Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17036. 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 20-Feb-2018 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3 LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -2.4831 -0.64712 -0.17962 C 0.59357 -0.98205 0.19802 C 2.05033 -0.7167 0.16912 O 2.29663 0.32108 -0.71027 C -2.14037 0.38464 0.83365 O -1.85734 1.67211 0.41953 C 3.67014 0.78364 -0.80895 H 3.87628 1.43175 0.04884 H 4.36276 -0.06511 -0.82961 H 3.67426 1.34046 -1.75119 C -1.77081 1.97375 -0.99179 H -1.65819 3.06705 -0.98695 H -0.88166 1.49505 -1.41421 H -2.68476 1.67667 -1.51117 C -1.59305 -1.31909 -0.91404 H -1.91726 -2.10986 -1.60303 C -0.14512 -1.06984 -0.9122 H 0.30393 -0.96103 -1.90846 H -3.55669 -0.85797 -0.22962 H 0.18813 -1.10425 1.21158 O 2.93538 -1.25969 0.7826 O -2.11798 0.21491 2.02856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4862 estimate D2E/DX2 ! ! R2 R(1,15) 1.3353 estimate D2E/DX2 ! ! R3 R(1,19) 1.0952 estimate D2E/DX2 ! ! R4 R(2,3) 1.481 estimate D2E/DX2 ! ! R5 R(2,17) 1.3364 estimate D2E/DX2 ! ! R6 R(2,20) 1.0985 estimate D2E/DX2 ! ! R7 R(3,4) 1.3824 estimate D2E/DX2 ! ! R8 R(3,21) 1.206 estimate D2E/DX2 ! ! R9 R(4,7) 1.4527 estimate D2E/DX2 ! ! R10 R(5,6) 1.3817 estimate D2E/DX2 ! ! R11 R(5,22) 1.2071 estimate D2E/DX2 ! ! R12 R(6,11) 1.4458 estimate D2E/DX2 ! ! R13 R(7,8) 1.0947 estimate D2E/DX2 ! ! R14 R(7,9) 1.0957 estimate D2E/DX2 ! ! R15 R(7,10) 1.0945 estimate D2E/DX2 ! ! R16 R(11,12) 1.0991 estimate D2E/DX2 ! ! R17 R(11,13) 1.0946 estimate D2E/DX2 ! ! R18 R(11,14) 1.0924 estimate D2E/DX2 ! ! R19 R(15,16) 1.0978 estimate D2E/DX2 ! ! R20 R(15,17) 1.4692 estimate D2E/DX2 ! ! R21 R(17,18) 1.0982 estimate D2E/DX2 ! ! A1 A(5,1,15) 124.7937 estimate D2E/DX2 ! ! A2 A(5,1,19) 113.0063 estimate D2E/DX2 ! ! A3 A(15,1,19) 122.0989 estimate D2E/DX2 ! ! A4 A(3,2,17) 122.6331 estimate D2E/DX2 ! ! A5 A(3,2,20) 113.6401 estimate D2E/DX2 ! ! A6 A(17,2,20) 123.7257 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.7944 estimate D2E/DX2 ! ! A8 A(2,3,21) 129.1423 estimate D2E/DX2 ! ! A9 A(4,3,21) 122.0614 estimate D2E/DX2 ! ! A10 A(3,4,7) 116.7901 estimate D2E/DX2 ! ! A11 A(1,5,6) 119.3263 estimate D2E/DX2 ! ! A12 A(1,5,22) 125.5607 estimate D2E/DX2 ! ! A13 A(6,5,22) 115.0806 estimate D2E/DX2 ! ! A14 A(5,6,11) 119.9485 estimate D2E/DX2 ! ! A15 A(4,7,8) 108.2609 estimate D2E/DX2 ! ! A16 A(4,7,9) 110.6289 estimate D2E/DX2 ! ! A17 A(4,7,10) 102.9462 estimate D2E/DX2 ! ! A18 A(8,7,9) 110.7544 estimate D2E/DX2 ! ! A19 A(8,7,10) 111.8806 estimate D2E/DX2 ! ! A20 A(9,7,10) 112.0541 estimate D2E/DX2 ! ! A21 A(6,11,12) 102.0852 estimate D2E/DX2 ! ! A22 A(6,11,13) 109.5166 estimate D2E/DX2 ! ! A23 A(6,11,14) 110.9346 estimate D2E/DX2 ! ! A24 A(12,11,13) 110.7004 estimate D2E/DX2 ! ! A25 A(12,11,14) 110.9989 estimate D2E/DX2 ! ! A26 A(13,11,14) 112.1602 estimate D2E/DX2 ! ! A27 A(1,15,16) 120.7183 estimate D2E/DX2 ! ! A28 A(1,15,17) 124.8077 estimate D2E/DX2 ! ! A29 A(16,15,17) 114.4586 estimate D2E/DX2 ! ! A30 A(2,17,15) 123.8432 estimate D2E/DX2 ! ! A31 A(2,17,18) 121.4072 estimate D2E/DX2 ! ! A32 A(15,17,18) 114.7492 estimate D2E/DX2 ! ! D1 D(15,1,5,6) 81.0036 estimate D2E/DX2 ! ! D2 D(15,1,5,22) -101.1736 estimate D2E/DX2 ! ! D3 D(19,1,5,6) -102.6003 estimate D2E/DX2 ! ! D4 D(19,1,5,22) 75.2224 estimate D2E/DX2 ! ! D5 D(5,1,15,16) 176.4253 estimate D2E/DX2 ! ! D6 D(5,1,15,17) -5.0806 estimate D2E/DX2 ! ! D7 D(19,1,15,16) 0.3417 estimate D2E/DX2 ! ! D8 D(19,1,15,17) 178.8358 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 45.9401 estimate D2E/DX2 ! ! D10 D(17,2,3,21) -134.5546 estimate D2E/DX2 ! ! D11 D(20,2,3,4) -134.4269 estimate D2E/DX2 ! ! D12 D(20,2,3,21) 45.0784 estimate D2E/DX2 ! ! D13 D(3,2,17,15) -179.3896 estimate D2E/DX2 ! ! D14 D(3,2,17,18) 0.8426 estimate D2E/DX2 ! ! D15 D(20,2,17,15) 1.0147 estimate D2E/DX2 ! ! D16 D(20,2,17,18) -178.7531 estimate D2E/DX2 ! ! D17 D(2,3,4,7) 176.1846 estimate D2E/DX2 ! ! D18 D(21,3,4,7) -3.3626 estimate D2E/DX2 ! ! D19 D(3,4,7,8) -79.0043 estimate D2E/DX2 ! ! D20 D(3,4,7,9) 42.525 estimate D2E/DX2 ! ! D21 D(3,4,7,10) 162.4066 estimate D2E/DX2 ! ! D22 D(1,5,6,11) -5.9159 estimate D2E/DX2 ! ! D23 D(22,5,6,11) 176.0396 estimate D2E/DX2 ! ! D24 D(5,6,11,12) 173.6165 estimate D2E/DX2 ! ! D25 D(5,6,11,13) -69.0338 estimate D2E/DX2 ! ! D26 D(5,6,11,14) 55.3038 estimate D2E/DX2 ! ! D27 D(1,15,17,2) 49.8804 estimate D2E/DX2 ! ! D28 D(1,15,17,18) -130.3379 estimate D2E/DX2 ! ! D29 D(16,15,17,2) -131.5419 estimate D2E/DX2 ! ! D30 D(16,15,17,18) 48.2398 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483101 -0.647122 -0.179618 2 6 0 0.593567 -0.982047 0.198016 3 6 0 2.050328 -0.716700 0.169117 4 8 0 2.296634 0.321079 -0.710274 5 6 0 -2.140368 0.384640 0.833646 6 8 0 -1.857341 1.672112 0.419533 7 6 0 3.670142 0.783637 -0.808950 8 1 0 3.876283 1.431752 0.048836 9 1 0 4.362762 -0.065111 -0.829614 10 1 0 3.674261 1.340458 -1.751186 11 6 0 -1.770814 1.973752 -0.991794 12 1 0 -1.658190 3.067054 -0.986953 13 1 0 -0.881662 1.495050 -1.414213 14 1 0 -2.684761 1.676668 -1.511166 15 6 0 -1.593045 -1.319086 -0.914039 16 1 0 -1.917256 -2.109859 -1.603029 17 6 0 -0.145121 -1.069842 -0.912198 18 1 0 0.303931 -0.961028 -1.908457 19 1 0 -3.556692 -0.857973 -0.229615 20 1 0 0.188127 -1.104249 1.211577 21 8 0 2.935382 -1.259685 0.782599 22 8 0 -2.117977 0.214910 2.028561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.117799 0.000000 3 C 4.547355 1.481012 0.000000 4 O 4.905596 2.328855 1.382382 0.000000 5 C 1.486170 3.121900 4.383661 4.698374 0.000000 6 O 2.475763 3.619472 4.586830 4.511902 1.381730 7 C 6.348664 3.687402 2.414834 1.452660 6.051392 8 H 6.694451 4.077365 2.822131 2.074882 6.157309 9 H 6.901237 4.012932 2.601804 2.105296 6.727511 10 H 6.658334 4.322510 3.249095 2.005115 6.434660 11 C 2.834777 3.967706 4.815327 4.399399 2.448281 12 H 3.889392 4.782236 5.422767 4.822610 3.277563 13 H 2.945799 3.303270 3.999417 3.460535 2.805391 14 H 2.685831 4.553845 5.565306 5.224303 2.732004 15 C 1.335331 2.476193 3.848410 4.226259 2.501329 16 H 2.117989 3.289370 4.563235 4.946043 3.494237 17 C 2.486265 1.336392 2.472640 2.817375 3.023987 18 H 3.294688 2.126396 2.725053 2.655241 3.912103 19 H 1.095242 4.174076 5.622955 5.990211 2.163466 20 H 3.046284 1.098463 2.169034 3.189181 2.789536 21 O 5.537242 2.429592 1.206032 2.266161 5.335696 22 O 2.398431 3.483687 4.658347 5.196276 1.207117 6 7 8 9 10 6 O 0.000000 7 C 5.731634 0.000000 8 H 5.750620 1.094689 0.000000 9 H 6.577841 1.095684 1.802480 0.000000 10 H 5.951524 1.094475 1.813623 1.816302 0.000000 11 C 1.445793 5.572594 5.767701 6.465603 5.534129 12 H 1.990911 5.799724 5.863230 6.788746 5.656874 13 H 2.084688 4.646652 4.978208 5.502712 4.570983 14 H 2.100534 6.455649 6.748399 7.291494 6.372426 15 C 3.285656 5.668653 6.197402 6.086971 5.959740 16 H 4.289248 6.342074 6.988330 6.649646 6.572039 17 C 3.496215 4.242909 4.832520 4.619233 4.593596 18 H 4.126022 3.947676 4.724203 4.294261 4.084201 19 H 3.116170 7.433548 7.782640 7.981628 7.709407 20 H 3.538284 4.446467 4.624474 4.761706 5.187262 21 O 5.630048 2.692223 2.944068 2.462448 3.704963 22 O 2.186399 6.471263 6.428932 7.088551 7.007379 11 12 13 14 15 11 C 0.000000 12 H 1.099098 0.000000 13 H 1.094616 1.804645 0.000000 14 H 1.092385 1.806051 1.814814 0.000000 15 C 3.298550 4.387230 2.945437 3.243909 0.000000 16 H 4.131698 5.219875 3.755459 3.864620 1.097790 17 C 3.451475 4.405550 2.715361 3.788384 1.469221 18 H 3.709147 4.574334 2.771683 4.005941 2.171541 19 H 3.433503 4.425348 3.754434 2.971034 2.130017 20 H 4.262204 5.063812 3.846502 4.837387 2.781541 21 O 5.979286 6.553845 5.194648 6.743110 4.836193 22 O 3.512348 4.176057 3.875555 3.871388 3.359701 16 17 18 19 20 16 H 0.000000 17 C 2.167797 0.000000 18 H 2.519280 1.098190 0.000000 19 H 2.478152 3.485631 4.211121 0.000000 20 H 3.655940 2.150037 3.125466 4.020119 0.000000 21 O 5.473766 3.521062 3.775647 6.582779 2.784886 22 O 4.316629 3.767069 4.769547 2.884500 2.779525 21 22 21 O 0.000000 22 O 5.409555 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 2.367287 -0.800025 0.657899 2 6 0 -0.677348 -0.975097 0.009657 3 6 0 -2.086353 -0.590986 -0.236434 4 8 0 -2.285091 0.695413 0.229034 5 6 0 2.252220 -0.133640 -0.665504 6 8 0 2.092184 1.237665 -0.721064 7 6 0 -3.594149 1.280794 -0.003165 8 1 0 -3.636383 1.625808 -1.041204 9 1 0 -4.385007 0.548866 0.195200 10 1 0 -3.618960 2.114768 0.705175 11 6 0 1.909956 1.993054 0.498156 12 1 0 1.934059 3.029303 0.132609 13 1 0 0.932481 1.758168 0.931234 14 1 0 2.726803 1.806065 1.198942 15 6 0 1.335457 -1.113943 1.445231 16 1 0 1.492744 -1.658782 2.385206 17 6 0 -0.063888 -0.755847 1.176507 18 1 0 -0.588612 -0.287221 2.019759 19 1 0 3.397028 -1.074036 0.911093 20 1 0 -0.195714 -1.458261 -0.851274 21 8 0 -2.969375 -1.227462 -0.755745 22 8 0 2.322590 -0.684433 -1.737328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4745503 0.5069518 0.4746012 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.473523809626 -1.511828738808 1.243248088343 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.473523809626 -1.511828738808 1.243248088343 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.473523809626 -1.511828738808 1.243248088343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.473523809626 -1.511828738808 1.243248088343 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.280002103757 -1.842665967929 0.018248984648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.280002103757 -1.842665967929 0.018248984648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.280002103757 -1.842665967929 0.018248984648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.280002103757 -1.842665967929 0.018248984648 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.942635680520 -1.116802408271 -0.446795891562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.942635680520 -1.116802408271 -0.446795891562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.942635680520 -1.116802408271 -0.446795891562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.942635680520 -1.116802408271 -0.446795891562 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -4.318195519451 1.314139592772 0.432812458352 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 -4.318195519451 1.314139592772 0.432812458352 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 -4.318195519451 1.314139592772 0.432812458352 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -4.318195519451 1.314139592772 0.432812458352 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.256079070887 -0.252543599977 -1.257619601347 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.256079070887 -0.252543599977 -1.257619601347 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.256079070887 -0.252543599977 -1.257619601347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.256079070887 -0.252543599977 -1.257619601347 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 3.953655446464 2.338848804671 -1.362614150694 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 3.953655446464 2.338848804671 -1.362614150694 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 3.953655446464 2.338848804671 -1.362614150694 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 3.953655446464 2.338848804671 -1.362614150694 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -6.791957307174 2.420349020278 -0.005980965286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -6.791957307174 2.420349020278 -0.005980965286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -6.791957307174 2.420349020278 -0.005980965286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -6.791957307174 2.420349020278 -0.005980965286 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 -6.871768903421 3.072331152041 -1.967590892759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 -6.871768903421 3.072331152041 -1.967590892759 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -8.286462475431 1.037206920757 0.368874232069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -8.286462475431 1.037206920757 0.368874232069 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -6.838842948648 3.996333264075 1.332587556249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -6.838842948648 3.996333264075 1.332587556249 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 3.609293399399 3.766326806847 0.941378197924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 3.609293399399 3.766326806847 0.941378197924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 3.609293399399 3.766326806847 0.941378197924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 3.609293399399 3.766326806847 0.941378197924 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.654841204288 5.724553117483 0.250594814094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 3.654841204288 5.724553117483 0.250594814094 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 1.762134468991 3.322456175518 1.759777860080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 1.762134468991 3.322456175518 1.759777860080 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 5.152910596918 3.412968327251 2.265672100310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 5.152910596918 3.412968327251 2.265672100310 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 2.523647616278 -2.105046375558 2.731090606390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 2.523647616278 -2.105046375558 2.731090606390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 2.523647616278 -2.105046375558 2.731090606390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 2.523647616278 -2.105046375558 2.731090606390 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 2.820876759998 -3.134643935927 4.507385540975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 2.820876759998 -3.134643935927 4.507385540975 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 -0.120730256179 -1.428344108472 2.223276113783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 52 SP 3 bf 151 - 154 -0.120730256179 -1.428344108472 2.223276113783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 53 SP 1 bf 155 - 158 -0.120730256179 -1.428344108472 2.223276113783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 -0.120730256179 -1.428344108472 2.223276113783 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -1.112314631393 -0.542768981178 3.816792164570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -1.112314631393 -0.542768981178 3.816792164570 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 6.419452085588 -2.029634181595 1.721715522383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 6.419452085588 -2.029634181595 1.721715522383 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.369845487467 -2.755714414194 -1.608674088566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.369845487467 -2.755714414194 -1.608674088566 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -5.611306247431 -2.319567481086 -1.428150369403 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -5.611306247431 -2.319567481086 -1.428150369403 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -5.611306247431 -2.319567481086 -1.428150369403 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -5.611306247431 -2.319567481086 -1.428150369403 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 4.389059825319 -1.293390317969 -3.283073939100 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 4.389059825319 -1.293390317969 -3.283073939100 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 4.389059825319 -1.293390317969 -3.283073939100 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 4.389059825319 -1.293390317969 -3.283073939100 0.8000000000D+00 0.1000000000D+01 There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 687.0296575125 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.82D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.712761268 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18811 -19.18587 -19.14274 -19.13703 -10.32212 Alpha occ. eigenvalues -- -10.32053 -10.24684 -10.24258 -10.22790 -10.22590 Alpha occ. eigenvalues -- -10.22445 -10.21775 -1.09406 -1.09089 -1.01363 Alpha occ. eigenvalues -- -1.01234 -0.84486 -0.78684 -0.72658 -0.71829 Alpha occ. eigenvalues -- -0.67384 -0.61165 -0.56256 -0.55119 -0.52689 Alpha occ. eigenvalues -- -0.50846 -0.49386 -0.47587 -0.47034 -0.46569 Alpha occ. eigenvalues -- -0.46150 -0.43775 -0.43180 -0.41557 -0.40331 Alpha occ. eigenvalues -- -0.39388 -0.37946 -0.35820 -0.35068 -0.32346 Alpha occ. eigenvalues -- -0.30084 -0.29301 -0.28295 -0.27709 -0.26010 Alpha virt. eigenvalues -- -0.06172 -0.00566 0.00606 0.04592 0.09687 Alpha virt. eigenvalues -- 0.10933 0.11177 0.11687 0.12780 0.12932 Alpha virt. eigenvalues -- 0.14158 0.15306 0.16114 0.16808 0.16991 Alpha virt. eigenvalues -- 0.17876 0.20406 0.26206 0.29718 0.30198 Alpha virt. eigenvalues -- 0.32454 0.34373 0.36997 0.41640 0.43406 Alpha virt. eigenvalues -- 0.45419 0.47765 0.49180 0.50460 0.51274 Alpha virt. eigenvalues -- 0.52619 0.54509 0.55680 0.56804 0.57916 Alpha virt. eigenvalues -- 0.58826 0.61026 0.61918 0.63054 0.66110 Alpha virt. eigenvalues -- 0.66551 0.67681 0.69391 0.70436 0.73289 Alpha virt. eigenvalues -- 0.76255 0.78891 0.80395 0.82358 0.83366 Alpha virt. eigenvalues -- 0.84021 0.84497 0.84767 0.85721 0.86723 Alpha virt. eigenvalues -- 0.88359 0.89062 0.90354 0.90909 0.91613 Alpha virt. eigenvalues -- 0.94074 0.96301 0.97840 0.99488 1.00545 Alpha virt. eigenvalues -- 1.01333 1.03895 1.08353 1.09402 1.09621 Alpha virt. eigenvalues -- 1.10781 1.14053 1.16862 1.18058 1.21335 Alpha virt. eigenvalues -- 1.24650 1.25892 1.31952 1.39218 1.41933 Alpha virt. eigenvalues -- 1.42258 1.43613 1.47012 1.48916 1.51793 Alpha virt. eigenvalues -- 1.51923 1.55080 1.59704 1.62220 1.64761 Alpha virt. eigenvalues -- 1.65956 1.69534 1.71153 1.74519 1.76449 Alpha virt. eigenvalues -- 1.79777 1.81585 1.82851 1.83829 1.84282 Alpha virt. eigenvalues -- 1.87131 1.88598 1.91720 1.94281 1.97872 Alpha virt. eigenvalues -- 2.00000 2.00215 2.02769 2.07499 2.08210 Alpha virt. eigenvalues -- 2.09755 2.10957 2.11729 2.13931 2.17189 Alpha virt. eigenvalues -- 2.18275 2.23020 2.24491 2.26319 2.27327 Alpha virt. eigenvalues -- 2.28790 2.32171 2.35336 2.41258 2.46332 Alpha virt. eigenvalues -- 2.48784 2.55203 2.56889 2.61911 2.64924 Alpha virt. eigenvalues -- 2.67695 2.67884 2.69700 2.76105 2.76988 Alpha virt. eigenvalues -- 2.83504 2.88663 2.95266 2.99879 3.02173 Alpha virt. eigenvalues -- 3.06968 3.13113 3.18488 3.94339 3.97264 Alpha virt. eigenvalues -- 4.07509 4.10678 4.13968 4.18636 4.25405 Alpha virt. eigenvalues -- 4.26697 4.28944 4.31857 4.52071 4.59180 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18811 -19.18587 -19.14274 -19.13703 -10.32212 1 1 C 1S 0.00001 0.00003 0.00000 0.00002 0.00131 2 2S 0.00002 0.00019 0.00000 0.00013 -0.00026 3 2PX 0.00001 -0.00001 0.00000 0.00000 0.00003 4 2PY 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 5 2PZ 0.00000 -0.00002 0.00002 -0.00004 0.00025 6 3S -0.00055 -0.00180 0.00012 -0.00181 0.00596 7 3PX 0.00025 0.00037 -0.00006 0.00047 -0.00026 8 3PY 0.00008 -0.00017 0.00006 -0.00087 0.00229 9 3PZ -0.00028 0.00102 -0.00017 0.00050 -0.00420 10 4XX 0.00000 0.00004 -0.00001 0.00002 -0.00009 11 4YY 0.00001 0.00003 0.00000 0.00002 -0.00022 12 4ZZ 0.00001 -0.00005 -0.00001 0.00002 -0.00041 13 4XY 0.00000 0.00000 0.00001 0.00002 -0.00003 14 4XZ 0.00001 -0.00002 0.00000 0.00002 0.00006 15 4YZ 0.00000 0.00003 0.00000 0.00001 0.00011 16 2 C 1S 0.00002 -0.00001 0.00002 -0.00002 -0.00005 17 2S 0.00014 -0.00004 0.00008 -0.00004 -0.00004 18 2PX -0.00001 0.00000 0.00002 -0.00005 -0.00019 19 2PY 0.00001 -0.00002 0.00001 0.00001 -0.00010 20 2PZ 0.00001 0.00002 0.00001 0.00005 -0.00001 21 3S 0.00067 0.00052 -0.00167 0.00042 -0.00027 22 3PX 0.00044 0.00000 -0.00005 0.00062 0.00110 23 3PY 0.00043 0.00011 -0.00084 -0.00011 0.00048 24 3PZ 0.00074 0.00001 -0.00065 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0.000000 -0.000053 -0.000011 10 H -0.000005 0.000000 -0.000001 0.000000 -0.000094 -0.000013 11 C 0.364696 0.363485 -0.001994 -0.000049 -0.002534 -0.000163 12 H -0.029699 -0.028154 0.000250 -0.000002 0.000042 -0.000011 13 H 0.562950 -0.038106 -0.002009 0.000104 0.004965 0.000687 14 H -0.038106 0.577508 0.000940 0.000069 0.000030 -0.000018 15 C -0.002009 0.000940 4.850989 0.361211 0.392078 -0.043780 16 H 0.000104 0.000069 0.361211 0.565288 -0.044332 -0.000972 17 C 0.004965 0.000030 0.392078 -0.044332 4.946240 0.364584 18 H 0.000687 -0.000018 -0.043780 -0.000972 0.364584 0.553477 19 H -0.000032 0.000214 -0.025716 -0.006652 0.004774 -0.000157 20 H 0.000172 -0.000010 -0.007614 0.000075 -0.041154 0.004232 21 O 0.000002 0.000000 -0.000081 0.000001 0.000951 0.000072 22 O -0.000023 -0.000119 -0.000514 -0.000093 -0.001498 -0.000015 19 20 21 22 1 C 0.353718 0.001475 0.000001 -0.073010 2 C 0.000135 0.357987 -0.054280 -0.002989 3 C 0.000002 -0.030041 0.552048 0.000080 4 O 0.000000 0.002624 -0.085808 0.000000 5 C -0.037928 0.002365 0.000001 0.577174 6 O 0.002167 -0.000398 0.000000 -0.088625 7 C 0.000000 -0.000175 0.001670 0.000000 8 H 0.000000 0.000014 0.001951 0.000000 9 H 0.000000 -0.000009 0.012462 0.000000 10 H 0.000000 0.000003 0.000592 0.000000 11 C -0.000288 -0.000075 0.000000 0.003935 12 H 0.000009 0.000001 0.000000 -0.000107 13 H -0.000032 0.000172 0.000002 -0.000023 14 H 0.000214 -0.000010 0.000000 -0.000119 15 C -0.025716 -0.007614 -0.000081 -0.000514 16 H -0.006652 0.000075 0.000001 -0.000093 17 C 0.004774 -0.041154 0.000951 -0.001498 18 H -0.000157 0.004232 0.000072 -0.000015 19 H 0.529674 -0.000020 0.000000 0.000133 20 H -0.000020 0.501723 -0.000018 0.007026 21 O 0.000000 -0.000018 8.031595 0.000000 22 O 0.000133 0.007026 0.000000 8.013939 Mulliken charges: 1 1 C -0.206032 2 C -0.163139 3 C 0.572421 4 O -0.465989 5 C 0.564177 6 O -0.434568 7 C -0.217352 8 H 0.170660 9 H 0.179559 10 H 0.163150 11 C -0.222844 12 H 0.175265 13 H 0.171632 14 H 0.156348 15 C -0.110311 16 H 0.158324 17 C -0.142784 18 H 0.166152 19 H 0.179966 20 H 0.201817 21 O -0.461160 22 O -0.435291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026066 2 C 0.038678 3 C 0.572421 4 O -0.465989 5 C 0.564177 6 O -0.434568 7 C 0.296017 11 C 0.280401 15 C 0.048013 17 C 0.023367 21 O -0.461160 22 O -0.435291 Electronic spatial extent (au): = 2506.9150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3953 Y= 2.4008 Z= 4.9599 Tot= 5.5245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1728 YY= -67.7697 ZZ= -71.4471 XY= -6.2806 XZ= 6.6026 YZ= -2.7700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6237 YY= 1.0268 ZZ= -2.6506 XY= -6.2806 XZ= 6.6026 YZ= -2.7700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5459 YYY= 21.6442 ZZZ= 6.5089 XYY= 4.0910 XXY= 33.2409 XXZ= 28.3527 XZZ= -12.2474 YZZ= 1.1430 YYZ= 4.3918 XYZ= 2.1944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2026.4825 YYYY= -575.2865 ZZZZ= -402.5842 XXXY= -98.5734 XXXZ= 5.3204 YYYX= 7.0314 YYYZ= 5.1575 ZZZX= 14.6595 ZZZY= -10.5843 XXYY= -453.9503 XXZZ= -454.7355 YYZZ= -164.5718 XXYZ= -25.1413 YYXZ= 2.9477 ZZXY= -3.8530 N-N= 6.870296575125D+02 E-N=-2.802954196582D+03 KE= 6.061430855797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.188115 29.025891 2 O -19.185869 29.025578 3 O -19.142738 29.026340 4 O -19.137033 29.026600 5 O -10.322115 15.887706 6 O -10.320529 15.887233 7 O -10.246837 15.884559 8 O -10.242577 15.884607 9 O -10.227896 15.878676 10 O -10.225905 15.880581 11 O -10.224446 15.882201 12 O -10.217749 15.880360 13 O -1.094056 2.480208 14 O -1.090895 2.494337 15 O -1.013627 2.806786 16 O -1.012336 2.749769 17 O -0.844864 1.569887 18 O -0.786843 1.658646 19 O -0.726576 1.694368 20 O -0.718290 1.664708 21 O -0.673841 1.578742 22 O -0.611649 1.673747 23 O -0.562559 1.724044 24 O -0.551190 1.603791 25 O -0.526895 1.285230 26 O -0.508456 1.565186 27 O -0.493863 1.290807 28 O -0.475873 1.365002 29 O -0.470343 1.611424 30 O -0.465686 1.916628 31 O -0.461502 1.727182 32 O -0.437751 1.441623 33 O -0.431803 1.465023 34 O -0.415573 1.726419 35 O -0.403312 1.530181 36 O -0.393879 1.561409 37 O -0.379463 1.532539 38 O -0.358195 2.102055 39 O -0.350683 2.043184 40 O -0.323462 1.333991 41 O -0.300836 2.266440 42 O -0.293009 2.298331 43 O -0.282952 1.956190 44 O -0.277093 2.376361 45 O -0.260105 1.806971 46 V -0.061723 1.552397 47 V -0.005656 1.926448 48 V 0.006059 1.787613 49 V 0.045919 1.783836 50 V 0.096871 1.270203 51 V 0.109329 1.088309 52 V 0.111771 1.246043 53 V 0.116870 1.305910 54 V 0.127803 1.807389 55 V 0.129317 1.631051 56 V 0.141584 1.317737 57 V 0.153057 1.049735 58 V 0.161139 1.221314 59 V 0.168082 1.249701 60 V 0.169914 1.117636 61 V 0.178760 1.273094 62 V 0.204061 2.172571 63 V 0.262062 2.586221 64 V 0.297181 1.447006 65 V 0.301980 2.624079 66 V 0.324538 1.714038 67 V 0.343731 2.064094 68 V 0.369969 2.095518 69 V 0.416399 2.001425 70 V 0.434058 2.046482 71 V 0.454194 1.786720 72 V 0.477652 2.141549 73 V 0.491805 2.200400 74 V 0.504596 1.991745 75 V 0.512740 2.045595 76 V 0.526192 1.947108 77 V 0.545088 2.036986 78 V 0.556803 2.157743 79 V 0.568036 1.956496 80 V 0.579158 2.112146 81 V 0.588261 2.032260 82 V 0.610262 2.120159 83 V 0.619177 2.282929 84 V 0.630544 2.391610 85 V 0.661102 2.638225 86 V 0.665512 2.577707 87 V 0.676812 2.661999 88 V 0.693914 2.526343 89 V 0.704355 2.479519 90 V 0.732894 2.506621 91 V 0.762555 2.253298 92 V 0.788912 2.315920 93 V 0.803949 2.620036 94 V 0.823583 2.745985 95 V 0.833664 2.688503 96 V 0.840213 2.624409 97 V 0.844971 2.630205 98 V 0.847671 2.624355 99 V 0.857212 2.595698 100 V 0.867231 2.615138 101 V 0.883586 2.567550 102 V 0.890623 2.635405 103 V 0.903535 2.554447 104 V 0.909091 2.537851 105 V 0.916134 2.796409 106 V 0.940742 2.561154 107 V 0.963008 2.666777 108 V 0.978401 2.703370 109 V 0.994885 2.581984 110 V 1.005446 2.646806 111 V 1.013334 2.849190 112 V 1.038947 3.235837 113 V 1.083530 3.120227 114 V 1.094019 2.707591 115 V 1.096212 2.722695 116 V 1.107811 2.968604 117 V 1.140534 2.618777 118 V 1.168622 2.916602 119 V 1.180580 2.730434 120 V 1.213354 2.607024 121 V 1.246496 2.612174 122 V 1.258920 2.549896 123 V 1.319525 2.791119 124 V 1.392185 2.719273 125 V 1.419334 2.733306 126 V 1.422576 2.666515 127 V 1.436126 2.771207 128 V 1.470123 2.722241 129 V 1.489158 2.645004 130 V 1.517931 2.806784 131 V 1.519227 2.713286 132 V 1.550804 2.817253 133 V 1.597044 3.091346 134 V 1.622201 2.852772 135 V 1.647614 2.900862 136 V 1.659562 3.023827 137 V 1.695343 3.010297 138 V 1.711528 3.031080 139 V 1.745186 3.148354 140 V 1.764488 3.000917 141 V 1.797771 2.939791 142 V 1.815849 3.071319 143 V 1.828507 3.163424 144 V 1.838294 3.004052 145 V 1.842822 3.314672 146 V 1.871311 3.150950 147 V 1.885976 3.240237 148 V 1.917200 3.377204 149 V 1.942811 3.292059 150 V 1.978716 3.493213 151 V 2.000003 3.533933 152 V 2.002146 3.761971 153 V 2.027691 3.761165 154 V 2.074987 3.510047 155 V 2.082100 3.609950 156 V 2.097552 3.439403 157 V 2.109573 3.520848 158 V 2.117287 3.491532 159 V 2.139311 3.472537 160 V 2.171889 3.647379 161 V 2.182750 3.605166 162 V 2.230201 3.606268 163 V 2.244908 3.634945 164 V 2.263187 3.662133 165 V 2.273273 3.625311 166 V 2.287902 3.641349 167 V 2.321707 3.706280 168 V 2.353356 3.862201 169 V 2.412579 3.861222 170 V 2.463317 3.894951 171 V 2.487835 3.859348 172 V 2.552031 4.119419 173 V 2.568887 4.083889 174 V 2.619110 4.335432 175 V 2.649237 4.317680 176 V 2.676951 4.350875 177 V 2.678839 4.471244 178 V 2.696998 4.284746 179 V 2.761053 4.562530 180 V 2.769876 4.765481 181 V 2.835036 4.740250 182 V 2.886628 4.680966 183 V 2.952660 4.920878 184 V 2.998795 4.915815 185 V 3.021728 5.135600 186 V 3.069680 5.032392 187 V 3.131132 4.851657 188 V 3.184878 4.997562 189 V 3.943389 10.610937 190 V 3.972637 10.575359 191 V 4.075088 10.493084 192 V 4.106775 10.577097 193 V 4.139682 10.335024 194 V 4.186362 10.697638 195 V 4.254052 10.364541 196 V 4.266974 10.442602 197 V 4.289442 10.435359 198 V 4.318573 10.238724 199 V 4.520711 10.459000 200 V 4.591805 10.528980 Total kinetic energy from orbitals= 6.061430855797D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011967477 -0.003180035 0.002239445 2 6 0.005055307 -0.001895283 0.015325453 3 6 0.011406927 0.023666116 -0.021895067 4 8 0.001405121 -0.007437309 0.005616959 5 6 0.012343606 0.035010354 0.007508110 6 8 -0.004115402 -0.016951133 -0.008561801 7 6 -0.013273367 -0.006375115 -0.001814168 8 1 0.003269189 -0.000102912 -0.002037364 9 1 -0.000735798 0.003215673 0.000106657 10 1 0.005255422 0.000551628 0.003593061 11 6 0.002012116 0.007116658 0.015251026 12 1 -0.000546139 -0.005107029 -0.006597860 13 1 -0.002251651 0.001873077 -0.003227561 14 1 0.001170457 0.000451144 -0.003277330 15 6 0.002885598 -0.007323086 -0.006910394 16 1 -0.003238188 0.006039167 0.002454173 17 6 -0.006016351 0.000349133 -0.004822233 18 1 0.002043989 -0.002219555 0.007172936 19 1 0.004984078 -0.003413340 -0.000891267 20 1 -0.001043985 -0.003464020 -0.009307336 21 8 -0.003168341 -0.006447986 0.009446511 22 8 -0.005475112 -0.014356147 0.000628047 ------------------------------------------------------------------- Cartesian Forces: Max 0.035010354 RMS 0.008673529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018390514 RMS 0.005340444 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00949 0.00995 0.01017 0.01086 0.01173 Eigenvalues --- 0.01237 0.01285 0.01925 0.01933 0.02037 Eigenvalues --- 0.02066 0.02106 0.02110 0.02930 0.02944 Eigenvalues --- 0.10099 0.10269 0.10902 0.10994 0.15983 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22005 0.24993 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33782 Eigenvalues --- 0.33853 0.33873 0.33883 0.33928 0.34164 Eigenvalues --- 0.34214 0.34276 0.34285 0.34301 0.34454 Eigenvalues --- 0.34538 0.35834 0.37899 0.38801 0.48669 Eigenvalues --- 0.48787 0.58021 0.58264 1.01327 1.01850 RFO step: Lambda=-1.13748380D-02 EMin= 9.48885600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21052269 RMS(Int)= 0.00800849 Iteration 2 RMS(Cart)= 0.01656944 RMS(Int)= 0.00052566 Iteration 3 RMS(Cart)= 0.00012363 RMS(Int)= 0.00052392 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80846 0.00748 0.00000 0.02136 0.02136 2.82981 R2 2.52341 0.00498 0.00000 0.00838 0.00838 2.53179 R3 2.06971 -0.00419 0.00000 -0.01185 -0.01185 2.05786 R4 2.79871 0.00549 0.00000 0.01544 0.01544 2.81414 R5 2.52541 0.00383 0.00000 0.00647 0.00647 2.53188 R6 2.07579 -0.00782 0.00000 -0.02234 -0.02234 2.05345 R7 2.61232 -0.01182 0.00000 -0.02373 -0.02373 2.58859 R8 2.27907 0.00538 0.00000 0.00523 0.00523 2.28430 R9 2.74513 -0.00604 0.00000 -0.01547 -0.01547 2.72966 R10 2.61109 -0.01060 0.00000 -0.02123 -0.02123 2.58986 R11 2.28112 0.00254 0.00000 0.00248 0.00248 2.28360 R12 2.73215 -0.00117 0.00000 -0.00293 -0.00293 2.72922 R13 2.06866 -0.00104 0.00000 -0.00294 -0.00294 2.06572 R14 2.07054 -0.00296 0.00000 -0.00838 -0.00838 2.06216 R15 2.06826 -0.00279 0.00000 -0.00788 -0.00788 2.06038 R16 2.07699 -0.00517 0.00000 -0.01479 -0.01479 2.06220 R17 2.06852 -0.00140 0.00000 -0.00396 -0.00396 2.06456 R18 2.06431 0.00046 0.00000 0.00128 0.00128 2.06559 R19 2.07452 -0.00493 0.00000 -0.01407 -0.01407 2.06045 R20 2.77643 0.00411 0.00000 0.01112 0.01112 2.78755 R21 2.07528 -0.00589 0.00000 -0.01682 -0.01682 2.05846 A1 2.17806 0.00329 0.00000 0.01383 0.01364 2.19170 A2 1.97233 0.00232 0.00000 0.01552 0.01531 1.98765 A3 2.13103 -0.00567 0.00000 -0.03134 -0.03149 2.09953 A4 2.14035 0.00122 0.00000 0.00522 0.00499 2.14534 A5 1.98339 0.00460 0.00000 0.02772 0.02747 2.01086 A6 2.15942 -0.00583 0.00000 -0.03317 -0.03339 2.12604 A7 1.89882 0.00913 0.00000 0.03502 0.03486 1.93368 A8 2.25396 -0.01609 0.00000 -0.06150 -0.06165 2.19231 A9 2.13037 0.00696 0.00000 0.02673 0.02655 2.15692 A10 2.03837 -0.00803 0.00000 -0.03071 -0.03071 2.00766 A11 2.08264 -0.00248 0.00000 -0.01024 -0.01124 2.07140 A12 2.19145 -0.01598 0.00000 -0.06190 -0.06275 2.12870 A13 2.00854 0.01839 0.00000 0.06959 0.06845 2.07699 A14 2.09350 0.00570 0.00000 0.02179 0.02179 2.11529 A15 1.88951 0.00413 0.00000 0.02314 0.02279 1.91230 A16 1.93084 0.00000 0.00000 -0.00069 -0.00089 1.92995 A17 1.79675 0.00817 0.00000 0.04912 0.04867 1.84542 A18 1.93303 -0.00340 0.00000 -0.02266 -0.02279 1.91024 A19 1.95268 -0.00459 0.00000 -0.02539 -0.02603 1.92665 A20 1.95571 -0.00320 0.00000 -0.01691 -0.01721 1.93851 A21 1.78172 0.00935 0.00000 0.05651 0.05580 1.83752 A22 1.91143 0.00398 0.00000 0.02224 0.02175 1.93318 A23 1.93617 0.00248 0.00000 0.01325 0.01284 1.94901 A24 1.93209 -0.00459 0.00000 -0.02426 -0.02508 1.90701 A25 1.93730 -0.00474 0.00000 -0.02593 -0.02656 1.91074 A26 1.95756 -0.00509 0.00000 -0.03319 -0.03342 1.92414 A27 2.10693 -0.00696 0.00000 -0.03734 -0.03735 2.06958 A28 2.17831 0.00430 0.00000 0.01861 0.01861 2.19691 A29 1.99768 0.00266 0.00000 0.01883 0.01883 2.01651 A30 2.16147 0.00475 0.00000 0.02050 0.02046 2.18193 A31 2.11896 -0.00707 0.00000 -0.03771 -0.03775 2.08121 A32 2.00275 0.00233 0.00000 0.01715 0.01710 2.01985 D1 1.41378 0.00154 0.00000 0.06067 0.05986 1.47364 D2 -1.76581 -0.00026 0.00000 -0.02318 -0.02190 -1.78772 D3 -1.79071 0.00027 0.00000 0.02412 0.02284 -1.76787 D4 1.31288 -0.00152 0.00000 -0.05973 -0.05892 1.25396 D5 3.07920 0.00017 0.00000 -0.00151 -0.00124 3.07796 D6 -0.08867 0.00040 0.00000 0.00374 0.00392 -0.08475 D7 0.00596 0.00124 0.00000 0.03643 0.03624 0.04220 D8 3.12127 0.00147 0.00000 0.04167 0.04140 -3.12051 D9 0.80181 -0.00210 0.00000 -0.10448 -0.10378 0.69803 D10 -2.34842 -0.00123 0.00000 -0.07020 -0.07019 -2.41861 D11 -2.34619 -0.00337 0.00000 -0.14345 -0.14345 -2.48965 D12 0.78677 -0.00250 0.00000 -0.10917 -0.10987 0.67690 D13 -3.13094 -0.00117 0.00000 -0.03538 -0.03491 3.11733 D14 0.01471 -0.00058 0.00000 -0.01692 -0.01672 -0.00201 D15 0.01771 0.00019 0.00000 0.00730 0.00710 0.02481 D16 -3.11983 0.00077 0.00000 0.02576 0.02529 -3.09454 D17 3.07500 0.00253 0.00000 0.08735 0.08806 -3.12012 D18 -0.05869 0.00187 0.00000 0.05651 0.05581 -0.00288 D19 -1.37889 0.00128 0.00000 0.03177 0.03220 -1.34668 D20 0.74220 -0.00026 0.00000 0.01827 0.01813 0.76033 D21 2.83453 0.00061 0.00000 0.02593 0.02564 2.86017 D22 -0.10325 -0.00057 0.00000 -0.02010 -0.02215 -0.12540 D23 3.07247 0.00173 0.00000 0.05783 0.05988 3.13235 D24 3.03018 -0.00050 0.00000 -0.01680 -0.01697 3.01321 D25 -1.20487 0.00071 0.00000 -0.00627 -0.00575 -1.21062 D26 0.96523 -0.00125 0.00000 -0.02372 -0.02406 0.94118 D27 0.87058 -0.00153 0.00000 -0.07006 -0.06997 0.80061 D28 -2.27483 -0.00210 0.00000 -0.08753 -0.08770 -2.36253 D29 -2.29584 -0.00144 0.00000 -0.06587 -0.06570 -2.36154 D30 0.84194 -0.00202 0.00000 -0.08334 -0.08344 0.75851 Item Value Threshold Converged? Maximum Force 0.018391 0.000450 NO RMS Force 0.005340 0.000300 NO Maximum Displacement 0.654678 0.001800 NO RMS Displacement 0.213966 0.001200 NO Predicted change in Energy=-6.491039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475297 -0.671817 -0.223121 2 6 0 0.635338 -0.839576 0.217783 3 6 0 2.100964 -0.575835 0.211226 4 8 0 2.432392 0.303132 -0.785765 5 6 0 -2.232316 0.345313 0.848716 6 8 0 -2.076195 1.657885 0.486726 7 6 0 3.841363 0.602876 -0.892824 8 1 0 4.126912 1.305889 -0.105948 9 1 0 4.435394 -0.307758 -0.799568 10 1 0 3.973066 1.057904 -1.874847 11 6 0 -1.988959 2.045691 -0.901736 12 1 0 -2.004631 3.136840 -0.897138 13 1 0 -1.050549 1.700548 -1.342037 14 1 0 -2.838040 1.671424 -1.479463 15 6 0 -1.528167 -1.278905 -0.950695 16 1 0 -1.829931 -2.048001 -1.662228 17 6 0 -0.082777 -0.988106 -0.903533 18 1 0 0.416192 -0.912909 -1.868895 19 1 0 -3.517523 -0.973231 -0.316815 20 1 0 0.189093 -0.949030 1.202502 21 8 0 2.909845 -1.078191 0.955902 22 8 0 -2.291084 0.064267 2.022538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146203 0.000000 3 C 4.597830 1.489181 0.000000 4 O 5.035127 2.354207 1.369824 0.000000 5 C 1.497473 3.166304 4.475737 4.942956 0.000000 6 O 2.467929 3.696221 4.744899 4.876674 1.370495 7 C 6.478699 3.686829 2.374294 1.444474 6.323676 8 H 6.893055 4.110828 2.783155 2.083044 6.501836 9 H 6.944241 3.969667 2.557954 2.094133 6.899398 10 H 6.877610 4.372637 3.244313 2.032106 6.814128 11 C 2.842867 4.057711 4.983829 4.753767 2.452466 12 H 3.896369 4.901466 5.645205 5.265878 3.300374 13 H 2.984962 3.424542 4.186477 3.793823 2.834191 14 H 2.683423 4.609785 5.683517 5.489162 2.746978 15 C 1.339767 2.497820 3.874914 4.268029 2.524240 16 H 2.093182 3.327505 4.596633 4.946050 3.492091 17 C 2.507420 1.339814 2.486238 2.829707 3.077158 18 H 3.335777 2.099435 2.697958 2.591716 3.997890 19 H 1.088973 4.189262 5.657221 6.103319 2.179169 20 H 3.034506 1.086640 2.185670 3.248616 2.768341 21 O 5.527657 2.403152 1.208798 2.273636 5.336635 22 O 2.370388 3.554999 4.793815 5.500441 1.208428 6 7 8 9 10 6 O 0.000000 7 C 6.167146 0.000000 8 H 6.241289 1.093132 0.000000 9 H 6.922361 1.091249 1.783291 0.000000 10 H 6.521546 1.090305 1.792810 1.798612 0.000000 11 C 1.444241 6.006200 6.211638 6.842621 6.121144 12 H 2.026699 6.371548 6.447804 7.304018 6.403963 13 H 2.097176 5.033635 5.337581 5.867123 5.092503 14 H 2.108671 6.789725 7.108496 7.568504 6.850102 15 C 3.315305 5.690018 6.274925 6.044007 6.048000 16 H 4.290948 6.307354 7.011032 6.559491 6.585335 17 C 3.592744 4.234408 4.860045 4.570289 4.645371 18 H 4.286015 3.870674 4.669099 4.202815 4.066386 19 H 3.105781 7.547787 7.979739 7.995298 7.915927 20 H 3.527020 4.487524 4.722617 4.738204 5.274117 21 O 5.706735 2.666740 2.879691 2.450009 3.702227 22 O 2.223626 6.811485 6.874791 7.303984 7.444226 11 12 13 14 15 11 C 0.000000 12 H 1.091271 0.000000 13 H 1.092520 1.780769 0.000000 14 H 1.093062 1.783569 1.793002 0.000000 15 C 3.356735 4.441699 3.042764 3.271056 0.000000 16 H 4.166768 5.243897 3.842080 3.857954 1.090343 17 C 3.582940 4.550686 2.890975 3.872502 1.475108 18 H 3.933632 4.817173 3.042872 4.173783 2.181187 19 H 3.434026 4.417952 3.779700 2.967768 2.110160 20 H 4.259117 5.090702 3.877068 4.819051 2.773817 21 O 6.099814 6.734413 5.355991 6.821259 4.834392 22 O 3.545236 4.248208 3.941664 3.891803 3.350562 16 17 18 19 20 16 H 0.000000 17 C 2.179804 0.000000 18 H 2.525117 1.089288 0.000000 19 H 2.411064 3.484529 4.229267 0.000000 20 H 3.672993 2.123870 3.079994 4.005985 0.000000 21 O 5.500965 3.524401 3.771618 6.553005 2.734955 22 O 4.272217 3.813922 4.840193 2.837803 2.801876 21 22 21 O 0.000000 22 O 5.430707 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 2.332623 -0.690405 0.840004 2 6 0 -0.714643 -0.851791 0.074031 3 6 0 -2.130734 -0.525608 -0.251473 4 8 0 -2.452930 0.731925 0.185813 5 6 0 2.324226 -0.267805 -0.596577 6 8 0 2.291906 1.070906 -0.888232 7 6 0 -3.818916 1.132780 -0.058943 8 1 0 -3.936186 1.410867 -1.109587 9 1 0 -4.506057 0.319573 0.180548 10 1 0 -3.993578 1.995717 0.584173 11 6 0 2.111823 2.058595 0.149975 12 1 0 2.259570 3.022009 -0.340817 13 1 0 1.098822 2.012816 0.556587 14 1 0 2.846491 1.941027 0.950740 15 6 0 1.250240 -0.835490 1.616131 16 1 0 1.383180 -1.207768 2.632294 17 6 0 -0.137153 -0.511294 1.234060 18 1 0 -0.718677 0.029983 1.979310 19 1 0 3.315896 -0.977958 1.209260 20 1 0 -0.187359 -1.429095 -0.680606 21 8 0 -2.914667 -1.263784 -0.800779 22 8 0 2.467329 -1.060431 -1.497446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5200643 0.4721563 0.4486889 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 680.6950533048 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.88D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997244 0.073499 0.009611 0.003117 Ang= 8.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.719596205 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 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 0.001226856 -0.002511511 0.000554334 2 6 0.003386098 0.002856334 0.005790437 3 6 -0.001098941 0.006498292 -0.013635152 4 8 0.002954464 -0.004981540 0.004532927 5 6 -0.006292092 0.014887606 -0.001952112 6 8 0.002022255 -0.007535003 -0.001197673 7 6 -0.004689651 -0.001482054 0.000126010 8 1 0.000978671 0.000032662 0.000323204 9 1 0.000605659 0.000011689 -0.000131544 10 1 -0.000067139 0.000449204 -0.000037136 11 6 -0.000166391 -0.001704770 0.006144188 12 1 -0.000333823 -0.000139395 0.000903449 13 1 0.000297519 -0.000861738 -0.000602544 14 1 -0.000087169 -0.000738270 -0.000456356 15 6 0.004551598 -0.000759324 -0.001160496 16 1 -0.000993147 0.001522805 -0.000883898 17 6 -0.006737780 0.000434182 -0.002604955 18 1 0.001161837 -0.001235884 0.000366376 19 1 0.000649958 -0.000986103 0.000049528 20 1 0.000271002 -0.003103649 -0.000420989 21 8 -0.000196217 0.000070296 0.005697893 22 8 0.002556435 -0.000723831 -0.001405491 ------------------------------------------------------------------- Cartesian Forces: Max 0.014887606 RMS 0.003644097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011584096 RMS 0.002265741 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.83D-03 DEPred=-6.49D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1269D+00 Trust test= 1.05D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.00953 0.00996 0.01086 0.01139 Eigenvalues --- 0.01313 0.01518 0.01923 0.01960 0.02029 Eigenvalues --- 0.02053 0.02082 0.02091 0.02927 0.02954 Eigenvalues --- 0.09905 0.10174 0.10581 0.10621 0.15202 Eigenvalues --- 0.15966 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16678 0.21356 Eigenvalues --- 0.22001 0.22003 0.22065 0.22583 0.24969 Eigenvalues --- 0.24998 0.25000 0.25000 0.26791 0.33304 Eigenvalues --- 0.33795 0.33869 0.33915 0.33975 0.34173 Eigenvalues --- 0.34201 0.34278 0.34292 0.34319 0.34527 Eigenvalues --- 0.34633 0.36315 0.37799 0.40016 0.47647 Eigenvalues --- 0.49158 0.57902 0.58286 1.01426 1.01655 RFO step: Lambda=-5.52401660D-03 EMin= 8.54109417D-03 Quartic linear search produced a step of 0.25743. Iteration 1 RMS(Cart)= 0.18838835 RMS(Int)= 0.01383351 Iteration 2 RMS(Cart)= 0.02528972 RMS(Int)= 0.00160362 Iteration 3 RMS(Cart)= 0.00046949 RMS(Int)= 0.00158558 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00158558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82981 0.00287 0.00550 0.01371 0.01921 2.84902 R2 2.53179 0.00106 0.00216 0.00364 0.00580 2.53760 R3 2.05786 -0.00035 -0.00305 -0.00328 -0.00633 2.05153 R4 2.81414 -0.00137 0.00397 -0.00200 0.00197 2.81612 R5 2.53188 0.00307 0.00166 0.00743 0.00910 2.54098 R6 2.05345 -0.00018 -0.00575 -0.00452 -0.01027 2.04318 R7 2.58859 -0.00739 -0.00611 -0.02220 -0.02831 2.56028 R8 2.28430 0.00335 0.00135 0.00487 0.00621 2.29051 R9 2.72966 -0.00332 -0.00398 -0.01307 -0.01705 2.71261 R10 2.58986 -0.01158 -0.00547 -0.03193 -0.03740 2.55246 R11 2.28360 -0.00132 0.00064 -0.00111 -0.00047 2.28313 R12 2.72922 -0.00670 -0.00076 -0.02095 -0.02170 2.70751 R13 2.06572 0.00051 -0.00076 0.00124 0.00048 2.06621 R14 2.06216 0.00031 -0.00216 -0.00039 -0.00255 2.05961 R15 2.06038 0.00021 -0.00203 -0.00064 -0.00267 2.05771 R16 2.06220 -0.00013 -0.00381 -0.00303 -0.00684 2.05536 R17 2.06456 0.00077 -0.00102 0.00196 0.00094 2.06551 R18 2.06559 0.00056 0.00033 0.00214 0.00247 2.06806 R19 2.06045 -0.00022 -0.00362 -0.00322 -0.00685 2.05360 R20 2.78755 -0.00345 0.00286 -0.00944 -0.00658 2.78097 R21 2.05846 0.00012 -0.00433 -0.00250 -0.00683 2.05162 A1 2.19170 0.00112 0.00351 0.00818 0.01160 2.20330 A2 1.98765 0.00022 0.00394 0.00505 0.00889 1.99654 A3 2.09953 -0.00134 -0.00811 -0.01396 -0.02214 2.07739 A4 2.14534 0.00014 0.00128 0.00127 0.00208 2.14742 A5 2.01086 0.00032 0.00707 0.00653 0.01309 2.02395 A6 2.12604 -0.00051 -0.00859 -0.00957 -0.01861 2.10743 A7 1.93368 0.00418 0.00897 0.02604 0.03448 1.96816 A8 2.19231 -0.00513 -0.01587 -0.03417 -0.05056 2.14175 A9 2.15692 0.00098 0.00683 0.00962 0.01591 2.17282 A10 2.00766 0.00048 -0.00791 -0.00301 -0.01092 1.99674 A11 2.07140 0.00169 -0.00289 0.01432 0.00353 2.07493 A12 2.12870 -0.00130 -0.01615 -0.00877 -0.03269 2.09601 A13 2.07699 0.00002 0.01762 0.02033 0.02987 2.10686 A14 2.11529 -0.00356 0.00561 -0.01299 -0.00738 2.10790 A15 1.91230 0.00111 0.00587 0.01183 0.01751 1.92981 A16 1.92995 0.00063 -0.00023 0.00453 0.00418 1.93413 A17 1.84542 -0.00034 0.01253 0.00514 0.01744 1.86286 A18 1.91024 -0.00075 -0.00587 -0.00866 -0.01462 1.89562 A19 1.92665 -0.00042 -0.00670 -0.00773 -0.01474 1.91191 A20 1.93851 -0.00017 -0.00443 -0.00435 -0.00893 1.92958 A21 1.83752 -0.00116 0.01436 0.00131 0.01540 1.85292 A22 1.93318 0.00026 0.00560 0.00527 0.01068 1.94386 A23 1.94901 0.00000 0.00331 0.00142 0.00458 1.95360 A24 1.90701 0.00091 -0.00646 0.00369 -0.00310 1.90391 A25 1.91074 0.00061 -0.00684 0.00007 -0.00699 1.90376 A26 1.92414 -0.00059 -0.00860 -0.01104 -0.01972 1.90442 A27 2.06958 -0.00088 -0.00961 -0.01266 -0.02227 2.04731 A28 2.19691 -0.00007 0.00479 0.00277 0.00756 2.20448 A29 2.01651 0.00095 0.00485 0.00983 0.01467 2.03119 A30 2.18193 -0.00003 0.00527 0.00326 0.00849 2.19042 A31 2.08121 -0.00096 -0.00972 -0.01326 -0.02302 2.05819 A32 2.01985 0.00098 0.00440 0.00982 0.01418 2.03403 D1 1.47364 -0.00236 0.01541 -0.15834 -0.14139 1.33225 D2 -1.78772 0.00165 -0.00564 0.09589 0.08898 -1.69874 D3 -1.76787 -0.00254 0.00588 -0.16760 -0.16045 -1.92832 D4 1.25396 0.00146 -0.01517 0.08663 0.06993 1.32388 D5 3.07796 0.00014 -0.00032 0.00428 0.00409 3.08205 D6 -0.08475 0.00006 0.00101 0.00093 0.00207 -0.08268 D7 0.04220 0.00023 0.00933 0.01300 0.02220 0.06440 D8 -3.12051 0.00016 0.01066 0.00965 0.02018 -3.10033 D9 0.69803 -0.00129 -0.02672 -0.11632 -0.14306 0.55497 D10 -2.41861 -0.00234 -0.01807 -0.18173 -0.19912 -2.61773 D11 -2.48965 -0.00217 -0.03693 -0.15941 -0.19701 -2.68666 D12 0.67690 -0.00323 -0.02828 -0.22482 -0.25308 0.42382 D13 3.11733 -0.00084 -0.00899 -0.03819 -0.04674 3.07059 D14 -0.00201 -0.00066 -0.00430 -0.02815 -0.03222 -0.03424 D15 0.02481 0.00008 0.00183 0.00726 0.00886 0.03367 D16 -3.09454 0.00026 0.00651 0.01730 0.02338 -3.07116 D17 -3.12012 0.00053 0.02267 0.02046 0.04246 -3.07766 D18 -0.00288 0.00145 0.01437 0.08354 0.09858 0.09570 D19 -1.34668 0.00048 0.00829 0.04403 0.05251 -1.29417 D20 0.76033 0.00066 0.00467 0.04380 0.04842 0.80875 D21 2.86017 0.00059 0.00660 0.04414 0.05060 2.91077 D22 -0.12540 0.00167 -0.00570 0.11225 0.10857 -0.01683 D23 3.13235 -0.00212 0.01542 -0.13230 -0.11891 3.01345 D24 3.01321 -0.00029 -0.00437 -0.01027 -0.01473 2.99848 D25 -1.21062 0.00026 -0.00148 -0.00246 -0.00372 -1.21435 D26 0.94118 -0.00031 -0.00619 -0.01189 -0.01820 0.92297 D27 0.80061 -0.00129 -0.01801 -0.09296 -0.11087 0.68974 D28 -2.36253 -0.00149 -0.02258 -0.10295 -0.12563 -2.48816 D29 -2.36154 -0.00138 -0.01691 -0.09646 -0.11326 -2.47480 D30 0.75851 -0.00158 -0.02148 -0.10644 -0.12803 0.63048 Item Value Threshold Converged? Maximum Force 0.011584 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.798387 0.001800 NO RMS Displacement 0.191730 0.001200 NO Predicted change in Energy=-3.856764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509370 -0.717496 -0.267580 2 6 0 0.590767 -0.634720 0.192749 3 6 0 2.056242 -0.364957 0.212203 4 8 0 2.488103 0.266020 -0.906261 5 6 0 -2.350176 0.263825 0.865839 6 8 0 -2.104117 1.560101 0.576828 7 6 0 3.907982 0.469457 -0.961699 8 1 0 4.208522 1.268621 -0.278683 9 1 0 4.440723 -0.441013 -0.687636 10 1 0 4.143775 0.757068 -1.985110 11 6 0 -1.974942 1.996543 -0.781708 12 1 0 -1.930425 3.082755 -0.747855 13 1 0 -1.057373 1.615253 -1.237095 14 1 0 -2.831022 1.692486 -1.391891 15 6 0 -1.520291 -1.237365 -1.012342 16 1 0 -1.794767 -1.978356 -1.758369 17 6 0 -0.094185 -0.881939 -0.937625 18 1 0 0.447949 -0.850917 -1.877737 19 1 0 -3.519049 -1.095559 -0.394827 20 1 0 0.111768 -0.717117 1.158551 21 8 0 2.763388 -0.655703 1.152716 22 8 0 -2.328415 -0.128579 2.008310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.135220 0.000000 3 C 4.604268 1.490224 0.000000 4 O 5.133220 2.370451 1.354842 0.000000 5 C 1.507637 3.147948 4.498791 5.152599 0.000000 6 O 2.462661 3.496736 4.598629 4.996267 1.350705 7 C 6.563007 3.681830 2.345897 1.435450 6.522785 8 H 7.005345 4.114986 2.746244 2.087799 6.733206 9 H 6.968263 3.954082 2.549754 2.088162 7.001885 10 H 7.027702 4.393633 3.231861 2.036246 7.109332 11 C 2.813529 3.802102 4.776504 4.788423 2.420232 12 H 3.873983 4.589202 5.357420 5.242374 3.275143 13 H 2.913755 3.134198 3.964378 3.807923 2.814254 14 H 2.678721 4.431209 5.539994 5.528447 2.714706 15 C 1.342838 2.504394 3.879716 4.282364 2.543589 16 H 2.079153 3.361992 4.616978 4.909816 3.496043 17 C 2.511796 1.344627 2.492732 2.826129 3.107209 18 H 3.369888 2.086636 2.681533 2.520624 4.074231 19 H 1.085622 4.177104 5.655628 6.180723 2.191681 20 H 2.983993 1.081205 2.191020 3.298026 2.666288 21 O 5.461047 2.375344 1.212086 2.272606 5.203495 22 O 2.357805 3.474776 4.744164 5.643517 1.208179 6 7 8 9 10 6 O 0.000000 7 C 6.300946 0.000000 8 H 6.377012 1.093389 0.000000 9 H 6.959761 1.089899 1.773136 0.000000 10 H 6.800335 1.088893 1.782630 1.790814 0.000000 11 C 1.432755 6.080558 6.246450 6.863767 6.357922 12 H 2.025692 6.400161 6.418558 7.280941 6.620841 13 H 2.095001 5.103278 5.363614 5.895693 5.324279 14 H 2.102800 6.862583 7.139613 7.610918 7.062203 15 C 3.269883 5.690514 6.295834 6.022732 6.083230 16 H 4.250826 6.256822 6.983682 6.510855 6.542190 17 C 3.506702 4.224238 4.855142 4.563146 4.663033 18 H 4.283800 3.815015 4.603404 4.186479 4.031908 19 H 3.162068 7.611268 8.081967 7.992005 8.042394 20 H 3.230213 4.507179 4.774117 4.714286 5.320988 21 O 5.379038 2.654587 2.800061 2.499288 3.707741 22 O 2.225105 6.933344 7.064988 7.292940 7.656437 11 12 13 14 15 11 C 0.000000 12 H 1.087651 0.000000 13 H 1.093020 1.776271 0.000000 14 H 1.094370 1.777274 1.782065 0.000000 15 C 3.273846 4.347598 2.898662 3.232043 0.000000 16 H 4.097091 5.162789 3.705334 3.831868 1.086720 17 C 3.441978 4.373396 2.693210 3.784746 1.471628 18 H 3.896114 4.733611 2.959461 4.178109 2.184541 19 H 3.477792 4.484045 3.757361 3.039854 2.096775 20 H 3.934834 4.716351 3.542028 4.579405 2.765331 21 O 5.764389 6.294452 5.046449 6.579243 4.834843 22 O 3.524953 4.250589 3.897326 3.889764 3.317652 16 17 18 19 20 16 H 0.000000 17 C 2.183514 0.000000 18 H 2.512995 1.085672 0.000000 19 H 2.368908 3.474184 4.242162 0.000000 20 H 3.705945 2.112709 3.057772 3.967245 0.000000 21 O 5.567818 3.547736 3.818771 6.485165 2.652337 22 O 4.230169 3.773310 4.830252 2.850917 2.650087 21 22 21 O 0.000000 22 O 5.190025 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 2.368654 -0.355509 1.034846 2 6 0 -0.639346 -0.676067 0.210966 3 6 0 -2.067322 -0.523716 -0.187082 4 8 0 -2.580013 0.683825 0.151430 5 6 0 2.420519 -0.391325 -0.471473 6 8 0 2.241041 0.757965 -1.158004 7 6 0 -3.976804 0.838272 -0.141213 8 1 0 -4.132314 0.965963 -1.215927 9 1 0 -4.540782 -0.033296 0.190717 10 1 0 -4.310174 1.732078 0.383825 11 6 0 1.984648 1.989334 -0.471871 12 1 0 2.027153 2.771157 -1.226808 13 1 0 0.993101 1.990133 -0.011952 14 1 0 2.736426 2.193149 0.296852 15 6 0 1.261343 -0.265183 1.789112 16 1 0 1.387973 -0.308105 2.867575 17 6 0 -0.114571 -0.085418 1.298976 18 1 0 -0.760798 0.555003 1.891374 19 1 0 3.324342 -0.526700 1.520572 20 1 0 -0.056468 -1.373304 -0.374795 21 8 0 -2.677547 -1.386582 -0.780579 22 8 0 2.505121 -1.448759 -1.049722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5921462 0.4682134 0.4560577 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 684.6189526893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.80D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991215 0.131317 0.002049 -0.015666 Ang= 15.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.720862312 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0090 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 -0.005402814 0.000703178 0.001151546 2 6 0.002293044 -0.000148755 -0.004775034 3 6 -0.011847105 0.003785657 0.004692822 4 8 0.002567398 -0.004102804 -0.001101430 5 6 0.019486279 -0.007422448 -0.008124153 6 8 -0.002751815 0.001986595 0.003097075 7 6 0.002791586 0.002023435 0.000303437 8 1 -0.000795120 0.000156623 0.001143401 9 1 0.000547457 -0.001583515 0.000174236 10 1 -0.001759219 0.000092696 -0.001818210 11 6 -0.002461923 -0.000742819 -0.003888993 12 1 -0.000321242 0.002337535 0.002279997 13 1 0.000509532 -0.000474325 0.001429493 14 1 -0.000450452 -0.000303629 0.000643800 15 6 0.003570952 0.004317306 0.002823724 16 1 0.000493851 -0.000797515 -0.001957174 17 6 -0.002978119 -0.000429926 -0.000476902 18 1 0.000556575 -0.001388156 -0.002685682 19 1 -0.001758444 -0.001160695 -0.000198278 20 1 0.001898598 -0.001468793 0.003923069 21 8 0.004200850 0.000026477 -0.000199625 22 8 -0.008389870 0.004593879 0.003562883 ------------------------------------------------------------------- Cartesian Forces: Max 0.019486279 RMS 0.003991660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008410654 RMS 0.002550867 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.27D-03 DEPred=-3.86D-03 R= 3.28D-01 Trust test= 3.28D-01 RLast= 5.87D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00953 0.00996 0.01086 0.01144 Eigenvalues --- 0.01333 0.01890 0.01924 0.02017 0.02021 Eigenvalues --- 0.02065 0.02066 0.02917 0.02939 0.05187 Eigenvalues --- 0.09866 0.10066 0.10426 0.10486 0.15217 Eigenvalues --- 0.15963 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.16983 0.20733 Eigenvalues --- 0.22012 0.22024 0.22095 0.23149 0.24972 Eigenvalues --- 0.24997 0.25000 0.26527 0.27085 0.33266 Eigenvalues --- 0.33799 0.33869 0.33916 0.34012 0.34180 Eigenvalues --- 0.34232 0.34280 0.34304 0.34319 0.34536 Eigenvalues --- 0.34938 0.36613 0.37589 0.39258 0.45711 Eigenvalues --- 0.48865 0.57823 0.58287 1.01433 1.01514 RFO step: Lambda=-4.08815332D-03 EMin= 5.69886979D-03 Quartic linear search produced a step of -0.36405. Iteration 1 RMS(Cart)= 0.18141028 RMS(Int)= 0.00861497 Iteration 2 RMS(Cart)= 0.01631829 RMS(Int)= 0.00056657 Iteration 3 RMS(Cart)= 0.00014164 RMS(Int)= 0.00056478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84902 -0.00018 -0.00699 0.01289 0.00590 2.85492 R2 2.53760 0.00092 -0.00211 0.00425 0.00213 2.53973 R3 2.05153 0.00206 0.00231 0.00039 0.00269 2.05422 R4 2.81612 -0.00411 -0.00072 -0.00915 -0.00987 2.80625 R5 2.54098 0.00169 -0.00331 0.00895 0.00563 2.54661 R6 2.04318 0.00278 0.00374 0.00073 0.00447 2.04765 R7 2.56028 0.00055 0.01031 -0.02119 -0.01088 2.54940 R8 2.29051 0.00229 -0.00226 0.00601 0.00375 2.29426 R9 2.71261 0.00088 0.00621 -0.01151 -0.00530 2.70731 R10 2.55246 0.00093 0.01361 -0.03088 -0.01727 2.53520 R11 2.28313 0.00173 0.00017 -0.00032 -0.00015 2.28298 R12 2.70751 -0.00044 0.00790 -0.02200 -0.01410 2.69341 R13 2.06621 0.00061 -0.00018 0.00236 0.00218 2.06839 R14 2.05961 0.00163 0.00093 0.00253 0.00346 2.06307 R15 2.05771 0.00135 0.00097 0.00181 0.00278 2.06049 R16 2.05536 0.00239 0.00249 0.00134 0.00383 2.05919 R17 2.06551 0.00000 -0.00034 0.00218 0.00184 2.06735 R18 2.06806 0.00008 -0.00090 0.00227 0.00137 2.06943 R19 2.05360 0.00176 0.00249 0.00009 0.00258 2.05619 R20 2.78097 -0.00322 0.00239 -0.01502 -0.01263 2.76834 R21 2.05162 0.00256 0.00249 0.00223 0.00472 2.05634 A1 2.20330 0.00044 -0.00422 0.00865 0.00443 2.20773 A2 1.99654 0.00009 -0.00324 0.00473 0.00149 1.99803 A3 2.07739 -0.00057 0.00806 -0.01507 -0.00701 2.07038 A4 2.14742 0.00014 -0.00076 0.00102 0.00038 2.14780 A5 2.02395 -0.00328 -0.00476 -0.00586 -0.01050 2.01345 A6 2.10743 0.00316 0.00677 0.00174 0.00861 2.11604 A7 1.96816 -0.00068 -0.01255 0.02351 0.01072 1.97888 A8 2.14175 0.00428 0.01841 -0.02350 -0.00532 2.13642 A9 2.17282 -0.00352 -0.00579 0.00090 -0.00513 2.16770 A10 1.99674 0.00405 0.00397 0.00692 0.01089 2.00763 A11 2.07493 0.00625 -0.00129 0.02262 0.01842 2.09335 A12 2.09601 0.00207 0.01190 -0.00789 0.00111 2.09712 A13 2.10686 -0.00722 -0.01087 -0.00357 -0.01738 2.08948 A14 2.10790 0.00393 0.00269 -0.00579 -0.00310 2.10481 A15 1.92981 -0.00101 -0.00637 0.00796 0.00161 1.93142 A16 1.93413 0.00030 -0.00152 0.00571 0.00421 1.93834 A17 1.86286 -0.00295 -0.00635 -0.00698 -0.01329 1.84956 A18 1.89562 0.00077 0.00532 -0.00482 0.00051 1.89613 A19 1.91191 0.00183 0.00537 -0.00102 0.00440 1.91631 A20 1.92958 0.00105 0.00325 -0.00078 0.00250 1.93208 A21 1.85292 -0.00301 -0.00561 -0.01156 -0.01717 1.83575 A22 1.94386 -0.00154 -0.00389 -0.00038 -0.00427 1.93959 A23 1.95360 -0.00018 -0.00167 0.00071 -0.00097 1.95263 A24 1.90391 0.00172 0.00113 0.00972 0.01085 1.91477 A25 1.90376 0.00140 0.00254 0.00540 0.00794 1.91169 A26 1.90442 0.00162 0.00718 -0.00348 0.00370 1.90812 A27 2.04731 -0.00075 0.00811 -0.01221 -0.00410 2.04321 A28 2.20448 0.00372 -0.00275 0.01115 0.00840 2.21287 A29 2.03119 -0.00296 -0.00534 0.00110 -0.00424 2.02694 A30 2.19042 0.00047 -0.00309 0.00358 0.00050 2.19092 A31 2.05819 0.00098 0.00838 -0.00859 -0.00021 2.05798 A32 2.03403 -0.00145 -0.00516 0.00465 -0.00050 2.03353 D1 1.33225 0.00602 0.05147 0.04829 0.09953 1.43178 D2 -1.69874 -0.00480 -0.03239 -0.06557 -0.09775 -1.79649 D3 -1.92832 0.00558 0.05841 0.03038 0.08858 -1.83973 D4 1.32388 -0.00524 -0.02546 -0.08348 -0.10870 1.21519 D5 3.08205 -0.00005 -0.00149 0.00113 -0.00036 3.08169 D6 -0.08268 0.00020 -0.00075 0.00335 0.00258 -0.08010 D7 0.06440 0.00037 -0.00808 0.01849 0.01043 0.07483 D8 -3.10033 0.00061 -0.00735 0.02071 0.01337 -3.08696 D9 0.55497 -0.00327 0.05208 -0.21812 -0.16602 0.38896 D10 -2.61773 -0.00041 0.07249 -0.18712 -0.11491 -2.73264 D11 -2.68666 -0.00284 0.07172 -0.25338 -0.18138 -2.86804 D12 0.42382 0.00002 0.09213 -0.22238 -0.13027 0.29355 D13 3.07059 0.00039 0.01702 -0.02799 -0.01112 3.05947 D14 -0.03424 0.00053 0.01173 -0.01608 -0.00445 -0.03868 D15 0.03367 0.00030 -0.00323 0.00933 0.00620 0.03987 D16 -3.07116 0.00045 -0.00851 0.02124 0.01288 -3.05828 D17 -3.07766 0.00115 -0.01546 0.05516 0.04000 -3.03766 D18 0.09570 -0.00194 -0.03589 0.02401 -0.01218 0.08352 D19 -1.29417 0.00031 -0.01912 0.05928 0.04013 -1.25404 D20 0.80875 0.00080 -0.01763 0.06225 0.04464 0.85339 D21 2.91077 0.00042 -0.01842 0.06027 0.04186 2.95263 D22 -0.01683 -0.00309 -0.03952 -0.00523 -0.04499 -0.06182 D23 3.01345 0.00841 0.04329 0.10909 0.15262 -3.11712 D24 2.99848 -0.00019 0.00536 -0.01964 -0.01426 2.98422 D25 -1.21435 -0.00077 0.00136 -0.01512 -0.01378 -1.22812 D26 0.92297 0.00009 0.00663 -0.01940 -0.01278 0.91019 D27 0.68974 -0.00066 0.04036 -0.10764 -0.06731 0.62243 D28 -2.48816 -0.00075 0.04574 -0.11965 -0.07390 -2.56206 D29 -2.47480 -0.00039 0.04123 -0.10560 -0.06439 -2.53919 D30 0.63048 -0.00048 0.04661 -0.11762 -0.07098 0.55950 Item Value Threshold Converged? Maximum Force 0.008411 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.644906 0.001800 NO RMS Displacement 0.185324 0.001200 NO Predicted change in Energy=-3.251733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453968 -0.730186 -0.313512 2 6 0 0.625608 -0.528084 0.175253 3 6 0 2.083669 -0.250475 0.222385 4 8 0 2.592377 0.142935 -0.963561 5 6 0 -2.340645 0.223637 0.852579 6 8 0 -2.243478 1.543244 0.631212 7 6 0 4.017003 0.291468 -0.992694 8 1 0 4.324900 1.174941 -0.424623 9 1 0 4.511540 -0.585139 -0.569765 10 1 0 4.284298 0.415799 -2.042450 11 6 0 -2.170332 2.052408 -0.698022 12 1 0 -2.264178 3.133152 -0.595169 13 1 0 -1.210093 1.807944 -1.161698 14 1 0 -2.983151 1.672423 -1.325851 15 6 0 -1.441750 -1.203640 -1.060173 16 1 0 -1.692292 -1.930517 -1.830116 17 6 0 -0.029505 -0.826303 -0.964018 18 1 0 0.537774 -0.826968 -1.892621 19 1 0 -3.448678 -1.142210 -0.463377 20 1 0 0.132779 -0.585970 1.138527 21 8 0 2.740448 -0.391118 1.233731 22 8 0 -2.427237 -0.188932 1.984741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.124664 0.000000 3 C 4.594285 1.485001 0.000000 4 O 5.162412 2.369672 1.349082 0.000000 5 C 1.510757 3.134089 4.494049 5.257336 0.000000 6 O 2.470889 3.567907 4.701996 5.281066 1.341569 7 C 6.586238 3.679310 2.346891 1.432645 6.620371 8 H 7.042365 4.116419 2.733779 2.087374 6.853153 9 H 6.971729 3.957117 2.575667 2.090061 7.044829 10 H 7.050301 4.381225 3.227409 2.025106 7.232426 11 C 2.823318 3.903695 4.924118 5.138092 2.403699 12 H 3.878238 4.727480 5.569659 5.715176 3.250707 13 H 2.951059 3.257955 4.123304 4.155754 2.800980 14 H 2.660338 4.485386 5.636243 5.792848 2.693947 15 C 1.343967 2.501324 3.870666 4.254031 2.550245 16 H 2.078709 3.370606 4.614454 4.838234 3.501084 17 C 2.512054 1.347608 2.490910 2.795297 3.121500 18 H 3.384298 2.091208 2.682421 2.454640 4.114023 19 H 1.087047 4.169509 5.645557 6.196460 2.196591 20 H 2.969929 1.083572 2.181248 3.316579 2.618217 21 O 5.430551 2.368899 1.214068 2.266105 5.132320 22 O 2.361278 3.564987 4.843342 5.830879 1.208099 6 7 8 9 10 6 O 0.000000 7 C 6.587688 0.000000 8 H 6.662885 1.094545 0.000000 9 H 7.183498 1.091731 1.775889 0.000000 10 H 7.143631 1.090364 1.787543 1.795082 0.000000 11 C 1.425293 6.439787 6.559934 7.184742 6.793249 12 H 2.008046 6.905536 6.876019 7.728952 7.236102 13 H 2.086260 5.445254 5.619619 6.230114 5.736037 14 H 2.096163 7.142841 7.380197 7.863755 7.410022 15 C 3.323992 5.660202 6.270233 6.005390 6.031175 16 H 4.292896 6.183409 6.915626 6.471944 6.424166 17 C 3.614027 4.198150 4.822527 4.564503 4.616788 18 H 4.441058 3.763749 4.528243 4.195146 3.950109 19 H 3.140429 7.620498 8.111671 7.980395 8.044860 20 H 3.230716 4.516547 4.808131 4.700192 5.325154 21 O 5.379992 2.655651 2.777258 2.535154 3.710519 22 O 2.205956 7.115064 7.297708 7.404668 7.850393 11 12 13 14 15 11 C 0.000000 12 H 1.089676 0.000000 13 H 1.093992 1.785561 0.000000 14 H 1.095094 1.784529 1.785790 0.000000 15 C 3.356163 4.438511 3.022186 3.273872 0.000000 16 H 4.168195 5.243366 3.828236 3.860282 1.088087 17 C 3.597342 4.561480 2.893462 3.885689 1.464945 18 H 4.129371 5.021639 3.245311 4.354893 2.180222 19 H 3.448885 4.438370 3.768597 2.980392 2.094683 20 H 3.954526 4.752155 3.581225 4.569740 2.773976 21 O 5.815346 6.388399 5.116711 6.600700 4.838695 22 O 3.505256 4.209367 3.920336 3.838451 3.357427 16 17 18 19 20 16 H 0.000000 17 C 2.175839 0.000000 18 H 2.488960 1.088167 0.000000 19 H 2.360994 3.470040 4.246635 0.000000 20 H 3.735175 2.122450 3.067566 3.962617 0.000000 21 O 5.604114 3.562602 3.849132 6.461393 2.616671 22 O 4.257510 3.853640 4.922633 2.818752 2.725326 21 22 21 O 0.000000 22 O 5.225884 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 2.289550 0.097928 1.156739 2 6 0 -0.675487 -0.489450 0.364864 3 6 0 -2.086282 -0.523881 -0.097415 4 8 0 -2.702136 0.674364 -0.027022 5 6 0 2.406475 -0.555090 -0.200569 6 8 0 2.398772 0.199705 -1.309636 7 6 0 -4.100716 0.656175 -0.337046 8 1 0 -4.256717 0.497493 -1.408733 9 1 0 -4.613815 -0.136200 0.211359 10 1 0 -4.484651 1.635203 -0.048964 11 6 0 2.205724 1.609411 -1.226435 12 1 0 2.406188 1.984571 -2.229661 13 1 0 1.177504 1.850496 -0.941025 14 1 0 2.897529 2.074818 -0.516481 15 6 0 1.154621 0.492531 1.758794 16 1 0 1.242559 0.895604 2.765637 17 6 0 -0.196032 0.459896 1.192459 18 1 0 -0.872346 1.253731 1.503160 19 1 0 3.217810 0.132602 1.721365 20 1 0 -0.073581 -1.345133 0.082652 21 8 0 -2.621849 -1.545149 -0.477075 22 8 0 2.596762 -1.744958 -0.287224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6282808 0.4485798 0.4404752 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.1175716301 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.64D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980992 0.193671 0.011905 0.002014 Ang= 22.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.723492556 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0090 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 0.003117927 0.001015675 0.001558607 2 6 0.000123847 -0.000259317 -0.005088568 3 6 -0.008070901 -0.001815659 0.006644019 4 8 0.000931807 -0.001442994 -0.003241023 5 6 -0.006712869 -0.008467001 -0.002696840 6 8 0.002271840 0.003682792 0.001995390 7 6 0.003564941 0.002573174 -0.000400493 8 1 -0.000769522 -0.000315201 0.000472660 9 1 -0.000328886 -0.000867126 0.000081868 10 1 -0.000580764 -0.000157902 -0.000495634 11 6 -0.000010620 0.001889155 -0.005217992 12 1 0.000101838 0.001033051 -0.000546566 13 1 0.000187796 0.000257668 0.000213553 14 1 0.000061053 0.000199366 0.000505474 15 6 -0.000020703 0.002776253 0.001021487 16 1 0.000816529 -0.000296352 -0.001305980 17 6 0.000141691 0.000811445 0.000221627 18 1 -0.000227439 -0.001075239 -0.000539461 19 1 -0.001185597 0.000574286 0.001161022 20 1 0.001848761 -0.000685788 0.002025944 21 8 0.003402198 0.001733062 0.000113998 22 8 0.001337074 -0.001163347 0.003516908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008467001 RMS 0.002525740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007636473 RMS 0.001727350 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.63D-03 DEPred=-3.25D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 8.4853D-01 1.2927D+00 Trust test= 8.09D-01 RLast= 4.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00953 0.00997 0.01086 0.01148 Eigenvalues --- 0.01329 0.01889 0.01924 0.02013 0.02044 Eigenvalues --- 0.02066 0.02066 0.02925 0.02941 0.06473 Eigenvalues --- 0.09890 0.10042 0.10494 0.10587 0.15180 Eigenvalues --- 0.15846 0.15987 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16115 0.16698 0.20912 Eigenvalues --- 0.21969 0.22042 0.22135 0.22521 0.24803 Eigenvalues --- 0.24988 0.24999 0.25924 0.26885 0.33352 Eigenvalues --- 0.33794 0.33869 0.33920 0.34071 0.34176 Eigenvalues --- 0.34228 0.34286 0.34302 0.34330 0.34485 Eigenvalues --- 0.34561 0.36082 0.37679 0.40031 0.46560 Eigenvalues --- 0.49001 0.57742 0.58292 1.01317 1.01528 RFO step: Lambda=-1.46977757D-03 EMin= 6.02231151D-03 Quartic linear search produced a step of -0.05702. Iteration 1 RMS(Cart)= 0.05602448 RMS(Int)= 0.00240016 Iteration 2 RMS(Cart)= 0.00248007 RMS(Int)= 0.00006537 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00006521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85492 -0.00355 -0.00034 -0.00940 -0.00974 2.84518 R2 2.53973 0.00056 -0.00012 0.00132 0.00119 2.54092 R3 2.05422 0.00071 -0.00015 0.00285 0.00269 2.05691 R4 2.80625 -0.00177 0.00056 -0.00671 -0.00615 2.80010 R5 2.54661 -0.00012 -0.00032 0.00045 0.00013 2.54674 R6 2.04765 0.00100 -0.00026 0.00387 0.00362 2.05127 R7 2.54940 0.00415 0.00062 0.00776 0.00838 2.55777 R8 2.29426 0.00173 -0.00021 0.00207 0.00186 2.29612 R9 2.70731 0.00201 0.00030 0.00511 0.00541 2.71271 R10 2.53520 0.00764 0.00098 0.01455 0.01554 2.55074 R11 2.28298 0.00360 0.00001 0.00365 0.00366 2.28664 R12 2.69341 0.00592 0.00080 0.01389 0.01470 2.70811 R13 2.06839 -0.00023 -0.00012 -0.00033 -0.00045 2.06794 R14 2.06307 0.00058 -0.00020 0.00231 0.00212 2.06519 R15 2.06049 0.00032 -0.00016 0.00146 0.00130 2.06179 R16 2.05919 0.00096 -0.00022 0.00372 0.00350 2.06269 R17 2.06735 0.00002 -0.00010 -0.00004 -0.00015 2.06720 R18 2.06943 -0.00040 -0.00008 -0.00102 -0.00110 2.06833 R19 2.05619 0.00093 -0.00015 0.00328 0.00313 2.05932 R20 2.76834 -0.00036 0.00072 -0.00240 -0.00168 2.76667 R21 2.05634 0.00034 -0.00027 0.00207 0.00180 2.05814 A1 2.20773 0.00052 -0.00025 0.00299 0.00272 2.21046 A2 1.99803 -0.00190 -0.00009 -0.00970 -0.00981 1.98822 A3 2.07038 0.00143 0.00040 0.00776 0.00815 2.07854 A4 2.14780 0.00140 -0.00002 0.00663 0.00649 2.15428 A5 2.01345 -0.00309 0.00060 -0.01910 -0.01863 1.99482 A6 2.11604 0.00176 -0.00049 0.01523 0.01464 2.13068 A7 1.97888 -0.00144 -0.00061 -0.00536 -0.00595 1.97293 A8 2.13642 0.00445 0.00030 0.01851 0.01883 2.15525 A9 2.16770 -0.00300 0.00029 -0.01332 -0.01301 2.15469 A10 2.00763 0.00136 -0.00062 0.00747 0.00685 2.01448 A11 2.09335 -0.00157 -0.00105 -0.00137 -0.00220 2.09115 A12 2.09712 0.00117 -0.00006 0.00452 0.00468 2.10180 A13 2.08948 0.00058 0.00099 -0.00206 -0.00084 2.08864 A14 2.10481 0.00233 0.00018 0.01206 0.01224 2.11704 A15 1.93142 -0.00078 -0.00009 -0.00496 -0.00507 1.92636 A16 1.93834 -0.00080 -0.00024 -0.00472 -0.00498 1.93336 A17 1.84956 -0.00066 0.00076 -0.00607 -0.00532 1.84424 A18 1.89613 0.00067 -0.00003 0.00401 0.00397 1.90010 A19 1.91631 0.00105 -0.00025 0.00858 0.00832 1.92463 A20 1.93208 0.00050 -0.00014 0.00310 0.00294 1.93502 A21 1.83575 0.00099 0.00098 0.00321 0.00419 1.83993 A22 1.93959 -0.00022 0.00024 -0.00265 -0.00240 1.93719 A23 1.95263 -0.00045 0.00006 -0.00233 -0.00227 1.95036 A24 1.91477 -0.00047 -0.00062 -0.00170 -0.00231 1.91245 A25 1.91169 -0.00024 -0.00045 -0.00032 -0.00077 1.91092 A26 1.90812 0.00038 -0.00021 0.00369 0.00348 1.91160 A27 2.04321 0.00041 0.00023 0.00249 0.00272 2.04593 A28 2.21287 0.00155 -0.00048 0.01004 0.00956 2.22243 A29 2.02694 -0.00196 0.00024 -0.01257 -0.01233 2.01461 A30 2.19092 0.00078 -0.00003 0.00407 0.00404 2.19496 A31 2.05798 0.00037 0.00001 0.00326 0.00327 2.06125 A32 2.03353 -0.00115 0.00003 -0.00724 -0.00721 2.02631 D1 1.43178 -0.00187 -0.00568 -0.03431 -0.03999 1.39179 D2 -1.79649 0.00068 0.00557 -0.01987 -0.01424 -1.81073 D3 -1.83973 -0.00140 -0.00505 -0.02422 -0.02932 -1.86906 D4 1.21519 0.00115 0.00620 -0.00978 -0.00358 1.21161 D5 3.08169 0.00027 0.00002 0.01090 0.01095 3.09264 D6 -0.08010 0.00014 -0.00015 0.00796 0.00783 -0.07227 D7 0.07483 0.00001 -0.00059 0.00161 0.00100 0.07583 D8 -3.08696 -0.00012 -0.00076 -0.00134 -0.00213 -3.08909 D9 0.38896 -0.00121 0.00947 -0.12524 -0.11567 0.27329 D10 -2.73264 -0.00167 0.00655 -0.11616 -0.10946 -2.84210 D11 -2.86804 -0.00044 0.01034 -0.09750 -0.08731 -2.95534 D12 0.29355 -0.00090 0.00743 -0.08842 -0.08110 0.21245 D13 3.05947 0.00095 0.00063 0.03689 0.03766 3.09713 D14 -0.03868 0.00086 0.00025 0.03459 0.03497 -0.00371 D15 0.03987 0.00045 -0.00035 0.00979 0.00931 0.04918 D16 -3.05828 0.00036 -0.00073 0.00749 0.00662 -3.05166 D17 -3.03766 -0.00108 -0.00228 -0.03143 -0.03375 -3.07142 D18 0.08352 -0.00052 0.00069 -0.04028 -0.03954 0.04398 D19 -1.25404 0.00064 -0.00229 0.04257 0.04028 -1.21376 D20 0.85339 0.00043 -0.00255 0.04115 0.03860 0.89199 D21 2.95263 0.00019 -0.00239 0.03855 0.03617 2.98880 D22 -0.06182 0.00133 0.00257 0.03323 0.03572 -0.02610 D23 -3.11712 -0.00124 -0.00870 0.01853 0.00990 -3.10723 D24 2.98422 0.00007 0.00081 -0.00310 -0.00229 2.98193 D25 -1.22812 -0.00002 0.00079 -0.00462 -0.00384 -1.23196 D26 0.91019 0.00000 0.00073 -0.00343 -0.00270 0.90750 D27 0.62243 -0.00027 0.00384 -0.02741 -0.02357 0.59886 D28 -2.56206 -0.00015 0.00421 -0.02491 -0.02071 -2.58276 D29 -2.53919 -0.00038 0.00367 -0.03019 -0.02650 -2.56570 D30 0.55950 -0.00026 0.00405 -0.02768 -0.02364 0.53587 Item Value Threshold Converged? Maximum Force 0.007636 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.262851 0.001800 NO RMS Displacement 0.056601 0.001200 NO Predicted change in Energy=-7.956206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464003 -0.742976 -0.323308 2 6 0 0.622100 -0.537319 0.175222 3 6 0 2.069756 -0.225922 0.229120 4 8 0 2.595860 0.059137 -0.984948 5 6 0 -2.366220 0.191691 0.852990 6 8 0 -2.227903 1.518372 0.646303 7 6 0 4.014054 0.280460 -1.005422 8 1 0 4.260479 1.219017 -0.499564 9 1 0 4.541261 -0.537794 -0.508595 10 1 0 4.288394 0.336021 -2.059958 11 6 0 -2.139583 2.060368 -0.677379 12 1 0 -2.202439 3.142909 -0.552536 13 1 0 -1.185305 1.800096 -1.144559 14 1 0 -2.963003 1.717549 -1.311738 15 6 0 -1.444789 -1.202094 -1.070541 16 1 0 -1.686490 -1.912470 -1.860787 17 6 0 -0.031160 -0.836048 -0.965059 18 1 0 0.536717 -0.844960 -1.894371 19 1 0 -3.462263 -1.145469 -0.485323 20 1 0 0.140047 -0.589504 1.146398 21 8 0 2.723437 -0.252023 1.253021 22 8 0 -2.473857 -0.230631 1.981814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132868 0.000000 3 C 4.596465 1.481749 0.000000 4 O 5.165594 2.365899 1.353516 0.000000 5 C 1.505603 3.149743 4.499055 5.293187 0.000000 6 O 2.471757 3.545462 4.656874 5.297078 1.349791 7 C 6.593779 3.683481 2.358137 1.435506 6.646012 8 H 7.007078 4.096078 2.723618 2.086116 6.840903 9 H 7.010718 3.978370 2.598043 2.089935 7.078091 10 H 7.055144 4.381833 3.236976 2.024100 7.265672 11 C 2.844179 3.886103 4.875182 5.150140 2.425974 12 H 3.901418 4.695927 5.496513 5.720166 3.272922 13 H 2.962557 3.236053 4.072734 4.165768 2.823426 14 H 2.698181 4.488702 5.610703 5.810171 2.714856 15 C 1.344599 2.503174 3.872216 4.233777 2.547871 16 H 2.082327 3.371344 4.617525 4.795085 3.500587 17 C 2.517783 1.347675 2.492422 2.775425 3.132739 18 H 3.388652 2.094074 2.691214 2.425800 4.129126 19 H 1.088472 4.181888 5.653249 6.196898 2.186410 20 H 2.994105 1.085487 2.167342 3.315779 2.641539 21 O 5.443839 2.378794 1.215053 2.263096 5.124600 22 O 2.361394 3.597608 4.869947 5.881129 1.210035 6 7 8 9 10 6 O 0.000000 7 C 6.574393 0.000000 8 H 6.595584 1.094306 0.000000 9 H 7.168207 1.092852 1.779130 0.000000 10 H 7.154294 1.091052 1.793122 1.798394 0.000000 11 C 1.433071 6.414276 6.457576 7.170260 6.797337 12 H 2.019154 6.858827 6.743403 7.682904 7.230619 13 H 2.091307 5.418670 5.514547 6.218018 5.739586 14 H 2.100944 7.130104 7.286073 7.876903 7.419651 15 C 3.310854 5.656958 6.223976 6.048956 6.017818 16 H 4.283609 6.167397 6.857519 6.519436 6.387066 17 C 3.600758 4.196663 4.781019 4.604819 4.607722 18 H 4.436607 3.761472 4.480166 4.248659 3.936650 19 H 3.146470 7.628833 8.076617 8.026594 8.046550 20 H 3.209427 4.516093 4.791441 4.702379 5.324106 21 O 5.293220 2.655144 2.756449 2.547438 3.710891 22 O 2.214294 7.160851 7.321886 7.450395 7.898421 11 12 13 14 15 11 C 0.000000 12 H 1.091527 0.000000 13 H 1.093914 1.785553 0.000000 14 H 1.094512 1.785075 1.787450 0.000000 15 C 3.358717 4.440880 3.014292 3.299617 0.000000 16 H 4.170035 5.247340 3.814094 3.886899 1.089744 17 C 3.594083 4.551562 2.883318 3.903428 1.464057 18 H 4.133350 5.020617 3.244056 4.376523 2.175455 19 H 3.473292 4.470107 3.780937 3.021439 2.101402 20 H 3.942677 4.722767 3.565842 4.581904 2.793168 21 O 5.720364 6.248988 5.023728 6.541621 4.865766 22 O 3.525865 4.228164 3.944418 3.857740 3.364461 16 17 18 19 20 16 H 0.000000 17 C 2.168208 0.000000 18 H 2.466445 1.089121 0.000000 19 H 2.373513 3.478269 4.250596 0.000000 20 H 3.758941 2.132686 3.077155 3.993526 0.000000 21 O 5.648038 3.584518 3.878066 6.487139 2.607522 22 O 4.267800 3.875224 4.946289 2.810808 2.767527 21 22 21 O 0.000000 22 O 5.248187 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 2.297731 0.412847 1.088520 2 6 0 -0.671761 -0.385204 0.488441 3 6 0 -2.070890 -0.544469 0.027299 4 8 0 -2.725225 0.633881 -0.096564 5 6 0 2.427560 -0.575825 -0.039538 6 8 0 2.369656 -0.146715 -1.317993 7 6 0 -4.112018 0.534084 -0.453668 8 1 0 -4.215503 0.184059 -1.485308 9 1 0 -4.633956 -0.160513 0.209235 10 1 0 -4.515134 1.543080 -0.354569 11 6 0 2.154295 1.235210 -1.630395 12 1 0 2.318686 1.318598 -2.706245 13 1 0 1.129957 1.535923 -1.391751 14 1 0 2.858859 1.885023 -1.101917 15 6 0 1.157174 0.943306 1.563587 16 1 0 1.237364 1.612302 2.420065 17 6 0 -0.197304 0.747517 1.043473 18 1 0 -0.879488 1.589237 1.154459 19 1 0 3.231446 0.610218 1.611963 20 1 0 -0.073852 -1.288695 0.421424 21 8 0 -2.586655 -1.623057 -0.189469 22 8 0 2.646335 -1.743363 0.191067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6258385 0.4483420 0.4406847 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 680.4742419058 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.57D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991998 0.126190 -0.001601 -0.003542 Ang= 14.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.724505228 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 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 0.001225408 0.000538436 0.000631327 2 6 0.000099167 0.000144019 -0.001335924 3 6 -0.000414484 -0.002092115 0.002139143 4 8 0.000437610 -0.000436976 -0.002373963 5 6 -0.002483162 -0.002655126 -0.000504541 6 8 0.001079073 0.001121883 0.000915109 7 6 0.000246375 0.000804136 0.000385356 8 1 -0.000015090 -0.000339431 0.000127763 9 1 -0.000108318 -0.000054853 -0.000244337 10 1 -0.000183533 -0.000002573 0.000278154 11 6 0.000088124 -0.000331010 -0.001376612 12 1 -0.000007815 -0.000447909 0.000341787 13 1 -0.000007369 0.000050795 0.000174653 14 1 -0.000049488 -0.000108140 0.000289462 15 6 -0.000423597 0.000979217 -0.000218757 16 1 0.000138902 0.000240439 -0.000130148 17 6 -0.000285965 0.000933243 0.000424626 18 1 -0.000215852 -0.000440570 0.000523026 19 1 0.000167490 0.000059252 0.000321996 20 1 0.000446553 -0.000472371 0.000030567 21 8 -0.000284845 0.001657975 0.000169902 22 8 0.000550818 0.000851679 -0.000568591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655126 RMS 0.000845758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248051 RMS 0.000602341 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.01D-03 DEPred=-7.96D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4270D+00 7.2766D-01 Trust test= 1.27D+00 RLast= 2.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00950 0.00995 0.01087 0.01149 Eigenvalues --- 0.01366 0.01888 0.01917 0.02007 0.02030 Eigenvalues --- 0.02070 0.02079 0.02932 0.02961 0.06231 Eigenvalues --- 0.09894 0.10101 0.10528 0.10580 0.15090 Eigenvalues --- 0.15854 0.15989 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16055 0.16074 0.16767 0.20702 Eigenvalues --- 0.21675 0.22025 0.22117 0.22637 0.24894 Eigenvalues --- 0.24994 0.25351 0.26548 0.28175 0.33206 Eigenvalues --- 0.33814 0.33870 0.33914 0.34037 0.34183 Eigenvalues --- 0.34251 0.34276 0.34303 0.34316 0.34538 Eigenvalues --- 0.34940 0.36106 0.37786 0.40764 0.46253 Eigenvalues --- 0.50410 0.58002 0.58618 1.01363 1.02970 RFO step: Lambda=-9.11382012D-04 EMin= 3.69403664D-03 Quartic linear search produced a step of 0.51387. Iteration 1 RMS(Cart)= 0.10322561 RMS(Int)= 0.00971518 Iteration 2 RMS(Cart)= 0.01414925 RMS(Int)= 0.00036903 Iteration 3 RMS(Cart)= 0.00030516 RMS(Int)= 0.00028753 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84518 -0.00157 -0.00501 -0.00370 -0.00871 2.83647 R2 2.54092 -0.00062 0.00061 0.00000 0.00062 2.54154 R3 2.05691 -0.00022 0.00138 -0.00128 0.00011 2.05702 R4 2.80010 -0.00040 -0.00316 -0.00288 -0.00604 2.79406 R5 2.54674 -0.00076 0.00006 0.00014 0.00021 2.54694 R6 2.05127 -0.00015 0.00186 -0.00163 0.00023 2.05151 R7 2.55777 0.00178 0.00431 0.00094 0.00524 2.56302 R8 2.29612 -0.00005 0.00096 0.00153 0.00248 2.29860 R9 2.71271 0.00000 0.00278 -0.00240 0.00038 2.71309 R10 2.55074 0.00034 0.00798 -0.00385 0.00414 2.55487 R11 2.28664 -0.00088 0.00188 -0.00068 0.00120 2.28783 R12 2.70811 0.00022 0.00755 -0.00153 0.00603 2.71414 R13 2.06794 -0.00024 -0.00023 -0.00082 -0.00106 2.06688 R14 2.06519 -0.00012 0.00109 -0.00039 0.00070 2.06589 R15 2.06179 -0.00032 0.00067 -0.00138 -0.00071 2.06108 R16 2.06269 -0.00040 0.00180 -0.00206 -0.00027 2.06242 R17 2.06720 -0.00009 -0.00008 -0.00047 -0.00055 2.06665 R18 2.06833 -0.00010 -0.00057 -0.00004 -0.00060 2.06773 R19 2.05932 -0.00009 0.00161 -0.00102 0.00059 2.05991 R20 2.76667 -0.00034 -0.00086 -0.00321 -0.00407 2.76259 R21 2.05814 -0.00056 0.00093 -0.00283 -0.00191 2.05623 A1 2.21046 -0.00017 0.00140 0.00176 0.00314 2.21360 A2 1.98822 -0.00016 -0.00504 0.00004 -0.00502 1.98320 A3 2.07854 0.00034 0.00419 -0.00152 0.00265 2.08119 A4 2.15428 0.00113 0.00333 0.00873 0.01185 2.16613 A5 1.99482 -0.00087 -0.00957 -0.00712 -0.01692 1.97789 A6 2.13068 -0.00023 0.00752 -0.00019 0.00712 2.13780 A7 1.97293 0.00005 -0.00306 0.00664 0.00213 1.97506 A8 2.15525 0.00012 0.00968 -0.00463 0.00358 2.15884 A9 2.15469 -0.00014 -0.00669 0.00041 -0.00772 2.14697 A10 2.01448 -0.00121 0.00352 -0.00705 -0.00354 2.01094 A11 2.09115 -0.00131 -0.00113 -0.00433 -0.00551 2.08564 A12 2.10180 0.00141 0.00241 0.00168 0.00404 2.10584 A13 2.08864 -0.00005 -0.00043 0.00216 0.00168 2.09032 A14 2.11704 -0.00225 0.00629 -0.00961 -0.00333 2.11372 A15 1.92636 0.00012 -0.00260 0.00358 0.00097 1.92732 A16 1.93336 -0.00015 -0.00256 -0.00114 -0.00371 1.92965 A17 1.84424 -0.00014 -0.00274 0.00023 -0.00252 1.84172 A18 1.90010 0.00002 0.00204 -0.00177 0.00026 1.90036 A19 1.92463 0.00017 0.00428 0.00107 0.00534 1.92997 A20 1.93502 -0.00002 0.00151 -0.00185 -0.00036 1.93467 A21 1.83993 -0.00055 0.00215 -0.00326 -0.00110 1.83883 A22 1.93719 0.00002 -0.00123 0.00137 0.00014 1.93733 A23 1.95036 -0.00031 -0.00117 -0.00160 -0.00276 1.94760 A24 1.91245 0.00021 -0.00119 0.00119 0.00000 1.91246 A25 1.91092 0.00030 -0.00040 0.00110 0.00070 1.91162 A26 1.91160 0.00031 0.00179 0.00111 0.00290 1.91449 A27 2.04593 0.00026 0.00140 -0.00282 -0.00142 2.04451 A28 2.22243 -0.00018 0.00491 0.00404 0.00895 2.23138 A29 2.01461 -0.00007 -0.00634 -0.00109 -0.00744 2.00717 A30 2.19496 0.00004 0.00208 0.00304 0.00512 2.20007 A31 2.06125 0.00002 0.00168 -0.00358 -0.00190 2.05935 A32 2.02631 -0.00006 -0.00371 0.00049 -0.00322 2.02309 D1 1.39179 -0.00095 -0.02055 -0.04257 -0.06311 1.32868 D2 -1.81073 0.00006 -0.00732 -0.05167 -0.05896 -1.86969 D3 -1.86906 -0.00079 -0.01507 -0.03998 -0.05508 -1.92414 D4 1.21161 0.00021 -0.00184 -0.04909 -0.05093 1.16067 D5 3.09264 0.00000 0.00563 0.00061 0.00626 3.09890 D6 -0.07227 0.00007 0.00402 0.00764 0.01168 -0.06059 D7 0.07583 -0.00013 0.00051 -0.00220 -0.00171 0.07411 D8 -3.08909 -0.00006 -0.00109 0.00482 0.00371 -3.08538 D9 0.27329 -0.00031 -0.05944 -0.09670 -0.15588 0.11741 D10 -2.84210 -0.00159 -0.05625 -0.19721 -0.25336 -3.09546 D11 -2.95534 0.00005 -0.04486 -0.07874 -0.12369 -3.07904 D12 0.21245 -0.00123 -0.04167 -0.17925 -0.22117 -0.00872 D13 3.09713 0.00030 0.01935 0.01514 0.03465 3.13178 D14 -0.00371 0.00028 0.01797 0.01683 0.03495 0.03124 D15 0.04918 -0.00006 0.00479 -0.00390 0.00072 0.04991 D16 -3.05166 -0.00009 0.00340 -0.00222 0.00102 -3.05064 D17 -3.07142 -0.00087 -0.01735 -0.05878 -0.07588 3.13589 D18 0.04398 0.00041 -0.02032 0.04161 0.02104 0.06502 D19 -1.21376 0.00041 0.02070 0.05778 0.07848 -1.13528 D20 0.89199 0.00041 0.01984 0.05719 0.07701 0.96901 D21 2.98880 0.00022 0.01859 0.05448 0.07308 3.06188 D22 -0.02610 0.00053 0.01836 0.01759 0.03593 0.00984 D23 -3.10723 -0.00051 0.00508 0.02664 0.03174 -3.07549 D24 2.98193 -0.00008 -0.00118 -0.01245 -0.01362 2.96831 D25 -1.23196 -0.00014 -0.00197 -0.01222 -0.01419 -1.24615 D26 0.90750 0.00006 -0.00138 -0.01094 -0.01232 0.89518 D27 0.59886 -0.00039 -0.01211 -0.06059 -0.07270 0.52615 D28 -2.58276 -0.00036 -0.01064 -0.06233 -0.07298 -2.65574 D29 -2.56570 -0.00031 -0.01362 -0.05370 -0.06732 -2.63301 D30 0.53587 -0.00028 -0.01215 -0.05544 -0.06759 0.46828 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.613302 0.001800 NO RMS Displacement 0.112321 0.001200 NO Predicted change in Energy=-6.736481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482650 -0.755070 -0.336847 2 6 0 0.601908 -0.510773 0.140953 3 6 0 2.040523 -0.175306 0.203942 4 8 0 2.621189 -0.084600 -1.018401 5 6 0 -2.388554 0.138910 0.865204 6 8 0 -2.184594 1.464490 0.694656 7 6 0 4.018070 0.246888 -1.008972 8 1 0 4.168803 1.253684 -0.609067 9 1 0 4.577418 -0.464725 -0.395894 10 1 0 4.337074 0.196442 -2.050732 11 6 0 -2.068227 2.034437 -0.618533 12 1 0 -2.092215 3.115092 -0.467762 13 1 0 -1.121364 1.750677 -1.086450 14 1 0 -2.901443 1.736346 -1.262080 15 6 0 -1.464555 -1.186018 -1.102740 16 1 0 -1.709171 -1.867134 -1.917889 17 6 0 -0.049283 -0.836490 -0.993236 18 1 0 0.524808 -0.882868 -1.916412 19 1 0 -3.482440 -1.149012 -0.510405 20 1 0 0.120480 -0.523418 1.113896 21 8 0 2.630941 0.072523 1.238127 22 8 0 -2.551628 -0.305666 1.979420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.130890 0.000000 3 C 4.592132 1.478554 0.000000 4 O 5.192611 2.367112 1.356289 0.000000 5 C 1.500994 3.144756 4.489179 5.356813 0.000000 6 O 2.465620 3.460180 4.558656 5.331960 1.351980 7 C 6.611734 3.683279 2.357987 1.435706 6.676004 8 H 6.953490 4.049516 2.689344 2.086545 6.812864 9 H 7.066282 4.011858 2.622861 2.087784 7.104893 10 H 7.095872 4.388063 3.239737 2.022116 7.330761 11 C 2.834156 3.766236 4.737221 5.161476 2.428396 12 H 3.892008 4.558040 5.325169 5.723409 3.274488 13 H 2.948520 3.096828 3.920721 4.168882 2.830639 14 H 2.690464 4.392211 5.497878 5.820196 2.709280 15 C 1.344926 2.504595 3.874859 4.232438 2.545980 16 H 2.081982 3.379295 4.628678 4.768493 3.497340 17 C 2.521656 1.347785 2.497536 2.774417 3.142832 18 H 3.399435 2.092164 2.700729 2.416292 4.155611 19 H 1.088528 4.184915 5.653452 6.216536 2.178907 20 H 2.989080 1.085611 2.153083 3.315538 2.606871 21 O 5.414264 2.379285 1.216367 2.262012 5.033766 22 O 2.360469 3.656066 4.925157 5.982795 1.210668 6 7 8 9 10 6 O 0.000000 7 C 6.546598 0.000000 8 H 6.489205 1.093748 0.000000 9 H 7.115896 1.093220 1.779141 0.000000 10 H 7.188689 1.090674 1.795682 1.798165 0.000000 11 C 1.436261 6.355375 6.285715 7.103519 6.815959 12 H 2.020949 6.771638 6.533387 7.569958 7.236025 13 H 2.093967 5.355481 5.334863 6.153129 5.756738 14 H 2.101569 7.082528 7.116724 7.844001 7.442405 15 C 3.282421 5.667556 6.158781 6.125792 6.038939 16 H 4.260415 6.172237 6.782559 6.618491 6.390076 17 C 3.564133 4.209194 4.723204 4.679892 4.628755 18 H 4.434933 3.781888 4.421844 4.348616 3.964381 19 H 3.157051 7.645572 8.020237 8.089665 8.082552 20 H 3.072606 4.504570 4.745062 4.706082 5.320971 21 O 5.042054 2.646504 2.678112 2.597582 3.707133 22 O 2.217834 7.238560 7.368584 7.516031 7.996778 11 12 13 14 15 11 C 0.000000 12 H 1.091385 0.000000 13 H 1.093625 1.785204 0.000000 14 H 1.094193 1.785141 1.788779 0.000000 15 C 3.312130 4.392801 2.956726 3.260407 0.000000 16 H 4.127893 5.203092 3.758373 3.851839 1.090057 17 C 3.529696 4.479363 2.802049 3.850530 1.461902 18 H 4.113270 4.993103 3.214698 4.362067 2.170606 19 H 3.485116 4.485212 3.783478 3.037741 2.103353 20 H 3.786076 4.542732 3.399295 4.459127 2.804433 21 O 5.420191 5.871583 4.722251 6.294967 4.882280 22 O 3.529748 4.230998 3.959011 3.847013 3.384739 16 17 18 19 20 16 H 0.000000 17 C 2.161583 0.000000 18 H 2.441198 1.088111 0.000000 19 H 2.375120 3.481001 4.255083 0.000000 20 H 3.787468 2.137016 3.078222 4.001344 0.000000 21 O 5.706073 3.604009 3.911480 6.474792 2.583213 22 O 4.282165 3.921759 4.997513 2.788705 2.817217 21 22 21 O 0.000000 22 O 5.248958 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 2.313950 1.013717 0.565747 2 6 0 -0.650031 0.005788 0.602670 3 6 0 -2.042199 -0.423323 0.349977 4 8 0 -2.785916 0.521146 -0.278023 5 6 0 2.446694 -0.460274 0.315318 6 8 0 2.299486 -0.938016 -0.940843 7 6 0 -4.144783 0.147403 -0.551973 8 1 0 -4.176450 -0.680511 -1.266004 9 1 0 -4.651598 -0.158472 0.367107 10 1 0 -4.612476 1.037037 -0.975511 11 6 0 2.029859 -0.057255 -2.042844 12 1 0 2.139410 -0.672177 -2.937826 13 1 0 1.010457 0.335294 -1.990504 14 1 0 2.742849 0.771947 -2.079284 15 6 0 1.172655 1.723536 0.615010 16 1 0 1.256799 2.784777 0.849340 17 6 0 -0.188939 1.250801 0.370593 18 1 0 -0.891355 1.994787 0.000345 19 1 0 3.253274 1.498415 0.825811 20 1 0 -0.035515 -0.769781 1.049227 21 8 0 -2.462241 -1.535927 0.605368 22 8 0 2.741343 -1.215162 1.214787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6494997 0.4535543 0.4411840 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.9002691074 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.48D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948581 0.316394 -0.007328 -0.005923 Ang= 36.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.724805462 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0091 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 0.000591546 -0.000278472 0.000078427 2 6 0.000518667 -0.003629391 0.000846214 3 6 0.000609195 0.010577437 0.000063273 4 8 0.000331887 -0.003625410 -0.000817095 5 6 -0.002378802 -0.000024702 0.000758455 6 8 0.000987091 0.000599469 0.000115128 7 6 -0.000654526 0.000053771 0.000443372 8 1 0.000133020 -0.000111031 0.000048594 9 1 0.000261662 0.000163135 -0.000337633 10 1 0.000138925 0.000023010 0.000179283 11 6 -0.000138590 -0.000353835 0.000353239 12 1 -0.000079069 -0.000385052 0.000436703 13 1 -0.000200617 0.000095478 0.000207599 14 1 0.000005998 -0.000036951 0.000116146 15 6 -0.000784523 -0.000256531 -0.001079489 16 1 -0.000054686 0.000230626 0.000306214 17 6 0.000443167 0.000239683 0.000895288 18 1 0.000114922 -0.000039461 0.000084903 19 1 0.000550004 -0.000413718 0.000064414 20 1 -0.000524211 -0.000087087 -0.000398499 21 8 -0.000792475 -0.003991356 -0.000568712 22 8 0.000921414 0.001250390 -0.001795823 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577437 RMS 0.001635344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664022 RMS 0.000856147 Search for a local minimum. Step number 6 out of a maximum of 93 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 5 6 DE= -3.00D-04 DEPred=-6.74D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00226 0.00950 0.00993 0.01087 0.01152 Eigenvalues --- 0.01836 0.01890 0.02000 0.02025 0.02071 Eigenvalues --- 0.02080 0.02882 0.02933 0.04075 0.06256 Eigenvalues --- 0.09896 0.10122 0.10539 0.10594 0.15196 Eigenvalues --- 0.15894 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16012 0.16050 0.16117 0.16779 0.20903 Eigenvalues --- 0.21634 0.22021 0.22125 0.22588 0.24934 Eigenvalues --- 0.24991 0.25638 0.27089 0.27892 0.33303 Eigenvalues --- 0.33817 0.33871 0.33927 0.34058 0.34187 Eigenvalues --- 0.34247 0.34276 0.34304 0.34329 0.34540 Eigenvalues --- 0.34868 0.36152 0.37795 0.40792 0.46138 Eigenvalues --- 0.50363 0.57972 0.58593 1.01440 1.03085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.18331483D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66827 0.33173 Iteration 1 RMS(Cart)= 0.12023740 RMS(Int)= 0.00960661 Iteration 2 RMS(Cart)= 0.02267122 RMS(Int)= 0.00052912 Iteration 3 RMS(Cart)= 0.00062042 RMS(Int)= 0.00045729 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00045729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83647 0.00078 0.00289 -0.00576 -0.00287 2.83359 R2 2.54154 0.00014 -0.00021 0.00090 0.00070 2.54224 R3 2.05702 -0.00037 -0.00004 -0.00151 -0.00155 2.05547 R4 2.79406 0.00069 0.00200 -0.00479 -0.00278 2.79128 R5 2.54694 -0.00060 -0.00007 0.00010 0.00003 2.54698 R6 2.05151 -0.00012 -0.00008 -0.00122 -0.00129 2.05021 R7 2.56302 0.00029 -0.00174 0.00311 0.00137 2.56439 R8 2.29860 -0.00168 -0.00082 0.00188 0.00106 2.29966 R9 2.71309 -0.00009 -0.00013 -0.00206 -0.00218 2.71091 R10 2.55487 -0.00015 -0.00137 -0.00146 -0.00283 2.55204 R11 2.28783 -0.00224 -0.00040 -0.00101 -0.00141 2.28642 R12 2.71414 -0.00132 -0.00200 -0.00015 -0.00215 2.71199 R13 2.06688 -0.00007 0.00035 -0.00123 -0.00088 2.06600 R14 2.06589 -0.00016 -0.00023 -0.00002 -0.00025 2.06564 R15 2.06108 -0.00013 0.00024 -0.00153 -0.00129 2.05979 R16 2.06242 -0.00032 0.00009 -0.00208 -0.00200 2.06042 R17 2.06665 -0.00029 0.00018 -0.00107 -0.00088 2.06577 R18 2.06773 -0.00006 0.00020 -0.00043 -0.00023 2.06750 R19 2.05991 -0.00036 -0.00020 -0.00102 -0.00121 2.05870 R20 2.76259 0.00049 0.00135 -0.00445 -0.00310 2.75950 R21 2.05623 -0.00001 0.00063 -0.00304 -0.00241 2.05383 A1 2.21360 0.00103 -0.00104 0.00681 0.00577 2.21937 A2 1.98320 -0.00013 0.00167 -0.00348 -0.00181 1.98139 A3 2.08119 -0.00092 -0.00088 -0.00340 -0.00428 2.07691 A4 2.16613 -0.00042 -0.00393 0.01199 0.00797 2.17410 A5 1.97789 0.00088 0.00561 -0.01236 -0.00685 1.97105 A6 2.13780 -0.00044 -0.00236 0.00245 -0.00001 2.13779 A7 1.97506 -0.00008 -0.00071 0.00868 0.00562 1.98068 A8 2.15884 -0.00098 -0.00119 -0.00288 -0.00641 2.15242 A9 2.14697 0.00137 0.00256 0.00098 0.00118 2.14815 A10 2.01094 -0.00068 0.00117 -0.00821 -0.00704 2.00391 A11 2.08564 0.00181 0.00183 0.00001 0.00139 2.08703 A12 2.10584 -0.00021 -0.00134 0.00292 0.00112 2.10697 A13 2.09032 -0.00155 -0.00056 -0.00011 -0.00112 2.08919 A14 2.11372 0.00028 0.00110 -0.00749 -0.00638 2.10733 A15 1.92732 0.00011 -0.00032 0.00394 0.00362 1.93094 A16 1.92965 0.00049 0.00123 -0.00092 0.00031 1.92996 A17 1.84172 0.00013 0.00084 -0.00104 -0.00020 1.84152 A18 1.90036 -0.00021 -0.00009 -0.00198 -0.00207 1.89829 A19 1.92997 -0.00013 -0.00177 0.00339 0.00161 1.93158 A20 1.93467 -0.00038 0.00012 -0.00328 -0.00316 1.93151 A21 1.83883 -0.00077 0.00037 -0.00593 -0.00557 1.83326 A22 1.93733 0.00007 -0.00005 0.00157 0.00152 1.93885 A23 1.94760 0.00000 0.00092 -0.00266 -0.00174 1.94585 A24 1.91246 0.00025 0.00000 0.00173 0.00173 1.91419 A25 1.91162 0.00025 -0.00023 0.00190 0.00166 1.91328 A26 1.91449 0.00018 -0.00096 0.00316 0.00220 1.91669 A27 2.04451 -0.00024 0.00047 -0.00431 -0.00386 2.04065 A28 2.23138 0.00020 -0.00297 0.00958 0.00659 2.23797 A29 2.00717 0.00005 0.00247 -0.00506 -0.00261 2.00456 A30 2.20007 0.00029 -0.00170 0.00648 0.00478 2.20485 A31 2.05935 -0.00028 0.00063 -0.00518 -0.00455 2.05480 A32 2.02309 -0.00001 0.00107 -0.00133 -0.00026 2.02283 D1 1.32868 -0.00010 0.02093 -0.08665 -0.06573 1.26296 D2 -1.86969 0.00068 0.01956 -0.02912 -0.00955 -1.87924 D3 -1.92414 -0.00036 0.01827 -0.08764 -0.06938 -1.99351 D4 1.16067 0.00042 0.01690 -0.03011 -0.01320 1.14747 D5 3.09890 0.00008 -0.00208 0.00446 0.00238 3.10128 D6 -0.06059 0.00034 -0.00387 0.01997 0.01610 -0.04450 D7 0.07411 0.00030 0.00057 0.00545 0.00602 0.08014 D8 -3.08538 0.00055 -0.00123 0.02097 0.01974 -3.06564 D9 0.11741 -0.00266 0.05171 -0.30637 -0.25455 -0.13714 D10 -3.09546 0.00204 0.08405 -0.20217 -0.11825 3.06947 D11 -3.07904 -0.00233 0.04103 -0.26434 -0.22318 2.98097 D12 -0.00872 0.00238 0.07337 -0.16014 -0.08688 -0.09560 D13 3.13178 0.00037 -0.01150 0.04169 0.03018 -3.12122 D14 0.03124 0.00035 -0.01160 0.04268 0.03108 0.06231 D15 0.04991 -0.00004 -0.00024 -0.00367 -0.00390 0.04601 D16 -3.05064 -0.00006 -0.00034 -0.00267 -0.00301 -3.05364 D17 3.13589 0.00210 0.02517 0.02319 0.04846 -3.09883 D18 0.06502 -0.00246 -0.00698 -0.08002 -0.08710 -0.02208 D19 -1.13528 0.00013 -0.02603 0.10385 0.07782 -1.05746 D20 0.96901 0.00026 -0.02555 0.10336 0.07781 1.04682 D21 3.06188 0.00015 -0.02424 0.09833 0.07409 3.13597 D22 0.00984 0.00077 -0.01192 0.07717 0.06523 0.07506 D23 -3.07549 -0.00004 -0.01053 0.02006 0.00956 -3.06593 D24 2.96831 -0.00009 0.00452 -0.02170 -0.01717 2.95113 D25 -1.24615 -0.00020 0.00471 -0.02229 -0.01759 -1.26374 D26 0.89518 0.00007 0.00409 -0.01899 -0.01491 0.88027 D27 0.52615 -0.00006 0.02412 -0.09156 -0.06744 0.45871 D28 -2.65574 -0.00004 0.02421 -0.09262 -0.06841 -2.72415 D29 -2.63301 0.00019 0.02233 -0.07632 -0.05398 -2.68700 D30 0.46828 0.00020 0.02242 -0.07738 -0.05495 0.41332 Item Value Threshold Converged? Maximum Force 0.002664 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.599721 0.001800 NO RMS Displacement 0.137473 0.001200 NO Predicted change in Energy=-6.229846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481959 -0.778793 -0.353019 2 6 0 0.594012 -0.404710 0.084895 3 6 0 2.014882 -0.005248 0.142556 4 8 0 2.678295 -0.196748 -1.025650 5 6 0 -2.412806 0.079434 0.874614 6 8 0 -2.187845 1.405142 0.749364 7 6 0 4.074516 0.130227 -0.985732 8 1 0 4.216187 1.185200 -0.736287 9 1 0 4.590820 -0.479815 -0.239998 10 1 0 4.452502 -0.082858 -1.985634 11 6 0 -2.105709 2.016048 -0.546639 12 1 0 -2.120769 3.089291 -0.354960 13 1 0 -1.174318 1.745253 -1.050794 14 1 0 -2.959790 1.742735 -1.173409 15 6 0 -1.459159 -1.147996 -1.145098 16 1 0 -1.694110 -1.810424 -1.977451 17 6 0 -0.052672 -0.769717 -1.039888 18 1 0 0.524511 -0.827548 -1.958982 19 1 0 -3.465655 -1.209089 -0.527093 20 1 0 0.113464 -0.398989 1.057575 21 8 0 2.557615 0.389882 1.157555 22 8 0 -2.556923 -0.402867 1.974853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129425 0.000000 3 C 4.589721 1.477080 0.000000 4 O 5.236357 2.370822 1.357017 0.000000 5 C 1.499473 3.146269 4.488596 5.441194 0.000000 6 O 2.464006 3.384643 4.474408 5.421812 1.350481 7 C 6.649361 3.680531 2.352335 1.434552 6.748986 8 H 6.990660 4.040088 2.652410 2.087731 6.910953 9 H 7.079997 4.010695 2.647078 2.086894 7.113782 10 H 7.157968 4.390743 3.236852 2.020483 7.439073 11 C 2.826692 3.680680 4.641110 5.292695 2.421724 12 H 3.884911 4.446522 5.189153 5.854818 3.264411 13 H 2.927050 3.006514 3.828751 4.314468 2.831254 14 H 2.694340 4.338705 5.434572 5.964180 2.694469 15 C 1.345295 2.506166 3.877226 4.247078 2.548580 16 H 2.079362 3.385971 4.637856 4.756869 3.496049 17 C 2.524541 1.347801 2.501473 2.790462 3.155410 18 H 3.408864 2.088314 2.704412 2.430598 4.180875 19 H 1.087710 4.183593 5.651012 6.246720 2.175675 20 H 2.978296 1.084927 2.146551 3.310451 2.577673 21 O 5.389335 2.374387 1.216927 2.263864 4.988137 22 O 2.359223 3.674281 4.941337 6.037633 1.209922 6 7 8 9 10 6 O 0.000000 7 C 6.622169 0.000000 8 H 6.577777 1.093280 0.000000 9 H 7.105082 1.093088 1.777338 0.000000 10 H 7.334068 1.089992 1.795741 1.795537 0.000000 11 C 1.435122 6.476443 6.379079 7.153102 7.034646 12 H 2.015040 6.894599 6.627819 7.602445 7.478604 13 H 2.093676 5.492067 5.428639 6.232587 5.989743 14 H 2.099267 7.219202 7.210865 7.926078 7.676886 15 C 3.261668 5.681620 6.149836 6.153691 6.065373 16 H 4.244898 6.166577 6.741354 6.655044 6.384778 17 C 3.534176 4.224513 4.705001 4.720793 4.654331 18 H 4.435867 3.803562 4.378882 4.428397 3.998048 19 H 3.177474 7.671916 8.049042 8.094507 8.129757 20 H 2.940391 4.488330 4.749730 4.662290 5.309267 21 O 4.869985 2.638577 2.640082 2.615999 3.700503 22 O 2.215162 7.281843 7.466409 7.483430 8.057289 11 12 13 14 15 11 C 0.000000 12 H 1.090329 0.000000 13 H 1.093157 1.785047 0.000000 14 H 1.094072 1.785225 1.789679 0.000000 15 C 3.284411 4.360808 2.908766 3.257150 0.000000 16 H 4.105914 5.178969 3.711026 3.856601 1.089415 17 C 3.495533 4.431489 2.753776 3.844683 1.460263 18 H 4.122961 4.991194 3.214052 4.400436 2.167958 19 H 3.500192 4.507152 3.775265 3.063804 2.100402 20 H 3.651114 4.376659 3.271295 4.359950 2.808188 21 O 5.224489 5.609081 4.543254 6.140469 4.878703 22 O 3.523162 4.220596 3.959868 3.831118 3.390339 16 17 18 19 20 16 H 0.000000 17 C 2.157872 0.000000 18 H 2.426657 1.086838 0.000000 19 H 2.367174 3.479146 4.256442 0.000000 20 H 3.804057 2.136444 3.074449 3.997189 0.000000 21 O 5.722479 3.603751 3.915157 6.455580 2.570250 22 O 4.283267 3.936308 5.015043 2.781280 2.823540 21 22 21 O 0.000000 22 O 5.239745 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 2.311044 1.119135 0.389506 2 6 0 -0.639835 0.083196 0.501079 3 6 0 -2.014266 -0.412601 0.284541 4 8 0 -2.857474 0.529282 -0.208764 5 6 0 2.472235 -0.371424 0.415351 6 8 0 2.294420 -1.080927 -0.719896 7 6 0 -4.213768 0.093756 -0.378235 8 1 0 -4.264837 -0.743371 -1.079572 9 1 0 -4.638122 -0.222448 0.578206 10 1 0 -4.750467 0.957594 -0.770436 11 6 0 2.043721 -0.417834 -1.967707 12 1 0 2.139356 -1.195750 -2.725677 13 1 0 1.034120 0.000445 -1.994948 14 1 0 2.777442 0.371437 -2.156646 15 6 0 1.162334 1.810473 0.278437 16 1 0 1.234809 2.896810 0.316439 17 6 0 -0.191619 1.291359 0.106096 18 1 0 -0.905096 1.969710 -0.354349 19 1 0 3.234647 1.659173 0.585542 20 1 0 -0.016007 -0.622102 1.040022 21 8 0 -2.375286 -1.535067 0.585616 22 8 0 2.760226 -0.944270 1.441421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6934022 0.4547891 0.4353077 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.7054008175 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997129 0.075637 -0.001678 -0.003209 Ang= 8.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.724610148 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0091 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 -0.001830304 0.000105206 -0.000163635 2 6 -0.001555955 0.000963685 0.000386146 3 6 0.005322678 -0.007068710 0.003146449 4 8 -0.002052891 0.002385186 -0.000152928 5 6 0.004361412 -0.001126068 0.001238380 6 8 -0.000686867 0.000833098 -0.000326829 7 6 0.000254703 0.000483971 -0.000225307 8 1 0.000190023 0.000093061 -0.000132920 9 1 0.000002800 -0.000180696 0.000050961 10 1 0.000278272 0.000018791 -0.000296378 11 6 -0.000666284 0.000608117 0.000453654 12 1 -0.000041569 0.000482274 -0.000198408 13 1 -0.000180717 0.000174053 0.000170912 14 1 0.000073439 0.000158020 -0.000109611 15 6 -0.000245383 -0.001419645 -0.000458222 16 1 -0.000144895 -0.000263554 0.000274897 17 6 0.001478816 0.000497640 0.000907622 18 1 0.000271751 0.000479749 -0.000960402 19 1 0.000032642 -0.000461839 -0.000418883 20 1 -0.000999522 0.000875950 -0.000170038 21 8 -0.002042876 0.001850345 -0.002427169 22 8 -0.001819274 0.000511364 -0.000588291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007068710 RMS 0.001540736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260306 RMS 0.001133826 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.95D-04 DEPred=-6.23D-04 R=-3.14D-01 Trust test=-3.14D-01 RLast= 4.43D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56732. Iteration 1 RMS(Cart)= 0.07738525 RMS(Int)= 0.00295696 Iteration 2 RMS(Cart)= 0.00503971 RMS(Int)= 0.00013455 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00013434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83359 0.00151 0.00163 0.00000 0.00163 2.83522 R2 2.54224 0.00096 -0.00040 0.00000 -0.00040 2.54184 R3 2.05547 0.00022 0.00088 0.00000 0.00088 2.05635 R4 2.79128 0.00122 0.00158 0.00000 0.00158 2.79286 R5 2.54698 -0.00030 -0.00002 0.00000 -0.00002 2.54696 R6 2.05021 0.00029 0.00073 0.00000 0.00073 2.05095 R7 2.56439 -0.00039 -0.00078 0.00000 -0.00078 2.56361 R8 2.29966 -0.00233 -0.00060 0.00000 -0.00060 2.29906 R9 2.71091 0.00078 0.00124 0.00000 0.00124 2.71215 R10 2.55204 0.00196 0.00161 0.00000 0.00161 2.55365 R11 2.28642 -0.00052 0.00080 0.00000 0.00080 2.28722 R12 2.71199 0.00027 0.00122 0.00000 0.00122 2.71321 R13 2.06600 0.00008 0.00050 0.00000 0.00050 2.06650 R14 2.06564 0.00014 0.00014 0.00000 0.00014 2.06578 R15 2.05979 0.00037 0.00073 0.00000 0.00073 2.06052 R16 2.06042 0.00044 0.00113 0.00000 0.00113 2.06156 R17 2.06577 -0.00028 0.00050 0.00000 0.00050 2.06627 R18 2.06750 -0.00003 0.00013 0.00000 0.00013 2.06763 R19 2.05870 -0.00002 0.00069 0.00000 0.00069 2.05938 R20 2.75950 0.00122 0.00176 0.00000 0.00176 2.76125 R21 2.05383 0.00093 0.00136 0.00000 0.00136 2.05519 A1 2.21937 0.00132 -0.00328 0.00000 -0.00328 2.21610 A2 1.98139 -0.00003 0.00103 0.00000 0.00103 1.98242 A3 2.07691 -0.00131 0.00243 0.00000 0.00243 2.07934 A4 2.17410 -0.00218 -0.00452 0.00000 -0.00448 2.16962 A5 1.97105 0.00177 0.00388 0.00000 0.00392 1.97497 A6 2.13779 0.00042 0.00001 0.00000 0.00004 2.13783 A7 1.98068 -0.00128 -0.00319 0.00000 -0.00249 1.97819 A8 2.15242 0.00031 0.00364 0.00000 0.00433 2.15676 A9 2.14815 0.00123 -0.00067 0.00000 0.00003 2.14817 A10 2.00391 0.00134 0.00399 0.00000 0.00399 2.00790 A11 2.08703 0.00272 -0.00079 0.00000 -0.00068 2.08635 A12 2.10697 -0.00137 -0.00064 0.00000 -0.00053 2.10644 A13 2.08919 -0.00135 0.00064 0.00000 0.00075 2.08994 A14 2.10733 0.00326 0.00362 0.00000 0.00362 2.11095 A15 1.93094 0.00030 -0.00205 0.00000 -0.00205 1.92889 A16 1.92996 -0.00021 -0.00017 0.00000 -0.00017 1.92979 A17 1.84152 0.00020 0.00011 0.00000 0.00011 1.84163 A18 1.89829 0.00004 0.00117 0.00000 0.00117 1.89946 A19 1.93158 -0.00024 -0.00092 0.00000 -0.00092 1.93067 A20 1.93151 -0.00009 0.00179 0.00000 0.00179 1.93330 A21 1.83326 0.00035 0.00316 0.00000 0.00316 1.83642 A22 1.93885 -0.00010 -0.00086 0.00000 -0.00086 1.93799 A23 1.94585 0.00026 0.00099 0.00000 0.00099 1.94684 A24 1.91419 -0.00019 -0.00098 0.00000 -0.00098 1.91321 A25 1.91328 -0.00026 -0.00094 0.00000 -0.00094 1.91234 A26 1.91669 -0.00006 -0.00125 0.00000 -0.00125 1.91544 A27 2.04065 -0.00082 0.00219 0.00000 0.00220 2.04284 A28 2.23797 0.00119 -0.00374 0.00000 -0.00373 2.23424 A29 2.00456 -0.00037 0.00148 0.00000 0.00149 2.00605 A30 2.20485 0.00066 -0.00271 0.00000 -0.00271 2.20214 A31 2.05480 -0.00022 0.00258 0.00000 0.00258 2.05738 A32 2.02283 -0.00045 0.00015 0.00000 0.00015 2.02298 D1 1.26296 0.00212 0.03729 0.00000 0.03729 1.30025 D2 -1.87924 -0.00054 0.00542 0.00000 0.00541 -1.87383 D3 -1.99351 0.00173 0.03936 0.00000 0.03936 -1.95415 D4 1.14747 -0.00093 0.00749 0.00000 0.00749 1.15496 D5 3.10128 0.00005 -0.00135 0.00000 -0.00135 3.09993 D6 -0.04450 0.00023 -0.00913 0.00000 -0.00913 -0.05363 D7 0.08014 0.00037 -0.00342 0.00000 -0.00342 0.07672 D8 -3.06564 0.00056 -0.01120 0.00000 -0.01120 -3.07684 D9 -0.13714 0.00266 0.14441 0.00000 0.14438 0.00724 D10 3.06947 -0.00179 0.06708 0.00000 0.06710 3.13658 D11 2.98097 0.00280 0.12661 0.00000 0.12659 3.10757 D12 -0.09560 -0.00165 0.04929 0.00000 0.04932 -0.04628 D13 -3.12122 -0.00040 -0.01712 0.00000 -0.01713 -3.13835 D14 0.06231 -0.00014 -0.01763 0.00000 -0.01764 0.04468 D15 0.04601 -0.00057 0.00221 0.00000 0.00222 0.04822 D16 -3.05364 -0.00031 0.00171 0.00000 0.00171 -3.05193 D17 -3.09883 -0.00249 -0.02749 0.00000 -0.02755 -3.12638 D18 -0.02208 0.00190 0.04941 0.00000 0.04947 0.02739 D19 -1.05746 -0.00005 -0.04415 0.00000 -0.04415 -1.10161 D20 1.04682 0.00006 -0.04414 0.00000 -0.04414 1.00267 D21 3.13597 -0.00004 -0.04203 0.00000 -0.04203 3.09394 D22 0.07506 -0.00032 -0.03701 0.00000 -0.03700 0.03806 D23 -3.06593 0.00231 -0.00542 0.00000 -0.00543 -3.07136 D24 2.95113 -0.00005 0.00974 0.00000 0.00974 2.96087 D25 -1.26374 -0.00012 0.00998 0.00000 0.00998 -1.25376 D26 0.88027 -0.00008 0.00846 0.00000 0.00846 0.88873 D27 0.45871 0.00048 0.03826 0.00000 0.03826 0.49697 D28 -2.72415 0.00023 0.03881 0.00000 0.03881 -2.68534 D29 -2.68700 0.00066 0.03062 0.00000 0.03062 -2.65637 D30 0.41332 0.00041 0.03118 0.00000 0.03118 0.44450 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.337192 0.001800 NO RMS Displacement 0.077919 0.001200 NO Predicted change in Energy=-2.703320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482335 -0.765520 -0.345055 2 6 0 0.598311 -0.464260 0.119846 3 6 0 2.029366 -0.100478 0.182935 4 8 0 2.646075 -0.133333 -1.024941 5 6 0 -2.401282 0.112567 0.868782 6 8 0 -2.188534 1.438592 0.718809 7 6 0 4.043025 0.195097 -1.002984 8 1 0 4.189259 1.225541 -0.667361 9 1 0 4.584639 -0.475268 -0.330474 10 1 0 4.387509 0.073329 -2.030325 11 6 0 -2.085173 2.026804 -0.586854 12 1 0 -2.105998 3.104379 -0.417966 13 1 0 -1.144057 1.748914 -1.069191 14 1 0 -2.926426 1.739506 -1.224739 15 6 0 -1.460634 -1.169048 -1.121295 16 1 0 -1.699530 -1.841779 -1.944690 17 6 0 -0.049373 -0.806609 -1.011457 18 1 0 0.527291 -0.857249 -1.932153 19 1 0 -3.474953 -1.175551 -0.520292 20 1 0 0.116038 -0.469673 1.092108 21 8 0 2.599548 0.211447 1.211396 22 8 0 -2.557676 -0.348997 1.976679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.130059 0.000000 3 C 4.590915 1.477916 0.000000 4 O 5.211765 2.369259 1.356604 0.000000 5 C 1.500336 3.145026 4.488475 5.396523 0.000000 6 O 2.465002 3.427258 4.521789 5.374481 1.351331 7 C 6.628422 3.682601 2.355545 1.435206 6.711140 8 H 6.969818 4.045989 2.673288 2.087060 6.858109 9 H 7.072947 4.011699 2.633150 2.087399 7.112444 10 H 7.123100 4.389790 3.238760 2.021410 7.382007 11 C 2.830773 3.729063 4.695459 5.219466 2.425511 12 H 3.888838 4.509735 5.266254 5.782162 3.270145 13 H 2.939003 3.057415 3.880551 4.232010 2.830898 14 H 2.691880 4.369012 5.470554 5.882195 2.702876 15 C 1.345086 2.505277 3.875946 4.236395 2.547108 16 H 2.080853 3.382298 4.632880 4.759097 3.496791 17 C 2.522912 1.347792 2.499269 2.778294 3.148278 18 H 3.403695 2.090499 2.702319 2.415850 4.166812 19 H 1.088174 4.184159 5.652241 6.229596 2.177509 20 H 2.984042 1.085315 2.150284 3.316038 2.593410 21 O 5.403937 2.377606 1.216609 2.263238 5.013527 22 O 2.360004 3.663518 4.931555 6.011261 1.210345 6 7 8 9 10 6 O 0.000000 7 C 6.583553 0.000000 8 H 6.530168 1.093545 0.000000 9 H 7.116159 1.093163 1.778361 0.000000 10 H 7.257135 1.090379 1.795708 1.797028 0.000000 11 C 1.435768 6.409612 6.325899 7.128288 6.913413 12 H 2.018394 6.827639 6.574381 7.588554 7.345243 13 H 2.093842 5.415214 5.373978 6.189559 5.859145 14 H 2.100574 7.141962 7.155963 7.881690 7.544452 15 C 3.273470 5.671433 6.153162 6.136127 6.047364 16 H 4.253726 6.165437 6.761498 6.630523 6.381772 17 C 3.551162 4.213218 4.713176 4.695486 4.636626 18 H 4.435559 3.785653 4.398604 4.378739 3.972014 19 H 3.166068 7.657131 8.032871 8.092185 8.102975 20 H 3.015274 4.500283 4.749800 4.689581 5.318825 21 O 4.967318 2.643364 2.661822 2.605673 3.704678 22 O 2.216749 7.262485 7.415608 7.506769 8.029323 11 12 13 14 15 11 C 0.000000 12 H 1.090928 0.000000 13 H 1.093422 1.785136 0.000000 14 H 1.094141 1.785178 1.789169 0.000000 15 C 3.299871 4.378738 2.935547 3.258671 0.000000 16 H 4.118055 5.192358 3.737395 3.853467 1.089779 17 C 3.514684 4.458449 2.780713 3.847809 1.461193 18 H 4.117349 4.992141 3.214062 4.378554 2.169460 19 H 3.491560 4.494697 3.779796 3.048718 2.102077 20 H 3.727820 4.471198 3.343826 4.416429 2.806095 21 O 5.336275 5.758996 4.645369 6.229455 4.881833 22 O 3.526951 4.226599 3.959403 3.840169 3.387245 16 17 18 19 20 16 H 0.000000 17 C 2.159982 0.000000 18 H 2.434787 1.087560 0.000000 19 H 2.371687 3.480224 4.255893 0.000000 20 H 3.794879 2.136789 3.076605 3.999164 0.000000 21 O 5.714778 3.604760 3.913855 6.466998 2.577979 22 O 4.282750 3.928098 5.005428 2.785579 2.818826 21 22 21 O 0.000000 22 O 5.243731 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 2.312035 1.070519 0.477725 2 6 0 -0.644936 0.047420 0.560557 3 6 0 -2.029047 -0.415828 0.328446 4 8 0 -2.818651 0.520666 -0.254545 5 6 0 2.459276 -0.418336 0.365308 6 8 0 2.298825 -1.014819 -0.836590 7 6 0 -4.177087 0.115624 -0.479063 8 1 0 -4.215977 -0.724791 -1.177656 9 1 0 -4.648682 -0.184358 0.460413 10 1 0 -4.675959 0.988752 -0.900609 11 6 0 2.035320 -0.239868 -2.016186 12 1 0 2.139268 -0.938921 -2.847236 13 1 0 1.019506 0.164456 -2.001419 14 1 0 2.756048 0.575351 -2.130699 15 6 0 1.166326 1.774625 0.448731 16 1 0 1.243883 2.853077 0.584910 17 6 0 -0.191390 1.275861 0.241541 18 1 0 -0.899896 1.986546 -0.177666 19 1 0 3.244082 1.584300 0.704531 20 1 0 -0.025044 -0.692012 1.057429 21 8 0 -2.422935 -1.530083 0.617281 22 8 0 2.752735 -1.084827 1.332060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695619 0.4539739 0.4383965 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.2298730124 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.47D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 0.038857 -0.000843 -0.001614 Ang= 4.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999324 -0.036726 0.000846 0.001602 Ang= -4.21 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725070878 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0091 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 -0.000454665 -0.000107748 -0.000012989 2 6 -0.000229345 -0.001506526 0.000902216 3 6 0.002628451 0.002751226 0.000476267 4 8 -0.000672860 -0.001042304 -0.000033549 5 6 0.000540763 -0.000483021 0.000989035 6 8 0.000271351 0.000661628 -0.000067068 7 6 -0.000307332 0.000274496 0.000178923 8 1 0.000158395 -0.000009858 -0.000022797 9 1 0.000157644 -0.000003021 -0.000180845 10 1 0.000180014 0.000038717 -0.000026526 11 6 -0.000371490 0.000059620 0.000394412 12 1 -0.000060409 -0.000016640 0.000155687 13 1 -0.000191514 0.000122855 0.000188381 14 1 0.000038624 0.000045903 0.000016673 15 6 -0.000545455 -0.000766464 -0.000788438 16 1 -0.000095792 0.000021980 0.000293680 17 6 0.000863148 0.000342705 0.000837959 18 1 0.000170178 0.000185774 -0.000335739 19 1 0.000326593 -0.000433483 -0.000148312 20 1 -0.000720543 0.000331176 -0.000296933 21 8 -0.001418252 -0.001421675 -0.001220979 22 8 -0.000267505 0.000954660 -0.001299058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751226 RMS 0.000727455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165489 RMS 0.000630311 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00961 0.00991 0.01086 0.01158 Eigenvalues --- 0.01819 0.01887 0.02004 0.02022 0.02069 Eigenvalues --- 0.02077 0.02903 0.02937 0.06027 0.06656 Eigenvalues --- 0.09896 0.10114 0.10536 0.10608 0.15144 Eigenvalues --- 0.15888 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16033 0.16054 0.16101 0.16731 0.20780 Eigenvalues --- 0.21686 0.22021 0.22098 0.22596 0.24957 Eigenvalues --- 0.24999 0.25340 0.26669 0.28215 0.33240 Eigenvalues --- 0.33812 0.33870 0.33919 0.34061 0.34184 Eigenvalues --- 0.34258 0.34278 0.34302 0.34343 0.34539 Eigenvalues --- 0.34939 0.36101 0.37812 0.40778 0.46119 Eigenvalues --- 0.50621 0.57944 0.58667 1.01407 1.02588 RFO step: Lambda=-2.39724126D-04 EMin= 3.37786839D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.05896261 RMS(Int)= 0.00049836 Iteration 2 RMS(Cart)= 0.00099157 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83522 0.00109 0.00000 0.00326 0.00326 2.83849 R2 2.54184 0.00049 0.00000 0.00048 0.00048 2.54232 R3 2.05635 -0.00011 0.00000 -0.00048 -0.00048 2.05587 R4 2.79286 0.00081 0.00000 0.00288 0.00288 2.79574 R5 2.54696 -0.00045 0.00000 -0.00100 -0.00100 2.54596 R6 2.05095 0.00005 0.00000 0.00004 0.00004 2.05098 R7 2.56361 -0.00013 0.00000 -0.00042 -0.00042 2.56319 R8 2.29906 -0.00206 0.00000 -0.00227 -0.00227 2.29678 R9 2.71215 0.00025 0.00000 0.00052 0.00052 2.71267 R10 2.55365 0.00073 0.00000 0.00079 0.00079 2.55444 R11 2.28722 -0.00152 0.00000 -0.00176 -0.00176 2.28546 R12 2.71321 -0.00064 0.00000 -0.00235 -0.00235 2.71086 R13 2.06650 0.00000 0.00000 0.00004 0.00004 2.06654 R14 2.06578 -0.00003 0.00000 -0.00025 -0.00025 2.06553 R15 2.06052 0.00008 0.00000 0.00015 0.00015 2.06067 R16 2.06156 0.00001 0.00000 -0.00017 -0.00017 2.06139 R17 2.06627 -0.00028 0.00000 -0.00064 -0.00064 2.06563 R18 2.06763 -0.00005 0.00000 -0.00010 -0.00010 2.06753 R19 2.05938 -0.00021 0.00000 -0.00071 -0.00071 2.05867 R20 2.76125 0.00079 0.00000 0.00238 0.00238 2.76364 R21 2.05519 0.00037 0.00000 0.00096 0.00096 2.05615 A1 2.21610 0.00112 0.00000 0.00402 0.00400 2.22009 A2 1.98242 -0.00007 0.00000 0.00038 0.00036 1.98278 A3 2.07934 -0.00107 0.00000 -0.00548 -0.00549 2.07384 A4 2.16962 -0.00110 0.00000 -0.00530 -0.00531 2.16430 A5 1.97497 0.00122 0.00000 0.00819 0.00817 1.98314 A6 2.13783 -0.00012 0.00000 -0.00251 -0.00253 2.13531 A7 1.97819 -0.00064 0.00000 -0.00268 -0.00272 1.97547 A8 2.15676 -0.00056 0.00000 -0.00270 -0.00273 2.15402 A9 2.14817 0.00121 0.00000 0.00555 0.00552 2.15369 A10 2.00790 0.00016 0.00000 0.00024 0.00024 2.00814 A11 2.08635 0.00217 0.00000 0.00740 0.00740 2.09375 A12 2.10644 -0.00072 0.00000 -0.00195 -0.00195 2.10449 A13 2.08994 -0.00147 0.00000 -0.00537 -0.00537 2.08457 A14 2.11095 0.00155 0.00000 0.00387 0.00387 2.11482 A15 1.92889 0.00020 0.00000 0.00150 0.00150 1.93039 A16 1.92979 0.00019 0.00000 0.00130 0.00130 1.93109 A17 1.84163 0.00014 0.00000 0.00084 0.00084 1.84248 A18 1.89946 -0.00010 0.00000 -0.00027 -0.00027 1.89919 A19 1.93067 -0.00017 0.00000 -0.00159 -0.00159 1.92908 A20 1.93330 -0.00025 0.00000 -0.00176 -0.00176 1.93154 A21 1.83642 -0.00028 0.00000 -0.00224 -0.00224 1.83418 A22 1.93799 -0.00001 0.00000 0.00018 0.00018 1.93817 A23 1.94684 0.00011 0.00000 0.00067 0.00067 1.94752 A24 1.91321 0.00006 0.00000 0.00038 0.00038 1.91359 A25 1.91234 0.00003 0.00000 0.00023 0.00023 1.91257 A26 1.91544 0.00008 0.00000 0.00067 0.00067 1.91611 A27 2.04284 -0.00047 0.00000 -0.00153 -0.00154 2.04130 A28 2.23424 0.00059 0.00000 0.00063 0.00061 2.23485 A29 2.00605 -0.00011 0.00000 0.00099 0.00098 2.00703 A30 2.20214 0.00038 0.00000 0.00074 0.00074 2.20288 A31 2.05738 -0.00022 0.00000 -0.00069 -0.00070 2.05669 A32 2.02298 -0.00016 0.00000 -0.00020 -0.00020 2.02278 D1 1.30025 0.00084 0.00001 0.03474 0.03476 1.33500 D2 -1.87383 0.00015 0.00000 0.03761 0.03762 -1.83621 D3 -1.95415 0.00053 0.00001 0.02299 0.02298 -1.93116 D4 1.15496 -0.00017 0.00000 0.02586 0.02585 1.18081 D5 3.09993 0.00006 0.00000 -0.00223 -0.00222 3.09771 D6 -0.05363 0.00028 0.00000 0.00660 0.00661 -0.04702 D7 0.07672 0.00032 0.00000 0.00973 0.00972 0.08644 D8 -3.07684 0.00054 0.00000 0.01856 0.01855 -3.05829 D9 0.00724 -0.00036 0.00002 0.01233 0.01235 0.01959 D10 3.13658 0.00037 0.00001 0.02705 0.02703 -3.11957 D11 3.10757 -0.00011 0.00002 0.02257 0.02261 3.13018 D12 -0.04628 0.00062 0.00001 0.03729 0.03729 -0.00899 D13 -3.13835 0.00003 0.00000 -0.00126 -0.00127 -3.13963 D14 0.04468 0.00013 0.00000 0.00324 0.00322 0.04790 D15 0.04822 -0.00027 0.00000 -0.01265 -0.01263 0.03559 D16 -3.05193 -0.00017 0.00000 -0.00815 -0.00814 -3.06007 D17 -3.12638 0.00013 0.00000 -0.00237 -0.00235 -3.12873 D18 0.02739 -0.00058 0.00001 -0.01694 -0.01696 0.01043 D19 -1.10161 0.00005 -0.00001 0.00463 0.00462 -1.09699 D20 1.00267 0.00019 -0.00001 0.00613 0.00613 1.00880 D21 3.09394 0.00007 -0.00001 0.00523 0.00522 3.09916 D22 0.03806 0.00029 -0.00001 0.02262 0.02261 0.06068 D23 -3.07136 0.00097 0.00000 0.01972 0.01972 -3.05164 D24 2.96087 -0.00007 0.00000 -0.00437 -0.00437 2.95650 D25 -1.25376 -0.00016 0.00000 -0.00513 -0.00513 -1.25889 D26 0.88873 0.00001 0.00000 -0.00366 -0.00366 0.88507 D27 0.49697 0.00017 0.00001 0.02003 0.02004 0.51701 D28 -2.68534 0.00007 0.00001 0.01561 0.01561 -2.66973 D29 -2.65637 0.00038 0.00000 0.02870 0.02870 -2.62767 D30 0.44450 0.00028 0.00000 0.02427 0.02427 0.46877 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.219018 0.001800 NO RMS Displacement 0.058693 0.001200 NO Predicted change in Energy=-1.212125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461455 -0.754939 -0.350531 2 6 0 0.625464 -0.489270 0.134706 3 6 0 2.060498 -0.134789 0.196098 4 8 0 2.665101 -0.143290 -1.018051 5 6 0 -2.390490 0.136276 0.856487 6 8 0 -2.217963 1.468164 0.703079 7 6 0 4.063813 0.179187 -1.002992 8 1 0 4.219598 1.199618 -0.641974 9 1 0 4.611460 -0.511052 -0.356178 10 1 0 4.397138 0.084295 -2.036911 11 6 0 -2.173673 2.065868 -0.600242 12 1 0 -2.221898 3.140877 -0.421473 13 1 0 -1.240245 1.820240 -1.113285 14 1 0 -3.025601 1.757558 -1.213586 15 6 0 -1.436612 -1.168283 -1.117853 16 1 0 -1.674008 -1.850578 -1.933274 17 6 0 -0.022750 -0.813129 -1.001099 18 1 0 0.555989 -0.857691 -1.921409 19 1 0 -3.449308 -1.176756 -0.523118 20 1 0 0.137145 -0.495616 1.103961 21 8 0 2.639867 0.134245 1.230102 22 8 0 -2.516979 -0.322525 1.968325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.136097 0.000000 3 C 4.596896 1.479442 0.000000 4 O 5.205889 2.368263 1.356382 0.000000 5 C 1.502063 3.163582 4.507869 5.399171 0.000000 6 O 2.472159 3.498525 4.596925 5.422489 1.351749 7 C 6.624004 3.682857 2.355773 1.435484 6.716958 8 H 6.967188 4.046403 2.672961 2.088372 6.860710 9 H 7.077121 4.016169 2.637042 2.088453 7.135607 10 H 7.112559 4.389809 3.239477 2.022331 7.378776 11 C 2.846423 3.860576 4.837898 5.335605 2.427425 12 H 3.903819 4.647017 5.426813 5.918143 3.269439 13 H 2.950372 3.220589 4.053582 4.372213 2.835278 14 H 2.715836 4.494041 5.606834 6.002962 2.705018 15 C 1.345340 2.506416 3.876126 4.229021 2.551426 16 H 2.079801 3.378945 4.628682 4.751877 3.499100 17 C 2.524660 1.347264 2.496668 2.770111 3.155659 18 H 3.403408 2.090017 2.696289 2.403077 4.169702 19 H 1.087919 4.184391 5.653400 6.220852 2.179096 20 H 2.989234 1.085334 2.157243 3.319281 2.617149 21 O 5.414105 2.376233 1.215406 2.265359 5.044212 22 O 2.359483 3.642102 4.912162 5.983688 1.209414 6 7 8 9 10 6 O 0.000000 7 C 6.635726 0.000000 8 H 6.582057 1.093565 0.000000 9 H 7.188905 1.093030 1.778097 0.000000 10 H 7.292613 1.090457 1.794802 1.795893 0.000000 11 C 1.434523 6.529013 6.451825 7.262102 7.011862 12 H 2.015589 6.972799 6.731268 7.748266 7.467527 13 H 2.092622 5.553220 5.515178 6.344335 5.970484 14 H 2.099912 7.266044 7.289098 8.012892 7.653413 15 C 3.298054 5.664234 6.150295 6.131173 6.037073 16 H 4.273207 6.156944 6.760602 6.617301 6.372856 17 C 3.595481 4.205317 4.709314 4.688612 4.627493 18 H 4.471281 3.771397 4.392210 4.360844 3.956654 19 H 3.164708 7.649565 8.029532 8.089933 8.090026 20 H 3.092519 4.507031 4.752739 4.706563 5.324369 21 O 5.065137 2.648840 2.671187 2.611489 3.709969 22 O 2.212878 7.237905 7.383228 7.500234 8.000777 11 12 13 14 15 11 C 0.000000 12 H 1.090838 0.000000 13 H 1.093085 1.785028 0.000000 14 H 1.094087 1.785204 1.789270 0.000000 15 C 3.357218 4.435141 2.994971 3.330855 0.000000 16 H 4.167156 5.244077 3.786217 3.919617 1.089401 17 C 3.616045 4.561401 2.903362 3.958623 1.462453 18 H 4.212331 5.094605 3.324280 4.490916 2.170858 19 H 3.485370 4.489858 3.769648 3.044088 2.098744 20 H 3.847777 4.595227 3.489495 4.522254 2.804577 21 O 5.500136 5.950150 4.836250 6.379991 4.881306 22 O 3.524176 4.218218 3.964570 3.835362 3.377425 16 17 18 19 20 16 H 0.000000 17 C 2.161458 0.000000 18 H 2.441076 1.088069 0.000000 19 H 2.365220 3.478791 4.254341 0.000000 20 H 3.786951 2.134868 3.075613 3.996747 0.000000 21 O 5.705785 3.600737 3.906214 6.470746 2.583844 22 O 4.274111 3.908881 4.985937 2.793965 2.796688 21 22 21 O 0.000000 22 O 5.229405 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 2.289423 1.055561 0.539000 2 6 0 -0.671945 0.024060 0.576542 3 6 0 -2.055391 -0.428522 0.311973 4 8 0 -2.823883 0.520248 -0.278813 5 6 0 2.452152 -0.427627 0.366193 6 8 0 2.354319 -0.978717 -0.864236 7 6 0 -4.180240 0.128796 -0.538955 8 1 0 -4.211172 -0.706902 -1.243608 9 1 0 -4.678830 -0.171529 0.386208 10 1 0 -4.661585 1.008395 -0.967570 11 6 0 2.169445 -0.163773 -2.030232 12 1 0 2.318193 -0.838199 -2.874597 13 1 0 1.158116 0.249640 -2.063947 14 1 0 2.902662 0.647041 -2.074965 15 6 0 1.140189 1.754856 0.525234 16 1 0 1.211677 2.826103 0.709933 17 6 0 -0.214511 1.257867 0.287412 18 1 0 -0.918667 1.976841 -0.126272 19 1 0 3.210861 1.566187 0.810630 20 1 0 -0.053792 -0.725991 1.059511 21 8 0 -2.463036 -1.537361 0.597479 22 8 0 2.701075 -1.134032 1.315779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540470 0.4477025 0.4344911 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 680.1638635177 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.49D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.015926 0.006951 -0.000604 Ang= -1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725097141 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0091 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 -0.000303061 0.000374397 -0.000079996 2 6 -0.000548976 0.000165010 0.000067670 3 6 0.000227556 -0.000243436 0.000548655 4 8 0.000245299 0.000067934 0.000194401 5 6 0.001415431 -0.000243308 0.000369188 6 8 -0.000250520 -0.000029989 -0.000148528 7 6 -0.000079174 0.000109012 0.000018989 8 1 -0.000061654 -0.000001898 0.000052033 9 1 0.000039494 -0.000116803 -0.000013546 10 1 0.000023034 0.000014830 -0.000048767 11 6 0.000020962 -0.000504225 0.000384562 12 1 -0.000001180 0.000110278 -0.000207435 13 1 0.000251651 -0.000170078 -0.000210990 14 1 -0.000009372 -0.000082401 -0.000145436 15 6 -0.000020555 -0.000064826 0.000510654 16 1 -0.000052287 -0.000123034 0.000017678 17 6 -0.000040713 0.000545246 -0.000338913 18 1 -0.000066846 0.000086417 -0.000074271 19 1 -0.000212481 0.000143133 -0.000340511 20 1 -0.000143278 0.000047465 -0.000055686 21 8 0.000062512 0.000095964 -0.000643251 22 8 -0.000495841 -0.000179688 0.000143502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415431 RMS 0.000293489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200868 RMS 0.000505049 Search for a local minimum. Step number 9 out of a maximum of 93 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 5 7 6 8 9 DE= -2.63D-05 DEPred=-1.21D-04 R= 2.17D-01 Trust test= 2.17D-01 RLast= 1.05D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00346 0.00923 0.01067 0.01099 0.01187 Eigenvalues --- 0.01774 0.01968 0.02009 0.02048 0.02068 Eigenvalues --- 0.02290 0.02893 0.03479 0.05997 0.06750 Eigenvalues --- 0.09916 0.10091 0.10524 0.10620 0.15040 Eigenvalues --- 0.15707 0.15984 0.15994 0.15998 0.16002 Eigenvalues --- 0.16029 0.16045 0.16090 0.16761 0.21293 Eigenvalues --- 0.21577 0.22023 0.22207 0.22609 0.24873 Eigenvalues --- 0.25000 0.25788 0.27243 0.32902 0.33292 Eigenvalues --- 0.33801 0.33878 0.33886 0.34021 0.34176 Eigenvalues --- 0.34246 0.34272 0.34292 0.34507 0.34676 Eigenvalues --- 0.35847 0.36393 0.38103 0.40736 0.46567 Eigenvalues --- 0.51214 0.57870 0.59288 0.99683 1.02346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.08051296D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59012 0.40988 Iteration 1 RMS(Cart)= 0.03717042 RMS(Int)= 0.00021921 Iteration 2 RMS(Cart)= 0.00046899 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83849 -0.00046 -0.00134 0.00061 -0.00072 2.83776 R2 2.54232 -0.00063 -0.00020 -0.00026 -0.00046 2.54186 R3 2.05587 0.00019 0.00020 0.00013 0.00033 2.05620 R4 2.79574 0.00043 -0.00118 0.00215 0.00097 2.79671 R5 2.54596 0.00002 0.00041 -0.00066 -0.00025 2.54571 R6 2.05098 0.00001 -0.00001 0.00022 0.00020 2.05119 R7 2.56319 -0.00011 0.00017 0.00026 0.00043 2.56362 R8 2.29678 -0.00050 0.00093 -0.00159 -0.00066 2.29613 R9 2.71267 -0.00008 -0.00021 0.00057 0.00036 2.71303 R10 2.55444 -0.00063 -0.00032 0.00083 0.00051 2.55495 R11 2.28546 0.00025 0.00072 -0.00075 -0.00003 2.28543 R12 2.71086 -0.00010 0.00096 -0.00064 0.00033 2.71118 R13 2.06654 0.00001 -0.00001 -0.00002 -0.00003 2.06651 R14 2.06553 0.00009 0.00010 0.00007 0.00017 2.06570 R15 2.06067 0.00005 -0.00006 0.00021 0.00015 2.06082 R16 2.06139 0.00007 0.00007 0.00017 0.00024 2.06162 R17 2.06563 0.00035 0.00026 0.00013 0.00039 2.06602 R18 2.06753 0.00011 0.00004 0.00003 0.00008 2.06760 R19 2.05867 0.00008 0.00029 -0.00016 0.00013 2.05880 R20 2.76364 -0.00017 -0.00098 0.00121 0.00023 2.76387 R21 2.05615 0.00002 -0.00039 0.00067 0.00028 2.05643 A1 2.22009 -0.00128 -0.00164 -0.00044 -0.00207 2.21802 A2 1.98278 0.00070 -0.00015 0.00169 0.00155 1.98433 A3 2.07384 0.00060 0.00225 -0.00111 0.00115 2.07499 A4 2.16430 0.00011 0.00218 -0.00257 -0.00039 2.16391 A5 1.98314 0.00008 -0.00335 0.00425 0.00090 1.98404 A6 2.13531 -0.00019 0.00104 -0.00146 -0.00041 2.13489 A7 1.97547 0.00020 0.00111 -0.00169 -0.00056 1.97491 A8 2.15402 0.00035 0.00112 0.00022 0.00136 2.15538 A9 2.15369 -0.00056 -0.00226 0.00145 -0.00080 2.15289 A10 2.00814 -0.00011 -0.00010 0.00013 0.00003 2.00816 A11 2.09375 -0.00205 -0.00303 -0.00030 -0.00335 2.09041 A12 2.10449 0.00083 0.00080 0.00084 0.00163 2.10612 A13 2.08457 0.00122 0.00220 -0.00077 0.00141 2.08598 A14 2.11482 -0.00220 -0.00158 -0.00175 -0.00333 2.11149 A15 1.93039 -0.00009 -0.00061 0.00030 -0.00031 1.93008 A16 1.93109 -0.00002 -0.00053 0.00043 -0.00011 1.93098 A17 1.84248 0.00003 -0.00034 0.00039 0.00005 1.84253 A18 1.89919 0.00006 0.00011 0.00026 0.00037 1.89957 A19 1.92908 0.00004 0.00065 -0.00036 0.00029 1.92937 A20 1.93154 -0.00002 0.00072 -0.00103 -0.00031 1.93123 A21 1.83418 0.00040 0.00092 0.00043 0.00135 1.83553 A22 1.93817 -0.00010 -0.00007 -0.00046 -0.00054 1.93763 A23 1.94752 0.00000 -0.00028 0.00020 -0.00008 1.94744 A24 1.91359 -0.00005 -0.00016 0.00007 -0.00009 1.91350 A25 1.91257 -0.00007 -0.00009 0.00003 -0.00006 1.91250 A26 1.91611 -0.00016 -0.00027 -0.00023 -0.00050 1.91561 A27 2.04130 0.00043 0.00063 0.00027 0.00090 2.04220 A28 2.23485 -0.00097 -0.00025 -0.00155 -0.00180 2.23305 A29 2.00703 0.00054 -0.00040 0.00127 0.00087 2.00790 A30 2.20288 -0.00057 -0.00030 -0.00073 -0.00104 2.20185 A31 2.05669 0.00036 0.00029 0.00078 0.00106 2.05775 A32 2.02278 0.00021 0.00008 -0.00005 0.00003 2.02281 D1 1.33500 -0.00050 -0.01425 -0.00619 -0.02044 1.31457 D2 -1.83621 -0.00078 -0.01542 -0.01531 -0.03074 -1.86695 D3 -1.93116 -0.00020 -0.00942 -0.00482 -0.01424 -1.94540 D4 1.18081 -0.00049 -0.01060 -0.01395 -0.02454 1.15627 D5 3.09771 -0.00016 0.00091 -0.00124 -0.00033 3.09738 D6 -0.04702 -0.00048 -0.00271 -0.00399 -0.00670 -0.05372 D7 0.08644 -0.00047 -0.00399 -0.00284 -0.00683 0.07962 D8 -3.05829 -0.00078 -0.00760 -0.00560 -0.01320 -3.07148 D9 0.01959 0.00011 -0.00506 0.00479 -0.00027 0.01932 D10 -3.11957 -0.00009 -0.01108 0.01042 -0.00065 -3.12022 D11 3.13018 0.00009 -0.00927 0.01256 0.00328 3.13346 D12 -0.00899 -0.00010 -0.01529 0.01819 0.00290 -0.00609 D13 -3.13963 -0.00005 0.00052 0.00097 0.00150 -3.13812 D14 0.04790 -0.00013 -0.00132 0.00125 -0.00007 0.04783 D15 0.03559 -0.00004 0.00518 -0.00754 -0.00237 0.03322 D16 -3.06007 -0.00012 0.00334 -0.00727 -0.00394 -3.06401 D17 -3.12873 -0.00008 0.00096 -0.00486 -0.00390 -3.13264 D18 0.01043 0.00011 0.00695 -0.01049 -0.00352 0.00691 D19 -1.09699 0.00010 -0.00190 0.00991 0.00801 -1.08897 D20 1.00880 0.00010 -0.00251 0.01072 0.00821 1.01700 D21 3.09916 0.00008 -0.00214 0.00994 0.00780 3.10696 D22 0.06068 -0.00064 -0.00927 -0.00420 -0.01347 0.04721 D23 -3.05164 -0.00035 -0.00808 0.00479 -0.00329 -3.05493 D24 2.95650 0.00001 0.00179 -0.00282 -0.00103 2.95547 D25 -1.25889 0.00013 0.00210 -0.00273 -0.00063 -1.25952 D26 0.88507 -0.00015 0.00150 -0.00322 -0.00172 0.88335 D27 0.51701 0.00003 -0.00821 0.01095 0.00274 0.51975 D28 -2.66973 0.00012 -0.00640 0.01070 0.00431 -2.66543 D29 -2.62767 -0.00027 -0.01177 0.00824 -0.00353 -2.63119 D30 0.46877 -0.00019 -0.00995 0.00799 -0.00196 0.46682 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.142684 0.001800 NO RMS Displacement 0.037308 0.001200 NO Predicted change in Energy=-5.428224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473970 -0.759614 -0.345852 2 6 0 0.610455 -0.487920 0.135707 3 6 0 2.044470 -0.126953 0.195452 4 8 0 2.647045 -0.132606 -1.019977 5 6 0 -2.397837 0.129140 0.862189 6 8 0 -2.197404 1.457187 0.707030 7 6 0 4.043383 0.200937 -1.007986 8 1 0 4.192053 1.220333 -0.641141 9 1 0 4.598846 -0.489157 -0.367562 10 1 0 4.373766 0.114923 -2.043708 11 6 0 -2.112880 2.043584 -0.599626 12 1 0 -2.146392 3.121024 -0.431688 13 1 0 -1.172199 1.777112 -1.088910 14 1 0 -2.955464 1.744429 -1.230240 15 6 0 -1.450334 -1.173528 -1.114050 16 1 0 -1.688333 -1.854116 -1.930813 17 6 0 -0.037281 -0.813926 -0.999601 18 1 0 0.539912 -0.855506 -1.921195 19 1 0 -3.464538 -1.173914 -0.522149 20 1 0 0.121705 -0.493840 1.104866 21 8 0 2.625056 0.144877 1.227633 22 8 0 -2.554969 -0.324057 1.972398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.133592 0.000000 3 C 4.594516 1.479955 0.000000 4 O 5.203112 2.368449 1.356612 0.000000 5 C 1.501680 3.155686 4.499357 5.390908 0.000000 6 O 2.469667 3.463224 4.556831 5.383185 1.352020 7 C 6.620950 3.683416 2.356147 1.435673 6.707609 8 H 6.960119 4.043447 2.669678 2.088304 6.846704 9 H 7.078019 4.020018 2.640646 2.088612 7.130789 10 H 7.109081 4.390419 3.240056 2.022588 7.368788 11 C 2.837729 3.790222 4.756778 5.250655 2.425531 12 H 3.895386 4.576748 5.339100 5.823164 3.269360 13 H 2.946476 3.131759 3.952469 4.270644 2.832805 14 H 2.698928 4.423231 5.525758 5.912324 2.701549 15 C 1.345096 2.505754 3.876051 4.228579 2.549554 16 H 2.080207 3.379560 4.630109 4.752759 3.498222 17 C 2.523449 1.347132 2.496752 2.769515 3.150850 18 H 3.402115 2.090680 2.697162 2.403079 4.164987 19 H 1.088095 4.184368 5.653340 6.219614 2.179953 20 H 2.985423 1.085441 2.158394 3.320059 2.606739 21 O 5.412396 2.377257 1.215059 2.264780 5.036194 22 O 2.360202 3.663358 4.934696 6.004324 1.209397 6 7 8 9 10 6 O 0.000000 7 C 6.592941 0.000000 8 H 6.534434 1.093548 0.000000 9 H 7.150665 1.093120 1.778393 0.000000 10 H 7.249035 1.090537 1.795033 1.795839 0.000000 11 C 1.434697 6.439075 6.358589 7.177458 6.919659 12 H 2.016837 6.868213 6.620603 7.650867 7.358513 13 H 2.092557 5.449145 5.411627 6.241897 5.867900 14 H 2.100042 7.170469 7.190877 7.924690 7.552128 15 C 3.285590 5.664039 6.147418 6.133367 6.036930 16 H 4.264047 6.158525 6.759766 6.620837 6.374865 17 C 3.568848 4.204978 4.706800 4.690268 4.627122 18 H 4.443986 3.771516 4.391558 4.361529 3.956663 19 H 3.168470 7.648212 8.023090 8.093884 8.087970 20 H 3.056640 4.508483 4.749175 4.713052 5.325799 21 O 5.024868 2.648167 2.665408 2.615816 3.709522 22 O 2.214010 7.259240 7.398516 7.528595 8.020547 11 12 13 14 15 11 C 0.000000 12 H 1.090964 0.000000 13 H 1.093291 1.785243 0.000000 14 H 1.094127 1.785300 1.789155 0.000000 15 C 3.324667 4.403782 2.963826 3.285329 0.000000 16 H 4.140575 5.216245 3.763112 3.878911 1.089470 17 C 3.554357 4.500523 2.830105 3.887694 1.462578 18 H 4.145910 5.024704 3.248799 4.410751 2.171106 19 H 3.490742 4.493572 3.779496 3.045862 2.099372 20 H 3.786448 4.535693 3.412340 4.464475 2.803011 21 O 5.421439 5.863234 4.738112 6.304118 4.881647 22 O 3.523702 4.220799 3.962141 3.833526 3.386440 16 17 18 19 20 16 H 0.000000 17 C 2.162204 0.000000 18 H 2.441800 1.088217 0.000000 19 H 2.366836 3.479029 4.253743 0.000000 20 H 3.787075 2.134599 3.076158 3.996351 0.000000 21 O 5.707633 3.601098 3.906880 6.471793 2.586464 22 O 4.281027 3.925749 5.002079 2.787891 2.818869 21 22 21 O 0.000000 22 O 5.254258 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 2.301924 1.056365 0.518067 2 6 0 -0.657634 0.028555 0.581456 3 6 0 -2.042727 -0.425717 0.325683 4 8 0 -2.813774 0.520644 -0.266164 5 6 0 2.456537 -0.428343 0.354428 6 8 0 2.318730 -0.986848 -0.869107 7 6 0 -4.170265 0.126649 -0.522790 8 1 0 -4.200712 -0.716116 -1.218970 9 1 0 -4.669171 -0.164077 0.405370 10 1 0 -4.651537 1.002014 -0.960264 11 6 0 2.082905 -0.175776 -2.028807 12 1 0 2.207240 -0.849105 -2.878144 13 1 0 1.066673 0.227392 -2.025293 14 1 0 2.805285 0.642798 -2.101055 15 6 0 1.154302 1.757936 0.511244 16 1 0 1.229016 2.830474 0.687384 17 6 0 -0.202271 1.260913 0.283626 18 1 0 -0.908027 1.978225 -0.130605 19 1 0 3.228934 1.567376 0.769999 20 1 0 -0.035299 -0.719584 1.062256 21 8 0 -2.450045 -1.532634 0.617567 22 8 0 2.743961 -1.126523 1.299189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598819 0.4510512 0.4372073 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.2882255666 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.49D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002691 -0.004345 0.000386 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725155979 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0091 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 0.000009460 0.000049721 -0.000008770 2 6 -0.000147931 0.000333518 0.000089593 3 6 0.000149792 -0.000319461 0.000021845 4 8 0.000150669 0.000115295 0.000169854 5 6 -0.000216729 0.000244513 0.000078223 6 8 0.000219160 -0.000041889 -0.000226178 7 6 -0.000150189 0.000008823 0.000028138 8 1 -0.000022511 -0.000026002 0.000046915 9 1 0.000019086 -0.000060935 -0.000018852 10 1 -0.000017519 0.000016016 0.000001578 11 6 -0.000048711 -0.000027267 0.000260590 12 1 -0.000013932 0.000014288 -0.000053365 13 1 0.000024500 0.000027967 -0.000065698 14 1 0.000018524 -0.000001180 -0.000052121 15 6 0.000043453 -0.000066305 -0.000007619 16 1 -0.000006679 -0.000038752 0.000019962 17 6 -0.000071434 -0.000030031 -0.000251762 18 1 -0.000067211 0.000014145 0.000072295 19 1 0.000036619 -0.000051673 0.000079384 20 1 0.000078529 -0.000137751 -0.000039525 21 8 0.000030440 0.000165250 -0.000150895 22 8 -0.000017385 -0.000188290 0.000006410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333518 RMS 0.000115055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230905 RMS 0.000091866 Search for a local minimum. Step number 10 out of a maximum of 93 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 5 7 6 8 9 10 DE= -5.88D-05 DEPred=-5.43D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 7.1352D-01 1.6398D-01 Trust test= 1.08D+00 RLast= 5.47D-02 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00334 0.00761 0.01043 0.01096 0.01189 Eigenvalues --- 0.01898 0.01966 0.02025 0.02046 0.02066 Eigenvalues --- 0.02333 0.02906 0.03564 0.06420 0.06701 Eigenvalues --- 0.09916 0.10090 0.10522 0.10614 0.14942 Eigenvalues --- 0.15720 0.15985 0.15994 0.16001 0.16012 Eigenvalues --- 0.16037 0.16067 0.16090 0.16766 0.21332 Eigenvalues --- 0.21589 0.22028 0.22339 0.22852 0.24955 Eigenvalues --- 0.25144 0.25809 0.27332 0.33022 0.33323 Eigenvalues --- 0.33820 0.33864 0.33901 0.33971 0.34149 Eigenvalues --- 0.34237 0.34266 0.34285 0.34506 0.34740 Eigenvalues --- 0.35461 0.36222 0.37881 0.40657 0.46390 Eigenvalues --- 0.51330 0.57998 0.59406 0.99212 1.02363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.05654730D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91963 -0.00424 0.08461 Iteration 1 RMS(Cart)= 0.00687305 RMS(Int)= 0.00002667 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83776 -0.00003 -0.00022 0.00033 0.00011 2.83787 R2 2.54186 0.00001 0.00000 0.00010 0.00009 2.54196 R3 2.05620 -0.00003 0.00001 -0.00009 -0.00008 2.05612 R4 2.79671 0.00013 -0.00032 0.00089 0.00057 2.79727 R5 2.54571 0.00019 0.00010 0.00019 0.00030 2.54601 R6 2.05119 -0.00007 -0.00002 -0.00017 -0.00019 2.05100 R7 2.56362 -0.00021 0.00000 -0.00049 -0.00049 2.56314 R8 2.29613 -0.00008 0.00025 -0.00049 -0.00024 2.29589 R9 2.71303 -0.00018 -0.00007 -0.00038 -0.00046 2.71257 R10 2.55495 0.00002 -0.00011 0.00017 0.00006 2.55501 R11 2.28543 0.00008 0.00015 -0.00019 -0.00004 2.28539 R12 2.71118 -0.00008 0.00017 -0.00052 -0.00035 2.71083 R13 2.06651 -0.00001 0.00000 -0.00004 -0.00004 2.06646 R14 2.06570 0.00004 0.00001 0.00013 0.00013 2.06583 R15 2.06082 -0.00001 -0.00002 0.00003 0.00000 2.06082 R16 2.06162 0.00001 0.00000 0.00004 0.00003 2.06166 R17 2.06602 0.00004 0.00002 0.00007 0.00010 2.06612 R18 2.06760 0.00002 0.00000 0.00005 0.00005 2.06765 R19 2.05880 0.00001 0.00005 -0.00007 -0.00002 2.05878 R20 2.76387 -0.00003 -0.00022 0.00021 -0.00001 2.76386 R21 2.05643 -0.00010 -0.00010 -0.00009 -0.00019 2.05624 A1 2.21802 -0.00007 -0.00017 0.00014 -0.00003 2.21799 A2 1.98433 0.00001 -0.00015 0.00029 0.00013 1.98446 A3 2.07499 0.00006 0.00037 -0.00063 -0.00026 2.07473 A4 2.16391 0.00020 0.00048 0.00012 0.00060 2.16451 A5 1.98404 -0.00011 -0.00076 0.00061 -0.00015 1.98389 A6 2.13489 -0.00009 0.00025 -0.00078 -0.00054 2.13435 A7 1.97491 0.00017 0.00027 0.00036 0.00064 1.97555 A8 2.15538 0.00006 0.00012 -0.00012 0.00001 2.15539 A9 2.15289 -0.00023 -0.00040 -0.00024 -0.00064 2.15225 A10 2.00816 -0.00016 -0.00002 -0.00061 -0.00063 2.00753 A11 2.09041 -0.00004 -0.00036 0.00063 0.00027 2.09068 A12 2.10612 -0.00017 0.00003 -0.00087 -0.00083 2.10528 A13 2.08598 0.00022 0.00034 0.00025 0.00060 2.08658 A14 2.11149 0.00011 -0.00006 0.00058 0.00052 2.11201 A15 1.93008 -0.00003 -0.00010 0.00013 0.00003 1.93010 A16 1.93098 -0.00001 -0.00010 0.00012 0.00001 1.93099 A17 1.84253 -0.00001 -0.00008 0.00006 -0.00001 1.84251 A18 1.89957 0.00002 -0.00001 0.00008 0.00007 1.89964 A19 1.92937 0.00003 0.00011 0.00011 0.00022 1.92959 A20 1.93123 0.00000 0.00017 -0.00050 -0.00032 1.93091 A21 1.83553 0.00006 0.00008 0.00028 0.00036 1.83589 A22 1.93763 0.00007 0.00003 0.00034 0.00037 1.93800 A23 1.94744 0.00004 -0.00005 0.00030 0.00025 1.94769 A24 1.91350 -0.00005 -0.00003 -0.00022 -0.00025 1.91325 A25 1.91250 -0.00005 -0.00001 -0.00026 -0.00028 1.91223 A26 1.91561 -0.00007 -0.00002 -0.00042 -0.00044 1.91517 A27 2.04220 0.00007 0.00006 -0.00006 0.00000 2.04220 A28 2.23305 -0.00016 0.00009 -0.00050 -0.00041 2.23264 A29 2.00790 0.00009 -0.00015 0.00056 0.00040 2.00830 A30 2.20185 -0.00016 0.00002 -0.00058 -0.00056 2.20129 A31 2.05775 0.00010 -0.00003 0.00033 0.00031 2.05806 A32 2.02281 0.00007 0.00001 0.00018 0.00019 2.02300 D1 1.31457 -0.00012 -0.00130 -0.00654 -0.00784 1.30673 D2 -1.86695 0.00000 -0.00071 -0.00610 -0.00681 -1.87376 D3 -1.94540 -0.00014 -0.00080 -0.00859 -0.00939 -1.95479 D4 1.15627 -0.00002 -0.00021 -0.00815 -0.00836 1.14791 D5 3.09738 -0.00001 0.00021 -0.00076 -0.00055 3.09683 D6 -0.05372 -0.00002 -0.00002 -0.00076 -0.00078 -0.05450 D7 0.07962 0.00001 -0.00027 0.00132 0.00105 0.08067 D8 -3.07148 0.00000 -0.00051 0.00132 0.00082 -3.07067 D9 0.01932 0.00013 -0.00102 -0.00061 -0.00163 0.01769 D10 -3.12022 -0.00002 -0.00224 -0.00112 -0.00335 -3.12358 D11 3.13346 0.00001 -0.00218 -0.00290 -0.00507 3.12838 D12 -0.00609 -0.00014 -0.00339 -0.00341 -0.00679 -0.01288 D13 -3.13812 -0.00007 -0.00001 -0.00235 -0.00236 -3.14049 D14 0.04783 -0.00004 -0.00027 -0.00061 -0.00087 0.04696 D15 0.03322 0.00005 0.00126 0.00010 0.00136 0.03458 D16 -3.06401 0.00008 0.00101 0.00184 0.00285 -3.06116 D17 -3.13264 0.00001 0.00051 0.00116 0.00167 -3.13097 D18 0.00691 0.00016 0.00172 0.00167 0.00339 0.01030 D19 -1.08897 0.00009 -0.00104 0.01267 0.01164 -1.07734 D20 1.01700 0.00009 -0.00118 0.01293 0.01175 1.02876 D21 3.10696 0.00007 -0.00107 0.01244 0.01137 3.11833 D22 0.04721 0.00006 -0.00083 0.00465 0.00382 0.05103 D23 -3.05493 -0.00005 -0.00140 0.00424 0.00283 -3.05209 D24 2.95547 -0.00004 0.00045 -0.00462 -0.00417 2.95130 D25 -1.25952 -0.00003 0.00048 -0.00455 -0.00406 -1.26358 D26 0.88335 -0.00004 0.00045 -0.00463 -0.00419 0.87916 D27 0.51975 0.00006 -0.00192 0.00626 0.00435 0.52410 D28 -2.66543 0.00004 -0.00167 0.00455 0.00288 -2.66254 D29 -2.63119 0.00005 -0.00215 0.00626 0.00412 -2.62708 D30 0.46682 0.00003 -0.00190 0.00455 0.00265 0.46947 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.025670 0.001800 NO RMS Displacement 0.006873 0.001200 NO Predicted change in Energy=-5.332181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476020 -0.761444 -0.343743 2 6 0 0.608576 -0.486585 0.134531 3 6 0 2.042628 -0.124481 0.193924 4 8 0 2.645663 -0.129999 -1.020989 5 6 0 -2.399772 0.129465 0.862774 6 8 0 -2.192534 1.456305 0.705940 7 6 0 4.041960 0.202611 -1.007281 8 1 0 4.191784 1.217461 -0.628560 9 1 0 4.598155 -0.495460 -0.376083 10 1 0 4.370682 0.128507 -2.044452 11 6 0 -2.105302 2.041276 -0.600973 12 1 0 -2.137563 3.118996 -0.434485 13 1 0 -1.164379 1.773172 -1.089011 14 1 0 -2.947274 1.742805 -1.232770 15 6 0 -1.452633 -1.175022 -1.112540 16 1 0 -1.690470 -1.857744 -1.927549 17 6 0 -0.040278 -0.811949 -1.000510 18 1 0 0.535415 -0.851469 -1.923012 19 1 0 -3.465708 -1.178863 -0.517349 20 1 0 0.121364 -0.497255 1.104312 21 8 0 2.622697 0.149875 1.225576 22 8 0 -2.561901 -0.321793 1.973030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.133533 0.000000 3 C 4.594887 1.480254 0.000000 4 O 5.204712 2.368988 1.356354 0.000000 5 C 1.501738 3.155949 4.499640 5.391873 0.000000 6 O 2.469941 3.456522 4.549465 5.376503 1.352053 7 C 6.622216 3.683321 2.355252 1.435431 6.708082 8 H 6.961091 4.040477 2.663861 2.088094 6.845174 9 H 7.079247 4.022132 2.644476 2.088466 7.134163 10 H 7.110679 4.390871 3.239470 2.022373 7.368243 11 C 2.838809 3.781029 4.746333 5.240469 2.425754 12 H 3.896229 4.567853 5.328136 5.811988 3.269392 13 H 2.949594 3.122008 3.941053 4.259473 2.835036 14 H 2.698836 4.414042 5.515554 5.901965 2.700727 15 C 1.345145 2.505536 3.876509 4.230424 2.549632 16 H 2.080241 3.379033 4.630428 4.754893 3.498287 17 C 2.523239 1.347290 2.497555 2.771237 3.150444 18 H 3.401608 2.090928 2.698448 2.405684 4.163911 19 H 1.088053 4.183776 5.653264 6.221143 2.180065 20 H 2.985476 1.085341 2.158476 3.320221 2.609070 21 O 5.412040 2.377424 1.214931 2.264047 5.035597 22 O 2.359684 3.668673 4.940227 6.009964 1.209376 6 7 8 9 10 6 O 0.000000 7 C 6.586029 0.000000 8 H 6.526671 1.093525 0.000000 9 H 7.147980 1.093191 1.778477 0.000000 10 H 7.239026 1.090539 1.795153 1.795699 0.000000 11 C 1.434511 6.429200 6.350805 7.170910 6.905120 12 H 2.016961 6.857106 6.611666 7.644449 7.341136 13 H 2.092691 5.438687 5.404564 6.233920 5.852751 14 H 2.100075 7.160478 7.183815 7.916896 7.537723 15 C 3.283017 5.665642 6.149605 6.133205 6.039755 16 H 4.262658 6.160577 6.763517 6.618887 6.379375 17 C 3.562184 4.206429 4.708205 4.690963 4.629346 18 H 4.436092 3.774322 4.396033 4.361833 3.960351 19 H 3.171990 7.649417 8.024457 8.094003 8.090134 20 H 3.054377 4.507739 4.744619 4.715212 5.325692 21 O 5.016296 2.646269 2.653223 2.623777 3.707964 22 O 2.214404 7.264175 7.399313 7.537566 8.025189 11 12 13 14 15 11 C 0.000000 12 H 1.090981 0.000000 13 H 1.093342 1.785142 0.000000 14 H 1.094153 1.785159 1.788939 0.000000 15 C 3.321483 4.400849 2.962346 3.280567 0.000000 16 H 4.139353 5.215081 3.763439 3.876368 1.089457 17 C 3.544693 4.491249 2.820335 3.877028 1.462572 18 H 4.133902 5.012496 3.236294 4.397251 2.171148 19 H 3.496712 4.499158 3.786479 3.052335 2.099223 20 H 3.782880 4.532982 3.408613 4.460534 2.802011 21 O 5.409958 5.850774 4.725923 6.293288 4.881644 22 O 3.523928 4.220808 3.964599 3.832523 3.388100 16 17 18 19 20 16 H 0.000000 17 C 2.162458 0.000000 18 H 2.442780 1.088115 0.000000 19 H 2.366646 3.478741 4.253476 0.000000 20 H 3.784951 2.134347 3.075971 3.995180 0.000000 21 O 5.707551 3.601666 3.908074 6.470858 2.586532 22 O 4.281712 3.929476 5.005305 2.784497 2.825840 21 22 21 O 0.000000 22 O 5.259393 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 2.304227 1.057941 0.513125 2 6 0 -0.655899 0.032255 0.581282 3 6 0 -2.041449 -0.423273 0.328504 4 8 0 -2.813485 0.519710 -0.266843 5 6 0 2.458117 -0.427396 0.354044 6 8 0 2.311492 -0.990988 -0.866166 7 6 0 -4.170170 0.123735 -0.517983 8 1 0 -4.201430 -0.730492 -1.199978 9 1 0 -4.670415 -0.150527 0.414542 10 1 0 -4.649708 0.992536 -0.970201 11 6 0 2.071449 -0.185141 -2.028410 12 1 0 2.193061 -0.861815 -2.875500 13 1 0 1.055145 0.217970 -2.023477 14 1 0 2.793160 0.633483 -2.106893 15 6 0 1.156917 1.760087 0.503777 16 1 0 1.232051 2.833024 0.677202 17 6 0 -0.199514 1.262647 0.276256 18 1 0 -0.904216 1.978008 -0.142847 19 1 0 3.231014 1.569143 0.765314 20 1 0 -0.034776 -0.711998 1.069398 21 8 0 -2.448002 -1.529373 0.623994 22 8 0 2.751750 -1.121156 1.300124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6611624 0.4513602 0.4374377 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.4107822391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.49D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002201 -0.000657 0.000088 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725162989 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0091 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 0.000057074 0.000030173 -0.000004437 2 6 -0.000003722 0.000038057 -0.000084716 3 6 -0.000150192 -0.000064504 -0.000066549 4 8 0.000001878 -0.000059328 0.000013432 5 6 -0.000183523 0.000156218 -0.000145220 6 8 0.000196602 -0.000075738 -0.000078985 7 6 -0.000012644 0.000143419 -0.000058916 8 1 0.000005309 -0.000053868 0.000031664 9 1 0.000005841 -0.000044611 -0.000006074 10 1 -0.000007217 -0.000004705 0.000001218 11 6 -0.000073116 0.000018616 0.000090036 12 1 -0.000012654 0.000005680 -0.000010172 13 1 0.000010692 0.000021195 -0.000000497 14 1 0.000009513 -0.000016172 -0.000011035 15 6 0.000002390 0.000066808 0.000016726 16 1 0.000021887 -0.000046745 0.000001474 17 6 0.000064666 -0.000096247 -0.000045853 18 1 -0.000008793 0.000048046 0.000000863 19 1 0.000014950 -0.000032096 0.000106005 20 1 0.000020377 0.000006607 0.000018555 21 8 0.000066951 0.000043343 0.000153850 22 8 -0.000026271 -0.000084146 0.000078629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196602 RMS 0.000068036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172355 RMS 0.000049839 Search for a local minimum. Step number 11 out of a maximum of 93 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 5 7 6 8 9 10 11 DE= -7.01D-06 DEPred=-5.33D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 7.1352D-01 9.0960D-02 Trust test= 1.31D+00 RLast= 3.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00268 0.00444 0.01035 0.01107 0.01185 Eigenvalues --- 0.01936 0.01975 0.02022 0.02044 0.02167 Eigenvalues --- 0.02332 0.02902 0.03708 0.06295 0.06650 Eigenvalues --- 0.09917 0.10095 0.10521 0.10612 0.15020 Eigenvalues --- 0.15750 0.15987 0.15994 0.16002 0.16022 Eigenvalues --- 0.16040 0.16056 0.16191 0.16716 0.21139 Eigenvalues --- 0.21491 0.21880 0.22319 0.22503 0.24933 Eigenvalues --- 0.25652 0.26331 0.27481 0.33065 0.33331 Eigenvalues --- 0.33812 0.33882 0.33904 0.34025 0.34150 Eigenvalues --- 0.34251 0.34281 0.34355 0.34528 0.34726 Eigenvalues --- 0.36056 0.37103 0.39399 0.40667 0.46860 Eigenvalues --- 0.51271 0.58455 0.59386 1.01548 1.02317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.23756817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87763 -0.76063 -0.03912 -0.07788 Iteration 1 RMS(Cart)= 0.01545656 RMS(Int)= 0.00014302 Iteration 2 RMS(Cart)= 0.00015095 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83787 -0.00005 0.00027 -0.00049 -0.00023 2.83764 R2 2.54196 0.00003 0.00007 -0.00003 0.00003 2.54199 R3 2.05612 -0.00002 -0.00007 -0.00005 -0.00012 2.05600 R4 2.79727 -0.00009 0.00083 -0.00050 0.00033 2.79760 R5 2.54601 -0.00003 0.00016 -0.00030 -0.00014 2.54587 R6 2.05100 0.00001 -0.00014 0.00011 -0.00003 2.05096 R7 2.56314 0.00001 -0.00041 0.00041 0.00000 2.56314 R8 2.29589 0.00017 -0.00047 0.00023 -0.00024 2.29565 R9 2.71257 0.00000 -0.00032 0.00020 -0.00012 2.71245 R10 2.55501 -0.00002 0.00018 0.00007 0.00025 2.55526 R11 2.28539 0.00011 -0.00018 0.00013 -0.00004 2.28535 R12 2.71083 -0.00005 -0.00045 -0.00012 -0.00058 2.71026 R13 2.06646 -0.00004 -0.00004 -0.00023 -0.00027 2.06619 R14 2.06583 0.00003 0.00012 0.00012 0.00024 2.06608 R15 2.06082 0.00000 0.00003 -0.00003 0.00001 2.06082 R16 2.06166 0.00000 0.00004 0.00001 0.00005 2.06170 R17 2.06612 0.00000 0.00008 0.00001 0.00009 2.06621 R18 2.06765 0.00000 0.00004 0.00000 0.00004 2.06769 R19 2.05878 0.00002 -0.00006 0.00013 0.00006 2.05884 R20 2.76386 -0.00003 0.00020 -0.00009 0.00012 2.76398 R21 2.05624 -0.00001 -0.00006 0.00002 -0.00005 2.05619 A1 2.21799 0.00002 0.00004 -0.00018 -0.00014 2.21785 A2 1.98446 -0.00007 0.00033 -0.00066 -0.00033 1.98413 A3 2.07473 0.00005 -0.00052 0.00065 0.00012 2.07486 A4 2.16451 0.00006 0.00007 0.00035 0.00042 2.16493 A5 1.98389 -0.00006 0.00061 -0.00043 0.00018 1.98407 A6 2.13435 0.00000 -0.00072 0.00009 -0.00062 2.13373 A7 1.97555 -0.00007 0.00028 -0.00081 -0.00054 1.97501 A8 2.15539 0.00001 -0.00005 0.00031 0.00026 2.15565 A9 2.15225 0.00005 -0.00023 0.00051 0.00028 2.15253 A10 2.00753 0.00007 -0.00053 0.00049 -0.00005 2.00748 A11 2.09068 0.00009 0.00042 0.00019 0.00062 2.09130 A12 2.10528 -0.00010 -0.00069 -0.00011 -0.00081 2.10448 A13 2.08658 0.00001 0.00027 -0.00003 0.00024 2.08681 A14 2.11201 0.00011 0.00037 0.00015 0.00052 2.11253 A15 1.93010 0.00003 0.00010 0.00034 0.00044 1.93054 A16 1.93099 -0.00004 0.00010 -0.00052 -0.00042 1.93057 A17 1.84251 -0.00001 0.00006 -0.00005 0.00001 1.84253 A18 1.89964 0.00000 0.00008 -0.00004 0.00004 1.89968 A19 1.92959 0.00003 0.00010 0.00055 0.00065 1.93024 A20 1.93091 -0.00001 -0.00046 -0.00027 -0.00072 1.93019 A21 1.83589 0.00001 0.00030 0.00004 0.00034 1.83623 A22 1.93800 0.00001 0.00027 -0.00009 0.00019 1.93819 A23 1.94769 0.00000 0.00027 -0.00008 0.00019 1.94788 A24 1.91325 -0.00001 -0.00020 -0.00007 -0.00026 1.91299 A25 1.91223 0.00000 -0.00023 0.00010 -0.00014 1.91209 A26 1.91517 -0.00001 -0.00039 0.00010 -0.00030 1.91487 A27 2.04220 0.00005 -0.00001 0.00059 0.00057 2.04278 A28 2.23264 -0.00005 -0.00052 -0.00052 -0.00104 2.23161 A29 2.00830 0.00000 0.00053 -0.00006 0.00047 2.00877 A30 2.20129 -0.00015 -0.00055 -0.00121 -0.00177 2.19952 A31 2.05806 0.00007 0.00034 0.00063 0.00097 2.05903 A32 2.02300 0.00008 0.00016 0.00064 0.00080 2.02380 D1 1.30673 -0.00004 -0.00656 -0.00613 -0.01269 1.29404 D2 -1.87376 0.00002 -0.00664 -0.00457 -0.01121 -1.88497 D3 -1.95479 -0.00007 -0.00812 -0.00801 -0.01612 -1.97092 D4 1.14791 -0.00001 -0.00820 -0.00645 -0.01465 1.13326 D5 3.09683 -0.00001 -0.00069 -0.00118 -0.00187 3.09496 D6 -0.05450 0.00002 -0.00096 0.00088 -0.00007 -0.05458 D7 0.08067 0.00003 0.00088 0.00087 0.00175 0.08241 D8 -3.07067 0.00006 0.00062 0.00293 0.00355 -3.06712 D9 0.01769 0.00005 -0.00050 0.00377 0.00326 0.02095 D10 -3.12358 0.00002 -0.00091 0.00328 0.00237 -3.12121 D11 3.12838 0.00003 -0.00231 0.00440 0.00209 3.13048 D12 -0.01288 0.00000 -0.00272 0.00391 0.00120 -0.01169 D13 -3.14049 0.00000 -0.00200 0.00140 -0.00060 -3.14109 D14 0.04696 -0.00001 -0.00052 -0.00018 -0.00070 0.04625 D15 0.03458 0.00002 -0.00007 0.00072 0.00065 0.03523 D16 -3.06116 0.00001 0.00140 -0.00086 0.00055 -3.06061 D17 -3.13097 -0.00001 0.00083 -0.00088 -0.00005 -3.13101 D18 0.01030 0.00003 0.00124 -0.00039 0.00085 0.01115 D19 -1.07734 0.00007 0.01151 0.00917 0.02068 -1.05665 D20 1.02876 0.00006 0.01175 0.00899 0.02074 1.04950 D21 3.11833 0.00002 0.01130 0.00837 0.01966 3.13800 D22 0.05103 0.00008 0.00354 0.00509 0.00863 0.05965 D23 -3.05209 0.00002 0.00364 0.00355 0.00719 -3.04491 D24 2.95130 -0.00003 -0.00412 -0.00569 -0.00981 2.94150 D25 -1.26358 -0.00004 -0.00404 -0.00579 -0.00983 -1.27341 D26 0.87916 -0.00004 -0.00416 -0.00578 -0.00994 0.86922 D27 0.52410 0.00002 0.00570 0.00273 0.00843 0.53253 D28 -2.66254 0.00003 0.00425 0.00428 0.00853 -2.65401 D29 -2.62708 0.00005 0.00543 0.00477 0.01020 -2.61688 D30 0.46947 0.00006 0.00399 0.00632 0.01031 0.47978 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.070774 0.001800 NO RMS Displacement 0.015458 0.001200 NO Predicted change in Energy=-4.538064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478624 -0.762674 -0.340064 2 6 0 0.605418 -0.491878 0.135770 3 6 0 2.039071 -0.127547 0.195532 4 8 0 2.639494 -0.123096 -1.020680 5 6 0 -2.400586 0.133251 0.862467 6 8 0 -2.179626 1.457483 0.701243 7 6 0 4.035153 0.211934 -1.007468 8 1 0 4.186114 1.216154 -0.602203 9 1 0 4.596736 -0.502360 -0.399392 10 1 0 4.357071 0.165959 -2.048399 11 6 0 -2.089595 2.038304 -0.606995 12 1 0 -2.120206 3.116648 -0.444103 13 1 0 -1.148464 1.767255 -1.093105 14 1 0 -2.931074 1.739404 -1.239287 15 6 0 -1.456329 -1.178863 -1.108933 16 1 0 -1.694330 -1.866570 -1.919739 17 6 0 -0.044269 -0.813531 -0.999764 18 1 0 0.529329 -0.847847 -1.923750 19 1 0 -3.467680 -1.183804 -0.507815 20 1 0 0.119161 -0.508710 1.105923 21 8 0 2.620317 0.141075 1.227881 22 8 0 -2.571992 -0.312176 1.973661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132262 0.000000 3 C 4.593454 1.480429 0.000000 4 O 5.202637 2.368721 1.356355 0.000000 5 C 1.501617 3.155144 4.497040 5.386498 0.000000 6 O 2.470388 3.446192 4.534917 5.356041 1.352186 7 C 6.620014 3.683127 2.355165 1.435369 6.702357 8 H 6.957242 4.035264 2.655505 2.088240 6.833926 9 H 7.080396 4.027050 2.652559 2.088214 7.138544 10 H 7.106862 4.390699 3.239520 2.022332 7.357998 11 C 2.840435 3.770492 4.730840 5.216040 2.425956 12 H 3.897233 4.559248 5.313523 5.786461 3.269005 13 H 2.955831 3.112863 3.925715 4.234064 2.839374 14 H 2.696981 4.401838 5.499687 5.877748 2.697873 15 C 1.345162 2.504404 3.876173 4.230627 2.549448 16 H 2.080643 3.376941 4.629994 4.757103 3.498393 17 C 2.522673 1.347216 2.497921 2.771231 3.149052 18 H 3.400455 2.091441 2.699909 2.406989 4.160524 19 H 1.087989 4.181278 5.651077 6.219783 2.179678 20 H 2.983934 1.085323 2.158738 3.320123 2.611611 21 O 5.410584 2.377636 1.214804 2.264107 5.034188 22 O 2.359023 3.675061 4.945476 6.013436 1.209354 6 7 8 9 10 6 O 0.000000 7 C 6.564645 0.000000 8 H 6.502296 1.093383 0.000000 9 H 7.139431 1.093320 1.778492 0.000000 10 H 7.208118 1.090541 1.795443 1.795359 0.000000 11 C 1.434206 6.403791 6.329334 7.155774 6.866063 12 H 2.016973 6.829582 6.588365 7.629976 7.296262 13 H 2.092592 5.412600 5.385389 6.216085 5.812714 14 H 2.099955 7.135490 7.164777 7.899294 7.499829 15 C 3.278753 5.665774 6.150614 6.131942 6.040428 16 H 4.260797 6.162742 6.768951 6.614380 6.384918 17 C 3.551152 4.206343 4.708908 4.690011 4.629344 18 H 4.420812 3.775383 4.402120 4.357388 3.961685 19 H 3.177625 7.647891 8.021799 8.093882 8.088385 20 H 3.051902 4.507853 4.736344 4.723843 5.325861 21 O 5.004971 2.646426 2.637560 2.639746 3.708226 22 O 2.214654 7.267475 7.392081 7.553689 8.026051 11 12 13 14 15 11 C 0.000000 12 H 1.091007 0.000000 13 H 1.093389 1.785035 0.000000 14 H 1.094176 1.785111 1.788811 0.000000 15 C 3.317097 4.397061 2.962202 3.272331 0.000000 16 H 4.138547 5.214531 3.766427 3.872415 1.089491 17 C 3.531372 4.479350 2.808632 3.861152 1.462635 18 H 4.113694 4.992656 3.216165 4.374557 2.171713 19 H 3.505843 4.507064 3.798694 3.060743 2.099261 20 H 3.781530 4.534376 3.409195 4.456227 2.799439 21 O 5.399029 5.841415 4.715416 6.281681 4.880777 22 O 3.523812 4.219778 3.969323 3.828963 3.390905 16 17 18 19 20 16 H 0.000000 17 C 2.162856 0.000000 18 H 2.445908 1.088091 0.000000 19 H 2.367376 3.478341 4.253682 0.000000 20 H 3.779836 2.133903 3.076064 3.990655 0.000000 21 O 5.705639 3.601901 3.909345 6.467739 2.587059 22 O 4.283106 3.934717 5.009486 2.778438 2.834414 21 22 21 O 0.000000 22 O 5.265139 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 2.307473 1.054120 0.514844 2 6 0 -0.653119 0.033991 0.587624 3 6 0 -2.038640 -0.421853 0.334237 4 8 0 -2.807996 0.518903 -0.268065 5 6 0 2.458373 -0.430450 0.347113 6 8 0 2.295544 -0.989289 -0.873376 7 6 0 -4.164500 0.123273 -0.520375 8 1 0 -4.194966 -0.747430 -1.181007 9 1 0 -4.673316 -0.125122 0.414909 10 1 0 -4.636345 0.983166 -0.997056 11 6 0 2.051189 -0.178871 -2.031158 12 1 0 2.169254 -0.851880 -2.881695 13 1 0 1.034991 0.224531 -2.020803 14 1 0 2.772618 0.640069 -2.109258 15 6 0 1.161412 1.758380 0.510198 16 1 0 1.237776 2.829963 0.691497 17 6 0 -0.195549 1.263293 0.280318 18 1 0 -0.898277 1.978597 -0.142122 19 1 0 3.234843 1.561266 0.772736 20 1 0 -0.032988 -0.708661 1.079389 21 8 0 -2.446760 -1.526091 0.633981 22 8 0 2.762533 -1.127997 1.287034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6603917 0.4522969 0.4385179 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6814551177 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001008 -0.001028 0.000315 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725168688 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0091 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 0.000072572 -0.000080418 0.000028369 2 6 0.000136727 -0.000019390 -0.000059077 3 6 -0.000354801 -0.000034170 -0.000254424 4 8 0.000002815 -0.000018197 0.000026863 5 6 -0.000130008 0.000214383 -0.000288078 6 8 0.000127715 -0.000164254 0.000073156 7 6 0.000045457 0.000069028 -0.000060601 8 1 -0.000002425 -0.000021804 0.000010948 9 1 0.000008750 -0.000010033 0.000014266 10 1 -0.000004252 -0.000011851 0.000003620 11 6 -0.000086215 0.000088057 -0.000073403 12 1 -0.000012197 0.000003652 0.000010687 13 1 -0.000003365 0.000010343 0.000033805 14 1 0.000019769 -0.000013827 0.000014775 15 6 0.000019532 0.000056407 0.000049044 16 1 0.000003192 -0.000000558 -0.000030313 17 6 0.000000697 -0.000065195 -0.000016529 18 1 0.000035955 0.000005076 -0.000003424 19 1 -0.000012208 0.000001348 0.000064353 20 1 0.000016112 0.000033994 0.000040200 21 8 0.000147949 0.000004918 0.000257632 22 8 -0.000031773 -0.000047509 0.000158130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354801 RMS 0.000094840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290804 RMS 0.000064335 Search for a local minimum. Step number 12 out of a maximum of 93 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 7 6 8 9 10 11 12 DE= -5.70D-06 DEPred=-4.54D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 7.1352D-01 1.5967D-01 Trust test= 1.26D+00 RLast= 5.32D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00222 0.00382 0.01034 0.01122 0.01198 Eigenvalues --- 0.01934 0.02015 0.02034 0.02048 0.02153 Eigenvalues --- 0.02288 0.02910 0.03615 0.06388 0.06611 Eigenvalues --- 0.09909 0.10106 0.10511 0.10610 0.15293 Eigenvalues --- 0.15872 0.15992 0.16000 0.16006 0.16049 Eigenvalues --- 0.16056 0.16075 0.16361 0.16744 0.21468 Eigenvalues --- 0.21537 0.22004 0.22336 0.22646 0.24945 Eigenvalues --- 0.25605 0.26403 0.27384 0.33192 0.33637 Eigenvalues --- 0.33814 0.33900 0.33918 0.34110 0.34160 Eigenvalues --- 0.34253 0.34287 0.34499 0.34641 0.34856 Eigenvalues --- 0.36354 0.37065 0.38897 0.41267 0.46553 Eigenvalues --- 0.51655 0.58321 0.59503 1.02201 1.05868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.89959467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33931 -0.41331 0.03501 0.05871 -0.01972 Iteration 1 RMS(Cart)= 0.00714067 RMS(Int)= 0.00003584 Iteration 2 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83764 -0.00001 0.00001 -0.00008 -0.00007 2.83757 R2 2.54199 0.00006 0.00003 0.00001 0.00004 2.54203 R3 2.05600 0.00000 -0.00006 0.00004 -0.00002 2.05599 R4 2.79760 -0.00016 0.00009 -0.00028 -0.00019 2.79741 R5 2.54587 -0.00002 -0.00008 0.00002 -0.00006 2.54581 R6 2.05096 0.00003 0.00000 0.00006 0.00005 2.05101 R7 2.56314 0.00003 0.00001 -0.00005 -0.00003 2.56311 R8 2.29565 0.00029 -0.00008 0.00023 0.00015 2.29580 R9 2.71245 0.00005 -0.00001 0.00006 0.00006 2.71251 R10 2.55526 -0.00007 0.00008 -0.00031 -0.00023 2.55503 R11 2.28535 0.00017 -0.00004 0.00019 0.00014 2.28549 R12 2.71026 0.00004 -0.00023 0.00008 -0.00014 2.71011 R13 2.06619 -0.00002 -0.00009 -0.00003 -0.00011 2.06608 R14 2.06608 0.00002 0.00006 0.00007 0.00014 2.06621 R15 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06081 R16 2.06170 0.00001 0.00000 0.00003 0.00003 2.06173 R17 2.06621 -0.00002 0.00000 0.00003 0.00002 2.06623 R18 2.06769 -0.00002 0.00001 -0.00004 -0.00003 2.06766 R19 2.05884 0.00002 0.00000 0.00007 0.00008 2.05892 R20 2.76398 0.00001 0.00008 0.00004 0.00012 2.76410 R21 2.05619 0.00002 0.00001 0.00004 0.00004 2.05624 A1 2.21785 0.00014 0.00011 0.00025 0.00036 2.21821 A2 1.98413 -0.00012 -0.00018 -0.00033 -0.00051 1.98362 A3 2.07486 -0.00002 -0.00009 0.00022 0.00012 2.07498 A4 2.16493 0.00002 0.00001 0.00018 0.00019 2.16512 A5 1.98407 -0.00005 0.00020 -0.00023 -0.00004 1.98403 A6 2.13373 0.00003 -0.00021 0.00002 -0.00018 2.13355 A7 1.97501 0.00003 -0.00026 0.00040 0.00014 1.97516 A8 2.15565 -0.00002 -0.00002 -0.00001 -0.00004 2.15561 A9 2.15253 -0.00001 0.00028 -0.00039 -0.00011 2.15242 A10 2.00748 0.00008 0.00003 0.00012 0.00015 2.00764 A11 2.09130 0.00019 0.00047 0.00015 0.00062 2.09192 A12 2.10448 -0.00008 -0.00031 -0.00011 -0.00042 2.10406 A13 2.08681 -0.00011 -0.00012 -0.00005 -0.00017 2.08664 A14 2.11253 0.00016 0.00034 -0.00001 0.00033 2.11286 A15 1.93054 0.00000 0.00019 -0.00012 0.00007 1.93061 A16 1.93057 -0.00001 -0.00011 0.00001 -0.00010 1.93047 A17 1.84253 0.00000 0.00002 0.00003 0.00005 1.84257 A18 1.89968 -0.00001 -0.00001 -0.00005 -0.00006 1.89961 A19 1.93024 0.00002 0.00016 0.00015 0.00031 1.93055 A20 1.93019 0.00000 -0.00024 -0.00001 -0.00025 1.92994 A21 1.83623 -0.00001 -0.00001 0.00017 0.00016 1.83639 A22 1.93819 -0.00003 0.00006 -0.00024 -0.00018 1.93800 A23 1.94788 -0.00001 0.00006 -0.00001 0.00005 1.94793 A24 1.91299 0.00001 -0.00006 0.00005 -0.00001 1.91298 A25 1.91209 0.00001 -0.00002 0.00010 0.00008 1.91216 A26 1.91487 0.00002 -0.00003 -0.00005 -0.00009 1.91478 A27 2.04278 -0.00006 0.00013 -0.00017 -0.00004 2.04274 A28 2.23161 0.00013 -0.00024 0.00030 0.00006 2.23167 A29 2.00877 -0.00008 0.00012 -0.00013 -0.00002 2.00876 A30 2.19952 0.00000 -0.00050 -0.00017 -0.00067 2.19885 A31 2.05903 -0.00003 0.00025 -0.00012 0.00013 2.05916 A32 2.02380 0.00003 0.00025 0.00025 0.00050 2.02430 D1 1.29404 0.00002 -0.00224 -0.00248 -0.00472 1.28931 D2 -1.88497 0.00003 -0.00136 -0.00253 -0.00389 -1.88886 D3 -1.97092 0.00002 -0.00377 -0.00113 -0.00490 -1.97582 D4 1.13326 0.00003 -0.00288 -0.00118 -0.00407 1.12919 D5 3.09496 0.00004 -0.00063 0.00149 0.00086 3.09582 D6 -0.05458 0.00005 0.00042 0.00062 0.00104 -0.05354 D7 0.08241 0.00004 0.00097 0.00011 0.00108 0.08349 D8 -3.06712 0.00006 0.00202 -0.00076 0.00126 -3.06586 D9 0.02095 0.00001 0.00148 0.00347 0.00495 0.02591 D10 -3.12121 0.00004 0.00161 0.00392 0.00553 -3.11568 D11 3.13048 0.00001 0.00140 0.00254 0.00394 3.13442 D12 -0.01169 0.00004 0.00153 0.00299 0.00452 -0.00717 D13 -3.14109 -0.00001 -0.00011 -0.00131 -0.00142 3.14067 D14 0.04625 0.00001 -0.00011 -0.00023 -0.00034 0.04591 D15 0.03523 0.00000 -0.00004 -0.00029 -0.00033 0.03490 D16 -3.06061 0.00001 -0.00003 0.00078 0.00075 -3.05986 D17 -3.13101 0.00000 -0.00003 0.00010 0.00007 -3.13094 D18 0.01115 -0.00003 -0.00016 -0.00035 -0.00051 0.01065 D19 -1.05665 0.00001 0.00594 0.00069 0.00662 -1.05003 D20 1.04950 0.00000 0.00597 0.00055 0.00652 1.05602 D21 3.13800 -0.00001 0.00563 0.00056 0.00619 -3.13900 D22 0.05965 0.00008 0.00362 0.00187 0.00548 0.06514 D23 -3.04491 0.00007 0.00275 0.00192 0.00466 -3.04024 D24 2.94150 -0.00003 -0.00307 -0.00306 -0.00612 2.93537 D25 -1.27341 -0.00003 -0.00311 -0.00302 -0.00613 -1.27954 D26 0.86922 -0.00003 -0.00307 -0.00327 -0.00634 0.86289 D27 0.53253 0.00002 0.00283 0.00216 0.00498 0.53751 D28 -2.65401 0.00000 0.00282 0.00109 0.00391 -2.65010 D29 -2.61688 0.00003 0.00386 0.00130 0.00516 -2.61172 D30 0.47978 0.00002 0.00386 0.00024 0.00409 0.48387 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.032838 0.001800 NO RMS Displacement 0.007140 0.001200 NO Predicted change in Energy=-1.223956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478829 -0.762647 -0.337944 2 6 0 0.606051 -0.495375 0.136880 3 6 0 2.039806 -0.131850 0.196583 4 8 0 2.638149 -0.118843 -1.020573 5 6 0 -2.401152 0.136652 0.862042 6 8 0 -2.176336 1.459789 0.698203 7 6 0 4.033964 0.215670 -1.007557 8 1 0 4.186637 1.214196 -0.589239 9 1 0 4.597341 -0.506987 -0.411002 10 1 0 4.352483 0.183336 -2.050038 11 6 0 -2.088221 2.038772 -0.610897 12 1 0 -2.121217 3.117333 -0.449821 13 1 0 -1.146620 1.769030 -1.096852 14 1 0 -2.929144 1.736836 -1.242453 15 6 0 -1.456773 -1.180079 -1.106499 16 1 0 -1.694994 -1.869644 -1.915716 17 6 0 -0.044688 -0.814137 -0.998828 18 1 0 0.527978 -0.846348 -1.923495 19 1 0 -3.467642 -1.185204 -0.503461 20 1 0 0.120657 -0.515195 1.107439 21 8 0 2.623164 0.128733 1.229894 22 8 0 -2.575526 -0.305631 1.974113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132631 0.000000 3 C 4.593657 1.480327 0.000000 4 O 5.202300 2.368733 1.356337 0.000000 5 C 1.501579 3.157307 4.498560 5.385543 0.000000 6 O 2.470693 3.446655 4.534402 5.350284 1.352065 7 C 6.619815 3.683193 2.355289 1.435398 6.701669 8 H 6.956974 4.033668 2.652968 2.088267 6.831273 9 H 7.081164 4.028735 2.655348 2.088221 7.142396 10 H 7.105841 4.390787 3.239617 2.022388 7.354861 11 C 2.841659 3.773615 4.733310 5.211689 2.426013 12 H 3.898031 4.564413 5.318753 5.783610 3.268609 13 H 2.959748 3.117929 3.929330 4.230173 2.841791 14 H 2.695985 4.402605 5.500298 5.872608 2.695972 15 C 1.345185 2.504008 3.875935 4.231074 2.549664 16 H 2.080673 3.375881 4.629305 4.758436 3.498546 17 C 2.522788 1.347184 2.497928 2.771556 3.149565 18 H 3.400275 2.091513 2.700160 2.407769 4.159966 19 H 1.087981 4.181014 5.650806 6.219744 2.179290 20 H 2.984575 1.085350 2.158645 3.320135 2.616227 21 O 5.411377 2.377590 1.214884 2.264094 5.037770 22 O 2.358776 3.678840 4.948849 6.015434 1.209430 6 7 8 9 10 6 O 0.000000 7 C 6.559366 0.000000 8 H 6.496557 1.093322 0.000000 9 H 7.140116 1.093392 1.778460 0.000000 10 H 7.197753 1.090535 1.795581 1.795255 0.000000 11 C 1.434129 6.400171 6.328841 7.156646 6.855395 12 H 2.017039 6.827662 6.590173 7.633886 7.285452 13 H 2.092407 5.409192 5.386014 6.216409 5.801994 14 H 2.099910 7.131199 7.164788 7.897723 7.489169 15 C 3.277747 5.666225 6.152088 6.130993 6.041243 16 H 4.260210 6.163948 6.772237 6.611693 6.387860 17 C 3.548884 4.206660 4.710203 4.689171 4.629807 18 H 4.416434 3.776078 4.405890 4.354597 3.962714 19 H 3.179223 7.647919 8.021999 8.093978 8.088211 20 H 3.056831 4.507921 4.733044 4.727202 5.325970 21 O 5.008953 2.646527 2.632855 2.644628 3.708299 22 O 2.214499 7.269627 7.389689 7.561703 8.026842 11 12 13 14 15 11 C 0.000000 12 H 1.091021 0.000000 13 H 1.093400 1.785050 0.000000 14 H 1.094158 1.785156 1.788750 0.000000 15 C 3.317431 4.397778 2.965389 3.270283 0.000000 16 H 4.139190 5.215405 3.769775 3.870802 1.089532 17 C 3.530666 4.479936 2.810092 3.858354 1.462699 18 H 4.109907 4.990062 3.213694 4.369022 2.172118 19 H 3.508328 4.508609 3.803519 3.061765 2.099351 20 H 3.788742 4.543821 3.417978 4.460372 2.798549 21 O 5.406839 5.853402 4.723939 6.287020 4.880329 22 O 3.523630 4.218831 3.972004 3.826619 3.392115 16 17 18 19 20 16 H 0.000000 17 C 2.162935 0.000000 18 H 2.447203 1.088115 0.000000 19 H 2.367530 3.478461 4.253975 0.000000 20 H 3.777642 2.133791 3.076058 3.989962 0.000000 21 O 5.703934 3.601895 3.909534 6.467524 2.586926 22 O 4.283952 3.937271 5.011534 2.776310 2.839797 21 22 21 O 0.000000 22 O 5.269622 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 2.307824 1.048605 0.524556 2 6 0 -0.654027 0.030567 0.590992 3 6 0 -2.039589 -0.422952 0.334265 4 8 0 -2.806163 0.519063 -0.269576 5 6 0 2.458951 -0.434154 0.342002 6 8 0 2.292492 -0.981990 -0.882843 7 6 0 -4.162761 0.125714 -0.525091 8 1 0 -4.193051 -0.748825 -1.180543 9 1 0 -4.676021 -0.115692 0.409677 10 1 0 -4.630376 0.984165 -1.008481 11 6 0 2.050432 -0.161291 -2.033749 12 1 0 2.171026 -0.826335 -2.890195 13 1 0 1.033880 0.241214 -2.022068 14 1 0 2.771306 0.658946 -2.102549 15 6 0 1.161998 1.753308 0.525615 16 1 0 1.238641 2.823143 0.717077 17 6 0 -0.195064 1.260921 0.290184 18 1 0 -0.896597 1.978970 -0.129639 19 1 0 3.235076 1.552598 0.788940 20 1 0 -0.035153 -0.714643 1.080524 21 8 0 -2.450333 -1.526491 0.633318 22 8 0 2.765839 -1.140314 1.274676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594842 0.4520970 0.4386020 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6321306929 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003615 -0.000042 0.000111 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.725170318 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0091 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 0.000057459 -0.000026320 0.000010835 2 6 0.000081278 0.000009040 -0.000042408 3 6 -0.000181020 -0.000057860 -0.000137003 4 8 -0.000029169 0.000018002 -0.000015613 5 6 -0.000050596 0.000058403 -0.000133357 6 8 0.000075280 -0.000079327 0.000063159 7 6 0.000047241 0.000001728 -0.000016579 8 1 -0.000004373 -0.000000392 -0.000000587 9 1 -0.000006341 0.000008755 0.000009762 10 1 -0.000011082 -0.000007719 -0.000000638 11 6 -0.000041789 0.000058058 -0.000097314 12 1 -0.000008934 -0.000002127 0.000009991 13 1 0.000005897 0.000002147 0.000020395 14 1 0.000015963 -0.000008668 0.000011852 15 6 0.000011431 0.000078379 0.000006307 16 1 0.000005669 -0.000007745 -0.000010697 17 6 -0.000027962 -0.000066616 0.000015005 18 1 0.000011717 0.000005354 -0.000008465 19 1 -0.000005924 -0.000004045 0.000024572 20 1 -0.000000309 0.000034950 0.000028370 21 8 0.000074325 0.000017321 0.000165201 22 8 -0.000018761 -0.000031317 0.000097212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181020 RMS 0.000053088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179908 RMS 0.000032120 Search for a local minimum. Step number 13 out of a maximum of 93 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 7 6 8 9 10 11 12 13 DE= -1.63D-06 DEPred=-1.22D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 7.1352D-01 7.0639D-02 Trust test= 1.33D+00 RLast= 2.35D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00191 0.00355 0.01041 0.01095 0.01283 Eigenvalues --- 0.01938 0.01991 0.02022 0.02049 0.02259 Eigenvalues --- 0.02322 0.02905 0.03638 0.06376 0.06673 Eigenvalues --- 0.09914 0.10100 0.10520 0.10608 0.15341 Eigenvalues --- 0.15846 0.15980 0.15993 0.16005 0.16037 Eigenvalues --- 0.16056 0.16073 0.16203 0.16749 0.21384 Eigenvalues --- 0.21526 0.21993 0.22302 0.22794 0.24965 Eigenvalues --- 0.25805 0.26437 0.27390 0.32866 0.33682 Eigenvalues --- 0.33813 0.33888 0.33921 0.34122 0.34192 Eigenvalues --- 0.34262 0.34286 0.34517 0.34634 0.35114 Eigenvalues --- 0.35561 0.37343 0.38194 0.40733 0.46577 Eigenvalues --- 0.51986 0.58338 0.59881 1.02006 1.02362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.54616099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12132 0.04258 -0.30905 0.13795 0.00719 Iteration 1 RMS(Cart)= 0.00249901 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83757 -0.00002 -0.00006 -0.00002 -0.00008 2.83750 R2 2.54203 -0.00003 0.00000 -0.00004 -0.00004 2.54199 R3 2.05599 0.00000 -0.00001 0.00001 0.00000 2.05599 R4 2.79741 -0.00011 -0.00006 -0.00023 -0.00029 2.79713 R5 2.54581 -0.00002 -0.00007 0.00005 -0.00002 2.54579 R6 2.05101 0.00002 0.00003 0.00004 0.00007 2.05108 R7 2.56311 0.00002 0.00006 -0.00007 -0.00001 2.56310 R8 2.29580 0.00018 0.00002 0.00016 0.00017 2.29597 R9 2.71251 0.00003 0.00005 -0.00001 0.00004 2.71255 R10 2.55503 -0.00002 0.00000 -0.00008 -0.00008 2.55495 R11 2.28549 0.00010 0.00002 0.00012 0.00013 2.28562 R12 2.71011 0.00007 -0.00006 0.00017 0.00011 2.71022 R13 2.06608 0.00000 -0.00005 0.00001 -0.00004 2.06604 R14 2.06621 0.00000 0.00004 0.00000 0.00004 2.06625 R15 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06080 R16 2.06173 0.00000 0.00001 0.00000 0.00001 2.06174 R17 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R18 2.06766 -0.00002 0.00000 -0.00005 -0.00006 2.06760 R19 2.05892 0.00001 0.00002 0.00003 0.00005 2.05897 R20 2.76410 -0.00005 0.00003 -0.00013 -0.00010 2.76400 R21 2.05624 0.00001 0.00002 0.00001 0.00003 2.05627 A1 2.21821 0.00000 0.00004 0.00003 0.00007 2.21828 A2 1.98362 -0.00002 -0.00015 -0.00009 -0.00023 1.98339 A3 2.07498 0.00002 0.00006 0.00005 0.00011 2.07509 A4 2.16512 0.00000 0.00001 0.00009 0.00009 2.16521 A5 1.98403 -0.00002 0.00004 -0.00015 -0.00011 1.98392 A6 2.13355 0.00002 -0.00004 0.00005 0.00001 2.13356 A7 1.97516 -0.00002 -0.00016 0.00016 0.00000 1.97516 A8 2.15561 -0.00001 0.00003 -0.00007 -0.00004 2.15557 A9 2.15242 0.00003 0.00013 -0.00010 0.00004 2.15245 A10 2.00764 0.00003 0.00010 -0.00002 0.00008 2.00772 A11 2.09192 0.00004 0.00016 0.00018 0.00034 2.09226 A12 2.10406 -0.00001 -0.00007 -0.00015 -0.00023 2.10383 A13 2.08664 -0.00003 -0.00008 -0.00001 -0.00009 2.08654 A14 2.11286 0.00005 0.00007 0.00027 0.00035 2.11321 A15 1.93061 0.00000 0.00008 -0.00011 -0.00003 1.93058 A16 1.93047 0.00000 -0.00008 0.00006 -0.00003 1.93044 A17 1.84257 -0.00001 0.00001 -0.00008 -0.00007 1.84250 A18 1.89961 0.00000 -0.00001 -0.00001 -0.00002 1.89959 A19 1.93055 0.00001 0.00011 0.00005 0.00016 1.93071 A20 1.92994 0.00001 -0.00010 0.00009 -0.00001 1.92992 A21 1.83639 -0.00001 0.00001 0.00000 0.00001 1.83640 A22 1.93800 -0.00002 -0.00004 -0.00013 -0.00017 1.93784 A23 1.94793 0.00000 0.00000 0.00004 0.00004 1.94797 A24 1.91298 0.00001 -0.00001 0.00003 0.00002 1.91300 A25 1.91216 0.00001 0.00003 0.00005 0.00008 1.91224 A26 1.91478 0.00001 0.00001 0.00001 0.00002 1.91480 A27 2.04274 0.00001 0.00008 0.00001 0.00009 2.04283 A28 2.23167 -0.00001 -0.00009 -0.00003 -0.00012 2.23154 A29 2.00876 0.00000 0.00001 0.00003 0.00004 2.00879 A30 2.19885 -0.00002 -0.00028 -0.00006 -0.00035 2.19851 A31 2.05916 0.00000 0.00012 -0.00002 0.00010 2.05926 A32 2.02430 0.00002 0.00016 0.00009 0.00025 2.02455 D1 1.28931 -0.00001 -0.00137 -0.00151 -0.00287 1.28644 D2 -1.88886 0.00000 -0.00110 -0.00115 -0.00225 -1.89111 D3 -1.97582 -0.00002 -0.00177 -0.00163 -0.00340 -1.97922 D4 1.12919 0.00000 -0.00150 -0.00127 -0.00278 1.12642 D5 3.09582 -0.00001 -0.00012 -0.00030 -0.00042 3.09539 D6 -0.05354 0.00001 0.00028 0.00009 0.00036 -0.05317 D7 0.08349 0.00000 0.00031 -0.00016 0.00015 0.08365 D8 -3.06586 0.00001 0.00071 0.00023 0.00094 -3.06492 D9 0.02591 0.00001 0.00138 0.00143 0.00281 0.02872 D10 -3.11568 0.00001 0.00155 0.00136 0.00291 -3.11278 D11 3.13442 0.00002 0.00153 0.00107 0.00260 3.13702 D12 -0.00717 0.00002 0.00171 0.00099 0.00270 -0.00447 D13 3.14067 0.00001 0.00006 -0.00036 -0.00030 3.14037 D14 0.04591 -0.00001 -0.00003 -0.00050 -0.00053 0.04538 D15 0.03490 0.00000 -0.00011 0.00004 -0.00007 0.03483 D16 -3.05986 -0.00002 -0.00020 -0.00010 -0.00030 -3.06016 D17 -3.13094 0.00000 -0.00021 0.00029 0.00007 -3.13087 D18 0.01065 -0.00001 -0.00039 0.00037 -0.00002 0.01062 D19 -1.05003 -0.00001 0.00245 -0.00094 0.00150 -1.04853 D20 1.05602 -0.00002 0.00243 -0.00099 0.00144 1.05746 D21 -3.13900 -0.00001 0.00227 -0.00090 0.00137 -3.13763 D22 0.06514 0.00002 0.00162 0.00118 0.00280 0.06794 D23 -3.04024 0.00001 0.00136 0.00083 0.00218 -3.03806 D24 2.93537 -0.00002 -0.00174 -0.00225 -0.00398 2.93139 D25 -1.27954 -0.00002 -0.00176 -0.00227 -0.00403 -1.28357 D26 0.86289 -0.00002 -0.00178 -0.00232 -0.00410 0.85878 D27 0.53751 -0.00003 0.00134 -0.00137 -0.00004 0.53747 D28 -2.65010 -0.00002 0.00142 -0.00123 0.00019 -2.64991 D29 -2.61172 -0.00001 0.00173 -0.00099 0.00074 -2.61098 D30 0.48387 0.00000 0.00181 -0.00085 0.00096 0.48483 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010009 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-3.823056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479104 -0.763094 -0.337436 2 6 0 0.605298 -0.495727 0.136751 3 6 0 2.038960 -0.132489 0.196661 4 8 0 2.636820 -0.116895 -1.020696 5 6 0 -2.401142 0.137117 0.861797 6 8 0 -2.173314 1.459641 0.697509 7 6 0 4.032716 0.217374 -1.007614 8 1 0 4.185841 1.214334 -0.585792 9 1 0 4.596453 -0.507521 -0.414087 10 1 0 4.350332 0.188633 -2.050469 11 6 0 -2.085439 2.038727 -0.611624 12 1 0 -2.119766 3.117257 -0.450591 13 1 0 -1.143284 1.770038 -1.097090 14 1 0 -2.925689 1.735718 -1.243511 15 6 0 -1.457334 -1.180984 -1.106084 16 1 0 -1.695657 -1.871546 -1.914456 17 6 0 -0.045275 -0.815005 -0.998894 18 1 0 0.527384 -0.847408 -1.923579 19 1 0 -3.467866 -1.186235 -0.501760 20 1 0 0.119752 -0.515081 1.107283 21 8 0 2.622779 0.125724 1.230415 22 8 0 -2.577375 -0.304169 1.974046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132071 0.000000 3 C 4.593019 1.480175 0.000000 4 O 5.201643 2.368602 1.356332 0.000000 5 C 1.501539 3.156717 4.497732 5.384177 0.000000 6 O 2.470865 3.443631 4.530891 5.345566 1.352023 7 C 6.619233 3.683106 2.355365 1.435420 6.700422 8 H 6.956536 4.033195 2.652407 2.088248 6.829660 9 H 7.080586 4.029005 2.656019 2.088235 7.142113 10 H 7.105030 4.390621 3.239622 2.022351 7.352982 11 C 2.842596 3.771417 4.730557 5.207089 2.426264 12 H 3.898596 4.563398 5.317404 5.780128 3.268451 13 H 2.962811 3.116664 3.926841 4.225582 2.843568 14 H 2.695268 4.399129 5.496547 5.867140 2.694994 15 C 1.345163 2.503730 3.875636 4.231036 2.549651 16 H 2.080732 3.375606 4.629093 4.758987 3.498573 17 C 2.522646 1.347172 2.497842 2.771546 3.149415 18 H 3.400283 2.091581 2.700258 2.408022 4.159793 19 H 1.087980 4.180330 5.650071 6.219322 2.179094 20 H 2.983752 1.085385 2.158464 3.320011 2.615441 21 O 5.410856 2.377506 1.214976 2.264191 5.037439 22 O 2.358648 3.679913 4.949659 6.015927 1.209500 6 7 8 9 10 6 O 0.000000 7 C 6.554805 0.000000 8 H 6.491986 1.093303 0.000000 9 H 7.136885 1.093410 1.778446 0.000000 10 H 7.191995 1.090529 1.795661 1.795258 0.000000 11 C 1.434187 6.395776 6.325286 7.153327 6.849253 12 H 2.017100 6.824415 6.587874 7.632035 7.280015 13 H 2.092342 5.404604 5.382361 6.212758 5.795653 14 H 2.099964 7.126038 7.160886 7.893206 7.482321 15 C 3.276961 5.666193 6.152533 6.130314 6.041249 16 H 4.259968 6.164430 6.773479 6.610773 6.388804 17 C 3.546879 4.206649 4.710755 4.688517 4.629737 18 H 4.414334 3.776255 4.407353 4.353323 3.962879 19 H 3.180374 7.647531 8.021784 8.093305 8.087829 20 H 3.053783 4.507833 4.731855 4.728158 5.325825 21 O 5.006578 2.646714 2.631890 2.645899 3.708450 22 O 2.214462 7.270186 7.389162 7.563620 8.026998 11 12 13 14 15 11 C 0.000000 12 H 1.091026 0.000000 13 H 1.093401 1.785071 0.000000 14 H 1.094128 1.785185 1.788738 0.000000 15 C 3.317461 4.398109 2.967700 3.268349 0.000000 16 H 4.139992 5.216410 3.772842 3.869819 1.089559 17 C 3.529311 4.479603 2.810288 3.855232 1.462648 18 H 4.108265 4.989556 3.213291 4.365632 2.172251 19 H 3.510493 4.509993 3.807578 3.062998 2.099398 20 H 3.786745 4.542719 3.417059 4.457245 2.798145 21 O 5.405553 5.853784 4.722741 6.284735 4.879962 22 O 3.523756 4.218345 3.973768 3.825590 3.392712 16 17 18 19 20 16 H 0.000000 17 C 2.162936 0.000000 18 H 2.447622 1.088132 0.000000 19 H 2.367717 3.478373 4.254221 0.000000 20 H 3.777116 2.133815 3.076155 3.988793 0.000000 21 O 5.703349 3.601847 3.909648 6.466655 2.586685 22 O 4.284220 3.938382 5.012596 2.775002 2.840820 21 22 21 O 0.000000 22 O 5.270616 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 2.308222 1.048345 0.524355 2 6 0 -0.653294 0.031091 0.591352 3 6 0 -2.038842 -0.422424 0.335425 4 8 0 -2.804896 0.518453 -0.270833 5 6 0 2.458872 -0.434322 0.340992 6 8 0 2.289008 -0.982249 -0.883299 7 6 0 -4.161665 0.125178 -0.525677 8 1 0 -4.192201 -0.751824 -1.177785 9 1 0 -4.675648 -0.112310 0.409720 10 1 0 -4.628287 0.982220 -1.012501 11 6 0 2.046967 -0.161818 -2.034473 12 1 0 2.168620 -0.826835 -2.890797 13 1 0 1.030031 0.239732 -2.023314 14 1 0 2.767102 0.659062 -2.102878 15 6 0 1.162684 1.753472 0.525849 16 1 0 1.239607 2.823139 0.718296 17 6 0 -0.194508 1.261512 0.290598 18 1 0 -0.896101 1.979609 -0.129090 19 1 0 3.235657 1.551605 0.789488 20 1 0 -0.034179 -0.714215 1.080511 21 8 0 -2.450120 -1.525139 0.637148 22 8 0 2.767856 -1.140615 1.272963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591804 0.4522880 0.4388338 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6826569685 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 -0.000185 0.000051 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.725170765 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0091 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 -0.000007699 0.000002307 0.000031650 2 6 0.000028424 0.000011945 -0.000007721 3 6 -0.000045326 -0.000028538 -0.000031863 4 8 -0.000022122 0.000025238 -0.000010804 5 6 -0.000026082 0.000009349 -0.000043405 6 8 0.000043572 -0.000028096 0.000035156 7 6 0.000030836 -0.000024845 0.000000012 8 1 -0.000000286 0.000008627 -0.000007246 9 1 -0.000008937 0.000013206 0.000005440 10 1 -0.000002445 -0.000001388 -0.000000058 11 6 -0.000026197 0.000021422 -0.000057426 12 1 -0.000007162 -0.000004559 0.000006442 13 1 0.000007049 -0.000004586 0.000013355 14 1 0.000007619 -0.000010679 0.000008280 15 6 0.000021060 0.000028647 -0.000021570 16 1 0.000000132 0.000011594 -0.000004617 17 6 -0.000017361 -0.000020866 0.000010247 18 1 0.000003637 -0.000011017 0.000003820 19 1 0.000001431 -0.000003977 0.000006032 20 1 0.000013231 0.000005140 0.000003596 21 8 0.000020318 0.000005710 0.000043026 22 8 -0.000013690 -0.000004635 0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057426 RMS 0.000020141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047583 RMS 0.000015082 Search for a local minimum. Step number 14 out of a maximum of 93 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 7 6 8 9 10 11 12 13 14 DE= -4.47D-07 DEPred=-3.82D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.16D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00177 0.00338 0.00823 0.01096 0.01182 Eigenvalues --- 0.01942 0.01990 0.02027 0.02048 0.02253 Eigenvalues --- 0.02435 0.02938 0.03650 0.06452 0.06704 Eigenvalues --- 0.09916 0.10095 0.10535 0.10604 0.15181 Eigenvalues --- 0.15716 0.15947 0.15995 0.16005 0.16016 Eigenvalues --- 0.16054 0.16100 0.16199 0.16815 0.21395 Eigenvalues --- 0.22049 0.22202 0.22316 0.24375 0.25282 Eigenvalues --- 0.25960 0.26512 0.27441 0.32894 0.33725 Eigenvalues --- 0.33809 0.33916 0.33935 0.34097 0.34160 Eigenvalues --- 0.34240 0.34290 0.34438 0.34543 0.34937 Eigenvalues --- 0.36897 0.37055 0.38140 0.40471 0.46657 Eigenvalues --- 0.52079 0.58343 0.60001 0.99875 1.02310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.37361638D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48526 -0.40647 -0.18022 0.13192 -0.03049 Iteration 1 RMS(Cart)= 0.00141559 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000138 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 2.83750 -0.00003 -0.00002 -0.00012 -0.00014 2.83736 R2 2.54199 0.00002 -0.00002 0.00006 0.00005 2.54204 R3 2.05599 0.00000 0.00001 -0.00001 -0.00001 2.05598 R4 2.79713 -0.00003 -0.00017 -0.00007 -0.00024 2.79688 R5 2.54579 0.00001 0.00001 0.00002 0.00002 2.54581 R6 2.05108 0.00000 0.00003 -0.00002 0.00001 2.05109 R7 2.56310 0.00001 -0.00002 0.00002 0.00000 2.56309 R8 2.29597 0.00005 0.00011 0.00004 0.00015 2.29612 R9 2.71255 0.00002 0.00002 0.00004 0.00007 2.71262 R10 2.55495 -0.00002 -0.00008 -0.00003 -0.00011 2.55484 R11 2.28562 0.00002 0.00008 0.00001 0.00009 2.28572 R12 2.71022 0.00003 0.00009 0.00004 0.00013 2.71035 R13 2.06604 0.00000 0.00000 0.00001 0.00000 2.06605 R14 2.06625 -0.00001 0.00001 -0.00003 -0.00002 2.06623 R15 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R16 2.06174 0.00000 0.00000 -0.00001 -0.00001 2.06173 R17 2.06623 0.00000 0.00000 0.00001 0.00000 2.06623 R18 2.06760 -0.00001 -0.00003 -0.00002 -0.00005 2.06755 R19 2.05897 0.00000 0.00002 -0.00002 0.00001 2.05898 R20 2.76400 0.00000 -0.00005 0.00000 -0.00005 2.76395 R21 2.05627 0.00000 0.00002 -0.00002 0.00000 2.05628 A1 2.21828 0.00001 0.00007 0.00012 0.00019 2.21847 A2 1.98339 -0.00001 -0.00011 -0.00008 -0.00020 1.98319 A3 2.07509 0.00000 0.00004 -0.00002 0.00002 2.07511 A4 2.16521 -0.00001 0.00004 -0.00003 0.00001 2.16522 A5 1.98392 -0.00001 -0.00008 -0.00011 -0.00018 1.98374 A6 2.13356 0.00002 0.00004 0.00013 0.00017 2.13372 A7 1.97516 -0.00001 0.00009 -0.00006 0.00003 1.97519 A8 2.15557 0.00000 -0.00005 0.00001 -0.00004 2.15553 A9 2.15245 0.00001 -0.00004 0.00005 0.00001 2.15247 A10 2.00772 0.00001 0.00004 0.00004 0.00007 2.00779 A11 2.09226 -0.00002 0.00016 -0.00008 0.00008 2.09234 A12 2.10383 0.00001 -0.00009 0.00000 -0.00008 2.10375 A13 2.08654 0.00001 -0.00007 0.00008 0.00001 2.08655 A14 2.11321 -0.00004 0.00016 -0.00017 -0.00001 2.11320 A15 1.93058 0.00000 -0.00005 0.00001 -0.00004 1.93054 A16 1.93044 0.00000 0.00002 -0.00003 -0.00001 1.93043 A17 1.84250 0.00000 -0.00003 -0.00002 -0.00005 1.84246 A18 1.89959 0.00000 -0.00002 0.00000 -0.00002 1.89957 A19 1.93071 0.00000 0.00004 -0.00001 0.00003 1.93075 A20 1.92992 0.00001 0.00004 0.00005 0.00009 1.93001 A21 1.83640 0.00000 0.00000 -0.00002 -0.00002 1.83638 A22 1.93784 -0.00002 -0.00010 -0.00014 -0.00024 1.93760 A23 1.94797 -0.00001 0.00001 -0.00006 -0.00005 1.94792 A24 1.91300 0.00001 0.00003 0.00008 0.00011 1.91312 A25 1.91224 0.00001 0.00005 0.00009 0.00014 1.91238 A26 1.91480 0.00001 0.00002 0.00005 0.00007 1.91487 A27 2.04283 -0.00002 -0.00002 -0.00010 -0.00012 2.04271 A28 2.23154 0.00004 0.00004 0.00023 0.00027 2.23181 A29 2.00879 -0.00002 -0.00002 -0.00013 -0.00015 2.00864 A30 2.19851 0.00005 -0.00006 0.00022 0.00016 2.19867 A31 2.05926 -0.00002 -0.00003 -0.00011 -0.00014 2.05912 A32 2.02455 -0.00002 0.00009 -0.00011 -0.00002 2.02453 D1 1.28644 -0.00001 -0.00072 -0.00166 -0.00238 1.28406 D2 -1.89111 -0.00001 -0.00047 -0.00158 -0.00205 -1.89315 D3 -1.97922 -0.00001 -0.00069 -0.00159 -0.00227 -1.98149 D4 1.12642 -0.00001 -0.00044 -0.00150 -0.00194 1.12448 D5 3.09539 0.00001 0.00004 0.00024 0.00028 3.09567 D6 -0.05317 0.00001 0.00024 0.00039 0.00063 -0.05254 D7 0.08365 0.00000 0.00001 0.00017 0.00018 0.08383 D8 -3.06492 0.00000 0.00022 0.00031 0.00053 -3.06439 D9 0.02872 0.00000 0.00137 0.00026 0.00164 0.03035 D10 -3.11278 0.00000 0.00150 0.00017 0.00168 -3.11110 D11 3.13702 0.00000 0.00121 0.00012 0.00133 3.13835 D12 -0.00447 0.00000 0.00134 0.00004 0.00137 -0.00310 D13 3.14037 0.00000 -0.00027 0.00008 -0.00018 3.14019 D14 0.04538 0.00000 -0.00024 0.00013 -0.00011 0.04527 D15 0.03483 0.00000 -0.00009 0.00024 0.00015 0.03498 D16 -3.06016 0.00000 -0.00006 0.00028 0.00022 -3.05994 D17 -3.13087 0.00000 0.00010 0.00010 0.00019 -3.13068 D18 0.01062 0.00000 -0.00003 0.00019 0.00015 0.01077 D19 -1.04853 -0.00002 -0.00049 -0.00092 -0.00141 -1.04993 D20 1.05746 -0.00002 -0.00054 -0.00093 -0.00147 1.05599 D21 -3.13763 -0.00001 -0.00050 -0.00090 -0.00140 -3.13903 D22 0.06794 0.00000 0.00103 0.00075 0.00178 0.06972 D23 -3.03806 0.00000 0.00078 0.00067 0.00145 -3.03661 D24 2.93139 -0.00001 -0.00155 -0.00191 -0.00346 2.92793 D25 -1.28357 -0.00001 -0.00157 -0.00189 -0.00346 -1.28703 D26 0.85878 -0.00002 -0.00161 -0.00197 -0.00358 0.85520 D27 0.53747 -0.00001 -0.00035 -0.00041 -0.00076 0.53671 D28 -2.64991 -0.00001 -0.00038 -0.00046 -0.00083 -2.65074 D29 -2.61098 -0.00001 -0.00014 -0.00027 -0.00042 -2.61139 D30 0.48483 -0.00001 -0.00017 -0.00031 -0.00049 0.48434 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005791 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-1.925355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479521 -0.763290 -0.337294 2 6 0 0.605129 -0.495279 0.136806 3 6 0 2.038774 -0.132478 0.196573 4 8 0 2.636236 -0.115768 -1.020962 5 6 0 -2.402216 0.137058 0.861790 6 8 0 -2.172381 1.459193 0.697663 7 6 0 4.032310 0.217911 -1.008073 8 1 0 4.185854 1.214924 -0.586523 9 1 0 4.595754 -0.507034 -0.414348 10 1 0 4.349782 0.188753 -2.050957 11 6 0 -2.083845 2.038349 -0.611470 12 1 0 -2.120104 3.116828 -0.450540 13 1 0 -1.140598 1.771003 -1.095558 14 1 0 -2.922772 1.733817 -1.244333 15 6 0 -1.457568 -1.180829 -1.105933 16 1 0 -1.695770 -1.871398 -1.914341 17 6 0 -0.045505 -0.814996 -0.998696 18 1 0 0.527285 -0.847947 -1.923283 19 1 0 -3.468121 -1.186819 -0.501576 20 1 0 0.119776 -0.514184 1.107449 21 8 0 2.623032 0.124502 1.230482 22 8 0 -2.580440 -0.303906 1.973902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132358 0.000000 3 C 4.593249 1.480046 0.000000 4 O 5.201697 2.368512 1.356330 0.000000 5 C 1.501467 3.157464 4.498618 5.384670 0.000000 6 O 2.470810 3.442250 4.529717 5.343872 1.351963 7 C 6.619414 3.683064 2.355447 1.435455 6.701198 8 H 6.957202 4.033558 2.653051 2.088252 6.830964 9 H 7.080333 4.028523 2.655496 2.088248 7.142476 10 H 7.105098 4.390516 3.239651 2.022341 7.353656 11 C 2.842695 3.769585 4.728786 5.204524 2.426265 12 H 3.898374 4.562804 5.317237 5.779085 3.268153 13 H 2.964847 3.114854 3.924443 4.222551 2.844762 14 H 2.693461 4.395736 5.493288 5.862885 2.693765 15 C 1.345188 2.503817 3.875561 4.230934 2.549729 16 H 2.080684 3.375654 4.628890 4.758848 3.498551 17 C 2.522808 1.347185 2.497743 2.771489 3.149905 18 H 3.400501 2.091506 2.700053 2.407892 4.160389 19 H 1.087977 4.180565 5.650216 6.219331 2.178891 20 H 2.984239 1.085391 2.158228 3.319855 2.616278 21 O 5.411298 2.377434 1.215057 2.264267 5.038771 22 O 2.358569 3.682308 4.952315 6.018165 1.209549 6 7 8 9 10 6 O 0.000000 7 C 6.553512 0.000000 8 H 6.491221 1.093305 0.000000 9 H 7.135143 1.093400 1.778427 0.000000 10 H 7.190796 1.090525 1.795680 1.795302 0.000000 11 C 1.434256 6.393641 6.323589 7.150865 6.847240 12 H 2.017140 6.823985 6.587931 7.631280 7.279725 13 H 2.092234 5.401734 5.379538 6.209608 5.793149 14 H 2.099965 7.122286 7.157829 7.889139 7.478497 15 C 3.276223 5.666111 6.152856 6.129845 6.041039 16 H 4.259408 6.164206 6.773624 6.610200 6.388395 17 C 3.545867 4.206609 4.711142 4.688026 4.629613 18 H 4.413666 3.776091 4.407663 4.352648 3.962643 19 H 3.180958 7.647632 8.022401 8.092947 8.087793 20 H 3.052233 4.507695 4.732055 4.727609 5.325655 21 O 5.006125 2.646870 2.633048 2.644983 3.708589 22 O 2.214457 7.272753 7.392249 7.565894 8.029333 11 12 13 14 15 11 C 0.000000 12 H 1.091022 0.000000 13 H 1.093403 1.785140 0.000000 14 H 1.094100 1.785246 1.788760 0.000000 15 C 3.316599 4.397539 2.968820 3.265140 0.000000 16 H 4.139347 5.215857 3.774348 3.866784 1.089564 17 C 3.527939 4.479249 2.809982 3.851681 1.462619 18 H 4.107256 4.989697 3.213387 4.362266 2.172214 19 H 3.511411 4.510114 3.810366 3.062550 2.099430 20 H 3.784978 4.541877 3.415240 4.454379 2.798480 21 O 5.404655 5.854673 4.720841 6.282559 4.879962 22 O 3.523765 4.217968 3.974919 3.824467 3.393408 16 17 18 19 20 16 H 0.000000 17 C 2.162814 0.000000 18 H 2.447347 1.088134 0.000000 19 H 2.367653 3.478459 4.254333 0.000000 20 H 3.777493 2.133929 3.076166 3.989286 0.000000 21 O 5.703120 3.601803 3.909482 6.466972 2.586377 22 O 4.284636 3.939980 5.014178 2.774077 2.843611 21 22 21 O 0.000000 22 O 5.273739 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 2.308498 1.048202 0.524422 2 6 0 -0.653194 0.030564 0.591179 3 6 0 -2.038825 -0.422550 0.335735 4 8 0 -2.804623 0.518204 -0.271033 5 6 0 2.459775 -0.434227 0.340244 6 8 0 2.287635 -0.981946 -0.883756 7 6 0 -4.161686 0.125421 -0.525265 8 1 0 -4.192812 -0.751191 -1.177874 9 1 0 -4.675109 -0.112541 0.410307 10 1 0 -4.628340 0.982890 -1.011296 11 6 0 2.044633 -0.161217 -2.034600 12 1 0 2.167976 -0.825488 -2.891256 13 1 0 1.026890 0.238291 -2.023488 14 1 0 2.763190 0.661089 -2.102008 15 6 0 1.162783 1.753090 0.526180 16 1 0 1.239602 2.822700 0.719009 17 6 0 -0.194461 1.261215 0.291232 18 1 0 -0.896326 1.979621 -0.127474 19 1 0 3.235810 1.551515 0.789875 20 1 0 -0.034084 -0.715262 1.079565 21 8 0 -2.450483 -1.524983 0.638296 22 8 0 2.770979 -1.140603 1.271477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595823 0.4522533 0.4388133 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6864472238 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000145 -0.000019 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.725171032 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0091 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 -0.000015149 0.000011776 0.000017181 2 6 -0.000033183 -0.000006168 0.000007138 3 6 0.000076522 0.000005226 0.000052130 4 8 -0.000007405 0.000024026 -0.000005611 5 6 -0.000001708 -0.000046389 0.000042448 6 8 0.000025988 0.000020020 0.000001448 7 6 0.000005001 -0.000033767 0.000012650 8 1 -0.000000231 0.000011248 -0.000009298 9 1 -0.000004968 0.000009921 0.000001500 10 1 0.000002520 0.000002898 0.000000795 11 6 -0.000013367 0.000006037 -0.000005088 12 1 -0.000003470 -0.000001012 -0.000003402 13 1 0.000000720 0.000001847 0.000001333 14 1 0.000005779 -0.000000322 -0.000001631 15 6 0.000013079 -0.000004003 -0.000019445 16 1 -0.000000643 0.000004734 0.000001851 17 6 -0.000011767 0.000003672 0.000013375 18 1 -0.000004738 -0.000005272 0.000000773 19 1 0.000006879 -0.000009372 -0.000007968 20 1 -0.000006548 -0.000001173 -0.000006034 21 8 -0.000028368 -0.000008023 -0.000059069 22 8 -0.000004943 0.000014093 -0.000035075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076522 RMS 0.000019541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065602 RMS 0.000011814 Search for a local minimum. Step number 15 out of a maximum of 93 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 7 6 8 9 10 11 12 13 14 15 DE= -2.68D-07 DEPred=-1.93D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.91D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00175 0.00318 0.00492 0.01107 0.01184 Eigenvalues --- 0.01943 0.01995 0.02026 0.02059 0.02257 Eigenvalues --- 0.02465 0.02939 0.03654 0.06506 0.06675 Eigenvalues --- 0.09921 0.10107 0.10515 0.10606 0.15292 Eigenvalues --- 0.15901 0.15976 0.15995 0.16011 0.16025 Eigenvalues --- 0.16056 0.16112 0.16542 0.16848 0.21490 Eigenvalues --- 0.22089 0.22202 0.22490 0.24395 0.25418 Eigenvalues --- 0.26111 0.26703 0.27461 0.32940 0.33680 Eigenvalues --- 0.33825 0.33923 0.33934 0.34141 0.34165 Eigenvalues --- 0.34251 0.34291 0.34499 0.34669 0.35573 Eigenvalues --- 0.36815 0.37771 0.39026 0.40607 0.46717 Eigenvalues --- 0.53090 0.58364 0.60014 1.02260 1.10149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.28277862D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38075 -0.20168 -0.29376 0.07547 0.03923 Iteration 1 RMS(Cart)= 0.00159797 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83736 0.00000 -0.00005 -0.00002 -0.00007 2.83730 R2 2.54204 0.00000 0.00000 0.00003 0.00003 2.54207 R3 2.05598 0.00000 0.00000 -0.00001 0.00000 2.05598 R4 2.79688 0.00004 -0.00014 0.00014 0.00001 2.79689 R5 2.54581 0.00000 0.00002 -0.00001 0.00001 2.54582 R6 2.05109 0.00000 0.00001 0.00000 0.00001 2.05110 R7 2.56309 0.00000 0.00000 -0.00001 -0.00001 2.56309 R8 2.29612 -0.00007 0.00008 -0.00007 0.00002 2.29614 R9 2.71262 0.00000 0.00003 0.00000 0.00003 2.71265 R10 2.55484 0.00003 -0.00004 0.00006 0.00002 2.55486 R11 2.28572 -0.00004 0.00004 -0.00004 0.00001 2.28572 R12 2.71035 0.00001 0.00011 0.00000 0.00011 2.71046 R13 2.06605 0.00001 0.00002 0.00001 0.00003 2.06608 R14 2.06623 -0.00001 -0.00003 -0.00001 -0.00004 2.06619 R15 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.06173 0.00000 -0.00001 0.00000 0.00000 2.06173 R17 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R18 2.06755 0.00000 -0.00003 -0.00001 -0.00004 2.06751 R19 2.05898 0.00000 0.00000 0.00000 0.00000 2.05897 R20 2.76395 -0.00001 -0.00006 -0.00003 -0.00009 2.76386 R21 2.05628 0.00000 0.00000 -0.00001 0.00000 2.05627 A1 2.21847 -0.00001 0.00005 0.00003 0.00008 2.21855 A2 1.98319 0.00002 -0.00005 0.00004 -0.00001 1.98318 A3 2.07511 -0.00001 0.00001 -0.00008 -0.00007 2.07504 A4 2.16522 -0.00001 -0.00002 0.00001 -0.00001 2.16520 A5 1.98374 0.00001 -0.00009 0.00005 -0.00005 1.98369 A6 2.13372 -0.00001 0.00011 -0.00005 0.00006 2.13378 A7 1.97519 0.00001 0.00002 0.00005 0.00007 1.97526 A8 2.15553 0.00000 -0.00003 0.00002 -0.00001 2.15552 A9 2.15247 -0.00001 0.00001 -0.00007 -0.00006 2.15241 A10 2.00779 -0.00002 0.00003 -0.00005 -0.00002 2.00777 A11 2.09234 0.00000 0.00000 0.00005 0.00005 2.09239 A12 2.10375 0.00000 0.00001 -0.00004 -0.00003 2.10371 A13 2.08655 0.00000 0.00000 -0.00001 -0.00001 2.08654 A14 2.11320 0.00000 0.00000 0.00005 0.00005 2.11325 A15 1.93054 0.00000 -0.00005 -0.00001 -0.00005 1.93048 A16 1.93043 0.00000 0.00002 0.00001 0.00003 1.93045 A17 1.84246 0.00000 -0.00004 0.00004 0.00000 1.84246 A18 1.89957 0.00000 -0.00001 0.00001 0.00001 1.89958 A19 1.93075 -0.00001 -0.00002 -0.00006 -0.00008 1.93067 A20 1.93001 0.00000 0.00009 0.00001 0.00010 1.93011 A21 1.83638 0.00000 -0.00004 0.00005 0.00002 1.83640 A22 1.93760 0.00000 -0.00011 -0.00002 -0.00013 1.93747 A23 1.94792 0.00000 -0.00003 0.00003 0.00001 1.94792 A24 1.91312 0.00000 0.00006 -0.00002 0.00004 1.91316 A25 1.91238 0.00000 0.00006 -0.00002 0.00005 1.91243 A26 1.91487 0.00000 0.00005 -0.00003 0.00002 1.91489 A27 2.04271 0.00000 -0.00005 -0.00001 -0.00006 2.04265 A28 2.23181 0.00000 0.00011 0.00002 0.00014 2.23195 A29 2.00864 0.00000 -0.00007 -0.00001 -0.00008 2.00857 A30 2.19867 0.00001 0.00014 0.00002 0.00016 2.19882 A31 2.05912 0.00000 -0.00009 0.00001 -0.00007 2.05904 A32 2.02453 -0.00001 -0.00005 -0.00003 -0.00008 2.02445 D1 1.28406 0.00000 -0.00038 -0.00062 -0.00100 1.28306 D2 -1.89315 -0.00001 -0.00029 -0.00054 -0.00084 -1.89399 D3 -1.98149 0.00000 -0.00028 -0.00077 -0.00105 -1.98255 D4 1.12448 -0.00001 -0.00019 -0.00070 -0.00089 1.12359 D5 3.09567 0.00000 0.00001 -0.00003 -0.00003 3.09565 D6 -0.05254 0.00000 0.00019 -0.00002 0.00017 -0.05237 D7 0.08383 0.00000 -0.00010 0.00012 0.00002 0.08385 D8 -3.06439 0.00000 0.00009 0.00013 0.00022 -3.06417 D9 0.03035 0.00000 0.00043 -0.00035 0.00008 0.03043 D10 -3.11110 0.00000 0.00043 -0.00033 0.00010 -3.11100 D11 3.13835 0.00000 0.00044 -0.00033 0.00011 3.13846 D12 -0.00310 0.00000 0.00044 -0.00032 0.00012 -0.00297 D13 3.14019 0.00000 0.00006 -0.00010 -0.00004 3.14015 D14 0.04527 0.00000 -0.00007 0.00001 -0.00006 0.04521 D15 0.03498 0.00000 0.00006 -0.00012 -0.00007 0.03491 D16 -3.05994 0.00000 -0.00008 -0.00001 -0.00008 -3.06002 D17 -3.13068 0.00000 0.00008 0.00009 0.00017 -3.13050 D18 0.01077 0.00000 0.00008 0.00008 0.00015 0.01093 D19 -1.04993 -0.00002 -0.00184 -0.00064 -0.00248 -1.05242 D20 1.05599 -0.00001 -0.00186 -0.00063 -0.00249 1.05350 D21 -3.13903 -0.00001 -0.00177 -0.00059 -0.00236 -3.14139 D22 0.06972 0.00000 0.00021 0.00081 0.00103 0.07074 D23 -3.03661 0.00001 0.00013 0.00074 0.00086 -3.03574 D24 2.92793 -0.00001 -0.00094 -0.00101 -0.00195 2.92599 D25 -1.28703 -0.00001 -0.00095 -0.00100 -0.00195 -1.28899 D26 0.85520 -0.00001 -0.00098 -0.00104 -0.00202 0.85318 D27 0.53671 -0.00001 -0.00120 -0.00010 -0.00130 0.53541 D28 -2.65074 -0.00001 -0.00107 -0.00021 -0.00128 -2.65202 D29 -2.61139 -0.00001 -0.00102 -0.00009 -0.00110 -2.61250 D30 0.48434 -0.00001 -0.00089 -0.00020 -0.00109 0.48325 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007061 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-8.729161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479676 -0.763542 -0.337587 2 6 0 0.604899 -0.494274 0.136451 3 6 0 2.038593 -0.131639 0.196167 4 8 0 2.636326 -0.115922 -1.021245 5 6 0 -2.402726 0.136357 0.861813 6 8 0 -2.172020 1.458431 0.698342 7 6 0 4.032513 0.217361 -1.008240 8 1 0 4.185971 1.215639 -0.589623 9 1 0 4.595254 -0.505895 -0.411830 10 1 0 4.350799 0.185016 -2.050779 11 6 0 -2.083426 2.038326 -0.610523 12 1 0 -2.120939 3.116688 -0.449119 13 1 0 -1.139599 1.772166 -1.094130 14 1 0 -2.921636 1.733136 -1.243984 15 6 0 -1.457588 -1.180621 -1.106325 16 1 0 -1.695670 -1.870957 -1.914963 17 6 0 -0.045570 -0.814848 -0.998908 18 1 0 0.527445 -0.848587 -1.923325 19 1 0 -3.468149 -1.187271 -0.502107 20 1 0 0.119408 -0.512250 1.107048 21 8 0 2.622723 0.126027 1.229987 22 8 0 -2.581843 -0.304932 1.973658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132383 0.000000 3 C 4.593359 1.480050 0.000000 4 O 5.201950 2.368566 1.356327 0.000000 5 C 1.501432 3.157476 4.498913 5.385313 0.000000 6 O 2.470822 3.440939 4.528770 5.343759 1.351971 7 C 6.619710 3.683107 2.355444 1.435474 6.701937 8 H 6.957839 4.034236 2.654026 2.088241 6.832455 9 H 7.080010 4.027863 2.654477 2.088268 7.141875 10 H 7.105644 4.390578 3.239651 2.022355 7.354975 11 C 2.842880 3.768173 4.727635 5.204376 2.426357 12 H 3.898373 4.562032 5.316928 5.780024 3.268075 13 H 2.966138 3.113576 3.923040 4.222298 2.845535 14 H 2.692635 4.393564 5.491383 5.861704 2.693204 15 C 1.345205 2.503881 3.875581 4.230952 2.549761 16 H 2.080661 3.375823 4.628911 4.758684 3.498532 17 C 2.522866 1.347189 2.497742 2.771563 3.150120 18 H 3.400673 2.091462 2.699968 2.407888 4.160890 19 H 1.087976 4.180637 5.650323 6.219478 2.178852 20 H 2.984184 1.085395 2.158203 3.319877 2.615720 21 O 5.411386 2.377437 1.215065 2.264237 5.038928 22 O 2.358519 3.683274 4.953578 6.019507 1.209553 6 7 8 9 10 6 O 0.000000 7 C 6.553541 0.000000 8 H 6.491675 1.093320 0.000000 9 H 7.133517 1.093381 1.778428 0.000000 10 H 7.192108 1.090523 1.795642 1.795347 0.000000 11 C 1.434313 6.393653 6.323178 7.149637 6.848966 12 H 2.017199 6.825225 6.588690 7.630974 7.283091 13 H 2.092194 5.401439 5.378284 6.208352 5.794712 14 H 2.100004 7.121329 7.156400 7.887292 7.479031 15 C 3.275947 5.666144 6.152950 6.129802 6.041053 16 H 4.259237 6.164033 6.773279 6.610487 6.387900 17 C 3.545454 4.206698 4.711298 4.688002 4.629711 18 H 4.413907 3.776126 4.407335 4.353059 3.962652 19 H 3.181315 7.647816 8.022916 8.092645 8.088109 20 H 3.049797 4.507679 4.732993 4.726545 5.325666 21 O 5.004749 2.646792 2.634763 2.643060 3.708524 22 O 2.214460 7.274216 7.394988 7.565822 8.031044 11 12 13 14 15 11 C 0.000000 12 H 1.091020 0.000000 13 H 1.093401 1.785163 0.000000 14 H 1.094080 1.785257 1.788752 0.000000 15 C 3.316490 4.397592 2.969885 3.263796 0.000000 16 H 4.139373 5.215953 3.775623 3.865578 1.089561 17 C 3.527648 4.479554 2.810446 3.850200 1.462574 18 H 4.107841 4.991055 3.214801 4.361531 2.172117 19 H 3.511935 4.510194 3.811942 3.062325 2.099400 20 H 3.782586 4.539824 3.413039 4.451635 2.798688 21 O 5.402981 5.853699 4.718725 6.280386 4.880022 22 O 3.523814 4.217791 3.975642 3.823925 3.393681 16 17 18 19 20 16 H 0.000000 17 C 2.162719 0.000000 18 H 2.446948 1.088132 0.000000 19 H 2.367545 3.478442 4.254332 0.000000 20 H 3.777982 2.133971 3.076162 3.989436 0.000000 21 O 5.703260 3.601806 3.909404 6.467119 2.586329 22 O 4.284754 3.940665 5.014949 2.773711 2.844425 21 22 21 O 0.000000 22 O 5.275063 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 2.308562 1.049589 0.522024 2 6 0 -0.652937 0.031408 0.590267 3 6 0 -2.038676 -0.422116 0.336118 4 8 0 -2.804962 0.517813 -0.271304 5 6 0 2.460221 -0.433170 0.341130 6 8 0 2.287045 -0.983855 -0.881401 7 6 0 -4.162187 0.124582 -0.524076 8 1 0 -4.193701 -0.751359 -1.177593 9 1 0 -4.674197 -0.114666 0.411920 10 1 0 -4.629931 0.982277 -1.008654 11 6 0 2.043766 -0.165899 -2.034231 12 1 0 2.168234 -0.831924 -2.889358 13 1 0 1.025578 0.232501 -2.024404 14 1 0 2.761442 0.657031 -2.103063 15 6 0 1.162700 1.754272 0.522285 16 1 0 1.239385 2.824307 0.712776 17 6 0 -0.194515 1.261789 0.288721 18 1 0 -0.896750 1.979591 -0.130393 19 1 0 3.235745 1.553716 0.786371 20 1 0 -0.033498 -0.713876 1.079072 21 8 0 -2.450067 -1.524239 0.640201 22 8 0 2.772496 -1.137258 1.273741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6599784 0.4522431 0.4387629 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6890352382 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000990 -0.000075 -0.000035 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.725171129 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0091 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 -0.000020138 0.000012647 0.000003408 2 6 -0.000029058 -0.000005565 0.000010912 3 6 0.000087710 0.000013766 0.000061455 4 8 -0.000006862 0.000011432 -0.000009852 5 6 0.000001277 -0.000037312 0.000049411 6 8 0.000011236 0.000031870 -0.000021128 7 6 -0.000008652 -0.000023657 0.000012487 8 1 0.000001063 0.000007573 -0.000006219 9 1 -0.000001984 0.000005790 -0.000000707 10 1 0.000001688 0.000002596 -0.000000267 11 6 -0.000004312 -0.000012572 0.000028146 12 1 -0.000001413 0.000000010 -0.000003632 13 1 0.000000844 0.000001812 -0.000004772 14 1 0.000000090 0.000000454 -0.000004939 15 6 -0.000000121 -0.000013915 -0.000012490 16 1 -0.000001834 0.000001792 0.000005337 17 6 0.000008915 0.000014496 0.000002976 18 1 -0.000004310 -0.000001692 0.000000934 19 1 0.000006747 -0.000007047 -0.000006196 20 1 -0.000001176 -0.000007394 -0.000008864 21 8 -0.000038914 -0.000008437 -0.000058684 22 8 -0.000000795 0.000013353 -0.000037315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087710 RMS 0.000020771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070424 RMS 0.000011373 Search for a local minimum. Step number 16 out of a maximum of 93 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 7 6 8 9 10 11 12 13 14 15 16 DE= -9.70D-08 DEPred=-8.73D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.41D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00177 0.00286 0.00384 0.01115 0.01271 Eigenvalues --- 0.01941 0.01997 0.02024 0.02060 0.02286 Eigenvalues --- 0.02481 0.02955 0.03639 0.06439 0.06702 Eigenvalues --- 0.09922 0.10114 0.10475 0.10610 0.15359 Eigenvalues --- 0.15915 0.15994 0.16000 0.16014 0.16039 Eigenvalues --- 0.16063 0.16113 0.16559 0.16788 0.21442 Eigenvalues --- 0.21968 0.22201 0.22394 0.24628 0.25590 Eigenvalues --- 0.26514 0.27072 0.27465 0.32869 0.33669 Eigenvalues --- 0.33823 0.33914 0.33926 0.34133 0.34179 Eigenvalues --- 0.34252 0.34292 0.34508 0.34689 0.35682 Eigenvalues --- 0.36546 0.37893 0.38873 0.41329 0.46677 Eigenvalues --- 0.53119 0.58381 0.60178 1.02285 1.10328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.48726663D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50613 -0.51554 -0.15309 0.17545 -0.01296 Iteration 1 RMS(Cart)= 0.00098235 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83730 0.00000 -0.00002 0.00000 -0.00002 2.83728 R2 2.54207 0.00001 0.00002 0.00000 0.00003 2.54209 R3 2.05598 0.00000 0.00000 -0.00001 -0.00001 2.05597 R4 2.79689 0.00003 0.00005 0.00002 0.00007 2.79696 R5 2.54582 0.00000 0.00001 0.00000 0.00000 2.54582 R6 2.05110 -0.00001 -0.00001 -0.00001 -0.00001 2.05108 R7 2.56309 0.00000 0.00000 0.00000 0.00000 2.56309 R8 2.29614 -0.00007 -0.00002 -0.00004 -0.00005 2.29609 R9 2.71265 -0.00001 0.00001 -0.00002 -0.00001 2.71264 R10 2.55486 0.00002 0.00002 0.00004 0.00006 2.55491 R11 2.28572 -0.00004 -0.00002 -0.00002 -0.00003 2.28569 R12 2.71046 -0.00002 0.00003 -0.00004 -0.00001 2.71045 R13 2.06608 0.00000 0.00002 0.00001 0.00002 2.06610 R14 2.06619 0.00000 -0.00002 -0.00001 -0.00003 2.06616 R15 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R17 2.06623 0.00000 0.00000 0.00001 0.00001 2.06624 R18 2.06751 0.00000 -0.00001 0.00001 0.00000 2.06751 R19 2.05897 0.00000 -0.00001 0.00000 -0.00001 2.05896 R20 2.76386 0.00001 -0.00003 0.00003 0.00000 2.76386 R21 2.05627 0.00000 -0.00001 0.00000 0.00000 2.05627 A1 2.21855 0.00000 0.00003 -0.00002 0.00002 2.21857 A2 1.98318 0.00001 0.00003 0.00003 0.00006 1.98323 A3 2.07504 -0.00001 -0.00005 -0.00003 -0.00008 2.07496 A4 2.16520 -0.00001 -0.00002 -0.00003 -0.00005 2.16516 A5 1.98369 0.00001 0.00000 0.00003 0.00003 1.98372 A6 2.13378 0.00000 0.00002 0.00000 0.00002 2.13381 A7 1.97526 -0.00001 0.00004 -0.00010 -0.00006 1.97520 A8 2.15552 0.00000 0.00000 0.00000 0.00000 2.15552 A9 2.15241 0.00001 -0.00004 0.00010 0.00006 2.15247 A10 2.00777 -0.00001 -0.00002 -0.00002 -0.00004 2.00773 A11 2.09239 -0.00001 -0.00002 0.00000 -0.00002 2.09237 A12 2.10371 0.00000 0.00002 -0.00001 0.00001 2.10372 A13 2.08654 0.00001 0.00001 0.00001 0.00002 2.08656 A14 2.11325 -0.00001 -0.00003 0.00001 -0.00002 2.11323 A15 1.93048 0.00000 -0.00002 0.00000 -0.00002 1.93046 A16 1.93045 0.00000 0.00002 0.00002 0.00004 1.93049 A17 1.84246 0.00000 0.00001 -0.00002 -0.00001 1.84245 A18 1.89958 0.00000 0.00001 0.00001 0.00002 1.89959 A19 1.93067 -0.00001 -0.00006 -0.00002 -0.00008 1.93058 A20 1.93011 0.00000 0.00005 0.00001 0.00006 1.93017 A21 1.83640 0.00000 0.00001 0.00001 0.00002 1.83642 A22 1.93747 0.00001 -0.00004 0.00003 -0.00001 1.93746 A23 1.94792 0.00000 0.00000 0.00003 0.00002 1.94795 A24 1.91316 0.00000 0.00002 -0.00002 0.00000 1.91316 A25 1.91243 0.00000 0.00001 -0.00002 -0.00001 1.91242 A26 1.91489 -0.00001 0.00000 -0.00003 -0.00002 1.91486 A27 2.04265 0.00000 -0.00004 -0.00001 -0.00005 2.04260 A28 2.23195 0.00000 0.00009 -0.00001 0.00008 2.23202 A29 2.00857 0.00000 -0.00005 0.00002 -0.00003 2.00854 A30 2.19882 0.00001 0.00013 -0.00003 0.00010 2.19892 A31 2.05904 0.00000 -0.00005 0.00002 -0.00003 2.05901 A32 2.02445 -0.00001 -0.00008 0.00001 -0.00007 2.02438 D1 1.28306 0.00000 -0.00008 -0.00041 -0.00049 1.28256 D2 -1.89399 0.00000 -0.00009 -0.00036 -0.00045 -1.89444 D3 -1.98255 0.00000 -0.00002 -0.00055 -0.00057 -1.98312 D4 1.12359 -0.00001 -0.00003 -0.00050 -0.00053 1.12306 D5 3.09565 0.00000 0.00006 -0.00009 -0.00003 3.09562 D6 -0.05237 0.00000 0.00004 -0.00003 0.00001 -0.05236 D7 0.08385 0.00000 0.00000 0.00004 0.00004 0.08389 D8 -3.06417 0.00000 -0.00003 0.00011 0.00008 -3.06408 D9 0.03043 0.00000 -0.00037 -0.00015 -0.00051 0.02992 D10 -3.11100 0.00000 -0.00037 -0.00015 -0.00052 -3.11152 D11 3.13846 0.00000 -0.00033 -0.00014 -0.00047 3.13799 D12 -0.00297 -0.00001 -0.00033 -0.00015 -0.00048 -0.00345 D13 3.14015 0.00000 0.00001 -0.00001 0.00000 3.14015 D14 0.04521 0.00000 0.00005 0.00001 0.00006 0.04528 D15 0.03491 0.00000 -0.00003 -0.00001 -0.00004 0.03487 D16 -3.06002 0.00000 0.00002 0.00001 0.00002 -3.06000 D17 -3.13050 0.00000 0.00007 0.00005 0.00012 -3.13038 D18 0.01093 0.00000 0.00007 0.00006 0.00013 0.01106 D19 -1.05242 -0.00001 -0.00140 -0.00030 -0.00170 -1.05412 D20 1.05350 -0.00001 -0.00140 -0.00027 -0.00167 1.05183 D21 -3.14139 0.00000 -0.00132 -0.00026 -0.00159 3.14021 D22 0.07074 0.00000 0.00012 0.00038 0.00050 0.07124 D23 -3.03574 0.00000 0.00013 0.00033 0.00046 -3.03529 D24 2.92599 0.00000 -0.00039 -0.00047 -0.00086 2.92513 D25 -1.28899 0.00000 -0.00038 -0.00048 -0.00086 -1.28984 D26 0.85318 0.00000 -0.00040 -0.00047 -0.00087 0.85231 D27 0.53541 0.00000 -0.00058 0.00030 -0.00028 0.53513 D28 -2.65202 0.00000 -0.00062 0.00028 -0.00034 -2.65236 D29 -2.61250 0.00000 -0.00061 0.00036 -0.00025 -2.61274 D30 0.48325 0.00000 -0.00065 0.00034 -0.00030 0.48295 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004847 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-2.834672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479766 -0.763625 -0.337792 2 6 0 0.604879 -0.493886 0.136399 3 6 0 2.038598 -0.131190 0.196061 4 8 0 2.636387 -0.116169 -1.021334 5 6 0 -2.403075 0.135980 0.861834 6 8 0 -2.171952 1.458055 0.698720 7 6 0 4.032601 0.216976 -1.008385 8 1 0 4.185959 1.216154 -0.591850 9 1 0 4.595004 -0.505042 -0.410185 10 1 0 4.351344 0.182451 -2.050715 11 6 0 -2.083279 2.038274 -0.609989 12 1 0 -2.121334 3.116587 -0.448381 13 1 0 -1.139196 1.772648 -1.093398 14 1 0 -2.921160 1.732837 -1.243762 15 6 0 -1.457537 -1.180393 -1.106535 16 1 0 -1.695497 -1.870576 -1.915331 17 6 0 -0.045551 -0.814546 -0.998961 18 1 0 0.527526 -0.848363 -1.923334 19 1 0 -3.468120 -1.187535 -0.502536 20 1 0 0.119377 -0.511783 1.106982 21 8 0 2.622600 0.127061 1.229772 22 8 0 -2.582717 -0.305505 1.973498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132515 0.000000 3 C 4.593538 1.480087 0.000000 4 O 5.202062 2.368552 1.356329 0.000000 5 C 1.501424 3.157653 4.499232 5.385729 0.000000 6 O 2.470824 3.440504 4.528476 5.343865 1.352001 7 C 6.619834 3.683088 2.355410 1.435468 6.702403 8 H 6.958158 4.034689 2.654675 2.088233 6.833399 9 H 7.079865 4.027404 2.653774 2.088278 7.141573 10 H 7.105859 4.390546 3.239624 2.022344 7.355765 11 C 2.842874 3.767641 4.727172 5.204429 2.426366 12 H 3.898301 4.561766 5.316803 5.780562 3.268036 13 H 2.966606 3.113097 3.922458 4.222304 2.845875 14 H 2.692199 4.392731 5.490617 5.861282 2.692935 15 C 1.345219 2.503944 3.875634 4.230844 2.549775 16 H 2.080636 3.375885 4.628920 4.758402 3.498511 17 C 2.522924 1.347190 2.497744 2.771465 3.150234 18 H 3.400725 2.091443 2.699909 2.407697 4.161071 19 H 1.087972 4.180754 5.650473 6.219484 2.178880 20 H 2.984350 1.085387 2.158249 3.319877 2.615810 21 O 5.411537 2.377444 1.215036 2.264251 5.039134 22 O 2.358503 3.683909 4.954414 6.020292 1.209536 6 7 8 9 10 6 O 0.000000 7 C 6.553698 0.000000 8 H 6.492081 1.093333 0.000000 9 H 7.132680 1.093366 1.778436 0.000000 10 H 7.193049 1.090523 1.795600 1.795370 0.000000 11 C 1.434307 6.393734 6.322939 7.148975 6.850120 12 H 2.017209 6.825852 6.588943 7.630652 7.285066 13 H 2.092186 5.401373 5.377594 6.207714 5.795793 14 H 2.100013 7.120957 7.155633 7.886423 7.479584 15 C 3.275781 5.666029 6.152835 6.129784 6.040854 16 H 4.259115 6.163727 6.772815 6.610639 6.387294 17 C 3.545196 4.206596 4.711173 4.687984 4.629565 18 H 4.413832 3.775928 4.406723 4.353374 3.962371 19 H 3.181543 7.647833 8.023131 8.092484 8.088123 20 H 3.049119 4.507681 4.733803 4.725789 5.325651 21 O 5.004128 2.646797 2.636005 2.641854 3.708533 22 O 2.214482 7.275097 7.396717 7.565808 8.032035 11 12 13 14 15 11 C 0.000000 12 H 1.091020 0.000000 13 H 1.093404 1.785164 0.000000 14 H 1.094077 1.785250 1.788739 0.000000 15 C 3.316312 4.397480 2.970179 3.263117 0.000000 16 H 4.139251 5.215848 3.775993 3.864950 1.089555 17 C 3.527353 4.479488 2.810436 3.849443 1.462574 18 H 4.107779 4.991269 3.215036 4.360945 2.172068 19 H 3.512147 4.510236 3.812570 3.062214 2.099360 20 H 3.781861 4.539274 3.412375 4.450751 2.798813 21 O 5.402107 5.853065 4.717647 6.279344 4.880091 22 O 3.523797 4.217711 3.975968 3.823630 3.393827 16 17 18 19 20 16 H 0.000000 17 C 2.162697 0.000000 18 H 2.446797 1.088130 0.000000 19 H 2.367431 3.478440 4.254280 0.000000 20 H 3.778156 2.133978 3.076148 3.989652 0.000000 21 O 5.703349 3.601792 3.909331 6.467297 2.586373 22 O 4.284811 3.941046 5.015337 2.773565 2.845121 21 22 21 O 0.000000 22 O 5.275942 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 2.308578 1.050246 0.520959 2 6 0 -0.652909 0.031678 0.589975 3 6 0 -2.038696 -0.422058 0.336248 4 8 0 -2.805164 0.517714 -0.271192 5 6 0 2.460521 -0.432655 0.341538 6 8 0 2.286861 -0.984645 -0.880368 7 6 0 -4.162452 0.124373 -0.523422 8 1 0 -4.194170 -0.750717 -1.178088 9 1 0 -4.673685 -0.116264 0.412625 10 1 0 -4.630818 0.982520 -1.006597 11 6 0 2.043400 -0.167878 -2.033995 12 1 0 2.168348 -0.834615 -2.888496 13 1 0 1.025012 0.230034 -2.024716 14 1 0 2.760665 0.655353 -2.103467 15 6 0 1.162579 1.754731 0.520542 16 1 0 1.239128 2.824953 0.710001 17 6 0 -0.194592 1.261875 0.287517 18 1 0 -0.896948 1.979335 -0.131975 19 1 0 3.235619 1.554856 0.784866 20 1 0 -0.033387 -0.713247 1.079204 21 8 0 -2.449884 -1.524136 0.640650 22 8 0 2.773395 -1.135693 1.274718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6602307 0.4522264 0.4387231 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6882930514 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000404 -0.000035 -0.000024 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.725171163 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0091 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 -0.000007088 0.000004520 -0.000003801 2 6 -0.000016439 -0.000006385 0.000004137 3 6 0.000030459 0.000003209 0.000028373 4 8 0.000005039 0.000006176 0.000002082 5 6 0.000001176 -0.000014498 0.000022173 6 8 0.000004022 0.000015527 -0.000017224 7 6 -0.000006397 -0.000008579 0.000001622 8 1 0.000001201 0.000003417 -0.000002478 9 1 -0.000000288 0.000001811 -0.000000131 10 1 0.000003038 0.000001668 -0.000000068 11 6 -0.000001505 -0.000008873 0.000024557 12 1 -0.000000105 0.000001278 -0.000002620 13 1 0.000000011 0.000001094 -0.000003447 14 1 -0.000000921 0.000000530 -0.000003475 15 6 -0.000003231 -0.000007486 0.000000374 16 1 -0.000000272 -0.000001905 0.000002554 17 6 0.000006512 0.000008497 -0.000002485 18 1 -0.000002784 0.000001787 0.000000804 19 1 0.000002785 -0.000002791 -0.000000995 20 1 -0.000002702 -0.000003715 -0.000003513 21 8 -0.000012921 -0.000001766 -0.000030444 22 8 0.000000411 0.000006484 -0.000015996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030459 RMS 0.000009539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032482 RMS 0.000005727 Search for a local minimum. Step number 17 out of a maximum of 93 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 7 6 8 9 10 11 12 13 14 15 16 17 DE= -3.35D-08 DEPred=-2.83D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.66D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00175 0.00271 0.00359 0.01077 0.01237 Eigenvalues --- 0.01941 0.02002 0.02026 0.02052 0.02286 Eigenvalues --- 0.02495 0.02956 0.03708 0.06441 0.06730 Eigenvalues --- 0.09923 0.10100 0.10446 0.10607 0.15236 Eigenvalues --- 0.15755 0.15943 0.15994 0.16007 0.16022 Eigenvalues --- 0.16059 0.16089 0.16205 0.16861 0.21342 Eigenvalues --- 0.22136 0.22230 0.22287 0.24684 0.26201 Eigenvalues --- 0.26370 0.27393 0.27900 0.32660 0.33665 Eigenvalues --- 0.33818 0.33894 0.33926 0.34105 0.34203 Eigenvalues --- 0.34251 0.34293 0.34516 0.34603 0.35384 Eigenvalues --- 0.36166 0.37647 0.38143 0.40690 0.46687 Eigenvalues --- 0.52792 0.58395 0.60170 0.98535 1.02302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.62835917D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.54465 -0.58291 -0.08235 0.15445 -0.03384 Iteration 1 RMS(Cart)= 0.00037223 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83728 0.00000 0.00001 0.00000 0.00000 2.83728 R2 2.54209 0.00000 0.00001 0.00000 0.00001 2.54210 R3 2.05597 0.00000 0.00000 0.00000 -0.00001 2.05596 R4 2.79696 0.00002 0.00006 0.00002 0.00008 2.79704 R5 2.54582 0.00000 0.00000 0.00000 -0.00001 2.54581 R6 2.05108 0.00000 -0.00001 0.00000 -0.00001 2.05108 R7 2.56309 0.00000 0.00000 0.00001 0.00001 2.56310 R8 2.29609 -0.00003 -0.00004 -0.00001 -0.00005 2.29604 R9 2.71264 0.00000 -0.00001 0.00001 0.00000 2.71264 R10 2.55491 0.00001 0.00004 0.00000 0.00004 2.55495 R11 2.28569 -0.00002 -0.00002 0.00000 -0.00003 2.28567 R12 2.71045 -0.00002 -0.00002 -0.00003 -0.00005 2.71039 R13 2.06610 0.00000 0.00001 0.00000 0.00001 2.06611 R14 2.06616 0.00000 -0.00001 0.00000 -0.00001 2.06615 R15 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R17 2.06624 0.00000 0.00000 0.00000 0.00001 2.06624 R18 2.06751 0.00000 0.00000 0.00000 0.00001 2.06751 R19 2.05896 0.00000 -0.00001 0.00000 0.00000 2.05896 R20 2.76386 0.00001 0.00001 0.00001 0.00002 2.76388 R21 2.05627 0.00000 0.00000 -0.00001 -0.00001 2.05626 A1 2.21857 0.00000 -0.00002 -0.00001 -0.00002 2.21855 A2 1.98323 0.00001 0.00005 -0.00001 0.00004 1.98327 A3 2.07496 0.00000 -0.00004 0.00001 -0.00003 2.07493 A4 2.16516 0.00000 -0.00002 0.00003 0.00001 2.16516 A5 1.98372 0.00000 0.00004 0.00000 0.00003 1.98375 A6 2.13381 -0.00001 -0.00001 -0.00003 -0.00004 2.13377 A7 1.97520 0.00000 -0.00004 0.00004 0.00000 1.97520 A8 2.15552 0.00000 0.00000 0.00001 0.00002 2.15553 A9 2.15247 -0.00001 0.00004 -0.00005 -0.00002 2.15245 A10 2.00773 0.00000 -0.00003 0.00002 -0.00001 2.00772 A11 2.09237 0.00000 -0.00001 0.00001 0.00000 2.09236 A12 2.10372 0.00000 0.00001 0.00000 0.00001 2.10373 A13 2.08656 0.00000 0.00000 -0.00001 0.00000 2.08655 A14 2.11323 0.00000 0.00000 0.00000 0.00001 2.11324 A15 1.93046 0.00000 0.00000 0.00001 0.00000 1.93047 A16 1.93049 0.00000 0.00002 -0.00001 0.00001 1.93050 A17 1.84245 0.00000 0.00000 0.00003 0.00003 1.84248 A18 1.89959 0.00000 0.00001 -0.00001 0.00000 1.89960 A19 1.93058 0.00000 -0.00004 -0.00001 -0.00006 1.93053 A20 1.93017 0.00000 0.00002 -0.00001 0.00001 1.93018 A21 1.83642 0.00000 0.00001 0.00001 0.00003 1.83644 A22 1.93746 0.00000 0.00002 0.00000 0.00002 1.93748 A23 1.94795 0.00000 0.00002 0.00000 0.00002 1.94797 A24 1.91316 0.00000 -0.00002 0.00000 -0.00002 1.91314 A25 1.91242 0.00000 -0.00002 0.00000 -0.00002 1.91240 A26 1.91486 0.00000 -0.00002 -0.00001 -0.00003 1.91483 A27 2.04260 0.00000 -0.00001 0.00001 0.00000 2.04260 A28 2.23202 0.00000 0.00000 -0.00001 -0.00001 2.23202 A29 2.00854 0.00000 0.00001 0.00000 0.00001 2.00855 A30 2.19892 -0.00001 0.00002 -0.00004 -0.00003 2.19890 A31 2.05901 0.00000 0.00001 0.00002 0.00003 2.05904 A32 2.02438 0.00000 -0.00002 0.00002 0.00000 2.02438 D1 1.28256 0.00000 -0.00004 -0.00024 -0.00028 1.28229 D2 -1.89444 0.00000 -0.00004 -0.00022 -0.00026 -1.89470 D3 -1.98312 0.00000 -0.00011 -0.00028 -0.00039 -1.98351 D4 1.12306 0.00000 -0.00011 -0.00025 -0.00037 1.12269 D5 3.09562 0.00000 -0.00006 0.00001 -0.00005 3.09556 D6 -0.05236 0.00000 -0.00007 0.00002 -0.00004 -0.05240 D7 0.08389 0.00000 0.00001 0.00005 0.00006 0.08395 D8 -3.06408 0.00000 0.00000 0.00006 0.00007 -3.06402 D9 0.02992 0.00000 -0.00038 -0.00006 -0.00044 0.02948 D10 -3.11152 0.00000 -0.00039 -0.00008 -0.00047 -3.11199 D11 3.13799 0.00000 -0.00033 -0.00002 -0.00035 3.13764 D12 -0.00345 0.00000 -0.00034 -0.00004 -0.00038 -0.00383 D13 3.14015 0.00000 0.00001 0.00003 0.00005 3.14020 D14 0.04528 0.00000 0.00003 0.00004 0.00007 0.04535 D15 0.03487 0.00000 -0.00004 -0.00002 -0.00006 0.03481 D16 -3.06000 0.00000 -0.00002 -0.00001 -0.00003 -3.06003 D17 -3.13038 0.00000 0.00004 -0.00003 0.00001 -3.13037 D18 0.01106 0.00000 0.00005 -0.00001 0.00004 0.01110 D19 -1.05412 0.00000 -0.00061 -0.00012 -0.00073 -1.05485 D20 1.05183 0.00000 -0.00059 -0.00013 -0.00072 1.05111 D21 3.14021 0.00000 -0.00056 -0.00012 -0.00068 3.13953 D22 0.07124 0.00000 0.00011 0.00021 0.00032 0.07156 D23 -3.03529 0.00000 0.00011 0.00019 0.00030 -3.03498 D24 2.92513 0.00000 -0.00011 -0.00022 -0.00034 2.92479 D25 -1.28984 0.00000 -0.00011 -0.00022 -0.00033 -1.29018 D26 0.85231 0.00000 -0.00011 -0.00023 -0.00034 0.85197 D27 0.53513 0.00000 -0.00001 0.00027 0.00025 0.53538 D28 -2.65236 0.00000 -0.00003 0.00026 0.00023 -2.65214 D29 -2.61274 0.00000 -0.00002 0.00028 0.00026 -2.61248 D30 0.48295 0.00000 -0.00003 0.00027 0.00024 0.48319 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-9.057160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5014 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3452 -DE/DX = 0.0 ! ! R3 R(1,19) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3563 -DE/DX = 0.0 ! ! R8 R(3,21) 1.215 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4355 -DE/DX = 0.0 ! ! R10 R(5,6) 1.352 -DE/DX = 0.0 ! ! R11 R(5,22) 1.2095 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4343 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0934 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,12) 1.091 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0934 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4626 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0881 -DE/DX = 0.0 ! ! A1 A(5,1,15) 127.1145 -DE/DX = 0.0 ! ! A2 A(5,1,19) 113.6309 -DE/DX = 0.0 ! ! A3 A(15,1,19) 118.8863 -DE/DX = 0.0 ! ! A4 A(3,2,17) 124.0543 -DE/DX = 0.0 ! ! A5 A(3,2,20) 113.6588 -DE/DX = 0.0 ! ! A6 A(17,2,20) 122.2581 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1704 -DE/DX = 0.0 ! ! A8 A(2,3,21) 123.5021 -DE/DX = 0.0 ! ! A9 A(4,3,21) 123.3276 -DE/DX = 0.0 ! ! A10 A(3,4,7) 115.0343 -DE/DX = 0.0 ! ! A11 A(1,5,6) 119.8838 -DE/DX = 0.0 ! ! A12 A(1,5,22) 120.5344 -DE/DX = 0.0 ! ! A13 A(6,5,22) 119.5509 -DE/DX = 0.0 ! ! A14 A(5,6,11) 121.0794 -DE/DX = 0.0 ! ! A15 A(4,7,8) 110.6074 -DE/DX = 0.0 ! ! A16 A(4,7,9) 110.6091 -DE/DX = 0.0 ! ! A17 A(4,7,10) 105.5644 -DE/DX = 0.0 ! ! A18 A(8,7,9) 108.8387 -DE/DX = 0.0 ! ! A19 A(8,7,10) 110.6143 -DE/DX = 0.0 ! ! A20 A(9,7,10) 110.5906 -DE/DX = 0.0 ! ! A21 A(6,11,12) 105.2188 -DE/DX = 0.0 ! ! A22 A(6,11,13) 111.0084 -DE/DX = 0.0 ! ! A23 A(6,11,14) 111.609 -DE/DX = 0.0 ! ! A24 A(12,11,13) 109.6157 -DE/DX = 0.0 ! ! A25 A(12,11,14) 109.5735 -DE/DX = 0.0 ! ! A26 A(13,11,14) 109.7137 -DE/DX = 0.0 ! ! A27 A(1,15,16) 117.0326 -DE/DX = 0.0 ! ! A28 A(1,15,17) 127.8856 -DE/DX = 0.0 ! ! A29 A(16,15,17) 115.0809 -DE/DX = 0.0 ! ! A30 A(2,17,15) 125.989 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.9729 -DE/DX = 0.0 ! ! A32 A(15,17,18) 115.9884 -DE/DX = 0.0 ! ! D1 D(15,1,5,6) 73.4855 -DE/DX = 0.0 ! ! D2 D(15,1,5,22) -108.5435 -DE/DX = 0.0 ! ! D3 D(19,1,5,6) -113.6243 -DE/DX = 0.0 ! ! D4 D(19,1,5,22) 64.3468 -DE/DX = 0.0 ! ! D5 D(5,1,15,16) 177.3658 -DE/DX = 0.0 ! ! D6 D(5,1,15,17) -3.0001 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 4.8068 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -175.5591 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 1.7144 -DE/DX = 0.0 ! ! D10 D(17,2,3,21) -178.2768 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) 179.7937 -DE/DX = 0.0 ! ! D12 D(20,2,3,21) -0.1976 -DE/DX = 0.0 ! ! D13 D(3,2,17,15) 179.9174 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) 2.5942 -DE/DX = 0.0 ! ! D15 D(20,2,17,15) 1.9979 -DE/DX = 0.0 ! ! D16 D(20,2,17,18) -175.3253 -DE/DX = 0.0 ! ! D17 D(2,3,4,7) -179.3575 -DE/DX = 0.0 ! ! D18 D(21,3,4,7) 0.6337 -DE/DX = 0.0 ! ! D19 D(3,4,7,8) -60.3965 -DE/DX = 0.0 ! ! D20 D(3,4,7,9) 60.2654 -DE/DX = 0.0 ! ! D21 D(3,4,7,10) 179.9207 -DE/DX = 0.0 ! ! D22 D(1,5,6,11) 4.0819 -DE/DX = 0.0 ! ! D23 D(22,5,6,11) -173.9092 -DE/DX = 0.0 ! ! D24 D(5,6,11,12) 167.5973 -DE/DX = 0.0 ! ! D25 D(5,6,11,13) -73.9026 -DE/DX = 0.0 ! ! D26 D(5,6,11,14) 48.8337 -DE/DX = 0.0 ! ! D27 D(1,15,17,2) 30.6607 -DE/DX = 0.0 ! ! D28 D(1,15,17,18) -151.9692 -DE/DX = 0.0 ! ! D29 D(16,15,17,2) -149.6992 -DE/DX = 0.0 ! ! D30 D(16,15,17,18) 27.6709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479766 -0.763625 -0.337792 2 6 0 0.604879 -0.493886 0.136399 3 6 0 2.038598 -0.131190 0.196061 4 8 0 2.636387 -0.116169 -1.021334 5 6 0 -2.403075 0.135980 0.861834 6 8 0 -2.171952 1.458055 0.698720 7 6 0 4.032601 0.216976 -1.008385 8 1 0 4.185959 1.216154 -0.591850 9 1 0 4.595004 -0.505042 -0.410185 10 1 0 4.351344 0.182451 -2.050715 11 6 0 -2.083279 2.038274 -0.609989 12 1 0 -2.121334 3.116587 -0.448381 13 1 0 -1.139196 1.772648 -1.093398 14 1 0 -2.921160 1.732837 -1.243762 15 6 0 -1.457537 -1.180393 -1.106535 16 1 0 -1.695497 -1.870576 -1.915331 17 6 0 -0.045551 -0.814546 -0.998961 18 1 0 0.527526 -0.848363 -1.923334 19 1 0 -3.468120 -1.187535 -0.502536 20 1 0 0.119377 -0.511783 1.106982 21 8 0 2.622600 0.127061 1.229772 22 8 0 -2.582717 -0.305505 1.973498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132515 0.000000 3 C 4.593538 1.480087 0.000000 4 O 5.202062 2.368552 1.356329 0.000000 5 C 1.501424 3.157653 4.499232 5.385729 0.000000 6 O 2.470824 3.440504 4.528476 5.343865 1.352001 7 C 6.619834 3.683088 2.355410 1.435468 6.702403 8 H 6.958158 4.034689 2.654675 2.088233 6.833399 9 H 7.079865 4.027404 2.653774 2.088278 7.141573 10 H 7.105859 4.390546 3.239624 2.022344 7.355765 11 C 2.842874 3.767641 4.727172 5.204429 2.426366 12 H 3.898301 4.561766 5.316803 5.780562 3.268036 13 H 2.966606 3.113097 3.922458 4.222304 2.845875 14 H 2.692199 4.392731 5.490617 5.861282 2.692935 15 C 1.345219 2.503944 3.875634 4.230844 2.549775 16 H 2.080636 3.375885 4.628920 4.758402 3.498511 17 C 2.522924 1.347190 2.497744 2.771465 3.150234 18 H 3.400725 2.091443 2.699909 2.407697 4.161071 19 H 1.087972 4.180754 5.650473 6.219484 2.178880 20 H 2.984350 1.085387 2.158249 3.319877 2.615810 21 O 5.411537 2.377444 1.215036 2.264251 5.039134 22 O 2.358503 3.683909 4.954414 6.020292 1.209536 6 7 8 9 10 6 O 0.000000 7 C 6.553698 0.000000 8 H 6.492081 1.093333 0.000000 9 H 7.132680 1.093366 1.778436 0.000000 10 H 7.193049 1.090523 1.795600 1.795370 0.000000 11 C 1.434307 6.393734 6.322939 7.148975 6.850120 12 H 2.017209 6.825852 6.588943 7.630652 7.285066 13 H 2.092186 5.401373 5.377594 6.207714 5.795793 14 H 2.100013 7.120957 7.155633 7.886423 7.479584 15 C 3.275781 5.666029 6.152835 6.129784 6.040854 16 H 4.259115 6.163727 6.772815 6.610639 6.387294 17 C 3.545196 4.206596 4.711173 4.687984 4.629565 18 H 4.413832 3.775928 4.406723 4.353374 3.962371 19 H 3.181543 7.647833 8.023131 8.092484 8.088123 20 H 3.049119 4.507681 4.733803 4.725789 5.325651 21 O 5.004128 2.646797 2.636005 2.641854 3.708533 22 O 2.214482 7.275097 7.396717 7.565808 8.032035 11 12 13 14 15 11 C 0.000000 12 H 1.091020 0.000000 13 H 1.093404 1.785164 0.000000 14 H 1.094077 1.785250 1.788739 0.000000 15 C 3.316312 4.397480 2.970179 3.263117 0.000000 16 H 4.139251 5.215848 3.775993 3.864950 1.089555 17 C 3.527353 4.479488 2.810436 3.849443 1.462574 18 H 4.107779 4.991269 3.215036 4.360945 2.172068 19 H 3.512147 4.510236 3.812570 3.062214 2.099360 20 H 3.781861 4.539274 3.412375 4.450751 2.798813 21 O 5.402107 5.853065 4.717647 6.279344 4.880091 22 O 3.523797 4.217711 3.975968 3.823630 3.393827 16 17 18 19 20 16 H 0.000000 17 C 2.162697 0.000000 18 H 2.446797 1.088130 0.000000 19 H 2.367431 3.478440 4.254280 0.000000 20 H 3.778156 2.133978 3.076148 3.989652 0.000000 21 O 5.703349 3.601792 3.909331 6.467297 2.586373 22 O 4.284811 3.941046 5.015337 2.773565 2.845121 21 22 21 O 0.000000 22 O 5.275942 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 2.308578 1.050246 0.520959 2 6 0 -0.652909 0.031678 0.589975 3 6 0 -2.038696 -0.422058 0.336248 4 8 0 -2.805164 0.517714 -0.271192 5 6 0 2.460521 -0.432655 0.341538 6 8 0 2.286861 -0.984645 -0.880368 7 6 0 -4.162452 0.124373 -0.523422 8 1 0 -4.194170 -0.750717 -1.178088 9 1 0 -4.673685 -0.116264 0.412625 10 1 0 -4.630818 0.982520 -1.006597 11 6 0 2.043400 -0.167878 -2.033995 12 1 0 2.168348 -0.834615 -2.888496 13 1 0 1.025012 0.230034 -2.024716 14 1 0 2.760665 0.655353 -2.103467 15 6 0 1.162579 1.754731 0.520542 16 1 0 1.239128 2.824953 0.710001 17 6 0 -0.194592 1.261875 0.287517 18 1 0 -0.896948 1.979335 -0.131975 19 1 0 3.235619 1.554856 0.784866 20 1 0 -0.033387 -0.713247 1.079204 21 8 0 -2.449884 -1.524136 0.640650 22 8 0 2.773395 -1.135693 1.274718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6602307 0.4522264 0.4387231 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19704 -19.19537 -19.13861 -19.13677 -10.32566 Alpha occ. eigenvalues -- -10.31809 -10.25204 -10.24382 -10.22595 -10.22495 Alpha occ. eigenvalues -- -10.22413 -10.21366 -1.10295 -1.10267 -1.02175 Alpha occ. eigenvalues -- -1.01410 -0.84031 -0.78409 -0.73522 -0.72499 Alpha occ. eigenvalues -- -0.67480 -0.61124 -0.56953 -0.56112 -0.53033 Alpha occ. eigenvalues -- -0.51182 -0.49109 -0.48297 -0.47717 -0.46953 Alpha occ. eigenvalues -- -0.45801 -0.43250 -0.42693 -0.41119 -0.40817 Alpha occ. eigenvalues -- -0.40176 -0.38005 -0.36207 -0.35222 -0.33206 Alpha occ. eigenvalues -- -0.30422 -0.30046 -0.28349 -0.27540 -0.25417 Alpha virt. eigenvalues -- -0.07912 -0.00597 0.02209 0.08379 0.10063 Alpha virt. eigenvalues -- 0.10973 0.11162 0.11498 0.12182 0.13315 Alpha virt. eigenvalues -- 0.14612 0.15244 0.16385 0.17162 0.17244 Alpha virt. eigenvalues -- 0.18375 0.20590 0.26726 0.28935 0.31201 Alpha virt. eigenvalues -- 0.33077 0.34436 0.37067 0.42873 0.44531 Alpha virt. eigenvalues -- 0.45531 0.48884 0.49218 0.50898 0.51006 Alpha virt. eigenvalues -- 0.52660 0.54976 0.55298 0.57156 0.58040 Alpha virt. eigenvalues -- 0.58912 0.61042 0.62710 0.63863 0.65496 Alpha virt. eigenvalues -- 0.66135 0.66771 0.69338 0.71491 0.73921 Alpha virt. eigenvalues -- 0.77148 0.78762 0.81417 0.82639 0.83615 Alpha virt. eigenvalues -- 0.84237 0.84532 0.85633 0.86420 0.87007 Alpha virt. eigenvalues -- 0.88265 0.89723 0.91589 0.92745 0.94194 Alpha virt. eigenvalues -- 0.97193 0.98715 0.99684 1.00203 1.01076 Alpha virt. eigenvalues -- 1.01642 1.04907 1.07383 1.08853 1.10469 Alpha virt. eigenvalues -- 1.11326 1.14579 1.16236 1.24001 1.24763 Alpha virt. eigenvalues -- 1.28282 1.30807 1.33510 1.35916 1.38402 Alpha virt. eigenvalues -- 1.40455 1.42773 1.47291 1.47644 1.49256 Alpha virt. eigenvalues -- 1.51473 1.53868 1.59782 1.60691 1.61410 Alpha virt. eigenvalues -- 1.66991 1.69061 1.70796 1.73387 1.77546 Alpha virt. eigenvalues -- 1.80502 1.81831 1.83440 1.84443 1.85637 Alpha virt. eigenvalues -- 1.89857 1.91941 1.94106 1.96234 1.97286 Alpha virt. eigenvalues -- 1.99617 2.02130 2.02382 2.04822 2.06557 Alpha virt. eigenvalues -- 2.08986 2.09529 2.10733 2.12253 2.16058 Alpha virt. eigenvalues -- 2.19129 2.21614 2.25486 2.26567 2.28628 Alpha virt. eigenvalues -- 2.31457 2.33965 2.36219 2.41469 2.49086 Alpha virt. eigenvalues -- 2.49814 2.53393 2.57657 2.61994 2.65442 Alpha virt. eigenvalues -- 2.66050 2.67426 2.69578 2.75330 2.77744 Alpha virt. eigenvalues -- 2.84386 2.90627 2.95844 3.00428 3.03029 Alpha virt. eigenvalues -- 3.11520 3.15627 3.21763 3.95728 3.99120 Alpha virt. eigenvalues -- 4.09497 4.13907 4.15689 4.21517 4.24536 Alpha virt. eigenvalues -- 4.27900 4.31965 4.38684 4.50635 4.57876 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19704 -19.19537 -19.13861 -19.13677 -10.32566 1 1 C 1S 0.00003 0.00000 0.00003 0.00000 0.00113 2 2S 0.00018 -0.00001 0.00017 -0.00003 -0.00025 3 2PX -0.00001 0.00002 0.00000 -0.00001 0.00000 4 2PY 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0.000000 0.000000 0.000000 0.000000 0.365938 -0.029471 15 C -0.000001 0.000001 0.000001 -0.000001 -0.001962 0.000265 16 H 0.000000 0.000000 0.000000 0.000000 -0.000071 -0.000002 17 C -0.000551 0.000053 0.000057 -0.000067 -0.002770 0.000046 18 H -0.000424 0.000028 0.000025 -0.000026 -0.000007 -0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.000011 20 H -0.000140 -0.000006 -0.000004 0.000003 -0.000082 -0.000005 21 O 0.004932 0.006149 0.006021 0.000782 0.000002 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.003256 -0.000066 13 14 15 16 17 18 1 C 0.000034 0.007205 0.612651 -0.041370 -0.042489 0.004824 2 C 0.002700 0.000055 -0.021182 0.003669 0.527703 -0.047031 3 C 0.000165 -0.000002 0.002561 -0.000103 -0.023783 -0.009649 4 O -0.000008 0.000000 0.000446 0.000001 0.005638 0.012018 5 C -0.004862 -0.009323 -0.023251 0.003372 -0.009110 0.000026 6 O -0.032220 -0.029138 0.000728 -0.000116 0.000518 -0.000007 7 C 0.000000 0.000000 -0.000001 0.000000 -0.000551 -0.000424 8 H 0.000000 0.000000 0.000001 0.000000 0.000053 0.000028 9 H 0.000000 0.000000 0.000001 0.000000 0.000057 0.000025 10 H 0.000000 0.000000 -0.000001 0.000000 -0.000067 -0.000026 11 C 0.365618 0.365938 -0.001962 -0.000071 -0.002770 -0.000007 12 H -0.032498 -0.029471 0.000265 -0.000002 0.000046 -0.000003 13 H 0.566956 -0.039171 -0.002418 0.000097 0.006999 0.000181 14 H -0.039171 0.572800 0.001538 0.000083 -0.000113 -0.000016 15 C -0.002418 0.001538 4.848416 0.362533 0.397587 -0.040759 16 H 0.000097 0.000083 0.362533 0.573324 -0.042616 -0.003435 17 C 0.006999 -0.000113 0.397587 -0.042616 4.997044 0.361542 18 H 0.000181 -0.000016 -0.040759 -0.003435 0.361542 0.547210 19 H -0.000056 0.000051 -0.024912 -0.008233 0.004539 -0.000136 20 H 0.000337 -0.000023 -0.007274 0.000105 -0.053636 0.004517 21 O -0.000009 0.000000 -0.000073 0.000000 0.004820 0.000174 22 O -0.000100 -0.000029 -0.000486 -0.000107 -0.000175 -0.000006 19 20 21 22 1 C 0.354001 0.001530 0.000002 -0.077778 2 C 0.000124 0.353833 -0.060387 -0.002760 3 C 0.000001 -0.024801 0.526233 0.000040 4 O 0.000000 0.003002 -0.086599 0.000000 5 C -0.036006 0.007627 -0.000009 0.564050 6 O 0.002260 -0.002370 0.000001 -0.076100 7 C 0.000000 -0.000140 0.004932 0.000000 8 H 0.000000 -0.000006 0.006149 0.000000 9 H 0.000000 -0.000004 0.006021 0.000000 10 H 0.000000 0.000003 0.000782 0.000000 11 C -0.000136 -0.000082 0.000002 0.003256 12 H 0.000011 -0.000005 0.000000 -0.000066 13 H -0.000056 0.000337 -0.000009 -0.000100 14 H 0.000051 -0.000023 0.000000 -0.000029 15 C -0.024912 -0.007274 -0.000073 -0.000486 16 H -0.008233 0.000105 0.000000 -0.000107 17 C 0.004539 -0.053636 0.004820 -0.000175 18 H -0.000136 0.004517 0.000174 -0.000006 19 H 0.529229 0.000014 0.000000 0.000267 20 H 0.000014 0.518374 0.001452 0.005721 21 O 0.000000 0.001452 8.078215 0.000000 22 O 0.000267 0.005721 0.000000 8.023150 Mulliken charges: 1 1 C -0.214961 2 C -0.197886 3 C 0.617057 4 O -0.467703 5 C 0.572815 6 O -0.421279 7 C -0.218351 8 H 0.172458 9 H 0.173268 10 H 0.162501 11 C -0.223891 12 H 0.179694 13 H 0.168253 14 H 0.159617 15 C -0.104407 16 H 0.152869 17 C -0.131233 18 H 0.170955 19 H 0.178981 20 H 0.191828 21 O -0.481706 22 O -0.438879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035979 2 C -0.006058 3 C 0.617057 4 O -0.467703 5 C 0.572815 6 O -0.421279 7 C 0.289876 11 C 0.283673 15 C 0.048462 17 C 0.039722 21 O -0.481706 22 O -0.438879 Electronic spatial extent (au): = 2674.9120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8240 Y= 4.9907 Z= -3.3391 Tot= 6.0610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5350 YY= -72.8305 ZZ= -68.0392 XY= 4.0507 XZ= -3.0273 YZ= 4.2699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5999 YY= -4.6956 ZZ= 0.0957 XY= 4.0507 XZ= -3.0273 YZ= 4.2699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6050 YYY= 11.0490 ZZZ= -17.6838 XYY= 4.1360 XXY= 32.5074 XXZ= -28.2179 XZZ= -2.5755 YZZ= -2.7326 YYZ= -3.4569 XYZ= 3.7320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2190.0866 YYYY= -468.9523 ZZZZ= -398.1096 XXXY= 22.5371 XXXZ= 8.5196 YYYX= -9.9774 YYYZ= 8.7382 ZZZX= -35.5784 ZZZY= 3.8699 XXYY= -527.0169 XXZZ= -474.5597 YYZZ= -153.3442 XXYZ= 29.7175 YYXZ= 10.9164 ZZXY= 0.5884 N-N= 6.816882930514D+02 E-N=-2.792141188756D+03 KE= 6.062160642796D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.197041 29.024390 2 O -19.195366 29.023612 3 O -19.138611 29.026917 4 O -19.136774 29.026195 5 O -10.325663 15.887718 6 O -10.318086 15.886715 7 O -10.252044 15.884188 8 O -10.243821 15.884227 9 O -10.225946 15.876808 10 O -10.224953 15.881218 11 O -10.224125 15.883844 12 O -10.213660 15.880100 13 O -1.102954 2.478090 14 O -1.102673 2.501626 15 O -1.021753 2.753527 16 O -1.014105 2.808337 17 O -0.840313 1.561778 18 O -0.784088 1.650038 19 O -0.735220 1.727338 20 O -0.724994 1.670072 21 O -0.674797 1.578070 22 O -0.611238 1.708559 23 O -0.569528 1.787872 24 O -0.561116 1.600485 25 O -0.530329 1.249140 26 O -0.511816 1.575216 27 O -0.491094 1.399771 28 O -0.482967 1.362064 29 O -0.477172 1.650385 30 O -0.469526 1.562630 31 O -0.458008 1.977291 32 O -0.432499 1.710338 33 O -0.426931 1.573915 34 O -0.411194 1.571207 35 O -0.408173 1.443297 36 O -0.401764 1.388431 37 O -0.380054 1.522957 38 O -0.362073 2.085015 39 O -0.352224 2.074681 40 O -0.332064 1.282436 41 O -0.304216 2.260624 42 O -0.300462 2.294687 43 O -0.283486 2.049275 44 O -0.275395 2.433031 45 O -0.254167 1.649917 46 V -0.079116 1.545614 47 V -0.005973 1.970223 48 V 0.022090 1.799551 49 V 0.083793 1.583617 50 V 0.100635 1.336324 51 V 0.109728 1.247269 52 V 0.111621 1.101879 53 V 0.114977 1.722603 54 V 0.121815 2.000027 55 V 0.133154 1.257615 56 V 0.146116 1.108176 57 V 0.152436 1.033357 58 V 0.163846 1.146120 59 V 0.171616 1.151237 60 V 0.172441 1.176071 61 V 0.183747 1.481185 62 V 0.205896 2.206744 63 V 0.267256 2.660778 64 V 0.289354 1.777628 65 V 0.312006 2.150588 66 V 0.330767 1.789096 67 V 0.344356 2.069725 68 V 0.370671 2.204635 69 V 0.428733 2.375832 70 V 0.445312 2.038266 71 V 0.455313 1.735707 72 V 0.488840 2.261655 73 V 0.492180 2.051863 74 V 0.508976 2.128384 75 V 0.510061 1.899883 76 V 0.526602 1.836351 77 V 0.549760 2.024878 78 V 0.552979 2.302380 79 V 0.571555 2.149261 80 V 0.580403 2.091787 81 V 0.589125 2.092826 82 V 0.610420 2.230520 83 V 0.627098 2.296810 84 V 0.638625 2.364638 85 V 0.654962 2.752059 86 V 0.661349 2.347995 87 V 0.667709 2.604537 88 V 0.693381 2.378060 89 V 0.714914 2.337685 90 V 0.739210 2.642825 91 V 0.771479 2.446406 92 V 0.787619 2.329924 93 V 0.814174 2.768650 94 V 0.826394 2.719311 95 V 0.836153 2.727869 96 V 0.842370 2.611282 97 V 0.845320 2.637446 98 V 0.856330 2.657721 99 V 0.864199 2.609172 100 V 0.870071 2.578885 101 V 0.882647 2.737580 102 V 0.897225 2.479335 103 V 0.915889 2.477844 104 V 0.927454 2.512421 105 V 0.941945 2.522640 106 V 0.971926 3.284420 107 V 0.987154 2.643561 108 V 0.996842 2.651634 109 V 1.002030 2.914553 110 V 1.010765 2.434764 111 V 1.016423 2.888798 112 V 1.049073 2.705100 113 V 1.073831 3.034387 114 V 1.088533 3.235388 115 V 1.104688 2.776970 116 V 1.113255 2.720662 117 V 1.145788 2.958516 118 V 1.162362 2.641335 119 V 1.240012 2.564600 120 V 1.247630 2.478130 121 V 1.282816 2.511604 122 V 1.308067 2.679403 123 V 1.335096 2.806317 124 V 1.359156 2.765508 125 V 1.384015 2.585484 126 V 1.404552 2.654134 127 V 1.427732 2.784288 128 V 1.472913 2.634600 129 V 1.476444 2.862348 130 V 1.492556 2.705658 131 V 1.514727 2.701827 132 V 1.538681 2.808308 133 V 1.597816 3.040988 134 V 1.606915 2.924277 135 V 1.614096 3.038172 136 V 1.669913 2.882772 137 V 1.690613 3.148458 138 V 1.707958 3.039745 139 V 1.733874 3.022076 140 V 1.775465 2.926648 141 V 1.805022 2.908450 142 V 1.818311 3.079426 143 V 1.834400 3.301454 144 V 1.844428 2.971615 145 V 1.856369 3.455520 146 V 1.898573 3.223246 147 V 1.919410 3.200349 148 V 1.941056 3.269903 149 V 1.962336 3.339221 150 V 1.972861 3.330403 151 V 1.996173 3.490837 152 V 2.021304 3.718034 153 V 2.023817 3.792052 154 V 2.048225 3.665434 155 V 2.065567 3.614511 156 V 2.089860 3.416665 157 V 2.095293 3.554137 158 V 2.107330 3.569244 159 V 2.122527 3.492927 160 V 2.160584 3.575449 161 V 2.191288 3.554668 162 V 2.216145 3.595055 163 V 2.254862 3.686666 164 V 2.265674 3.687870 165 V 2.286281 3.685721 166 V 2.314574 3.654299 167 V 2.339647 3.757551 168 V 2.362187 3.905949 169 V 2.414694 3.816623 170 V 2.490863 3.898495 171 V 2.498143 4.075921 172 V 2.533931 3.932627 173 V 2.576572 4.123543 174 V 2.619939 4.380035 175 V 2.654423 4.372938 176 V 2.660505 4.243212 177 V 2.674263 3.973276 178 V 2.695776 4.496389 179 V 2.753301 4.844250 180 V 2.777442 4.664960 181 V 2.843858 4.758413 182 V 2.906269 4.732685 183 V 2.958436 4.963809 184 V 3.004280 5.149668 185 V 3.030290 4.909099 186 V 3.115202 5.040788 187 V 3.156265 4.916766 188 V 3.217632 5.144950 189 V 3.957284 10.309924 190 V 3.991204 10.635265 191 V 4.094974 10.273941 192 V 4.139069 10.857265 193 V 4.156893 10.472639 194 V 4.215171 10.384248 195 V 4.245360 10.391220 196 V 4.278996 10.583716 197 V 4.319646 10.516432 198 V 4.386839 10.783475 199 V 4.506346 10.782713 200 V 4.578763 10.324707 Total kinetic energy from orbitals= 6.062160642796D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C8H10O4|PS4615|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.4797664982,- 0.7636254605,-0.3377920996|C,0.6048785644,-0.4938856137,0.1363986524|C ,2.0385976601,-0.1311902494,0.1960606539|O,2.636386809,-0.1161694336,- 1.0213340435|C,-2.4030753189,0.1359797667,0.8618335437|O,-2.17195224,1 .4580547902,0.6987203595|C,4.0326009423,0.216976103,-1.0083845151|H,4. 1859588364,1.2161539946,-0.591849738|H,4.5950042629,-0.5050419042,-0.4 101854023|H,4.3513437788,0.1824514409,-2.0507147491|C,-2.083279102,2.0 382739121,-0.6099889538|H,-2.1213339636,3.1165867338,-0.4483809495|H,- 1.1391963637,1.7726481874,-1.0933978245|H,-2.9211597061,1.7328367677,- 1.2437622375|C,-1.4575369529,-1.1803928343,-1.1065346653|H,-1.69549684 28,-1.8705757511,-1.9153314073|C,-0.0455505796,-0.8145457013,-0.998960 5791|H,0.5275260933,-0.8483626212,-1.9233339395|H,-3.4681204216,-1.187 5351306,-0.5025359558|H,0.1193767991,-0.5117831841,1.1069823779|O,2.62 26002505,0.1270610954,1.2297723612|O,-2.5827170074,-0.3055049077,1.973 4981113||Version=EM64W-G09RevD.01|State=1-A|HF=-611.7251712|RMSD=4.876 e-009|RMSF=9.539e-006|Dipole=-0.0133513,0.1456435,-2.3800969|Quadrupol e=4.250496,1.9887928,-6.2392888,-0.5585856,2.3164058,-0.0673826|PG=C01 [X(C8H10O4)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 20 minutes 46.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:26:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4797664982,-0.7636254605,-0.3377920996 C,0,0.6048785644,-0.4938856137,0.1363986524 C,0,2.0385976601,-0.1311902494,0.1960606539 O,0,2.636386809,-0.1161694336,-1.0213340435 C,0,-2.4030753189,0.1359797667,0.8618335437 O,0,-2.17195224,1.4580547902,0.6987203595 C,0,4.0326009423,0.216976103,-1.0083845151 H,0,4.1859588364,1.2161539946,-0.591849738 H,0,4.5950042629,-0.5050419042,-0.4101854023 H,0,4.3513437788,0.1824514409,-2.0507147491 C,0,-2.083279102,2.0382739121,-0.6099889538 H,0,-2.1213339636,3.1165867338,-0.4483809495 H,0,-1.1391963637,1.7726481874,-1.0933978245 H,0,-2.9211597061,1.7328367677,-1.2437622375 C,0,-1.4575369529,-1.1803928343,-1.1065346653 H,0,-1.6954968428,-1.8705757511,-1.9153314073 C,0,-0.0455505796,-0.8145457013,-0.9989605791 H,0,0.5275260933,-0.8483626212,-1.9233339395 H,0,-3.4681204216,-1.1875351306,-0.5025359558 H,0,0.1193767991,-0.5117831841,1.1069823779 O,0,2.6226002505,0.1270610954,1.2297723612 O,0,-2.5827170074,-0.3055049077,1.9734981113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5014 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3452 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4801 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3472 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3563 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.215 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4355 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.352 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.2095 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4343 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.091 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0934 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4626 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0881 calculate D2E/DX2 analytically ! ! A1 A(5,1,15) 127.1145 calculate D2E/DX2 analytically ! ! A2 A(5,1,19) 113.6309 calculate D2E/DX2 analytically ! ! A3 A(15,1,19) 118.8863 calculate D2E/DX2 analytically ! ! A4 A(3,2,17) 124.0543 calculate D2E/DX2 analytically ! ! A5 A(3,2,20) 113.6588 calculate D2E/DX2 analytically ! ! A6 A(17,2,20) 122.2581 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.1704 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 123.5021 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 123.3276 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 115.0343 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 119.8838 calculate D2E/DX2 analytically ! ! A12 A(1,5,22) 120.5344 calculate D2E/DX2 analytically ! ! A13 A(6,5,22) 119.5509 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 121.0794 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 110.6074 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 110.6091 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 105.5644 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 108.8387 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 110.6143 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 110.5906 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 105.2188 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 111.0084 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 111.609 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.6157 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 109.5735 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 109.7137 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 117.0326 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 127.8856 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 115.0809 calculate D2E/DX2 analytically ! ! A30 A(2,17,15) 125.989 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 117.9729 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 115.9884 calculate D2E/DX2 analytically ! ! D1 D(15,1,5,6) 73.4855 calculate D2E/DX2 analytically ! ! D2 D(15,1,5,22) -108.5435 calculate D2E/DX2 analytically ! ! D3 D(19,1,5,6) -113.6243 calculate D2E/DX2 analytically ! ! D4 D(19,1,5,22) 64.3468 calculate D2E/DX2 analytically ! ! D5 D(5,1,15,16) 177.3658 calculate D2E/DX2 analytically ! ! D6 D(5,1,15,17) -3.0001 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 4.8068 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -175.5591 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 1.7144 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,21) -178.2768 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) 179.7937 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,21) -0.1976 calculate D2E/DX2 analytically ! ! D13 D(3,2,17,15) 179.9174 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) 2.5942 calculate D2E/DX2 analytically ! ! D15 D(20,2,17,15) 1.9979 calculate D2E/DX2 analytically ! ! D16 D(20,2,17,18) -175.3253 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,7) -179.3575 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,7) 0.6337 calculate D2E/DX2 analytically ! ! D19 D(3,4,7,8) -60.3965 calculate D2E/DX2 analytically ! ! D20 D(3,4,7,9) 60.2654 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,10) 179.9207 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,11) 4.0819 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,11) -173.9092 calculate D2E/DX2 analytically ! ! D24 D(5,6,11,12) 167.5973 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,13) -73.9026 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,14) 48.8337 calculate D2E/DX2 analytically ! ! D27 D(1,15,17,2) 30.6607 calculate D2E/DX2 analytically ! ! D28 D(1,15,17,18) -151.9692 calculate D2E/DX2 analytically ! ! D29 D(16,15,17,2) -149.6992 calculate D2E/DX2 analytically ! ! D30 D(16,15,17,18) 27.6709 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 -2.479766 -0.763625 -0.337792 2 6 0 0.604879 -0.493886 0.136399 3 6 0 2.038598 -0.131190 0.196061 4 8 0 2.636387 -0.116169 -1.021334 5 6 0 -2.403075 0.135980 0.861834 6 8 0 -2.171952 1.458055 0.698720 7 6 0 4.032601 0.216976 -1.008385 8 1 0 4.185959 1.216154 -0.591850 9 1 0 4.595004 -0.505042 -0.410185 10 1 0 4.351344 0.182451 -2.050715 11 6 0 -2.083279 2.038274 -0.609989 12 1 0 -2.121334 3.116587 -0.448381 13 1 0 -1.139196 1.772648 -1.093398 14 1 0 -2.921160 1.732837 -1.243762 15 6 0 -1.457537 -1.180393 -1.106535 16 1 0 -1.695497 -1.870576 -1.915331 17 6 0 -0.045551 -0.814546 -0.998961 18 1 0 0.527526 -0.848363 -1.923334 19 1 0 -3.468120 -1.187535 -0.502536 20 1 0 0.119377 -0.511783 1.106982 21 8 0 2.622600 0.127061 1.229772 22 8 0 -2.582717 -0.305505 1.973498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132515 0.000000 3 C 4.593538 1.480087 0.000000 4 O 5.202062 2.368552 1.356329 0.000000 5 C 1.501424 3.157653 4.499232 5.385729 0.000000 6 O 2.470824 3.440504 4.528476 5.343865 1.352001 7 C 6.619834 3.683088 2.355410 1.435468 6.702403 8 H 6.958158 4.034689 2.654675 2.088233 6.833399 9 H 7.079865 4.027404 2.653774 2.088278 7.141573 10 H 7.105859 4.390546 3.239624 2.022344 7.355765 11 C 2.842874 3.767641 4.727172 5.204429 2.426366 12 H 3.898301 4.561766 5.316803 5.780562 3.268036 13 H 2.966606 3.113097 3.922458 4.222304 2.845875 14 H 2.692199 4.392731 5.490617 5.861282 2.692935 15 C 1.345219 2.503944 3.875634 4.230844 2.549775 16 H 2.080636 3.375885 4.628920 4.758402 3.498511 17 C 2.522924 1.347190 2.497744 2.771465 3.150234 18 H 3.400725 2.091443 2.699909 2.407697 4.161071 19 H 1.087972 4.180754 5.650473 6.219484 2.178880 20 H 2.984350 1.085387 2.158249 3.319877 2.615810 21 O 5.411537 2.377444 1.215036 2.264251 5.039134 22 O 2.358503 3.683909 4.954414 6.020292 1.209536 6 7 8 9 10 6 O 0.000000 7 C 6.553698 0.000000 8 H 6.492081 1.093333 0.000000 9 H 7.132680 1.093366 1.778436 0.000000 10 H 7.193049 1.090523 1.795600 1.795370 0.000000 11 C 1.434307 6.393734 6.322939 7.148975 6.850120 12 H 2.017209 6.825852 6.588943 7.630652 7.285066 13 H 2.092186 5.401373 5.377594 6.207714 5.795793 14 H 2.100013 7.120957 7.155633 7.886423 7.479584 15 C 3.275781 5.666029 6.152835 6.129784 6.040854 16 H 4.259115 6.163727 6.772815 6.610639 6.387294 17 C 3.545196 4.206596 4.711173 4.687984 4.629565 18 H 4.413832 3.775928 4.406723 4.353374 3.962371 19 H 3.181543 7.647833 8.023131 8.092484 8.088123 20 H 3.049119 4.507681 4.733803 4.725789 5.325651 21 O 5.004128 2.646797 2.636005 2.641854 3.708533 22 O 2.214482 7.275097 7.396717 7.565808 8.032035 11 12 13 14 15 11 C 0.000000 12 H 1.091020 0.000000 13 H 1.093404 1.785164 0.000000 14 H 1.094077 1.785250 1.788739 0.000000 15 C 3.316312 4.397480 2.970179 3.263117 0.000000 16 H 4.139251 5.215848 3.775993 3.864950 1.089555 17 C 3.527353 4.479488 2.810436 3.849443 1.462574 18 H 4.107779 4.991269 3.215036 4.360945 2.172068 19 H 3.512147 4.510236 3.812570 3.062214 2.099360 20 H 3.781861 4.539274 3.412375 4.450751 2.798813 21 O 5.402107 5.853065 4.717647 6.279344 4.880091 22 O 3.523797 4.217711 3.975968 3.823630 3.393827 16 17 18 19 20 16 H 0.000000 17 C 2.162697 0.000000 18 H 2.446797 1.088130 0.000000 19 H 2.367431 3.478440 4.254280 0.000000 20 H 3.778156 2.133978 3.076148 3.989652 0.000000 21 O 5.703349 3.601792 3.909331 6.467297 2.586373 22 O 4.284811 3.941046 5.015337 2.773565 2.845121 21 22 21 O 0.000000 22 O 5.275942 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 2.308578 1.050246 0.520959 2 6 0 -0.652909 0.031678 0.589975 3 6 0 -2.038696 -0.422058 0.336248 4 8 0 -2.805164 0.517714 -0.271192 5 6 0 2.460521 -0.432655 0.341538 6 8 0 2.286861 -0.984645 -0.880368 7 6 0 -4.162452 0.124373 -0.523422 8 1 0 -4.194170 -0.750717 -1.178088 9 1 0 -4.673685 -0.116264 0.412625 10 1 0 -4.630818 0.982520 -1.006597 11 6 0 2.043400 -0.167878 -2.033995 12 1 0 2.168348 -0.834615 -2.888496 13 1 0 1.025012 0.230034 -2.024716 14 1 0 2.760665 0.655353 -2.103467 15 6 0 1.162579 1.754731 0.520542 16 1 0 1.239128 2.824953 0.710001 17 6 0 -0.194592 1.261875 0.287517 18 1 0 -0.896948 1.979335 -0.131975 19 1 0 3.235619 1.554856 0.784866 20 1 0 -0.033387 -0.713247 1.079204 21 8 0 -2.449884 -1.524136 0.640650 22 8 0 2.773395 -1.135693 1.274718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6602307 0.4522264 0.4387231 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.362580733917 1.984676571251 0.984470264252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.362580733917 1.984676571251 0.984470264252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.362580733917 1.984676571251 0.984470264252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.362580733917 1.984676571251 0.984470264252 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.233819485328 0.059862164264 1.114890461436 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.233819485328 0.059862164264 1.114890461436 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.233819485328 0.059862164264 1.114890461436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.233819485328 0.059862164264 1.114890461436 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.852576777199 -0.797573487446 0.635415866330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.852576777199 -0.797573487446 0.635415866330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.852576777199 -0.797573487446 0.635415866330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.852576777199 -0.797573487446 0.635415866330 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -5.300991666297 0.978337753793 -0.512478780068 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 -5.300991666297 0.978337753793 -0.512478780068 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 -5.300991666297 0.978337753793 -0.512478780068 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -5.300991666297 0.978337753793 -0.512478780068 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.649710808864 -0.817599522959 0.645413725529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.649710808864 -0.817599522959 0.645413725529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.649710808864 -0.817599522959 0.645413725529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.649710808864 -0.817599522959 0.645413725529 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 4.321540285551 -1.860709965339 -1.663654517312 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 4.321540285551 -1.860709965339 -1.663654517312 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 4.321540285551 -1.860709965339 -1.663654517312 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 4.321540285551 -1.860709965339 -1.663654517312 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -7.865894087913 0.235030407848 -0.989123409695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -7.865894087913 0.235030407848 -0.989123409695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -7.865894087913 0.235030407848 -0.989123409695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -7.865894087913 0.235030407848 -0.989123409695 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 -7.925833060920 -1.418649501178 -2.226263845123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 -7.925833060920 -1.418649501178 -2.226263845123 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -8.831985591711 -0.219706507300 0.779749076306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -8.831985591711 -0.219706507300 0.779749076306 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -8.750977584825 1.856693349224 -1.902191970016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -8.750977584825 1.856693349224 -1.902191970016 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 3.861465539679 -0.317242683634 -3.843692939894 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 36 SP 3 bf 113 - 116 3.861465539679 -0.317242683634 -3.843692939894 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 37 SP 1 bf 117 - 120 3.861465539679 -0.317242683634 -3.843692939894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 3.861465539679 -0.317242683634 -3.843692939894 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 4.097583633718 -1.577194693539 -5.458466263647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 4.097583633718 -1.577194693539 -5.458466263647 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 1.936991787243 0.434701843218 -3.826158999392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 1.936991787243 0.434701843218 -3.826158999392 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 5.216899857029 1.238438087068 -3.974976036741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 5.216899857029 1.238438087068 -3.974976036741 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 2.196956802669 3.315961384484 0.983681886127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 2.196956802669 3.315961384484 0.983681886127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 2.196956802669 3.315961384484 0.983681886127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 2.196956802669 3.315961384484 0.983681886127 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 2.341612386097 5.338388045510 1.341706656161 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 2.341612386097 5.338388045510 1.341706656161 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 -0.367725520945 2.384598843742 0.543328414554 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 52 SP 3 bf 151 - 154 -0.367725520945 2.384598843742 0.543328414554 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 53 SP 1 bf 155 - 158 -0.367725520945 2.384598843742 0.543328414554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 -0.367725520945 2.384598843742 0.543328414554 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -1.694986978291 3.740401408045 -0.249396059562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -1.694986978291 3.740401408045 -0.249396059562 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 6.114434252977 2.938251893451 1.483182237507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 6.114434252977 2.938251893451 1.483182237507 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.063092414732 -1.347840852456 2.039399553691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.063092414732 -1.347840852456 2.039399553691 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -4.629609434593 -2.880199358045 1.210653251927 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -4.629609434593 -2.880199358045 1.210653251927 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -4.629609434593 -2.880199358045 1.210653251927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -4.629609434593 -2.880199358045 1.210653251927 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 5.240956519209 -2.146149072577 2.408868800326 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 5.240956519209 -2.146149072577 2.408868800326 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 5.240956519209 -2.146149072577 2.408868800326 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 5.240956519209 -2.146149072577 2.408868800326 0.8000000000D+00 0.1000000000D+01 There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6882930514 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=206216512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.725171163 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 200 NOA= 45 NOB= 45 NVA= 155 NVB= 155 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. Keep R1 ints in memory in canonical form, NReq=206084086. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.01D-14 1.45D-09 XBig12= 1.47D+02 9.63D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.01D-14 1.45D-09 XBig12= 2.49D+01 1.14D+00. 66 vectors produced by pass 2 Test12= 1.01D-14 1.45D-09 XBig12= 3.34D-01 9.78D-02. 66 vectors produced by pass 3 Test12= 1.01D-14 1.45D-09 XBig12= 1.02D-03 3.93D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.45D-09 XBig12= 1.20D-06 1.12D-04. 48 vectors produced by pass 5 Test12= 1.01D-14 1.45D-09 XBig12= 1.15D-09 3.11D-06. 9 vectors produced by pass 6 Test12= 1.01D-14 1.45D-09 XBig12= 8.92D-13 8.95D-08. 3 vectors produced by pass 7 Test12= 1.01D-14 1.45D-09 XBig12= 5.81D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 390 with 69 vectors. Isotropic polarizability for W= 0.000000 99.02 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19704 -19.19537 -19.13861 -19.13677 -10.32566 Alpha occ. eigenvalues -- -10.31809 -10.25204 -10.24382 -10.22595 -10.22495 Alpha occ. eigenvalues -- -10.22413 -10.21366 -1.10295 -1.10267 -1.02175 Alpha occ. eigenvalues -- -1.01410 -0.84031 -0.78409 -0.73522 -0.72499 Alpha occ. eigenvalues -- -0.67480 -0.61124 -0.56953 -0.56112 -0.53033 Alpha occ. eigenvalues -- -0.51182 -0.49109 -0.48297 -0.47717 -0.46953 Alpha occ. eigenvalues -- -0.45801 -0.43250 -0.42693 -0.41119 -0.40817 Alpha occ. eigenvalues -- -0.40176 -0.38005 -0.36207 -0.35222 -0.33206 Alpha occ. eigenvalues -- -0.30422 -0.30046 -0.28349 -0.27540 -0.25417 Alpha virt. eigenvalues -- -0.07912 -0.00597 0.02209 0.08379 0.10063 Alpha virt. eigenvalues -- 0.10973 0.11162 0.11498 0.12182 0.13315 Alpha virt. eigenvalues -- 0.14612 0.15244 0.16385 0.17162 0.17244 Alpha virt. eigenvalues -- 0.18375 0.20590 0.26726 0.28935 0.31201 Alpha virt. eigenvalues -- 0.33077 0.34436 0.37067 0.42873 0.44531 Alpha virt. eigenvalues -- 0.45531 0.48884 0.49218 0.50898 0.51006 Alpha virt. eigenvalues -- 0.52660 0.54976 0.55298 0.57156 0.58040 Alpha virt. eigenvalues -- 0.58912 0.61042 0.62710 0.63863 0.65496 Alpha virt. eigenvalues -- 0.66135 0.66771 0.69338 0.71491 0.73921 Alpha virt. eigenvalues -- 0.77148 0.78762 0.81417 0.82639 0.83615 Alpha virt. eigenvalues -- 0.84237 0.84532 0.85633 0.86420 0.87007 Alpha virt. eigenvalues -- 0.88265 0.89723 0.91589 0.92745 0.94194 Alpha virt. eigenvalues -- 0.97193 0.98715 0.99684 1.00203 1.01076 Alpha virt. eigenvalues -- 1.01642 1.04907 1.07383 1.08853 1.10469 Alpha virt. eigenvalues -- 1.11326 1.14579 1.16236 1.24001 1.24763 Alpha virt. eigenvalues -- 1.28282 1.30807 1.33510 1.35916 1.38402 Alpha virt. eigenvalues -- 1.40455 1.42773 1.47291 1.47644 1.49256 Alpha virt. eigenvalues -- 1.51473 1.53868 1.59782 1.60691 1.61410 Alpha virt. eigenvalues -- 1.66991 1.69061 1.70796 1.73387 1.77546 Alpha virt. eigenvalues -- 1.80502 1.81831 1.83440 1.84443 1.85637 Alpha virt. eigenvalues -- 1.89857 1.91941 1.94106 1.96234 1.97286 Alpha virt. eigenvalues -- 1.99617 2.02130 2.02382 2.04822 2.06557 Alpha virt. eigenvalues -- 2.08986 2.09529 2.10733 2.12253 2.16058 Alpha virt. eigenvalues -- 2.19129 2.21614 2.25486 2.26567 2.28628 Alpha virt. eigenvalues -- 2.31457 2.33965 2.36219 2.41469 2.49086 Alpha virt. eigenvalues -- 2.49814 2.53393 2.57657 2.61994 2.65442 Alpha virt. eigenvalues -- 2.66050 2.67426 2.69578 2.75330 2.77744 Alpha virt. eigenvalues -- 2.84386 2.90627 2.95844 3.00428 3.03029 Alpha virt. eigenvalues -- 3.11520 3.15627 3.21763 3.95728 3.99120 Alpha virt. eigenvalues -- 4.09497 4.13907 4.15689 4.21517 4.24536 Alpha virt. eigenvalues -- 4.27900 4.31965 4.38684 4.50635 4.57876 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19704 -19.19537 -19.13861 -19.13677 -10.32566 1 1 C 1S 0.00003 0.00000 0.00003 0.00000 0.00113 2 2S 0.00018 -0.00001 0.00017 -0.00003 -0.00025 3 2PX -0.00001 0.00002 0.00000 -0.00001 0.00000 4 2PY -0.00001 0.00001 -0.00003 0.00002 0.00023 5 2PZ 0.00002 0.00001 0.00004 0.00000 0.00000 6 3S -0.00159 -0.00044 -0.00160 0.00040 0.00528 7 3PX -0.00002 0.00018 0.00048 -0.00017 0.00055 8 3PY 0.00113 -0.00052 0.00071 -0.00035 -0.00459 9 3PZ -0.00022 -0.00014 0.00060 -0.00009 -0.00066 10 4XX 0.00003 -0.00001 0.00002 0.00000 -0.00013 11 4YY -0.00007 0.00000 -0.00003 0.00000 -0.00037 12 4ZZ 0.00003 -0.00001 0.00002 -0.00001 -0.00018 13 4XY 0.00001 0.00000 0.00003 0.00000 0.00013 14 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00003 0.00000 0.00001 -0.00002 17 2S -0.00002 -0.00008 0.00003 0.00010 0.00004 18 2PX 0.00002 -0.00001 -0.00003 -0.00001 -0.00019 19 2PY -0.00001 -0.00003 0.00003 0.00006 -0.00003 20 2PZ 0.00000 0.00001 -0.00002 -0.00003 0.00008 21 3S 0.00026 0.00299 -0.00004 -0.00103 -0.00068 22 3PX -0.00007 -0.00003 0.00053 0.00021 0.00188 23 3PY 0.00026 0.00245 0.00010 -0.00164 0.00130 24 3PZ -0.00012 -0.00097 0.00010 0.00071 -0.00039 25 4XX 0.00001 -0.00008 -0.00002 -0.00001 -0.00014 26 4YY 0.00001 0.00000 0.00000 -0.00006 0.00005 27 4ZZ 0.00000 -0.00006 0.00000 0.00001 -0.00004 28 4XY 0.00000 0.00005 0.00001 -0.00004 -0.00002 29 4XZ -0.00001 -0.00003 -0.00001 0.00000 -0.00004 30 4YZ 0.00001 -0.00001 0.00000 0.00002 -0.00005 31 3 C 1S 0.00000 0.00001 0.00000 -0.00002 -0.00014 32 2S 0.00002 0.00039 -0.00002 0.00038 -0.00018 33 2PX 0.00000 -0.00020 0.00000 0.00001 0.00002 34 2PY 0.00000 0.00023 0.00001 0.00007 -0.00001 35 2PZ 0.00000 -0.00015 0.00000 -0.00002 -0.00003 36 3S -0.00005 -0.00218 0.00041 -0.00333 0.00174 37 3PX -0.00006 0.00078 0.00022 0.00113 0.00134 38 3PY -0.00021 -0.00307 0.00010 0.00484 0.00037 39 3PZ 0.00006 0.00146 0.00003 -0.00154 0.00056 40 4XX 0.00000 0.00000 0.00001 -0.00016 0.00005 41 4YY 0.00000 0.00010 0.00001 -0.00080 -0.00003 42 4ZZ 0.00001 0.00002 0.00000 -0.00012 -0.00004 43 4XY 0.00000 -0.00004 0.00000 -0.00035 0.00003 44 4XZ 0.00000 0.00002 0.00000 0.00011 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0.000000 0.000000 0.000000 0.000000 0.365938 -0.029471 15 C -0.000001 0.000001 0.000001 -0.000001 -0.001962 0.000265 16 H 0.000000 0.000000 0.000000 0.000000 -0.000071 -0.000002 17 C -0.000551 0.000053 0.000057 -0.000067 -0.002770 0.000046 18 H -0.000424 0.000028 0.000025 -0.000026 -0.000007 -0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.000011 20 H -0.000140 -0.000006 -0.000004 0.000003 -0.000082 -0.000005 21 O 0.004932 0.006149 0.006021 0.000782 0.000002 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.003256 -0.000066 13 14 15 16 17 18 1 C 0.000034 0.007205 0.612651 -0.041370 -0.042489 0.004824 2 C 0.002700 0.000055 -0.021182 0.003669 0.527703 -0.047031 3 C 0.000165 -0.000002 0.002561 -0.000103 -0.023783 -0.009649 4 O -0.000008 0.000000 0.000446 0.000001 0.005638 0.012018 5 C -0.004862 -0.009323 -0.023251 0.003372 -0.009110 0.000026 6 O -0.032220 -0.029138 0.000728 -0.000116 0.000518 -0.000007 7 C 0.000000 0.000000 -0.000001 0.000000 -0.000551 -0.000424 8 H 0.000000 0.000000 0.000001 0.000000 0.000053 0.000028 9 H 0.000000 0.000000 0.000001 0.000000 0.000057 0.000025 10 H 0.000000 0.000000 -0.000001 0.000000 -0.000067 -0.000026 11 C 0.365618 0.365938 -0.001962 -0.000071 -0.002770 -0.000007 12 H -0.032498 -0.029471 0.000265 -0.000002 0.000046 -0.000003 13 H 0.566956 -0.039171 -0.002418 0.000097 0.006999 0.000181 14 H -0.039171 0.572800 0.001538 0.000083 -0.000113 -0.000016 15 C -0.002418 0.001538 4.848416 0.362533 0.397587 -0.040759 16 H 0.000097 0.000083 0.362533 0.573324 -0.042616 -0.003435 17 C 0.006999 -0.000113 0.397587 -0.042616 4.997045 0.361542 18 H 0.000181 -0.000016 -0.040759 -0.003435 0.361542 0.547210 19 H -0.000056 0.000051 -0.024912 -0.008233 0.004539 -0.000136 20 H 0.000337 -0.000023 -0.007274 0.000105 -0.053636 0.004517 21 O -0.000009 0.000000 -0.000073 0.000000 0.004820 0.000174 22 O -0.000100 -0.000029 -0.000486 -0.000107 -0.000175 -0.000006 19 20 21 22 1 C 0.354001 0.001530 0.000002 -0.077778 2 C 0.000124 0.353833 -0.060387 -0.002760 3 C 0.000001 -0.024801 0.526233 0.000040 4 O 0.000000 0.003002 -0.086599 0.000000 5 C -0.036006 0.007627 -0.000009 0.564050 6 O 0.002260 -0.002370 0.000001 -0.076100 7 C 0.000000 -0.000140 0.004932 0.000000 8 H 0.000000 -0.000006 0.006149 0.000000 9 H 0.000000 -0.000004 0.006021 0.000000 10 H 0.000000 0.000003 0.000782 0.000000 11 C -0.000136 -0.000082 0.000002 0.003256 12 H 0.000011 -0.000005 0.000000 -0.000066 13 H -0.000056 0.000337 -0.000009 -0.000100 14 H 0.000051 -0.000023 0.000000 -0.000029 15 C -0.024912 -0.007274 -0.000073 -0.000486 16 H -0.008233 0.000105 0.000000 -0.000107 17 C 0.004539 -0.053636 0.004820 -0.000175 18 H -0.000136 0.004517 0.000174 -0.000006 19 H 0.529229 0.000014 0.000000 0.000267 20 H 0.000014 0.518374 0.001452 0.005721 21 O 0.000000 0.001452 8.078215 0.000000 22 O 0.000267 0.005721 0.000000 8.023150 Mulliken charges: 1 1 C -0.214962 2 C -0.197885 3 C 0.617057 4 O -0.467702 5 C 0.572815 6 O -0.421279 7 C -0.218352 8 H 0.172458 9 H 0.173268 10 H 0.162501 11 C -0.223891 12 H 0.179694 13 H 0.168253 14 H 0.159617 15 C -0.104407 16 H 0.152869 17 C -0.131234 18 H 0.170955 19 H 0.178982 20 H 0.191828 21 O -0.481706 22 O -0.438879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035980 2 C -0.006057 3 C 0.617057 4 O -0.467702 5 C 0.572815 6 O -0.421279 7 C 0.289876 11 C 0.283673 15 C 0.048462 17 C 0.039721 21 O -0.481706 22 O -0.438879 APT charges: 1 1 C -0.124293 2 C -0.276267 3 C 1.268874 4 O -0.873382 5 C 1.133903 6 O -0.757409 7 C 0.526657 8 H -0.028770 9 H -0.029535 10 H -0.013564 11 C 0.434859 12 H 0.001537 13 H -0.019960 14 H -0.019220 15 C 0.003499 16 H 0.004521 17 C 0.096905 18 H 0.050806 19 H 0.049055 20 H 0.050769 21 O -0.734094 22 O -0.744890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075239 2 C -0.225498 3 C 1.268874 4 O -0.873382 5 C 1.133903 6 O -0.757409 7 C 0.454789 11 C 0.397215 15 C 0.008020 17 C 0.147711 21 O -0.734094 22 O -0.744890 Electronic spatial extent (au): = 2674.9120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8240 Y= 4.9907 Z= -3.3391 Tot= 6.0610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5350 YY= -72.8305 ZZ= -68.0392 XY= 4.0507 XZ= -3.0273 YZ= 4.2699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5999 YY= -4.6956 ZZ= 0.0957 XY= 4.0507 XZ= -3.0273 YZ= 4.2699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6050 YYY= 11.0490 ZZZ= -17.6838 XYY= 4.1360 XXY= 32.5074 XXZ= -28.2179 XZZ= -2.5755 YZZ= -2.7326 YYZ= -3.4569 XYZ= 3.7320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2190.0869 YYYY= -468.9522 ZZZZ= -398.1096 XXXY= 22.5371 XXXZ= 8.5195 YYYX= -9.9774 YYYZ= 8.7382 ZZZX= -35.5785 ZZZY= 3.8699 XXYY= -527.0169 XXZZ= -474.5597 YYZZ= -153.3442 XXYZ= 29.7175 YYXZ= 10.9164 ZZXY= 0.5884 N-N= 6.816882930514D+02 E-N=-2.792141186725D+03 KE= 6.062160635589D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.197041 29.024390 2 O -19.195366 29.023612 3 O -19.138611 29.026917 4 O -19.136774 29.026195 5 O -10.325663 15.887718 6 O -10.318085 15.886715 7 O -10.252044 15.884188 8 O -10.243821 15.884227 9 O -10.225946 15.876808 10 O -10.224953 15.881218 11 O -10.224126 15.883844 12 O -10.213660 15.880100 13 O -1.102954 2.478093 14 O -1.102673 2.501623 15 O -1.021753 2.753527 16 O -1.014104 2.808337 17 O -0.840313 1.561778 18 O -0.784088 1.650038 19 O -0.735220 1.727338 20 O -0.724994 1.670072 21 O -0.674797 1.578070 22 O -0.611238 1.708559 23 O -0.569528 1.787873 24 O -0.561116 1.600484 25 O -0.530329 1.249140 26 O -0.511816 1.575216 27 O -0.491094 1.399770 28 O -0.482967 1.362063 29 O -0.477172 1.650385 30 O -0.469526 1.562628 31 O -0.458008 1.977293 32 O -0.432499 1.710338 33 O -0.426931 1.573915 34 O -0.411194 1.571208 35 O -0.408173 1.443297 36 O -0.401764 1.388431 37 O -0.380054 1.522957 38 O -0.362072 2.085015 39 O -0.352224 2.074681 40 O -0.332064 1.282436 41 O -0.304216 2.260624 42 O -0.300462 2.294687 43 O -0.283486 2.049274 44 O -0.275395 2.433032 45 O -0.254167 1.649916 46 V -0.079116 1.545614 47 V -0.005973 1.970223 48 V 0.022090 1.799550 49 V 0.083793 1.583616 50 V 0.100635 1.336325 51 V 0.109728 1.247268 52 V 0.111621 1.101879 53 V 0.114977 1.722606 54 V 0.121815 2.000026 55 V 0.133154 1.257615 56 V 0.146116 1.108176 57 V 0.152436 1.033356 58 V 0.163846 1.146120 59 V 0.171616 1.151241 60 V 0.172441 1.176067 61 V 0.183747 1.481186 62 V 0.205896 2.206744 63 V 0.267256 2.660778 64 V 0.289354 1.777629 65 V 0.312006 2.150586 66 V 0.330767 1.789096 67 V 0.344356 2.069726 68 V 0.370671 2.204635 69 V 0.428733 2.375832 70 V 0.445312 2.038266 71 V 0.455313 1.735707 72 V 0.488840 2.261655 73 V 0.492180 2.051863 74 V 0.508976 2.128384 75 V 0.510061 1.899883 76 V 0.526602 1.836351 77 V 0.549760 2.024879 78 V 0.552979 2.302380 79 V 0.571555 2.149262 80 V 0.580404 2.091787 81 V 0.589125 2.092826 82 V 0.610420 2.230520 83 V 0.627098 2.296809 84 V 0.638625 2.364636 85 V 0.654962 2.752058 86 V 0.661349 2.347996 87 V 0.667709 2.604538 88 V 0.693381 2.378060 89 V 0.714914 2.337685 90 V 0.739210 2.642826 91 V 0.771479 2.446406 92 V 0.787619 2.329925 93 V 0.814174 2.768650 94 V 0.826394 2.719311 95 V 0.836153 2.727870 96 V 0.842370 2.611282 97 V 0.845320 2.637446 98 V 0.856330 2.657721 99 V 0.864199 2.609171 100 V 0.870071 2.578886 101 V 0.882647 2.737580 102 V 0.897225 2.479335 103 V 0.915889 2.477843 104 V 0.927454 2.512421 105 V 0.941945 2.522640 106 V 0.971926 3.284419 107 V 0.987154 2.643562 108 V 0.996842 2.651634 109 V 1.002030 2.914553 110 V 1.010765 2.434765 111 V 1.016423 2.888798 112 V 1.049073 2.705100 113 V 1.073831 3.034387 114 V 1.088533 3.235388 115 V 1.104688 2.776968 116 V 1.113255 2.720664 117 V 1.145788 2.958517 118 V 1.162362 2.641335 119 V 1.240012 2.564600 120 V 1.247630 2.478130 121 V 1.282816 2.511604 122 V 1.308068 2.679404 123 V 1.335096 2.806317 124 V 1.359156 2.765508 125 V 1.384015 2.585484 126 V 1.404552 2.654134 127 V 1.427732 2.784288 128 V 1.472913 2.634600 129 V 1.476444 2.862349 130 V 1.492556 2.705658 131 V 1.514727 2.701827 132 V 1.538681 2.808308 133 V 1.597816 3.040988 134 V 1.606915 2.924276 135 V 1.614096 3.038173 136 V 1.669913 2.882772 137 V 1.690613 3.148458 138 V 1.707958 3.039745 139 V 1.733874 3.022076 140 V 1.775465 2.926648 141 V 1.805023 2.908450 142 V 1.818311 3.079426 143 V 1.834400 3.301455 144 V 1.844428 2.971615 145 V 1.856369 3.455520 146 V 1.898573 3.223246 147 V 1.919410 3.200349 148 V 1.941056 3.269903 149 V 1.962336 3.339222 150 V 1.972861 3.330403 151 V 1.996173 3.490837 152 V 2.021304 3.718030 153 V 2.023817 3.792056 154 V 2.048225 3.665434 155 V 2.065567 3.614510 156 V 2.089860 3.416665 157 V 2.095293 3.554136 158 V 2.107330 3.569244 159 V 2.122527 3.492927 160 V 2.160584 3.575449 161 V 2.191288 3.554668 162 V 2.216145 3.595055 163 V 2.254862 3.686666 164 V 2.265674 3.687870 165 V 2.286281 3.685721 166 V 2.314574 3.654298 167 V 2.339647 3.757551 168 V 2.362187 3.905949 169 V 2.414694 3.816623 170 V 2.490863 3.898495 171 V 2.498143 4.075921 172 V 2.533931 3.932627 173 V 2.576572 4.123543 174 V 2.619939 4.380035 175 V 2.654423 4.372938 176 V 2.660505 4.243212 177 V 2.674263 3.973276 178 V 2.695776 4.496389 179 V 2.753301 4.844250 180 V 2.777442 4.664960 181 V 2.843858 4.758413 182 V 2.906269 4.732685 183 V 2.958436 4.963809 184 V 3.004280 5.149668 185 V 3.030290 4.909099 186 V 3.115202 5.040788 187 V 3.156265 4.916766 188 V 3.217632 5.144950 189 V 3.957284 10.309924 190 V 3.991204 10.635265 191 V 4.094974 10.273941 192 V 4.139069 10.857265 193 V 4.156893 10.472640 194 V 4.215170 10.384248 195 V 4.245360 10.391220 196 V 4.278996 10.583716 197 V 4.319646 10.516432 198 V 4.386839 10.783476 199 V 4.506346 10.782713 200 V 4.578763 10.324707 Total kinetic energy from orbitals= 6.062160635589D+02 Exact polarizability: 131.509 7.355 93.421 6.683 -4.931 72.127 Approx polarizability: 176.120 13.174 163.169 10.762 -19.977 107.418 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 --- -5.1042 -3.8771 -0.8202 -0.0010 -0.0009 -0.0008 Low frequencies --- 31.1486 40.7770 65.6198 Diagonal vibrational polarizability: 103.3911083 10.4857958 30.2664557 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 -- 31.1464 40.7762 65.6197 Red. masses -- 5.3564 5.6089 6.4860 Frc consts -- 0.0031 0.0055 0.0165 IR Inten -- 0.1826 4.3911 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.05 2 6 0.00 -0.03 -0.12 -0.02 0.00 0.00 0.08 0.13 0.10 3 6 -0.01 -0.02 -0.09 -0.03 0.00 0.06 0.13 0.03 0.03 4 8 -0.10 0.09 0.19 -0.02 -0.04 0.00 0.04 0.01 0.11 5 6 0.02 0.02 0.04 -0.06 -0.02 -0.03 -0.17 -0.02 0.00 6 8 0.10 -0.05 0.06 0.19 0.04 -0.10 -0.19 -0.03 0.00 7 6 -0.11 0.10 0.23 -0.04 -0.03 0.08 0.12 -0.15 -0.05 8 1 -0.15 0.26 0.02 -0.08 -0.09 0.17 0.31 -0.03 -0.23 9 1 -0.01 -0.15 0.23 -0.02 0.08 0.12 0.10 -0.42 -0.14 10 1 -0.19 0.20 0.49 -0.03 -0.06 0.01 0.02 -0.13 0.09 11 6 0.12 -0.11 0.01 0.35 0.11 -0.08 -0.07 -0.02 -0.02 12 1 0.14 -0.16 0.05 0.43 0.15 -0.10 -0.17 -0.06 0.00 13 1 0.12 -0.11 -0.03 0.36 0.14 -0.18 -0.01 0.13 -0.03 14 1 0.12 -0.12 -0.02 0.39 0.09 0.04 0.05 -0.12 -0.04 15 6 -0.03 0.01 -0.08 -0.01 -0.01 -0.05 0.08 0.09 -0.02 16 1 -0.04 0.02 -0.13 -0.01 0.00 -0.08 0.15 0.10 -0.08 17 6 -0.03 -0.01 -0.05 -0.02 -0.01 -0.04 0.06 0.12 0.03 18 1 -0.05 0.01 0.03 -0.02 -0.02 -0.06 0.06 0.10 -0.02 19 1 -0.02 0.07 -0.08 -0.01 -0.02 -0.06 0.08 -0.08 -0.12 20 1 0.02 -0.07 -0.21 -0.01 0.02 0.03 0.09 0.18 0.14 21 8 0.05 -0.10 -0.29 -0.04 0.04 0.17 0.25 -0.06 -0.13 22 8 -0.01 0.08 0.10 -0.31 -0.08 0.01 -0.32 -0.05 0.03 4 5 6 A A A Frequencies -- 102.7931 115.8654 121.8918 Red. masses -- 3.2411 1.6797 2.3857 Frc consts -- 0.0202 0.0133 0.0209 IR Inten -- 1.7048 0.6144 2.8355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.00 0.00 0.01 0.00 0.06 -0.10 2 6 -0.06 0.01 0.18 0.03 -0.01 -0.04 0.04 -0.11 0.01 3 6 -0.05 0.02 0.10 0.03 -0.01 -0.03 0.03 -0.06 0.00 4 8 -0.02 0.06 0.13 0.03 -0.01 -0.04 0.09 -0.02 -0.03 5 6 0.04 0.01 -0.04 -0.01 0.00 0.01 -0.03 0.05 -0.03 6 8 0.18 -0.02 -0.05 0.11 0.01 -0.01 -0.01 -0.01 0.00 7 6 0.05 0.00 -0.19 0.01 0.02 0.05 0.06 0.11 0.00 8 1 0.24 0.19 -0.45 -0.06 -0.08 0.19 -0.03 -0.07 0.25 9 1 -0.07 -0.32 -0.34 0.02 0.19 0.11 -0.04 0.45 0.03 10 1 0.05 0.10 -0.02 0.04 -0.02 -0.06 0.21 0.04 -0.27 11 6 -0.01 -0.07 -0.05 -0.14 -0.02 0.01 0.00 -0.05 -0.04 12 1 0.13 -0.04 -0.05 0.26 0.10 -0.02 -0.27 -0.15 0.00 13 1 -0.11 -0.31 -0.03 -0.32 -0.50 -0.06 0.09 0.18 0.07 14 1 -0.21 0.09 -0.05 -0.52 0.32 0.15 0.18 -0.22 -0.21 15 6 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.03 0.01 0.05 16 1 -0.02 -0.01 -0.04 0.01 0.01 0.02 -0.05 0.02 0.03 17 6 -0.04 -0.02 0.09 0.01 0.01 0.00 -0.03 -0.04 0.16 18 1 -0.04 -0.04 0.06 0.00 0.02 0.03 -0.10 -0.03 0.31 19 1 0.00 0.05 -0.19 0.01 -0.01 0.01 0.02 0.09 -0.24 20 1 -0.07 0.01 0.20 0.04 -0.01 -0.06 0.07 -0.17 -0.12 21 8 -0.06 -0.01 -0.02 0.03 0.00 -0.01 -0.04 -0.04 -0.02 22 8 0.00 0.04 -0.01 -0.09 -0.01 0.03 -0.08 0.09 0.02 7 8 9 A A A Frequencies -- 138.9195 154.9899 176.6321 Red. masses -- 1.4283 2.6041 1.9990 Frc consts -- 0.0162 0.0369 0.0367 IR Inten -- 0.3898 1.4063 3.4221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.01 -0.03 2 6 -0.03 0.06 0.03 -0.01 0.07 -0.08 0.00 0.01 -0.03 3 6 -0.02 0.03 0.01 -0.01 0.06 -0.05 -0.01 0.02 -0.01 4 8 -0.06 0.03 0.06 -0.07 -0.01 -0.09 -0.02 0.00 -0.03 5 6 0.01 -0.02 0.00 0.02 -0.03 -0.02 -0.01 0.00 -0.03 6 8 0.02 -0.01 -0.01 0.15 -0.04 -0.03 -0.12 -0.05 0.01 7 6 -0.03 -0.05 -0.02 -0.07 -0.11 0.02 -0.02 -0.04 0.00 8 1 0.08 -0.38 0.43 -0.06 -0.04 -0.07 0.00 -0.03 -0.02 9 1 -0.22 0.44 0.01 0.06 -0.26 0.05 0.01 -0.08 0.00 10 1 0.10 -0.28 -0.53 -0.20 -0.10 0.17 -0.06 -0.05 0.03 11 6 0.02 -0.01 0.00 -0.05 -0.06 -0.01 0.12 -0.07 -0.06 12 1 0.00 -0.01 -0.01 -0.45 -0.16 0.01 0.62 0.00 -0.04 13 1 0.03 0.01 0.01 0.04 0.15 0.27 0.02 -0.33 -0.42 14 1 0.03 -0.02 -0.01 0.11 -0.23 -0.29 -0.07 0.12 0.25 15 6 0.01 0.00 0.00 0.03 0.02 0.10 0.00 0.02 0.08 16 1 0.04 0.00 0.01 0.10 0.01 0.16 0.04 0.01 0.13 17 6 -0.01 0.04 0.00 -0.02 0.12 0.13 -0.02 0.06 0.13 18 1 0.02 0.05 -0.03 -0.02 0.22 0.30 -0.04 0.13 0.29 19 1 0.00 -0.03 0.02 0.02 -0.05 -0.04 0.02 0.00 -0.07 20 1 -0.04 0.07 0.06 0.02 0.00 -0.23 0.03 -0.05 -0.17 21 8 0.03 -0.01 -0.06 0.03 0.06 0.02 0.00 0.02 0.01 22 8 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.05 0.04 -0.02 10 11 12 A A A Frequencies -- 211.5467 256.8866 274.5472 Red. masses -- 3.2894 4.3439 3.0482 Frc consts -- 0.0867 0.1689 0.1354 IR Inten -- 4.7430 5.9053 3.0904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.23 0.04 -0.16 0.09 0.07 0.12 2 6 -0.08 0.12 0.27 -0.05 -0.04 0.13 0.01 -0.04 -0.01 3 6 0.01 -0.01 -0.01 -0.07 0.04 -0.03 -0.01 0.02 -0.02 4 8 0.07 -0.07 -0.17 -0.07 0.00 -0.10 -0.03 0.03 0.03 5 6 -0.02 -0.01 -0.02 0.09 0.02 0.00 0.03 0.10 -0.03 6 8 0.02 -0.02 -0.02 -0.05 0.02 0.02 -0.02 0.07 -0.01 7 6 -0.02 0.07 0.11 -0.09 -0.12 0.05 -0.01 -0.06 0.01 8 1 -0.27 0.08 0.10 -0.09 -0.15 0.09 0.06 -0.08 0.04 9 1 0.17 0.10 0.23 0.05 -0.13 0.12 -0.01 -0.07 0.01 10 1 -0.05 0.12 0.23 -0.21 -0.17 0.08 -0.06 -0.10 -0.01 11 6 0.04 -0.06 -0.05 -0.03 0.12 0.09 -0.01 -0.14 -0.15 12 1 0.04 -0.09 -0.03 0.01 0.21 0.02 -0.04 -0.31 -0.02 13 1 0.05 -0.05 -0.08 -0.04 0.08 0.10 -0.01 -0.12 -0.21 14 1 0.06 -0.08 -0.07 -0.06 0.15 0.19 0.01 -0.17 -0.32 15 6 -0.04 0.02 0.05 0.17 -0.06 -0.05 0.04 -0.02 0.18 16 1 -0.01 0.02 0.07 0.12 -0.03 -0.20 -0.10 -0.06 0.43 17 6 -0.04 0.03 0.00 0.13 -0.11 0.09 0.11 -0.10 -0.10 18 1 0.05 -0.07 -0.31 0.19 -0.09 0.02 0.18 -0.14 -0.29 19 1 -0.05 -0.03 0.03 0.26 0.11 -0.43 0.05 0.03 0.37 20 1 -0.14 0.26 0.57 -0.16 -0.11 0.17 -0.08 -0.01 0.15 21 8 0.04 -0.04 -0.09 -0.12 0.04 -0.10 -0.05 0.03 -0.01 22 8 0.04 0.01 -0.03 -0.05 0.04 0.06 -0.08 0.06 -0.02 13 14 15 A A A Frequencies -- 326.0373 371.4344 487.0168 Red. masses -- 4.1354 3.5835 6.4462 Frc consts -- 0.2590 0.2913 0.9008 IR Inten -- 11.0023 1.5172 6.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.02 0.04 0.05 0.13 -0.10 -0.01 -0.02 2 6 0.05 -0.07 0.03 0.00 -0.01 0.04 0.02 -0.19 0.08 3 6 0.05 0.08 -0.02 -0.02 -0.01 0.03 0.05 0.20 -0.07 4 8 0.13 0.14 -0.01 -0.01 -0.03 -0.03 -0.10 0.14 -0.08 5 6 -0.05 -0.02 0.01 0.04 0.05 0.13 -0.04 0.00 0.04 6 8 0.02 -0.01 0.00 -0.01 0.20 0.06 0.00 0.05 0.01 7 6 0.20 -0.19 0.14 -0.02 0.00 0.00 -0.12 0.02 -0.04 8 1 0.38 -0.27 0.23 -0.06 0.01 -0.01 -0.06 0.01 -0.03 9 1 0.37 -0.27 0.20 -0.01 0.01 0.00 -0.06 0.01 -0.02 10 1 -0.08 -0.36 0.11 -0.01 0.01 0.01 -0.20 -0.03 -0.05 11 6 0.01 0.00 0.01 0.00 -0.09 -0.12 0.00 0.00 -0.02 12 1 0.00 0.01 0.00 0.03 -0.33 0.07 0.01 -0.05 0.01 13 1 0.01 0.01 0.01 -0.02 -0.12 -0.26 0.00 0.00 -0.05 14 1 0.01 0.00 0.01 -0.02 -0.09 -0.35 0.00 0.00 -0.07 15 6 -0.11 0.01 -0.05 0.03 0.06 -0.18 -0.13 -0.10 0.00 16 1 -0.10 0.02 -0.12 0.05 0.12 -0.54 -0.23 -0.07 -0.19 17 6 -0.06 -0.04 0.00 -0.01 0.03 0.11 0.00 -0.26 0.08 18 1 -0.14 -0.11 0.03 -0.09 0.05 0.29 -0.09 -0.39 0.02 19 1 -0.13 -0.02 0.01 0.04 0.14 -0.06 -0.09 0.09 -0.25 20 1 0.05 -0.07 0.02 0.04 -0.09 -0.14 -0.21 -0.35 0.12 21 8 -0.16 0.14 -0.10 -0.03 -0.02 -0.02 0.37 0.14 0.07 22 8 0.04 -0.02 -0.01 0.01 -0.19 -0.04 0.02 -0.01 0.01 16 17 18 A A A Frequencies -- 532.0523 557.2834 587.0996 Red. masses -- 3.9624 5.5804 2.8188 Frc consts -- 0.6609 1.0211 0.5724 IR Inten -- 4.7703 0.0244 27.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 -0.14 0.11 0.00 -0.12 0.05 0.11 0.10 2 6 0.01 -0.01 -0.05 -0.19 0.09 -0.04 0.02 -0.03 0.07 3 6 0.02 -0.03 -0.07 -0.04 0.03 0.05 -0.02 0.05 0.09 4 8 -0.01 0.01 0.04 0.08 0.05 -0.03 -0.01 0.00 -0.04 5 6 0.04 0.04 0.02 0.30 0.04 -0.01 0.09 0.07 -0.11 6 8 0.02 -0.02 0.09 -0.06 0.08 0.05 0.00 -0.13 0.00 7 6 0.00 0.00 0.00 0.14 0.01 0.04 -0.03 0.00 -0.01 8 1 0.03 0.00 0.00 0.16 -0.02 0.07 -0.06 0.00 -0.01 9 1 -0.02 -0.01 -0.01 0.21 -0.02 0.07 0.00 0.01 0.01 10 1 0.01 0.00 -0.01 0.03 -0.05 0.04 -0.03 0.00 0.01 11 6 0.03 -0.07 0.16 -0.02 0.00 -0.02 0.02 -0.05 0.13 12 1 0.04 -0.03 0.13 0.01 -0.08 0.05 -0.01 0.10 0.01 13 1 0.02 -0.07 0.15 -0.02 0.00 -0.08 0.03 -0.01 0.20 14 1 0.01 -0.05 0.16 -0.02 0.00 -0.08 0.03 -0.05 0.25 15 6 -0.07 0.12 0.17 -0.11 -0.31 0.02 -0.01 0.04 -0.14 16 1 -0.15 0.15 0.07 -0.13 -0.35 0.29 -0.15 0.00 0.16 17 6 -0.01 0.00 -0.05 -0.21 0.05 -0.07 -0.02 -0.03 0.01 18 1 0.06 -0.11 -0.36 -0.10 0.26 0.11 -0.17 -0.01 0.31 19 1 0.05 0.33 -0.57 -0.11 0.32 0.04 -0.10 0.07 0.69 20 1 -0.05 0.11 0.21 -0.03 0.12 -0.23 0.08 -0.15 -0.19 21 8 -0.02 0.01 0.03 0.09 -0.03 0.01 0.03 0.01 -0.03 22 8 -0.01 -0.21 -0.16 -0.08 -0.06 0.05 -0.07 0.00 -0.13 19 20 21 A A A Frequencies -- 709.6367 719.2676 749.9819 Red. masses -- 5.1985 4.2719 5.0539 Frc consts -- 1.5424 1.3021 1.6749 IR Inten -- 11.0127 14.4569 3.7735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.06 -0.05 -0.05 -0.22 0.00 0.16 0.10 2 6 0.25 -0.03 0.09 0.14 0.00 0.02 -0.05 -0.03 -0.07 3 6 0.19 -0.02 -0.10 -0.01 0.13 0.30 -0.13 0.09 0.26 4 8 -0.05 -0.08 0.06 0.01 -0.09 -0.05 0.02 0.01 -0.08 5 6 0.30 -0.08 0.01 -0.11 -0.01 0.05 0.09 -0.10 0.06 6 8 -0.06 -0.05 -0.05 0.02 0.13 0.08 -0.03 -0.16 -0.11 7 6 -0.14 -0.02 -0.03 -0.07 -0.01 -0.02 0.04 0.01 0.01 8 1 -0.21 0.03 -0.10 -0.20 0.01 -0.05 0.02 -0.02 0.04 9 1 -0.27 0.03 -0.09 -0.08 0.04 -0.01 0.13 0.00 0.05 10 1 0.05 0.08 -0.04 0.04 0.07 0.02 -0.05 -0.03 0.03 11 6 -0.03 0.06 -0.12 0.01 -0.01 0.04 -0.03 0.07 -0.16 12 1 -0.02 0.07 -0.13 0.02 -0.15 0.15 -0.04 0.19 -0.26 13 1 -0.03 0.06 -0.10 0.00 -0.04 -0.04 -0.02 0.09 -0.07 14 1 -0.02 0.04 -0.06 -0.01 0.00 -0.10 -0.01 0.05 -0.01 15 6 -0.09 0.05 -0.01 -0.01 -0.03 0.05 -0.03 0.18 0.11 16 1 -0.04 0.01 0.20 -0.04 -0.12 0.56 -0.18 0.25 -0.23 17 6 -0.07 0.06 0.02 0.05 -0.02 -0.13 0.04 -0.05 -0.09 18 1 -0.22 -0.16 -0.10 -0.09 0.04 0.22 -0.01 -0.05 -0.01 19 1 -0.22 0.20 0.23 -0.08 -0.18 0.12 0.09 0.28 -0.43 20 1 0.33 0.15 0.27 0.28 -0.08 -0.28 -0.06 -0.15 -0.25 21 8 -0.08 0.13 -0.03 -0.02 0.03 -0.12 0.04 -0.07 -0.05 22 8 -0.03 -0.07 0.16 0.04 -0.04 -0.01 0.03 -0.06 0.15 22 23 24 A A A Frequencies -- 786.9856 866.2209 897.1114 Red. masses -- 2.4556 4.6726 3.3354 Frc consts -- 0.8961 2.0657 1.5816 IR Inten -- 28.2612 17.5262 4.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.17 -0.12 -0.15 0.00 0.12 0.09 0.05 2 6 0.07 0.02 -0.03 0.15 -0.06 -0.04 0.09 0.05 0.15 3 6 0.05 0.06 0.09 -0.07 -0.09 0.13 0.08 -0.11 -0.04 4 8 0.00 -0.09 0.02 0.01 0.25 -0.11 0.02 0.14 -0.03 5 6 0.04 0.07 -0.06 0.18 0.02 -0.09 -0.15 0.01 0.07 6 8 -0.01 -0.01 0.00 -0.03 0.07 0.04 0.03 -0.05 -0.02 7 6 -0.03 -0.01 -0.01 -0.10 0.01 -0.04 -0.12 -0.01 -0.03 8 1 -0.12 0.02 -0.05 0.10 -0.09 0.09 0.00 -0.05 0.02 9 1 -0.10 0.03 -0.03 0.13 -0.09 0.06 -0.02 -0.06 0.01 10 1 0.11 0.07 0.01 -0.48 -0.20 -0.05 -0.28 -0.11 -0.05 11 6 0.01 -0.03 0.05 0.01 -0.02 0.06 -0.01 0.01 -0.04 12 1 0.01 0.01 0.02 0.03 -0.09 0.11 -0.02 0.07 -0.08 13 1 0.01 -0.02 0.06 0.00 -0.04 0.01 0.00 0.03 0.00 14 1 0.01 -0.03 0.07 0.00 -0.03 0.00 0.00 0.01 0.01 15 6 -0.04 -0.14 0.07 0.02 0.07 0.02 -0.02 -0.12 0.03 16 1 0.08 -0.04 -0.58 0.30 0.07 -0.08 -0.14 -0.11 0.00 17 6 -0.01 0.02 -0.02 0.02 0.06 0.03 -0.07 0.02 -0.14 18 1 0.07 0.06 -0.08 0.02 -0.10 -0.24 -0.18 0.19 0.35 19 1 0.07 0.17 -0.64 -0.10 -0.13 -0.10 0.18 0.15 -0.25 20 1 0.13 0.09 -0.02 0.20 0.18 0.28 0.48 0.05 -0.34 21 8 -0.02 0.06 -0.06 -0.01 -0.19 0.04 -0.03 -0.06 0.04 22 8 -0.04 0.07 -0.07 -0.05 0.03 -0.02 0.04 -0.01 0.00 25 26 27 A A A Frequencies -- 920.3227 987.4112 1018.1821 Red. masses -- 2.7060 1.4363 1.5980 Frc consts -- 1.3504 0.8251 0.9761 IR Inten -- 32.1038 7.8661 19.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.01 0.03 -0.04 0.09 -0.07 0.02 0.03 2 6 -0.07 0.07 0.15 -0.01 -0.03 0.01 0.02 0.04 -0.06 3 6 0.00 -0.03 -0.11 0.00 0.01 0.00 -0.01 -0.01 0.00 4 8 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 5 6 0.12 0.00 -0.05 0.00 -0.02 -0.02 0.00 0.02 0.02 6 8 -0.02 0.04 0.02 0.00 0.02 0.00 0.00 -0.03 0.01 7 6 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.01 0.01 0.00 0.01 0.00 0.02 0.00 0.01 9 1 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 0.04 0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 11 6 0.00 -0.01 0.03 0.00 -0.01 0.02 -0.01 0.01 -0.02 12 1 0.02 -0.05 0.06 0.01 -0.03 0.03 -0.01 0.04 -0.04 13 1 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 14 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 15 6 0.00 0.09 0.04 0.06 0.06 -0.09 -0.05 -0.06 -0.09 16 1 0.03 0.09 0.03 0.02 -0.08 0.72 -0.24 -0.13 0.37 17 6 0.14 -0.07 -0.14 -0.10 0.00 0.00 0.15 -0.01 0.02 18 1 -0.03 0.12 0.46 -0.17 -0.14 -0.14 0.18 0.26 0.45 19 1 -0.08 -0.05 -0.27 0.21 -0.03 -0.56 -0.13 0.25 -0.23 20 1 0.06 -0.34 -0.63 0.00 -0.05 -0.03 -0.14 0.24 0.46 21 8 -0.01 0.00 0.03 0.01 0.02 0.00 -0.01 -0.02 0.00 22 8 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1040.8272 1080.7730 1094.0996 Red. masses -- 1.4085 7.3804 6.2424 Frc consts -- 0.8990 5.0793 4.4026 IR Inten -- 7.7796 54.7663 67.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.00 0.02 0.01 -0.04 -0.11 -0.03 2 6 0.00 0.05 0.02 -0.22 0.02 -0.08 -0.07 -0.05 -0.02 3 6 0.00 -0.01 0.01 0.10 0.01 0.02 0.01 0.01 0.00 4 8 0.02 0.01 0.00 0.43 0.06 0.11 0.12 0.01 0.03 5 6 -0.01 0.04 0.03 0.02 -0.09 -0.05 0.04 0.21 0.07 6 8 0.01 -0.03 0.02 -0.03 0.09 -0.10 0.06 -0.21 0.33 7 6 -0.02 0.00 -0.01 -0.39 -0.15 -0.06 -0.10 -0.05 -0.01 8 1 -0.01 -0.01 0.00 -0.31 -0.07 -0.14 -0.09 -0.01 -0.04 9 1 0.00 0.00 0.01 -0.35 -0.03 -0.03 -0.11 0.00 -0.01 10 1 -0.03 -0.01 0.00 0.02 0.08 -0.03 0.04 0.04 0.00 11 6 -0.01 0.02 -0.03 0.02 -0.07 0.10 -0.05 0.20 -0.27 12 1 -0.01 0.05 -0.06 0.02 -0.07 0.10 -0.02 0.11 -0.18 13 1 0.00 0.03 -0.01 0.02 -0.06 0.03 -0.06 0.13 -0.10 14 1 0.00 0.01 0.01 0.01 -0.06 0.03 -0.03 0.17 -0.15 15 6 -0.02 -0.05 -0.05 0.00 0.06 -0.01 0.08 0.05 0.03 16 1 -0.08 -0.09 0.18 -0.19 0.08 0.01 0.44 0.02 0.03 17 6 0.07 0.02 0.10 0.01 -0.05 0.02 -0.06 -0.02 -0.06 18 1 0.38 -0.10 -0.62 0.15 0.10 0.04 -0.21 -0.02 0.17 19 1 -0.14 0.16 -0.01 0.05 -0.06 0.02 0.07 -0.30 -0.04 20 1 0.15 -0.17 -0.52 -0.36 -0.06 -0.03 -0.22 -0.06 0.16 21 8 -0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 0.02 -0.01 22 8 0.00 -0.01 -0.01 0.01 0.00 0.05 -0.04 0.00 -0.12 31 32 33 A A A Frequencies -- 1173.6172 1183.3761 1185.3698 Red. masses -- 1.5436 1.3444 1.2712 Frc consts -- 1.2527 1.1092 1.0523 IR Inten -- 80.7621 27.3076 0.7797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 -0.06 5 6 0.01 0.10 0.09 0.00 0.05 0.05 0.00 0.00 0.00 6 8 0.03 0.03 -0.06 -0.06 0.02 -0.02 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.12 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.16 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 -0.29 -0.24 10 1 0.01 0.01 0.00 0.01 0.00 0.00 0.08 -0.10 -0.25 11 6 -0.08 -0.11 0.00 0.12 -0.06 -0.03 0.00 0.00 0.00 12 1 0.10 0.35 -0.34 -0.31 0.26 -0.35 0.00 0.00 0.00 13 1 0.10 0.36 -0.16 0.03 -0.30 0.64 0.00 0.00 0.00 14 1 0.16 -0.27 0.57 -0.26 0.27 -0.10 0.00 0.00 0.00 15 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.29 -0.04 0.06 0.17 -0.02 0.04 0.00 0.00 0.00 17 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.02 0.03 -0.04 -0.01 0.01 0.00 0.00 -0.01 19 1 -0.07 0.04 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 20 1 -0.07 -0.06 0.03 -0.04 -0.04 0.01 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1218.8076 1233.1873 1283.7894 Red. masses -- 1.4675 1.2625 2.2728 Frc consts -- 1.2844 1.1312 2.2069 IR Inten -- 15.2706 53.6264 222.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.03 -0.02 2 6 0.01 -0.01 0.01 0.03 -0.01 0.01 0.00 -0.01 0.00 3 6 -0.02 -0.01 0.00 -0.04 0.01 -0.02 -0.03 0.01 -0.01 4 8 -0.03 0.10 -0.05 0.02 0.00 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.06 0.19 0.15 6 8 0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.03 -0.07 -0.14 7 6 0.05 -0.13 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.34 0.14 -0.28 -0.01 0.01 -0.02 0.03 -0.01 0.01 9 1 -0.40 0.22 -0.09 -0.01 0.01 0.01 0.03 -0.01 0.01 10 1 0.66 0.23 0.11 0.07 0.03 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.04 0.06 0.02 0.02 0.10 12 1 0.00 0.01 -0.02 0.03 -0.19 0.24 -0.01 -0.09 0.17 13 1 0.00 0.00 0.01 -0.05 -0.09 -0.17 -0.04 -0.08 -0.26 14 1 0.00 0.00 0.02 0.00 0.03 -0.27 -0.04 0.06 -0.40 15 6 0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.01 16 1 -0.02 0.00 0.00 0.56 -0.08 0.06 -0.14 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 -0.04 0.01 18 1 0.06 0.05 -0.01 -0.14 -0.08 0.02 0.17 0.14 0.01 19 1 0.01 -0.02 0.00 -0.29 0.49 0.03 0.29 -0.59 -0.04 20 1 0.11 0.07 0.00 -0.19 -0.19 0.03 0.25 0.21 0.01 21 8 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 1305.7383 1321.8545 1346.6727 Red. masses -- 5.7654 1.3214 1.3369 Frc consts -- 5.7915 1.3604 1.4285 IR Inten -- 551.7414 10.9057 3.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 2 6 -0.23 -0.02 -0.06 -0.07 -0.06 0.00 0.04 -0.12 0.05 3 6 0.48 -0.15 0.21 -0.03 0.01 -0.01 -0.01 0.01 0.00 4 8 -0.16 0.07 -0.08 0.01 -0.02 0.01 0.00 -0.01 0.00 5 6 0.00 0.05 0.05 -0.01 -0.03 -0.02 0.00 -0.02 -0.02 6 8 -0.01 -0.02 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 7 6 0.08 0.04 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 8 1 -0.27 0.05 -0.03 0.04 -0.02 0.03 0.00 0.00 0.01 9 1 -0.23 0.00 -0.14 0.04 -0.02 0.01 0.01 -0.01 0.00 10 1 -0.30 -0.16 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 11 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 -0.02 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 13 1 -0.01 -0.03 -0.07 0.00 0.00 0.03 0.00 0.00 0.02 14 1 -0.01 0.02 -0.11 0.01 -0.01 0.04 0.01 -0.01 0.03 15 6 0.06 0.04 0.00 0.05 0.04 0.00 -0.01 0.01 -0.01 16 1 0.29 0.01 0.07 0.30 0.02 0.03 0.06 0.01 0.02 17 6 -0.01 -0.06 0.00 -0.04 -0.09 0.01 -0.06 0.07 -0.04 18 1 0.16 0.12 0.03 0.27 0.22 0.03 0.56 0.67 -0.06 19 1 -0.16 0.18 0.06 -0.17 0.26 0.04 0.05 -0.07 -0.01 20 1 -0.31 -0.05 -0.04 0.63 0.51 -0.02 -0.23 -0.35 0.07 21 8 -0.05 0.03 -0.03 0.02 0.04 -0.01 0.01 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1439.7037 1493.5820 1503.7356 Red. masses -- 1.5498 1.2061 1.1939 Frc consts -- 1.8926 1.5852 1.5906 IR Inten -- 20.3743 15.3171 9.4233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.06 0.00 0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 0.01 -0.02 0.00 0.00 0.00 5 6 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.05 0.03 6 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 7 6 0.00 0.00 0.00 -0.09 -0.01 -0.03 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.48 -0.13 0.13 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 0.44 -0.08 0.24 0.02 0.00 0.01 10 1 -0.01 -0.01 0.00 0.56 0.37 0.03 0.02 0.01 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.05 -0.08 12 1 0.01 -0.05 0.03 -0.01 0.02 -0.01 0.09 -0.49 0.37 13 1 0.00 -0.01 0.06 0.00 0.00 -0.02 -0.09 -0.20 0.48 14 1 0.02 -0.01 0.07 -0.01 0.00 -0.01 0.20 -0.11 0.52 15 6 -0.12 -0.05 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.75 -0.14 0.07 0.02 0.00 0.00 -0.05 0.00 0.00 17 6 0.05 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.07 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 19 1 0.33 -0.48 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.02 0.04 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1511.9975 1514.4269 1525.5518 Red. masses -- 1.0482 1.0469 1.0491 Frc consts -- 1.4119 1.4147 1.4385 IR Inten -- 5.8925 12.1547 7.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -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 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.02 -0.05 0.00 0.00 0.00 -0.02 -0.05 0.01 8 1 0.31 -0.24 0.27 0.00 0.00 0.00 0.36 0.33 -0.48 9 1 -0.35 0.29 -0.15 0.00 0.00 0.00 0.13 0.62 0.25 10 1 -0.20 0.26 0.66 0.00 0.00 0.00 -0.21 -0.14 -0.01 11 6 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.39 0.31 -0.16 0.03 0.00 0.00 13 1 0.00 0.00 0.00 -0.17 -0.37 0.25 0.01 0.02 0.02 14 1 0.00 0.00 0.00 0.45 -0.43 -0.34 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1531.6508 1675.2124 1699.4730 Red. masses -- 1.0477 8.0172 5.2881 Frc consts -- 1.4481 13.2560 8.9986 IR Inten -- 11.2844 14.2387 7.3389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.33 0.26 0.01 0.20 -0.17 -0.01 2 6 0.00 0.00 0.00 0.17 0.26 -0.05 0.16 0.27 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 0.07 -0.02 4 8 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 0.03 -0.04 -0.04 -0.01 0.00 0.04 6 8 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.03 0.01 0.00 9 1 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.02 10 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 11 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.60 -0.06 0.11 -0.01 0.00 0.00 0.02 0.00 0.00 13 1 0.19 0.51 0.41 0.00 0.00 -0.01 -0.01 -0.02 0.03 14 1 -0.24 0.15 -0.28 -0.01 0.01 0.00 0.03 -0.02 0.00 15 6 0.00 0.00 0.00 0.45 -0.14 0.02 -0.22 0.16 -0.01 16 1 0.00 0.00 0.00 -0.22 -0.09 -0.12 0.36 0.13 0.08 17 6 0.00 0.00 0.00 -0.25 -0.26 0.03 -0.14 -0.31 0.05 18 1 0.00 0.00 0.00 0.16 0.14 0.08 0.47 0.26 0.08 19 1 0.00 0.00 0.00 -0.08 -0.27 0.00 0.00 0.23 0.06 20 1 0.00 0.00 0.00 -0.38 -0.12 0.02 -0.31 -0.08 -0.06 21 8 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.08 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.03 49 50 51 A A A Frequencies -- 1804.2045 1825.4161 3066.7820 Red. masses -- 10.4030 12.4277 1.0308 Frc consts -- 19.9517 24.3985 5.7121 IR Inten -- 250.8817 279.9461 28.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.03 0.07 -0.01 0.00 0.00 0.00 2 6 -0.10 -0.13 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 3 6 0.28 0.66 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.21 -0.50 0.59 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 7 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.12 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.20 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.04 -0.03 12 1 0.00 0.00 0.00 0.01 -0.06 -0.01 -0.05 0.26 0.32 13 1 0.00 0.00 0.01 -0.03 -0.05 0.10 0.56 -0.21 -0.02 14 1 0.00 0.00 0.00 0.06 -0.04 0.11 -0.46 -0.51 0.03 15 6 0.03 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 16 1 -0.05 -0.02 0.00 0.03 -0.02 0.06 0.00 0.00 0.00 17 6 0.02 0.06 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 18 1 -0.11 -0.05 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.03 -0.01 0.07 -0.12 0.03 0.00 0.00 0.00 20 1 0.27 0.20 0.00 0.04 0.02 0.01 0.00 0.00 0.00 21 8 -0.16 -0.41 0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.14 0.32 -0.40 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3074.0536 3142.8010 3148.3491 Red. masses -- 1.0295 1.1075 1.1075 Frc consts -- 5.7317 6.4453 6.4679 IR Inten -- 35.9219 16.6994 20.7398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.02 0.00 0.00 0.00 0.00 0.03 -0.03 -0.09 8 1 -0.01 -0.50 -0.38 0.00 -0.01 -0.01 0.01 0.57 0.41 9 1 -0.28 -0.13 0.54 0.00 0.00 -0.01 -0.32 -0.16 0.61 10 1 -0.19 0.36 -0.20 0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.04 0.06 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.67 -0.27 -0.03 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.44 0.51 -0.02 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3157.0539 3170.5880 3179.4559 Red. masses -- 1.0854 1.1052 1.1071 Frc consts -- 6.3738 6.5459 6.5942 IR Inten -- 12.2089 18.6408 17.7668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 8 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 0.02 -0.08 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.05 -0.28 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.70 -0.39 11 6 0.00 0.00 0.00 0.02 -0.07 -0.06 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.11 0.56 0.70 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.31 0.10 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.18 0.18 -0.02 0.00 0.00 0.00 15 6 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.91 0.16 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.13 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 19 1 -0.25 -0.14 -0.07 0.01 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.9598 3190.2572 3225.7769 Red. masses -- 1.0892 1.0919 1.0906 Frc consts -- 6.5141 6.5476 6.6864 IR Inten -- 3.4084 3.9094 0.9530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 16 1 0.00 0.06 0.01 0.03 0.34 0.06 0.00 0.00 0.00 17 6 -0.04 0.04 -0.02 0.03 -0.04 0.02 -0.01 0.00 0.00 18 1 0.48 -0.49 0.28 -0.41 0.42 -0.24 0.06 -0.07 0.04 19 1 0.56 0.31 0.16 0.58 0.32 0.17 0.00 0.00 0.00 20 1 -0.04 0.05 -0.03 0.04 -0.04 0.03 0.57 -0.68 0.45 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1087.042443990.790954113.62202 X 0.99997 0.00755 -0.00281 Y -0.00734 0.99763 0.06841 Z 0.00332 -0.06838 0.99765 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07968 0.02170 0.02106 Rotational constants (GHZ): 1.66023 0.45223 0.43872 Zero-point vibrational energy 453036.6 (Joules/Mol) 108.27834 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.81 58.67 94.41 147.90 166.70 (Kelvin) 175.37 199.87 223.00 254.13 304.37 369.60 395.01 469.09 534.41 700.71 765.50 801.81 844.70 1021.01 1034.86 1079.06 1132.30 1246.30 1290.74 1324.14 1420.66 1464.94 1497.52 1554.99 1574.16 1688.57 1702.61 1705.48 1753.59 1774.28 1847.08 1878.66 1901.85 1937.56 2071.41 2148.93 2163.54 2175.42 2178.92 2194.93 2203.70 2410.25 2445.16 2595.84 2626.36 4412.41 4422.87 4521.78 4529.77 4542.29 4561.76 4574.52 4583.88 4590.06 4641.17 Zero-point correction= 0.172553 (Hartree/Particle) Thermal correction to Energy= 0.185809 Thermal correction to Enthalpy= 0.186753 Thermal correction to Gibbs Free Energy= 0.130953 Sum of electronic and zero-point Energies= -611.552619 Sum of electronic and thermal Energies= -611.539362 Sum of electronic and thermal Enthalpies= -611.538418 Sum of electronic and thermal Free Energies= -611.594218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.597 44.930 117.441 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.257 Vibrational 114.819 38.968 44.883 Vibration 1 0.594 1.983 5.755 Vibration 2 0.594 1.981 5.221 Vibration 3 0.597 1.971 4.281 Vibration 4 0.605 1.947 3.401 Vibration 5 0.608 1.936 3.168 Vibration 6 0.609 1.931 3.070 Vibration 7 0.615 1.914 2.819 Vibration 8 0.620 1.897 2.610 Vibration 9 0.628 1.871 2.364 Vibration 10 0.643 1.823 2.030 Vibration 11 0.666 1.751 1.683 Vibration 12 0.677 1.720 1.567 Vibration 13 0.710 1.623 1.280 Vibration 14 0.743 1.531 1.074 Vibration 15 0.843 1.279 0.691 Vibration 16 0.887 1.179 0.583 Vibration 17 0.913 1.124 0.529 Vibration 18 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.583424D-60 -60.234016 -138.693946 Total V=0 0.136291D+20 19.134466 44.058737 Vib (Bot) 0.442611D-74 -74.353977 -171.206360 Vib (Bot) 1 0.664699D+01 0.822625 1.894164 Vib (Bot) 2 0.507382D+01 0.705335 1.624093 Vib (Bot) 3 0.314481D+01 0.497595 1.145754 Vib (Bot) 4 0.199542D+01 0.300034 0.690855 Vib (Bot) 5 0.176541D+01 0.246846 0.568383 Vib (Bot) 6 0.167581D+01 0.224224 0.516296 Vib (Bot) 7 0.146412D+01 0.165576 0.381254 Vib (Bot) 8 0.130636D+01 0.116062 0.267244 Vib (Bot) 9 0.113842D+01 0.056304 0.129644 Vib (Bot) 10 0.938293D+00 -0.027662 -0.063693 Vib (Bot) 11 0.757251D+00 -0.120760 -0.278060 Vib (Bot) 12 0.702286D+00 -0.153486 -0.353415 Vib (Bot) 13 0.574473D+00 -0.240730 -0.554302 Vib (Bot) 14 0.489671D+00 -0.310096 -0.714022 Vib (Bot) 15 0.341337D+00 -0.466816 -1.074884 Vib (Bot) 16 0.300014D+00 -0.522859 -1.203927 Vib (Bot) 17 0.279630D+00 -0.553416 -1.274287 Vib (Bot) 18 0.257703D+00 -0.588881 -1.355948 Vib (V=0) 0.103396D+06 5.014504 11.546323 Vib (V=0) 1 0.716577D+01 0.855263 1.969315 Vib (V=0) 2 0.559839D+01 0.748063 1.722480 Vib (V=0) 3 0.368431D+01 0.566356 1.304084 Vib (V=0) 4 0.255711D+01 0.407749 0.938878 Vib (V=0) 5 0.233485D+01 0.368259 0.847947 Vib (V=0) 6 0.224881D+01 0.351953 0.810401 Vib (V=0) 7 0.204714D+01 0.311148 0.716444 Vib (V=0) 8 0.189878D+01 0.278474 0.641209 Vib (V=0) 9 0.174339D+01 0.241393 0.555829 Vib (V=0) 10 0.156320D+01 0.194014 0.446735 Vib (V=0) 11 0.140743D+01 0.148427 0.341765 Vib (V=0) 12 0.136209D+01 0.134207 0.309023 Vib (V=0) 13 0.126159D+01 0.100918 0.232373 Vib (V=0) 14 0.119984D+01 0.079124 0.182189 Vib (V=0) 15 0.110540D+01 0.043520 0.100209 Vib (V=0) 16 0.108310D+01 0.034669 0.079829 Vib (V=0) 17 0.107288D+01 0.030552 0.070348 Vib (V=0) 18 0.106250D+01 0.026331 0.060628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.151221D+07 6.179611 14.229081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007164 0.000004557 -0.000003762 2 6 -0.000016354 -0.000006348 0.000004224 3 6 0.000030488 0.000003219 0.000028407 4 8 0.000005021 0.000006169 0.000002148 5 6 0.000001187 -0.000014416 0.000022202 6 8 0.000004025 0.000015493 -0.000017218 7 6 -0.000006437 -0.000008571 0.000001636 8 1 0.000001211 0.000003402 -0.000002484 9 1 -0.000000281 0.000001815 -0.000000136 10 1 0.000003045 0.000001670 -0.000000068 11 6 -0.000001505 -0.000008862 0.000024566 12 1 -0.000000105 0.000001277 -0.000002622 13 1 0.000000022 0.000001087 -0.000003456 14 1 -0.000000934 0.000000525 -0.000003485 15 6 -0.000003201 -0.000007545 0.000000288 16 1 -0.000000279 -0.000001914 0.000002543 17 6 0.000006601 0.000008521 -0.000002433 18 1 -0.000002785 0.000001780 0.000000774 19 1 0.000002750 -0.000002812 -0.000001004 20 1 -0.000002701 -0.000003718 -0.000003566 21 8 -0.000013009 -0.000001798 -0.000030577 22 8 0.000000405 0.000006469 -0.000015977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030577 RMS 0.000009550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032644 RMS 0.000005734 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 --- 0.00172 0.00238 0.00333 0.00399 0.00560 Eigenvalues --- 0.01443 0.01872 0.02037 0.02085 0.02640 Eigenvalues --- 0.02803 0.02974 0.03742 0.06434 0.06539 Eigenvalues --- 0.08631 0.08798 0.08902 0.09052 0.11158 Eigenvalues --- 0.11615 0.12003 0.13012 0.13206 0.13365 Eigenvalues --- 0.14622 0.16832 0.17157 0.18207 0.18848 Eigenvalues --- 0.18855 0.19152 0.19360 0.21239 0.21925 Eigenvalues --- 0.24573 0.24906 0.25497 0.26930 0.33725 Eigenvalues --- 0.34126 0.34284 0.34470 0.34766 0.35127 Eigenvalues --- 0.35185 0.35588 0.35808 0.35888 0.36100 Eigenvalues --- 0.36919 0.37206 0.37580 0.39451 0.45949 Eigenvalues --- 0.48579 0.59542 0.61039 0.86796 0.89418 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053779 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83728 0.00000 0.00000 0.00001 0.00001 2.83729 R2 2.54209 0.00000 0.00000 0.00000 0.00000 2.54209 R3 2.05597 0.00000 0.00000 -0.00001 -0.00001 2.05596 R4 2.79696 0.00002 0.00000 0.00007 0.00007 2.79703 R5 2.54582 0.00000 0.00000 -0.00001 -0.00001 2.54581 R6 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R7 2.56309 0.00000 0.00000 0.00000 0.00000 2.56309 R8 2.29609 -0.00003 0.00000 -0.00005 -0.00005 2.29604 R9 2.71264 0.00000 0.00000 -0.00002 -0.00002 2.71262 R10 2.55491 0.00001 0.00000 0.00004 0.00004 2.55495 R11 2.28569 -0.00002 0.00000 -0.00002 -0.00002 2.28567 R12 2.71045 -0.00002 0.00000 -0.00008 -0.00008 2.71037 R13 2.06610 0.00000 0.00000 0.00002 0.00002 2.06612 R14 2.06616 0.00000 0.00000 -0.00001 -0.00001 2.06615 R15 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.06173 0.00000 0.00000 0.00001 0.00001 2.06174 R17 2.06624 0.00000 0.00000 0.00001 0.00001 2.06625 R18 2.06751 0.00000 0.00000 0.00001 0.00001 2.06752 R19 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R20 2.76386 0.00001 0.00000 0.00003 0.00003 2.76390 R21 2.05627 0.00000 0.00000 0.00000 0.00000 2.05626 A1 2.21857 0.00000 0.00000 -0.00003 -0.00003 2.21854 A2 1.98323 0.00001 0.00000 0.00003 0.00003 1.98326 A3 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 A4 2.16516 0.00000 0.00000 0.00002 0.00002 2.16518 A5 1.98372 0.00000 0.00000 0.00005 0.00005 1.98377 A6 2.13381 -0.00001 0.00000 -0.00007 -0.00007 2.13374 A7 1.97520 0.00000 0.00000 -0.00001 -0.00001 1.97519 A8 2.15552 0.00000 0.00000 0.00002 0.00002 2.15554 A9 2.15247 -0.00001 0.00000 -0.00001 -0.00001 2.15247 A10 2.00773 0.00000 0.00000 -0.00001 -0.00001 2.00772 A11 2.09237 0.00000 0.00000 0.00001 0.00001 2.09238 A12 2.10372 0.00000 0.00000 -0.00001 -0.00001 2.10371 A13 2.08656 0.00000 0.00000 0.00000 0.00000 2.08655 A14 2.11323 0.00000 0.00000 0.00002 0.00002 2.11326 A15 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A16 1.93049 0.00000 0.00000 0.00002 0.00002 1.93051 A17 1.84245 0.00000 0.00000 0.00003 0.00003 1.84247 A18 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A19 1.93058 0.00000 0.00000 -0.00006 -0.00006 1.93052 A20 1.93017 0.00000 0.00000 0.00002 0.00002 1.93019 A21 1.83642 0.00000 0.00000 0.00004 0.00004 1.83645 A22 1.93746 0.00000 0.00000 0.00004 0.00004 1.93750 A23 1.94795 0.00000 0.00000 0.00003 0.00003 1.94798 A24 1.91316 0.00000 0.00000 -0.00003 -0.00003 1.91312 A25 1.91242 0.00000 0.00000 -0.00003 -0.00003 1.91239 A26 1.91486 0.00000 0.00000 -0.00004 -0.00004 1.91482 A27 2.04260 0.00000 0.00000 0.00002 0.00002 2.04263 A28 2.23202 0.00000 0.00000 -0.00005 -0.00005 2.23197 A29 2.00854 0.00000 0.00000 0.00003 0.00003 2.00857 A30 2.19892 -0.00001 0.00000 -0.00010 -0.00010 2.19882 A31 2.05901 0.00000 0.00000 0.00006 0.00006 2.05908 A32 2.02438 0.00000 0.00000 0.00004 0.00004 2.02442 D1 1.28256 0.00000 0.00000 -0.00040 -0.00040 1.28216 D2 -1.89444 0.00000 0.00000 -0.00038 -0.00038 -1.89482 D3 -1.98312 0.00000 0.00000 -0.00055 -0.00055 -1.98366 D4 1.12306 0.00000 0.00000 -0.00052 -0.00052 1.12254 D5 3.09562 0.00000 0.00000 -0.00007 -0.00007 3.09555 D6 -0.05236 0.00000 0.00000 -0.00006 -0.00006 -0.05242 D7 0.08389 0.00000 0.00000 0.00008 0.00008 0.08398 D8 -3.06408 0.00000 0.00000 0.00009 0.00009 -3.06400 D9 0.02992 0.00000 0.00000 -0.00066 -0.00066 0.02926 D10 -3.11152 0.00000 0.00000 -0.00069 -0.00069 -3.11221 D11 3.13799 0.00000 0.00000 -0.00051 -0.00051 3.13748 D12 -0.00345 0.00000 0.00000 -0.00054 -0.00054 -0.00399 D13 3.14015 0.00000 0.00000 0.00007 0.00007 3.14022 D14 0.04528 0.00000 0.00000 0.00012 0.00012 0.04540 D15 0.03487 0.00000 0.00000 -0.00010 -0.00010 0.03477 D16 -3.06000 0.00000 0.00000 -0.00004 -0.00004 -3.06004 D17 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13039 D18 0.01106 0.00000 0.00000 0.00003 0.00003 0.01109 D19 -1.05412 0.00000 0.00000 -0.00099 -0.00099 -1.05511 D20 1.05183 0.00000 0.00000 -0.00098 -0.00098 1.05085 D21 3.14021 0.00000 0.00000 -0.00093 -0.00093 3.13927 D22 0.07124 0.00000 0.00000 0.00039 0.00039 0.07163 D23 -3.03529 0.00000 0.00000 0.00037 0.00037 -3.03492 D24 2.92513 0.00000 0.00000 -0.00029 -0.00029 2.92483 D25 -1.28984 0.00000 0.00000 -0.00029 -0.00029 -1.29014 D26 0.85231 0.00000 0.00000 -0.00030 -0.00030 0.85201 D27 0.53513 0.00000 0.00000 0.00070 0.00070 0.53583 D28 -2.65236 0.00000 0.00000 0.00064 0.00064 -2.65173 D29 -2.61274 0.00000 0.00000 0.00070 0.00070 -2.61204 D30 0.48295 0.00000 0.00000 0.00064 0.00064 0.48359 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:34:32 2018.