 0.37613 0.37904 0.37996 0.39263 Eigenvalues --- 0.49461 0.50765 0.53382 1.01191 1.02202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.01100229D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52037 -0.76037 0.09893 0.21438 -0.07331 Iteration 1 RMS(Cart)= 0.00243721 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10045 0.00005 0.00043 -0.00008 0.00035 2.10079 R2 2.88849 0.00003 -0.00005 0.00011 0.00006 2.88855 R3 2.98640 -0.00001 -0.00006 -0.00003 -0.00008 2.98631 R4 2.84851 -0.00003 -0.00026 0.00002 -0.00024 2.84826 R5 2.01081 0.00000 0.00003 0.00000 0.00003 2.01084 R6 2.53595 0.00001 0.00001 0.00001 0.00002 2.53597 R7 2.01265 0.00000 -0.00002 0.00001 -0.00001 2.01264 R8 2.88699 0.00002 0.00004 0.00005 0.00009 2.88708 R9 2.10288 -0.00002 -0.00015 0.00000 -0.00015 2.10273 R10 2.84341 0.00004 0.00017 0.00002 0.00019 2.84360 R11 2.27806 -0.00001 -0.00005 0.00003 -0.00003 2.27804 R12 2.60134 0.00007 0.00022 0.00001 0.00024 2.60157 R13 2.28187 -0.00002 -0.00003 -0.00002 -0.00005 2.28182 R14 2.59532 0.00002 0.00005 0.00005 0.00010 2.59542 R15 2.74715 -0.00001 -0.00005 0.00000 -0.00005 2.74710 R16 2.74937 0.00001 0.00004 -0.00001 0.00003 2.74940 R17 2.06870 0.00000 0.00001 -0.00001 -0.00001 2.06869 R18 2.06899 0.00000 -0.00003 0.00000 -0.00002 2.06897 R19 2.06952 0.00000 -0.00001 0.00001 0.00000 2.06953 R20 2.06964 0.00000 0.00002 0.00001 0.00003 2.06967 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06899 0.00000 0.00000 0.00001 0.00001 2.06899 A1 2.00251 -0.00001 -0.00057 0.00011 -0.00046 2.00205 A2 1.96629 -0.00001 -0.00046 0.00002 -0.00045 1.96585 A3 1.92669 0.00000 0.00004 -0.00002 0.00002 1.92671 A4 1.49279 0.00000 0.00002 0.00000 0.00002 1.49281 A5 2.00218 0.00000 0.00048 -0.00008 0.00040 2.00258 A6 2.04163 0.00001 0.00046 -0.00002 0.00044 2.04207 A7 2.24119 0.00000 0.00004 0.00001 0.00004 2.24123 A8 1.64818 0.00000 0.00002 -0.00002 0.00000 1.64817 A9 2.39381 0.00000 -0.00005 0.00001 -0.00005 2.39376 A10 2.39918 0.00001 0.00003 0.00002 0.00005 2.39923 A11 1.64953 -0.00001 -0.00004 0.00000 -0.00004 1.64950 A12 2.23439 0.00000 0.00001 -0.00002 0.00000 2.23438 A13 1.49264 0.00001 0.00000 0.00002 0.00002 1.49266 A14 1.96208 0.00002 0.00054 -0.00002 0.00052 1.96261 A15 2.05168 -0.00003 -0.00023 -0.00021 -0.00044 2.05124 A16 1.98899 0.00000 0.00021 0.00002 0.00023 1.98922 A17 2.05829 0.00000 -0.00035 0.00008 -0.00026 2.05802 A18 1.88857 0.00000 -0.00011 0.00008 -0.00003 1.88855 A19 2.27254 0.00002 0.00010 -0.00002 0.00008 2.27262 A20 1.87274 0.00001 0.00001 0.00006 0.00007 1.87281 A21 2.13737 -0.00003 -0.00012 -0.00004 -0.00016 2.13721 A22 2.23459 0.00001 0.00018 0.00005 0.00023 2.23481 A23 1.90948 -0.00001 -0.00012 -0.00004 -0.00016 1.90932 A24 2.13758 0.00000 -0.00006 -0.00001 -0.00007 2.13750 A25 2.03851 -0.00002 -0.00015 -0.00001 -0.00016 2.03835 A26 2.03359 -0.00001 -0.00008 -0.00001 -0.00009 2.03350 A27 1.79037 0.00000 -0.00008 -0.00001 -0.00008 1.79028 A28 1.92660 -0.00001 -0.00015 -0.00006 -0.00021 1.92639 A29 1.89352 0.00001 0.00022 0.00010 0.00032 1.89384 A30 1.95822 0.00000 0.00008 -0.00002 0.00006 1.95828 A31 1.95429 0.00000 0.00003 0.00000 0.00003 1.95432 A32 1.93491 -0.00001 -0.00010 -0.00002 -0.00011 1.93480 A33 1.89304 0.00001 0.00010 0.00002 0.00013 1.89317 A34 1.79261 0.00001 0.00002 0.00000 0.00003 1.79264 A35 1.92548 0.00001 -0.00001 -0.00001 -0.00001 1.92547 A36 1.95380 0.00000 -0.00004 0.00001 -0.00004 1.95376 A37 1.93530 -0.00001 -0.00005 -0.00002 -0.00007 1.93522 A38 1.95774 0.00000 -0.00001 -0.00001 -0.00002 1.95773 D1 -1.16834 -0.00002 -0.00124 -0.00017 -0.00140 -1.16974 D2 1.97825 -0.00001 -0.00098 0.00008 -0.00090 1.97735 D3 -3.13919 0.00000 -0.00068 -0.00019 -0.00087 -3.14006 D4 0.00740 0.00001 -0.00042 0.00005 -0.00037 0.00704 D5 1.08966 -0.00002 -0.00127 -0.00016 -0.00143 1.08823 D6 -2.04693 -0.00001 -0.00101 0.00008 -0.00093 -2.04786 D7 -2.01315 0.00000 0.00103 -0.00016 0.00086 -2.01229 D8 -0.02171 0.00001 0.00131 -0.00013 0.00118 -0.02053 D9 2.18820 0.00000 0.00147 -0.00023 0.00124 2.18944 D10 -0.00650 -0.00001 0.00036 -0.00004 0.00032 -0.00618 D11 1.98493 0.00000 0.00065 -0.00001 0.00064 1.98557 D12 -2.08834 -0.00001 0.00081 -0.00011 0.00070 -2.08764 D13 2.00970 0.00000 0.00099 -0.00013 0.00086 2.01055 D14 -2.28205 0.00000 0.00128 -0.00011 0.00117 -2.28088 D15 -0.07214 -0.00001 0.00143 -0.00020 0.00124 -0.07090 D16 2.91414 0.00000 -0.00328 -0.00018 -0.00345 2.91069 D17 -0.19218 0.00000 -0.00300 -0.00034 -0.00334 -0.19552 D18 0.61916 0.00001 -0.00294 -0.00025 -0.00318 0.61598 D19 -2.48716 0.00001 -0.00266 -0.00041 -0.00307 -2.49023 D20 -1.09011 0.00000 -0.00348 -0.00019 -0.00367 -1.09379 D21 2.08675 0.00000 -0.00321 -0.00035 -0.00356 2.08319 D22 3.12007 0.00000 0.00076 0.00028 0.00104 3.12111 D23 -0.00766 -0.00001 0.00043 -0.00005 0.00038 -0.00728 D24 -0.01576 0.00001 0.00106 0.00056 0.00161 -0.01415 D25 3.13969 0.00000 0.00073 0.00023 0.00096 3.14065 D26 0.00741 0.00001 -0.00042 0.00005 -0.00037 0.00704 D27 -1.95731 -0.00001 -0.00103 0.00005 -0.00098 -1.95829 D28 2.08300 -0.00002 -0.00075 -0.00017 -0.00091 2.08209 D29 -3.12229 0.00000 -0.00070 -0.00023 -0.00093 -3.12322 D30 1.19618 -0.00002 -0.00131 -0.00023 -0.00154 1.19464 D31 -1.04669 -0.00003 -0.00103 -0.00045 -0.00148 -1.04817 D32 -1.01166 0.00000 0.00171 0.00060 0.00231 -1.00935 D33 2.18923 0.00000 0.00177 0.00062 0.00239 2.19162 D34 -2.76032 0.00000 0.00207 0.00065 0.00272 -2.75759 D35 0.44058 0.00001 0.00213 0.00067 0.00280 0.44338 D36 1.23356 0.00000 0.00218 0.00047 0.00265 1.23622 D37 -1.84873 0.00000 0.00224 0.00049 0.00273 -1.84600 D38 -3.09261 0.00000 0.00057 0.00007 0.00064 -3.09197 D39 0.08090 0.00000 0.00082 -0.00008 0.00074 0.08164 D40 -3.12884 0.00001 0.00003 0.00001 0.00004 -3.12880 D41 0.06811 0.00001 0.00007 0.00003 0.00010 0.06821 D42 1.28561 0.00000 -0.00127 -0.00044 -0.00171 1.28391 D43 -2.92705 0.00000 -0.00126 -0.00042 -0.00168 -2.92873 D44 -0.83722 0.00000 -0.00126 -0.00043 -0.00169 -0.83892 D45 -2.92903 -0.00001 -0.00274 -0.00141 -0.00414 -2.93318 D46 -0.83938 -0.00001 -0.00275 -0.00146 -0.00422 -0.84359 D47 1.28399 -0.00001 -0.00282 -0.00145 -0.00428 1.27971 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008422 0.001800 NO RMS Displacement 0.002437 0.001200 NO Predicted change in Energy=-1.592341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428381 1.405531 0.242201 2 1 0 -0.846170 2.030152 1.061444 3 6 0 0.277794 2.190406 -0.863133 4 1 0 -0.145272 2.866157 -1.567877 5 6 0 1.493631 1.698492 -0.579113 6 1 0 2.485348 1.790871 -0.956320 7 6 0 1.005452 0.835177 0.582986 8 1 0 1.370173 1.170149 1.579438 9 6 0 -1.459220 0.419412 -0.244318 10 6 0 1.202806 -0.653450 0.486182 11 8 0 -1.471955 -0.268451 -1.234203 12 8 0 -2.502105 0.440429 0.654146 13 8 0 0.602285 -1.523256 1.069994 14 8 0 2.263251 -0.919866 -0.344972 15 6 0 2.581463 -2.322807 -0.562441 16 1 0 3.558492 -2.272246 -1.053598 17 1 0 2.625697 -2.856120 0.392711 18 1 0 1.816363 -2.755642 -1.215603 19 6 0 -3.592542 -0.490484 0.414137 20 1 0 -3.251054 -1.498739 0.671659 21 1 0 -4.368594 -0.134104 1.098938 22 1 0 -3.910789 -0.441667 -0.632316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111692 0.000000 3 C 1.528554 2.234496 0.000000 4 H 2.343067 2.846663 1.064091 0.000000 5 C 2.110572 2.876821 1.341978 2.242120 0.000000 6 H 3.174076 3.902261 2.245352 2.906957 1.065045 7 C 1.580290 2.255082 2.111253 3.174154 1.527778 8 H 2.253532 2.433126 2.863628 3.883118 2.225698 9 C 1.507235 2.162251 2.556672 3.076496 3.235346 10 C 2.638125 3.425048 3.280826 4.292332 2.598281 11 O 2.463946 3.308350 3.040608 3.420117 3.618385 12 O 2.324101 2.331358 3.618341 4.046752 4.366870 13 O 3.213301 3.837291 4.199233 5.175341 3.727427 14 O 3.605152 4.510999 3.726167 4.650855 2.739148 15 C 4.858714 5.773553 5.076061 5.947380 4.165873 16 H 5.576763 6.510382 5.542068 6.354961 4.500615 17 H 5.245161 6.031312 5.705894 6.653318 4.792756 18 H 4.947669 5.931092 5.191803 5.964623 4.510940 19 C 3.692743 3.783540 4.878329 5.203757 5.625595 20 H 4.072677 4.288178 5.330868 5.806352 5.856514 21 H 4.316220 4.134354 5.553557 5.826656 6.367099 22 H 4.037831 4.286094 4.952304 5.098636 5.812991 6 7 8 9 10 6 H 0.000000 7 C 2.339424 0.000000 8 H 2.838834 1.112719 0.000000 9 C 4.236445 2.632851 3.448936 0.000000 10 C 3.114552 1.504770 2.132777 2.961596 0.000000 11 O 4.469707 3.264617 4.250158 1.205484 3.203482 12 O 5.412206 3.530417 4.047616 1.376694 3.866672 13 O 4.316864 2.441706 2.846685 3.122688 1.207487 14 O 2.787682 2.350179 2.978104 3.957346 1.373439 15 C 4.133609 3.710616 4.272658 4.893678 2.405629 16 H 4.203572 4.341946 4.855069 5.751295 3.246640 17 H 4.840880 4.035725 4.381268 5.274606 2.623949 18 H 4.602776 4.097131 4.839749 4.664098 2.773397 19 C 6.635019 4.788261 5.361359 2.410920 4.798658 20 H 6.810151 4.855190 5.413203 2.780105 4.537156 21 H 7.409868 5.485079 5.904694 3.251949 5.629005 22 H 6.782313 5.222712 5.947972 2.627202 5.238774 11 12 13 14 15 11 O 0.000000 12 O 2.264858 0.000000 13 O 3.344597 3.696785 0.000000 14 O 3.894462 5.055418 2.263850 0.000000 15 C 4.593674 5.912547 2.687242 1.454921 0.000000 16 H 5.417860 6.856079 3.716152 2.002182 1.094704 17 H 5.112107 6.101634 2.515838 2.103479 1.094849 18 H 4.123045 5.688584 2.866481 2.080332 1.095146 19 C 2.695035 1.453705 4.369593 5.920382 6.513789 20 H 2.882900 2.078847 3.873950 5.637037 6.018334 21 H 3.721843 2.002926 5.161416 6.832545 7.473546 22 H 2.517972 2.101778 4.943231 6.199194 6.759652 16 17 18 19 20 16 H 0.000000 17 H 1.817367 0.000000 18 H 1.815194 1.803272 0.000000 19 C 7.514400 6.653059 6.086316 0.000000 20 H 7.067159 6.037922 5.551602 1.095221 0.000000 21 H 8.487859 7.538451 7.105157 1.094631 1.814853 22 H 7.701860 7.043147 6.204432 1.094865 1.803609 21 22 21 H 0.000000 22 H 1.816982 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762408 1.221373 0.433047 2 1 0 -1.381499 1.578760 1.284433 3 6 0 -0.204246 2.328985 -0.460334 4 1 0 -0.735347 2.993053 -1.100048 5 6 0 1.073958 2.102497 -0.120034 6 1 0 2.033211 2.493039 -0.368287 7 6 0 0.742082 0.962611 0.841540 8 1 0 0.939166 1.200934 1.910420 9 6 0 -1.471625 0.114088 -0.303628 10 6 0 1.318327 -0.396289 0.548858 11 8 0 -1.239789 -0.378107 -1.379355 12 8 0 -2.545404 -0.268978 0.468087 13 8 0 0.920012 -1.471043 0.928692 14 8 0 2.466860 -0.254988 -0.190900 15 6 0 3.146250 -1.482461 -0.576300 16 1 0 4.109922 -1.116041 -0.944335 17 1 0 3.258250 -2.143929 0.288923 18 1 0 2.564022 -1.968812 -1.366122 19 6 0 -3.343327 -1.379719 -0.024691 20 1 0 -2.775084 -2.305134 0.117491 21 1 0 -4.230286 -1.341870 0.615691 22 1 0 -3.589856 -1.231578 -1.081103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163925 0.6932397 0.5476645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1505897436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 -0.000018 0.000127 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124295989 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9948 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 -0.000005246 -0.000005826 0.000017624 2 1 0.000003101 -0.000008959 -0.000006502 3 6 0.000008147 0.000015266 0.000007996 4 1 -0.000002007 -0.000011464 -0.000004996 5 6 -0.000014485 -0.000018441 -0.000006958 6 1 0.000001154 0.000008541 0.000008748 7 6 0.000017810 0.000010272 -0.000003644 8 1 -0.000000586 0.000000066 -0.000004603 9 6 0.000004144 0.000015926 0.000000790 10 6 -0.000021624 -0.000011385 -0.000008264 11 8 -0.000001010 -0.000009504 -0.000003422 12 8 -0.000008377 0.000000733 -0.000003387 13 8 0.000007008 0.000008908 -0.000002315 14 8 0.000017666 -0.000001848 0.000016281 15 6 -0.000009254 0.000005671 -0.000009369 16 1 -0.000003967 0.000001612 -0.000002416 17 1 0.000003756 0.000005209 0.000001212 18 1 -0.000001968 -0.000006548 0.000003400 19 6 0.000004858 0.000001900 0.000003627 20 1 -0.000000210 -0.000001275 -0.000002445 21 1 0.000001305 0.000000499 -0.000000582 22 1 -0.000000217 0.000000649 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021624 RMS 0.000008214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011021 RMS 0.000003915 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.52D-07 DEPred=-1.59D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.42D-02 DXMaxT set to 6.99D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00160 0.00539 0.00972 0.01011 Eigenvalues --- 0.01139 0.01744 0.02003 0.02015 0.03465 Eigenvalues --- 0.03546 0.03864 0.03955 0.04997 0.06277 Eigenvalues --- 0.07067 0.07695 0.08419 0.10254 0.10280 Eigenvalues --- 0.10909 0.10919 0.10998 0.15813 0.15971 Eigenvalues --- 0.15983 0.16000 0.16004 0.16011 0.16019 Eigenvalues --- 0.16092 0.19752 0.24144 0.24465 0.24884 Eigenvalues --- 0.24968 0.25026 0.25051 0.26687 0.26809 Eigenvalues --- 0.30072 0.31143 0.32338 0.32641 0.34195 Eigenvalues --- 0.34223 0.34241 0.34247 0.34270 0.34293 Eigenvalues --- 0.35366 0.37615 0.37908 0.38002 0.39592 Eigenvalues --- 0.49049 0.50733 0.53780 1.01108 1.02438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.39920887D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47038 -0.48353 -0.21536 0.37945 -0.15095 Iteration 1 RMS(Cart)= 0.00084644 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10079 -0.00001 0.00005 -0.00001 0.00004 2.10083 R2 2.88855 0.00000 0.00003 -0.00001 0.00002 2.88857 R3 2.98631 0.00000 -0.00004 0.00005 0.00001 2.98632 R4 2.84826 0.00000 -0.00009 0.00002 -0.00007 2.84819 R5 2.01084 0.00000 0.00000 0.00000 -0.00001 2.01083 R6 2.53597 -0.00001 -0.00001 0.00000 -0.00001 2.53596 R7 2.01264 0.00000 -0.00001 0.00000 -0.00001 2.01264 R8 2.88708 -0.00001 -0.00001 -0.00002 -0.00002 2.88706 R9 2.10273 0.00000 -0.00004 -0.00002 -0.00006 2.10268 R10 2.84360 0.00000 0.00003 0.00002 0.00005 2.84365 R11 2.27804 0.00001 0.00000 0.00000 0.00001 2.27804 R12 2.60157 0.00000 0.00008 -0.00002 0.00006 2.60163 R13 2.28182 -0.00001 -0.00002 0.00000 -0.00002 2.28180 R14 2.59542 0.00000 0.00002 -0.00001 0.00001 2.59543 R15 2.74710 -0.00001 -0.00003 0.00000 -0.00003 2.74707 R16 2.74940 -0.00001 0.00000 -0.00001 -0.00001 2.74939 R17 2.06869 0.00000 -0.00002 0.00000 -0.00001 2.06868 R18 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06895 R19 2.06953 0.00000 0.00001 0.00000 0.00001 2.06954 R20 2.06967 0.00000 0.00001 0.00000 0.00001 2.06967 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06899 0.00000 0.00001 0.00000 0.00001 2.06900 A1 2.00205 0.00000 -0.00009 -0.00001 -0.00010 2.00196 A2 1.96585 0.00000 -0.00008 0.00000 -0.00008 1.96577 A3 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A4 1.49281 0.00000 0.00000 -0.00001 -0.00001 1.49279 A5 2.00258 0.00000 0.00003 -0.00002 0.00001 2.00259 A6 2.04207 0.00000 0.00014 0.00004 0.00018 2.04225 A7 2.24123 0.00000 0.00002 -0.00002 0.00000 2.24123 A8 1.64817 0.00000 -0.00001 0.00001 0.00000 1.64817 A9 2.39376 0.00000 -0.00001 0.00001 0.00000 2.39377 A10 2.39923 0.00000 0.00001 -0.00001 0.00001 2.39923 A11 1.64950 0.00000 0.00000 0.00001 0.00001 1.64950 A12 2.23438 0.00000 -0.00001 0.00000 -0.00001 2.23438 A13 1.49266 0.00000 0.00002 -0.00001 0.00001 1.49267 A14 1.96261 0.00000 0.00016 -0.00001 0.00015 1.96276 A15 2.05124 -0.00001 -0.00025 0.00003 -0.00022 2.05102 A16 1.98922 0.00000 0.00004 0.00001 0.00005 1.98927 A17 2.05802 0.00000 0.00000 -0.00002 -0.00003 2.05799 A18 1.88855 0.00000 0.00003 0.00000 0.00003 1.88858 A19 2.27262 0.00000 0.00005 0.00000 0.00005 2.27267 A20 1.87281 0.00000 0.00003 0.00000 0.00003 1.87284 A21 2.13721 -0.00001 -0.00008 0.00000 -0.00008 2.13713 A22 2.23481 0.00000 0.00001 -0.00001 0.00000 2.23482 A23 1.90932 0.00000 -0.00002 0.00002 -0.00001 1.90931 A24 2.13750 0.00000 0.00001 -0.00001 0.00000 2.13751 A25 2.03835 -0.00001 -0.00006 0.00000 -0.00006 2.03829 A26 2.03350 -0.00001 -0.00003 -0.00003 -0.00005 2.03345 A27 1.79028 0.00000 -0.00001 -0.00002 -0.00004 1.79024 A28 1.92639 -0.00001 -0.00005 -0.00007 -0.00012 1.92627 A29 1.89384 0.00001 0.00005 0.00010 0.00015 1.89400 A30 1.95828 0.00000 0.00001 0.00000 0.00001 1.95829 A31 1.95432 0.00000 0.00002 0.00000 0.00001 1.95433 A32 1.93480 0.00000 -0.00002 0.00000 -0.00002 1.93478 A33 1.89317 0.00000 0.00003 0.00002 0.00005 1.89322 A34 1.79264 0.00000 0.00001 -0.00001 0.00000 1.79263 A35 1.92547 0.00000 0.00001 -0.00003 -0.00001 1.92546 A36 1.95376 0.00000 0.00000 0.00001 0.00001 1.95377 A37 1.93522 0.00000 -0.00003 0.00000 -0.00003 1.93519 A38 1.95773 0.00000 -0.00002 0.00000 -0.00001 1.95771 D1 -1.16974 0.00000 -0.00041 -0.00013 -0.00054 -1.17028 D2 1.97735 0.00000 -0.00022 0.00002 -0.00021 1.97714 D3 -3.14006 0.00000 -0.00031 -0.00013 -0.00044 -3.14049 D4 0.00704 0.00000 -0.00012 0.00002 -0.00010 0.00694 D5 1.08823 -0.00001 -0.00047 -0.00016 -0.00063 1.08760 D6 -2.04786 0.00000 -0.00028 -0.00001 -0.00030 -2.04816 D7 -2.01229 0.00000 0.00022 -0.00001 0.00021 -2.01208 D8 -0.02053 0.00000 0.00029 0.00000 0.00028 -0.02025 D9 2.18944 0.00000 0.00026 0.00002 0.00028 2.18972 D10 -0.00618 0.00000 0.00011 -0.00002 0.00009 -0.00609 D11 1.98557 0.00000 0.00018 -0.00001 0.00017 1.98574 D12 -2.08764 0.00000 0.00015 0.00001 0.00016 -2.08748 D13 2.01055 0.00000 0.00016 -0.00004 0.00012 2.01068 D14 -2.28088 0.00000 0.00023 -0.00003 0.00020 -2.28068 D15 -0.07090 0.00000 0.00021 -0.00001 0.00019 -0.07071 D16 2.91069 0.00000 -0.00022 0.00013 -0.00009 2.91060 D17 -0.19552 0.00000 -0.00023 0.00016 -0.00007 -0.19559 D18 0.61598 0.00000 -0.00012 0.00016 0.00004 0.61602 D19 -2.49023 0.00000 -0.00013 0.00019 0.00006 -2.49017 D20 -1.09379 0.00000 -0.00021 0.00016 -0.00005 -1.09383 D21 2.08319 0.00001 -0.00021 0.00019 -0.00002 2.08316 D22 3.12111 0.00000 0.00041 0.00008 0.00049 3.12160 D23 -0.00728 0.00000 0.00013 -0.00002 0.00011 -0.00717 D24 -0.01415 0.00000 0.00063 0.00025 0.00088 -0.01327 D25 3.14065 0.00000 0.00034 0.00015 0.00049 3.14114 D26 0.00704 0.00000 -0.00012 0.00002 -0.00010 0.00694 D27 -1.95829 0.00000 -0.00031 0.00003 -0.00028 -1.95857 D28 2.08209 -0.00001 -0.00040 0.00004 -0.00036 2.08173 D29 -3.12322 0.00000 -0.00037 -0.00006 -0.00043 -3.12365 D30 1.19464 0.00000 -0.00056 -0.00005 -0.00061 1.19403 D31 -1.04817 -0.00001 -0.00065 -0.00004 -0.00069 -1.04886 D32 -1.00935 0.00000 -0.00025 -0.00017 -0.00042 -1.00976 D33 2.19162 0.00000 -0.00021 -0.00020 -0.00041 2.19121 D34 -2.75759 0.00000 -0.00011 -0.00016 -0.00027 -2.75786 D35 0.44338 0.00000 -0.00007 -0.00019 -0.00027 0.44311 D36 1.23622 0.00000 -0.00020 -0.00016 -0.00036 1.23586 D37 -1.84600 0.00000 -0.00017 -0.00019 -0.00035 -1.84635 D38 -3.09197 0.00000 0.00008 -0.00008 0.00000 -3.09197 D39 0.08164 0.00000 0.00008 -0.00006 0.00002 0.08166 D40 -3.12880 0.00000 0.00021 -0.00008 0.00013 -3.12867 D41 0.06821 0.00000 0.00024 -0.00011 0.00013 0.06834 D42 1.28391 0.00000 -0.00026 -0.00027 -0.00053 1.28337 D43 -2.92873 0.00000 -0.00025 -0.00025 -0.00050 -2.92924 D44 -0.83892 0.00000 -0.00026 -0.00027 -0.00052 -0.83944 D45 -2.93318 -0.00001 -0.00097 -0.00117 -0.00214 -2.93532 D46 -0.84359 -0.00001 -0.00098 -0.00122 -0.00220 -0.84579 D47 1.27971 -0.00001 -0.00101 -0.00119 -0.00220 1.27751 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004339 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-3.619097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428310 1.405412 0.242169 2 1 0 -0.846210 2.030199 1.061256 3 6 0 0.277973 2.190211 -0.863164 4 1 0 -0.145108 2.865519 -1.568319 5 6 0 1.493838 1.698601 -0.578757 6 1 0 2.485682 1.791371 -0.955522 7 6 0 1.005546 0.835305 0.583291 8 1 0 1.370109 1.170248 1.579778 9 6 0 -1.459097 0.419296 -0.244345 10 6 0 1.202864 -0.653350 0.486450 11 8 0 -1.471801 -0.268689 -1.234150 12 8 0 -2.502129 0.440423 0.653994 13 8 0 0.602458 -1.523141 1.070378 14 8 0 2.263143 -0.919773 -0.344917 15 6 0 2.581136 -2.322733 -0.562538 16 1 0 3.557048 -2.272138 -1.055894 17 1 0 2.627643 -2.855535 0.392785 18 1 0 1.814700 -2.756140 -1.213760 19 6 0 -3.592501 -0.490510 0.413864 20 1 0 -3.250918 -1.498839 0.670986 21 1 0 -4.368484 -0.134412 1.098886 22 1 0 -3.910910 -0.441381 -0.632529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111712 0.000000 3 C 1.528564 2.234454 0.000000 4 H 2.343071 2.846747 1.064087 0.000000 5 C 2.110576 2.876703 1.341974 2.242114 0.000000 6 H 3.174078 3.902042 2.245346 2.906952 1.065041 7 C 1.580293 2.255043 2.111247 3.174146 1.527765 8 H 2.253622 2.433198 2.863748 3.883342 2.225700 9 C 1.507197 2.162229 2.556656 3.076278 3.235472 10 C 2.637973 3.424988 3.280659 4.292033 2.598270 11 O 2.463942 3.308344 3.040647 3.419802 3.618672 12 O 2.324119 2.331377 3.618355 4.046642 4.366971 13 O 3.213228 3.837310 4.199150 5.175125 3.727443 14 O 3.604868 4.510847 3.725786 4.650250 2.739051 15 C 4.858331 5.773337 5.075589 5.946592 4.165766 16 H 5.576057 6.510077 5.540941 6.353271 4.500140 17 H 5.245684 6.031990 5.705954 6.653160 4.792657 18 H 4.946649 5.930024 5.191419 5.964026 4.511197 19 C 3.692710 3.783544 4.878282 5.203508 5.625686 20 H 4.072551 4.288244 5.330645 5.805873 5.856465 21 H 4.316248 4.134413 5.553655 5.826704 6.367201 22 H 4.037852 4.286025 4.952294 5.098290 5.813236 6 7 8 9 10 6 H 0.000000 7 C 2.339404 0.000000 8 H 2.838669 1.112690 0.000000 9 C 4.236702 2.632966 3.449023 0.000000 10 C 3.114733 1.504795 2.132803 2.961532 0.000000 11 O 4.470252 3.264835 4.250316 1.205488 3.203476 12 O 5.412379 3.530540 4.047709 1.376725 3.866702 13 O 4.317035 2.441721 2.846598 3.122750 1.207475 14 O 2.787950 2.350196 2.978279 3.957057 1.373442 15 C 4.133933 3.710608 4.272823 4.893205 2.405586 16 H 4.203570 4.342038 4.855871 5.750143 3.246764 17 H 4.840643 4.036062 4.381469 5.275595 2.624573 18 H 4.603994 4.096657 4.839218 4.662715 2.772504 19 C 6.635247 4.788374 5.361434 2.410891 4.798678 20 H 6.810256 4.855245 5.413300 2.779873 4.537078 21 H 7.410049 5.485106 5.904647 3.251983 5.628881 22 H 6.782764 5.222996 5.948178 2.627325 5.239058 11 12 13 14 15 11 O 0.000000 12 O 2.264840 0.000000 13 O 3.344705 3.696947 0.000000 14 O 3.894156 5.055272 2.263844 0.000000 15 C 4.593088 5.912238 2.687179 1.454913 0.000000 16 H 5.416170 6.855313 3.716400 2.002141 1.094698 17 H 5.113133 6.102961 2.517098 2.103387 1.094844 18 H 4.121761 5.686961 2.864804 2.080440 1.095151 19 C 2.694906 1.453689 4.369784 5.920184 6.513385 20 H 2.882372 2.078873 3.874094 5.636687 6.017743 21 H 3.721809 2.002910 5.161361 6.832265 7.473038 22 H 2.518139 2.101758 4.943742 6.199235 6.759515 16 17 18 19 20 16 H 0.000000 17 H 1.817365 0.000000 18 H 1.815201 1.803259 0.000000 19 C 7.513350 6.654620 6.084411 0.000000 20 H 7.066010 6.039495 5.549194 1.095225 0.000000 21 H 8.486873 7.539820 7.103067 1.094629 1.814860 22 H 7.700734 7.045004 6.203108 1.094868 1.803596 21 22 21 H 0.000000 22 H 1.816976 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762221 1.221388 0.432880 2 1 0 -1.381368 1.579064 1.284130 3 6 0 -0.203909 2.328821 -0.460645 4 1 0 -0.734872 2.992510 -1.100861 5 6 0 1.074222 2.102500 -0.119976 6 1 0 2.033482 2.493273 -0.367824 7 6 0 0.742211 0.962734 0.841672 8 1 0 0.939236 1.201074 1.910528 9 6 0 -1.471522 0.114099 -0.303630 10 6 0 1.318308 -0.396268 0.549041 11 8 0 -1.239738 -0.378343 -1.379259 12 8 0 -2.545442 -0.268717 0.468070 13 8 0 0.920033 -1.470932 0.929135 14 8 0 2.466661 -0.255139 -0.191034 15 6 0 3.145735 -1.482747 -0.576534 16 1 0 4.108479 -1.116299 -0.946947 17 1 0 3.259790 -2.143133 0.289240 18 1 0 2.562141 -1.970327 -1.364594 19 6 0 -3.343406 -1.379428 -0.024662 20 1 0 -2.775087 -2.304853 0.117181 21 1 0 -4.230197 -1.341738 0.615957 22 1 0 -3.590232 -1.231123 -1.080985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163439 0.6932729 0.5477033 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1532793542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000014 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124369042 A.U. after 8 cycles NFock= 7 Conv=0.69D-08 -V/T= 0.9948 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 0.000003543 0.000027835 0.000025136 2 1 0.000002341 -0.000013694 -0.000008640 3 6 0.000002035 -0.000000326 -0.000005136 4 1 -0.000000984 -0.000000801 0.000001551 5 6 -0.000005241 -0.000002388 0.000003597 6 1 0.000000632 0.000000316 -0.000000831 7 6 0.000000694 -0.000018865 -0.000014034 8 1 -0.000003814 0.000004149 0.000003593 9 6 -0.000015545 -0.000001397 0.000006108 10 6 0.000001928 0.000008421 -0.000007949 11 8 0.000005632 -0.000006190 -0.000002137 12 8 0.000010614 0.000004756 -0.000010950 13 8 -0.000002839 0.000000014 0.000001878 14 8 0.000011310 -0.000000614 0.000013840 15 6 -0.000010658 -0.000000087 -0.000005535 16 1 -0.000001020 0.000001416 -0.000004498 17 1 0.000004175 0.000005225 0.000000414 18 1 0.000000212 -0.000005817 0.000002720 19 6 -0.000003466 -0.000004168 0.000001028 20 1 -0.000000606 0.000000421 -0.000001379 21 1 0.000000692 0.000000476 0.000000845 22 1 0.000000366 0.000001319 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027835 RMS 0.000007524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014942 RMS 0.000003523 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.31D-08 DEPred=-3.62D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 4.47D-03 DXMaxT set to 6.99D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00132 0.00225 0.00973 0.00983 Eigenvalues --- 0.01141 0.01890 0.02003 0.02063 0.03464 Eigenvalues --- 0.03539 0.03913 0.03953 0.04811 0.06231 Eigenvalues --- 0.07046 0.07698 0.09438 0.10275 0.10281 Eigenvalues --- 0.10881 0.10919 0.11040 0.15634 0.15972 Eigenvalues --- 0.15998 0.15999 0.16000 0.16012 0.16019 Eigenvalues --- 0.16100 0.20020 0.24142 0.24807 0.24970 Eigenvalues --- 0.25000 0.25043 0.25349 0.26724 0.26852 Eigenvalues --- 0.30128 0.31930 0.32408 0.33045 0.34190 Eigenvalues --- 0.34229 0.34242 0.34253 0.34270 0.34319 Eigenvalues --- 0.35571 0.37654 0.37913 0.37998 0.39732 Eigenvalues --- 0.49700 0.50727 0.53999 1.01312 1.02369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.52150413D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.79729 -1.77015 -0.18997 0.31591 -0.15308 Iteration 1 RMS(Cart)= 0.00214962 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10083 -0.00001 -0.00005 0.00002 -0.00003 2.10081 R2 2.88857 0.00000 0.00005 -0.00001 0.00005 2.88861 R3 2.98632 0.00000 0.00004 -0.00003 0.00001 2.98634 R4 2.84819 0.00001 -0.00004 -0.00001 -0.00005 2.84814 R5 2.01083 0.00000 -0.00001 0.00000 -0.00001 2.01082 R6 2.53596 0.00000 -0.00001 0.00000 -0.00001 2.53595 R7 2.01264 0.00000 -0.00001 0.00000 0.00000 2.01263 R8 2.88706 0.00000 -0.00004 0.00001 -0.00003 2.88703 R9 2.10268 0.00000 -0.00006 0.00000 -0.00006 2.10262 R10 2.84365 -0.00001 0.00005 -0.00001 0.00003 2.84368 R11 2.27804 0.00001 0.00003 -0.00001 0.00002 2.27806 R12 2.60163 -0.00001 0.00004 0.00000 0.00004 2.60167 R13 2.28180 0.00000 -0.00003 0.00001 -0.00002 2.28177 R14 2.59543 0.00000 0.00001 0.00000 0.00001 2.59544 R15 2.74707 0.00000 -0.00003 0.00002 -0.00001 2.74706 R16 2.74939 0.00000 -0.00003 0.00002 -0.00001 2.74937 R17 2.06868 0.00000 -0.00002 0.00001 0.00000 2.06867 R18 2.06895 0.00000 -0.00001 -0.00002 -0.00003 2.06892 R19 2.06954 0.00000 0.00002 0.00000 0.00002 2.06955 R20 2.06967 0.00000 0.00001 0.00000 0.00001 2.06968 R21 2.06855 0.00000 -0.00001 0.00000 0.00000 2.06855 R22 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 A1 2.00196 0.00000 -0.00002 0.00000 -0.00002 2.00193 A2 1.96577 0.00000 -0.00002 -0.00003 -0.00005 1.96571 A3 1.92671 0.00000 -0.00003 0.00003 0.00000 1.92670 A4 1.49279 0.00000 -0.00003 0.00001 -0.00002 1.49277 A5 2.00259 0.00000 -0.00007 0.00001 -0.00006 2.00253 A6 2.04225 0.00000 0.00018 -0.00002 0.00016 2.04240 A7 2.24123 0.00000 -0.00002 0.00000 -0.00002 2.24120 A8 1.64817 0.00000 0.00000 0.00000 -0.00001 1.64816 A9 2.39377 0.00000 0.00002 0.00001 0.00003 2.39379 A10 2.39923 0.00000 0.00001 -0.00001 -0.00001 2.39923 A11 1.64950 0.00000 0.00002 -0.00001 0.00002 1.64952 A12 2.23438 0.00000 -0.00002 0.00002 -0.00001 2.23437 A13 1.49267 0.00000 0.00001 0.00000 0.00001 1.49268 A14 1.96276 0.00000 0.00011 -0.00001 0.00010 1.96286 A15 2.05102 0.00000 -0.00030 0.00004 -0.00026 2.05075 A16 1.98927 0.00000 0.00005 0.00002 0.00008 1.98935 A17 2.05799 0.00000 0.00001 -0.00001 0.00000 2.05799 A18 1.88858 0.00000 0.00010 -0.00003 0.00007 1.88865 A19 2.27267 0.00000 0.00004 0.00000 0.00004 2.27270 A20 1.87284 0.00000 0.00006 -0.00002 0.00004 1.87288 A21 2.13713 0.00000 -0.00010 0.00002 -0.00007 2.13706 A22 2.23482 0.00000 0.00000 -0.00002 -0.00003 2.23479 A23 1.90931 0.00000 0.00000 0.00002 0.00003 1.90933 A24 2.13751 0.00000 0.00000 0.00001 0.00001 2.13751 A25 2.03829 0.00000 -0.00006 0.00002 -0.00003 2.03826 A26 2.03345 0.00000 -0.00007 -0.00001 -0.00008 2.03337 A27 1.79024 0.00000 -0.00006 -0.00004 -0.00010 1.79014 A28 1.92627 -0.00001 -0.00019 -0.00009 -0.00027 1.92600 A29 1.89400 0.00001 0.00026 0.00014 0.00040 1.89439 A30 1.95829 0.00000 0.00000 0.00001 0.00001 1.95830 A31 1.95433 0.00000 0.00001 -0.00001 0.00000 1.95433 A32 1.93478 0.00000 -0.00001 -0.00001 -0.00002 1.93476 A33 1.89322 0.00000 0.00007 0.00003 0.00011 1.89333 A34 1.79263 0.00000 -0.00001 -0.00001 -0.00002 1.79261 A35 1.92546 0.00000 -0.00003 -0.00001 -0.00004 1.92541 A36 1.95377 0.00000 0.00002 -0.00001 0.00001 1.95378 A37 1.93519 0.00000 -0.00003 -0.00001 -0.00004 1.93515 A38 1.95771 0.00000 -0.00001 0.00000 -0.00001 1.95770 D1 -1.17028 0.00000 -0.00065 -0.00002 -0.00067 -1.17095 D2 1.97714 0.00000 -0.00012 -0.00004 -0.00016 1.97698 D3 -3.14049 0.00000 -0.00061 0.00001 -0.00060 -3.14109 D4 0.00694 0.00000 -0.00008 -0.00001 -0.00009 0.00684 D5 1.08760 0.00000 -0.00079 0.00003 -0.00076 1.08684 D6 -2.04816 0.00000 -0.00026 0.00001 -0.00025 -2.04841 D7 -2.01208 0.00000 0.00011 0.00001 0.00012 -2.01196 D8 -0.02025 0.00000 0.00018 0.00003 0.00021 -0.02004 D9 2.18972 0.00000 0.00015 0.00001 0.00016 2.18989 D10 -0.00609 0.00000 0.00007 0.00001 0.00008 -0.00601 D11 1.98574 0.00000 0.00014 0.00003 0.00018 1.98591 D12 -2.08748 0.00000 0.00012 0.00001 0.00013 -2.08735 D13 2.01068 0.00000 0.00001 0.00002 0.00003 2.01070 D14 -2.28068 0.00000 0.00008 0.00004 0.00012 -2.28056 D15 -0.07071 0.00000 0.00005 0.00002 0.00008 -0.07063 D16 2.91060 0.00000 0.00003 0.00052 0.00056 2.91115 D17 -0.19559 0.00000 0.00002 0.00051 0.00053 -0.19506 D18 0.61602 0.00000 0.00015 0.00049 0.00065 0.61666 D19 -2.49017 0.00000 0.00015 0.00048 0.00062 -2.48955 D20 -1.09383 0.00000 0.00013 0.00048 0.00062 -1.09322 D21 2.08316 0.00000 0.00012 0.00047 0.00060 2.08376 D22 3.12160 0.00000 0.00066 0.00004 0.00070 3.12229 D23 -0.00717 0.00000 0.00008 0.00001 0.00009 -0.00708 D24 -0.01327 0.00000 0.00127 0.00001 0.00128 -0.01199 D25 3.14114 0.00000 0.00069 -0.00001 0.00068 -3.14136 D26 0.00694 0.00000 -0.00008 -0.00001 -0.00009 0.00685 D27 -1.95857 0.00000 -0.00022 0.00000 -0.00021 -1.95878 D28 2.08173 0.00000 -0.00042 0.00003 -0.00039 2.08134 D29 -3.12365 0.00000 -0.00058 -0.00003 -0.00061 -3.12426 D30 1.19403 0.00000 -0.00071 -0.00002 -0.00073 1.19330 D31 -1.04886 0.00000 -0.00092 0.00001 -0.00091 -1.04977 D32 -1.00976 0.00000 -0.00071 -0.00013 -0.00084 -1.01060 D33 2.19121 0.00000 -0.00073 -0.00017 -0.00090 2.19031 D34 -2.75786 0.00000 -0.00053 -0.00015 -0.00068 -2.75855 D35 0.44311 0.00000 -0.00056 -0.00019 -0.00074 0.44237 D36 1.23586 0.00000 -0.00071 -0.00015 -0.00086 1.23500 D37 -1.84635 0.00000 -0.00073 -0.00018 -0.00092 -1.84727 D38 -3.09197 0.00000 -0.00010 -0.00008 -0.00018 -3.09215 D39 0.08166 0.00000 -0.00011 -0.00009 -0.00020 0.08146 D40 -3.12867 0.00000 0.00013 -0.00008 0.00004 -3.12863 D41 0.06834 0.00000 0.00011 -0.00012 -0.00001 0.06833 D42 1.28337 0.00000 -0.00086 -0.00039 -0.00125 1.28212 D43 -2.92924 0.00000 -0.00081 -0.00039 -0.00120 -2.93043 D44 -0.83944 0.00000 -0.00085 -0.00040 -0.00124 -0.84068 D45 -2.93532 -0.00001 -0.00353 -0.00183 -0.00536 -2.94068 D46 -0.84579 -0.00001 -0.00366 -0.00188 -0.00553 -0.85132 D47 1.27751 -0.00001 -0.00363 -0.00185 -0.00548 1.27204 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011160 0.001800 NO RMS Displacement 0.002150 0.001200 NO Predicted change in Energy=-6.130518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428170 1.405157 0.242375 2 1 0 -0.846304 2.029990 1.061289 3 6 0 0.278155 2.189948 -0.862971 4 1 0 -0.145041 2.864651 -1.568628 5 6 0 1.494090 1.698762 -0.578156 6 1 0 2.486080 1.792133 -0.954385 7 6 0 1.005771 0.835460 0.583856 8 1 0 1.370077 1.170447 1.580388 9 6 0 -1.458744 0.418907 -0.244240 10 6 0 1.203144 -0.653207 0.487024 11 8 0 -1.470972 -0.269590 -1.233708 12 8 0 -2.502324 0.440513 0.653481 13 8 0 0.603156 -1.522959 1.071416 14 8 0 2.262875 -0.919662 -0.345042 15 6 0 2.580674 -2.322654 -0.562690 16 1 0 3.553642 -2.271843 -1.061800 17 1 0 2.633281 -2.853872 0.393181 18 1 0 1.810912 -2.757917 -1.208747 19 6 0 -3.592689 -0.490320 0.412967 20 1 0 -3.251117 -1.498838 0.669369 21 1 0 -4.368573 -0.134635 1.098317 22 1 0 -3.911251 -0.440524 -0.633351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111698 0.000000 3 C 1.528588 2.234451 0.000000 4 H 2.343078 2.846909 1.064082 0.000000 5 C 2.110583 2.876619 1.341969 2.242116 0.000000 6 H 3.174088 3.901833 2.245338 2.906955 1.065040 7 C 1.580301 2.255000 2.111249 3.174141 1.527749 8 H 2.253677 2.433233 2.863857 3.883582 2.225715 9 C 1.507172 2.162193 2.556606 3.075952 3.235546 10 C 2.637783 3.424845 3.280491 4.291693 2.598272 11 O 2.463946 3.308366 3.040760 3.419609 3.618805 12 O 2.324148 2.331340 3.618179 4.046108 4.367087 13 O 3.213223 3.837249 4.199185 5.175012 3.727511 14 O 3.604381 4.510566 3.725190 4.649328 2.738889 15 C 4.857761 5.772954 5.074972 5.945550 4.165656 16 H 5.574587 6.509439 5.538585 6.349858 4.499040 17 H 5.247337 6.033737 5.706545 6.653515 4.792465 18 H 4.944737 5.927725 5.191366 5.963936 4.512206 19 C 3.692711 3.783505 4.878042 5.202770 5.625809 20 H 4.072412 4.288281 5.330195 5.804858 5.856446 21 H 4.316292 4.134411 5.553596 5.826365 6.367318 22 H 4.037981 4.285924 4.952094 5.097378 5.813545 6 7 8 9 10 6 H 0.000000 7 C 2.339385 0.000000 8 H 2.838491 1.112659 0.000000 9 C 4.236944 2.633077 3.449102 0.000000 10 C 3.115008 1.504813 2.132844 2.961389 0.000000 11 O 4.470680 3.264802 4.250223 1.205498 3.202963 12 O 5.412604 3.530944 4.048141 1.376746 3.867095 13 O 4.317303 2.441711 2.846340 3.123015 1.207463 14 O 2.788360 2.350238 2.978745 3.956309 1.373449 15 C 4.134471 3.710603 4.273182 4.892287 2.405523 16 H 4.203228 4.342253 4.857826 5.747395 3.247103 17 H 4.839728 4.036870 4.381813 5.278452 2.626219 18 H 4.606898 4.095612 4.837939 4.659736 2.770348 19 C 6.635561 4.788813 5.361908 2.410878 4.799170 20 H 6.810470 4.855652 5.413914 2.779393 4.537486 21 H 7.410283 5.485374 5.904891 3.252072 5.629088 22 H 6.783337 5.223680 5.948806 2.627702 5.239991 11 12 13 14 15 11 O 0.000000 12 O 2.264821 0.000000 13 O 3.344628 3.697823 0.000000 14 O 3.892805 5.055121 2.263843 0.000000 15 C 4.591424 5.911940 2.687079 1.454907 0.000000 16 H 5.411590 6.853742 3.717096 2.002052 1.094696 17 H 5.115679 6.106977 2.520464 2.103174 1.094828 18 H 4.118636 5.683472 2.860584 2.080730 1.095161 19 C 2.694800 1.453682 4.370928 5.920012 6.513046 20 H 2.881262 2.078948 3.875260 5.636362 6.017178 21 H 3.721914 2.002888 5.162001 6.831958 7.472510 22 H 2.518851 2.101722 4.945479 6.199397 6.759622 16 17 18 19 20 16 H 0.000000 17 H 1.817358 0.000000 18 H 1.815204 1.803239 0.000000 19 C 7.511245 6.659540 6.080367 0.000000 20 H 7.063938 6.044711 5.544073 1.095228 0.000000 21 H 8.485001 7.544364 7.098605 1.094629 1.814870 22 H 7.698176 7.050455 6.200367 1.094871 1.803576 21 22 21 H 0.000000 22 H 1.816971 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762018 1.221351 0.432701 2 1 0 -1.381252 1.579313 1.283750 3 6 0 -0.203706 2.328512 -0.461203 4 1 0 -0.734632 2.991546 -1.102119 5 6 0 1.074387 2.102546 -0.120175 6 1 0 2.033591 2.493706 -0.367624 7 6 0 0.742404 0.963054 0.841782 8 1 0 0.939325 1.201638 1.910571 9 6 0 -1.471248 0.113855 -0.303514 10 6 0 1.318422 -0.396066 0.549449 11 8 0 -1.239077 -0.379321 -1.378734 12 8 0 -2.545698 -0.268251 0.467835 13 8 0 0.920486 -1.470542 0.930391 14 8 0 2.466214 -0.255257 -0.191569 15 6 0 3.144975 -1.483087 -0.576886 16 1 0 4.105199 -1.116328 -0.953473 17 1 0 3.264543 -2.140364 0.290488 18 1 0 2.558147 -1.974286 -1.360297 19 6 0 -3.343797 -1.378875 -0.024855 20 1 0 -2.775435 -2.304364 0.116420 21 1 0 -4.230322 -1.341381 0.616144 22 1 0 -3.591077 -1.230247 -1.081030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163279 0.6933013 0.5477589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1572392573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000024 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124492260 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 0.9948 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 0.000013617 0.000049243 0.000014249 2 1 -0.000001156 -0.000007310 -0.000003234 3 6 -0.000010122 -0.000027661 -0.000016932 4 1 0.000002007 0.000014772 0.000011037 5 6 0.000008707 0.000025316 0.000022674 6 1 -0.000002367 -0.000013180 -0.000013908 7 6 -0.000023103 -0.000042804 -0.000024272 8 1 -0.000002441 0.000006791 0.000011137 9 6 -0.000030108 -0.000025383 0.000001509 10 6 0.000031624 0.000021932 -0.000009512 11 8 0.000009157 0.000003199 0.000006637 12 8 0.000021025 0.000008200 -0.000015358 13 8 -0.000010417 -0.000010200 0.000005767 14 8 0.000003226 -0.000000054 0.000012969 15 6 -0.000012390 -0.000007592 0.000001577 16 1 0.000001624 0.000002886 -0.000006669 17 1 0.000002389 0.000007341 -0.000001801 18 1 0.000002300 -0.000003331 0.000002561 19 6 -0.000006820 -0.000008157 -0.000004205 20 1 -0.000000430 0.000002663 0.000000331 21 1 0.000001026 0.000000598 0.000002412 22 1 0.000002651 0.000002729 0.000003031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049243 RMS 0.000014600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022124 RMS 0.000005704 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.23D-07 DEPred=-6.13D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.03D-02 DXMaxT set to 6.99D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00069 0.00180 0.00884 0.00974 Eigenvalues --- 0.01141 0.01973 0.02002 0.02352 0.03483 Eigenvalues --- 0.03539 0.03888 0.03953 0.04841 0.06243 Eigenvalues --- 0.07068 0.07711 0.09863 0.10263 0.10284 Eigenvalues --- 0.10860 0.10921 0.11107 0.15538 0.15967 Eigenvalues --- 0.15985 0.16000 0.16004 0.16016 0.16023 Eigenvalues --- 0.16151 0.20228 0.24134 0.24734 0.24993 Eigenvalues --- 0.25004 0.25062 0.25516 0.26781 0.27307 Eigenvalues --- 0.30183 0.31251 0.32284 0.32653 0.34192 Eigenvalues --- 0.34228 0.34242 0.34245 0.34271 0.34464 Eigenvalues --- 0.35394 0.37613 0.37910 0.38006 0.40024 Eigenvalues --- 0.49698 0.50970 0.53994 1.01683 1.02691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.96794082D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.10948 -3.38669 0.88334 0.50886 -0.11500 Iteration 1 RMS(Cart)= 0.00401407 RMS(Int)= 0.00002150 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10081 -0.00001 -0.00015 0.00005 -0.00009 2.10071 R2 2.88861 -0.00001 0.00003 0.00001 0.00003 2.88865 R3 2.98634 0.00000 0.00004 -0.00001 0.00003 2.98637 R4 2.84814 0.00001 0.00004 0.00000 0.00004 2.84818 R5 2.01082 0.00000 -0.00002 0.00001 -0.00001 2.01081 R6 2.53595 0.00000 -0.00002 0.00001 0.00000 2.53595 R7 2.01263 0.00000 0.00001 0.00000 0.00000 2.01264 R8 2.88703 0.00000 -0.00005 0.00003 -0.00002 2.88701 R9 2.10262 0.00001 -0.00003 0.00002 0.00000 2.10262 R10 2.84368 -0.00001 -0.00004 0.00003 0.00000 2.84368 R11 2.27806 -0.00001 0.00003 -0.00001 0.00001 2.27808 R12 2.60167 -0.00002 -0.00006 0.00001 -0.00004 2.60163 R13 2.28177 0.00002 -0.00001 0.00000 -0.00001 2.28177 R14 2.59544 -0.00001 0.00001 -0.00001 -0.00001 2.59543 R15 2.74706 0.00000 0.00002 -0.00004 -0.00001 2.74705 R16 2.74937 0.00000 -0.00002 -0.00002 -0.00004 2.74934 R17 2.06867 0.00000 0.00001 0.00000 0.00002 2.06869 R18 2.06892 -0.00001 -0.00005 -0.00003 -0.00008 2.06884 R19 2.06955 0.00000 0.00002 0.00000 0.00002 2.06957 R20 2.06968 0.00000 0.00000 0.00000 -0.00001 2.06967 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06901 0.00000 0.00000 -0.00001 -0.00002 2.06899 A1 2.00193 0.00000 0.00014 -0.00005 0.00009 2.00203 A2 1.96571 0.00000 0.00006 -0.00001 0.00004 1.96576 A3 1.92670 0.00000 -0.00001 0.00003 0.00002 1.92672 A4 1.49277 0.00000 -0.00002 0.00001 -0.00001 1.49276 A5 2.00253 0.00000 -0.00015 -0.00001 -0.00016 2.00237 A6 2.04240 -0.00001 0.00000 0.00002 0.00002 2.04242 A7 2.24120 0.00000 -0.00005 0.00002 -0.00004 2.24117 A8 1.64816 0.00000 -0.00001 0.00000 -0.00001 1.64815 A9 2.39379 0.00000 0.00006 -0.00002 0.00004 2.39384 A10 2.39923 0.00000 -0.00002 0.00000 -0.00003 2.39920 A11 1.64952 0.00000 0.00003 -0.00001 0.00002 1.64954 A12 2.23437 0.00000 0.00000 0.00001 0.00001 2.23438 A13 1.49268 -0.00001 0.00000 0.00000 0.00000 1.49268 A14 1.96286 -0.00001 -0.00008 0.00003 -0.00005 1.96281 A15 2.05075 0.00002 -0.00010 0.00004 -0.00005 2.05070 A16 1.98935 0.00000 0.00006 -0.00005 0.00001 1.98936 A17 2.05799 0.00000 0.00001 0.00005 0.00006 2.05805 A18 1.88865 0.00000 0.00008 -0.00005 0.00003 1.88867 A19 2.27270 0.00000 -0.00003 0.00004 0.00000 2.27271 A20 1.87288 -0.00001 0.00003 -0.00001 0.00001 1.87290 A21 2.13706 0.00001 0.00001 -0.00002 -0.00002 2.13704 A22 2.23479 -0.00001 -0.00005 -0.00001 -0.00006 2.23473 A23 1.90933 0.00001 0.00006 0.00003 0.00009 1.90942 A24 2.13751 0.00000 0.00000 -0.00002 -0.00002 2.13749 A25 2.03826 0.00001 0.00003 -0.00006 -0.00003 2.03823 A26 2.03337 0.00000 -0.00011 -0.00008 -0.00019 2.03318 A27 1.79014 0.00000 -0.00017 -0.00006 -0.00023 1.78991 A28 1.92600 -0.00001 -0.00042 -0.00013 -0.00055 1.92545 A29 1.89439 0.00001 0.00062 0.00012 0.00074 1.89514 A30 1.95830 0.00000 0.00000 0.00005 0.00006 1.95836 A31 1.95433 0.00000 -0.00003 0.00001 -0.00002 1.95431 A32 1.93476 0.00000 0.00000 0.00000 0.00000 1.93475 A33 1.89333 0.00000 0.00015 0.00002 0.00017 1.89350 A34 1.79261 0.00000 -0.00006 -0.00001 -0.00007 1.79254 A35 1.92541 0.00000 -0.00009 -0.00004 -0.00013 1.92528 A36 1.95378 0.00000 0.00002 0.00001 0.00003 1.95381 A37 1.93515 0.00000 -0.00002 0.00001 -0.00002 1.93514 A38 1.95770 0.00000 0.00000 0.00002 0.00002 1.95772 D1 -1.17095 0.00001 -0.00042 0.00013 -0.00029 -1.17125 D2 1.97698 0.00000 0.00007 0.00000 0.00007 1.97706 D3 -3.14109 0.00000 -0.00049 0.00014 -0.00035 -3.14144 D4 0.00684 0.00000 0.00000 0.00002 0.00002 0.00686 D5 1.08684 0.00001 -0.00045 0.00011 -0.00034 1.08650 D6 -2.04841 0.00000 0.00004 -0.00001 0.00003 -2.04838 D7 -2.01196 0.00000 -0.00015 0.00003 -0.00012 -2.01208 D8 -0.02004 0.00000 -0.00009 -0.00002 -0.00011 -0.02015 D9 2.18989 0.00000 -0.00014 -0.00003 -0.00017 2.18971 D10 -0.00601 0.00000 0.00000 -0.00001 -0.00002 -0.00603 D11 1.98591 0.00000 0.00005 -0.00007 -0.00001 1.98590 D12 -2.08735 0.00000 0.00000 -0.00008 -0.00007 -2.08742 D13 2.01070 0.00000 -0.00019 -0.00001 -0.00020 2.01050 D14 -2.28056 0.00000 -0.00013 -0.00007 -0.00020 -2.28076 D15 -0.07063 0.00000 -0.00018 -0.00008 -0.00026 -0.07089 D16 2.91115 0.00000 0.00102 0.00076 0.00178 2.91293 D17 -0.19506 0.00000 0.00095 0.00074 0.00170 -0.19336 D18 0.61666 0.00000 0.00097 0.00080 0.00178 0.61844 D19 -2.48955 0.00000 0.00091 0.00079 0.00170 -2.48785 D20 -1.09322 0.00000 0.00109 0.00079 0.00188 -1.09134 D21 2.08376 0.00000 0.00103 0.00077 0.00180 2.08556 D22 3.12229 0.00000 0.00057 -0.00018 0.00039 3.12268 D23 -0.00708 0.00000 0.00000 -0.00002 -0.00002 -0.00710 D24 -0.01199 -0.00001 0.00113 -0.00032 0.00081 -0.01118 D25 -3.14136 0.00000 0.00056 -0.00016 0.00040 -3.14096 D26 0.00685 0.00000 0.00000 0.00002 0.00002 0.00687 D27 -1.95878 0.00000 0.00008 -0.00001 0.00008 -1.95870 D28 2.08134 0.00001 -0.00011 0.00007 -0.00003 2.08131 D29 -3.12426 0.00000 -0.00049 0.00016 -0.00033 -3.12459 D30 1.19330 0.00001 -0.00040 0.00013 -0.00027 1.19302 D31 -1.04977 0.00001 -0.00059 0.00021 -0.00038 -1.05015 D32 -1.01060 0.00000 -0.00085 -0.00021 -0.00106 -1.01166 D33 2.19031 0.00000 -0.00101 -0.00020 -0.00122 2.18910 D34 -2.75855 0.00000 -0.00080 -0.00026 -0.00106 -2.75961 D35 0.44237 0.00000 -0.00096 -0.00026 -0.00122 0.44115 D36 1.23500 0.00000 -0.00097 -0.00018 -0.00115 1.23385 D37 -1.84727 0.00000 -0.00113 -0.00018 -0.00131 -1.84858 D38 -3.09215 0.00000 -0.00037 -0.00001 -0.00038 -3.09253 D39 0.08146 0.00000 -0.00043 -0.00003 -0.00046 0.08100 D40 -3.12863 0.00000 -0.00024 0.00005 -0.00019 -3.12882 D41 0.06833 0.00000 -0.00039 0.00005 -0.00034 0.06800 D42 1.28212 0.00000 -0.00189 -0.00035 -0.00224 1.27988 D43 -2.93043 0.00000 -0.00183 -0.00034 -0.00217 -2.93260 D44 -0.84068 0.00000 -0.00190 -0.00035 -0.00225 -0.84293 D45 -2.94068 -0.00001 -0.00810 -0.00194 -0.01004 -2.95072 D46 -0.85132 -0.00001 -0.00839 -0.00197 -0.01036 -0.86168 D47 1.27204 -0.00001 -0.00825 -0.00198 -0.01023 1.26181 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.021443 0.001800 NO RMS Displacement 0.004015 0.001200 NO Predicted change in Energy=-2.953711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428032 1.404666 0.243024 2 1 0 -0.846470 2.029255 1.061903 3 6 0 0.278124 2.189697 -0.862285 4 1 0 -0.145316 2.864049 -1.568123 5 6 0 1.494183 1.698857 -0.577412 6 1 0 2.486204 1.792754 -0.953431 7 6 0 1.006088 0.835412 0.584574 8 1 0 1.370197 1.170542 1.581127 9 6 0 -1.458233 0.418146 -0.243900 10 6 0 1.203831 -0.653208 0.487804 11 8 0 -1.469323 -0.271436 -1.232635 12 8 0 -2.502956 0.440924 0.652425 13 8 0 0.604685 -1.522993 1.073000 14 8 0 2.262643 -0.919601 -0.345444 15 6 0 2.580493 -2.322615 -0.562745 16 1 0 3.547874 -2.271244 -1.072563 17 1 0 2.644628 -2.850537 0.394198 18 1 0 1.804769 -2.761724 -1.199010 19 6 0 -3.593433 -0.489569 0.411147 20 1 0 -3.252097 -1.498429 0.666503 21 1 0 -4.369187 -0.134359 1.096891 22 1 0 -3.912004 -0.438640 -0.635105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111650 0.000000 3 C 1.528607 2.234492 0.000000 4 H 2.343071 2.847022 1.064076 0.000000 5 C 2.110586 2.876659 1.341967 2.242127 0.000000 6 H 3.174097 3.901823 2.245326 2.906960 1.065042 7 C 1.580318 2.255011 2.111260 3.174146 1.527738 8 H 2.253655 2.433226 2.863837 3.883622 2.225709 9 C 1.507193 2.162186 2.556507 3.075672 3.235461 10 C 2.637752 3.424752 3.280515 4.291634 2.598306 11 O 2.463975 3.308479 3.041037 3.420061 3.618527 12 O 2.324159 2.331183 3.617590 4.044853 4.367151 13 O 3.213495 3.837243 4.199528 5.175342 3.727650 14 O 3.603920 4.510317 3.724671 4.648571 2.738733 15 C 4.857273 5.772549 5.074602 5.944939 4.165636 16 H 5.572334 6.508493 5.534932 6.344798 4.497168 17 H 5.250794 6.037049 5.708156 6.655146 4.792132 18 H 4.942030 5.924042 5.192359 5.965601 4.514380 19 C 3.692716 3.783353 4.877402 5.201324 5.625858 20 H 4.072178 4.288116 5.329346 5.803176 5.856375 21 H 4.316294 4.134246 5.553117 5.825276 6.367344 22 H 4.038187 4.285772 4.951459 5.095706 5.813697 6 7 8 9 10 6 H 0.000000 7 C 2.339382 0.000000 8 H 2.838417 1.112657 0.000000 9 C 4.236929 2.633127 3.449179 0.000000 10 C 3.115184 1.504811 2.132861 2.961380 0.000000 11 O 4.470462 3.264203 4.249639 1.205505 3.201782 12 O 5.412757 3.531800 4.049214 1.376722 3.868397 13 O 4.317489 2.441671 2.845932 3.123760 1.207459 14 O 2.788637 2.350305 2.979402 3.955350 1.373445 15 C 4.134947 3.710556 4.273541 4.891292 2.405363 16 H 4.202073 4.342590 4.861094 5.742874 3.247664 17 H 4.837494 4.038227 4.382015 5.284404 2.629242 18 H 4.611717 4.093708 4.835363 4.655211 2.766281 19 C 6.635741 4.789702 5.363062 2.410832 4.800666 20 H 6.810593 4.856508 5.415306 2.778497 4.538901 21 H 7.410396 5.486028 5.905741 3.252174 5.630161 22 H 6.783622 5.224793 5.950025 2.628330 5.242017 11 12 13 14 15 11 O 0.000000 12 O 2.264797 0.000000 13 O 3.344227 3.700173 0.000000 14 O 3.890346 5.055463 2.263822 0.000000 15 C 4.588801 5.912295 2.686796 1.454887 0.000000 16 H 5.403436 6.851568 3.718290 2.001864 1.094705 17 H 5.120833 6.115392 2.526759 2.102736 1.094785 18 H 4.113677 5.678139 2.852488 2.081259 1.095170 19 C 2.694706 1.453676 4.373809 5.920387 6.513515 20 H 2.879326 2.079063 3.878222 5.636616 6.017427 21 H 3.722189 2.002828 5.164133 6.832138 7.472677 22 H 2.520256 2.101615 4.949134 6.200121 6.760704 16 17 18 19 20 16 H 0.000000 17 H 1.817366 0.000000 18 H 1.815206 1.803209 0.000000 19 C 7.508263 6.669922 6.074198 0.000000 20 H 7.061246 6.055882 5.536059 1.095224 0.000000 21 H 8.482491 7.554137 7.091681 1.094629 1.814886 22 H 7.694127 7.061596 6.196468 1.094863 1.803556 21 22 21 H 0.000000 22 H 1.816979 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762024 1.221086 0.432657 2 1 0 -1.381318 1.579120 1.283570 3 6 0 -0.204211 2.328034 -0.461853 4 1 0 -0.735456 2.990361 -1.103226 5 6 0 1.074000 2.102665 -0.120882 6 1 0 2.033006 2.494241 -0.368449 7 6 0 0.742561 0.963537 0.841677 8 1 0 0.939479 1.202736 1.910327 9 6 0 -1.470898 0.113074 -0.303166 10 6 0 1.318941 -0.395563 0.549980 11 8 0 -1.237615 -0.381495 -1.377514 12 8 0 -2.546456 -0.267646 0.467284 13 8 0 0.921924 -1.469846 0.932407 14 8 0 2.465737 -0.255000 -0.192619 15 6 0 3.144520 -1.483041 -0.577152 16 1 0 4.099846 -1.115398 -0.965187 17 1 0 3.274532 -2.134154 0.293309 18 1 0 2.552097 -1.981419 -1.351781 19 6 0 -3.344736 -1.378131 -0.025405 20 1 0 -2.776352 -2.303722 0.115085 21 1 0 -4.230900 -1.340874 0.616108 22 1 0 -3.592566 -1.228959 -1.081365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165326 0.6932231 0.5477677 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1583911508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 -0.000040 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124683333 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 0.9948 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 0.000019085 0.000028873 -0.000012710 2 1 -0.000004970 0.000007106 0.000009253 3 6 -0.000020594 -0.000048062 -0.000021851 4 1 0.000006053 0.000026046 0.000016980 5 6 0.000019786 0.000047022 0.000034967 6 1 -0.000005151 -0.000022747 -0.000021138 7 6 -0.000037530 -0.000038867 -0.000022288 8 1 0.000000559 0.000005008 0.000011160 9 6 -0.000007034 -0.000029614 -0.000011512 10 6 0.000032996 0.000029270 -0.000007888 11 8 0.000006234 0.000010043 0.000013431 12 8 0.000014216 0.000012433 -0.000003422 13 8 -0.000013136 -0.000014538 0.000009357 14 8 -0.000001050 0.000009891 0.000009743 15 6 -0.000004247 -0.000017592 0.000003235 16 1 0.000002848 0.000001457 -0.000007253 17 1 0.000000349 0.000004326 -0.000002747 18 1 0.000002559 -0.000002753 0.000001270 19 6 -0.000008519 -0.000008445 -0.000006197 20 1 -0.000001675 0.000001267 0.000001782 21 1 -0.000001515 -0.000001304 0.000003018 22 1 0.000000735 0.000001180 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048062 RMS 0.000017053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021526 RMS 0.000006272 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.91D-07 DEPred=-2.95D-08 R= 6.47D+00 Trust test= 6.47D+00 RLast= 1.89D-02 DXMaxT set to 6.99D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00046 0.00167 0.00803 0.00974 Eigenvalues --- 0.01139 0.01951 0.02006 0.02473 0.03500 Eigenvalues --- 0.03544 0.03860 0.03994 0.04952 0.06365 Eigenvalues --- 0.07131 0.07724 0.09047 0.10238 0.10283 Eigenvalues --- 0.10887 0.10932 0.11020 0.15435 0.15966 Eigenvalues --- 0.15976 0.16000 0.16008 0.16013 0.16036 Eigenvalues --- 0.16116 0.19987 0.24152 0.24557 0.24981 Eigenvalues --- 0.25024 0.25056 0.25230 0.26761 0.27245 Eigenvalues --- 0.30196 0.30436 0.32292 0.33040 0.34192 Eigenvalues --- 0.34229 0.34241 0.34244 0.34271 0.34499 Eigenvalues --- 0.35432 0.37609 0.37914 0.38006 0.40789 Eigenvalues --- 0.49036 0.50767 0.54231 1.01603 1.03396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02629952D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.89951 -2.94304 -0.15948 1.56123 -0.35822 Iteration 1 RMS(Cart)= 0.00506628 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10071 0.00001 -0.00007 0.00004 -0.00003 2.10068 R2 2.88865 -0.00001 0.00002 -0.00006 -0.00004 2.88861 R3 2.98637 0.00000 0.00001 -0.00005 -0.00003 2.98633 R4 2.84818 0.00001 0.00013 -0.00006 0.00006 2.84824 R5 2.01081 0.00000 0.00001 -0.00001 0.00000 2.01081 R6 2.53595 0.00000 0.00002 -0.00002 0.00000 2.53595 R7 2.01264 0.00000 0.00002 -0.00001 0.00000 2.01264 R8 2.88701 0.00001 0.00005 -0.00006 -0.00001 2.88699 R9 2.10262 0.00001 0.00007 -0.00001 0.00006 2.10268 R10 2.84368 -0.00001 -0.00003 -0.00004 -0.00007 2.84361 R11 2.27808 -0.00002 -0.00001 0.00000 -0.00001 2.27806 R12 2.60163 0.00000 -0.00011 0.00007 -0.00004 2.60159 R13 2.28177 0.00002 0.00001 0.00000 0.00002 2.28178 R14 2.59543 0.00000 0.00000 0.00001 0.00001 2.59545 R15 2.74705 0.00001 0.00001 0.00004 0.00005 2.74710 R16 2.74934 0.00002 -0.00003 0.00007 0.00004 2.74938 R17 2.06869 0.00001 0.00005 0.00000 0.00005 2.06874 R18 2.06884 0.00000 -0.00012 0.00000 -0.00012 2.06872 R19 2.06957 0.00000 0.00000 0.00001 0.00002 2.06959 R20 2.06967 0.00000 -0.00002 0.00001 -0.00001 2.06967 R21 2.06855 0.00000 0.00001 0.00001 0.00001 2.06856 R22 2.06899 0.00000 -0.00004 0.00001 -0.00003 2.06896 A1 2.00203 0.00000 0.00014 -0.00006 0.00008 2.00211 A2 1.96576 0.00000 0.00008 0.00001 0.00009 1.96585 A3 1.92672 0.00000 0.00005 0.00000 0.00005 1.92677 A4 1.49276 0.00001 0.00002 -0.00001 0.00001 1.49278 A5 2.00237 0.00000 -0.00011 0.00001 -0.00010 2.00227 A6 2.04242 -0.00001 -0.00018 0.00004 -0.00014 2.04228 A7 2.24117 0.00000 -0.00003 0.00002 0.00000 2.24117 A8 1.64815 0.00000 -0.00001 0.00001 0.00000 1.64815 A9 2.39384 0.00000 0.00003 -0.00003 0.00001 2.39384 A10 2.39920 0.00000 -0.00004 0.00001 -0.00002 2.39918 A11 1.64954 0.00000 0.00000 -0.00001 -0.00001 1.64954 A12 2.23438 0.00000 0.00003 0.00000 0.00003 2.23441 A13 1.49268 0.00000 -0.00002 0.00001 0.00000 1.49268 A14 1.96281 0.00000 -0.00020 0.00005 -0.00015 1.96266 A15 2.05070 0.00002 0.00028 -0.00004 0.00024 2.05094 A16 1.98936 0.00000 -0.00005 -0.00005 -0.00009 1.98926 A17 2.05805 0.00000 0.00005 0.00004 0.00009 2.05814 A18 1.88867 -0.00001 -0.00007 0.00000 -0.00007 1.88860 A19 2.27271 0.00000 -0.00006 0.00005 -0.00001 2.27270 A20 1.87290 -0.00001 -0.00002 -0.00001 -0.00004 1.87286 A21 2.13704 0.00001 0.00009 -0.00004 0.00005 2.13709 A22 2.23473 -0.00001 0.00000 -0.00005 -0.00005 2.23468 A23 1.90942 0.00001 0.00009 0.00002 0.00011 1.90953 A24 2.13749 0.00000 -0.00008 0.00002 -0.00006 2.13743 A25 2.03823 0.00001 -0.00001 0.00003 0.00002 2.03825 A26 2.03318 0.00000 -0.00024 0.00003 -0.00021 2.03297 A27 1.78991 0.00000 -0.00031 0.00000 -0.00031 1.78960 A28 1.92545 0.00000 -0.00069 -0.00004 -0.00073 1.92473 A29 1.89514 0.00001 0.00093 0.00008 0.00101 1.89615 A30 1.95836 0.00000 0.00010 0.00001 0.00011 1.95847 A31 1.95431 0.00000 -0.00004 -0.00003 -0.00007 1.95424 A32 1.93475 0.00000 0.00000 -0.00002 -0.00002 1.93474 A33 1.89350 0.00000 0.00019 0.00004 0.00023 1.89373 A34 1.79254 0.00000 -0.00010 0.00003 -0.00008 1.79247 A35 1.92528 0.00000 -0.00020 0.00003 -0.00017 1.92511 A36 1.95381 0.00000 0.00002 -0.00004 -0.00002 1.95379 A37 1.93514 0.00000 0.00002 -0.00002 0.00000 1.93514 A38 1.95772 0.00000 0.00006 -0.00003 0.00003 1.95775 D1 -1.17125 0.00001 0.00029 0.00022 0.00052 -1.17073 D2 1.97706 0.00000 0.00024 0.00000 0.00023 1.97729 D3 -3.14144 0.00000 0.00018 0.00022 0.00040 -3.14103 D4 0.00686 0.00000 0.00013 -0.00001 0.00012 0.00698 D5 1.08650 0.00001 0.00040 0.00018 0.00057 1.08708 D6 -2.04838 0.00000 0.00034 -0.00005 0.00029 -2.04809 D7 -2.01208 0.00000 -0.00028 0.00007 -0.00021 -2.01229 D8 -0.02015 0.00000 -0.00036 0.00003 -0.00033 -0.02048 D9 2.18971 0.00000 -0.00039 0.00003 -0.00036 2.18936 D10 -0.00603 0.00000 -0.00011 0.00001 -0.00010 -0.00613 D11 1.98590 0.00000 -0.00018 -0.00004 -0.00022 1.98567 D12 -2.08742 0.00000 -0.00022 -0.00003 -0.00025 -2.08768 D13 2.01050 0.00001 -0.00026 0.00002 -0.00024 2.01026 D14 -2.28076 0.00000 -0.00033 -0.00003 -0.00036 -2.28112 D15 -0.07089 0.00000 -0.00036 -0.00002 -0.00039 -0.07128 D16 2.91293 0.00000 0.00167 0.00044 0.00211 2.91504 D17 -0.19336 0.00000 0.00155 0.00048 0.00203 -0.19133 D18 0.61844 0.00000 0.00152 0.00051 0.00203 0.62047 D19 -2.48785 0.00000 0.00140 0.00056 0.00196 -2.48589 D20 -1.09134 0.00000 0.00166 0.00049 0.00215 -1.08918 D21 2.08556 0.00000 0.00154 0.00054 0.00208 2.08764 D22 3.12268 0.00000 -0.00021 -0.00021 -0.00042 3.12226 D23 -0.00710 0.00000 -0.00013 0.00001 -0.00012 -0.00722 D24 -0.01118 -0.00001 -0.00028 -0.00047 -0.00075 -0.01193 D25 -3.14096 -0.00001 -0.00020 -0.00025 -0.00045 -3.14141 D26 0.00687 0.00000 0.00013 -0.00001 0.00012 0.00699 D27 -1.95870 0.00000 0.00035 -0.00006 0.00029 -1.95841 D28 2.08131 0.00001 0.00045 -0.00004 0.00041 2.08172 D29 -3.12459 0.00000 0.00019 0.00018 0.00038 -3.12421 D30 1.19302 0.00001 0.00042 0.00013 0.00055 1.19357 D31 -1.05015 0.00002 0.00052 0.00015 0.00067 -1.04948 D32 -1.01166 0.00000 0.00019 -0.00063 -0.00044 -1.01210 D33 2.18910 0.00000 -0.00002 -0.00057 -0.00059 2.18850 D34 -2.75961 0.00000 0.00000 -0.00064 -0.00064 -2.76025 D35 0.44115 0.00000 -0.00021 -0.00059 -0.00079 0.44035 D36 1.23385 0.00000 0.00009 -0.00060 -0.00051 1.23333 D37 -1.84858 0.00000 -0.00012 -0.00054 -0.00066 -1.84925 D38 -3.09253 0.00000 -0.00031 -0.00003 -0.00033 -3.09287 D39 0.08100 0.00000 -0.00041 0.00001 -0.00040 0.08060 D40 -3.12882 0.00000 -0.00056 0.00007 -0.00049 -3.12931 D41 0.06800 0.00000 -0.00076 0.00013 -0.00063 0.06737 D42 1.27988 0.00000 -0.00293 -0.00014 -0.00306 1.27682 D43 -2.93260 0.00000 -0.00287 -0.00015 -0.00302 -2.93563 D44 -0.84293 0.00000 -0.00295 -0.00016 -0.00311 -0.84604 D45 -2.95072 -0.00001 -0.01239 -0.00114 -0.01353 -2.96425 D46 -0.86168 0.00000 -0.01277 -0.00115 -0.01391 -0.87560 D47 1.26181 0.00000 -0.01259 -0.00114 -0.01374 1.24807 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.028821 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-2.727258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428014 1.404161 0.243724 2 1 0 -0.846674 2.028331 1.062788 3 6 0 0.277988 2.189665 -0.861317 4 1 0 -0.145525 2.864435 -1.566712 5 6 0 1.494104 1.698813 -0.576719 6 1 0 2.486035 1.792719 -0.952979 7 6 0 1.006180 0.835030 0.585079 8 1 0 1.370205 1.170168 1.581696 9 6 0 -1.457883 0.417484 -0.243687 10 6 0 1.204412 -0.653483 0.488243 11 8 0 -1.467754 -0.273137 -1.231701 12 8 0 -2.503840 0.441566 0.651131 13 8 0 0.605842 -1.523439 1.073791 14 8 0 2.262763 -0.919667 -0.345669 15 6 0 2.581046 -2.322702 -0.562342 16 1 0 3.541191 -2.270488 -1.085631 17 1 0 2.659879 -2.846234 0.395838 18 1 0 1.798114 -2.766994 -1.186070 19 6 0 -3.594550 -0.488486 0.409048 20 1 0 -3.253385 -1.497849 0.662620 21 1 0 -4.369860 -0.134163 1.095764 22 1 0 -3.913602 -0.435784 -0.636951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111634 0.000000 3 C 1.528585 2.234519 0.000000 4 H 2.343049 2.846920 1.064076 0.000000 5 C 2.110565 2.876770 1.341965 2.242129 0.000000 6 H 3.174076 3.902022 2.245315 2.906948 1.065043 7 C 1.580300 2.255048 2.111247 3.174132 1.527732 8 H 2.253556 2.433158 2.863674 3.883355 2.225662 9 C 1.507226 2.162240 2.556431 3.075752 3.235265 10 C 2.637898 3.424789 3.280712 4.291960 2.598339 11 O 2.463994 3.308652 3.041413 3.421240 3.618037 12 O 2.324139 2.330984 3.616894 4.043609 4.367132 13 O 3.213832 3.837316 4.199914 5.175930 3.727748 14 O 3.603865 4.510326 3.724671 4.648680 2.738733 15 C 4.857334 5.772503 5.074930 5.945530 4.165841 16 H 5.569993 6.507603 5.530983 6.339617 4.494987 17 H 5.255862 6.041699 5.710879 6.658351 4.791905 18 H 4.939482 5.920085 5.194682 5.969557 4.517428 19 C 3.692749 3.783196 4.876769 5.200143 5.625870 20 H 4.071837 4.287930 5.328297 5.801572 5.856045 21 H 4.316314 4.134043 5.552732 5.824549 6.367344 22 H 4.038602 4.285677 4.951036 5.094537 5.814070 6 7 8 9 10 6 H 0.000000 7 C 2.339393 0.000000 8 H 2.838525 1.112689 0.000000 9 C 4.236609 2.633022 3.449150 0.000000 10 C 3.115058 1.504774 2.132799 2.961504 0.000000 11 O 4.469664 3.263293 4.248805 1.205498 3.200523 12 O 5.412729 3.532623 4.050313 1.376701 3.869988 13 O 4.317387 2.441616 2.845653 3.124403 1.207467 14 O 2.788497 2.350373 2.979733 3.954944 1.373452 15 C 4.135010 3.710532 4.273544 4.891125 2.405232 16 H 4.200072 4.343016 4.864764 5.738014 3.248433 17 H 4.834193 4.040079 4.381896 5.293092 2.633454 18 H 4.617201 4.091296 4.831654 4.650860 2.760930 19 C 6.635701 4.790554 5.364236 2.410849 4.802451 20 H 6.810208 4.857184 5.416696 2.777359 4.540409 21 H 7.410365 5.486524 5.906416 3.252392 5.631278 22 H 6.783911 5.226145 5.951478 2.629312 5.244762 11 12 13 14 15 11 O 0.000000 12 O 2.264803 0.000000 13 O 3.343405 3.702703 0.000000 14 O 3.888421 5.056390 2.263802 0.000000 15 C 4.587106 5.913524 2.686482 1.454908 0.000000 16 H 5.394468 6.849378 3.719874 2.001659 1.094731 17 H 5.129043 6.126892 2.535445 2.102188 1.094720 18 H 4.109416 5.672475 2.841640 2.082016 1.095178 19 C 2.694753 1.453702 4.376791 5.921456 6.515055 20 H 2.876952 2.079250 3.881153 5.637272 6.018430 21 H 3.722717 2.002796 5.166061 6.832748 7.473561 22 H 2.522370 2.101506 4.953282 6.202135 6.763614 16 17 18 19 20 16 H 0.000000 17 H 1.817401 0.000000 18 H 1.815193 1.803151 0.000000 19 C 7.505225 6.684089 6.067687 0.000000 20 H 7.058301 6.070915 5.526845 1.095220 0.000000 21 H 8.479806 7.567197 7.083958 1.094636 1.814875 22 H 7.690344 7.077258 6.193526 1.094845 1.803539 21 22 21 H 0.000000 22 H 1.816989 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762284 1.220681 0.432750 2 1 0 -1.381549 1.578523 1.283744 3 6 0 -0.205250 2.327671 -0.462158 4 1 0 -0.737026 2.989859 -1.103236 5 6 0 1.073181 2.102813 -0.121684 6 1 0 2.031958 2.494507 -0.369954 7 6 0 0.742524 0.963850 0.841329 8 1 0 0.939589 1.203613 1.909859 9 6 0 -1.470711 0.112146 -0.302784 10 6 0 1.319582 -0.395038 0.550172 11 8 0 -1.236215 -0.383738 -1.376254 12 8 0 -2.547393 -0.267221 0.466724 13 8 0 0.923487 -1.469301 0.933637 14 8 0 2.465694 -0.254391 -0.193480 15 6 0 3.145032 -1.482495 -0.576910 16 1 0 4.093903 -1.113495 -0.979299 17 1 0 3.288399 -2.125616 0.297305 18 1 0 2.546016 -1.990204 -1.340341 19 6 0 -3.345837 -1.377637 -0.025937 20 1 0 -2.777118 -2.303248 0.113024 21 1 0 -4.231248 -1.341158 0.616670 22 1 0 -3.594917 -1.227521 -1.081451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169525 0.6930322 0.5476803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1531325217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000044 -0.000111 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124860444 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9948 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 0.000002127 -0.000005952 -0.000013983 2 1 -0.000005652 0.000009973 0.000010589 3 6 -0.000020007 -0.000025782 -0.000021141 4 1 0.000005782 0.000018650 0.000010580 5 6 0.000023208 0.000036766 0.000019648 6 1 -0.000002864 -0.000016486 -0.000013674 7 6 -0.000013741 -0.000011481 -0.000002410 8 1 0.000001919 0.000002134 0.000005720 9 6 0.000009781 -0.000012217 -0.000016277 10 6 0.000013014 0.000000479 -0.000001855 11 8 -0.000003487 0.000005439 0.000011069 12 8 -0.000010145 -0.000000920 0.000005905 13 8 -0.000003118 -0.000005399 0.000002238 14 8 -0.000001881 -0.000000232 0.000003223 15 6 0.000001399 -0.000005364 0.000002542 16 1 -0.000001086 0.000001452 -0.000001501 17 1 -0.000001467 0.000003831 -0.000001199 18 1 -0.000000114 0.000001183 0.000000426 19 6 0.000004331 0.000001859 -0.000004140 20 1 0.000000334 0.000001258 0.000001584 21 1 0.000000245 -0.000000364 0.000000793 22 1 0.000001423 0.000001172 0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036766 RMS 0.000010115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015530 RMS 0.000003855 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.77D-07 DEPred=-2.73D-08 R= 6.49D+00 Trust test= 6.49D+00 RLast= 2.51D-02 DXMaxT set to 6.99D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00046 0.00160 0.00740 0.00974 Eigenvalues --- 0.01138 0.01840 0.02003 0.02082 0.03476 Eigenvalues --- 0.03536 0.03857 0.03980 0.04904 0.06352 Eigenvalues --- 0.07124 0.07718 0.08261 0.10242 0.10281 Eigenvalues --- 0.10888 0.10923 0.11019 0.15403 0.15965 Eigenvalues --- 0.15974 0.16000 0.16007 0.16014 0.16030 Eigenvalues --- 0.16145 0.19774 0.24117 0.24543 0.24897 Eigenvalues --- 0.25016 0.25051 0.25106 0.26778 0.26938 Eigenvalues --- 0.30230 0.30826 0.32332 0.32853 0.34195 Eigenvalues --- 0.34235 0.34241 0.34253 0.34273 0.34343 Eigenvalues --- 0.35736 0.37626 0.37918 0.38014 0.40382 Eigenvalues --- 0.48976 0.50794 0.54534 1.01365 1.02853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.03112957D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52369 -0.44958 -1.26263 2.19077 -1.00225 Iteration 1 RMS(Cart)= 0.00140473 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10068 0.00002 0.00005 0.00001 0.00006 2.10074 R2 2.88861 0.00000 -0.00006 0.00005 0.00000 2.88860 R3 2.98633 0.00000 -0.00002 0.00001 -0.00002 2.98632 R4 2.84824 0.00000 0.00002 -0.00001 0.00001 2.84826 R5 2.01081 0.00000 0.00001 0.00000 0.00001 2.01082 R6 2.53595 0.00001 0.00000 0.00003 0.00003 2.53597 R7 2.01264 0.00000 0.00000 0.00001 0.00000 2.01264 R8 2.88699 0.00001 0.00000 0.00004 0.00005 2.88704 R9 2.10268 0.00001 0.00005 0.00000 0.00005 2.10273 R10 2.84361 0.00000 -0.00003 0.00002 -0.00001 2.84360 R11 2.27806 -0.00001 -0.00002 0.00000 -0.00002 2.27804 R12 2.60159 0.00001 -0.00001 0.00003 0.00001 2.60160 R13 2.28178 0.00001 0.00001 0.00000 0.00001 2.28179 R14 2.59545 0.00000 0.00000 0.00000 0.00000 2.59544 R15 2.74710 -0.00001 0.00001 -0.00002 -0.00001 2.74709 R16 2.74938 0.00000 0.00002 -0.00001 0.00001 2.74939 R17 2.06874 0.00000 0.00002 -0.00001 0.00001 2.06875 R18 2.06872 0.00000 -0.00005 0.00000 -0.00005 2.06867 R19 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R20 2.06967 0.00000 0.00000 0.00000 0.00000 2.06966 R21 2.06856 0.00000 0.00001 0.00000 0.00000 2.06857 R22 2.06896 0.00000 -0.00002 0.00000 -0.00002 2.06894 A1 2.00211 0.00000 -0.00002 0.00001 -0.00001 2.00210 A2 1.96585 0.00000 0.00004 -0.00001 0.00002 1.96587 A3 1.92677 0.00000 0.00003 -0.00003 0.00000 1.92677 A4 1.49278 0.00000 0.00001 0.00000 0.00002 1.49279 A5 2.00227 0.00000 0.00001 0.00003 0.00004 2.00231 A6 2.04228 0.00000 -0.00008 0.00001 -0.00007 2.04221 A7 2.24117 0.00000 0.00002 0.00002 0.00004 2.24120 A8 1.64815 0.00000 0.00001 0.00000 0.00000 1.64815 A9 2.39384 0.00000 -0.00002 -0.00001 -0.00004 2.39381 A10 2.39918 0.00000 0.00000 0.00001 0.00000 2.39918 A11 1.64954 0.00000 -0.00002 0.00000 -0.00002 1.64952 A12 2.23441 0.00000 0.00001 0.00000 0.00001 2.23442 A13 1.49268 0.00000 -0.00001 0.00001 0.00000 1.49267 A14 1.96266 0.00000 -0.00005 -0.00002 -0.00007 1.96259 A15 2.05094 0.00000 0.00022 -0.00007 0.00015 2.05108 A16 1.98926 0.00000 -0.00009 0.00002 -0.00007 1.98919 A17 2.05814 0.00000 0.00002 0.00004 0.00006 2.05820 A18 1.88860 0.00000 -0.00008 0.00002 -0.00006 1.88854 A19 2.27270 0.00001 0.00000 0.00004 0.00004 2.27274 A20 1.87286 -0.00001 -0.00004 0.00000 -0.00004 1.87282 A21 2.13709 0.00000 0.00003 -0.00003 0.00000 2.13709 A22 2.23468 0.00000 0.00001 -0.00001 -0.00001 2.23468 A23 1.90953 0.00000 0.00003 0.00001 0.00004 1.90957 A24 2.13743 0.00000 -0.00004 0.00001 -0.00003 2.13741 A25 2.03825 -0.00001 -0.00001 -0.00002 -0.00003 2.03822 A26 2.03297 0.00000 -0.00008 0.00000 -0.00008 2.03289 A27 1.78960 0.00000 -0.00010 0.00000 -0.00009 1.78951 A28 1.92473 0.00000 -0.00021 -0.00002 -0.00023 1.92449 A29 1.89615 0.00000 0.00026 0.00000 0.00026 1.89641 A30 1.95847 0.00000 0.00006 0.00001 0.00007 1.95854 A31 1.95424 0.00000 -0.00002 0.00001 -0.00001 1.95423 A32 1.93474 0.00000 0.00000 0.00001 0.00001 1.93474 A33 1.89373 0.00000 0.00005 -0.00001 0.00005 1.89378 A34 1.79247 0.00000 -0.00002 0.00000 -0.00002 1.79245 A35 1.92511 0.00000 -0.00006 0.00000 -0.00006 1.92506 A36 1.95379 0.00000 -0.00002 0.00000 -0.00002 1.95378 A37 1.93514 0.00000 0.00002 0.00000 0.00002 1.93516 A38 1.95775 0.00000 0.00002 0.00000 0.00002 1.95777 D1 -1.17073 0.00000 0.00050 0.00010 0.00060 -1.17012 D2 1.97729 0.00000 0.00011 0.00000 0.00011 1.97740 D3 -3.14103 0.00000 0.00046 0.00011 0.00057 -3.14046 D4 0.00698 0.00000 0.00007 0.00001 0.00008 0.00706 D5 1.08708 0.00001 0.00054 0.00010 0.00064 1.08772 D6 -2.04809 0.00000 0.00015 0.00000 0.00015 -2.04794 D7 -2.01229 0.00000 -0.00005 -0.00002 -0.00007 -2.01236 D8 -0.02048 0.00000 -0.00015 0.00000 -0.00015 -0.02063 D9 2.18936 0.00000 -0.00011 -0.00005 -0.00017 2.18919 D10 -0.00613 0.00000 -0.00006 -0.00001 -0.00007 -0.00620 D11 1.98567 0.00000 -0.00016 0.00001 -0.00015 1.98552 D12 -2.08768 0.00000 -0.00013 -0.00004 -0.00017 -2.08784 D13 2.01026 0.00000 -0.00005 0.00002 -0.00002 2.01024 D14 -2.28112 0.00000 -0.00015 0.00005 -0.00011 -2.28122 D15 -0.07128 0.00000 -0.00012 -0.00001 -0.00012 -0.07140 D16 2.91504 0.00000 0.00048 0.00012 0.00060 2.91563 D17 -0.19133 0.00000 0.00048 0.00008 0.00056 -0.19077 D18 0.62047 0.00000 0.00047 0.00010 0.00057 0.62104 D19 -2.48589 0.00000 0.00047 0.00006 0.00054 -2.48536 D20 -1.08918 0.00000 0.00049 0.00008 0.00056 -1.08862 D21 2.08764 0.00000 0.00049 0.00004 0.00053 2.08817 D22 3.12226 0.00000 -0.00053 -0.00008 -0.00061 3.12165 D23 -0.00722 0.00000 -0.00007 -0.00001 -0.00008 -0.00730 D24 -0.01193 -0.00001 -0.00098 -0.00020 -0.00118 -0.01311 D25 -3.14141 -0.00001 -0.00052 -0.00013 -0.00065 3.14112 D26 0.00699 0.00000 0.00007 0.00001 0.00008 0.00707 D27 -1.95841 0.00000 0.00013 0.00003 0.00016 -1.95825 D28 2.08172 0.00000 0.00032 -0.00006 0.00026 2.08198 D29 -3.12421 0.00000 0.00046 0.00007 0.00053 -3.12368 D30 1.19357 0.00000 0.00052 0.00009 0.00061 1.19419 D31 -1.04948 0.00001 0.00071 0.00000 0.00071 -1.04877 D32 -1.01210 0.00000 0.00027 -0.00022 0.00005 -1.01205 D33 2.18850 0.00000 0.00025 -0.00024 0.00001 2.18851 D34 -2.76025 0.00000 0.00012 -0.00021 -0.00008 -2.76033 D35 0.44035 0.00000 0.00011 -0.00023 -0.00012 0.44023 D36 1.23333 0.00000 0.00031 -0.00028 0.00002 1.23335 D37 -1.84925 0.00000 0.00029 -0.00031 -0.00002 -1.84926 D38 -3.09287 0.00000 0.00001 -0.00002 -0.00002 -3.09289 D39 0.08060 0.00000 0.00001 -0.00006 -0.00005 0.08055 D40 -3.12931 0.00000 -0.00019 0.00000 -0.00019 -3.12950 D41 0.06737 0.00000 -0.00021 -0.00002 -0.00023 0.06714 D42 1.27682 0.00000 -0.00082 0.00001 -0.00081 1.27601 D43 -2.93563 0.00000 -0.00083 0.00001 -0.00082 -2.93644 D44 -0.84604 0.00000 -0.00084 0.00001 -0.00083 -0.84687 D45 -2.96425 0.00000 -0.00360 -0.00025 -0.00385 -2.96811 D46 -0.87560 0.00000 -0.00368 -0.00025 -0.00394 -0.87953 D47 1.24807 0.00000 -0.00365 -0.00026 -0.00391 1.24416 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008152 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-1.098168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428059 1.404036 0.243856 2 1 0 -0.846763 2.028055 1.063053 3 6 0 0.277924 2.189784 -0.861021 4 1 0 -0.145497 2.865062 -1.565991 5 6 0 1.494047 1.698811 -0.576596 6 1 0 2.485895 1.792434 -0.953149 7 6 0 1.006130 0.834850 0.585104 8 1 0 1.370153 1.169953 1.581762 9 6 0 -1.457864 0.417357 -0.243706 10 6 0 1.204525 -0.653635 0.488238 11 8 0 -1.467489 -0.273512 -1.231536 12 8 0 -2.504113 0.441780 0.650774 13 8 0 0.606037 -1.523669 1.073767 14 8 0 2.262875 -0.919733 -0.345699 15 6 0 2.581338 -2.322771 -0.562113 16 1 0 3.539464 -2.270323 -1.089079 17 1 0 2.664193 -2.844999 0.396412 18 1 0 1.796478 -2.768536 -1.182361 19 6 0 -3.594847 -0.488186 0.408511 20 1 0 -3.253673 -1.497664 0.661606 21 1 0 -4.370028 -0.134136 1.095517 22 1 0 -3.914054 -0.435011 -0.637408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111664 0.000000 3 C 1.528583 2.234533 0.000000 4 H 2.343071 2.846793 1.064081 0.000000 5 C 2.110575 2.876846 1.341979 2.242131 0.000000 6 H 3.174083 3.902204 2.245331 2.906945 1.065044 7 C 1.580292 2.255080 2.111257 3.174148 1.527756 8 H 2.253520 2.433129 2.863600 3.883160 2.225657 9 C 1.507233 2.162270 2.556469 3.076038 3.235232 10 C 2.638004 3.424859 3.280872 4.292278 2.598403 11 O 2.464014 3.308723 3.041640 3.422013 3.617970 12 O 2.324117 2.330890 3.616735 4.043441 4.367133 13 O 3.213965 3.837380 4.200095 5.176301 3.727820 14 O 3.603971 4.510420 3.724873 4.649090 2.738829 15 C 4.857484 5.772584 5.075255 5.946176 4.165997 16 H 5.569459 6.507435 5.530118 6.338656 4.494485 17 H 5.257338 6.043003 5.711782 6.659593 4.791889 18 H 4.938929 5.919112 5.195594 5.971253 4.518363 19 C 3.692718 3.783102 4.876638 5.200092 5.625855 20 H 4.071667 4.287781 5.328025 5.801408 5.855890 21 H 4.316296 4.133947 5.552666 5.824558 6.367341 22 H 4.038673 4.285619 4.950983 5.094583 5.814160 6 7 8 9 10 6 H 0.000000 7 C 2.339422 0.000000 8 H 2.838685 1.112715 0.000000 9 C 4.236435 2.632963 3.449118 0.000000 10 C 3.114925 1.504769 2.132768 2.961601 0.000000 11 O 4.469327 3.263041 4.248582 1.205488 3.200278 12 O 5.412672 3.532793 4.050545 1.376709 3.870446 13 O 4.317267 2.441614 2.845617 3.124581 1.207473 14 O 2.788294 2.350396 2.979739 3.955011 1.373450 15 C 4.134844 3.710520 4.273440 4.891302 2.405175 16 H 4.199343 4.343129 4.865676 5.736860 3.248622 17 H 4.833104 4.040553 4.381716 5.295665 2.634604 18 H 4.618472 4.090595 4.830510 4.649917 2.759369 19 C 6.635569 4.790679 5.364436 2.410828 4.802885 20 H 6.809906 4.857201 5.416885 2.777017 4.540702 21 H 7.410289 5.486577 5.906501 3.252439 5.631546 22 H 6.783845 5.226403 5.951762 2.629525 5.245449 11 12 13 14 15 11 O 0.000000 12 O 2.264801 0.000000 13 O 3.343176 3.703370 0.000000 14 O 3.888178 5.056763 2.263788 0.000000 15 C 4.587002 5.914022 2.686351 1.454912 0.000000 16 H 5.392321 6.848899 3.720267 2.001596 1.094737 17 H 5.131623 6.130172 2.537859 2.102007 1.094696 18 H 4.108654 5.671119 2.838478 2.082210 1.095180 19 C 2.694716 1.453695 4.377468 5.921822 6.515603 20 H 2.876280 2.079279 3.881742 5.637462 6.018775 21 H 3.722812 2.002776 5.166478 6.832984 7.473911 22 H 2.522845 2.101453 4.954243 6.202782 6.764571 16 17 18 19 20 16 H 0.000000 17 H 1.817425 0.000000 18 H 1.815191 1.803137 0.000000 19 C 7.504478 6.688072 6.066074 0.000000 20 H 7.057522 6.075095 5.524433 1.095218 0.000000 21 H 8.479140 7.570851 7.081990 1.094638 1.814865 22 H 7.689428 7.081678 6.192939 1.094836 1.803544 21 22 21 H 0.000000 22 H 1.816994 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762428 1.220543 0.432782 2 1 0 -1.381680 1.578242 1.283884 3 6 0 -0.205664 2.327685 -0.462101 4 1 0 -0.737624 2.990182 -1.102714 5 6 0 1.072865 2.102913 -0.121881 6 1 0 2.031596 2.494435 -0.370606 7 6 0 0.742453 0.963875 0.841166 8 1 0 0.939577 1.203743 1.909688 9 6 0 -1.470723 0.111888 -0.302713 10 6 0 1.319781 -0.394916 0.550116 11 8 0 -1.235968 -0.384305 -1.375971 12 8 0 -2.547655 -0.267185 0.466604 13 8 0 0.923923 -1.469226 0.933713 14 8 0 2.465801 -0.254153 -0.193649 15 6 0 3.145392 -1.482236 -0.576713 16 1 0 4.092443 -1.112828 -0.983017 17 1 0 3.292413 -2.123085 0.298533 18 1 0 2.544649 -1.992552 -1.337044 19 6 0 -3.346055 -1.377633 -0.026036 20 1 0 -2.777162 -2.303197 0.112506 21 1 0 -4.231248 -1.341448 0.616893 22 1 0 -3.595504 -1.227263 -1.081417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170680 0.6929637 0.5476317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1495545827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000013 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124892204 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 0.9948 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 -0.000000398 -0.000006340 -0.000004847 2 1 -0.000000948 0.000001455 0.000000493 3 6 0.000000040 -0.000010807 -0.000000595 4 1 0.000002140 0.000003079 0.000003336 5 6 -0.000004212 0.000008551 0.000006965 6 1 -0.000001402 -0.000004557 -0.000002023 7 6 0.000003466 0.000003998 -0.000001466 8 1 -0.000000061 0.000000452 -0.000001954 9 6 0.000013139 0.000004611 -0.000006762 10 6 -0.000003225 -0.000001611 0.000001164 11 8 -0.000003151 -0.000000504 0.000001454 12 8 -0.000006872 -0.000001319 0.000005596 13 8 0.000001288 0.000001962 -0.000001151 14 8 -0.000000187 0.000001470 0.000000209 15 6 0.000001658 0.000000420 -0.000000861 16 1 -0.000001143 -0.000000234 0.000000739 17 1 0.000000208 -0.000000478 0.000000349 18 1 -0.000000492 -0.000000703 -0.000000496 19 6 0.000002139 0.000002274 0.000000366 20 1 -0.000000300 -0.000000778 0.000000344 21 1 -0.000000786 -0.000000350 -0.000000356 22 1 -0.000000899 -0.000000591 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013139 RMS 0.000003450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008630 RMS 0.000001585 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.18D-08 DEPred=-1.10D-08 R= 2.89D+00 Trust test= 2.89D+00 RLast= 7.39D-03 DXMaxT set to 6.99D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00050 0.00161 0.00631 0.00974 Eigenvalues --- 0.01136 0.01269 0.01947 0.02002 0.03439 Eigenvalues --- 0.03530 0.03884 0.03961 0.04833 0.06151 Eigenvalues --- 0.07081 0.07682 0.08418 0.10243 0.10277 Eigenvalues --- 0.10861 0.10917 0.10997 0.15408 0.15918 Eigenvalues --- 0.15976 0.15994 0.16001 0.16007 0.16016 Eigenvalues --- 0.16211 0.19794 0.23977 0.24490 0.24808 Eigenvalues --- 0.24997 0.25051 0.25199 0.26769 0.26884 Eigenvalues --- 0.30337 0.31040 0.32248 0.32489 0.34197 Eigenvalues --- 0.34235 0.34241 0.34261 0.34264 0.34304 Eigenvalues --- 0.35918 0.37585 0.37930 0.38028 0.40328 Eigenvalues --- 0.48958 0.50867 0.54578 1.01241 1.02263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.48111211D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17344 -0.12087 -0.27977 0.37299 -0.14578 Iteration 1 RMS(Cart)= 0.00008071 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10074 0.00000 0.00003 -0.00001 0.00002 2.10076 R2 2.88860 0.00000 0.00000 -0.00001 -0.00002 2.88859 R3 2.98632 0.00000 -0.00001 0.00000 -0.00001 2.98631 R4 2.84826 0.00000 -0.00001 -0.00001 -0.00002 2.84824 R5 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R6 2.53597 0.00000 0.00000 -0.00001 -0.00001 2.53597 R7 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R8 2.88704 -0.00001 0.00001 -0.00002 -0.00001 2.88703 R9 2.10273 0.00000 0.00000 -0.00001 0.00000 2.10272 R10 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R11 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R12 2.60160 0.00001 0.00002 0.00001 0.00003 2.60163 R13 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R14 2.59544 0.00000 0.00000 -0.00001 0.00000 2.59544 R15 2.74709 0.00000 0.00000 -0.00001 0.00000 2.74708 R16 2.74939 0.00000 0.00001 0.00000 0.00001 2.74939 R17 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R18 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R19 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R20 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R21 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A1 2.00210 0.00000 -0.00002 0.00000 -0.00002 2.00208 A2 1.96587 0.00000 -0.00001 0.00001 0.00000 1.96587 A3 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A4 1.49279 0.00000 0.00000 -0.00001 0.00000 1.49279 A5 2.00231 0.00000 0.00003 -0.00002 0.00001 2.00232 A6 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 A7 2.24120 0.00000 0.00001 0.00000 0.00001 2.24122 A8 1.64815 0.00000 0.00000 0.00000 0.00000 1.64816 A9 2.39381 0.00000 -0.00001 0.00000 -0.00001 2.39379 A10 2.39918 0.00000 0.00001 0.00000 0.00001 2.39919 A11 1.64952 0.00000 -0.00001 0.00000 0.00000 1.64952 A12 2.23442 0.00000 0.00000 -0.00001 -0.00001 2.23441 A13 1.49267 0.00000 0.00000 0.00000 0.00000 1.49268 A14 1.96259 0.00000 0.00001 0.00000 0.00001 1.96260 A15 2.05108 0.00000 0.00001 -0.00001 0.00000 2.05108 A16 1.98919 0.00000 -0.00001 -0.00001 -0.00002 1.98918 A17 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 A18 1.88854 0.00000 -0.00001 0.00001 0.00000 1.88854 A19 2.27274 0.00000 0.00001 0.00002 0.00003 2.27277 A20 1.87282 0.00000 -0.00001 0.00000 -0.00001 1.87281 A21 2.13709 0.00000 0.00000 -0.00001 -0.00002 2.13708 A22 2.23468 0.00000 0.00001 -0.00001 0.00000 2.23468 A23 1.90957 0.00000 0.00000 0.00000 0.00000 1.90957 A24 2.13741 0.00000 0.00000 0.00001 0.00000 2.13741 A25 2.03822 0.00000 0.00000 0.00000 0.00000 2.03822 A26 2.03289 0.00000 0.00001 0.00000 0.00000 2.03289 A27 1.78951 0.00000 0.00001 0.00000 0.00000 1.78951 A28 1.92449 0.00000 0.00001 0.00000 0.00001 1.92450 A29 1.89641 0.00000 -0.00001 0.00000 -0.00001 1.89639 A30 1.95854 0.00000 0.00001 0.00000 0.00000 1.95854 A31 1.95423 0.00000 0.00000 0.00000 0.00000 1.95423 A32 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A33 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A34 1.79245 0.00000 0.00001 0.00000 0.00001 1.79246 A35 1.92506 0.00000 0.00001 0.00001 0.00001 1.92507 A36 1.95378 0.00000 -0.00001 0.00000 -0.00001 1.95377 A37 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A38 1.95777 0.00000 0.00000 -0.00001 -0.00001 1.95777 D1 -1.17012 0.00000 0.00010 0.00003 0.00013 -1.16999 D2 1.97740 0.00000 -0.00001 0.00002 0.00001 1.97741 D3 -3.14046 0.00000 0.00011 0.00003 0.00014 -3.14033 D4 0.00706 0.00000 0.00000 0.00001 0.00001 0.00707 D5 1.08772 0.00000 0.00011 0.00001 0.00012 1.08784 D6 -2.04794 0.00000 0.00000 0.00000 0.00000 -2.04795 D7 -2.01236 0.00000 0.00002 -0.00001 0.00001 -2.01234 D8 -0.02063 0.00000 0.00001 -0.00002 0.00000 -0.02063 D9 2.18919 0.00000 0.00002 -0.00001 0.00000 2.18919 D10 -0.00620 0.00000 0.00000 -0.00001 -0.00001 -0.00621 D11 1.98552 0.00000 -0.00001 -0.00002 -0.00003 1.98550 D12 -2.08784 0.00000 -0.00001 -0.00001 -0.00002 -2.08786 D13 2.01024 0.00000 0.00003 -0.00003 0.00001 2.01024 D14 -2.28122 0.00000 0.00003 -0.00004 -0.00001 -2.28123 D15 -0.07140 0.00000 0.00003 -0.00003 -0.00001 -0.07141 D16 2.91563 0.00000 -0.00011 0.00012 0.00002 2.91565 D17 -0.19077 0.00000 -0.00010 0.00012 0.00002 -0.19075 D18 0.62104 0.00000 -0.00010 0.00014 0.00004 0.62108 D19 -2.48536 0.00000 -0.00010 0.00014 0.00004 -2.48532 D20 -1.08862 0.00000 -0.00013 0.00015 0.00002 -1.08860 D21 2.08817 0.00000 -0.00012 0.00015 0.00003 2.08820 D22 3.12165 0.00000 -0.00011 -0.00005 -0.00016 3.12149 D23 -0.00730 0.00000 0.00000 -0.00001 -0.00001 -0.00732 D24 -0.01311 0.00000 -0.00024 -0.00007 -0.00031 -0.01341 D25 3.14112 0.00000 -0.00013 -0.00003 -0.00016 3.14097 D26 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D27 -1.95825 0.00000 -0.00001 0.00001 0.00000 -1.95825 D28 2.08198 0.00000 0.00002 -0.00001 0.00001 2.08199 D29 -3.12368 0.00000 0.00010 0.00004 0.00014 -3.12354 D30 1.19419 0.00000 0.00009 0.00004 0.00013 1.19432 D31 -1.04877 0.00000 0.00011 0.00002 0.00014 -1.04863 D32 -1.01205 0.00000 0.00010 -0.00015 -0.00004 -1.01210 D33 2.18851 0.00000 0.00012 -0.00016 -0.00004 2.18847 D34 -2.76033 0.00000 0.00009 -0.00014 -0.00005 -2.76038 D35 0.44023 0.00000 0.00011 -0.00015 -0.00005 0.44019 D36 1.23335 0.00000 0.00011 -0.00015 -0.00003 1.23332 D37 -1.84926 0.00000 0.00013 -0.00016 -0.00003 -1.84929 D38 -3.09289 0.00000 0.00004 -0.00002 0.00002 -3.09287 D39 0.08055 0.00000 0.00004 -0.00003 0.00002 0.08057 D40 -3.12950 0.00000 -0.00001 0.00001 0.00001 -3.12949 D41 0.06714 0.00000 0.00000 0.00001 0.00001 0.06715 D42 1.27601 0.00000 0.00003 0.00009 0.00012 1.27612 D43 -2.93644 0.00000 0.00002 0.00009 0.00011 -2.93633 D44 -0.84687 0.00000 0.00002 0.00009 0.00011 -0.84676 D45 -2.96811 0.00000 0.00012 0.00007 0.00019 -2.96791 D46 -0.87953 0.00000 0.00013 0.00007 0.00020 -0.87933 D47 1.24416 0.00000 0.00013 0.00007 0.00020 1.24436 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.156977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1117 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5286 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5803 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5072 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0641 -DE/DX = 0.0 ! ! R6 R(3,5) 1.342 -DE/DX = 0.0 ! ! R7 R(5,6) 1.065 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5278 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1127 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5048 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2055 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3767 -DE/DX = 0.0 ! ! R13 R(10,13) 1.2075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3734 -DE/DX = 0.0 ! ! R15 R(12,19) 1.4537 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4549 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0947 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0952 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7119 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.6361 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3959 -DE/DX = 0.0 ! ! A4 A(3,1,7) 85.5306 -DE/DX = 0.0 ! ! A5 A(3,1,9) 114.7239 -DE/DX = 0.0 ! ! A6 A(7,1,9) 117.0098 -DE/DX = 0.0 ! ! A7 A(1,3,4) 128.4115 -DE/DX = 0.0 ! ! A8 A(1,3,5) 94.4323 -DE/DX = 0.0 ! ! A9 A(4,3,5) 137.1551 -DE/DX = 0.0 ! ! A10 A(3,5,6) 137.463 -DE/DX = 0.0 ! ! A11 A(3,5,7) 94.5104 -DE/DX = 0.0 ! ! A12 A(6,5,7) 128.0227 -DE/DX = 0.0 ! ! A13 A(1,7,5) 85.524 -DE/DX = 0.0 ! ! A14 A(1,7,8) 112.4483 -DE/DX = 0.0 ! ! A15 A(1,7,10) 117.5185 -DE/DX = 0.0 ! ! A16 A(5,7,8) 113.9724 -DE/DX = 0.0 ! ! A17 A(5,7,10) 117.9262 -DE/DX = 0.0 ! ! A18 A(8,7,10) 108.2055 -DE/DX = 0.0 ! ! A19 A(1,9,11) 130.2182 -DE/DX = 0.0 ! ! A20 A(1,9,12) 107.3046 -DE/DX = 0.0 ! ! A21 A(11,9,12) 122.4464 -DE/DX = 0.0 ! ! A22 A(7,10,13) 128.0376 -DE/DX = 0.0 ! ! A23 A(7,10,14) 109.4103 -DE/DX = 0.0 ! ! A24 A(13,10,14) 122.4644 -DE/DX = 0.0 ! ! A25 A(9,12,19) 116.7814 -DE/DX = 0.0 ! ! A26 A(10,14,15) 116.4761 -DE/DX = 0.0 ! ! A27 A(14,15,16) 102.5313 -DE/DX = 0.0 ! ! A28 A(14,15,17) 110.2653 -DE/DX = 0.0 ! ! A29 A(14,15,18) 108.6561 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.2159 -DE/DX = 0.0 ! ! A31 A(16,15,18) 111.9689 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8526 -DE/DX = 0.0 ! ! A33 A(12,19,20) 108.5057 -DE/DX = 0.0 ! ! A34 A(12,19,21) 102.6996 -DE/DX = 0.0 ! ! A35 A(12,19,22) 110.2976 -DE/DX = 0.0 ! ! A36 A(20,19,21) 111.9431 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.8766 -DE/DX = 0.0 ! ! A38 A(21,19,22) 112.1721 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -67.0432 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 113.2968 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.9353 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.4046 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) 62.3215 -DE/DX = 0.0 ! ! D6 D(9,1,3,5) -117.3385 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) -115.2995 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -1.1819 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 125.4313 -DE/DX = 0.0 ! ! D10 D(3,1,7,5) -0.3554 -DE/DX = 0.0 ! ! D11 D(3,1,7,8) 113.7622 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -119.6246 -DE/DX = 0.0 ! ! D13 D(9,1,7,5) 115.1781 -DE/DX = 0.0 ! ! D14 D(9,1,7,8) -130.7043 -DE/DX = 0.0 ! ! D15 D(9,1,7,10) -4.0912 -DE/DX = 0.0 ! ! D16 D(2,1,9,11) 167.0534 -DE/DX = 0.0 ! ! D17 D(2,1,9,12) -10.9301 -DE/DX = 0.0 ! ! D18 D(3,1,9,11) 35.5831 -DE/DX = 0.0 ! ! D19 D(3,1,9,12) -142.4004 -DE/DX = 0.0 ! ! D20 D(7,1,9,11) -62.3733 -DE/DX = 0.0 ! ! D21 D(7,1,9,12) 119.6432 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) 178.8574 -DE/DX = 0.0 ! ! D23 D(1,3,5,7) -0.4185 -DE/DX = 0.0 ! ! D24 D(4,3,5,6) -0.7509 -DE/DX = 0.0 ! ! D25 D(4,3,5,7) 179.9732 -DE/DX = 0.0 ! ! D26 D(3,5,7,1) 0.4049 -DE/DX = 0.0 ! ! D27 D(3,5,7,8) -112.1996 -DE/DX = 0.0 ! ! D28 D(3,5,7,10) 119.2887 -DE/DX = 0.0 ! ! D29 D(6,5,7,1) -178.9737 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) 68.4218 -DE/DX = 0.0 ! ! D31 D(6,5,7,10) -60.0899 -DE/DX = 0.0 ! ! D32 D(1,7,10,13) -57.9864 -DE/DX = 0.0 ! ! D33 D(1,7,10,14) 125.3926 -DE/DX = 0.0 ! ! D34 D(5,7,10,13) -158.1555 -DE/DX = 0.0 ! ! D35 D(5,7,10,14) 25.2235 -DE/DX = 0.0 ! ! D36 D(8,7,10,13) 70.666 -DE/DX = 0.0 ! ! D37 D(8,7,10,14) -105.955 -DE/DX = 0.0 ! ! D38 D(1,9,12,19) -177.2093 -DE/DX = 0.0 ! ! D39 D(11,9,12,19) 4.6153 -DE/DX = 0.0 ! ! D40 D(7,10,14,15) -179.3072 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 3.8468 -DE/DX = 0.0 ! ! D42 D(9,12,19,20) 73.1098 -DE/DX = 0.0 ! ! D43 D(9,12,19,21) -168.2459 -DE/DX = 0.0 ! ! D44 D(9,12,19,22) -48.5222 -DE/DX = 0.0 ! ! D45 D(10,14,15,16) -170.06 -DE/DX = 0.0 ! ! D46 D(10,14,15,17) -50.3936 -DE/DX = 0.0 ! ! D47 D(10,14,15,18) 71.2853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428059 1.404036 0.243856 2 1 0 -0.846763 2.028055 1.063053 3 6 0 0.277924 2.189784 -0.861021 4 1 0 -0.145497 2.865062 -1.565991 5 6 0 1.494047 1.698811 -0.576596 6 1 0 2.485895 1.792434 -0.953149 7 6 0 1.006130 0.834850 0.585104 8 1 0 1.370153 1.169953 1.581762 9 6 0 -1.457864 0.417357 -0.243706 10 6 0 1.204525 -0.653635 0.488238 11 8 0 -1.467489 -0.273512 -1.231536 12 8 0 -2.504113 0.441780 0.650774 13 8 0 0.606037 -1.523669 1.073767 14 8 0 2.262875 -0.919733 -0.345699 15 6 0 2.581338 -2.322771 -0.562113 16 1 0 3.539464 -2.270323 -1.089079 17 1 0 2.664193 -2.844999 0.396412 18 1 0 1.796478 -2.768536 -1.182361 19 6 0 -3.594847 -0.488186 0.408511 20 1 0 -3.253673 -1.497664 0.661606 21 1 0 -4.370028 -0.134136 1.095517 22 1 0 -3.914054 -0.435011 -0.637408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111664 0.000000 3 C 1.528583 2.234533 0.000000 4 H 2.343071 2.846793 1.064081 0.000000 5 C 2.110575 2.876846 1.341979 2.242131 0.000000 6 H 3.174083 3.902204 2.245331 2.906945 1.065044 7 C 1.580292 2.255080 2.111257 3.174148 1.527756 8 H 2.253520 2.433129 2.863600 3.883160 2.225657 9 C 1.507233 2.162270 2.556469 3.076038 3.235232 10 C 2.638004 3.424859 3.280872 4.292278 2.598403 11 O 2.464014 3.308723 3.041640 3.422013 3.617970 12 O 2.324117 2.330890 3.616735 4.043441 4.367133 13 O 3.213965 3.837380 4.200095 5.176301 3.727820 14 O 3.603971 4.510420 3.724873 4.649090 2.738829 15 C 4.857484 5.772584 5.075255 5.946176 4.165997 16 H 5.569459 6.507435 5.530118 6.338656 4.494485 17 H 5.257338 6.043003 5.711782 6.659593 4.791889 18 H 4.938929 5.919112 5.195594 5.971253 4.518363 19 C 3.692718 3.783102 4.876638 5.200092 5.625855 20 H 4.071667 4.287781 5.328025 5.801408 5.855890 21 H 4.316296 4.133947 5.552666 5.824558 6.367341 22 H 4.038673 4.285619 4.950983 5.094583 5.814160 6 7 8 9 10 6 H 0.000000 7 C 2.339422 0.000000 8 H 2.838685 1.112715 0.000000 9 C 4.236435 2.632963 3.449118 0.000000 10 C 3.114925 1.504769 2.132768 2.961601 0.000000 11 O 4.469327 3.263041 4.248582 1.205488 3.200278 12 O 5.412672 3.532793 4.050545 1.376709 3.870446 13 O 4.317267 2.441614 2.845617 3.124581 1.207473 14 O 2.788294 2.350396 2.979739 3.955011 1.373450 15 C 4.134844 3.710520 4.273440 4.891302 2.405175 16 H 4.199343 4.343129 4.865676 5.736860 3.248622 17 H 4.833104 4.040553 4.381716 5.295665 2.634604 18 H 4.618472 4.090595 4.830510 4.649917 2.759369 19 C 6.635569 4.790679 5.364436 2.410828 4.802885 20 H 6.809906 4.857201 5.416885 2.777017 4.540702 21 H 7.410289 5.486577 5.906501 3.252439 5.631546 22 H 6.783845 5.226403 5.951762 2.629525 5.245449 11 12 13 14 15 11 O 0.000000 12 O 2.264801 0.000000 13 O 3.343176 3.703370 0.000000 14 O 3.888178 5.056763 2.263788 0.000000 15 C 4.587002 5.914022 2.686351 1.454912 0.000000 16 H 5.392321 6.848899 3.720267 2.001596 1.094737 17 H 5.131623 6.130172 2.537859 2.102007 1.094696 18 H 4.108654 5.671119 2.838478 2.082210 1.095180 19 C 2.694716 1.453695 4.377468 5.921822 6.515603 20 H 2.876280 2.079279 3.881742 5.637462 6.018775 21 H 3.722812 2.002776 5.166478 6.832984 7.473911 22 H 2.522845 2.101453 4.954243 6.202782 6.764571 16 17 18 19 20 16 H 0.000000 17 H 1.817425 0.000000 18 H 1.815191 1.803137 0.000000 19 C 7.504478 6.688072 6.066074 0.000000 20 H 7.057522 6.075095 5.524433 1.095218 0.000000 21 H 8.479140 7.570851 7.081990 1.094638 1.814865 22 H 7.689428 7.081678 6.192939 1.094836 1.803544 21 22 21 H 0.000000 22 H 1.816994 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762428 1.220543 0.432782 2 1 0 -1.381680 1.578242 1.283884 3 6 0 -0.205664 2.327685 -0.462101 4 1 0 -0.737624 2.990182 -1.102714 5 6 0 1.072865 2.102913 -0.121881 6 1 0 2.031596 2.494435 -0.370606 7 6 0 0.742453 0.963875 0.841166 8 1 0 0.939577 1.203743 1.909688 9 6 0 -1.470723 0.111888 -0.302713 10 6 0 1.319781 -0.394916 0.550116 11 8 0 -1.235968 -0.384305 -1.375971 12 8 0 -2.547655 -0.267185 0.466604 13 8 0 0.923923 -1.469226 0.933713 14 8 0 2.465801 -0.254153 -0.193649 15 6 0 3.145392 -1.482236 -0.576713 16 1 0 4.092443 -1.112828 -0.983017 17 1 0 3.292413 -2.123085 0.298533 18 1 0 2.544649 -1.992552 -1.337044 19 6 0 -3.346055 -1.377633 -0.026036 20 1 0 -2.777162 -2.303197 0.112506 21 1 0 -4.231248 -1.341448 0.616893 22 1 0 -3.595504 -1.227263 -1.081417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170680 0.6929637 0.5476317 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50985 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47412 -0.45611 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40421 -0.38710 Alpha virt. eigenvalues -- 0.01063 0.01281 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16038 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 1 1 C 1S 0.17456 0.08130 0.37502 -0.10577 0.06962 2 1PX 0.02854 -0.02055 0.14839 -0.01970 -0.03884 3 1PY -0.04060 -0.02733 0.07005 -0.00387 -0.02139 4 1PZ -0.04651 -0.04705 -0.02849 -0.00178 0.01987 5 2 H 1S 0.05063 0.02218 0.12515 -0.04209 0.04761 6 3 C 1S 0.11150 0.05158 0.38453 -0.07742 0.01228 7 1PX 0.01579 -0.00082 0.09641 -0.00995 0.00020 8 1PY -0.05172 -0.02252 -0.11391 0.02216 -0.00435 9 1PZ 0.03171 0.00911 0.11345 -0.02478 0.01074 10 4 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 11 5 C 1S 0.10431 0.03405 0.39656 -0.05250 0.01568 12 1PX -0.04838 -0.02141 -0.16270 0.04133 -0.00506 13 1PY -0.03584 -0.00024 -0.07537 -0.00139 -0.00545 14 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 15 6 H 1S 0.02416 0.00694 0.10298 -0.00673 0.00437 16 7 C 1S 0.18111 -0.02160 0.39930 -0.05879 0.02785 17 1PX -0.01549 -0.03464 -0.06504 0.06038 -0.00501 18 1PY -0.04654 0.06724 0.10106 -0.01875 0.00291 19 1PZ -0.03767 -0.01507 -0.10261 -0.00874 -0.00303 20 8 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 21 9 C 1S 0.35443 0.34863 -0.03311 -0.01946 0.09838 22 1PX 0.03131 -0.00107 0.08153 0.01298 -0.23060 23 1PY -0.07577 -0.10076 0.13240 -0.03045 -0.00751 24 1PZ -0.14309 -0.17269 0.10311 -0.07211 0.28156 25 10 C 1S 0.37660 -0.33717 0.05089 0.06473 0.01693 26 1PX -0.04387 0.01406 0.01561 0.27512 0.03808 27 1PY -0.15261 0.20491 0.19191 0.11626 0.02781 28 1PZ 0.03822 -0.04496 -0.04564 -0.18728 -0.02566 29 11 O 1S 0.42489 0.46598 -0.19668 0.09621 -0.33529 30 1PX -0.04370 -0.05755 0.04306 -0.00575 -0.03227 31 1PY 0.09211 0.09356 -0.00570 0.00967 -0.06235 32 1PZ 0.20511 0.21253 -0.06321 0.01898 -0.05602 33 12 O 1S 0.14002 0.17034 -0.14542 -0.08088 0.75541 34 1PX 0.06165 0.05625 0.00878 -0.01764 0.05992 35 1PY -0.00768 -0.01725 0.04787 -0.00604 -0.05924 36 1PZ -0.08263 -0.09553 0.05644 0.00916 -0.14422 37 13 O 1S 0.43683 -0.46540 -0.21092 -0.30436 -0.05085 38 1PX 0.07963 -0.09198 -0.02902 0.02779 0.00252 39 1PY 0.21034 -0.20347 -0.03962 -0.09132 -0.01213 40 1PZ -0.07964 0.07881 0.01953 -0.00612 0.00064 41 14 O 1S 0.17188 -0.18502 0.08462 0.75296 0.11245 42 1PX -0.08110 0.06629 -0.04514 -0.06540 -0.01192 43 1PY -0.06252 0.07983 0.03428 -0.14971 -0.01959 44 1PZ 0.05477 -0.05132 0.02044 0.04971 0.00893 45 15 C 1S 0.06054 -0.07698 -0.01630 0.24966 0.03477 46 1PX -0.03832 0.04159 -0.00227 -0.09305 -0.01345 47 1PY 0.02306 -0.02843 0.00608 0.13562 0.01976 48 1PZ 0.02417 -0.02711 -0.00035 0.05422 0.00791 49 16 H 1S 0.01316 -0.01913 -0.00631 0.08631 0.01196 50 17 H 1S 0.03199 -0.03877 -0.00940 0.09064 0.01251 51 18 H 1S 0.02701 -0.03262 -0.00709 0.09000 0.01236 52 19 C 1S 0.05125 0.06852 -0.08151 -0.01228 0.23690 53 1PX 0.03389 0.04007 -0.03090 -0.00855 0.10395 54 1PY 0.02650 0.03400 -0.03330 -0.01063 0.12778 55 1PZ -0.00665 -0.00579 -0.00487 -0.00468 0.04279 56 20 H 1S 0.02292 0.02906 -0.03144 -0.00412 0.08522 57 21 H 1S 0.01069 0.01631 -0.02648 -0.00399 0.08116 58 22 H 1S 0.02841 0.03593 -0.03484 -0.00312 0.08555 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 1 1 C 1S -0.26328 -0.06156 0.11822 0.36096 -0.15510 2 1PX 0.14010 0.08801 0.04265 -0.12417 -0.12474 3 1PY 0.05418 0.14694 -0.12806 -0.02827 -0.08016 4 1PZ 0.04377 -0.03055 0.10445 -0.05004 -0.17804 5 2 H 1S -0.12855 -0.04214 0.05994 0.16682 -0.12304 6 3 C 1S -0.05955 0.26004 -0.33590 0.04054 0.17576 7 1PX 0.08425 0.08821 -0.08579 -0.18430 0.05605 8 1PY 0.02939 0.01225 -0.06174 -0.06211 0.08572 9 1PZ -0.01059 0.01904 0.04090 0.01910 -0.13407 10 4 H 1S -0.03570 0.09736 -0.16860 0.03964 0.14541 11 5 C 1S 0.11997 0.21205 -0.21767 -0.28077 0.14093 12 1PX 0.04156 -0.10462 0.09422 -0.05800 0.02290 13 1PY -0.04572 0.06545 -0.12838 0.00621 0.08870 14 1PZ 0.03296 -0.04098 0.12232 -0.02171 -0.14665 15 6 H 1S 0.06150 0.06840 -0.09876 -0.15407 0.11672 16 7 C 1S 0.20593 -0.12704 0.36356 -0.17324 -0.19217 17 1PX 0.13479 -0.05625 -0.00895 -0.15312 0.15231 18 1PY -0.05285 0.16647 -0.13481 -0.03445 -0.14662 19 1PZ -0.01397 -0.03125 0.09293 0.00478 -0.12404 20 8 H 1S 0.08729 -0.05759 0.19116 -0.09129 -0.15821 21 9 C 1S -0.27032 -0.19375 0.03310 0.15658 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-0.21035 0.14153 -0.25622 42 1PX -0.19174 0.22136 0.07414 -0.02843 -0.24266 43 1PY 0.15513 -0.16568 -0.07291 0.02417 -0.01046 44 1PZ 0.11998 -0.13762 -0.03997 0.01040 0.14455 45 15 C 1S -0.31818 0.38143 0.38509 -0.20828 0.15772 46 1PX -0.00193 0.01335 0.06029 -0.03891 0.03065 47 1PY -0.03345 0.02193 -0.07375 0.05539 -0.19906 48 1PZ 0.00262 -0.00896 -0.03422 0.02039 -0.01473 49 16 H 1S -0.14783 0.18092 0.19725 -0.10797 0.05647 50 17 H 1S -0.13044 0.16072 0.18541 -0.10577 0.13534 51 18 H 1S -0.13282 0.16299 0.18692 -0.10435 0.12307 52 19 C 1S 0.37253 0.33313 0.16589 0.40958 0.11010 53 1PX 0.00369 -0.00657 -0.02704 -0.08110 -0.03736 54 1PY 0.02722 0.01447 -0.03589 -0.09769 -0.09757 55 1PZ 0.02958 0.02230 -0.00714 -0.03244 -0.08743 56 20 H 1S 0.15539 0.14074 0.08309 0.20485 0.08085 57 21 H 1S 0.17252 0.15761 0.08460 0.21132 0.03927 58 22 H 1S 0.15255 0.13904 0.07872 0.20379 0.09568 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 1 1 C 1S -0.12694 -0.19101 -0.05364 0.09685 0.04862 2 1PX -0.01836 0.05958 0.06152 -0.32051 0.03045 3 1PY -0.18240 0.06024 -0.24181 -0.03475 -0.02747 4 1PZ 0.03553 -0.03442 -0.26269 0.11335 0.17608 5 2 H 1S -0.07225 -0.11077 -0.21945 0.21705 0.09376 6 3 C 1S -0.27978 0.29000 -0.00103 0.02029 -0.02108 7 1PX 0.22208 -0.12613 0.04036 -0.07258 0.13175 8 1PY -0.02268 0.18829 -0.05880 0.18402 0.02478 9 1PZ 0.03347 -0.15947 -0.11805 -0.12854 0.02889 10 4 H 1S -0.21704 0.31362 0.00755 0.15723 -0.05553 11 5 C 1S 0.33103 -0.19062 0.02849 0.15440 0.05053 12 1PX 0.20218 -0.15932 0.03270 0.31226 -0.03633 13 1PY -0.00620 0.03543 -0.03596 0.20014 0.08753 14 1PZ 0.04483 -0.02345 -0.12139 -0.10009 -0.09288 15 6 H 1S 0.25569 -0.16871 0.04287 0.32103 0.03813 16 7 C 1S 0.08783 0.16223 -0.02186 -0.04373 -0.08590 17 1PX 0.07318 0.07209 0.00148 0.14518 -0.16068 18 1PY 0.15600 -0.15567 -0.21460 -0.10322 -0.10998 19 1PZ -0.01380 0.20728 -0.19718 0.19099 -0.09501 20 8 H 1S 0.06146 0.18359 -0.15908 0.10600 -0.13539 21 9 C 1S 0.22497 0.03571 0.09605 -0.02842 -0.10297 22 1PX -0.05857 -0.15648 0.29816 0.04045 -0.02237 23 1PY -0.04923 -0.12808 0.12154 0.20368 -0.15724 24 1PZ 0.07905 -0.01693 -0.02717 0.05325 0.18188 25 10 C 1S -0.19018 0.01128 0.03829 0.03927 0.11281 26 1PX -0.04232 -0.15468 -0.25754 0.00610 -0.24270 27 1PY -0.01865 0.14136 0.11478 0.06422 -0.09759 28 1PZ 0.03355 0.20654 -0.00128 0.19062 -0.08176 29 11 O 1S -0.19762 -0.10113 -0.14481 0.20135 0.21456 30 1PX -0.06561 -0.12524 0.19623 0.07557 0.05866 31 1PY 0.01305 -0.03936 0.16003 0.04517 -0.27567 32 1PZ 0.14994 0.07843 0.13255 -0.20641 -0.14291 33 12 O 1S -0.21893 -0.11270 0.11739 0.08661 -0.01128 34 1PX 0.22152 0.15976 -0.21098 -0.08822 0.25307 35 1PY 0.06572 0.02703 -0.14870 0.16543 0.01609 36 1PZ -0.13720 -0.17200 0.17330 0.18148 0.07395 37 13 O 1S 0.19727 0.00051 -0.00977 -0.03727 -0.27171 38 1PX -0.06818 -0.10557 -0.19211 0.02327 -0.07189 39 1PY -0.11014 0.09230 0.09432 0.09855 0.30447 40 1PZ 0.05728 0.14343 -0.01002 0.14188 -0.21386 41 14 O 1S 0.14754 0.13908 0.10632 0.04432 -0.01168 42 1PX 0.16355 0.27325 0.14857 0.15764 0.03806 43 1PY 0.03941 0.03796 0.06870 0.06865 -0.18199 44 1PZ -0.10685 -0.09938 -0.22129 0.06448 -0.26254 45 15 C 1S -0.07216 -0.03273 -0.00940 0.00446 -0.04796 46 1PX -0.00277 0.05329 0.03507 0.09571 -0.13232 47 1PY 0.11608 0.18474 0.15069 0.06007 0.18004 48 1PZ -0.00300 -0.00832 -0.09609 0.03548 -0.09425 49 16 H 1S -0.01299 0.05091 0.06825 0.05999 -0.03828 50 17 H 1S -0.07336 -0.08292 -0.10598 0.00632 -0.15661 51 18 H 1S -0.06247 -0.08289 -0.01823 -0.06346 0.00823 52 19 C 1S 0.12140 0.01034 -0.03868 0.04380 0.03411 53 1PX -0.03635 0.02962 0.01546 -0.15083 0.03289 54 1PY -0.13218 -0.05911 0.11484 -0.02326 -0.18946 55 1PZ -0.11450 -0.12145 0.19834 0.06693 -0.05356 56 20 H 1S 0.10215 0.03478 -0.05917 -0.00743 0.12754 57 21 H 1S 0.03494 -0.05419 0.04652 0.12606 -0.02254 58 22 H 1S 0.11398 0.06738 -0.13407 0.00332 0.03164 16 17 18 19 20 O O O O O Eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 1 1 C 1S 0.00052 0.00312 -0.02116 -0.17523 0.03721 2 1PX -0.03216 -0.01451 0.08462 0.07161 0.10269 3 1PY 0.01682 0.10348 -0.04618 -0.19024 -0.23272 4 1PZ -0.01542 -0.07572 -0.15510 -0.15842 0.20508 5 2 H 1S 0.01195 -0.01103 -0.13066 -0.22565 0.03628 6 3 C 1S 0.03578 -0.05415 -0.02135 0.04131 -0.00052 7 1PX -0.08317 0.00660 0.14936 0.04785 0.17829 8 1PY 0.00582 -0.12272 -0.19279 0.04928 0.14043 9 1PZ -0.06004 0.08527 0.08421 -0.10602 -0.12213 10 4 H 1S 0.07304 -0.11492 -0.17761 0.07097 0.04985 11 5 C 1S -0.04573 0.02097 -0.01385 -0.04199 -0.00827 12 1PX 0.01765 -0.00316 -0.20291 -0.13789 -0.05841 13 1PY -0.09808 -0.06082 -0.10928 -0.06934 0.14738 14 1PZ -0.01149 0.02146 -0.03647 0.06213 -0.17612 15 6 H 1S -0.03181 -0.00918 -0.15103 -0.13881 0.02371 16 7 C 1S 0.02185 -0.02040 -0.07277 0.14501 0.02413 17 1PX 0.06548 0.02928 -0.01255 0.04577 -0.23849 18 1PY -0.09570 -0.01014 -0.06824 0.11155 -0.18630 19 1PZ -0.16835 -0.10248 -0.22550 0.12069 0.02492 20 8 H 1S -0.10191 -0.07502 -0.19759 0.17198 -0.02792 21 9 C 1S -0.07460 -0.02487 -0.03750 0.05492 -0.00563 22 1PX -0.08824 -0.25154 -0.02887 0.04235 0.11088 23 1PY 0.02500 0.23068 0.04267 0.12368 -0.11240 24 1PZ 0.09050 -0.17527 0.10669 0.07799 0.09481 25 10 C 1S -0.03539 0.06458 0.03493 -0.07255 -0.03218 26 1PX -0.08812 -0.12211 0.06886 0.04044 -0.06226 27 1PY 0.21095 -0.03184 0.06091 -0.05683 0.08227 28 1PZ -0.19585 -0.01008 0.19832 -0.05690 -0.07738 29 11 O 1S 0.18768 -0.00027 0.16110 0.08938 0.01829 30 1PX -0.00349 -0.23963 0.04854 0.12462 0.13646 31 1PY -0.10783 0.21311 -0.08174 0.07980 -0.20365 32 1PZ -0.21481 -0.16988 -0.19354 -0.10404 0.07947 33 12 O 1S 0.02250 -0.00886 0.05344 0.13628 -0.03225 34 1PX 0.11364 -0.26527 0.13368 0.08372 -0.12579 35 1PY 0.16334 0.32409 0.15752 0.32925 0.03170 36 1PZ 0.02193 -0.27114 0.07524 0.24069 -0.13192 37 13 O 1S 0.30313 -0.12079 -0.00733 0.02328 0.08796 38 1PX -0.27003 -0.02126 0.07759 0.05122 -0.17149 39 1PY -0.27753 0.17038 0.07259 -0.12735 -0.15500 40 1PZ -0.00294 -0.08272 0.19802 -0.05849 -0.02660 41 14 O 1S 0.10371 -0.00540 0.03527 -0.08854 0.01339 42 1PX -0.22289 0.04924 0.24347 -0.06458 -0.01171 43 1PY 0.36035 -0.06955 0.11667 -0.28293 -0.04827 44 1PZ -0.16935 -0.15764 0.29123 -0.05827 0.09883 45 15 C 1S 0.07415 -0.01880 0.01043 -0.02908 0.00589 46 1PX 0.09321 -0.04651 0.29159 -0.28699 -0.03985 47 1PY -0.16751 0.12167 0.04339 -0.00109 -0.11712 48 1PZ -0.28020 -0.08153 0.24882 0.05481 0.27157 49 16 H 1S 0.12623 0.01037 0.12316 -0.20205 -0.12334 50 17 H 1S -0.03257 -0.10501 0.14714 -0.01238 0.19755 51 18 H 1S 0.18503 0.00562 -0.22689 0.06257 -0.07565 52 19 C 1S 0.03508 -0.00155 0.03471 0.05231 -0.00578 53 1PX -0.07396 -0.22047 -0.08210 -0.30960 -0.17085 54 1PY -0.10510 0.24519 -0.13644 -0.15802 0.31308 55 1PZ -0.09118 -0.23054 -0.05597 0.06654 -0.22815 56 20 H 1S 0.04526 -0.22878 0.06276 0.01846 -0.26974 57 21 H 1S 0.02129 0.03204 0.03904 0.22495 0.00646 58 22 H 1S 0.07953 0.20089 0.05595 0.01912 0.20546 21 22 23 24 25 O O O O O Eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50985 -0.48550 1 1 C 1S 0.05693 0.03602 -0.00298 0.03943 0.03914 2 1PX 0.01402 -0.02447 0.04917 -0.00718 0.00645 3 1PY -0.03904 -0.11801 -0.07832 0.22405 -0.17114 4 1PZ -0.23229 -0.04815 -0.15399 -0.03718 0.09333 5 2 H 1S -0.11394 -0.02978 -0.12537 0.05626 0.02531 6 3 C 1S -0.00704 -0.00199 0.00896 0.01103 -0.01674 7 1PX -0.29114 0.23284 -0.15709 -0.25048 0.06113 8 1PY -0.06697 -0.07871 0.00217 -0.08493 0.06239 9 1PZ -0.11910 0.02728 -0.04550 0.05568 -0.14630 10 4 H 1S 0.12429 -0.13660 0.08534 0.03688 0.06636 11 5 C 1S 0.00919 0.00955 -0.00992 0.01199 0.00248 12 1PX 0.28146 -0.15350 0.09620 0.17545 -0.01857 13 1PY -0.15013 0.11837 -0.08122 -0.15732 -0.05407 14 1PZ 0.04279 -0.16371 0.12200 0.09074 -0.07558 15 6 H 1S 0.13914 -0.03641 0.01760 0.06676 -0.01848 16 7 C 1S 0.08151 -0.05936 0.01582 -0.02337 0.07451 17 1PX 0.08009 -0.03950 0.02743 0.12168 -0.04982 18 1PY -0.01784 -0.13943 0.22159 -0.03364 -0.10314 19 1PZ -0.14726 0.10860 0.05148 -0.27117 -0.12372 20 8 H 1S -0.04991 0.01818 0.08450 -0.19635 -0.07289 21 9 C 1S -0.04323 0.00426 0.01272 -0.01917 0.04161 22 1PX 0.00992 0.05214 0.20745 -0.01164 -0.10937 23 1PY 0.14073 0.10690 -0.06612 -0.24750 0.02503 24 1PZ 0.06032 0.04659 0.16106 0.04173 0.06948 25 10 C 1S -0.02317 -0.01014 -0.01986 0.02131 0.06387 26 1PX -0.05275 0.13219 0.15173 0.00740 0.16123 27 1PY 0.05044 0.08579 -0.17590 0.11128 0.08488 28 1PZ -0.03307 0.26983 0.00642 0.17465 -0.05789 29 11 O 1S 0.12602 0.06660 0.05934 -0.04233 0.06675 30 1PX 0.04703 0.06949 0.34730 -0.00486 -0.16974 31 1PY -0.00554 0.02833 -0.23595 -0.31579 -0.07097 32 1PZ -0.28202 -0.14918 0.04443 0.24579 -0.16121 33 12 O 1S -0.02837 -0.02199 0.02295 -0.02198 -0.13417 34 1PX 0.01888 -0.03535 0.00168 0.05696 0.01029 35 1PY -0.14513 -0.09851 -0.00840 0.03316 -0.13316 36 1PZ -0.14431 -0.08424 -0.03205 0.03175 -0.19766 37 13 O 1S 0.04804 0.03358 -0.08370 0.02836 0.10487 38 1PX -0.06090 0.16282 0.28999 0.03077 0.16196 39 1PY -0.11059 0.01768 0.06638 0.04151 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29 30 O O O O O Eigenvalues -- -0.47926 -0.47412 -0.45611 -0.42029 -0.41794 1 1 C 1S 0.04986 -0.04294 0.07691 -0.03204 0.03473 2 1PX 0.23822 -0.37764 0.20392 0.13557 -0.08549 3 1PY -0.18217 0.08060 0.20962 -0.00917 -0.03870 4 1PZ -0.10001 -0.18662 -0.32519 0.05434 -0.03914 5 2 H 1S -0.18499 0.03713 -0.18738 -0.05872 0.03156 6 3 C 1S -0.01266 0.04072 0.05764 -0.02229 0.00905 7 1PX -0.09781 0.12634 -0.10896 -0.07990 0.05000 8 1PY -0.01151 -0.08185 -0.30019 0.21346 -0.12613 9 1PZ -0.10226 0.14638 0.22096 0.16640 -0.12534 10 4 H 1S 0.07469 -0.13814 -0.18706 0.04999 -0.01901 11 5 C 1S -0.02569 0.03556 -0.06036 0.00399 0.00405 12 1PX 0.13198 -0.20094 0.16817 0.03115 -0.01873 13 1PY 0.00870 0.00018 0.29772 0.14202 -0.10212 14 1PZ -0.02931 0.07338 -0.21290 0.25569 -0.14546 15 6 H 1S 0.09181 -0.13656 0.21978 0.01695 -0.01419 16 7 C 1S 0.02709 -0.06544 -0.06900 -0.03887 0.02884 17 1PX -0.26572 0.39453 -0.13170 -0.13220 0.08231 18 1PY 0.09284 0.06195 -0.22180 0.12559 -0.07015 19 1PZ 0.05587 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0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501492 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.419286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178086 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843256 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849005 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847147 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177165 0.000000 0.000000 0.000000 20 H 0.000000 0.847788 0.000000 0.000000 21 H 0.000000 0.000000 0.844146 0.000000 22 H 0.000000 0.000000 0.000000 0.849023 Mulliken charges: 1 1 C -0.209642 2 H 0.188053 3 C -0.144542 4 H 0.170450 5 C -0.106532 6 H 0.172011 7 C -0.214825 8 H 0.184795 9 C 0.619282 10 C 0.618460 11 O -0.489725 12 O -0.431389 13 O -0.501492 14 O -0.419286 15 C -0.178086 16 H 0.156744 17 H 0.150995 18 H 0.152853 19 C -0.177165 20 H 0.152212 21 H 0.155854 22 H 0.150977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021589 3 C 0.025908 5 C 0.065479 7 C -0.030031 9 C 0.619282 10 C 0.618460 11 O -0.489725 12 O -0.431389 13 O -0.501492 14 O -0.419286 15 C 0.282506 19 C 0.281878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4162 Y= 1.5394 Z= 0.7301 Tot= 1.7538 N-N= 4.271495545827D+02 E-N=-7.697024448238D+02 KE=-3.966343225134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189359 -1.007567 2 O -1.182076 -0.976363 3 O -1.147603 -1.100914 4 O -1.124958 -0.926387 5 O -1.122610 -0.920172 6 O -0.983285 -0.923994 7 O -0.968437 -0.911286 8 O -0.889662 -0.875044 9 O -0.878055 -0.863705 10 O -0.778556 -0.706913 11 O -0.768029 -0.716674 12 O -0.693671 -0.642482 13 O -0.671228 -0.578375 14 O -0.649613 -0.597776 15 O -0.632291 -0.517994 16 O -0.617683 -0.493057 17 O -0.610950 -0.511657 18 O -0.596173 -0.526607 19 O -0.582023 -0.513184 20 O -0.545065 -0.502747 21 O -0.543391 -0.487685 22 O -0.528686 -0.466681 23 O -0.519485 -0.461355 24 O -0.509851 -0.447975 25 O -0.485504 -0.410572 26 O -0.479264 -0.405422 27 O -0.474124 -0.406009 28 O -0.456114 -0.428182 29 O -0.420289 -0.304235 30 O -0.417938 -0.288152 31 O -0.416446 -0.284447 32 O -0.404214 -0.265948 33 O -0.387105 -0.362154 34 V 0.010633 -0.284168 35 V 0.012806 -0.229238 36 V 0.023633 -0.210838 37 V 0.040039 -0.204163 38 V 0.046394 -0.201487 39 V 0.083678 -0.222170 40 V 0.092901 -0.215349 41 V 0.104114 -0.193402 42 V 0.110923 -0.178097 43 V 0.123303 -0.155373 44 V 0.127437 -0.112435 45 V 0.136274 -0.162982 46 V 0.160377 -0.127618 47 V 0.167546 -0.076902 48 V 0.178780 -0.246764 49 V 0.185523 -0.242402 50 V 0.190880 -0.230688 51 V 0.192056 -0.249782 52 V 0.193208 -0.231156 53 V 0.194357 -0.248876 54 V 0.195780 -0.224603 55 V 0.207631 -0.269279 56 V 0.208784 -0.248192 57 V 0.209989 -0.266876 58 V 0.210859 -0.230147 Total kinetic energy from orbitals=-3.966343225134D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H10O4|AP6715|26-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4280594145,1.4040361719,0.2438 560762|H,-0.846763476,2.0280545867,1.0630531542|C,0.277923903,2.189783 805,-0.8610209614|H,-0.145496906,2.8650624363,-1.5659905216|C,1.494047 41,1.698811351,-0.5765957446|H,2.4858949077,1.7924344037,-0.9531485004 |C,1.0061299253,0.8348497001,0.5851040614|H,1.3701530507,1.1699533999, 1.5817617317|C,-1.4578640109,0.4173565163,-0.2437057569|C,1.2045253552 ,-0.6536350965,0.4882382362|O,-1.4674892715,-0.2735123686,-1.231535873 6|O,-2.5041132133,0.4417800763,0.6507739037|O,0.6060372545,-1.52366945 53,1.0737668058|O,2.2628748847,-0.9197329812,-0.345699287|C,2.58133802 ,-2.3227709836,-0.5621134954|H,3.5394637334,-2.2703229252,-1.089079057 8|H,2.6641933223,-2.8449990291,0.3964121255|H,1.7964780084,-2.76853555 3,-1.1823613468|C,-3.5948474384,-0.4881863025,0.408511199|H,-3.2536733 905,-1.4976642307,0.6616059978|H,-4.3700276908,-0.1341362185,1.0955173 798|H,-3.9140540533,-0.4350106631,-0.6374076157||Version=EM64W-G09RevD .01|State=1-A|HF=-0.2071249|RMSD=3.150e-009|RMSF=3.450e-006|Dipole=0.3 348245,0.5791628,0.1690727|PG=C01 [X(C8H10O4)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:23:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4280594145,1.4040361719,0.2438560762 H,0,-0.846763476,2.0280545867,1.0630531542 C,0,0.277923903,2.189783805,-0.8610209614 H,0,-0.145496906,2.8650624363,-1.5659905216 C,0,1.49404741,1.698811351,-0.5765957446 H,0,2.4858949077,1.7924344037,-0.9531485004 C,0,1.0061299253,0.8348497001,0.5851040614 H,0,1.3701530507,1.1699533999,1.5817617317 C,0,-1.4578640109,0.4173565163,-0.2437057569 C,0,1.2045253552,-0.6536350965,0.4882382362 O,0,-1.4674892715,-0.2735123686,-1.2315358736 O,0,-2.5041132133,0.4417800763,0.6507739037 O,0,0.6060372545,-1.5236694553,1.0737668058 O,0,2.2628748847,-0.9197329812,-0.345699287 C,0,2.58133802,-2.3227709836,-0.5621134954 H,0,3.5394637334,-2.2703229252,-1.0890790578 H,0,2.6641933223,-2.8449990291,0.3964121255 H,0,1.7964780084,-2.768535553,-1.1823613468 C,0,-3.5948474384,-0.4881863025,0.408511199 H,0,-3.2536733905,-1.4976642307,0.6616059978 H,0,-4.3700276908,-0.1341362185,1.0955173798 H,0,-3.9140540533,-0.4350106631,-0.6374076157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1117 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5286 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5803 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5072 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0641 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.342 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.065 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5278 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1127 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5048 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2055 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3767 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.2075 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3734 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.4537 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4549 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7119 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.6361 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.3959 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 85.5306 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 114.7239 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 117.0098 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 128.4115 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 94.4323 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 137.1551 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 137.463 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 94.5104 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 128.0227 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 85.524 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 112.4483 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 117.5185 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 113.9724 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 117.9262 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 108.2055 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 130.2182 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 107.3046 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 122.4464 calculate D2E/DX2 analytically ! ! A22 A(7,10,13) 128.0376 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 109.4103 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 122.4644 calculate D2E/DX2 analytically ! ! A25 A(9,12,19) 116.7814 calculate D2E/DX2 analytically ! ! A26 A(10,14,15) 116.4761 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 102.5313 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 110.2653 calculate D2E/DX2 analytically ! ! A29 A(14,15,18) 108.6561 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.2159 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 111.9689 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8526 calculate D2E/DX2 analytically ! ! A33 A(12,19,20) 108.5057 calculate D2E/DX2 analytically ! ! A34 A(12,19,21) 102.6996 calculate D2E/DX2 analytically ! ! A35 A(12,19,22) 110.2976 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 111.9431 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.8766 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 112.1721 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -67.0432 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 113.2968 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.9353 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.4046 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,4) 62.3215 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,5) -117.3385 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,5) -115.2995 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -1.1819 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 125.4313 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,5) -0.3554 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,8) 113.7622 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -119.6246 calculate D2E/DX2 analytically ! ! D13 D(9,1,7,5) 115.1781 calculate D2E/DX2 analytically ! ! D14 D(9,1,7,8) -130.7043 calculate D2E/DX2 analytically ! ! D15 D(9,1,7,10) -4.0912 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,11) 167.0534 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,12) -10.9301 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,11) 35.5831 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,12) -142.4004 calculate D2E/DX2 analytically ! ! D20 D(7,1,9,11) -62.3733 calculate D2E/DX2 analytically ! ! D21 D(7,1,9,12) 119.6432 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) 178.8574 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,7) -0.4185 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,6) -0.7509 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,7) 179.9732 calculate D2E/DX2 analytically ! ! D26 D(3,5,7,1) 0.4049 calculate D2E/DX2 analytically ! ! D27 D(3,5,7,8) -112.1996 calculate D2E/DX2 analytically ! ! D28 D(3,5,7,10) 119.2887 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,1) -178.9737 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,8) 68.4218 calculate D2E/DX2 analytically ! ! D31 D(6,5,7,10) -60.0899 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,13) -57.9864 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,14) 125.3926 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,13) -158.1555 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,14) 25.2235 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,13) 70.666 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,14) -105.955 calculate D2E/DX2 analytically ! ! D38 D(1,9,12,19) -177.2093 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,19) 4.6153 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,15) -179.3072 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) 3.8468 calculate D2E/DX2 analytically ! ! D42 D(9,12,19,20) 73.1098 calculate D2E/DX2 analytically ! ! D43 D(9,12,19,21) -168.2459 calculate D2E/DX2 analytically ! ! D44 D(9,12,19,22) -48.5222 calculate D2E/DX2 analytically ! ! D45 D(10,14,15,16) -170.06 calculate D2E/DX2 analytically ! ! D46 D(10,14,15,17) -50.3936 calculate D2E/DX2 analytically ! ! D47 D(10,14,15,18) 71.2853 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428059 1.404036 0.243856 2 1 0 -0.846763 2.028055 1.063053 3 6 0 0.277924 2.189784 -0.861021 4 1 0 -0.145497 2.865062 -1.565991 5 6 0 1.494047 1.698811 -0.576596 6 1 0 2.485895 1.792434 -0.953149 7 6 0 1.006130 0.834850 0.585104 8 1 0 1.370153 1.169953 1.581762 9 6 0 -1.457864 0.417357 -0.243706 10 6 0 1.204525 -0.653635 0.488238 11 8 0 -1.467489 -0.273512 -1.231536 12 8 0 -2.504113 0.441780 0.650774 13 8 0 0.606037 -1.523669 1.073767 14 8 0 2.262875 -0.919733 -0.345699 15 6 0 2.581338 -2.322771 -0.562113 16 1 0 3.539464 -2.270323 -1.089079 17 1 0 2.664193 -2.844999 0.396412 18 1 0 1.796478 -2.768536 -1.182361 19 6 0 -3.594847 -0.488186 0.408511 20 1 0 -3.253673 -1.497664 0.661606 21 1 0 -4.370028 -0.134136 1.095517 22 1 0 -3.914054 -0.435011 -0.637408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111664 0.000000 3 C 1.528583 2.234533 0.000000 4 H 2.343071 2.846793 1.064081 0.000000 5 C 2.110575 2.876846 1.341979 2.242131 0.000000 6 H 3.174083 3.902204 2.245331 2.906945 1.065044 7 C 1.580292 2.255080 2.111257 3.174148 1.527756 8 H 2.253520 2.433129 2.863600 3.883160 2.225657 9 C 1.507233 2.162270 2.556469 3.076038 3.235232 10 C 2.638004 3.424859 3.280872 4.292278 2.598403 11 O 2.464014 3.308723 3.041640 3.422013 3.617970 12 O 2.324117 2.330890 3.616735 4.043441 4.367133 13 O 3.213965 3.837380 4.200095 5.176301 3.727820 14 O 3.603971 4.510420 3.724873 4.649090 2.738829 15 C 4.857484 5.772584 5.075255 5.946176 4.165997 16 H 5.569459 6.507435 5.530118 6.338656 4.494485 17 H 5.257338 6.043003 5.711782 6.659593 4.791889 18 H 4.938929 5.919112 5.195594 5.971253 4.518363 19 C 3.692718 3.783102 4.876638 5.200092 5.625855 20 H 4.071667 4.287781 5.328025 5.801408 5.855890 21 H 4.316296 4.133947 5.552666 5.824558 6.367341 22 H 4.038673 4.285619 4.950983 5.094583 5.814160 6 7 8 9 10 6 H 0.000000 7 C 2.339422 0.000000 8 H 2.838685 1.112715 0.000000 9 C 4.236435 2.632963 3.449118 0.000000 10 C 3.114925 1.504769 2.132768 2.961601 0.000000 11 O 4.469327 3.263041 4.248582 1.205488 3.200278 12 O 5.412672 3.532793 4.050545 1.376709 3.870446 13 O 4.317267 2.441614 2.845617 3.124581 1.207473 14 O 2.788294 2.350396 2.979739 3.955011 1.373450 15 C 4.134844 3.710520 4.273440 4.891302 2.405175 16 H 4.199343 4.343129 4.865676 5.736860 3.248622 17 H 4.833104 4.040553 4.381716 5.295665 2.634604 18 H 4.618472 4.090595 4.830510 4.649917 2.759369 19 C 6.635569 4.790679 5.364436 2.410828 4.802885 20 H 6.809906 4.857201 5.416885 2.777017 4.540702 21 H 7.410289 5.486577 5.906501 3.252439 5.631546 22 H 6.783845 5.226403 5.951762 2.629525 5.245449 11 12 13 14 15 11 O 0.000000 12 O 2.264801 0.000000 13 O 3.343176 3.703370 0.000000 14 O 3.888178 5.056763 2.263788 0.000000 15 C 4.587002 5.914022 2.686351 1.454912 0.000000 16 H 5.392321 6.848899 3.720267 2.001596 1.094737 17 H 5.131623 6.130172 2.537859 2.102007 1.094696 18 H 4.108654 5.671119 2.838478 2.082210 1.095180 19 C 2.694716 1.453695 4.377468 5.921822 6.515603 20 H 2.876280 2.079279 3.881742 5.637462 6.018775 21 H 3.722812 2.002776 5.166478 6.832984 7.473911 22 H 2.522845 2.101453 4.954243 6.202782 6.764571 16 17 18 19 20 16 H 0.000000 17 H 1.817425 0.000000 18 H 1.815191 1.803137 0.000000 19 C 7.504478 6.688072 6.066074 0.000000 20 H 7.057522 6.075095 5.524433 1.095218 0.000000 21 H 8.479140 7.570851 7.081990 1.094638 1.814865 22 H 7.689428 7.081678 6.192939 1.094836 1.803544 21 22 21 H 0.000000 22 H 1.816994 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762428 1.220543 0.432782 2 1 0 -1.381680 1.578242 1.283884 3 6 0 -0.205664 2.327685 -0.462101 4 1 0 -0.737624 2.990182 -1.102714 5 6 0 1.072865 2.102913 -0.121881 6 1 0 2.031596 2.494435 -0.370606 7 6 0 0.742453 0.963875 0.841166 8 1 0 0.939577 1.203743 1.909688 9 6 0 -1.470723 0.111888 -0.302713 10 6 0 1.319781 -0.394916 0.550116 11 8 0 -1.235968 -0.384305 -1.375971 12 8 0 -2.547655 -0.267185 0.466604 13 8 0 0.923923 -1.469226 0.933713 14 8 0 2.465801 -0.254153 -0.193649 15 6 0 3.145392 -1.482236 -0.576713 16 1 0 4.092443 -1.112828 -0.983017 17 1 0 3.292413 -2.123085 0.298533 18 1 0 2.544649 -1.992552 -1.337044 19 6 0 -3.346055 -1.377633 -0.026036 20 1 0 -2.777162 -2.303197 0.112506 21 1 0 -4.231248 -1.341448 0.616893 22 1 0 -3.595504 -1.227263 -1.081417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170680 0.6929637 0.5476317 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.440779176439 2.306492036328 0.817839634937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.610996027439 2.982445889671 2.426188574330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.388648171609 4.398687781542 -0.873243647735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.393907501508 5.650624708819 -2.083826908649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.027421486080 3.973930138273 -0.230322375092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.839160896402 4.713799140971 -0.700343501051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.403033731965 1.821460294599 1.589573352106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.775543985234 2.274744344139 3.608787535003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.779264604249 0.211438591530 -0.572044258191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.494024377398 -0.746283074727 1.039568555409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.335641922979 -0.726230529756 -2.600208414989 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.814370920043 -0.504907230217 0.881753984028 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 1.745962122058 -2.776434778359 1.764461045676 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.659689210657 -0.480279720696 -0.365943742050 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 5.943930393381 -2.801019723546 -1.089830230585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 7.733595826524 -2.102940318750 -1.857632089252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 6.221759080737 -4.012048367295 0.564145816555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 4.808688878978 -3.765378294434 -2.526646562121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -6.323127856102 -2.603348850239 -0.049200402400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -5.248075090898 -4.352411541016 0.212605073039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -7.995900709221 -2.534970061692 1.165758210427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.794518338908 -2.319190590761 -2.043582900291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1495545827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Extension\Product after IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207124892201 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.98D-01 Max=2.77D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.70D-02 Max=1.95D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.00D-03 Max=5.76D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-03 Max=1.21D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=3.75D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=7.11D-06 Max=4.16D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-06 Max=7.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.69D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.21D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 Alpha occ. eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 Alpha occ. eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 Alpha occ. eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 Alpha occ. eigenvalues -- -0.54339 -0.52869 -0.51948 -0.50985 -0.48550 Alpha occ. eigenvalues -- -0.47926 -0.47412 -0.45611 -0.42029 -0.41794 Alpha occ. eigenvalues -- -0.41645 -0.40421 -0.38710 Alpha virt. eigenvalues -- 0.01063 0.01281 0.02363 0.04004 0.04639 Alpha virt. eigenvalues -- 0.08368 0.09290 0.10411 0.11092 0.12330 Alpha virt. eigenvalues -- 0.12744 0.13627 0.16038 0.16755 0.17878 Alpha virt. eigenvalues -- 0.18552 0.19088 0.19206 0.19321 0.19436 Alpha virt. eigenvalues -- 0.19578 0.20763 0.20878 0.20999 0.21086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18936 -1.18208 -1.14760 -1.12496 -1.12261 1 1 C 1S 0.17456 0.08130 0.37502 -0.10577 0.06962 2 1PX 0.02854 -0.02055 0.14839 -0.01970 -0.03884 3 1PY -0.04060 -0.02733 0.07005 -0.00387 -0.02139 4 1PZ -0.04651 -0.04705 -0.02849 -0.00178 0.01987 5 2 H 1S 0.05063 0.02218 0.12515 -0.04209 0.04761 6 3 C 1S 0.11150 0.05158 0.38453 -0.07742 0.01228 7 1PX 0.01579 -0.00082 0.09641 -0.00995 0.00020 8 1PY -0.05172 -0.02252 -0.11391 0.02216 -0.00435 9 1PZ 0.03171 0.00911 0.11345 -0.02478 0.01074 10 4 H 1S 0.02794 0.01620 0.09667 -0.02098 0.00228 11 5 C 1S 0.10431 0.03405 0.39656 -0.05250 0.01568 12 1PX -0.04838 -0.02141 -0.16270 0.04133 -0.00506 13 1PY -0.03584 -0.00024 -0.07537 -0.00139 -0.00545 14 1PZ 0.01479 -0.00113 0.04737 -0.00495 0.00582 15 6 H 1S 0.02416 0.00694 0.10298 -0.00673 0.00437 16 7 C 1S 0.18111 -0.02160 0.39930 -0.05879 0.02785 17 1PX -0.01549 -0.03464 -0.06504 0.06038 -0.00501 18 1PY -0.04654 0.06724 0.10106 -0.01875 0.00291 19 1PZ -0.03767 -0.01507 -0.10261 -0.00874 -0.00303 20 8 H 1S 0.06112 -0.01443 0.13352 -0.02616 0.01154 21 9 C 1S 0.35443 0.34863 -0.03311 -0.01946 0.09838 22 1PX 0.03131 -0.00107 0.08153 0.01298 -0.23060 23 1PY -0.07577 -0.10076 0.13240 -0.03045 -0.00751 24 1PZ -0.14309 -0.17269 0.10311 -0.07211 0.28156 25 10 C 1S 0.37660 -0.33717 0.05089 0.06473 0.01693 26 1PX -0.04387 0.01406 0.01561 0.27512 0.03808 27 1PY -0.15261 0.20491 0.19191 0.11626 0.02781 28 1PZ 0.03822 -0.04496 -0.04564 -0.18728 -0.02566 29 11 O 1S 0.42489 0.46598 -0.19668 0.09621 -0.33529 30 1PX -0.04370 -0.05755 0.04306 -0.00575 -0.03227 31 1PY 0.09211 0.09356 -0.00570 0.00967 -0.06235 32 1PZ 0.20511 0.21253 -0.06321 0.01898 -0.05602 33 12 O 1S 0.14002 0.17034 -0.14542 -0.08088 0.75541 34 1PX 0.06165 0.05625 0.00878 -0.01764 0.05992 35 1PY -0.00768 -0.01725 0.04787 -0.00604 -0.05924 36 1PZ -0.08263 -0.09553 0.05644 0.00916 -0.14422 37 13 O 1S 0.43683 -0.46540 -0.21092 -0.30436 -0.05085 38 1PX 0.07963 -0.09198 -0.02902 0.02779 0.00252 39 1PY 0.21034 -0.20347 -0.03962 -0.09132 -0.01213 40 1PZ -0.07964 0.07881 0.01953 -0.00612 0.00064 41 14 O 1S 0.17188 -0.18502 0.08462 0.75296 0.11245 42 1PX -0.08110 0.06629 -0.04514 -0.06540 -0.01192 43 1PY -0.06252 0.07983 0.03428 -0.14971 -0.01959 44 1PZ 0.05477 -0.05132 0.02044 0.04971 0.00893 45 15 C 1S 0.06054 -0.07698 -0.01630 0.24966 0.03477 46 1PX -0.03832 0.04159 -0.00227 -0.09305 -0.01345 47 1PY 0.02306 -0.02843 0.00608 0.13562 0.01976 48 1PZ 0.02417 -0.02711 -0.00035 0.05422 0.00791 49 16 H 1S 0.01316 -0.01913 -0.00631 0.08631 0.01196 50 17 H 1S 0.03199 -0.03877 -0.00940 0.09064 0.01251 51 18 H 1S 0.02701 -0.03262 -0.00709 0.09000 0.01236 52 19 C 1S 0.05125 0.06852 -0.08151 -0.01228 0.23690 53 1PX 0.03389 0.04007 -0.03090 -0.00855 0.10395 54 1PY 0.02650 0.03400 -0.03330 -0.01063 0.12778 55 1PZ -0.00665 -0.00579 -0.00487 -0.00468 0.04279 56 20 H 1S 0.02292 0.02906 -0.03144 -0.00412 0.08522 57 21 H 1S 0.01069 0.01631 -0.02648 -0.00399 0.08116 58 22 H 1S 0.02841 0.03593 -0.03484 -0.00312 0.08555 6 7 8 9 10 O O O O O Eigenvalues -- -0.98329 -0.96844 -0.88966 -0.87805 -0.77856 1 1 C 1S -0.26328 -0.06156 0.11822 0.36096 -0.15510 2 1PX 0.14010 0.08801 0.04265 -0.12417 -0.12474 3 1PY 0.05418 0.14694 -0.12806 -0.02827 -0.08016 4 1PZ 0.04377 -0.03055 0.10445 -0.05004 -0.17804 5 2 H 1S -0.12855 -0.04214 0.05994 0.16682 -0.12304 6 3 C 1S -0.05955 0.26004 -0.33590 0.04054 0.17576 7 1PX 0.08425 0.08821 -0.08579 -0.18430 0.05605 8 1PY 0.02939 0.01225 -0.06174 -0.06211 0.08572 9 1PZ -0.01059 0.01904 0.04090 0.01910 -0.13407 10 4 H 1S -0.03570 0.09736 -0.16860 0.03964 0.14541 11 5 C 1S 0.11997 0.21205 -0.21767 -0.28077 0.14093 12 1PX 0.04156 -0.10462 0.09422 -0.05800 0.02290 13 1PY -0.04572 0.06545 -0.12838 0.00621 0.08870 14 1PZ 0.03296 -0.04098 0.12232 -0.02171 -0.14665 15 6 H 1S 0.06150 0.06840 -0.09876 -0.15407 0.11672 16 7 C 1S 0.20593 -0.12704 0.36356 -0.17324 -0.19217 17 1PX 0.13479 -0.05625 -0.00895 -0.15312 0.15231 18 1PY -0.05285 0.16647 -0.13481 -0.03445 -0.14662 19 1PZ -0.01397 -0.03125 0.09293 0.00478 -0.12404 20 8 H 1S 0.08729 -0.05759 0.19116 -0.09129 -0.15821 21 9 C 1S -0.27032 -0.19375 0.03310 0.15658 0.21497 22 1PX 0.00652 0.01992 0.07375 0.13511 -0.04056 23 1PY -0.12638 -0.04671 0.02375 0.17413 0.02750 24 1PZ -0.15754 -0.12144 0.02921 0.05425 0.04599 25 10 C 1S 0.22296 -0.24194 0.13703 -0.06412 0.25786 26 1PX 0.03354 -0.04379 -0.13195 0.03958 0.07046 27 1PY 0.15868 -0.17090 0.17822 -0.07399 0.03797 28 1PZ -0.01476 0.03292 0.08482 -0.04644 -0.06907 29 11 O 1S 0.12993 0.08274 -0.03078 -0.14070 -0.21210 30 1PX -0.00511 -0.00074 0.02122 0.02906 -0.04794 31 1PY -0.04767 -0.02306 0.00227 0.06366 0.05684 32 1PZ -0.05042 -0.04562 0.01597 0.04060 0.12436 33 12 O 1S 0.00261 -0.02520 -0.10121 -0.26465 -0.17566 34 1PX -0.23921 -0.20482 -0.02916 -0.05867 0.15193 35 1PY -0.22025 -0.17570 -0.04509 -0.06073 0.06145 36 1PZ 0.00055 0.00239 0.00611 -0.01463 -0.11679 37 13 O 1S -0.09981 0.15123 -0.16764 0.03958 -0.22344 38 1PX 0.00625 -0.00169 -0.03307 -0.00016 0.08846 39 1PY 0.05681 -0.06233 0.07283 -0.02883 0.12238 40 1PZ -0.00122 0.00400 0.02117 -0.01121 -0.08349 41 14 O 1S -0.00122 -0.05611 -0.21035 0.14153 -0.25622 42 1PX -0.19174 0.22136 0.07414 -0.02843 -0.24266 43 1PY 0.15513 -0.16568 -0.07291 0.02417 -0.01046 44 1PZ 0.11998 -0.13762 -0.03997 0.01040 0.14455 45 15 C 1S -0.31818 0.38143 0.38509 -0.20828 0.15772 46 1PX -0.00193 0.01335 0.06029 -0.03891 0.03065 47 1PY -0.03345 0.02193 -0.07375 0.05539 -0.19906 48 1PZ 0.00262 -0.00896 -0.03422 0.02039 -0.01473 49 16 H 1S -0.14783 0.18092 0.19725 -0.10797 0.05647 50 17 H 1S -0.13044 0.16072 0.18541 -0.10577 0.13534 51 18 H 1S -0.13282 0.16299 0.18692 -0.10435 0.12307 52 19 C 1S 0.37253 0.33313 0.16589 0.40958 0.11010 53 1PX 0.00369 -0.00657 -0.02704 -0.08110 -0.03736 54 1PY 0.02722 0.01447 -0.03589 -0.09769 -0.09757 55 1PZ 0.02958 0.02230 -0.00714 -0.03244 -0.08743 56 20 H 1S 0.15539 0.14074 0.08309 0.20485 0.08085 57 21 H 1S 0.17252 0.15761 0.08460 0.21132 0.03927 58 22 H 1S 0.15255 0.13904 0.07872 0.20379 0.09568 11 12 13 14 15 O O O O O Eigenvalues -- -0.76803 -0.69367 -0.67123 -0.64961 -0.63229 1 1 C 1S -0.12694 -0.19101 -0.05364 0.09685 0.04862 2 1PX -0.01836 0.05958 0.06152 -0.32051 0.03045 3 1PY -0.18240 0.06024 -0.24181 -0.03475 -0.02747 4 1PZ 0.03553 -0.03442 -0.26269 0.11335 0.17608 5 2 H 1S -0.07225 -0.11077 -0.21945 0.21705 0.09376 6 3 C 1S -0.27978 0.29000 -0.00103 0.02029 -0.02108 7 1PX 0.22208 -0.12613 0.04036 -0.07258 0.13175 8 1PY -0.02268 0.18829 -0.05880 0.18402 0.02478 9 1PZ 0.03347 -0.15947 -0.11805 -0.12854 0.02889 10 4 H 1S -0.21704 0.31362 0.00755 0.15723 -0.05553 11 5 C 1S 0.33103 -0.19062 0.02849 0.15440 0.05053 12 1PX 0.20218 -0.15932 0.03270 0.31226 -0.03633 13 1PY -0.00620 0.03543 -0.03596 0.20014 0.08753 14 1PZ 0.04483 -0.02345 -0.12139 -0.10009 -0.09288 15 6 H 1S 0.25569 -0.16871 0.04287 0.32103 0.03813 16 7 C 1S 0.08783 0.16223 -0.02186 -0.04373 -0.08590 17 1PX 0.07318 0.07209 0.00148 0.14518 -0.16068 18 1PY 0.15600 -0.15567 -0.21460 -0.10322 -0.10998 19 1PZ -0.01380 0.20728 -0.19718 0.19099 -0.09501 20 8 H 1S 0.06146 0.18359 -0.15908 0.10600 -0.13539 21 9 C 1S 0.22497 0.03571 0.09605 -0.02842 -0.10297 22 1PX -0.05857 -0.15648 0.29816 0.04045 -0.02237 23 1PY -0.04923 -0.12808 0.12154 0.20368 -0.15724 24 1PZ 0.07905 -0.01693 -0.02717 0.05325 0.18188 25 10 C 1S -0.19018 0.01128 0.03829 0.03927 0.11281 26 1PX -0.04232 -0.15468 -0.25754 0.00610 -0.24270 27 1PY -0.01865 0.14136 0.11478 0.06422 -0.09759 28 1PZ 0.03355 0.20654 -0.00128 0.19062 -0.08176 29 11 O 1S -0.19762 -0.10113 -0.14481 0.20135 0.21456 30 1PX -0.06561 -0.12524 0.19623 0.07557 0.05866 31 1PY 0.01305 -0.03936 0.16003 0.04517 -0.27567 32 1PZ 0.14994 0.07843 0.13255 -0.20641 -0.14291 33 12 O 1S -0.21893 -0.11270 0.11739 0.08661 -0.01128 34 1PX 0.22152 0.15976 -0.21098 -0.08822 0.25307 35 1PY 0.06572 0.02703 -0.14870 0.16543 0.01609 36 1PZ -0.13720 -0.17200 0.17330 0.18148 0.07395 37 13 O 1S 0.19727 0.00051 -0.00977 -0.03727 -0.27171 38 1PX -0.06818 -0.10557 -0.19211 0.02327 -0.07189 39 1PY -0.11014 0.09230 0.09432 0.09855 0.30447 40 1PZ 0.05728 0.14343 -0.01002 0.14188 -0.21386 41 14 O 1S 0.14754 0.13908 0.10632 0.04432 -0.01168 42 1PX 0.16355 0.27325 0.14857 0.15764 0.03806 43 1PY 0.03941 0.03796 0.06870 0.06865 -0.18199 44 1PZ -0.10685 -0.09938 -0.22129 0.06448 -0.26254 45 15 C 1S -0.07216 -0.03273 -0.00940 0.00446 -0.04796 46 1PX -0.00277 0.05329 0.03507 0.09571 -0.13232 47 1PY 0.11608 0.18474 0.15069 0.06007 0.18004 48 1PZ -0.00300 -0.00832 -0.09609 0.03548 -0.09425 49 16 H 1S -0.01299 0.05091 0.06825 0.05999 -0.03828 50 17 H 1S -0.07336 -0.08292 -0.10598 0.00632 -0.15661 51 18 H 1S -0.06247 -0.08289 -0.01823 -0.06346 0.00823 52 19 C 1S 0.12140 0.01034 -0.03868 0.04380 0.03411 53 1PX -0.03635 0.02962 0.01546 -0.15083 0.03289 54 1PY -0.13218 -0.05911 0.11484 -0.02326 -0.18947 55 1PZ -0.11450 -0.12145 0.19834 0.06693 -0.05356 56 20 H 1S 0.10215 0.03478 -0.05917 -0.00743 0.12754 57 21 H 1S 0.03494 -0.05419 0.04652 0.12606 -0.02254 58 22 H 1S 0.11398 0.06738 -0.13407 0.00332 0.03164 16 17 18 19 20 O O O O O Eigenvalues -- -0.61768 -0.61095 -0.59617 -0.58202 -0.54506 1 1 C 1S 0.00052 0.00312 -0.02116 -0.17523 0.03721 2 1PX -0.03216 -0.01451 0.08462 0.07161 0.10269 3 1PY 0.01682 0.10348 -0.04618 -0.19024 -0.23272 4 1PZ -0.01542 -0.07572 -0.15510 -0.15842 0.20508 5 2 H 1S 0.01195 -0.01103 -0.13066 -0.22565 0.03628 6 3 C 1S 0.03578 -0.05415 -0.02135 0.04131 -0.00052 7 1PX -0.08317 0.00660 0.14936 0.04785 0.17829 8 1PY 0.00582 -0.12272 -0.19279 0.04928 0.14043 9 1PZ -0.06004 0.08527 0.08421 -0.10602 -0.12213 10 4 H 1S 0.07304 -0.11492 -0.17761 0.07097 0.04985 11 5 C 1S -0.04573 0.02097 -0.01385 -0.04199 -0.00827 12 1PX 0.01765 -0.00316 -0.20291 -0.13789 -0.05841 13 1PY -0.09808 -0.06082 -0.10928 -0.06934 0.14738 14 1PZ -0.01149 0.02146 -0.03647 0.06213 -0.17612 15 6 H 1S -0.03181 -0.00918 -0.15103 -0.13881 0.02371 16 7 C 1S 0.02185 -0.02040 -0.07277 0.14501 0.02413 17 1PX 0.06548 0.02928 -0.01255 0.04577 -0.23849 18 1PY -0.09570 -0.01014 -0.06824 0.11155 -0.18630 19 1PZ -0.16835 -0.10248 -0.22550 0.12069 0.02492 20 8 H 1S -0.10191 -0.07502 -0.19759 0.17198 -0.02792 21 9 C 1S -0.07460 -0.02487 -0.03750 0.05492 -0.00563 22 1PX -0.08824 -0.25154 -0.02887 0.04235 0.11088 23 1PY 0.02500 0.23068 0.04267 0.12368 -0.11240 24 1PZ 0.09050 -0.17527 0.10669 0.07799 0.09481 25 10 C 1S -0.03539 0.06458 0.03493 -0.07255 -0.03218 26 1PX -0.08812 -0.12211 0.06886 0.04044 -0.06226 27 1PY 0.21095 -0.03184 0.06091 -0.05683 0.08227 28 1PZ -0.19585 -0.01008 0.19832 -0.05690 -0.07738 29 11 O 1S 0.18768 -0.00027 0.16110 0.08938 0.01829 30 1PX -0.00349 -0.23963 0.04854 0.12462 0.13646 31 1PY -0.10783 0.21311 -0.08174 0.07980 -0.20365 32 1PZ -0.21481 -0.16988 -0.19354 -0.10404 0.07947 33 12 O 1S 0.02250 -0.00886 0.05344 0.13628 -0.03225 34 1PX 0.11364 -0.26527 0.13368 0.08372 -0.12579 35 1PY 0.16334 0.32409 0.15752 0.32925 0.03170 36 1PZ 0.02193 -0.27114 0.07524 0.24069 -0.13192 37 13 O 1S 0.30313 -0.12079 -0.00733 0.02328 0.08796 38 1PX -0.27003 -0.02126 0.07759 0.05122 -0.17149 39 1PY -0.27753 0.17038 0.07259 -0.12735 -0.15500 40 1PZ -0.00294 -0.08272 0.19802 -0.05849 -0.02660 41 14 O 1S 0.10371 -0.00540 0.03527 -0.08854 0.01339 42 1PX -0.22289 0.04924 0.24347 -0.06458 -0.01171 43 1PY 0.36035 -0.06955 0.11667 -0.28293 -0.04827 44 1PZ -0.16935 -0.15764 0.29123 -0.05827 0.09883 45 15 C 1S 0.07415 -0.01880 0.01043 -0.02908 0.00589 46 1PX 0.09321 -0.04651 0.29159 -0.28699 -0.03985 47 1PY -0.16751 0.12167 0.04339 -0.00109 -0.11712 48 1PZ -0.28020 -0.08153 0.24882 0.05481 0.27157 49 16 H 1S 0.12623 0.01037 0.12316 -0.20205 -0.12334 50 17 H 1S -0.03257 -0.10501 0.14714 -0.01238 0.19755 51 18 H 1S 0.18503 0.00562 -0.22689 0.06257 -0.07565 52 19 C 1S 0.03508 -0.00155 0.03471 0.05231 -0.00578 53 1PX -0.07396 -0.22047 -0.08210 -0.30960 -0.17085 54 1PY -0.10510 0.24519 -0.13644 -0.15802 0.31308 55 1PZ -0.09118 -0.23054 -0.05597 0.06654 -0.22815 56 20 H 1S 0.04526 -0.22878 0.06276 0.01846 -0.26974 57 21 H 1S 0.02129 0.03204 0.03904 0.22495 0.00646 58 22 H 1S 0.07953 0.20089 0.05595 0.01912 0.20546 21 22 23 24 25 O O O O O Eigenvalues -- 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20 8 H 1S -0.04991 0.01818 0.08450 -0.19635 -0.07289 21 9 C 1S -0.04323 0.00426 0.01272 -0.01917 0.04161 22 1PX 0.00992 0.05214 0.20745 -0.01164 -0.10937 23 1PY 0.14073 0.10690 -0.06612 -0.24750 0.02503 24 1PZ 0.06032 0.04659 0.16106 0.04173 0.06948 25 10 C 1S -0.02317 -0.01014 -0.01986 0.02131 0.06387 26 1PX -0.05275 0.13219 0.15173 0.00740 0.16123 27 1PY 0.05044 0.08579 -0.17590 0.11128 0.08488 28 1PZ -0.03307 0.26983 0.00642 0.17465 -0.05789 29 11 O 1S 0.12602 0.06660 0.05934 -0.04233 0.06675 30 1PX 0.04703 0.06949 0.34730 -0.00486 -0.16974 31 1PY -0.00554 0.02833 -0.23595 -0.31579 -0.07097 32 1PZ -0.28202 -0.14918 0.04443 0.24579 -0.16121 33 12 O 1S -0.02837 -0.02199 0.02295 -0.02198 -0.13417 34 1PX 0.01888 -0.03535 0.00168 0.05696 0.01029 35 1PY -0.14513 -0.09851 -0.00840 0.03316 -0.13316 36 1PZ -0.14431 -0.08424 -0.03205 0.03175 -0.19766 37 13 O 1S 0.04804 0.03358 -0.08370 0.02836 0.10487 38 1PX -0.06090 0.16282 0.28999 0.03077 0.16196 39 1PY -0.11059 0.01768 0.06638 0.04151 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1S 0.00000 0.00000 0.84902 Gross orbital populations: 1 1 1 C 1S 1.11600 2 1PX 0.99408 3 1PY 1.01671 4 1PZ 1.08285 5 2 H 1S 0.81195 6 3 C 1S 1.12383 7 1PX 1.00114 8 1PY 1.00548 9 1PZ 1.01410 10 4 H 1S 0.82955 11 5 C 1S 1.12431 12 1PX 1.04056 13 1PY 0.96886 14 1PZ 0.97281 15 6 H 1S 0.82799 16 7 C 1S 1.11482 17 1PX 0.98800 18 1PY 1.00175 19 1PZ 1.11026 20 8 H 1S 0.81521 21 9 C 1S 1.09627 22 1PX 0.74525 23 1PY 0.76732 24 1PZ 0.77188 25 10 C 1S 1.09581 26 1PX 0.74267 27 1PY 0.84763 28 1PZ 0.69544 29 11 O 1S 1.85042 30 1PX 1.70648 31 1PY 1.59526 32 1PZ 1.33757 33 12 O 1S 1.84968 34 1PX 1.46944 35 1PY 1.53084 36 1PZ 1.58143 37 13 O 1S 1.85122 38 1PX 1.68219 39 1PY 1.40349 40 1PZ 1.56458 41 14 O 1S 1.84913 42 1PX 1.45878 43 1PY 1.43184 44 1PZ 1.67954 45 15 C 1S 1.10600 46 1PX 1.04899 47 1PY 0.90035 48 1PZ 1.12275 49 16 H 1S 0.84326 50 17 H 1S 0.84900 51 18 H 1S 0.84715 52 19 C 1S 1.10546 53 1PX 1.01730 54 1PY 0.93134 55 1PZ 1.12307 56 20 H 1S 0.84779 57 21 H 1S 0.84415 58 22 H 1S 0.84902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209642 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.811947 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144542 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.106532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827989 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.214825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.380718 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381540 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.489725 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.431389 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501492 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.419286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178086 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843256 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849005 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847147 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177165 0.000000 0.000000 0.000000 20 H 0.000000 0.847788 0.000000 0.000000 21 H 0.000000 0.000000 0.844146 0.000000 22 H 0.000000 0.000000 0.000000 0.849023 Mulliken charges: 1 1 C -0.209642 2 H 0.188053 3 C -0.144542 4 H 0.170450 5 C -0.106532 6 H 0.172011 7 C -0.214825 8 H 0.184795 9 C 0.619282 10 C 0.618460 11 O -0.489725 12 O -0.431389 13 O -0.501492 14 O -0.419286 15 C -0.178086 16 H 0.156744 17 H 0.150995 18 H 0.152853 19 C -0.177165 20 H 0.152212 21 H 0.155854 22 H 0.150977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021589 3 C 0.025908 5 C 0.065479 7 C -0.030031 9 C 0.619282 10 C 0.618460 11 O -0.489725 12 O -0.431389 13 O -0.501492 14 O -0.419286 15 C 0.282506 19 C 0.281878 APT charges: 1 1 C -0.341047 2 H 0.179041 3 C -0.161088 4 H 0.206438 5 C -0.095984 6 H 0.204982 7 C -0.351325 8 H 0.172055 9 C 1.380800 10 C 1.359495 11 O -0.779779 12 O -0.833836 13 O -0.795593 14 O -0.808814 15 C -0.108982 16 H 0.156124 17 H 0.147270 18 H 0.141063 19 C -0.116241 20 H 0.142282 21 H 0.155728 22 H 0.147425 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162006 3 C 0.045349 5 C 0.108998 7 C -0.179270 9 C 1.380800 10 C 1.359495 11 O -0.779779 12 O -0.833836 13 O -0.795593 14 O -0.808814 15 C 0.335475 19 C 0.329195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4162 Y= 1.5394 Z= 0.7301 Tot= 1.7538 N-N= 4.271495545827D+02 E-N=-7.697024448218D+02 KE=-3.966343225101D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189359 -1.007567 2 O -1.182076 -0.976363 3 O -1.147603 -1.100914 4 O -1.124958 -0.926387 5 O -1.122610 -0.920172 6 O -0.983285 -0.923994 7 O -0.968437 -0.911286 8 O -0.889662 -0.875044 9 O -0.878055 -0.863705 10 O -0.778556 -0.706913 11 O -0.768029 -0.716674 12 O -0.693671 -0.642482 13 O -0.671228 -0.578375 14 O -0.649613 -0.597776 15 O -0.632291 -0.517994 16 O -0.617683 -0.493057 17 O -0.610950 -0.511657 18 O -0.596173 -0.526607 19 O -0.582023 -0.513184 20 O -0.545065 -0.502747 21 O -0.543391 -0.487685 22 O -0.528686 -0.466681 23 O -0.519485 -0.461355 24 O -0.509851 -0.447975 25 O -0.485504 -0.410572 26 O -0.479264 -0.405422 27 O -0.474124 -0.406009 28 O -0.456114 -0.428182 29 O -0.420289 -0.304235 30 O -0.417938 -0.288152 31 O -0.416446 -0.284447 32 O -0.404214 -0.265948 33 O -0.387105 -0.362154 34 V 0.010633 -0.284168 35 V 0.012806 -0.229238 36 V 0.023633 -0.210838 37 V 0.040039 -0.204163 38 V 0.046394 -0.201487 39 V 0.083678 -0.222170 40 V 0.092901 -0.215349 41 V 0.104114 -0.193402 42 V 0.110923 -0.178097 43 V 0.123303 -0.155373 44 V 0.127437 -0.112435 45 V 0.136274 -0.162982 46 V 0.160377 -0.127618 47 V 0.167546 -0.076902 48 V 0.178780 -0.246764 49 V 0.185523 -0.242402 50 V 0.190880 -0.230687 51 V 0.192056 -0.249782 52 V 0.193208 -0.231156 53 V 0.194357 -0.248876 54 V 0.195780 -0.224603 55 V 0.207631 -0.269279 56 V 0.208784 -0.248192 57 V 0.209989 -0.266876 58 V 0.210859 -0.230147 Total kinetic energy from orbitals=-3.966343225101D+01 Exact polarizability: 95.711 4.815 71.905 -10.486 -2.748 60.523 Approx polarizability: 66.757 5.886 52.406 -11.989 -2.101 49.244 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 --- -0.7415 -0.3303 -0.1064 -0.0112 0.3778 0.5965 Low frequencies --- 16.9358 34.3661 40.5486 Diagonal vibrational polarizability: 186.9422845 73.5397157 244.9290874 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 -- 16.9358 34.3661 40.5486 Red. masses -- 6.4666 4.9608 1.0398 Frc consts -- 0.0011 0.0035 0.0010 IR Inten -- 4.3392 0.8892 0.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.00 0.07 -0.04 0.00 0.00 0.00 2 1 -0.02 -0.06 0.03 -0.05 0.09 -0.08 0.00 -0.01 0.01 3 6 -0.02 -0.03 0.04 0.07 0.05 -0.02 0.00 0.00 0.01 4 1 -0.04 -0.05 0.04 0.12 0.05 -0.06 0.00 0.01 0.01 5 6 -0.02 0.02 0.05 0.05 0.03 0.06 0.00 0.00 0.00 6 1 -0.03 0.05 0.06 0.07 0.01 0.11 0.00 0.00 0.01 7 6 0.01 0.01 0.06 -0.03 0.04 0.05 0.00 0.00 0.00 8 1 -0.01 0.02 0.06 -0.08 0.04 0.06 0.00 -0.01 0.00 9 6 0.05 -0.07 0.03 0.04 0.05 -0.06 0.00 0.00 0.00 10 6 0.05 0.02 0.07 -0.06 0.02 0.07 0.00 0.00 -0.01 11 8 0.20 -0.20 0.12 0.01 0.13 -0.10 -0.01 0.01 -0.01 12 8 -0.10 0.08 -0.11 0.13 -0.09 0.00 0.00 0.00 0.00 13 8 0.18 0.04 0.26 -0.04 0.05 0.18 0.00 -0.01 -0.02 14 8 -0.10 0.02 -0.16 -0.15 -0.05 -0.06 0.00 0.00 0.00 15 6 -0.12 0.02 -0.20 -0.23 -0.08 -0.09 0.02 0.00 0.03 16 1 -0.21 0.03 -0.39 -0.26 -0.13 -0.20 -0.22 0.04 -0.48 17 1 0.06 0.08 -0.18 -0.16 -0.06 -0.08 0.50 0.29 0.16 18 1 -0.24 -0.05 -0.06 -0.33 -0.09 -0.01 -0.22 -0.34 0.44 19 6 -0.12 0.12 -0.16 0.23 -0.18 0.02 0.00 0.00 -0.01 20 1 -0.22 0.08 -0.02 0.32 -0.12 0.05 0.00 0.00 -0.03 21 1 -0.21 0.23 -0.28 0.23 -0.25 0.01 0.01 -0.01 0.01 22 1 0.04 0.07 -0.20 0.23 -0.23 0.01 -0.02 0.02 0.00 4 5 6 A A A Frequencies -- 45.0428 90.1169 94.8126 Red. masses -- 1.0350 4.8805 5.0300 Frc consts -- 0.0012 0.0234 0.0266 IR Inten -- 0.0812 0.2976 0.0846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.13 0.00 -0.04 0.09 2 1 0.00 0.00 0.00 0.05 -0.08 0.20 0.07 -0.13 0.17 3 6 0.00 0.00 -0.01 -0.16 0.09 0.10 -0.13 0.02 0.08 4 1 0.00 -0.01 -0.01 -0.27 0.11 0.23 -0.22 0.06 0.19 5 6 0.00 0.00 -0.01 -0.10 0.07 -0.13 -0.08 -0.01 -0.13 6 1 0.00 0.00 -0.01 -0.14 0.08 -0.29 -0.11 -0.02 -0.28 7 6 0.00 0.00 0.00 0.07 0.08 -0.07 0.05 0.00 -0.08 8 1 0.00 0.01 0.00 0.21 0.12 -0.11 0.15 0.07 -0.11 9 6 0.00 0.00 0.00 0.06 0.00 0.10 -0.04 0.03 0.02 10 6 0.00 0.00 0.01 -0.01 0.05 -0.08 0.07 -0.01 0.00 11 8 0.00 -0.01 0.01 0.20 -0.03 0.14 -0.13 0.21 -0.09 12 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.04 -0.11 0.05 13 8 0.01 0.01 0.02 -0.15 0.08 -0.12 0.16 0.03 0.20 14 8 0.00 0.00 0.00 0.06 -0.08 0.01 0.00 -0.07 -0.12 15 6 -0.01 0.00 0.00 -0.09 -0.17 0.04 0.09 -0.10 0.12 16 1 0.00 -0.01 0.02 -0.05 -0.30 0.02 0.15 -0.13 0.24 17 1 -0.03 -0.01 0.00 -0.16 -0.16 0.06 -0.04 -0.02 0.21 18 1 0.00 0.01 -0.01 -0.16 -0.13 0.07 0.22 -0.18 0.08 19 6 -0.01 0.01 -0.02 0.11 -0.06 -0.09 -0.06 0.04 -0.14 20 1 0.18 0.05 -0.57 0.18 -0.01 -0.09 -0.20 -0.04 -0.14 21 1 0.25 -0.33 0.35 0.07 -0.15 -0.14 -0.13 0.11 -0.24 22 1 -0.46 0.34 0.13 0.15 -0.05 -0.10 0.08 0.15 -0.15 7 8 9 A A A Frequencies -- 136.3059 164.6144 178.0074 Red. masses -- 3.9031 3.9377 4.9589 Frc consts -- 0.0427 0.0629 0.0926 IR Inten -- 8.1075 3.1921 2.2448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.01 -0.07 -0.08 0.01 0.06 0.01 2 1 -0.01 0.00 0.02 -0.04 -0.14 -0.08 -0.01 0.15 -0.05 3 6 0.01 0.09 0.09 -0.02 0.06 0.06 0.08 -0.04 -0.08 4 1 0.03 0.18 0.16 -0.03 0.06 0.07 0.12 -0.09 -0.17 5 6 0.00 0.00 0.05 -0.03 0.20 0.20 0.06 -0.03 0.00 6 1 0.02 -0.03 0.08 -0.06 0.39 0.38 0.08 -0.07 0.02 7 6 -0.04 -0.06 -0.04 0.00 0.04 0.01 -0.02 0.02 0.04 8 1 -0.03 -0.14 -0.02 -0.10 -0.09 0.06 0.02 -0.02 0.03 9 6 -0.04 0.07 -0.04 0.05 -0.09 -0.10 0.07 -0.03 0.10 10 6 -0.05 -0.06 -0.08 0.04 0.07 -0.07 -0.13 -0.01 -0.05 11 8 0.05 -0.03 0.03 -0.02 -0.11 -0.10 0.09 -0.03 0.10 12 8 -0.11 0.16 -0.09 0.11 -0.05 0.00 0.15 -0.15 0.15 13 8 0.05 -0.06 0.02 0.01 0.08 -0.05 -0.13 -0.01 -0.07 14 8 -0.12 -0.04 -0.20 0.03 -0.02 -0.10 -0.22 0.03 -0.18 15 6 0.13 0.00 0.13 -0.04 -0.14 0.09 0.06 0.10 0.11 16 1 0.18 0.07 0.29 0.03 -0.27 0.14 0.08 0.21 0.25 17 1 0.02 0.13 0.25 -0.19 -0.06 0.18 0.00 0.22 0.21 18 1 0.37 -0.18 0.07 -0.03 -0.16 0.10 0.30 -0.09 0.05 19 6 0.11 -0.09 0.10 -0.10 0.06 0.10 -0.03 0.09 -0.12 20 1 0.33 0.06 0.15 -0.24 -0.02 0.08 -0.24 -0.05 -0.19 21 1 0.15 -0.22 0.17 -0.04 0.22 0.18 -0.10 0.18 -0.22 22 1 -0.02 -0.25 0.11 -0.17 0.07 0.12 0.13 0.29 -0.13 10 11 12 A A A Frequencies -- 220.4105 280.7969 289.4811 Red. masses -- 4.2070 4.7741 5.1071 Frc consts -- 0.1204 0.2218 0.2522 IR Inten -- 1.0854 18.9564 20.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.04 0.02 -0.10 -0.12 0.17 -0.11 2 1 0.06 0.17 -0.06 0.07 -0.04 -0.03 -0.13 0.18 -0.12 3 6 0.11 -0.08 -0.10 0.03 0.17 0.08 0.02 0.23 0.04 4 1 0.16 -0.20 -0.27 0.01 0.31 0.24 0.11 0.45 0.19 5 6 0.07 0.06 0.11 0.04 0.12 0.02 -0.01 -0.05 -0.03 6 1 0.07 0.15 0.25 0.03 0.18 0.09 0.06 -0.22 -0.03 7 6 0.03 0.04 0.06 0.04 0.00 -0.12 -0.17 -0.07 -0.10 8 1 -0.04 -0.04 0.08 0.02 -0.03 -0.10 -0.22 -0.10 -0.08 9 6 -0.10 0.02 0.12 -0.02 0.00 -0.01 -0.05 0.08 -0.02 10 6 0.07 0.08 -0.04 -0.02 -0.07 -0.01 -0.04 -0.04 -0.04 11 8 -0.17 -0.02 0.12 -0.18 -0.18 0.04 0.02 -0.11 0.08 12 8 -0.16 0.00 0.05 0.01 -0.01 0.07 0.09 -0.06 0.10 13 8 0.08 0.07 -0.07 -0.17 0.05 0.15 0.23 -0.14 -0.05 14 8 0.07 0.02 -0.08 0.01 -0.12 0.06 0.05 0.06 0.08 15 6 -0.05 -0.10 0.06 0.17 0.04 -0.13 -0.12 -0.04 0.05 16 1 0.02 -0.25 0.07 0.07 0.27 -0.15 -0.09 -0.20 0.01 17 1 -0.17 -0.04 0.12 0.35 -0.04 -0.22 -0.19 -0.06 0.05 18 1 -0.08 -0.09 0.08 0.22 0.04 -0.17 -0.24 0.03 0.09 19 6 0.06 -0.09 -0.17 0.08 0.01 -0.11 0.03 0.05 -0.05 20 1 0.19 -0.01 -0.17 0.09 0.02 -0.13 -0.06 -0.01 -0.10 21 1 -0.04 -0.29 -0.31 0.00 -0.07 -0.22 -0.02 0.06 -0.13 22 1 0.22 -0.04 -0.20 0.20 0.09 -0.13 0.13 0.16 -0.06 13 14 15 A A A Frequencies -- 346.0574 379.9515 453.1086 Red. masses -- 5.1038 3.7227 4.9113 Frc consts -- 0.3601 0.3166 0.5941 IR Inten -- 10.5197 2.0098 7.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.07 0.05 0.00 0.00 0.16 -0.04 -0.04 2 1 -0.02 0.27 -0.09 0.04 -0.06 0.02 0.26 -0.04 0.03 3 6 0.05 0.05 -0.11 0.16 0.11 0.16 0.01 0.05 -0.05 4 1 0.14 0.01 -0.23 0.17 0.34 0.38 -0.11 -0.02 -0.03 5 6 0.00 0.08 0.09 0.18 -0.10 -0.09 0.05 0.27 -0.04 6 1 0.02 0.15 0.28 0.23 -0.32 -0.28 -0.04 0.58 0.13 7 6 -0.07 -0.02 -0.07 0.07 0.03 -0.01 0.18 0.06 -0.14 8 1 -0.13 -0.15 -0.03 0.07 0.12 -0.03 0.31 0.12 -0.17 9 6 -0.11 0.05 0.07 -0.03 -0.03 -0.01 0.02 -0.03 0.06 10 6 0.01 -0.02 -0.08 0.03 0.07 0.01 -0.10 -0.11 0.05 11 8 0.21 0.17 0.09 -0.03 -0.04 0.00 0.00 0.05 0.02 12 8 -0.08 -0.15 0.00 -0.08 -0.12 -0.08 -0.07 -0.03 -0.03 13 8 -0.02 0.04 0.07 -0.05 0.09 -0.01 0.09 -0.22 -0.02 14 8 0.09 -0.12 0.02 0.00 0.09 -0.04 -0.13 0.02 0.09 15 6 0.14 -0.07 -0.10 -0.06 0.04 0.04 -0.11 0.08 0.06 16 1 0.09 0.05 -0.12 -0.02 -0.05 0.04 -0.11 0.10 0.07 17 1 0.24 -0.12 -0.16 -0.12 0.08 0.08 -0.09 0.05 0.04 18 1 0.15 -0.04 -0.12 -0.08 0.03 0.06 -0.10 0.08 0.06 19 6 -0.19 -0.11 0.06 -0.16 -0.13 0.02 -0.07 -0.07 0.00 20 1 -0.27 -0.16 0.06 -0.20 -0.15 0.04 -0.07 -0.06 0.02 21 1 -0.14 0.00 0.13 -0.10 -0.03 0.11 -0.05 -0.04 0.04 22 1 -0.26 -0.11 0.08 -0.24 -0.18 0.04 -0.11 -0.10 0.01 16 17 18 A A A Frequencies -- 540.6358 630.0512 660.4001 Red. masses -- 5.5526 4.9289 7.3226 Frc consts -- 0.9562 1.1528 1.8816 IR Inten -- 15.0956 6.3678 5.9427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.01 -0.02 0.16 0.24 0.01 -0.02 0.03 2 1 -0.16 0.16 -0.09 -0.01 0.12 0.22 0.27 -0.16 0.27 3 6 -0.04 0.10 -0.03 0.01 -0.05 0.00 -0.04 -0.11 0.02 4 1 -0.01 0.09 -0.07 0.03 -0.36 -0.33 -0.07 -0.28 -0.13 5 6 -0.05 0.04 -0.04 0.01 0.02 0.02 -0.01 0.02 0.01 6 1 -0.04 -0.10 -0.24 0.00 -0.01 -0.07 -0.10 0.27 0.07 7 6 0.02 0.19 0.21 0.03 0.05 0.05 0.14 -0.06 -0.03 8 1 -0.08 0.45 0.15 0.35 -0.15 0.03 0.12 0.05 -0.05 9 6 0.02 0.05 -0.02 0.07 0.17 -0.03 -0.36 0.42 -0.29 10 6 0.10 0.08 0.33 -0.18 -0.01 -0.23 0.16 -0.07 0.16 11 8 -0.06 -0.06 0.01 -0.14 -0.12 0.05 0.10 -0.12 0.06 12 8 0.01 -0.04 -0.07 0.12 -0.06 -0.20 0.07 -0.08 0.06 13 8 0.07 -0.09 -0.17 0.07 0.01 0.05 -0.10 -0.03 0.00 14 8 -0.09 -0.18 -0.03 0.02 -0.02 0.07 0.02 0.08 -0.07 15 6 0.11 -0.10 -0.06 0.01 -0.01 -0.01 -0.03 0.04 0.02 16 1 0.04 0.19 0.01 -0.01 0.04 -0.02 0.03 -0.14 0.01 17 1 0.22 -0.13 -0.12 0.05 -0.04 -0.03 -0.13 0.09 0.08 18 1 0.25 -0.14 -0.13 0.00 0.01 -0.01 -0.08 0.03 0.06 19 6 -0.05 -0.04 0.00 -0.03 -0.04 -0.01 -0.01 0.00 0.00 20 1 -0.08 -0.06 0.02 -0.14 -0.09 0.06 -0.04 -0.03 -0.02 21 1 0.00 0.05 0.06 0.11 0.25 0.19 -0.01 0.03 -0.01 22 1 -0.10 -0.08 0.01 -0.21 -0.17 0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 699.6528 814.1141 848.4678 Red. masses -- 5.8733 3.9872 2.0209 Frc consts -- 1.6939 1.5570 0.8572 IR Inten -- 39.4189 25.5941 65.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.01 0.21 -0.03 -0.13 0.09 -0.08 -0.04 2 1 0.13 0.26 -0.03 0.22 0.00 -0.11 0.18 0.01 0.02 3 6 -0.08 0.14 -0.14 -0.08 0.13 -0.12 -0.01 -0.06 -0.07 4 1 0.00 0.19 -0.14 -0.05 0.28 0.02 -0.14 0.41 0.54 5 6 -0.16 -0.06 0.05 -0.16 -0.05 0.08 -0.03 -0.09 -0.02 6 1 -0.13 0.00 0.23 -0.10 -0.48 -0.40 -0.03 0.21 0.45 7 6 0.02 -0.17 -0.02 0.14 0.02 0.25 -0.03 -0.05 -0.02 8 1 -0.01 -0.19 0.00 0.22 -0.21 0.26 -0.11 0.00 0.00 9 6 0.19 0.00 0.14 -0.05 0.04 -0.05 -0.01 0.08 0.03 10 6 0.22 -0.16 0.13 -0.09 -0.02 -0.15 -0.01 0.08 0.00 11 8 -0.11 0.02 0.08 0.04 -0.01 -0.02 -0.02 0.02 0.08 12 8 0.05 -0.01 -0.15 -0.03 0.00 0.07 0.04 -0.02 -0.06 13 8 -0.16 -0.06 0.05 0.02 0.00 0.03 0.04 0.07 -0.04 14 8 0.09 0.14 -0.12 0.01 0.00 0.03 -0.05 -0.05 0.04 15 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 16 1 0.09 -0.33 -0.03 0.00 0.00 0.00 -0.09 0.23 0.04 17 1 -0.20 0.13 0.12 -0.01 0.01 0.01 0.08 -0.05 -0.05 18 1 -0.13 0.04 0.09 0.00 0.00 0.01 0.05 0.00 -0.04 19 6 -0.02 -0.04 -0.01 -0.04 -0.04 0.00 0.02 0.01 -0.01 20 1 -0.10 -0.07 0.05 0.00 -0.01 -0.02 -0.04 -0.02 0.03 21 1 0.10 0.19 0.16 -0.08 -0.13 -0.07 0.10 0.17 0.11 22 1 -0.17 -0.14 0.01 0.02 0.01 -0.01 -0.08 -0.07 0.01 22 23 24 A A A Frequencies -- 878.2057 895.8367 952.7648 Red. masses -- 1.6235 1.7114 2.7197 Frc consts -- 0.7377 0.8092 1.4546 IR Inten -- 16.1718 11.5795 21.7509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.02 0.01 0.04 0.04 -0.11 0.10 0.05 2 1 -0.21 0.26 -0.17 0.11 -0.13 0.16 0.01 0.17 0.07 3 6 0.00 -0.08 -0.03 -0.01 0.12 0.02 -0.01 -0.09 -0.07 4 1 0.02 0.38 0.43 0.21 -0.17 -0.47 0.24 0.34 0.18 5 6 0.01 -0.05 -0.04 -0.04 -0.14 -0.03 -0.04 0.02 0.15 6 1 -0.10 0.42 0.30 -0.03 0.24 0.59 -0.05 -0.29 -0.39 7 6 0.07 0.06 0.08 0.04 -0.03 -0.02 0.13 -0.05 -0.12 8 1 0.33 0.18 -0.02 0.31 0.09 -0.08 0.33 -0.20 -0.10 9 6 0.00 -0.03 -0.03 0.02 -0.03 -0.03 0.02 -0.04 -0.01 10 6 -0.04 -0.04 -0.03 0.01 0.04 0.00 0.12 0.01 0.00 11 8 0.01 -0.01 -0.04 0.01 -0.02 -0.05 0.00 -0.02 -0.05 12 8 -0.02 0.01 0.03 -0.02 0.01 0.04 -0.01 0.01 0.01 13 8 -0.02 -0.04 0.03 0.02 0.04 -0.02 0.02 0.05 -0.03 14 8 0.04 0.04 -0.02 -0.03 -0.03 0.02 -0.04 -0.09 0.02 15 6 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.10 0.08 0.06 16 1 0.07 -0.17 -0.04 -0.06 0.15 0.03 -0.17 0.38 0.09 17 1 -0.05 0.04 0.03 0.04 -0.03 -0.03 0.09 -0.05 -0.06 18 1 -0.02 -0.01 0.02 0.03 0.01 -0.02 0.02 0.05 -0.03 19 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.01 20 1 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 21 1 -0.05 -0.08 -0.05 -0.08 -0.13 -0.08 -0.06 -0.09 -0.06 22 1 0.04 0.04 0.00 0.05 0.04 -0.01 0.05 0.05 0.00 25 26 27 A A A Frequencies -- 975.9364 1001.6227 1045.0778 Red. masses -- 2.5552 1.7461 1.0775 Frc consts -- 1.4339 1.0321 0.6934 IR Inten -- 7.6151 27.7291 1.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.19 -0.06 -0.07 -0.02 -0.03 0.01 0.01 2 1 0.19 -0.20 0.34 0.06 -0.26 0.14 0.18 -0.39 0.33 3 6 0.05 0.02 -0.17 0.00 0.02 -0.04 0.00 -0.02 -0.03 4 1 -0.15 0.26 0.26 0.31 0.19 -0.12 0.46 0.31 -0.08 5 6 0.00 0.08 0.02 -0.04 -0.02 0.08 0.00 -0.02 -0.01 6 1 0.26 -0.42 0.23 0.10 -0.32 0.08 -0.20 0.33 -0.22 7 6 -0.15 -0.01 -0.04 0.02 0.05 -0.04 0.02 0.03 0.01 8 1 0.13 0.10 -0.09 0.43 0.41 -0.19 -0.38 -0.14 0.12 9 6 0.05 0.02 -0.06 -0.08 -0.05 0.03 0.02 0.00 0.00 10 6 -0.03 0.02 0.05 -0.05 0.01 0.02 -0.02 0.00 0.00 11 8 0.01 -0.04 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 12 8 -0.01 0.03 0.05 -0.01 -0.05 -0.05 0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 14 8 0.00 0.04 -0.01 0.00 0.03 0.00 -0.01 0.02 0.01 15 6 0.05 -0.04 -0.03 0.04 -0.02 -0.03 0.02 -0.01 -0.01 16 1 0.07 -0.15 -0.04 0.07 -0.17 -0.04 0.03 -0.07 -0.01 17 1 -0.02 -0.01 0.01 -0.05 0.03 0.03 -0.03 0.02 0.02 18 1 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 19 6 -0.07 -0.05 0.01 0.10 0.08 0.00 -0.01 -0.01 0.01 20 1 0.06 0.02 -0.04 -0.03 0.00 0.05 -0.01 -0.01 -0.02 21 1 -0.17 -0.28 -0.15 0.18 0.28 0.15 -0.03 -0.03 -0.03 22 1 0.10 0.06 -0.01 -0.08 -0.06 0.02 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1066.8181 1068.0116 1072.4230 Red. masses -- 1.3194 1.2619 4.0835 Frc consts -- 0.8847 0.8481 2.7671 IR Inten -- 6.2100 4.7762 10.0815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 -0.18 2 1 0.00 -0.04 0.03 0.01 -0.02 0.02 -0.01 -0.11 -0.08 3 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.06 -0.12 0.10 4 1 -0.03 0.01 0.01 -0.07 -0.02 0.03 0.06 -0.13 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.08 0.13 6 1 0.03 -0.02 0.04 0.02 -0.02 0.04 -0.03 -0.18 -0.04 7 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.06 0.01 -0.12 8 1 -0.05 0.01 0.02 -0.01 -0.04 0.01 0.13 0.45 -0.21 9 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.13 0.10 0.01 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.05 0.04 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 0.06 12 8 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.10 0.14 0.03 13 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 14 8 0.06 -0.01 0.03 -0.01 0.00 -0.01 -0.04 0.05 0.05 15 6 -0.10 0.02 -0.09 0.01 0.00 0.02 0.06 -0.06 -0.09 16 1 0.02 0.17 0.27 -0.01 -0.01 -0.04 0.15 -0.24 0.03 17 1 -0.12 0.46 0.29 0.03 -0.08 -0.05 -0.15 0.23 0.17 18 1 0.45 -0.56 -0.06 -0.08 0.10 0.01 0.10 -0.23 0.02 19 6 0.03 0.01 0.01 0.09 -0.07 0.06 -0.15 -0.19 -0.02 20 1 -0.08 -0.06 -0.04 -0.51 -0.43 -0.30 -0.09 -0.13 -0.12 21 1 0.01 0.06 0.00 -0.03 0.29 -0.09 -0.18 -0.19 -0.14 22 1 0.02 0.08 0.02 0.16 0.53 0.09 0.09 0.14 -0.02 31 32 33 A A A Frequencies -- 1093.2046 1104.2113 1118.5688 Red. masses -- 1.6652 2.5027 1.9638 Frc consts -- 1.1725 1.7979 1.4477 IR Inten -- 18.8658 12.8989 135.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.06 0.01 -0.11 0.01 -0.02 0.00 -0.05 2 1 -0.07 0.40 -0.25 -0.37 -0.29 -0.17 -0.08 -0.20 0.00 3 6 0.02 0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 4 1 0.35 0.13 -0.14 0.36 0.17 -0.12 -0.08 -0.05 0.02 5 6 -0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.01 6 1 -0.26 0.34 -0.42 -0.04 0.07 -0.09 0.04 -0.07 0.05 7 6 -0.10 -0.09 -0.01 -0.11 0.03 0.05 0.03 0.02 0.00 8 1 0.37 0.00 -0.10 0.13 0.50 -0.11 -0.01 0.12 -0.02 9 6 -0.03 0.00 -0.01 0.04 0.07 0.00 0.05 0.04 0.01 10 6 0.01 0.02 0.03 0.02 -0.05 -0.04 0.02 -0.03 -0.02 11 8 0.01 -0.01 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.04 12 8 0.00 0.01 0.00 0.05 0.05 0.01 -0.02 -0.08 -0.08 13 8 0.00 0.02 -0.01 -0.02 -0.03 0.02 -0.01 -0.02 0.01 14 8 -0.04 0.07 0.03 0.12 -0.09 -0.08 0.00 0.11 -0.01 15 6 0.03 -0.10 -0.03 -0.11 0.11 0.09 -0.02 -0.13 0.02 16 1 -0.03 0.12 0.04 -0.14 0.24 0.01 -0.18 0.43 0.07 17 1 0.06 -0.02 0.01 0.15 -0.13 -0.13 0.28 -0.20 -0.12 18 1 0.10 -0.10 -0.05 0.03 0.12 -0.05 0.16 -0.03 -0.15 19 6 0.01 -0.01 0.00 -0.05 -0.07 -0.02 -0.01 0.08 0.11 20 1 -0.05 -0.05 -0.02 -0.03 -0.05 -0.03 0.16 0.13 -0.10 21 1 0.01 0.05 0.01 -0.04 -0.03 -0.02 -0.24 -0.37 -0.23 22 1 0.00 0.04 0.01 0.01 0.03 -0.01 0.29 0.22 0.02 34 35 36 A A A Frequencies -- 1120.4123 1162.3127 1164.2130 Red. masses -- 1.8406 1.5677 1.5539 Frc consts -- 1.3614 1.2479 1.2409 IR Inten -- 23.9296 174.5530 11.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.02 0.04 -0.01 -0.01 0.08 -0.08 2 1 0.09 -0.18 0.16 0.65 0.43 0.28 0.10 -0.42 0.21 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.05 0.00 -0.02 4 1 -0.11 -0.03 0.06 -0.06 -0.06 0.03 -0.42 -0.20 0.16 5 6 0.01 0.01 -0.01 0.00 -0.02 0.03 0.03 -0.02 0.04 6 1 0.06 -0.06 0.08 -0.07 0.07 -0.11 -0.20 0.32 -0.34 7 6 0.02 0.01 0.02 -0.02 -0.02 0.01 -0.08 -0.07 0.05 8 1 -0.01 -0.01 0.02 -0.16 0.36 -0.04 0.43 0.11 -0.08 9 6 -0.01 -0.03 0.00 -0.09 -0.08 0.03 0.06 0.01 0.00 10 6 0.02 -0.02 -0.01 -0.08 0.02 0.02 -0.01 0.02 0.02 11 8 0.01 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 12 8 0.01 0.07 0.08 0.05 0.02 -0.04 -0.05 -0.03 0.02 13 8 -0.02 -0.02 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 14 8 0.01 0.10 -0.01 0.07 -0.01 -0.05 0.01 -0.03 -0.01 15 6 -0.03 -0.12 0.03 -0.03 0.02 0.03 0.00 0.03 0.00 16 1 -0.18 0.43 0.07 -0.04 0.05 -0.02 0.02 -0.06 -0.01 17 1 0.28 -0.20 -0.12 0.12 -0.06 -0.07 -0.03 0.02 0.01 18 1 0.17 -0.03 -0.15 0.08 0.02 -0.06 -0.02 0.00 0.02 19 6 0.00 -0.07 -0.11 -0.02 -0.01 0.02 0.02 0.03 0.00 20 1 -0.15 -0.11 0.12 0.09 0.04 -0.07 -0.03 0.00 0.04 21 1 0.23 0.35 0.23 -0.05 -0.04 -0.05 0.02 -0.01 0.02 22 1 -0.30 -0.24 -0.02 0.13 0.09 -0.01 -0.06 -0.06 0.01 37 38 39 A A A Frequencies -- 1181.5527 1207.5618 1227.1165 Red. masses -- 2.5185 2.6895 2.0334 Frc consts -- 2.0715 2.3107 1.8040 IR Inten -- 73.3250 18.9382 139.7867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.06 -0.07 -0.10 0.11 0.00 0.04 -0.02 2 1 0.02 -0.29 0.13 -0.26 -0.03 -0.10 0.20 0.06 0.13 3 6 0.02 0.02 -0.01 0.12 0.15 -0.12 -0.01 -0.03 0.02 4 1 -0.01 0.03 0.01 -0.53 -0.19 0.10 0.09 0.03 -0.02 5 6 0.03 0.07 -0.09 0.00 -0.13 0.12 0.00 0.06 -0.03 6 1 0.11 -0.02 0.07 -0.26 0.30 -0.29 0.07 -0.08 0.05 7 6 -0.04 -0.01 0.09 0.06 0.07 -0.06 -0.04 -0.06 0.08 8 1 0.54 -0.53 0.07 -0.30 0.27 -0.03 -0.17 0.66 -0.09 9 6 -0.14 -0.09 0.06 -0.08 -0.03 0.02 0.01 0.00 0.00 10 6 0.07 -0.01 0.00 0.06 -0.04 -0.06 0.16 -0.08 -0.14 11 8 -0.01 0.03 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 12 8 0.15 0.08 -0.08 0.07 0.05 -0.02 -0.01 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 14 8 -0.04 0.00 0.02 -0.04 0.01 0.03 -0.09 -0.01 0.06 15 6 0.01 0.00 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.04 16 1 0.01 0.00 0.02 0.00 0.04 0.03 0.01 0.18 0.13 17 1 -0.08 0.03 0.04 -0.07 0.02 0.03 -0.32 -0.05 0.02 18 1 -0.04 -0.02 0.04 -0.07 0.00 0.05 -0.30 -0.11 0.30 19 6 -0.08 -0.07 0.02 -0.03 -0.04 0.00 0.00 0.01 0.00 20 1 0.19 0.08 -0.15 0.07 0.02 -0.07 -0.03 -0.01 0.03 21 1 -0.08 0.00 -0.06 0.01 0.07 0.01 0.02 -0.03 0.02 22 1 0.25 0.16 -0.04 0.09 0.04 -0.02 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1237.0387 1237.7919 1246.9155 Red. masses -- 1.0572 1.0568 1.0779 Frc consts -- 0.9531 0.9540 0.9874 IR Inten -- 30.1307 30.8400 37.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.31 -0.10 0.64 -0.01 0.01 -0.01 0.00 -0.02 -0.02 17 1 0.55 0.08 -0.06 -0.03 -0.01 0.00 0.02 0.03 0.02 18 1 -0.34 0.09 0.17 0.00 -0.01 0.01 0.01 0.04 -0.04 19 6 0.00 0.00 0.00 0.04 -0.04 0.03 -0.03 0.01 0.05 20 1 0.01 0.01 -0.01 0.35 0.17 -0.09 0.15 0.00 -0.69 21 1 -0.01 0.01 -0.02 -0.34 0.38 -0.50 0.02 0.35 0.06 22 1 -0.01 0.00 0.00 -0.54 0.05 0.16 0.30 -0.50 -0.13 43 44 45 A A A Frequencies -- 1248.5621 1290.7875 1322.0586 Red. masses -- 1.1559 2.4944 3.0822 Frc consts -- 1.0617 2.4487 3.1740 IR Inten -- 62.8769 143.7922 16.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.07 -0.12 -0.05 0.23 0.17 0.01 2 1 -0.02 0.01 -0.02 0.56 0.41 0.20 -0.23 -0.29 -0.12 3 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.07 -0.08 0.05 4 1 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.05 0.00 0.05 5 6 0.00 -0.02 0.01 0.01 -0.07 0.03 0.00 -0.09 0.07 6 1 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.07 0.02 0.01 7 6 0.00 0.02 -0.02 -0.12 0.24 -0.02 -0.12 0.18 -0.09 8 1 0.04 -0.17 0.02 0.32 -0.36 0.02 0.01 -0.09 -0.03 9 6 0.00 0.00 0.00 0.09 0.07 -0.01 -0.09 -0.06 0.01 10 6 -0.05 0.02 0.04 0.11 -0.06 -0.04 0.07 -0.03 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.03 -0.02 13 8 -0.01 -0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.01 14 8 0.04 0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.01 15 6 0.03 0.04 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.01 16 1 0.00 0.27 0.17 -0.03 0.07 0.01 -0.06 0.22 0.04 17 1 -0.30 -0.44 -0.29 -0.04 0.10 0.08 -0.13 0.17 0.15 18 1 -0.16 -0.48 0.46 -0.05 0.08 -0.02 -0.17 0.16 0.01 19 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.01 20 1 0.01 0.00 -0.07 -0.11 -0.08 -0.10 0.31 0.20 0.15 21 1 0.01 0.02 0.01 -0.05 -0.07 -0.06 0.12 0.27 0.18 22 1 0.04 -0.05 -0.01 -0.09 -0.19 0.00 0.23 0.37 -0.02 46 47 48 A A A Frequencies -- 1334.3526 1337.4146 1717.0589 Red. masses -- 1.2166 1.4786 7.0348 Frc consts -- 1.2763 1.5582 12.2201 IR Inten -- 80.6719 72.6217 0.5713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.07 0.01 0.03 0.05 -0.02 2 1 0.05 0.04 0.02 -0.12 -0.13 -0.05 0.02 -0.09 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.49 -0.10 0.14 4 1 0.00 0.00 0.00 0.01 0.00 0.02 0.17 -0.32 0.30 5 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.50 0.08 -0.12 6 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.39 -0.22 0.15 7 6 -0.01 0.02 0.00 -0.03 0.05 -0.02 0.00 0.05 -0.03 8 1 0.01 0.02 -0.01 -0.02 0.02 -0.02 -0.05 -0.06 -0.02 9 6 0.02 0.02 0.00 -0.08 -0.05 0.01 -0.01 0.00 0.02 10 6 0.04 -0.02 -0.03 0.05 -0.02 -0.02 0.02 0.04 -0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.03 -0.02 0.01 0.05 0.03 -0.02 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 14 8 -0.05 0.02 0.03 -0.03 0.01 0.02 0.00 0.00 0.00 15 6 -0.04 0.06 0.02 -0.02 0.03 0.01 0.00 0.00 0.00 16 1 0.11 -0.47 -0.08 0.06 -0.28 -0.05 0.00 -0.01 0.00 17 1 0.25 -0.31 -0.29 0.15 -0.17 -0.17 0.00 0.00 0.00 18 1 0.36 -0.33 -0.04 0.21 -0.19 -0.02 0.00 0.00 0.00 19 6 -0.03 -0.03 -0.01 0.05 0.05 0.02 0.00 0.00 0.00 20 1 0.23 0.14 0.10 -0.38 -0.23 -0.15 0.00 0.00 0.00 21 1 0.09 0.23 0.15 -0.15 -0.39 -0.25 0.00 0.00 0.00 22 1 0.16 0.24 -0.02 -0.26 -0.39 0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1810.5417 1826.2321 2672.5910 Red. masses -- 12.7041 11.7844 1.0910 Frc consts -- 24.5365 23.1562 4.5913 IR Inten -- 445.8761 317.6822 45.7774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 2 1 0.03 0.06 -0.02 -0.24 -0.17 -0.01 0.00 0.00 0.00 3 6 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.03 -0.03 0.01 0.03 -0.01 0.00 0.00 0.00 5 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.09 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 8 1 0.07 0.02 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 9 6 0.03 -0.07 -0.16 -0.11 0.35 0.67 0.00 0.00 0.00 10 6 0.22 0.73 -0.22 0.04 0.16 -0.04 0.00 0.00 0.00 11 8 -0.02 0.04 0.10 0.10 -0.20 -0.44 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 13 8 -0.17 -0.46 0.17 -0.03 -0.10 0.03 0.00 0.00 0.00 14 8 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.01 16 1 0.04 -0.11 -0.03 0.01 -0.03 0.00 0.01 0.00 0.01 17 1 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.07 -0.09 18 1 0.05 -0.01 -0.03 0.01 -0.01 -0.01 -0.06 -0.06 -0.07 19 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 0.05 -0.06 20 1 0.01 0.00 -0.01 -0.05 -0.03 0.02 0.34 -0.59 0.06 21 1 0.01 0.02 0.01 -0.05 -0.09 -0.05 -0.01 0.03 -0.03 22 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.16 -0.06 0.68 52 53 54 A A A Frequencies -- 2672.6566 2689.2219 2689.4722 Red. masses -- 1.0910 1.0916 1.0919 Frc consts -- 4.5916 4.6513 4.6534 IR Inten -- 78.6584 94.1316 29.8093 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 1 0.00 0.00 0.00 0.04 -0.02 -0.05 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.01 0.01 0.05 -0.01 -0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.01 0.08 0.03 0.03 -0.01 -0.05 -0.05 0.02 16 1 0.00 -0.01 0.05 -0.33 -0.11 0.14 0.57 0.19 -0.25 17 1 -0.09 0.43 -0.54 0.05 -0.13 0.19 -0.09 0.22 -0.32 18 1 -0.37 -0.35 -0.47 -0.11 -0.10 -0.17 0.19 0.17 0.30 19 6 0.01 -0.01 0.01 0.05 -0.02 -0.05 0.03 -0.01 -0.03 20 1 -0.06 0.10 -0.01 -0.18 0.34 -0.08 -0.11 0.20 -0.05 21 1 0.00 0.00 0.01 -0.54 0.00 0.37 -0.31 0.00 0.21 22 1 -0.02 0.01 -0.11 0.13 -0.06 0.37 0.07 -0.04 0.21 55 56 57 A A A Frequencies -- 2691.9899 2704.7628 2755.9361 Red. masses -- 1.0660 1.0667 1.0222 Frc consts -- 4.5515 4.5976 4.5742 IR Inten -- 63.5674 185.1126 42.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.03 -0.02 -0.05 0.00 0.00 0.00 2 1 0.31 -0.18 -0.43 -0.45 0.27 0.63 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 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 1 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.06 0.00 -0.01 -0.04 0.00 0.00 0.00 8 1 0.14 0.18 0.79 0.10 0.12 0.54 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 16 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.41 0.15 -0.18 17 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.05 -0.23 0.31 18 1 0.02 0.02 0.03 0.01 0.01 0.01 -0.22 -0.19 -0.28 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 20 1 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.19 0.31 -0.05 21 1 0.04 0.00 -0.03 -0.01 0.00 0.01 0.36 -0.01 -0.25 22 1 -0.01 0.00 -0.02 0.01 0.00 0.02 0.08 -0.05 0.34 58 59 60 A A A Frequencies -- 2756.2847 2783.8475 2798.0396 Red. masses -- 1.0222 1.0775 1.1026 Frc consts -- 4.5756 4.9198 5.0862 IR Inten -- 15.2152 152.0364 100.6752 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.04 -0.04 0.04 4 1 -0.01 0.01 -0.01 0.32 -0.39 0.38 -0.39 0.48 -0.46 5 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.01 6 1 0.01 0.01 0.00 0.70 0.28 -0.18 0.57 0.23 -0.14 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 -0.14 0.16 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.05 0.21 -0.29 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.20 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.21 0.34 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.39 -0.01 -0.28 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.09 -0.05 0.37 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1273.574192604.380583295.53803 X 0.99994 0.00472 -0.00940 Y -0.00455 0.99983 0.01771 Z 0.00948 -0.01767 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06801 0.03326 0.02628 Rotational constants (GHZ): 1.41707 0.69296 0.54763 Zero-point vibrational energy 413449.1 (Joules/Mol) 98.81670 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.37 49.45 58.34 64.81 129.66 (Kelvin) 136.41 196.11 236.84 256.11 317.12 404.00 416.50 497.90 546.66 651.92 777.85 906.50 950.17 1006.64 1171.33 1220.75 1263.54 1288.91 1370.81 1404.15 1441.11 1503.63 1534.91 1536.63 1542.98 1572.88 1588.71 1609.37 1612.02 1672.31 1675.04 1699.99 1737.41 1765.54 1779.82 1780.90 1794.03 1796.40 1857.15 1902.15 1919.83 1924.24 2470.46 2604.96 2627.54 3845.26 3845.35 3869.19 3869.55 3873.17 3891.55 3965.17 3965.67 4005.33 4025.75 Zero-point correction= 0.157474 (Hartree/Particle) Thermal correction to Energy= 0.170885 Thermal correction to Enthalpy= 0.171829 Thermal correction to Gibbs Free Energy= 0.114178 Sum of electronic and zero-point Energies= -0.049650 Sum of electronic and thermal Energies= -0.036240 Sum of electronic and thermal Enthalpies= -0.035296 Sum of electronic and thermal Free Energies= -0.092947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.232 45.215 121.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.770 Vibrational 105.454 39.253 49.265 Vibration 1 0.593 1.986 6.964 Vibration 2 0.594 1.983 5.560 Vibration 3 0.594 1.981 5.232 Vibration 4 0.595 1.979 5.024 Vibration 5 0.602 1.956 3.658 Vibration 6 0.603 1.953 3.558 Vibration 7 0.614 1.917 2.855 Vibration 8 0.623 1.886 2.496 Vibration 9 0.628 1.869 2.349 Vibration 10 0.647 1.810 1.956 Vibration 11 0.680 1.709 1.529 Vibration 12 0.686 1.693 1.477 Vibration 13 0.724 1.583 1.184 Vibration 14 0.750 1.513 1.039 Vibration 15 0.812 1.354 0.786 Vibration 16 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.303309D-52 -52.518115 -120.927430 Total V=0 0.822129D+20 19.914940 45.855844 Vib (Bot) 0.294009D-66 -66.531640 -153.194762 Vib (Bot) 1 0.122325D+02 1.087515 2.504096 Vib (Bot) 2 0.602302D+01 0.779814 1.795588 Vib (Bot) 3 0.510239D+01 0.707774 1.629709 Vib (Bot) 4 0.459158D+01 0.661962 1.524223 Vib (Bot) 5 0.228149D+01 0.358219 0.824829 Vib (Bot) 6 0.216668D+01 0.335794 0.773195 Vib (Bot) 7 0.149323D+01 0.174126 0.400940 Vib (Bot) 8 0.122635D+01 0.088615 0.204043 Vib (Bot) 9 0.112910D+01 0.052732 0.121421 Vib (Bot) 10 0.897279D+00 -0.047073 -0.108388 Vib (Bot) 11 0.684413D+00 -0.164682 -0.379194 Vib (Bot) 12 0.660794D+00 -0.179934 -0.414313 Vib (Bot) 13 0.534506D+00 -0.272047 -0.626412 Vib (Bot) 14 0.475881D+00 -0.322501 -0.742587 Vib (Bot) 15 0.377512D+00 -0.423069 -0.974153 Vib (Bot) 16 0.292877D+00 -0.533315 -1.228003 Vib (V=0) 0.796922D+06 5.901416 13.588512 Vib (V=0) 1 0.127427D+02 1.105262 2.544959 Vib (V=0) 2 0.654373D+01 0.815826 1.878508 Vib (V=0) 3 0.562683D+01 0.750264 1.727547 Vib (V=0) 4 0.511872D+01 0.709161 1.632904 Vib (V=0) 5 0.283564D+01 0.452651 1.042267 Vib (V=0) 6 0.272362D+01 0.435147 1.001963 Vib (V=0) 7 0.207472D+01 0.316959 0.729824 Vib (V=0) 8 0.182436D+01 0.261111 0.601231 Vib (V=0) 9 0.173485D+01 0.239263 0.550924 Vib (V=0) 10 0.152719D+01 0.183892 0.423426 Vib (V=0) 11 0.134760D+01 0.129560 0.298323 Vib (V=0) 12 0.132864D+01 0.123408 0.284158 Vib (V=0) 13 0.123191D+01 0.090580 0.208568 Vib (V=0) 14 0.119026D+01 0.075643 0.174174 Vib (V=0) 15 0.112651D+01 0.051735 0.119125 Vib (V=0) 16 0.107946D+01 0.033208 0.076463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.118352D+07 6.073174 13.984000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000397 -0.000006340 -0.000004847 2 1 -0.000000948 0.000001456 0.000000493 3 6 0.000000039 -0.000010809 -0.000000597 4 1 0.000002140 0.000003079 0.000003336 5 6 -0.000004212 0.000008552 0.000006966 6 1 -0.000001402 -0.000004556 -0.000002022 7 6 0.000003466 0.000003996 -0.000001466 8 1 -0.000000060 0.000000452 -0.000001954 9 6 0.000013139 0.000004611 -0.000006762 10 6 -0.000003225 -0.000001609 0.000001164 11 8 -0.000003152 -0.000000503 0.000001453 12 8 -0.000006872 -0.000001320 0.000005596 13 8 0.000001288 0.000001962 -0.000001151 14 8 -0.000000187 0.000001470 0.000000209 15 6 0.000001658 0.000000419 -0.000000861 16 1 -0.000001143 -0.000000234 0.000000739 17 1 0.000000208 -0.000000478 0.000000349 18 1 -0.000000493 -0.000000703 -0.000000496 19 6 0.000002138 0.000002275 0.000000366 20 1 -0.000000299 -0.000000778 0.000000344 21 1 -0.000000786 -0.000000350 -0.000000356 22 1 -0.000000899 -0.000000591 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013139 RMS 0.000003450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008630 RMS 0.000001585 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00025 0.00031 0.00045 0.00159 0.00585 Eigenvalues --- 0.01019 0.01273 0.01534 0.01550 0.02959 Eigenvalues --- 0.03211 0.03474 0.03739 0.04086 0.04143 Eigenvalues --- 0.04928 0.05312 0.06002 0.06012 0.06037 Eigenvalues --- 0.06045 0.06137 0.07886 0.07949 0.08358 Eigenvalues --- 0.11362 0.11403 0.13460 0.13818 0.14279 Eigenvalues --- 0.14295 0.14853 0.14875 0.16289 0.17055 Eigenvalues --- 0.17489 0.21312 0.21523 0.21948 0.23219 Eigenvalues --- 0.25770 0.25868 0.25885 0.26073 0.26298 Eigenvalues --- 0.26318 0.27683 0.27704 0.27723 0.28683 Eigenvalues --- 0.33028 0.36378 0.36905 0.39874 0.42235 Eigenvalues --- 0.50438 0.50621 0.63166 0.91834 0.92342 Angle between quadratic step and forces= 82.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041098 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 R2 2.88860 0.00000 0.00000 -0.00001 -0.00001 2.88859 R3 2.98632 0.00000 0.00000 0.00000 0.00000 2.98632 R4 2.84826 0.00000 0.00000 -0.00002 -0.00002 2.84824 R5 2.01082 0.00000 0.00000 0.00000 0.00000 2.01082 R6 2.53597 0.00000 0.00000 -0.00001 -0.00001 2.53597 R7 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R8 2.88704 -0.00001 0.00000 -0.00001 -0.00001 2.88703 R9 2.10273 0.00000 0.00000 -0.00001 -0.00001 2.10272 R10 2.84360 0.00000 0.00000 0.00000 0.00000 2.84360 R11 2.27804 0.00000 0.00000 0.00000 0.00000 2.27804 R12 2.60160 0.00001 0.00000 0.00003 0.00003 2.60163 R13 2.28179 0.00000 0.00000 0.00000 0.00000 2.28179 R14 2.59544 0.00000 0.00000 0.00000 0.00000 2.59545 R15 2.74709 0.00000 0.00000 -0.00001 -0.00001 2.74708 R16 2.74939 0.00000 0.00000 0.00000 0.00000 2.74939 R17 2.06875 0.00000 0.00000 -0.00001 -0.00001 2.06875 R18 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R19 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R20 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 R21 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R22 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A1 2.00210 0.00000 0.00000 -0.00001 -0.00001 2.00209 A2 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A3 1.92677 0.00000 0.00000 -0.00001 -0.00001 1.92676 A4 1.49279 0.00000 0.00000 0.00000 0.00000 1.49279 A5 2.00231 0.00000 0.00000 0.00001 0.00001 2.00232 A6 2.04221 0.00000 0.00000 0.00002 0.00002 2.04222 A7 2.24120 0.00000 0.00000 0.00001 0.00001 2.24122 A8 1.64815 0.00000 0.00000 0.00000 0.00000 1.64816 A9 2.39381 0.00000 0.00000 -0.00001 -0.00001 2.39379 A10 2.39918 0.00000 0.00000 0.00001 0.00001 2.39919 A11 1.64952 0.00000 0.00000 0.00000 0.00000 1.64952 A12 2.23442 0.00000 0.00000 -0.00001 -0.00001 2.23440 A13 1.49267 0.00000 0.00000 0.00000 0.00000 1.49268 A14 1.96259 0.00000 0.00000 0.00000 0.00000 1.96260 A15 2.05108 0.00000 0.00000 -0.00002 -0.00002 2.05107 A16 1.98919 0.00000 0.00000 -0.00001 -0.00001 1.98918 A17 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 A18 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A19 2.27274 0.00000 0.00000 0.00004 0.00004 2.27277 A20 1.87282 0.00000 0.00000 -0.00002 -0.00002 1.87280 A21 2.13709 0.00000 0.00000 -0.00002 -0.00002 2.13707 A22 2.23468 0.00000 0.00000 0.00001 0.00001 2.23468 A23 1.90957 0.00000 0.00000 -0.00001 -0.00001 1.90956 A24 2.13741 0.00000 0.00000 0.00000 0.00000 2.13741 A25 2.03822 0.00000 0.00000 0.00002 0.00002 2.03824 A26 2.03289 0.00000 0.00000 0.00000 0.00000 2.03289 A27 1.78951 0.00000 0.00000 0.00000 0.00000 1.78951 A28 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A29 1.89641 0.00000 0.00000 0.00001 0.00001 1.89642 A30 1.95854 0.00000 0.00000 0.00000 0.00000 1.95853 A31 1.95423 0.00000 0.00000 0.00000 0.00000 1.95423 A32 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A33 1.89378 0.00000 0.00000 -0.00008 -0.00008 1.89370 A34 1.79245 0.00000 0.00000 0.00004 0.00004 1.79248 A35 1.92506 0.00000 0.00000 0.00008 0.00008 1.92513 A36 1.95378 0.00000 0.00000 0.00000 0.00000 1.95377 A37 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A38 1.95777 0.00000 0.00000 -0.00002 -0.00002 1.95775 D1 -1.17012 0.00000 0.00000 0.00015 0.00015 -1.16998 D2 1.97740 0.00000 0.00000 0.00001 0.00001 1.97741 D3 -3.14046 0.00000 0.00000 0.00015 0.00015 -3.14031 D4 0.00706 0.00000 0.00000 0.00001 0.00001 0.00707 D5 1.08772 0.00000 0.00000 0.00013 0.00013 1.08785 D6 -2.04794 0.00000 0.00000 -0.00001 -0.00001 -2.04795 D7 -2.01236 0.00000 0.00000 0.00000 0.00000 -2.01235 D8 -0.02063 0.00000 0.00000 -0.00001 -0.00001 -0.02064 D9 2.18919 0.00000 0.00000 0.00000 0.00000 2.18918 D10 -0.00620 0.00000 0.00000 -0.00001 -0.00001 -0.00621 D11 1.98552 0.00000 0.00000 -0.00002 -0.00002 1.98550 D12 -2.08784 0.00000 0.00000 -0.00002 -0.00002 -2.08786 D13 2.01024 0.00000 0.00000 0.00000 0.00000 2.01024 D14 -2.28122 0.00000 0.00000 -0.00001 -0.00001 -2.28123 D15 -0.07140 0.00000 0.00000 0.00000 0.00000 -0.07141 D16 2.91563 0.00000 0.00000 -0.00010 -0.00010 2.91553 D17 -0.19077 0.00000 0.00000 -0.00008 -0.00008 -0.19085 D18 0.62104 0.00000 0.00000 -0.00008 -0.00008 0.62096 D19 -2.48536 0.00000 0.00000 -0.00007 -0.00007 -2.48542 D20 -1.08862 0.00000 0.00000 -0.00010 -0.00010 -1.08872 D21 2.08817 0.00000 0.00000 -0.00008 -0.00008 2.08809 D22 3.12165 0.00000 0.00000 -0.00017 -0.00017 3.12148 D23 -0.00730 0.00000 0.00000 -0.00001 -0.00001 -0.00732 D24 -0.01311 0.00000 0.00000 -0.00033 -0.00033 -0.01344 D25 3.14112 0.00000 0.00000 -0.00017 -0.00017 3.14095 D26 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D27 -1.95825 0.00000 0.00000 0.00001 0.00001 -1.95824 D28 2.08198 0.00000 0.00000 -0.00001 -0.00001 2.08198 D29 -3.12368 0.00000 0.00000 0.00015 0.00015 -3.12353 D30 1.19419 0.00000 0.00000 0.00015 0.00015 1.19433 D31 -1.04877 0.00000 0.00000 0.00013 0.00013 -1.04863 D32 -1.01205 0.00000 0.00000 0.00001 0.00001 -1.01205 D33 2.18851 0.00000 0.00000 0.00000 0.00000 2.18851 D34 -2.76033 0.00000 0.00000 0.00001 0.00001 -2.76032 D35 0.44023 0.00000 0.00000 0.00001 0.00001 0.44024 D36 1.23335 0.00000 0.00000 0.00001 0.00001 1.23336 D37 -1.84926 0.00000 0.00000 0.00000 0.00000 -1.84926 D38 -3.09289 0.00000 0.00000 0.00005 0.00005 -3.09284 D39 0.08055 0.00000 0.00000 0.00006 0.00006 0.08062 D40 -3.12950 0.00000 0.00000 -0.00001 -0.00001 -3.12951 D41 0.06714 0.00000 0.00000 -0.00001 -0.00001 0.06713 D42 1.27601 0.00000 0.00000 0.00129 0.00129 1.27730 D43 -2.93644 0.00000 0.00000 0.00127 0.00127 -2.93518 D44 -0.84687 0.00000 0.00000 0.00130 0.00130 -0.84557 D45 -2.96811 0.00000 0.00000 -0.00006 -0.00006 -2.96817 D46 -0.87953 0.00000 0.00000 -0.00007 -0.00007 -0.87960 D47 1.24416 0.00000 0.00000 -0.00007 -0.00007 1.24410 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.535039D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H10O4|AP6715|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.4280594145,1.4040361719,0.2438560762|H,-0. 846763476,2.0280545867,1.0630531542|C,0.277923903,2.189783805,-0.86102 09614|H,-0.145496906,2.8650624363,-1.5659905216|C,1.49404741,1.6988113 51,-0.5765957446|H,2.4858949077,1.7924344037,-0.9531485004|C,1.0061299 253,0.8348497001,0.5851040614|H,1.3701530507,1.1699533999,1.5817617317 |C,-1.4578640109,0.4173565163,-0.2437057569|C,1.2045253552,-0.65363509 65,0.4882382362|O,-1.4674892715,-0.2735123686,-1.2315358736|O,-2.50411 32133,0.4417800763,0.6507739037|O,0.6060372545,-1.5236694553,1.0737668 058|O,2.2628748847,-0.9197329812,-0.345699287|C,2.58133802,-2.32277098 36,-0.5621134954|H,3.5394637334,-2.2703229252,-1.0890790578|H,2.664193 3223,-2.8449990291,0.3964121255|H,1.7964780084,-2.768535553,-1.1823613 468|C,-3.5948474384,-0.4881863025,0.408511199|H,-3.2536733905,-1.49766 42307,0.6616059978|H,-4.3700276908,-0.1341362185,1.0955173798|H,-3.914 0540533,-0.4350106631,-0.6374076157||Version=EM64W-G09RevD.01|State=1- A|HF=-0.2071249|RMSD=5.773e-010|RMSF=3.450e-006|ZeroPoint=0.1574744|Th ermal=0.1708845|Dipole=0.3348245,0.5791628,0.1690727|DipoleDeriv=-0.37 98404,-0.044945,0.1120786,-0.001164,-0.3047783,-0.0550628,0.1886691,-0 .0532116,-0.3385224,0.1325216,-0.0550516,-0.0491149,-0.0461397,0.19610 43,0.0760799,-0.0523701,0.1159487,0.2084982,-0.1189961,0.1428671,-0.15 79141,0.0480011,-0.2378929,0.0013282,-0.0957815,-0.0446248,-0.1263754, 0.1308125,-0.0795044,0.0741238,-0.0700858,0.2672536,-0.0577244,0.09288 96,-0.0733862,0.2212465,-0.2274808,-0.0533118,0.0559365,-0.0366186,-0. 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BARNUM Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:23:30 2018.