Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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_EXT_TS_BER NY_B3LYP_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -1.8069 -0.89079 0.23194 C 0.21561 -1.408 -0.08901 C 1.48232 -0.71803 0.2641 O 1.68961 0.3379 -0.60361 C -1.4204 0.35991 0.93726 O -1.29984 1.57956 0.30872 C 2.85821 1.16587 -0.35358 H 2.61406 1.8602 0.45795 H 3.7208 0.54496 -0.0865 H 3.00306 1.68239 -1.30694 C -1.2286 1.71099 -1.12572 H -1.28448 2.80104 -1.25568 H -0.25769 1.32749 -1.46799 H -2.07137 1.2178 -1.61465 C -1.71213 -1.23822 -1.14235 H -2.53213 -1.53728 -1.77244 C -0.34883 -1.28462 -1.38822 H 0.19683 -1.15851 -2.30846 H -2.51272 -1.46647 0.85319 H -0.00098 -2.2572 0.57052 O 2.26307 -0.9848 1.14418 O -1.29174 0.41771 2.14128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4207 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4219 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3823 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.2064 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4538 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3774 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.2123 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4422 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0992 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0986 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.092 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0765 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3861 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(5,1,15) 130.3298 calculate D2E/DX2 analytically ! ! A2 A(5,1,19) 109.7741 calculate D2E/DX2 analytically ! ! A3 A(15,1,19) 117.3929 calculate D2E/DX2 analytically ! ! A4 A(3,2,17) 121.0348 calculate D2E/DX2 analytically ! ! A5 A(3,2,20) 112.6551 calculate D2E/DX2 analytically ! ! A6 A(17,2,20) 122.5627 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.4853 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 128.5194 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 121.9923 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 116.5903 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 123.4418 calculate D2E/DX2 analytically ! ! A12 A(1,5,22) 122.6014 calculate D2E/DX2 analytically ! ! A13 A(6,5,22) 113.6863 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 122.6083 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 108.0102 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 110.6061 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 103.0301 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 110.7298 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 112.0745 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 112.0679 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 101.856 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 108.7674 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 111.4711 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.7487 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 110.8362 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.6381 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 125.6839 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 104.2048 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 129.5014 calculate D2E/DX2 analytically ! ! A30 A(2,17,15) 103.3722 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 126.1302 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 130.2264 calculate D2E/DX2 analytically ! ! D1 D(15,1,5,6) 22.5755 calculate D2E/DX2 analytically ! ! D2 D(15,1,5,22) -163.7785 calculate D2E/DX2 analytically ! ! D3 D(19,1,5,6) -138.6081 calculate D2E/DX2 analytically ! ! D4 D(19,1,5,22) 35.0379 calculate D2E/DX2 analytically ! ! D5 D(5,1,15,16) -122.3986 calculate D2E/DX2 analytically ! ! D6 D(5,1,15,17) 65.8659 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 37.6119 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -134.1236 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 21.3637 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,21) -158.0092 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) -179.9202 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,21) 0.707 calculate D2E/DX2 analytically ! ! D13 D(3,2,17,15) -142.5733 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) 31.9355 calculate D2E/DX2 analytically ! ! D15 D(20,2,17,15) 60.8462 calculate D2E/DX2 analytically ! ! D16 D(20,2,17,18) -124.645 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,7) 176.9479 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,7) -3.6307 calculate D2E/DX2 analytically ! ! D19 D(3,4,7,8) -79.6581 calculate D2E/DX2 analytically ! ! D20 D(3,4,7,9) 41.6662 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,10) 161.6005 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,11) -14.906 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,11) 170.9375 calculate D2E/DX2 analytically ! ! D24 D(5,6,11,12) 172.2715 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,13) -70.7502 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,14) 54.0341 calculate D2E/DX2 analytically ! ! D27 D(1,15,17,2) 18.7801 calculate D2E/DX2 analytically ! ! D28 D(1,15,17,18) -155.4099 calculate D2E/DX2 analytically ! ! D29 D(16,15,17,2) -152.5169 calculate D2E/DX2 analytically ! ! D30 D(16,15,17,18) 33.2931 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112123 0.000000 3 C 3.293909 1.485025 0.000000 4 O 3.799133 2.342149 1.382342 0.000000 5 C 1.486980 2.618259 3.168736 3.470868 0.000000 6 O 2.523021 3.373473 3.608510 3.363169 1.377365 7 C 5.131852 3.698393 2.413225 1.453844 4.541180 8 H 5.211895 4.090577 2.822348 2.073375 4.330984 9 H 5.719987 4.012535 2.594005 2.106184 5.245403 10 H 5.667904 4.336330 3.246972 2.006859 5.133456 11 C 2.991138 3.590067 3.896251 3.267097 2.473467 12 H 4.014412 4.618155 4.727441 3.916305 3.284280 13 H 3.195402 3.099761 3.195608 2.349134 2.841357 14 H 2.815312 3.801665 4.461592 3.992668 2.769826 15 C 1.420697 2.203298 3.528907 3.787640 2.638923 16 H 2.227431 3.225014 4.575419 4.765037 3.489661 17 C 2.214943 1.421882 2.530668 2.720928 3.043121 18 H 3.246577 2.233509 2.909393 2.715542 3.931379 19 H 1.102516 2.887032 4.107012 4.799752 2.129770 20 H 2.289769 1.096828 2.159424 3.312282 2.999751 21 O 4.172010 2.427336 1.206354 2.265648 3.926707 22 O 2.371311 3.252618 3.536824 4.053300 1.212254 6 7 8 9 10 6 O 0.000000 7 C 4.230744 0.000000 8 H 3.926786 1.095575 0.000000 9 H 5.141347 1.095863 1.803090 0.000000 10 H 4.597381 1.093924 1.815972 1.816141 0.000000 11 C 1.442203 4.194683 4.158878 5.190005 4.235637 12 H 1.984833 4.544165 4.361224 5.613347 4.431366 13 H 2.075164 3.313134 3.498561 4.283603 3.283960 14 H 2.103677 5.088589 5.163482 6.028033 5.104938 15 C 3.196165 5.223959 5.556707 5.814746 5.548879 16 H 3.945180 6.194831 6.557493 6.802742 6.420387 17 C 3.462306 4.166592 4.698609 4.647987 4.477164 18 H 4.072677 4.038221 4.754850 4.500815 4.116883 19 H 3.323528 6.101835 6.124279 6.617074 6.708603 20 H 4.059100 4.554809 4.878935 4.704831 5.298065 21 O 4.468590 2.687533 2.947557 2.445345 3.697225 22 O 2.169848 4.899608 4.491061 5.486779 5.651101 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098582 1.808507 0.000000 14 H 1.092039 1.804077 1.822903 0.000000 15 C 2.988626 4.063409 2.967205 2.526685 0.000000 16 H 3.559310 4.543641 3.670520 2.797796 1.076499 17 C 3.133141 4.193520 2.614925 3.046395 1.386063 18 H 3.415369 4.356677 2.663307 3.357521 2.238364 19 H 3.957432 4.916045 4.275426 3.672915 2.162230 20 H 4.486730 5.528840 4.131759 4.597506 2.626839 21 O 4.960993 5.716377 4.303993 5.590164 4.592892 22 O 3.514228 4.149649 3.863129 3.918537 3.701494 16 17 18 19 20 16 H 0.000000 17 C 2.231200 0.000000 18 H 2.806782 1.077269 0.000000 19 H 2.626649 3.120796 4.175229 0.000000 20 H 3.523416 2.214398 3.087848 2.648392 0.000000 21 O 5.639669 3.650339 4.027442 4.808833 2.659701 22 O 4.547275 4.030427 4.949799 2.588457 3.359829 21 22 21 O 0.000000 22 O 3.949420 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 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458979 0.7661374 0.7283572 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.414539978993 -1.683349688554 0.438308517473 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 -3.414539978993 -1.683349688554 0.438308517473 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 -3.414539978993 -1.683349688554 0.438308517473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.414539978993 -1.683349688554 0.438308517473 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.407448252714 -2.660736360615 -0.168210423233 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 0.407448252714 -2.660736360615 -0.168210423233 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 0.407448252714 -2.660736360615 -0.168210423233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.407448252714 -2.660736360615 -0.168210423233 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.801181192145 -1.356877946356 0.499066992098 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 2.801181192145 -1.356877946356 0.499066992098 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 2.801181192145 -1.356877946356 0.499066992098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.801181192145 -1.356877946356 0.499066992098 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.192906055855 0.638538727675 -1.140659711764 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 3.192906055855 0.638538727675 -1.140659711764 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 3.192906055855 0.638538727675 -1.140659711764 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.192906055855 0.638538727675 -1.140659711764 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.684163009532 0.680138434731 1.771158815163 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 -2.684163009532 0.680138434731 1.771158815163 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 -2.684163009532 0.680138434731 1.771158815163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.684163009532 0.680138434731 1.771158815163 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -2.456345469798 2.984937271592 0.583392241326 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 -2.456345469798 2.984937271592 0.583392241326 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 -2.456345469798 2.984937271592 0.583392241326 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -2.456345469798 2.984937271592 0.583392241326 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 5.401236042537 2.203166097348 -0.668175266211 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 5.401236042537 2.203166097348 -0.668175266211 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 5.401236042537 2.203166097348 -0.668175266211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 5.401236042537 2.203166097348 -0.668175266211 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 4.939855466095 3.515259586354 0.865392292684 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 4.939855466095 3.515259586354 0.865392292684 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 7.031296941779 1.029833452530 -0.163457762009 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 7.031296941779 1.029833452530 -0.163457762009 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 5.674966532086 3.179262591037 -2.469755123628 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 5.674966532086 3.179262591037 -2.469755123628 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 -2.321715741510 3.233294545193 -2.127295174374 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 -2.321715741510 3.233294545193 -2.127295174374 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 -2.321715741510 3.233294545193 -2.127295174374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 -2.321715741510 3.233294545193 -2.127295174374 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -2.427313891587 5.293188613609 -2.372882092878 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 -2.427313891587 5.293188613609 -2.372882092878 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -0.486961652550 2.508599917075 -2.774095517329 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 -0.486961652550 2.508599917075 -2.774095517329 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -3.914320119704 2.301304096964 -3.051238972526 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 -3.914320119704 2.301304096964 -3.051238972526 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -3.235446773043 -2.339895327113 -2.158736437773 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 -3.235446773043 -2.339895327113 -2.158736437773 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 -3.235446773043 -2.339895327113 -2.158736437773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -3.235446773043 -2.339895327113 -2.158736437773 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.785033470742 -2.905042684495 -3.349416969308 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 -4.785033470742 -2.905042684495 -3.349416969308 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 -0.659196353359 -2.427587750924 -2.623348284257 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 -0.659196353359 -2.427587750924 -2.623348284257 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 -0.659196353359 -2.427587750924 -2.623348284257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 -0.659196353359 -2.427587750924 -2.623348284257 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 0.371955358403 -2.189266702368 -4.362364978592 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 0.371955358403 -2.189266702368 -4.362364978592 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -4.748350123535 -2.771233062232 1.612291428898 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 -4.748350123535 -2.771233062232 1.612291428898 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.001849222435 -4.265482394455 1.078131991546 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 -0.001849222435 -4.265482394455 1.078131991546 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 4.276588711954 -1.860998115335 2.162186615759 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 4.276588711954 -1.860998115335 2.162186615759 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 4.276588711954 -1.860998115335 2.162186615759 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 4.276588711954 -1.860998115335 2.162186615759 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -2.441032748456 0.789355186533 4.046428763407 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 -2.441032748456 0.789355186533 4.046428763407 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 -2.441032748456 0.789355186533 4.046428763407 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -2.441032748456 0.789355186533 4.046428763407 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 732.7064552958 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= 1.10D-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) = -611.645551302 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0090 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=206084002. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.01D-14 1.45D-09 XBig12= 1.95D-01 1.18D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.01D-14 1.45D-09 XBig12= 5.38D-02 6.11D-02. 63 vectors produced by pass 2 Test12= 1.01D-14 1.45D-09 XBig12= 4.46D-04 4.60D-03. 63 vectors produced by pass 3 Test12= 1.01D-14 1.45D-09 XBig12= 1.68D-06 1.64D-04. 63 vectors produced by pass 4 Test12= 1.01D-14 1.45D-09 XBig12= 2.44D-09 5.48D-06. 56 vectors produced by pass 5 Test12= 1.01D-14 1.45D-09 XBig12= 2.58D-12 1.60D-07. 10 vectors produced by pass 6 Test12= 1.01D-14 1.45D-09 XBig12= 2.38D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 381 with 69 vectors. 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 -- -19.19654 -19.17896 -19.14740 -19.11655 -10.32219 Alpha occ. eigenvalues -- -10.31524 -10.24637 -10.24619 -10.24039 -10.23707 Alpha occ. eigenvalues -- -10.22114 -10.21877 -1.09999 -1.08161 -1.01899 Alpha occ. eigenvalues -- -0.99832 -0.87558 -0.76576 -0.72445 -0.70987 Alpha occ. eigenvalues -- -0.68328 -0.60341 -0.57251 -0.55177 -0.53480 Alpha occ. eigenvalues -- -0.50082 -0.49320 -0.48192 -0.46802 -0.46587 Alpha occ. eigenvalues -- -0.45557 -0.43134 -0.42464 -0.40872 -0.40796 Alpha occ. eigenvalues -- -0.40317 -0.38710 -0.36385 -0.34598 -0.30654 Alpha occ. eigenvalues -- -0.29698 -0.28821 -0.26959 -0.26602 -0.25377 Alpha virt. eigenvalues -- -0.08818 -0.02503 0.03315 0.06200 0.08986 Alpha virt. eigenvalues -- 0.10979 0.11362 0.12136 0.13046 0.14070 Alpha virt. eigenvalues -- 0.14753 0.15054 0.15588 0.16782 0.17469 Alpha virt. eigenvalues -- 0.20409 0.21159 0.23516 0.26619 0.27551 Alpha virt. eigenvalues -- 0.30823 0.31786 0.35344 0.39548 0.44670 Alpha virt. eigenvalues -- 0.46393 0.47712 0.49402 0.50095 0.50376 Alpha virt. eigenvalues -- 0.53115 0.54768 0.56107 0.57026 0.58194 Alpha virt. eigenvalues -- 0.60181 0.62313 0.63763 0.64341 0.66033 Alpha virt. eigenvalues -- 0.66471 0.69222 0.70721 0.74191 0.74980 Alpha virt. eigenvalues -- 0.76901 0.79348 0.81053 0.81634 0.82578 Alpha virt. eigenvalues -- 0.83211 0.84476 0.85154 0.85930 0.86914 Alpha virt. eigenvalues -- 0.88213 0.89697 0.91289 0.93846 0.95082 Alpha virt. eigenvalues -- 0.97198 0.98987 1.00259 1.01843 1.02678 Alpha virt. eigenvalues -- 1.05113 1.06411 1.07130 1.09136 1.10334 Alpha virt. eigenvalues -- 1.12650 1.14239 1.19126 1.19824 1.25502 Alpha virt. eigenvalues -- 1.26940 1.28675 1.36237 1.38127 1.38552 Alpha virt. eigenvalues -- 1.41717 1.44237 1.48322 1.52380 1.55694 Alpha virt. eigenvalues -- 1.55915 1.58138 1.60311 1.65596 1.68406 Alpha virt. eigenvalues -- 1.71478 1.73033 1.74464 1.78332 1.80180 Alpha virt. eigenvalues -- 1.80855 1.82560 1.84994 1.87588 1.88348 Alpha virt. eigenvalues -- 1.92832 1.95002 1.97304 1.98733 1.99609 Alpha virt. eigenvalues -- 2.01389 2.02698 2.05316 2.06969 2.09737 Alpha virt. eigenvalues -- 2.10431 2.11720 2.13251 2.14616 2.17122 Alpha virt. eigenvalues -- 2.18673 2.23892 2.26506 2.27774 2.28386 Alpha virt. eigenvalues -- 2.31577 2.32310 2.37625 2.41043 2.47474 Alpha virt. eigenvalues -- 2.50625 2.53352 2.56991 2.59633 2.63030 Alpha virt. eigenvalues -- 2.66009 2.67967 2.70073 2.73188 2.74065 Alpha virt. eigenvalues -- 2.81805 2.87042 2.95767 2.97485 3.05572 Alpha virt. eigenvalues -- 3.08013 3.13256 3.15575 3.95722 4.01921 Alpha virt. eigenvalues -- 4.11156 4.16105 4.22829 4.25246 4.27203 Alpha virt. eigenvalues -- 4.36137 4.36505 4.45910 4.62854 4.69195 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19654 -19.17896 -19.14740 -19.11655 -10.32219 1 1 C 1S 0.00000 0.00002 -0.00002 0.00006 0.00006 2 2S 0.00004 0.00014 -0.00013 0.00030 0.00028 3 2PX -0.00003 0.00001 -0.00002 0.00008 0.00008 4 2PY 0.00001 -0.00001 -0.00002 0.00000 0.00003 5 2PZ 0.00001 0.00003 0.00003 -0.00004 -0.00004 6 3S -0.00063 -0.00143 0.00082 -0.00227 -0.00152 7 3PX -0.00012 -0.00036 0.00048 -0.00071 -0.00131 8 3PY 0.00000 -0.00075 0.00013 -0.00083 -0.00050 9 3PZ 0.00022 -0.00119 -0.00078 0.00121 0.00100 10 4XX -0.00003 0.00002 0.00000 0.00013 -0.00003 11 4YY 0.00000 -0.00002 -0.00003 0.00005 0.00005 12 4ZZ -0.00003 -0.00001 -0.00003 0.00000 0.00004 13 4XY 0.00000 -0.00004 0.00000 0.00000 -0.00006 14 4XZ 0.00001 -0.00001 -0.00003 0.00000 0.00001 15 4YZ -0.00001 -0.00004 0.00001 -0.00003 -0.00005 16 2 C 1S -0.00001 0.00000 0.00003 -0.00002 0.00158 17 2S 0.00003 -0.00001 0.00017 -0.00012 -0.00033 18 2PX 0.00005 0.00000 -0.00005 -0.00002 -0.00018 19 2PY 0.00002 -0.00002 0.00006 0.00002 -0.00013 20 2PZ 0.00001 0.00002 -0.00005 -0.00004 0.00002 21 3S 0.00175 -0.00008 -0.00218 0.00063 0.00680 22 3PX -0.00037 -0.00008 0.00043 -0.00033 0.00177 23 3PY 0.00054 0.00008 -0.00134 -0.00015 0.00227 24 3PZ -0.00120 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0.00003 65 2PZ -0.00001 -0.00012 0.00000 -0.00008 0.00006 66 3S 0.00029 -0.00137 0.00005 -0.00332 0.00272 67 3PX 0.00006 -0.00062 -0.00010 -0.00055 0.00104 68 3PY -0.00011 -0.00325 -0.00029 -0.00044 0.00082 69 3PZ 0.00014 0.00018 0.00064 -0.00490 -0.00024 70 4XX 0.00000 -0.00001 0.00000 -0.00005 -0.00020 71 4YY 0.00000 0.00018 -0.00002 0.00004 0.00002 72 4ZZ 0.00001 -0.00003 0.00001 -0.00098 0.00000 73 4XY 0.00001 0.00003 0.00001 -0.00001 0.00004 74 4XZ 0.00000 -0.00001 -0.00001 -0.00012 0.00006 75 4YZ 0.00000 -0.00002 0.00001 -0.00006 -0.00001 76 6 O 1S -0.00002 0.99266 0.00000 0.00004 0.00006 77 2S -0.00006 0.02557 -0.00006 0.00007 0.00028 78 2PX 0.00002 -0.00007 0.00001 -0.00001 0.00002 79 2PY -0.00001 -0.00069 0.00000 0.00000 -0.00001 80 2PZ 0.00001 -0.00059 0.00000 -0.00005 0.00003 81 3S 0.00026 0.01433 0.00041 -0.00018 -0.00179 82 3PX -0.00006 0.00002 -0.00002 0.00012 -0.00019 83 3PY 0.00004 -0.00075 -0.00013 0.00034 0.00059 84 3PZ -0.00010 0.00054 -0.00001 0.00030 -0.00041 85 4XX -0.00002 -0.00833 -0.00002 0.00004 0.00015 86 4YY -0.00004 -0.00837 -0.00001 -0.00005 0.00008 87 4ZZ -0.00001 -0.00848 -0.00002 -0.00009 0.00016 88 4XY 0.00000 -0.00002 0.00000 -0.00002 0.00004 89 4XZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 90 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00006 91 7 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00003 92 2S 0.00012 0.00000 0.00002 0.00001 -0.00012 93 2PX -0.00032 0.00000 0.00004 0.00000 -0.00010 94 2PY -0.00021 0.00000 0.00001 0.00000 -0.00005 95 2PZ -0.00011 0.00000 0.00008 0.00000 -0.00004 96 3S -0.00162 0.00000 -0.00017 -0.00006 0.00058 97 3PX 0.00068 0.00001 0.00022 0.00001 -0.00008 98 3PY 0.00036 0.00001 0.00002 0.00002 -0.00039 99 3PZ 0.00029 0.00000 -0.00012 -0.00001 0.00015 100 4XX 0.00034 0.00000 -0.00006 0.00000 0.00008 101 4YY 0.00019 0.00000 0.00000 0.00000 0.00010 102 4ZZ 0.00004 0.00000 0.00001 0.00000 -0.00005 103 4XY 0.00025 0.00000 -0.00003 0.00000 0.00010 104 4XZ 0.00009 0.00000 -0.00004 0.00000 -0.00002 105 4YZ 0.00006 0.00000 -0.00003 0.00000 0.00001 106 8 H 1S 0.00008 0.00000 0.00003 0.00000 -0.00006 107 2S 0.00001 -0.00002 0.00015 0.00002 0.00003 108 9 H 1S 0.00007 0.00000 0.00009 0.00000 -0.00011 109 2S 0.00001 0.00000 -0.00020 0.00000 -0.00022 110 10 H 1S 0.00010 0.00000 -0.00001 0.00000 0.00003 111 2S 0.00012 0.00000 -0.00008 -0.00001 0.00000 112 11 C 1S -0.00003 0.00002 0.00000 0.00004 -0.00003 113 2S -0.00012 0.00017 0.00001 0.00016 -0.00005 114 2PX 0.00001 -0.00002 0.00001 -0.00001 -0.00002 115 2PY 0.00000 0.00001 0.00000 -0.00005 0.00000 116 2PZ 0.00004 0.00042 -0.00001 0.00008 -0.00001 117 3S 0.00090 -0.00161 -0.00009 -0.00058 0.00035 118 3PX 0.00032 0.00000 -0.00003 0.00001 0.00028 119 3PY -0.00018 -0.00001 0.00001 0.00047 -0.00008 120 3PZ -0.00038 -0.00089 -0.00001 -0.00024 -0.00004 121 4XX -0.00001 0.00003 0.00000 0.00006 -0.00001 122 4YY -0.00003 0.00004 0.00001 0.00005 -0.00004 123 4ZZ -0.00009 0.00046 0.00000 0.00009 -0.00004 124 4XY -0.00001 0.00001 0.00000 -0.00002 0.00000 125 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 126 4YZ 0.00001 -0.00001 0.00000 0.00005 -0.00002 127 12 H 1S -0.00004 0.00010 0.00000 -0.00001 -0.00001 128 2S 0.00000 0.00004 0.00001 -0.00019 -0.00003 129 13 H 1S 0.00014 0.00010 0.00000 0.00005 0.00004 130 2S -0.00118 0.00000 0.00006 0.00010 -0.00051 131 14 H 1S -0.00005 0.00008 0.00000 0.00008 -0.00003 132 2S -0.00013 -0.00002 0.00000 0.00004 0.00010 133 15 C 1S -0.00001 0.00000 0.00000 0.00001 -0.00004 134 2S -0.00003 -0.00002 0.00003 0.00001 -0.00017 135 2PX -0.00001 -0.00002 -0.00004 0.00001 0.00003 136 2PY -0.00003 -0.00002 -0.00003 0.00003 0.00004 137 2PZ -0.00002 -0.00001 -0.00002 0.00011 0.00003 138 3S 0.00058 -0.00049 -0.00133 0.00114 0.00269 139 3PX 0.00029 0.00027 -0.00032 0.00013 0.00132 140 3PY 0.00023 0.00013 -0.00007 0.00024 0.00016 141 3PZ 0.00054 -0.00024 -0.00029 0.00040 0.00055 142 4XX -0.00004 -0.00001 -0.00002 0.00005 0.00004 143 4YY -0.00002 0.00002 -0.00001 0.00003 -0.00005 144 4ZZ -0.00001 -0.00002 0.00000 0.00006 -0.00002 145 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00003 146 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 147 4YZ 0.00002 0.00002 -0.00002 0.00003 0.00003 148 16 H 1S 0.00004 0.00004 0.00002 -0.00003 0.00001 149 2S 0.00020 0.00008 -0.00002 0.00007 0.00028 150 17 C 1S 0.00003 -0.00001 0.00001 0.00000 -0.00006 151 2S 0.00013 -0.00003 0.00004 0.00001 -0.00017 152 2PX 0.00003 0.00000 0.00007 0.00001 -0.00012 153 2PY 0.00006 -0.00001 0.00001 0.00001 -0.00004 154 2PZ 0.00000 -0.00002 0.00009 0.00004 -0.00011 155 3S -0.00169 -0.00009 0.00154 -0.00019 -0.00190 156 3PX -0.00027 0.00005 -0.00047 0.00018 0.00120 157 3PY -0.00013 0.00000 -0.00003 0.00002 0.00001 158 3PZ -0.00110 0.00007 0.00077 -0.00022 -0.00057 159 4XX 0.00006 -0.00002 0.00004 0.00000 -0.00011 160 4YY 0.00008 -0.00002 0.00002 0.00001 -0.00006 161 4ZZ -0.00004 -0.00002 0.00006 0.00002 0.00001 162 4XY -0.00001 0.00000 -0.00004 0.00000 0.00008 163 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00004 164 4YZ 0.00000 0.00001 0.00001 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0.73368 33 2PX 0.70203 34 2PY 0.60458 35 2PZ 0.62950 36 3S 0.27867 37 3PX 0.10910 38 3PY 0.13762 39 3PZ 0.10312 40 4XX 0.00657 41 4YY -0.00612 42 4ZZ 0.00315 43 4XY 0.01939 44 4XZ 0.02102 45 4YZ 0.02977 46 4 O 1S 1.99228 47 2S 0.89975 48 2PX 0.96557 49 2PY 0.91960 50 2PZ 1.02215 51 3S 0.99807 52 3PX 0.55563 53 3PY 0.49576 54 3PZ 0.61728 55 4XX -0.00095 56 4YY 0.00398 57 4ZZ -0.00784 58 4XY 0.00510 59 4XZ 0.00429 60 4YZ 0.00736 61 5 C 1S 1.99217 62 2S 0.72781 63 2PX 0.53314 64 2PY 0.66226 65 2PZ 0.73560 66 3S 0.29041 67 3PX 0.27069 68 3PY 0.08613 69 3PZ 0.01607 70 4XX -0.02811 71 4YY 0.00442 72 4ZZ 0.01236 73 4XY 0.01220 74 4XZ 0.02303 75 4YZ 0.04958 76 6 O 1S 1.99230 77 2S 0.90342 78 2PX 1.08899 79 2PY 0.94243 80 2PZ 0.87426 81 3S 0.99778 82 3PX 0.68161 83 3PY 0.52663 84 3PZ 0.42743 85 4XX -0.01399 86 4YY 0.00178 87 4ZZ 0.00985 88 4XY 0.00388 89 4XZ 0.00338 90 4YZ 0.00582 91 7 C 1S 1.99182 92 2S 0.69320 93 2PX 0.62213 94 2PY 0.67694 95 2PZ 0.75955 96 3S 0.59261 97 3PX 0.22658 98 3PY 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4XX 0.00095 160 4YY -0.02381 161 4ZZ 0.01112 162 4XY 0.00535 163 4XZ 0.01540 164 4YZ 0.00344 165 18 H 1S 0.52944 166 2S 0.31118 167 19 H 1S 0.52236 168 2S 0.30019 169 20 H 1S 0.51680 170 2S 0.27123 171 21 O 1S 1.99241 172 2S 0.90487 173 2PX 0.96111 174 2PY 1.00548 175 2PZ 0.90711 176 3S 1.04681 177 3PX 0.53305 178 3PY 0.62075 179 3PZ 0.49552 180 4XX -0.00741 181 4YY -0.01232 182 4ZZ -0.00413 183 4XY 0.00454 184 4XZ 0.00808 185 4YZ 0.00478 186 22 O 1S 1.99246 187 2S 0.90297 188 2PX 0.86462 189 2PY 1.09564 190 2PZ 0.91691 191 3S 1.04300 192 3PX 0.56422 193 3PY 0.66517 194 3PZ 0.42526 195 4XX -0.01006 196 4YY -0.01463 197 4ZZ -0.00001 198 4XY 0.00027 199 4XZ 0.01032 200 4YZ 0.00671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379108 0.127971 -0.002877 -0.000436 0.318255 -0.085783 2 C 0.127971 5.310536 0.343595 -0.104326 -0.012022 -0.001454 3 C -0.002877 0.343595 4.333589 0.244558 0.001995 0.000854 4 O -0.000436 -0.104326 0.244558 8.296288 0.002238 -0.000043 5 C 0.318255 -0.012022 0.001995 0.002238 4.338954 0.268817 6 O -0.085783 -0.001454 0.000854 -0.000043 0.268817 8.256597 7 C -0.000010 0.007737 -0.018654 0.199644 -0.000075 -0.000077 8 H 0.000016 -0.000401 -0.002604 -0.032384 -0.000043 0.000177 9 H -0.000002 0.000236 -0.006977 -0.028888 0.000009 0.000000 10 H -0.000002 -0.000066 0.004188 -0.034192 -0.000001 -0.000007 11 C -0.002182 -0.000351 -0.000287 -0.007116 -0.011332 0.197926 12 H -0.000197 0.000018 -0.000029 0.000057 0.002406 -0.035479 13 H 0.001131 -0.002071 0.000072 0.015325 -0.003409 -0.035093 14 H 0.002471 -0.000212 0.000042 0.000208 -0.007484 -0.030590 15 C 0.368582 -0.087670 0.006580 -0.000204 -0.013783 -0.000230 16 H -0.036240 0.007738 -0.000155 -0.000009 0.000800 -0.000011 17 C -0.105572 0.411795 -0.044551 0.008335 -0.020014 0.002240 18 H 0.010609 -0.047481 -0.001535 0.003204 0.000165 0.000007 19 H 0.341656 0.001777 -0.000158 -0.000003 -0.034035 0.002488 20 H -0.017022 0.364696 -0.035776 0.003343 -0.004510 0.000143 21 O -0.000013 -0.056183 0.541798 -0.087542 -0.000342 0.000018 22 O -0.074547 -0.008336 0.000559 -0.000042 0.561166 -0.094910 7 8 9 10 11 12 1 C -0.000010 0.000016 -0.000002 -0.000002 -0.002182 -0.000197 2 C 0.007737 -0.000401 0.000236 -0.000066 -0.000351 0.000018 3 C -0.018654 -0.002604 -0.006977 0.004188 -0.000287 -0.000029 4 O 0.199644 -0.032384 -0.028888 -0.034192 -0.007116 0.000057 5 C -0.000075 -0.000043 0.000009 -0.000001 -0.011332 0.002406 6 O -0.000077 0.000177 0.000000 -0.000007 0.197926 -0.035479 7 C 4.908219 0.379345 0.366817 0.377567 0.000433 -0.000011 8 H 0.379345 0.534550 -0.032932 -0.030761 -0.000048 0.000003 9 H 0.366817 -0.032932 0.533075 -0.027552 -0.000015 0.000000 10 H 0.377567 -0.030761 -0.027552 0.546624 0.000083 -0.000001 11 C 0.000433 -0.000048 -0.000015 0.000083 4.966791 0.374620 12 H -0.000011 0.000003 0.000000 -0.000001 0.374620 0.552578 13 H -0.000719 -0.000064 0.000095 -0.000044 0.363303 -0.029888 14 H -0.000007 0.000001 0.000000 0.000000 0.357274 -0.029186 15 C 0.000015 -0.000001 0.000000 0.000002 -0.006888 0.000691 16 H 0.000000 0.000000 0.000000 0.000000 -0.000224 -0.000003 17 C -0.000528 0.000082 -0.000061 -0.000096 -0.005356 0.000729 18 H -0.000082 0.000011 -0.000003 -0.000024 -0.000114 -0.000007 19 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000021 20 H -0.000171 0.000000 -0.000003 0.000003 -0.000004 0.000003 21 O 0.001182 0.001830 0.012860 0.000616 -0.000016 0.000000 22 O -0.000005 0.000000 0.000000 0.000000 0.004342 -0.000128 13 14 15 16 17 18 1 C 0.001131 0.002471 0.368582 -0.036240 -0.105572 0.010609 2 C -0.002071 -0.000212 -0.087670 0.007738 0.411795 -0.047481 3 C 0.000072 0.000042 0.006580 -0.000155 -0.044551 -0.001535 4 O 0.015325 0.000208 -0.000204 -0.000009 0.008335 0.003204 5 C -0.003409 -0.007484 -0.013783 0.000800 -0.020014 0.000165 6 O -0.035093 -0.030590 -0.000230 -0.000011 0.002240 0.000007 7 C -0.000719 -0.000007 0.000015 0.000000 -0.000528 -0.000082 8 H -0.000064 0.000001 -0.000001 0.000000 0.000082 0.000011 9 H 0.000095 0.000000 0.000000 0.000000 -0.000061 -0.000003 10 H -0.000044 0.000000 0.000002 0.000000 -0.000096 -0.000024 11 C 0.363303 0.357274 -0.006888 -0.000224 -0.005356 -0.000114 12 H -0.029888 -0.029186 0.000691 -0.000003 0.000729 -0.000007 13 H 0.547559 -0.037733 -0.004348 -0.000007 0.001903 0.000930 14 H -0.037733 0.587930 0.009420 0.000466 -0.002553 -0.000282 15 C -0.004348 0.009420 5.082203 0.349088 0.532915 -0.044243 16 H -0.000007 0.000466 0.349088 0.558834 -0.034089 0.000046 17 C 0.001903 -0.002553 0.532915 -0.034089 4.977080 0.363087 18 H 0.000930 -0.000282 -0.044243 0.000046 0.363087 0.554997 19 H -0.000057 -0.000026 -0.051126 0.000020 0.007955 -0.000231 20 H -0.000023 0.000005 -0.019068 -0.000136 -0.023883 0.001477 21 O 0.000056 0.000000 -0.000191 0.000001 0.003316 0.000090 22 O 0.000028 -0.000149 0.004071 -0.000036 0.000680 -0.000007 19 20 21 22 1 C 0.341656 -0.017022 -0.000013 -0.074547 2 C 0.001777 0.364696 -0.056183 -0.008336 3 C -0.000158 -0.035776 0.541798 0.000559 4 O -0.000003 0.003343 -0.087542 -0.000042 5 C -0.034035 -0.004510 -0.000342 0.561166 6 O 0.002488 0.000143 0.000018 -0.094910 7 C 0.000000 -0.000171 0.001182 -0.000005 8 H 0.000000 0.000000 0.001830 0.000000 9 H 0.000000 -0.000003 0.012860 0.000000 10 H 0.000000 0.000003 0.000616 0.000000 11 C -0.000007 -0.000004 -0.000016 0.004342 12 H 0.000021 0.000003 0.000000 -0.000128 13 H -0.000057 -0.000023 0.000056 0.000028 14 H -0.000026 0.000005 0.000000 -0.000149 15 C -0.051126 -0.019068 -0.000191 0.004071 16 H 0.000020 -0.000136 0.000001 -0.000036 17 C 0.007955 -0.023883 0.003316 0.000680 18 H -0.000231 0.001477 0.000090 -0.000007 19 H 0.551270 0.002406 0.000008 0.000595 20 H 0.002406 0.512610 0.002969 0.000973 21 O 0.000008 0.002969 8.040235 -0.000040 22 O 0.000595 0.000973 -0.000040 8.068636 Mulliken charges: 1 1 C -0.224915 2 C -0.255527 3 C 0.635776 4 O -0.478016 5 C 0.612243 6 O -0.445592 7 C -0.220620 8 H 0.183223 9 H 0.183343 10 H 0.163662 11 C -0.230833 12 H 0.163804 13 H 0.183055 14 H 0.150406 15 C -0.125814 16 H 0.153919 17 C -0.073415 18 H 0.159386 19 H 0.177447 20 H 0.211968 21 O -0.460652 22 O -0.462850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047467 2 C -0.043558 3 C 0.635776 4 O -0.478016 5 C 0.612243 6 O -0.445592 7 C 0.309608 11 C 0.266432 15 C 0.028105 17 C 0.085971 21 O -0.460652 22 O -0.462850 APT charges: 1 1 C -0.646691 2 C -0.671854 3 C -0.251888 4 O -0.285644 5 C -0.184180 6 O -0.210761 7 C -1.177659 8 H 0.330801 9 H 0.584968 10 H 0.532950 11 C -0.977934 12 H 0.615946 13 H 0.165049 14 H 0.424844 15 C -0.491182 16 H 0.689366 17 C -0.378998 18 H 0.474701 19 H 0.610172 20 H 0.545944 21 O 0.243597 22 O 0.058453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036520 2 C -0.125910 3 C -0.251888 4 O -0.285644 5 C -0.184180 6 O -0.210761 7 C 0.271060 11 C 0.227905 15 C 0.198184 17 C 0.095704 21 O 0.243597 22 O 0.058453 Electronic spatial extent (au): = 1892.6192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6013 Y= -0.5373 Z= -5.5172 Tot= 5.5759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7337 YY= -66.3167 ZZ= -75.8453 XY= 8.5079 XZ= 1.0248 YZ= -2.2804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8982 YY= 2.3152 ZZ= -7.2134 XY= 8.5079 XZ= 1.0248 YZ= -2.2804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4599 YYY= 11.0810 ZZZ= -18.6538 XYY= 2.7094 XXY= 11.0954 XXZ= -15.5149 XZZ= 4.2512 YZZ= 0.9011 YYZ= -3.0754 XYZ= 8.4039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.2944 YYYY= -619.9740 ZZZZ= -547.0213 XXXY= 49.2376 XXXZ= -25.7602 YYYX= -2.1819 YYYZ= -22.3672 ZZZX= 13.3724 ZZZY= -1.9940 XXYY= -298.8764 XXZZ= -304.7153 YYZZ= -188.3193 XXYZ= 3.6697 YYXZ= -1.6629 ZZXY= 11.1396 N-N= 7.327064552958D+02 E-N=-2.894341267131D+03 KE= 6.062061369477D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196535 29.024543 2 O -19.178962 29.024767 3 O -19.147398 29.025450 4 O -19.116548 29.026237 5 O -10.322189 15.887146 6 O -10.315235 15.888622 7 O -10.246369 15.884677 8 O -10.246191 15.885656 9 O -10.240388 15.885366 10 O -10.237067 15.884639 11 O -10.221143 15.880020 12 O -10.218768 15.882464 13 O -1.099988 2.477132 14 O -1.081613 2.484847 15 O -1.018992 2.812666 16 O -0.998317 2.742647 17 O -0.875579 1.503769 18 O -0.765755 1.643555 19 O -0.724451 1.726773 20 O -0.709871 1.644949 21 O -0.683278 1.576264 22 O -0.603415 1.615407 23 O -0.572513 1.640847 24 O -0.551773 1.664710 25 O -0.534797 1.262160 26 O -0.500823 1.410419 27 O -0.493200 1.465322 28 O -0.481917 1.333121 29 O -0.468020 1.811309 30 O -0.465867 1.735579 31 O -0.455567 1.586727 32 O -0.431341 1.441533 33 O -0.424636 1.480657 34 O -0.408725 1.566743 35 O -0.407957 1.442879 36 O -0.403169 1.776775 37 O -0.387096 1.637164 38 O -0.363852 2.075104 39 O -0.345980 2.052824 40 O -0.306538 2.274182 41 O -0.296976 2.032794 42 O -0.288211 2.039938 43 O -0.269593 2.185533 44 O -0.266022 1.790339 45 O -0.253773 1.988811 46 V -0.088181 1.722670 47 V -0.025032 1.544620 48 V 0.033151 1.941223 49 V 0.061996 2.037432 50 V 0.089863 1.354702 51 V 0.109795 1.427339 52 V 0.113617 1.204723 53 V 0.121363 1.652801 54 V 0.130464 1.161322 55 V 0.140699 1.523631 56 V 0.147529 1.284936 57 V 0.150541 1.114347 58 V 0.155883 1.190004 59 V 0.167816 1.126744 60 V 0.174685 1.279533 61 V 0.204085 1.361219 62 V 0.211593 1.729753 63 V 0.235160 2.305613 64 V 0.266187 2.648421 65 V 0.275512 1.666601 66 V 0.308225 2.269731 67 V 0.317860 1.640277 68 V 0.353445 2.007002 69 V 0.395485 2.275684 70 V 0.446703 2.038525 71 V 0.463931 2.174231 72 V 0.477122 2.135396 73 V 0.494015 1.885153 74 V 0.500951 2.134070 75 V 0.503763 1.968872 76 V 0.531146 2.042129 77 V 0.547682 1.966793 78 V 0.561068 2.037291 79 V 0.570264 2.091711 80 V 0.581944 2.066694 81 V 0.601812 2.114425 82 V 0.623129 2.104908 83 V 0.637627 2.503088 84 V 0.643412 2.476146 85 V 0.660331 3.068568 86 V 0.664714 2.355205 87 V 0.692217 2.675028 88 V 0.707210 2.633658 89 V 0.741906 2.585875 90 V 0.749801 2.374191 91 V 0.769012 2.382562 92 V 0.793485 2.534091 93 V 0.810529 2.618802 94 V 0.816345 2.707915 95 V 0.825781 2.684393 96 V 0.832109 2.751366 97 V 0.844759 2.576981 98 V 0.851541 2.590501 99 V 0.859301 2.543323 100 V 0.869137 2.628770 101 V 0.882125 2.551933 102 V 0.896972 2.617716 103 V 0.912891 2.648003 104 V 0.938460 2.615779 105 V 0.950815 2.896191 106 V 0.971981 2.617192 107 V 0.989866 2.749182 108 V 1.002590 2.690661 109 V 1.018432 3.082256 110 V 1.026785 2.759295 111 V 1.051132 2.675050 112 V 1.064112 2.847657 113 V 1.071297 2.834027 114 V 1.091356 2.670700 115 V 1.103337 2.713712 116 V 1.126495 2.937040 117 V 1.142385 2.778935 118 V 1.191263 2.825341 119 V 1.198241 2.694800 120 V 1.255016 2.571948 121 V 1.269396 2.773416 122 V 1.286746 2.726770 123 V 1.362374 2.959990 124 V 1.381269 2.583212 125 V 1.385519 2.633002 126 V 1.417172 2.636521 127 V 1.442371 2.659988 128 V 1.483222 2.695596 129 V 1.523796 2.741279 130 V 1.556939 2.858172 131 V 1.559150 2.857889 132 V 1.581382 2.947186 133 V 1.603109 2.913869 134 V 1.655957 2.962288 135 V 1.684063 3.032156 136 V 1.714781 3.012748 137 V 1.730334 3.183318 138 V 1.744641 3.201838 139 V 1.783321 3.055878 140 V 1.801798 3.119989 141 V 1.808550 2.966131 142 V 1.825598 3.057035 143 V 1.849943 3.156154 144 V 1.875881 3.252746 145 V 1.883478 3.169938 146 V 1.928318 3.380745 147 V 1.950020 3.361214 148 V 1.973040 3.444242 149 V 1.987335 3.515302 150 V 1.996093 3.531803 151 V 2.013888 3.574232 152 V 2.026982 3.690315 153 V 2.053160 3.491521 154 V 2.069691 3.549227 155 V 2.097369 3.580942 156 V 2.104308 3.550096 157 V 2.117202 3.514450 158 V 2.132511 3.493229 159 V 2.146162 3.504136 160 V 2.171216 3.655522 161 V 2.186727 3.590085 162 V 2.238918 3.571154 163 V 2.265064 3.656897 164 V 2.277738 3.642840 165 V 2.283862 3.651763 166 V 2.315775 3.848664 167 V 2.323103 3.733108 168 V 2.376249 3.828965 169 V 2.410433 3.930625 170 V 2.474743 3.819123 171 V 2.506250 3.944606 172 V 2.533523 4.049451 173 V 2.569913 4.241724 174 V 2.596325 4.313087 175 V 2.630303 3.991228 176 V 2.660090 4.211158 177 V 2.679671 4.399964 178 V 2.700729 4.345555 179 V 2.731882 4.622411 180 V 2.740649 4.717217 181 V 2.818047 4.642420 182 V 2.870419 4.630999 183 V 2.957674 4.913894 184 V 2.974850 4.946037 185 V 3.055723 5.151306 186 V 3.080127 5.047120 187 V 3.132560 4.849967 188 V 3.155752 4.884558 189 V 3.957217 10.525105 190 V 4.019206 10.670415 191 V 4.111557 10.500475 192 V 4.161049 10.475938 193 V 4.228290 10.221919 194 V 4.252459 10.361152 195 V 4.272028 10.529376 196 V 4.361369 10.679035 197 V 4.365047 10.623663 198 V 4.459103 10.921181 199 V 4.628545 10.909867 200 V 4.691949 11.235870 Total kinetic energy from orbitals= 6.062061369477D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 183.231 -4.922 119.419 3.428 -3.744 167.791 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009453321 -0.009015785 0.009833676 2 6 0.008397495 -0.003036706 0.012885747 3 6 0.010785067 0.019215445 -0.013354582 4 8 0.000938532 -0.006814554 0.007355965 5 6 0.004442458 0.030678464 0.010939462 6 8 -0.000326055 -0.017910608 -0.012098933 7 6 -0.010078757 -0.008426001 -0.003706620 8 1 0.003605023 0.000236067 -0.001714960 9 1 -0.002168919 0.002545940 -0.000700851 10 1 0.003431110 0.002141993 0.004629931 11 6 0.003971666 0.011727984 0.012100089 12 1 -0.000138315 -0.004743588 -0.005682515 13 1 -0.007154518 0.002572165 -0.003442341 14 1 0.001320873 0.000634929 -0.002896772 15 6 0.022275188 -0.002140484 -0.008982982 16 1 -0.006603997 -0.001116399 -0.004795495 17 6 -0.025049410 -0.002956752 0.000733751 18 1 0.003438368 -0.001994379 -0.005605968 19 1 0.002452993 0.005946537 0.001126586 20 1 0.002215788 0.004178878 -0.008000915 21 8 -0.001857766 -0.006826643 0.008780735 22 8 -0.004443502 -0.014896504 0.002596991 ------------------------------------------------------------------- Cartesian Forces: Max 0.030678464 RMS 0.009003969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021476749 RMS 0.006634789 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17729 0.00055 0.00067 0.00364 0.01104 Eigenvalues --- 0.01493 0.01807 0.01983 0.02484 0.02751 Eigenvalues --- 0.02831 0.05977 0.06794 0.07054 0.08467 Eigenvalues --- 0.08505 0.08636 0.08974 0.10171 0.10525 Eigenvalues --- 0.11094 0.12340 0.12806 0.13222 0.13448 Eigenvalues --- 0.15253 0.17872 0.18602 0.18700 0.18937 Eigenvalues --- 0.19411 0.20053 0.20778 0.21575 0.24148 Eigenvalues --- 0.24272 0.25411 0.28797 0.29600 0.32676 Eigenvalues --- 0.33052 0.33225 0.33383 0.33934 0.34122 Eigenvalues --- 0.34250 0.34360 0.35809 0.35935 0.38000 Eigenvalues --- 0.38466 0.39767 0.40587 0.41122 0.43288 Eigenvalues --- 0.53873 0.57136 0.77734 0.88399 0.90604 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38398 0.37884 -0.29892 -0.29743 -0.25045 D16 A27 D13 D8 A31 1 -0.24328 -0.20241 -0.20091 -0.19978 -0.19023 RFO step: Lambda0=1.919244730D-04 Lambda=-1.34069011D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08672006 RMS(Int)= 0.00221157 Iteration 2 RMS(Cart)= 0.00384378 RMS(Int)= 0.00025211 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00025206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80999 0.00690 0.00000 0.02861 0.02861 2.83859 R2 2.68473 0.01392 0.00000 0.03333 0.03333 2.71806 R3 2.08345 -0.00404 0.00000 -0.01488 -0.01488 2.06857 R4 2.80629 0.00524 0.00000 0.00399 0.00399 2.81028 R5 2.68697 0.01142 0.00000 0.03057 0.03057 2.71754 R6 2.07270 -0.00848 0.00000 -0.02412 -0.02412 2.04858 R7 2.61225 -0.01220 0.00000 -0.04933 -0.04933 2.56292 R8 2.27968 0.00671 0.00000 0.01237 0.01237 2.29205 R9 2.74737 -0.00644 0.00000 -0.02888 -0.02888 2.71849 R10 2.60284 -0.00156 0.00000 -0.03887 -0.03887 2.56397 R11 2.29083 0.00140 0.00000 -0.00029 -0.00029 2.29054 R12 2.72537 0.00075 0.00000 -0.02175 -0.02175 2.70361 R13 2.07034 -0.00192 0.00000 -0.00343 -0.00343 2.06690 R14 2.07088 -0.00332 0.00000 -0.00771 -0.00771 2.06317 R15 2.06722 -0.00257 0.00000 -0.00637 -0.00637 2.06085 R16 2.07717 -0.00403 0.00000 -0.01257 -0.01257 2.06460 R17 2.07602 -0.00615 0.00000 -0.01305 -0.01305 2.06297 R18 2.06365 -0.00001 0.00000 0.00372 0.00372 2.06737 R19 2.03429 0.00815 0.00000 0.02171 0.02171 2.05600 R20 2.61928 -0.00641 0.00000 -0.04036 -0.04036 2.57892 R21 2.03574 0.00630 0.00000 0.01809 0.01809 2.05383 A1 2.27468 0.00572 0.00000 0.01406 0.01407 2.28875 A2 1.91592 -0.00873 0.00000 -0.04150 -0.04149 1.87443 A3 2.04889 0.00305 0.00000 0.02621 0.02621 2.07511 A4 2.11246 0.01372 0.00000 0.05339 0.05341 2.16586 A5 1.96620 -0.00519 0.00000 -0.00939 -0.00939 1.95681 A6 2.13912 -0.00860 0.00000 -0.05251 -0.05246 2.08666 A7 1.91088 0.00574 0.00000 0.02896 0.02892 1.93980 A8 2.24309 -0.01285 0.00000 -0.06508 -0.06513 2.17796 A9 2.12917 0.00713 0.00000 0.03629 0.03624 2.16541 A10 2.03489 -0.00690 0.00000 -0.01858 -0.01858 2.01631 A11 2.15447 -0.00033 0.00000 -0.00158 -0.00160 2.15286 A12 2.13980 -0.01760 0.00000 -0.06490 -0.06494 2.07485 A13 1.98420 0.01766 0.00000 0.06784 0.06783 2.05203 A14 2.13992 0.02148 0.00000 0.04896 0.04896 2.18888 A15 1.88513 0.00405 0.00000 0.02821 0.02785 1.91298 A16 1.93044 -0.00093 0.00000 -0.00016 -0.00036 1.93008 A17 1.79821 0.00804 0.00000 0.04458 0.04413 1.84234 A18 1.93260 -0.00286 0.00000 -0.02344 -0.02358 1.90902 A19 1.95607 -0.00443 0.00000 -0.02671 -0.02737 1.92870 A20 1.95595 -0.00286 0.00000 -0.01574 -0.01602 1.93993 A21 1.77772 0.00848 0.00000 0.04556 0.04484 1.82256 A22 1.89835 0.00677 0.00000 0.03685 0.03628 1.93463 A23 1.94554 0.00158 0.00000 0.00841 0.00809 1.95363 A24 1.93293 -0.00438 0.00000 -0.01553 -0.01657 1.91636 A25 1.93446 -0.00511 0.00000 -0.02282 -0.02327 1.91119 A26 1.96591 -0.00578 0.00000 -0.04274 -0.04297 1.92293 A27 2.19360 -0.00671 0.00000 -0.01647 -0.01650 2.17710 A28 1.81872 0.01301 0.00000 0.02198 0.02196 1.84067 A29 2.26023 -0.00638 0.00000 -0.00386 -0.00387 2.25635 A30 1.80419 0.01119 0.00000 0.01830 0.01821 1.82240 A31 2.20139 -0.00582 0.00000 -0.00972 -0.00981 2.19158 A32 2.27288 -0.00502 0.00000 -0.00630 -0.00639 2.26649 D1 0.39402 0.00375 0.00000 -0.05214 -0.05195 0.34207 D2 -2.85847 0.00161 0.00000 -0.03210 -0.03227 -2.89075 D3 -2.41917 0.00360 0.00000 -0.05042 -0.05025 -2.46942 D4 0.61153 0.00146 0.00000 -0.03038 -0.03057 0.58095 D5 -2.13626 0.00280 0.00000 0.02015 0.02013 -2.11613 D6 1.14958 0.00357 0.00000 0.00878 0.00882 1.15839 D7 0.65645 0.00125 0.00000 0.00795 0.00791 0.66436 D8 -2.34090 0.00201 0.00000 -0.00342 -0.00340 -2.34430 D9 0.37287 0.00071 0.00000 -0.01331 -0.01345 0.35941 D10 -2.75778 -0.00005 0.00000 -0.03104 -0.03077 -2.78855 D11 -3.14020 -0.00175 0.00000 -0.04929 -0.04955 3.09343 D12 0.01234 -0.00251 0.00000 -0.06701 -0.06687 -0.05453 D13 -2.48837 -0.00323 0.00000 0.00957 0.00964 -2.47874 D14 0.55738 0.00018 0.00000 0.03261 0.03265 0.59003 D15 1.06197 -0.00194 0.00000 0.03675 0.03670 1.09867 D16 -2.17547 0.00147 0.00000 0.05978 0.05972 -2.11575 D17 3.08832 0.00112 0.00000 0.03758 0.03717 3.12549 D18 -0.06337 0.00167 0.00000 0.05318 0.05359 -0.00978 D19 -1.39030 0.00132 0.00000 0.04872 0.04916 -1.34114 D20 0.72721 -0.00018 0.00000 0.03779 0.03768 0.76489 D21 2.82046 0.00058 0.00000 0.04453 0.04421 2.86467 D22 -0.26016 0.00288 0.00000 0.12057 0.12094 -0.13922 D23 2.98342 0.00679 0.00000 0.10944 0.10906 3.09249 D24 3.00671 -0.00095 0.00000 -0.04519 -0.04570 2.96100 D25 -1.23482 0.00100 0.00000 -0.02549 -0.02478 -1.25961 D26 0.94307 -0.00045 0.00000 -0.04787 -0.04807 0.89500 D27 0.32777 0.00164 0.00000 -0.02797 -0.02793 0.29985 D28 -2.71242 -0.00197 0.00000 -0.05217 -0.05215 -2.76456 D29 -2.66192 0.00238 0.00000 -0.03863 -0.03865 -2.70057 D30 0.58107 -0.00123 0.00000 -0.06283 -0.06287 0.51821 Item Value Threshold Converged? Maximum Force 0.021477 0.000450 NO RMS Force 0.006635 0.000300 NO Maximum Displacement 0.273671 0.001800 NO RMS Displacement 0.086654 0.001200 NO Predicted change in Energy=-7.419330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813668 -0.898967 0.238826 2 6 0 0.252964 -1.366418 -0.106010 3 6 0 1.510836 -0.656435 0.247896 4 8 0 1.753824 0.365391 -0.610130 5 6 0 -1.464947 0.381536 0.942434 6 8 0 -1.316589 1.568234 0.301628 7 6 0 2.941282 1.131609 -0.341212 8 1 0 2.758879 1.808762 0.498133 9 1 0 3.777151 0.472123 -0.099583 10 1 0 3.137118 1.697236 -1.252815 11 6 0 -1.306415 1.748461 -1.117629 12 1 0 -1.358537 2.831090 -1.254883 13 1 0 -0.380924 1.364875 -1.551320 14 1 0 -2.170584 1.277679 -1.595565 15 6 0 -1.702311 -1.279552 -1.143766 16 1 0 -2.534481 -1.598035 -1.768089 17 6 0 -0.363221 -1.316031 -1.404390 18 1 0 0.164129 -1.245999 -2.352133 19 1 0 -2.504272 -1.449955 0.885134 20 1 0 0.068117 -2.216351 0.541013 21 8 0 2.227363 -0.942872 1.183669 22 8 0 -1.399928 0.385511 2.152785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146715 0.000000 3 C 3.333351 1.487134 0.000000 4 O 3.878959 2.346461 1.356237 0.000000 5 C 1.502118 2.665670 3.227236 3.573682 0.000000 6 O 2.517561 3.352886 3.598107 3.421340 1.356795 7 C 5.202809 3.677296 2.364386 1.438563 4.650291 8 H 5.320453 4.089788 2.774423 2.078871 4.480523 9 H 5.766425 3.974943 2.555498 2.089475 5.345428 10 H 5.785805 4.361133 3.230588 2.024935 5.265852 11 C 3.017640 3.627327 3.947795 3.396395 2.477393 12 H 4.043715 4.640681 4.759672 4.022707 3.292391 13 H 3.222166 3.154472 3.301762 2.538101 2.891517 14 H 2.868827 3.883762 4.548846 4.147810 2.782523 15 C 1.438334 2.215307 3.556587 3.864644 2.677272 16 H 2.244097 3.253614 4.616860 4.856488 3.522717 17 C 2.231120 1.438058 2.584029 2.817784 3.098890 18 H 3.277984 2.251102 2.986864 2.856271 4.019569 19 H 1.094640 2.931159 4.142081 4.864429 2.106618 20 H 2.316880 1.084064 2.144923 3.291220 3.043097 21 O 4.150251 2.396020 1.212901 2.270133 3.930064 22 O 2.341859 3.302039 3.631363 4.192881 1.212103 6 7 8 9 10 6 O 0.000000 7 C 4.328203 0.000000 8 H 4.087286 1.093758 0.000000 9 H 5.225765 1.091780 1.783465 0.000000 10 H 4.718945 1.090554 1.794805 1.800136 0.000000 11 C 1.430691 4.361909 4.375036 5.339298 4.445884 12 H 2.004817 4.712905 4.590353 5.768426 4.636437 13 H 2.085723 3.543420 3.775667 4.493789 3.546293 14 H 2.100732 5.265540 5.381935 6.185664 5.335280 15 C 3.216805 5.293463 5.668839 5.846640 5.682714 16 H 3.973946 6.282588 6.690418 6.848808 6.579617 17 C 3.484020 4.247473 4.809515 4.694965 4.621162 18 H 4.141845 4.172458 4.918162 4.591281 4.325483 19 H 3.295533 6.149996 6.202400 6.642313 6.804478 20 H 4.037053 4.499137 4.841856 4.625494 5.287037 21 O 4.432070 2.671781 2.885127 2.459835 3.705979 22 O 2.198309 5.061895 4.696721 5.646486 5.822673 11 12 13 14 15 11 C 0.000000 12 H 1.092539 0.000000 13 H 1.091676 1.787005 0.000000 14 H 1.094005 1.785657 1.792328 0.000000 15 C 3.053896 4.126489 2.984152 2.638719 0.000000 16 H 3.623573 4.611223 3.669283 2.903776 1.087987 17 C 3.219155 4.267508 2.684988 3.167087 1.364704 18 H 3.557146 4.488333 2.784789 3.520260 2.223707 19 H 3.959266 4.921355 4.285812 3.702054 2.188290 20 H 4.512224 5.544118 4.171892 4.667440 2.617344 21 O 5.002682 5.748739 4.428208 5.656582 4.579590 22 O 3.544290 4.194612 3.964583 3.929377 3.705553 16 17 18 19 20 16 H 0.000000 17 C 2.219499 0.000000 18 H 2.783439 1.086839 0.000000 19 H 2.657523 3.137507 4.200221 0.000000 20 H 3.533806 2.186600 3.053047 2.706098 0.000000 21 O 5.640680 3.680818 4.104962 4.768083 2.587875 22 O 4.538162 4.077193 5.040078 2.489067 3.394503 21 22 21 O 0.000000 22 O 3.982590 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 -1.811134 -0.891823 0.249733 2 6 0 0.256950 -1.374283 -0.064349 3 6 0 1.513805 -0.656844 0.277945 4 8 0 1.766171 0.338001 -0.608607 5 6 0 -1.464698 0.408559 0.917077 6 8 0 -1.308250 1.574988 0.241903 7 6 0 2.953428 1.109243 -0.353519 8 1 0 2.766143 1.811889 0.463500 9 1 0 3.785674 0.455427 -0.085421 10 1 0 3.157899 1.646588 -1.280211 11 6 0 -1.286417 1.712190 -1.182027 12 1 0 -1.334682 2.790292 -1.352347 13 1 0 -0.358519 1.313518 -1.596543 14 1 0 -2.147991 1.229177 -1.652384 15 6 0 -1.689847 -1.314302 -1.119795 16 1 0 -2.517878 -1.649586 -1.740814 17 6 0 -0.348840 -1.361753 -1.368524 18 1 0 0.186149 -1.321637 -2.313721 19 1 0 -2.508224 -1.421411 0.906877 20 1 0 0.064829 -2.203830 0.606572 21 8 0 2.222190 -0.916514 1.227624 22 8 0 -1.409220 0.448982 2.127235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390771 0.7410844 0.7081997 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 727.9449841955 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= 1.13D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.015347 0.007324 -0.001603 Ang= 1.96 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) = -611.653010915 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.000086235 -0.001150585 -0.000190525 2 6 0.000033610 0.000856629 0.001158639 3 6 0.000039736 -0.000514233 0.000140122 4 8 0.001054929 0.000111598 -0.000603691 5 6 -0.001193791 0.002044707 0.001898072 6 8 0.003331992 -0.001558607 -0.002109877 7 6 -0.000596444 -0.000159789 -0.000516721 8 1 0.000475246 -0.000119763 0.000133842 9 1 0.000143558 0.000170802 -0.000217375 10 1 0.000287295 0.000452594 0.000395469 11 6 -0.001372090 0.001386280 0.001484876 12 1 -0.000362468 -0.000110254 -0.000713940 13 1 -0.000430094 0.000243874 -0.000415718 14 1 0.000184649 -0.000149835 -0.000374952 15 6 -0.000384766 -0.001038679 0.000017605 16 1 -0.000519938 0.000708401 -0.000654434 17 6 -0.000335385 0.001828753 -0.000514943 18 1 0.000134734 -0.001719492 -0.000467002 19 1 0.000486812 0.000074457 0.000453488 20 1 0.000789298 -0.000860426 -0.000917496 21 8 -0.000397229 0.000291607 0.001107715 22 8 -0.001283419 -0.000788039 0.000906846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331992 RMS 0.000934948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512936 RMS 0.000853145 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.17710 0.00056 0.00195 0.00378 0.01105 Eigenvalues --- 0.01493 0.01812 0.01989 0.02484 0.02743 Eigenvalues --- 0.02831 0.05964 0.06788 0.07057 0.08464 Eigenvalues --- 0.08504 0.08634 0.08970 0.10170 0.10522 Eigenvalues --- 0.11093 0.12386 0.12811 0.13149 0.13479 Eigenvalues --- 0.15267 0.17909 0.18629 0.18683 0.18920 Eigenvalues --- 0.19405 0.20051 0.20822 0.21492 0.24129 Eigenvalues --- 0.24263 0.25439 0.28732 0.29602 0.32676 Eigenvalues --- 0.33047 0.33222 0.33376 0.33934 0.34123 Eigenvalues --- 0.34249 0.34361 0.35804 0.35934 0.37981 Eigenvalues --- 0.38464 0.39763 0.40601 0.41091 0.43268 Eigenvalues --- 0.53857 0.56970 0.77666 0.88385 0.90600 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38394 0.37858 -0.29998 -0.29621 -0.25161 D16 A27 D13 D8 A31 1 -0.24197 -0.20291 -0.20099 -0.19926 -0.19088 RFO step: Lambda0=7.713004536D-07 Lambda=-2.14334807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07277804 RMS(Int)= 0.01363535 Iteration 2 RMS(Cart)= 0.04631112 RMS(Int)= 0.00130514 Iteration 3 RMS(Cart)= 0.00190560 RMS(Int)= 0.00009718 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00009717 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83859 0.00097 0.00000 0.00241 0.00241 2.84100 R2 2.71806 0.00096 0.00000 0.00482 0.00482 2.72288 R3 2.06857 -0.00008 0.00000 -0.00112 -0.00112 2.06745 R4 2.81028 0.00107 0.00000 0.00017 0.00017 2.81045 R5 2.71754 0.00139 0.00000 0.00755 0.00755 2.72509 R6 2.04858 -0.00001 0.00000 0.00179 0.00179 2.05037 R7 2.56292 0.00110 0.00000 0.00821 0.00821 2.57112 R8 2.29205 0.00055 0.00000 0.00124 0.00124 2.29329 R9 2.71849 0.00040 0.00000 0.00010 0.00010 2.71859 R10 2.56397 0.00099 0.00000 0.00320 0.00320 2.56717 R11 2.29054 0.00083 0.00000 0.00171 0.00171 2.29225 R12 2.70361 0.00018 0.00000 -0.00304 -0.00304 2.70057 R13 2.06690 -0.00005 0.00000 -0.00021 -0.00021 2.06669 R14 2.06317 -0.00004 0.00000 0.00186 0.00186 2.06502 R15 2.06085 -0.00004 0.00000 -0.00047 -0.00047 2.06038 R16 2.06460 0.00000 0.00000 0.00091 0.00091 2.06551 R17 2.06297 -0.00029 0.00000 0.00085 0.00085 2.06382 R18 2.06737 0.00008 0.00000 0.00006 0.00006 2.06743 R19 2.05600 0.00057 0.00000 0.00229 0.00229 2.05828 R20 2.57892 0.00165 0.00000 -0.00059 -0.00059 2.57833 R21 2.05383 0.00036 0.00000 0.00098 0.00098 2.05481 A1 2.28875 -0.00008 0.00000 0.00940 0.00934 2.29809 A2 1.87443 -0.00058 0.00000 -0.00305 -0.00311 1.87132 A3 2.07511 0.00062 0.00000 -0.00070 -0.00077 2.07434 A4 2.16586 0.00251 0.00000 0.00929 0.00930 2.17516 A5 1.95681 -0.00118 0.00000 -0.00411 -0.00411 1.95270 A6 2.08666 -0.00141 0.00000 -0.00679 -0.00679 2.07987 A7 1.93980 0.00159 0.00000 0.00585 0.00584 1.94564 A8 2.17796 -0.00114 0.00000 -0.00091 -0.00091 2.17704 A9 2.16541 -0.00045 0.00000 -0.00498 -0.00499 2.16042 A10 2.01631 0.00009 0.00000 -0.01075 -0.01075 2.00555 A11 2.15286 -0.00106 0.00000 0.01008 0.00963 2.16249 A12 2.07485 -0.00062 0.00000 -0.00904 -0.00949 2.06536 A13 2.05203 0.00164 0.00000 0.00326 0.00282 2.05485 A14 2.18888 0.00211 0.00000 0.01294 0.01294 2.20182 A15 1.91298 0.00041 0.00000 0.00925 0.00924 1.92222 A16 1.93008 0.00004 0.00000 0.00294 0.00293 1.93301 A17 1.84234 0.00081 0.00000 -0.00033 -0.00034 1.84200 A18 1.90902 -0.00040 0.00000 -0.00729 -0.00730 1.90171 A19 1.92870 -0.00045 0.00000 0.00101 0.00099 1.92970 A20 1.93993 -0.00036 0.00000 -0.00499 -0.00499 1.93494 A21 1.82256 0.00098 0.00000 0.00884 0.00882 1.83138 A22 1.93463 0.00065 0.00000 0.00547 0.00546 1.94009 A23 1.95363 0.00009 0.00000 0.00129 0.00128 1.95491 A24 1.91636 -0.00039 0.00000 -0.00518 -0.00521 1.91115 A25 1.91119 -0.00060 0.00000 -0.00443 -0.00444 1.90675 A26 1.92293 -0.00067 0.00000 -0.00557 -0.00558 1.91735 A27 2.17710 -0.00050 0.00000 -0.00291 -0.00296 2.17414 A28 1.84067 0.00111 0.00000 0.00693 0.00688 1.84755 A29 2.25635 -0.00062 0.00000 -0.00169 -0.00174 2.25461 A30 1.82240 0.00077 0.00000 0.00059 0.00041 1.82281 A31 2.19158 -0.00033 0.00000 0.00221 0.00203 2.19361 A32 2.26649 -0.00035 0.00000 -0.00038 -0.00056 2.26593 D1 0.34207 0.00034 0.00000 -0.13167 -0.13161 0.21046 D2 -2.89075 0.00000 0.00000 -0.07447 -0.07452 -2.96527 D3 -2.46942 0.00035 0.00000 -0.15109 -0.15104 -2.62045 D4 0.58095 0.00000 0.00000 -0.09389 -0.09395 0.48700 D5 -2.11613 0.00074 0.00000 0.00055 0.00054 -2.11559 D6 1.15839 0.00086 0.00000 -0.01641 -0.01642 1.14198 D7 0.66436 0.00054 0.00000 0.02174 0.02175 0.68611 D8 -2.34430 0.00066 0.00000 0.00478 0.00479 -2.33951 D9 0.35941 -0.00022 0.00000 -0.09388 -0.09388 0.26553 D10 -2.78855 -0.00035 0.00000 -0.10112 -0.10112 -2.88968 D11 3.09343 -0.00087 0.00000 -0.10010 -0.10010 2.99334 D12 -0.05453 -0.00100 0.00000 -0.10734 -0.10734 -0.16187 D13 -2.47874 -0.00093 0.00000 0.00852 0.00850 -2.47024 D14 0.59003 0.00027 0.00000 0.04079 0.04081 0.63084 D15 1.09867 -0.00037 0.00000 0.01420 0.01418 1.11285 D16 -2.11575 0.00083 0.00000 0.04648 0.04650 -2.06925 D17 3.12549 0.00048 0.00000 0.01100 0.01100 3.13650 D18 -0.00978 0.00061 0.00000 0.01816 0.01815 0.00837 D19 -1.34114 0.00068 0.00000 0.16904 0.16904 -1.17209 D20 0.76489 0.00048 0.00000 0.16784 0.16785 0.93274 D21 2.86467 0.00055 0.00000 0.16326 0.16325 3.02792 D22 -0.13922 0.00193 0.00000 0.31237 0.31250 0.17328 D23 3.09249 0.00238 0.00000 0.25647 0.25634 -2.93436 D24 2.96100 -0.00058 0.00000 -0.17276 -0.17277 2.78823 D25 -1.25961 -0.00016 0.00000 -0.17112 -0.17111 -1.43071 D26 0.89500 -0.00049 0.00000 -0.17341 -0.17341 0.72159 D27 0.29985 0.00034 0.00000 -0.01112 -0.01113 0.28872 D28 -2.76456 -0.00093 0.00000 -0.04548 -0.04546 -2.81003 D29 -2.70057 0.00045 0.00000 -0.02906 -0.02908 -2.72964 D30 0.51821 -0.00082 0.00000 -0.06342 -0.06341 0.45480 Item Value Threshold Converged? Maximum Force 0.002513 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.272510 0.001800 NO RMS Displacement 0.085614 0.001200 NO Predicted change in Energy=-1.548005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829884 -0.921343 0.223954 2 6 0 0.258680 -1.347466 -0.094149 3 6 0 1.495115 -0.606439 0.271836 4 8 0 1.802821 0.338748 -0.657205 5 6 0 -1.500368 0.360634 0.936792 6 8 0 -1.191946 1.522162 0.303375 7 6 0 2.985792 1.106140 -0.372055 8 1 0 2.824511 1.732959 0.509504 9 1 0 3.839107 0.448554 -0.188845 10 1 0 3.153608 1.723159 -1.255172 11 6 0 -1.319745 1.778694 -1.096671 12 1 0 -1.342837 2.868101 -1.182400 13 1 0 -0.462552 1.387620 -1.648959 14 1 0 -2.245948 1.364954 -1.506410 15 6 0 -1.689440 -1.313956 -1.155278 16 1 0 -2.511421 -1.637332 -1.792558 17 6 0 -0.347768 -1.334016 -1.402414 18 1 0 0.186571 -1.303612 -2.348936 19 1 0 -2.518641 -1.480227 0.864423 20 1 0 0.087910 -2.196746 0.559157 21 8 0 2.146354 -0.801757 1.277054 22 8 0 -1.544134 0.373060 2.148947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.155196 0.000000 3 C 3.340221 1.487225 0.000000 4 O 3.944720 2.354723 1.360580 0.000000 5 C 1.503391 2.659830 3.217191 3.667746 0.000000 6 O 2.526656 3.239924 3.428154 3.360329 1.358488 7 C 5.258959 3.678934 2.360009 1.438618 4.732281 8 H 5.365654 4.054245 2.701215 2.085398 4.557458 9 H 5.846749 4.006758 2.611424 2.092338 5.457543 10 H 5.832358 4.376908 3.241817 2.024546 5.321717 11 C 3.048687 3.642712 3.935113 3.466554 2.485657 12 H 4.071232 4.638982 4.716058 4.070458 3.286819 13 H 3.272416 3.227740 3.390898 2.686191 2.969491 14 H 2.897313 3.952830 4.587386 4.262251 2.744774 15 C 1.440885 2.218624 3.560706 3.895561 2.686402 16 H 2.245763 3.262220 4.623505 4.879202 3.530361 17 C 2.238759 1.442053 2.593974 2.824625 3.110018 18 H 3.291197 2.256365 3.011110 2.858595 4.051109 19 H 1.094047 2.941088 4.150289 4.929407 2.104967 20 H 2.327434 1.085010 2.142861 3.293809 3.034044 21 O 4.115068 2.396102 1.213558 2.271590 3.842591 22 O 2.337248 3.352883 3.704052 4.367811 1.213008 6 7 8 9 10 6 O 0.000000 7 C 4.252384 0.000000 8 H 4.027263 1.093645 0.000000 9 H 5.167824 1.092764 1.779549 0.000000 10 H 4.620964 1.090307 1.795127 1.797659 0.000000 11 C 1.429080 4.417583 4.444856 5.404366 4.476505 12 H 2.010434 4.743226 4.638736 5.804645 4.640497 13 H 2.088475 3.687924 3.947531 4.638755 3.652981 14 H 2.100228 5.359557 5.468902 6.293144 5.417254 15 C 3.227807 5.322415 5.694817 5.882624 5.717444 16 H 4.014518 6.305856 6.717925 6.874011 6.608650 17 C 3.432217 4.257772 4.808858 4.709589 4.650552 18 H 4.113400 4.189344 4.934589 4.590980 4.377325 19 H 3.330051 6.206202 6.244982 6.726851 6.850458 20 H 3.941286 4.491539 4.788948 4.650655 5.296786 21 O 4.182450 2.657873 2.733828 2.564674 3.715095 22 O 2.202409 5.235750 4.860263 5.869434 5.956473 11 12 13 14 15 11 C 0.000000 12 H 1.093019 0.000000 13 H 1.092128 1.784490 0.000000 14 H 1.094038 1.783267 1.789228 0.000000 15 C 3.115219 4.196482 3.007904 2.758542 0.000000 16 H 3.684235 4.694338 3.656340 3.027554 1.089197 17 C 3.275238 4.323928 2.735189 3.301264 1.364392 18 H 3.652090 4.593809 2.855530 3.707862 2.223588 19 H 3.987957 4.947722 4.332336 3.713524 2.189614 20 H 4.530715 5.543711 4.245758 4.732776 2.622514 21 O 4.930226 5.629495 4.490134 5.633349 4.570766 22 O 3.544036 4.166967 4.077161 3.852016 3.712820 16 17 18 19 20 16 H 0.000000 17 C 2.219372 0.000000 18 H 2.774903 1.087357 0.000000 19 H 2.661631 3.142072 4.204169 0.000000 20 H 3.549652 2.186751 3.043751 2.720422 0.000000 21 O 5.640529 3.699120 4.152157 4.732099 2.588157 22 O 4.529103 4.117956 5.102696 2.456489 3.434371 21 22 21 O 0.000000 22 O 3.969898 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 -1.853717 -0.850376 0.246676 2 6 0 0.227419 -1.366228 0.028414 3 6 0 1.477398 -0.633405 0.363619 4 8 0 1.840318 0.215618 -0.635693 5 6 0 -1.501270 0.479354 0.853129 6 8 0 -1.138339 1.570039 0.129128 7 6 0 3.039876 0.969119 -0.384858 8 1 0 2.876033 1.676480 0.432979 9 1 0 3.866048 0.304874 -0.119619 10 1 0 3.251062 1.499753 -1.313619 11 6 0 -1.220690 1.704756 -1.291203 12 1 0 -1.205790 2.782413 -1.473197 13 1 0 -0.362508 1.240292 -1.781652 14 1 0 -2.148829 1.284474 -1.689751 15 6 0 -1.689890 -1.368210 -1.087924 16 1 0 -2.504935 -1.721932 -1.717951 17 6 0 -0.343545 -1.450842 -1.293084 18 1 0 0.216282 -1.520978 -2.222611 19 1 0 -2.577077 -1.328927 0.913517 20 1 0 0.011730 -2.148451 0.748728 21 8 0 2.095144 -0.758173 1.400704 22 8 0 -1.576561 0.600890 2.057681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411624 0.7336628 0.7068756 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 726.7577503371 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= 1.14D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.033494 0.015196 0.012619 Ang= 4.46 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) = -611.654321445 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 0.001267328 0.000209435 -0.000438335 2 6 -0.000148180 -0.000635966 0.000838462 3 6 0.000613739 0.002308553 -0.001640804 4 8 0.000274673 -0.002126920 0.001651810 5 6 -0.001488668 0.000836620 0.000620944 6 8 0.001901122 -0.000910129 0.000254685 7 6 -0.000608623 0.000200073 -0.000077147 8 1 -0.000112831 -0.000230997 -0.000075777 9 1 -0.000098780 -0.000195430 -0.000281541 10 1 0.000097084 0.000130307 0.000062653 11 6 -0.000630874 -0.001024709 0.000026048 12 1 -0.000299267 -0.000269978 0.000005213 13 1 0.000080184 -0.000309122 0.000072830 14 1 -0.000118747 -0.000623418 -0.000073591 15 6 0.000702725 0.001074120 -0.000192844 16 1 0.000204360 0.000383028 0.000050988 17 6 -0.000974019 0.001460320 0.000720649 18 1 0.000002984 -0.000234293 0.000106974 19 1 0.000241512 0.000073958 0.000098607 20 1 0.000274262 0.000043675 -0.000709744 21 8 -0.000870296 -0.000134672 -0.000244292 22 8 -0.000309689 -0.000024454 -0.000775792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308553 RMS 0.000748836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364317 RMS 0.001445073 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17711 0.00044 0.00274 0.00364 0.01106 Eigenvalues --- 0.01500 0.01811 0.01997 0.02484 0.02751 Eigenvalues --- 0.02831 0.05964 0.06783 0.07057 0.08464 Eigenvalues --- 0.08504 0.08634 0.08969 0.10164 0.10509 Eigenvalues --- 0.11090 0.12384 0.12809 0.13144 0.13477 Eigenvalues --- 0.15267 0.17906 0.18635 0.18680 0.18914 Eigenvalues --- 0.19403 0.20051 0.20817 0.21492 0.24131 Eigenvalues --- 0.24263 0.25438 0.28731 0.29602 0.32675 Eigenvalues --- 0.33046 0.33221 0.33376 0.33933 0.34122 Eigenvalues --- 0.34249 0.34361 0.35804 0.35932 0.37981 Eigenvalues --- 0.38464 0.39758 0.40600 0.41084 0.43271 Eigenvalues --- 0.53857 0.56971 0.77850 0.88388 0.90600 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38350 0.37790 -0.29953 -0.29650 -0.25141 D16 A27 D13 D8 A31 1 -0.24229 -0.20323 -0.20135 -0.19948 -0.19155 RFO step: Lambda0=6.388695061D-06 Lambda=-7.31072010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06748575 RMS(Int)= 0.01114616 Iteration 2 RMS(Cart)= 0.02060895 RMS(Int)= 0.00052129 Iteration 3 RMS(Cart)= 0.00055182 RMS(Int)= 0.00000620 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84100 -0.00211 0.00000 -0.00411 -0.00411 2.83689 R2 2.72288 -0.00082 0.00000 -0.00240 -0.00240 2.72048 R3 2.06745 -0.00013 0.00000 -0.00070 -0.00070 2.06675 R4 2.81045 -0.00076 0.00000 -0.00324 -0.00324 2.80721 R5 2.72509 -0.00067 0.00000 -0.00182 -0.00182 2.72326 R6 2.05037 -0.00050 0.00000 -0.00197 -0.00197 2.04840 R7 2.57112 -0.00252 0.00000 -0.01115 -0.01115 2.55997 R8 2.29329 -0.00065 0.00000 0.00092 0.00092 2.29421 R9 2.71859 -0.00072 0.00000 -0.00302 -0.00302 2.71557 R10 2.56717 -0.00260 0.00000 0.00092 0.00092 2.56810 R11 2.29225 -0.00076 0.00000 -0.00164 -0.00164 2.29061 R12 2.70057 -0.00034 0.00000 -0.00132 -0.00132 2.69925 R13 2.06669 -0.00018 0.00000 -0.00135 -0.00135 2.06534 R14 2.06502 -0.00001 0.00000 0.00210 0.00210 2.06712 R15 2.06038 0.00004 0.00000 -0.00078 -0.00078 2.05960 R16 2.06551 -0.00026 0.00000 -0.00039 -0.00039 2.06512 R17 2.06382 0.00014 0.00000 0.00124 0.00124 2.06506 R18 2.06743 0.00036 0.00000 -0.00042 -0.00042 2.06701 R19 2.05828 -0.00030 0.00000 -0.00073 -0.00073 2.05755 R20 2.57833 -0.00160 0.00000 -0.00188 -0.00188 2.57645 R21 2.05481 -0.00010 0.00000 -0.00043 -0.00043 2.05438 A1 2.29809 -0.00405 0.00000 -0.01164 -0.01165 2.28645 A2 1.87132 0.00184 0.00000 0.00468 0.00468 1.87599 A3 2.07434 0.00192 0.00000 0.00560 0.00559 2.07993 A4 2.17516 -0.00054 0.00000 -0.00070 -0.00072 2.17444 A5 1.95270 0.00044 0.00000 0.00418 0.00416 1.95686 A6 2.07987 0.00003 0.00000 0.00064 0.00062 2.08048 A7 1.94564 -0.00020 0.00000 0.00652 0.00652 1.95216 A8 2.17704 -0.00057 0.00000 -0.00369 -0.00369 2.17335 A9 2.16042 0.00077 0.00000 -0.00288 -0.00288 2.15754 A10 2.00555 0.00029 0.00000 -0.01160 -0.01160 1.99395 A11 2.16249 -0.00646 0.00000 -0.01356 -0.01357 2.14893 A12 2.06536 0.00310 0.00000 0.00917 0.00917 2.07452 A13 2.05485 0.00336 0.00000 0.00449 0.00449 2.05934 A14 2.20182 -0.00736 0.00000 -0.00685 -0.00685 2.19497 A15 1.92222 -0.00022 0.00000 0.00849 0.00849 1.93071 A16 1.93301 -0.00041 0.00000 -0.00127 -0.00128 1.93174 A17 1.84200 0.00033 0.00000 -0.00469 -0.00470 1.83730 A18 1.90171 0.00026 0.00000 -0.00371 -0.00371 1.89800 A19 1.92970 0.00005 0.00000 0.00581 0.00580 1.93550 A20 1.93494 -0.00003 0.00000 -0.00440 -0.00441 1.93053 A21 1.83138 0.00036 0.00000 0.00283 0.00283 1.83421 A22 1.94009 -0.00033 0.00000 -0.00207 -0.00207 1.93801 A23 1.95491 -0.00037 0.00000 0.00091 0.00091 1.95582 A24 1.91115 0.00036 0.00000 0.00294 0.00294 1.91409 A25 1.90675 0.00018 0.00000 -0.00018 -0.00018 1.90657 A26 1.91735 -0.00014 0.00000 -0.00400 -0.00400 1.91336 A27 2.17414 0.00050 0.00000 0.00028 0.00026 2.17440 A28 1.84755 -0.00088 0.00000 0.00146 0.00145 1.84900 A29 2.25461 0.00044 0.00000 -0.00062 -0.00063 2.25398 A30 1.82281 -0.00048 0.00000 0.00329 0.00328 1.82608 A31 2.19361 0.00019 0.00000 -0.00251 -0.00252 2.19108 A32 2.26593 0.00030 0.00000 -0.00043 -0.00044 2.26549 D1 0.21046 -0.00103 0.00000 -0.03103 -0.03103 0.17943 D2 -2.96527 -0.00080 0.00000 -0.02770 -0.02770 -2.99297 D3 -2.62045 -0.00053 0.00000 -0.02758 -0.02759 -2.64804 D4 0.48700 -0.00031 0.00000 -0.02425 -0.02426 0.46275 D5 -2.11559 0.00052 0.00000 0.01010 0.01010 -2.10549 D6 1.14198 0.00003 0.00000 0.00071 0.00071 1.14269 D7 0.68611 -0.00020 0.00000 0.00572 0.00572 0.69183 D8 -2.33951 -0.00068 0.00000 -0.00366 -0.00367 -2.34318 D9 0.26553 -0.00026 0.00000 -0.08580 -0.08581 0.17972 D10 -2.88968 -0.00018 0.00000 -0.08974 -0.08974 -2.97942 D11 2.99334 -0.00040 0.00000 -0.07479 -0.07478 2.91855 D12 -0.16187 -0.00032 0.00000 -0.07872 -0.07872 -0.24059 D13 -2.47024 -0.00002 0.00000 0.00367 0.00367 -2.46657 D14 0.63084 0.00021 0.00000 0.01197 0.01197 0.64281 D15 1.11285 0.00006 0.00000 -0.00881 -0.00880 1.10405 D16 -2.06925 0.00029 0.00000 -0.00051 -0.00051 -2.06976 D17 3.13650 0.00007 0.00000 0.00236 0.00236 3.13886 D18 0.00837 0.00001 0.00000 0.00626 0.00626 0.01463 D19 -1.17209 0.00033 0.00000 0.25740 0.25740 -0.91469 D20 0.93274 0.00025 0.00000 0.25751 0.25750 1.19024 D21 3.02792 0.00019 0.00000 0.24875 0.24876 -3.00650 D22 0.17328 -0.00014 0.00000 0.04049 0.04049 0.21377 D23 -2.93436 -0.00037 0.00000 0.03710 0.03710 -2.89726 D24 2.78823 -0.00045 0.00000 -0.06434 -0.06434 2.72389 D25 -1.43071 0.00002 0.00000 -0.06026 -0.06026 -1.49097 D26 0.72159 -0.00069 0.00000 -0.06632 -0.06632 0.65527 D27 0.28872 0.00056 0.00000 0.00495 0.00495 0.29367 D28 -2.81003 0.00032 0.00000 -0.00377 -0.00377 -2.81380 D29 -2.72964 0.00004 0.00000 -0.00511 -0.00511 -2.73475 D30 0.45480 -0.00020 0.00000 -0.01383 -0.01384 0.44096 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.353561 0.001800 NO RMS Displacement 0.083266 0.001200 NO Predicted change in Energy=-4.506963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836360 -0.917479 0.233169 2 6 0 0.261449 -1.323947 -0.090937 3 6 0 1.487714 -0.571983 0.279961 4 8 0 1.844420 0.315512 -0.679346 5 6 0 -1.517873 0.367682 0.940685 6 8 0 -1.191014 1.513721 0.287555 7 6 0 3.024761 1.074997 -0.371121 8 1 0 2.933954 1.545863 0.610990 9 1 0 3.909356 0.431530 -0.372064 10 1 0 3.096052 1.826389 -1.157373 11 6 0 -1.336895 1.746371 -1.114179 12 1 0 -1.404404 2.832253 -1.216882 13 1 0 -0.468239 1.378060 -1.665501 14 1 0 -2.246655 1.289290 -1.513985 15 6 0 -1.690450 -1.296642 -1.147931 16 1 0 -2.508991 -1.616160 -1.790896 17 6 0 -0.349769 -1.299634 -1.395758 18 1 0 0.183035 -1.258593 -2.342485 19 1 0 -2.520054 -1.483638 0.872039 20 1 0 0.095781 -2.178640 0.554847 21 8 0 2.093141 -0.714293 1.322605 22 8 0 -1.583175 0.401231 2.150597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161264 0.000000 3 C 3.342308 1.485510 0.000000 4 O 3.987617 2.353688 1.354679 0.000000 5 C 1.501217 2.663051 3.217620 3.732591 0.000000 6 O 2.515981 3.210181 3.394967 3.403595 1.358977 7 C 5.288253 3.670058 2.344987 1.437019 4.780863 8 H 5.382072 3.983816 2.585819 2.089453 4.616879 9 H 5.932907 4.058073 2.701209 2.090895 5.584103 10 H 5.813012 4.369997 3.225658 2.019367 5.274275 11 C 3.026700 3.609512 3.911113 3.515282 2.481129 12 H 4.043479 4.617013 4.711019 4.144609 3.277511 13 H 3.278140 3.211314 3.378349 2.729451 2.985766 14 H 2.844419 3.891614 4.541816 4.287396 2.721376 15 C 1.439615 2.219885 3.558754 3.913300 2.676206 16 H 2.244421 3.263524 4.620866 4.890715 3.518448 17 C 2.238169 1.441089 2.591110 2.817163 3.098932 18 H 3.290639 2.253860 3.008461 2.829141 4.039439 19 H 1.093677 2.947810 4.152575 4.969142 2.106293 20 H 2.329629 1.083966 2.143452 3.286603 3.039163 21 O 4.082785 2.392671 1.214043 2.264987 3.788925 22 O 2.340861 3.376885 3.725156 4.445709 1.212137 6 7 8 9 10 6 O 0.000000 7 C 4.289416 0.000000 8 H 4.137753 1.092933 0.000000 9 H 5.255474 1.093874 1.777510 0.000000 10 H 4.534811 1.089892 1.797799 1.795496 0.000000 11 C 1.428379 4.475145 4.610484 5.459184 4.433880 12 H 2.011813 4.839500 4.880293 5.891793 4.611877 13 H 2.086920 3.737421 4.097009 4.661785 3.628135 14 H 2.100070 5.398137 5.605360 6.319511 5.381466 15 C 3.195027 5.334915 5.706027 5.911546 5.715244 16 H 3.981605 6.315101 6.737440 6.884860 6.608253 17 C 3.384701 4.251612 4.786097 4.710098 4.658598 18 H 4.060892 4.172209 4.914829 4.541425 4.405369 19 H 3.330485 6.231937 6.244376 6.822975 6.827551 20 H 3.919287 4.474650 4.682979 4.713333 5.289006 21 O 4.101347 2.634043 2.514292 2.735590 3.689334 22 O 2.205073 5.295856 4.907650 6.044223 5.904990 11 12 13 14 15 11 C 0.000000 12 H 1.092815 0.000000 13 H 1.092782 1.786712 0.000000 14 H 1.093815 1.782805 1.787065 0.000000 15 C 3.063669 4.139366 2.985918 2.670282 0.000000 16 H 3.624689 4.619306 3.625707 2.930383 1.088809 17 C 3.214320 4.268107 2.693853 3.211648 1.363397 18 H 3.584513 4.530118 2.799001 3.616838 2.222240 19 H 3.972139 4.922924 4.340320 3.668377 2.191687 20 H 4.499325 5.522556 4.230624 4.668363 2.620686 21 O 4.874211 5.591046 4.457284 5.558275 4.556121 22 O 3.539607 4.157131 4.093883 3.828579 3.711411 16 17 18 19 20 16 H 0.000000 17 C 2.217783 0.000000 18 H 2.771120 1.087131 0.000000 19 H 2.666253 3.144344 4.206008 0.000000 20 H 3.550173 2.185412 3.041155 2.725112 0.000000 21 O 5.629109 3.701342 4.168651 4.698561 2.592915 22 O 4.523535 4.121998 5.105125 2.462760 3.467138 21 22 21 O 0.000000 22 O 3.930046 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 -1.859697 -0.819640 0.334077 2 6 0 0.231019 -1.342656 0.171533 3 6 0 1.471689 -0.569709 0.436167 4 8 0 1.889206 0.105030 -0.661813 5 6 0 -1.516857 0.567964 0.793062 6 8 0 -1.129178 1.556248 -0.055360 7 6 0 3.086184 0.874610 -0.461780 8 1 0 2.982491 1.528653 0.407690 9 1 0 3.946651 0.217281 -0.306620 10 1 0 3.208428 1.457679 -1.374442 11 6 0 -1.223781 1.518159 -1.480094 12 1 0 -1.248979 2.565306 -1.791690 13 1 0 -0.352546 1.024927 -1.918094 14 1 0 -2.136798 1.019513 -1.818004 15 6 0 -1.685495 -1.462381 -0.942258 16 1 0 -2.495027 -1.875734 -1.541676 17 6 0 -0.338860 -1.552655 -1.135324 18 1 0 0.223694 -1.710839 -2.052039 19 1 0 -2.582498 -1.231443 1.044082 20 1 0 0.015068 -2.051370 0.962781 21 8 0 2.039527 -0.525870 1.508333 22 8 0 -1.617767 0.836326 1.970804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595839 0.7276220 0.7067215 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 727.6124753599 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998349 0.057247 0.004533 0.000893 Ang= 6.59 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) = -611.654517657 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.001100046 -0.000359291 0.000413462 2 6 -0.000401379 0.000039365 0.000077418 3 6 -0.000283479 -0.000791852 0.001150105 4 8 0.000414111 0.000113549 0.000573361 5 6 -0.001426815 0.000775770 -0.000768206 6 8 0.001763356 -0.000242111 0.000773028 7 6 0.000589305 0.002288272 -0.000962723 8 1 -0.000712839 -0.000109862 -0.000621803 9 1 -0.000293228 -0.000432759 -0.000296375 10 1 0.000879134 0.000271189 -0.000155997 11 6 -0.000585102 -0.000257333 -0.000210778 12 1 0.000015460 0.000026334 -0.000009585 13 1 -0.000084526 0.000175629 0.000097232 14 1 -0.000063573 -0.000230727 -0.000034711 15 6 -0.000065805 0.000185249 -0.000012148 16 1 0.000028921 -0.000004809 0.000003526 17 6 0.000172366 -0.000071800 0.000035578 18 1 0.000015753 0.000122043 -0.000084695 19 1 -0.000153835 0.000030496 -0.000042574 20 1 -0.000137379 -0.000065287 0.000081726 21 8 -0.000679395 -0.001291532 0.000141256 22 8 -0.000091096 -0.000170533 -0.000147099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288272 RMS 0.000587590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004984129 RMS 0.000800305 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17707 0.00107 0.00291 0.00451 0.01106 Eigenvalues --- 0.01499 0.01839 0.01997 0.02486 0.02756 Eigenvalues --- 0.02829 0.05966 0.06785 0.07056 0.08464 Eigenvalues --- 0.08505 0.08634 0.08968 0.10160 0.10504 Eigenvalues --- 0.11089 0.12384 0.12809 0.13145 0.13477 Eigenvalues --- 0.15267 0.17910 0.18632 0.18681 0.18912 Eigenvalues --- 0.19421 0.20051 0.20817 0.21493 0.24160 Eigenvalues --- 0.24263 0.25440 0.28729 0.29602 0.32675 Eigenvalues --- 0.33046 0.33220 0.33377 0.33937 0.34123 Eigenvalues --- 0.34249 0.34361 0.35804 0.35931 0.37982 Eigenvalues --- 0.38464 0.39785 0.40667 0.41166 0.43282 Eigenvalues --- 0.53857 0.56976 0.77841 0.88389 0.90603 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 -0.38329 -0.37770 0.29971 0.29645 0.25164 D16 A27 D13 D8 A31 1 0.24232 0.20341 0.20142 0.19940 0.19169 RFO step: Lambda0=1.935623272D-06 Lambda=-6.53435287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06837583 RMS(Int)= 0.00415432 Iteration 2 RMS(Cart)= 0.01069694 RMS(Int)= 0.00008349 Iteration 3 RMS(Cart)= 0.00011545 RMS(Int)= 0.00005847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83689 -0.00018 0.00000 -0.00181 -0.00181 2.83508 R2 2.72048 -0.00004 0.00000 -0.00021 -0.00021 2.72027 R3 2.06675 0.00006 0.00000 -0.00037 -0.00037 2.06638 R4 2.80721 -0.00009 0.00000 0.00160 0.00160 2.80881 R5 2.72326 -0.00028 0.00000 0.00028 0.00028 2.72354 R6 2.04840 0.00012 0.00000 0.00014 0.00014 2.04854 R7 2.55997 0.00266 0.00000 0.00321 0.00321 2.56318 R8 2.29421 -0.00007 0.00000 -0.00111 -0.00111 2.29310 R9 2.71557 0.00101 0.00000 0.00170 0.00170 2.71727 R10 2.56810 -0.00049 0.00000 -0.00047 -0.00047 2.56762 R11 2.29061 -0.00015 0.00000 0.00076 0.00076 2.29137 R12 2.69925 0.00018 0.00000 0.00143 0.00143 2.70068 R13 2.06534 -0.00055 0.00000 -0.00212 -0.00212 2.06322 R14 2.06712 0.00002 0.00000 0.00047 0.00047 2.06760 R15 2.05960 0.00036 0.00000 0.00117 0.00117 2.06077 R16 2.06512 0.00003 0.00000 0.00048 0.00048 2.06560 R17 2.06506 -0.00018 0.00000 -0.00031 -0.00031 2.06475 R18 2.06701 0.00016 0.00000 -0.00073 -0.00073 2.06628 R19 2.05755 -0.00002 0.00000 -0.00007 -0.00007 2.05748 R20 2.57645 -0.00042 0.00000 -0.00082 -0.00082 2.57563 R21 2.05438 0.00009 0.00000 -0.00008 -0.00008 2.05430 A1 2.28645 -0.00028 0.00000 -0.00050 -0.00050 2.28595 A2 1.87599 0.00021 0.00000 0.00062 0.00061 1.87661 A3 2.07993 0.00002 0.00000 0.00070 0.00070 2.08063 A4 2.17444 -0.00065 0.00000 -0.00215 -0.00216 2.17228 A5 1.95686 0.00042 0.00000 0.00391 0.00390 1.96076 A6 2.08048 0.00021 0.00000 0.00093 0.00092 2.08140 A7 1.95216 -0.00144 0.00000 -0.00632 -0.00632 1.94584 A8 2.17335 -0.00087 0.00000 -0.00389 -0.00389 2.16946 A9 2.15754 0.00232 0.00000 0.01024 0.01024 2.16778 A10 1.99395 0.00498 0.00000 0.02186 0.02186 2.01581 A11 2.14893 -0.00002 0.00000 0.00806 0.00775 2.15668 A12 2.07452 -0.00020 0.00000 -0.00550 -0.00581 2.06872 A13 2.05934 0.00023 0.00000 -0.00135 -0.00166 2.05768 A14 2.19497 -0.00157 0.00000 -0.00515 -0.00515 2.18982 A15 1.93071 -0.00091 0.00000 -0.00989 -0.00989 1.92082 A16 1.93174 -0.00093 0.00000 -0.00647 -0.00647 1.92527 A17 1.83730 0.00140 0.00000 0.00984 0.00985 1.84715 A18 1.89800 0.00076 0.00000 0.00988 0.00986 1.90786 A19 1.93550 -0.00004 0.00000 0.00036 0.00038 1.93588 A20 1.93053 -0.00031 0.00000 -0.00417 -0.00415 1.92638 A21 1.83421 0.00003 0.00000 0.00250 0.00250 1.83671 A22 1.93801 -0.00001 0.00000 -0.00182 -0.00182 1.93619 A23 1.95582 -0.00008 0.00000 -0.00042 -0.00042 1.95540 A24 1.91409 -0.00007 0.00000 -0.00101 -0.00101 1.91309 A25 1.90657 0.00011 0.00000 0.00082 0.00082 1.90738 A26 1.91336 0.00001 0.00000 0.00003 0.00003 1.91339 A27 2.17440 0.00021 0.00000 -0.00010 -0.00011 2.17429 A28 1.84900 -0.00042 0.00000 0.00077 0.00076 1.84975 A29 2.25398 0.00022 0.00000 0.00023 0.00022 2.25420 A30 1.82608 -0.00053 0.00000 -0.00035 -0.00035 1.82573 A31 2.19108 0.00029 0.00000 -0.00032 -0.00032 2.19076 A32 2.26549 0.00023 0.00000 0.00053 0.00052 2.26601 D1 0.17943 -0.00053 0.00000 -0.08675 -0.08673 0.09270 D2 -2.99297 -0.00004 0.00000 -0.03992 -0.03994 -3.03291 D3 -2.64804 -0.00037 0.00000 -0.09000 -0.08998 -2.73802 D4 0.46275 0.00012 0.00000 -0.04316 -0.04318 0.41956 D5 -2.10549 -0.00007 0.00000 -0.00627 -0.00627 -2.11176 D6 1.14269 -0.00016 0.00000 -0.01448 -0.01448 1.12821 D7 0.69183 -0.00022 0.00000 -0.00275 -0.00275 0.68908 D8 -2.34318 -0.00031 0.00000 -0.01097 -0.01097 -2.35415 D9 0.17972 0.00001 0.00000 -0.03629 -0.03629 0.14344 D10 -2.97942 0.00017 0.00000 -0.03447 -0.03447 -3.01389 D11 2.91855 0.00003 0.00000 -0.02869 -0.02868 2.88987 D12 -0.24059 0.00019 0.00000 -0.02687 -0.02687 -0.26746 D13 -2.46657 0.00024 0.00000 0.01227 0.01226 -2.45430 D14 0.64281 -0.00001 0.00000 0.00818 0.00818 0.65099 D15 1.10405 0.00019 0.00000 0.00362 0.00362 1.10767 D16 -2.06976 -0.00006 0.00000 -0.00046 -0.00046 -2.07022 D17 3.13886 -0.00039 0.00000 -0.04319 -0.04318 3.09568 D18 0.01463 -0.00051 0.00000 -0.04482 -0.04483 -0.03020 D19 -0.91469 -0.00027 0.00000 -0.05349 -0.05351 -0.96820 D20 1.19024 -0.00053 0.00000 -0.05189 -0.05187 1.13838 D21 -3.00650 -0.00056 0.00000 -0.05448 -0.05447 -3.06098 D22 0.21377 0.00066 0.00000 0.22034 0.22038 0.43415 D23 -2.89726 0.00018 0.00000 0.17396 0.17393 -2.72334 D24 2.72389 -0.00012 0.00000 -0.14290 -0.14290 2.58099 D25 -1.49097 -0.00018 0.00000 -0.14358 -0.14358 -1.63455 D26 0.65527 -0.00024 0.00000 -0.14518 -0.14518 0.51009 D27 0.29367 -0.00016 0.00000 0.00022 0.00022 0.29388 D28 -2.81380 0.00011 0.00000 0.00457 0.00457 -2.80923 D29 -2.73475 -0.00025 0.00000 -0.00848 -0.00848 -2.74324 D30 0.44096 0.00002 0.00000 -0.00413 -0.00413 0.43683 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.250541 0.001800 NO RMS Displacement 0.074183 0.001200 NO Predicted change in Energy=-3.840232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839011 -0.934678 0.222512 2 6 0 0.259717 -1.350636 -0.084381 3 6 0 1.478380 -0.586987 0.291064 4 8 0 1.852792 0.266907 -0.694048 5 6 0 -1.506453 0.348321 0.925431 6 8 0 -1.058433 1.460685 0.286630 7 6 0 2.991101 1.093719 -0.396995 8 1 0 2.816486 1.654597 0.523318 9 1 0 3.887877 0.477776 -0.280741 10 1 0 3.100385 1.766557 -1.248208 11 6 0 -1.296514 1.781477 -1.085537 12 1 0 -1.345271 2.872881 -1.121095 13 1 0 -0.476573 1.430259 -1.716532 14 1 0 -2.241439 1.365845 -1.446032 15 6 0 -1.684336 -1.324018 -1.154682 16 1 0 -2.500332 -1.638502 -1.803278 17 6 0 -0.342517 -1.333247 -1.393647 18 1 0 0.197100 -1.296924 -2.336651 19 1 0 -2.536530 -1.487081 0.858140 20 1 0 0.090017 -2.201472 0.565556 21 8 0 2.056198 -0.699777 1.352136 22 8 0 -1.626860 0.396192 2.131030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161449 0.000000 3 C 3.336266 1.486358 0.000000 4 O 3.989147 2.350750 1.356379 0.000000 5 C 1.500259 2.650572 3.191621 3.730129 0.000000 6 O 2.520154 3.127090 3.260122 3.295765 1.358728 7 C 5.275241 3.678731 2.363582 1.437918 4.746832 8 H 5.335587 3.992217 2.620910 2.082396 4.533856 9 H 5.919927 4.067578 2.695618 2.087309 5.529050 10 H 5.818704 4.375018 3.246448 2.027938 5.287632 11 C 3.063135 3.637898 3.899319 3.516435 2.478307 12 H 4.067746 4.635607 4.683789 4.147418 3.253867 13 H 3.347992 3.307478 3.452761 2.797285 3.034998 14 H 2.870259 3.935624 4.546218 4.305330 2.683169 15 C 1.439504 2.219368 3.554739 3.905701 2.674926 16 H 2.244222 3.264252 4.617585 4.879617 3.518680 17 C 2.238374 1.441237 2.590525 2.805230 3.092012 18 H 3.290332 2.253780 3.008417 2.808029 4.031142 19 H 1.093483 2.953974 4.153462 4.975129 2.105774 20 H 2.333152 1.084038 2.146966 3.284337 3.029797 21 O 4.062497 2.390511 1.213454 2.272162 3.738057 22 O 2.336379 3.393910 3.740939 4.483944 1.212542 6 7 8 9 10 6 O 0.000000 7 C 4.123194 0.000000 8 H 3.886981 1.091810 0.000000 9 H 5.074840 1.094124 1.783058 0.000000 10 H 4.443541 1.090513 1.797621 1.793626 0.000000 11 C 1.429137 4.396674 4.418290 5.406037 4.399932 12 H 2.014513 4.742769 4.637730 5.816232 4.583009 13 H 2.086180 3.725480 3.988922 4.692243 3.623128 14 H 2.100146 5.343595 5.435469 6.301990 5.360484 15 C 3.197453 5.317825 5.652012 5.921131 5.696838 16 H 4.006463 6.292734 6.672788 6.899707 6.578036 17 C 3.337952 4.242227 4.751976 4.734406 4.635031 18 H 4.007790 4.157389 4.873611 4.582375 4.358748 19 H 3.346747 6.228210 6.215869 6.814009 6.840883 20 H 3.848134 4.494561 4.722784 4.724228 5.300690 21 O 3.937490 2.673972 2.609225 2.721757 3.732950 22 O 2.204102 5.310651 4.889953 6.019602 5.970259 11 12 13 14 15 11 C 0.000000 12 H 1.093070 0.000000 13 H 1.092617 1.786152 0.000000 14 H 1.093430 1.783216 1.786637 0.000000 15 C 3.130382 4.210707 3.059479 2.762356 0.000000 16 H 3.696023 4.706603 3.677011 3.036568 1.088772 17 C 3.272087 4.332587 2.785532 3.300567 1.362963 18 H 3.643175 4.609095 2.876788 3.718873 2.222069 19 H 3.999874 4.934140 4.402639 3.679058 2.191866 20 H 4.529069 5.536597 4.326479 4.712528 2.622494 21 O 4.831103 5.518220 4.513170 5.528673 4.545923 22 O 3.517733 4.097511 4.146829 3.756768 3.709222 16 17 18 19 20 16 H 0.000000 17 C 2.217463 0.000000 18 H 2.770794 1.087090 0.000000 19 H 2.665968 3.147682 4.208989 0.000000 20 H 3.555027 2.186178 3.041789 2.737647 0.000000 21 O 5.621370 3.700600 4.173725 4.685833 2.596087 22 O 4.514611 4.130840 5.114064 2.448360 3.485145 21 22 21 O 0.000000 22 O 3.920809 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 -1.884896 -0.799987 0.291777 2 6 0 0.198730 -1.361067 0.167063 3 6 0 1.441127 -0.599074 0.458741 4 8 0 1.900035 0.043923 -0.643856 5 6 0 -1.511454 0.572432 0.769044 6 8 0 -0.978836 1.528712 -0.035934 7 6 0 3.068791 0.857464 -0.444436 8 1 0 2.888456 1.583309 0.350975 9 1 0 3.925558 0.232082 -0.176189 10 1 0 3.248048 1.359102 -1.395984 11 6 0 -1.144570 1.606122 -1.453317 12 1 0 -1.132672 2.674071 -1.686010 13 1 0 -0.320481 1.108899 -1.970482 14 1 0 -2.095583 1.176084 -1.779248 15 6 0 -1.697039 -1.439211 -0.984261 16 1 0 -2.502505 -1.828053 -1.605109 17 6 0 -0.349269 -1.553503 -1.151962 18 1 0 0.228503 -1.713640 -2.058770 19 1 0 -2.635984 -1.195249 0.981226 20 1 0 -0.042467 -2.071258 0.949746 21 8 0 1.969442 -0.544215 1.549770 22 8 0 -1.676816 0.843531 1.939265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539195 0.7385733 0.7140039 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 728.7815427906 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= 1.16D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.005388 0.008029 0.009146 Ang= -1.53 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) = -611.654578575 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 0.000674680 0.000186800 -0.000224148 2 6 -0.000003674 -0.000271158 -0.000335430 3 6 0.000571506 -0.000212769 -0.000671280 4 8 -0.001113825 0.001043053 -0.000346066 5 6 -0.000483026 -0.000191039 0.001615803 6 8 0.000834945 0.000767211 -0.000433818 7 6 0.000226008 -0.002061468 0.000189598 8 1 0.000310982 0.000406742 0.000377313 9 1 -0.000052899 0.000427015 0.000492175 10 1 -0.000430864 -0.000220392 0.000004206 11 6 -0.000347689 -0.001325394 0.000140734 12 1 -0.000103195 -0.000057050 -0.000445210 13 1 0.000266356 -0.000508287 -0.000002812 14 1 -0.000306803 -0.000443858 -0.000080045 15 6 -0.000300654 0.001448313 -0.000311874 16 1 0.000002013 0.000011336 -0.000006144 17 6 0.000461827 0.000418887 0.000123569 18 1 -0.000008745 0.000125951 -0.000025147 19 1 -0.000193894 0.000131250 -0.000079927 20 1 -0.000077748 0.000015513 0.000048583 21 8 0.000338588 0.000663405 -0.000061153 22 8 -0.000263889 -0.000354061 0.000031073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061468 RMS 0.000550774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007515286 RMS 0.001484713 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17708 0.00201 0.00255 0.00436 0.01107 Eigenvalues --- 0.01501 0.01917 0.01998 0.02487 0.02778 Eigenvalues --- 0.02842 0.05972 0.06786 0.07058 0.08464 Eigenvalues --- 0.08507 0.08637 0.08968 0.10159 0.10506 Eigenvalues --- 0.11089 0.12384 0.12808 0.13147 0.13476 Eigenvalues --- 0.15267 0.17920 0.18631 0.18679 0.18911 Eigenvalues --- 0.19438 0.20054 0.20812 0.21488 0.24186 Eigenvalues --- 0.24265 0.25440 0.28732 0.29615 0.32675 Eigenvalues --- 0.33045 0.33221 0.33377 0.33940 0.34123 Eigenvalues --- 0.34249 0.34361 0.35804 0.35929 0.37983 Eigenvalues --- 0.38464 0.39776 0.40672 0.41233 0.43281 Eigenvalues --- 0.53862 0.56990 0.78241 0.88388 0.90603 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38313 0.37777 -0.29976 -0.29639 -0.25162 D16 A27 D13 D8 A31 1 -0.24235 -0.20358 -0.20128 -0.19952 -0.19161 RFO step: Lambda0=4.081445944D-07 Lambda=-4.80209499D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04664955 RMS(Int)= 0.00098453 Iteration 2 RMS(Cart)= 0.00180079 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83508 -0.00151 0.00000 -0.00026 -0.00026 2.83482 R2 2.72027 0.00001 0.00000 -0.00020 -0.00020 2.72007 R3 2.06638 0.00001 0.00000 0.00013 0.00013 2.06651 R4 2.80881 -0.00010 0.00000 -0.00099 -0.00099 2.80782 R5 2.72354 -0.00037 0.00000 -0.00099 -0.00099 2.72255 R6 2.04854 0.00003 0.00000 0.00005 0.00005 2.04858 R7 2.56318 -0.00107 0.00000 -0.00068 -0.00068 2.56250 R8 2.29310 0.00005 0.00000 0.00051 0.00051 2.29360 R9 2.71727 -0.00057 0.00000 -0.00098 -0.00098 2.71630 R10 2.56762 -0.00079 0.00000 0.00349 0.00349 2.57111 R11 2.29137 0.00004 0.00000 -0.00113 -0.00113 2.29024 R12 2.70068 -0.00007 0.00000 -0.00088 -0.00088 2.69980 R13 2.06322 0.00048 0.00000 0.00213 0.00213 2.06535 R14 2.06760 -0.00023 0.00000 -0.00161 -0.00161 2.06598 R15 2.06077 -0.00018 0.00000 -0.00031 -0.00031 2.06047 R16 2.06560 -0.00004 0.00000 0.00009 0.00009 2.06569 R17 2.06475 0.00036 0.00000 0.00116 0.00116 2.06591 R18 2.06628 0.00046 0.00000 0.00000 0.00000 2.06629 R19 2.05748 0.00000 0.00000 0.00005 0.00005 2.05753 R20 2.57563 0.00025 0.00000 0.00120 0.00120 2.57683 R21 2.05430 0.00002 0.00000 -0.00001 -0.00001 2.05429 A1 2.28595 -0.00376 0.00000 -0.00558 -0.00560 2.28035 A2 1.87661 0.00184 0.00000 0.00123 0.00121 1.87782 A3 2.08063 0.00160 0.00000 0.00151 0.00149 2.08212 A4 2.17228 -0.00014 0.00000 0.00048 0.00048 2.17276 A5 1.96076 0.00010 0.00000 -0.00090 -0.00090 1.95986 A6 2.08140 0.00003 0.00000 0.00033 0.00033 2.08173 A7 1.94584 0.00048 0.00000 0.00236 0.00236 1.94820 A8 2.16946 0.00057 0.00000 0.00125 0.00125 2.17071 A9 2.16778 -0.00105 0.00000 -0.00364 -0.00364 2.16414 A10 2.01581 -0.00286 0.00000 -0.00862 -0.00862 2.00719 A11 2.15668 -0.00728 0.00000 -0.01079 -0.01085 2.14583 A12 2.06872 0.00317 0.00000 0.00695 0.00689 2.07561 A13 2.05768 0.00411 0.00000 0.00412 0.00406 2.06174 A14 2.18982 -0.00752 0.00000 -0.00352 -0.00352 2.18630 A15 1.92082 0.00054 0.00000 0.00236 0.00236 1.92318 A16 1.92527 0.00068 0.00000 0.00420 0.00420 1.92946 A17 1.84715 -0.00081 0.00000 -0.00312 -0.00312 1.84403 A18 1.90786 -0.00055 0.00000 -0.00492 -0.00492 1.90294 A19 1.93588 -0.00008 0.00000 -0.00318 -0.00318 1.93269 A20 1.92638 0.00025 0.00000 0.00489 0.00489 1.93127 A21 1.83671 0.00101 0.00000 0.00271 0.00271 1.83941 A22 1.93619 -0.00063 0.00000 -0.00245 -0.00245 1.93374 A23 1.95540 -0.00037 0.00000 0.00086 0.00085 1.95625 A24 1.91309 0.00012 0.00000 0.00122 0.00122 1.91431 A25 1.90738 0.00001 0.00000 -0.00066 -0.00067 1.90672 A26 1.91339 -0.00009 0.00000 -0.00147 -0.00147 1.91192 A27 2.17429 -0.00008 0.00000 0.00043 0.00043 2.17471 A28 1.84975 0.00020 0.00000 -0.00047 -0.00047 1.84928 A29 2.25420 -0.00009 0.00000 -0.00029 -0.00030 2.25390 A30 1.82573 0.00008 0.00000 0.00083 0.00083 1.82656 A31 2.19076 -0.00001 0.00000 -0.00021 -0.00021 2.19055 A32 2.26601 -0.00006 0.00000 -0.00061 -0.00061 2.26540 D1 0.09270 -0.00073 0.00000 0.01540 0.01541 0.10810 D2 -3.03291 -0.00105 0.00000 -0.00574 -0.00574 -3.03865 D3 -2.73802 -0.00004 0.00000 0.02554 0.02554 -2.71248 D4 0.41956 -0.00036 0.00000 0.00440 0.00439 0.42396 D5 -2.11176 0.00046 0.00000 0.01079 0.01079 -2.10096 D6 1.12821 0.00007 0.00000 0.01413 0.01413 1.14234 D7 0.68908 -0.00041 0.00000 -0.00056 -0.00056 0.68851 D8 -2.35415 -0.00080 0.00000 0.00278 0.00277 -2.35137 D9 0.14344 0.00017 0.00000 -0.00314 -0.00314 0.14030 D10 -3.01389 0.00006 0.00000 -0.00505 -0.00505 -3.01894 D11 2.88987 0.00013 0.00000 -0.00335 -0.00335 2.88652 D12 -0.26746 0.00002 0.00000 -0.00526 -0.00526 -0.27272 D13 -2.45430 -0.00007 0.00000 -0.00500 -0.00500 -2.45930 D14 0.65099 0.00005 0.00000 -0.00485 -0.00485 0.64614 D15 1.10767 -0.00005 0.00000 -0.00453 -0.00453 1.10314 D16 -2.07022 0.00007 0.00000 -0.00438 -0.00438 -2.07460 D17 3.09568 0.00046 0.00000 0.03154 0.03155 3.12722 D18 -0.03020 0.00056 0.00000 0.03340 0.03339 0.00320 D19 -0.96820 -0.00033 0.00000 -0.08015 -0.08016 -1.04836 D20 1.13838 -0.00023 0.00000 -0.08205 -0.08205 1.05633 D21 -3.06098 -0.00005 0.00000 -0.07580 -0.07580 -3.13678 D22 0.43415 -0.00150 0.00000 -0.07729 -0.07727 0.35688 D23 -2.72334 -0.00119 0.00000 -0.05625 -0.05626 -2.77960 D24 2.58099 0.00003 0.00000 0.01835 0.01835 2.59934 D25 -1.63455 0.00044 0.00000 0.02011 0.02011 -1.61445 D26 0.51009 -0.00040 0.00000 0.01704 0.01704 0.52713 D27 0.29388 0.00049 0.00000 0.00106 0.00106 0.29495 D28 -2.80923 0.00036 0.00000 0.00089 0.00089 -2.80834 D29 -2.74324 0.00007 0.00000 0.00455 0.00455 -2.73869 D30 0.43683 -0.00006 0.00000 0.00438 0.00438 0.44121 Item Value Threshold Converged? Maximum Force 0.007515 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.150753 0.001800 NO RMS Displacement 0.046147 0.001200 NO Predicted change in Energy=-2.478488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836617 -0.929725 0.232276 2 6 0 0.262722 -1.331830 -0.096643 3 6 0 1.483775 -0.574885 0.282523 4 8 0 1.855959 0.293054 -0.690588 5 6 0 -1.516962 0.351153 0.944690 6 8 0 -1.112985 1.477302 0.296808 7 6 0 3.021814 1.078536 -0.390718 8 1 0 2.850745 1.680703 0.505183 9 1 0 3.888005 0.432202 -0.225782 10 1 0 3.178336 1.716800 -1.260768 11 6 0 -1.323606 1.752004 -1.089296 12 1 0 -1.417932 2.838835 -1.158592 13 1 0 -0.470228 1.417747 -1.685263 14 1 0 -2.238091 1.286070 -1.466415 15 6 0 -1.689977 -1.294453 -1.152405 16 1 0 -2.508407 -1.604352 -1.800180 17 6 0 -0.349121 -1.293180 -1.400408 18 1 0 0.183475 -1.237212 -2.346430 19 1 0 -2.524818 -1.497002 0.865073 20 1 0 0.098404 -2.193203 0.540717 21 8 0 2.067399 -0.700626 1.339260 22 8 0 -1.626103 0.393955 2.150949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162660 0.000000 3 C 3.339676 1.485834 0.000000 4 O 3.997747 2.351897 1.356017 0.000000 5 C 1.500121 2.661594 3.209428 3.748880 0.000000 6 O 2.514277 3.152554 3.309809 3.345448 1.360573 7 C 5.293920 3.675450 2.356400 1.437402 4.786741 8 H 5.372166 4.016890 2.646858 2.084475 4.586691 9 H 5.902199 4.033752 2.655733 2.089167 5.530844 10 H 5.863704 4.376087 3.241158 2.025053 5.364220 11 C 3.033382 3.607191 3.895855 3.520957 2.477270 12 H 4.038794 4.620258 4.706400 4.173535 3.259166 13 H 3.324846 3.259004 3.414805 2.768657 3.024885 14 H 2.820724 3.870884 4.513781 4.283600 2.684683 15 C 1.439399 2.220150 3.556613 3.912431 2.671284 16 H 2.244393 3.264271 4.618979 4.886617 3.513015 17 C 2.238392 1.440711 2.589925 2.807554 3.093084 18 H 3.290143 2.253170 3.006800 2.807263 4.030615 19 H 1.093553 2.953399 4.154333 4.981525 2.106607 20 H 2.331484 1.084063 2.145896 3.284294 3.040781 21 O 4.064386 2.391044 1.213722 2.269887 3.756270 22 O 2.340460 3.405534 3.755131 4.495472 1.211943 6 7 8 9 10 6 O 0.000000 7 C 4.210495 0.000000 8 H 3.974411 1.092935 0.000000 9 H 5.135682 1.093270 1.780161 0.000000 10 H 4.571525 1.090351 1.796441 1.795833 0.000000 11 C 1.428673 4.452443 4.469077 5.445037 4.505344 12 H 2.016173 4.837316 4.725571 5.900423 4.732345 13 H 2.084535 3.739689 3.986987 4.700594 3.685330 14 H 2.100331 5.372783 5.471671 6.308511 5.437417 15 C 3.180529 5.330312 5.676029 5.912178 5.725370 16 H 3.980094 6.306173 6.695281 6.894952 6.607576 17 C 3.337604 4.243550 4.765962 4.723338 4.639228 18 H 4.004510 4.152549 4.874448 4.583408 4.344426 19 H 3.341061 6.243039 6.254919 6.784990 6.882855 20 H 3.872927 4.485329 4.752240 4.673473 5.293341 21 O 3.993109 2.658787 2.641977 2.654668 3.719983 22 O 2.207889 5.341522 4.940287 6.004640 6.039236 11 12 13 14 15 11 C 0.000000 12 H 1.093116 0.000000 13 H 1.093233 1.787461 0.000000 14 H 1.093433 1.782834 1.786217 0.000000 15 C 3.069057 4.142236 3.021218 2.656715 0.000000 16 H 3.629632 4.619814 3.646980 2.922158 1.088796 17 C 3.212407 4.274855 2.728541 3.197670 1.363599 18 H 3.575904 4.537579 2.813055 3.606294 2.222340 19 H 3.977249 4.911202 4.384213 3.641915 2.192762 20 H 4.499302 5.523435 4.279871 4.646841 2.621587 21 O 4.838615 5.560088 4.480491 5.509629 4.547405 22 O 3.526328 4.119932 4.135302 3.775676 3.710384 16 17 18 19 20 16 H 0.000000 17 C 2.217918 0.000000 18 H 2.771175 1.087083 0.000000 19 H 2.667465 3.147635 4.209050 0.000000 20 H 3.552747 2.185929 3.042495 2.733349 0.000000 21 O 5.622348 3.700874 4.173895 4.684819 2.596613 22 O 4.514766 4.133914 5.114851 2.457007 3.501451 21 22 21 O 0.000000 22 O 3.936865 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 -1.872732 -0.797348 0.346412 2 6 0 0.217636 -1.339247 0.228909 3 6 0 1.455576 -0.557160 0.480992 4 8 0 1.907200 0.041480 -0.648808 5 6 0 -1.524078 0.604009 0.752617 6 8 0 -1.042249 1.529388 -0.120694 7 6 0 3.094636 0.834386 -0.483219 8 1 0 2.914662 1.637566 0.235821 9 1 0 3.922582 0.215746 -0.126807 10 1 0 3.316176 1.242062 -1.469924 11 6 0 -1.182601 1.474502 -1.541397 12 1 0 -1.223812 2.516458 -1.869317 13 1 0 -0.321660 0.978706 -1.997604 14 1 0 -2.101237 0.964685 -1.844366 15 6 0 -1.686027 -1.485160 -0.904159 16 1 0 -2.490432 -1.911089 -1.501649 17 6 0 -0.337444 -1.589709 -1.076773 18 1 0 0.235756 -1.778518 -1.980952 19 1 0 -2.611870 -1.173804 1.059022 20 1 0 -0.012361 -2.018466 1.041900 21 8 0 1.988674 -0.448881 1.565982 22 8 0 -1.680825 0.935640 1.907718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635583 0.7305429 0.7096167 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 728.3354160753 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= 1.16D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.027217 -0.001163 -0.004713 Ang= 3.17 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) = -611.654813284 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000723298 -0.000290064 0.000282043 2 6 -0.000271150 0.000015554 -0.000000539 3 6 0.000035598 0.000105502 0.000202936 4 8 -0.000223662 0.000113342 -0.000155523 5 6 -0.000802793 0.000849413 -0.000734245 6 8 0.000609988 -0.000246822 0.000904119 7 6 -0.000058486 0.000082962 0.000209256 8 1 0.000015657 -0.000002578 -0.000044401 9 1 0.000075885 -0.000041932 0.000023903 10 1 -0.000037792 -0.000101393 -0.000019329 11 6 -0.000182304 -0.000369895 -0.000314534 12 1 0.000146241 0.000031197 -0.000031102 13 1 -0.000183894 0.000032504 0.000090455 14 1 -0.000105045 -0.000055249 -0.000018009 15 6 0.000272799 0.000057187 -0.000038836 16 1 0.000017688 0.000002617 0.000001884 17 6 -0.000101571 -0.000100453 -0.000038031 18 1 0.000022650 0.000074010 -0.000041540 19 1 -0.000217164 0.000064769 -0.000106187 20 1 -0.000115881 0.000051798 0.000072741 21 8 0.000135203 -0.000073102 -0.000221335 22 8 0.000244733 -0.000199367 -0.000023727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904119 RMS 0.000271053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382030 RMS 0.000249766 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17698 0.00120 0.00270 0.00498 0.01107 Eigenvalues --- 0.01498 0.01982 0.02006 0.02511 0.02800 Eigenvalues --- 0.02991 0.05992 0.06843 0.07080 0.08464 Eigenvalues --- 0.08508 0.08639 0.08968 0.10162 0.10506 Eigenvalues --- 0.11089 0.12389 0.12808 0.13162 0.13477 Eigenvalues --- 0.15268 0.17945 0.18636 0.18680 0.18910 Eigenvalues --- 0.19435 0.20062 0.20829 0.21490 0.24186 Eigenvalues --- 0.24266 0.25441 0.28757 0.29608 0.32679 Eigenvalues --- 0.33046 0.33221 0.33379 0.33942 0.34123 Eigenvalues --- 0.34249 0.34361 0.35804 0.35934 0.37983 Eigenvalues --- 0.38464 0.39783 0.40675 0.41247 0.43285 Eigenvalues --- 0.53865 0.57022 0.78149 0.88391 0.90604 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38311 0.37747 -0.30139 -0.29577 -0.25299 D16 A27 D13 D8 A31 1 -0.24175 -0.20348 -0.20089 -0.19969 -0.19146 RFO step: Lambda0=1.806467502D-06 Lambda=-7.63959891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02847053 RMS(Int)= 0.00056301 Iteration 2 RMS(Cart)= 0.00062788 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83482 -0.00008 0.00000 0.00137 0.00137 2.83618 R2 2.72007 -0.00002 0.00000 -0.00065 -0.00065 2.71942 R3 2.06651 0.00004 0.00000 0.00031 0.00031 2.06683 R4 2.80782 -0.00001 0.00000 0.00098 0.00098 2.80879 R5 2.72255 -0.00013 0.00000 -0.00066 -0.00066 2.72189 R6 2.04858 0.00002 0.00000 -0.00014 -0.00014 2.04844 R7 2.56250 -0.00004 0.00000 -0.00129 -0.00129 2.56122 R8 2.29360 -0.00012 0.00000 -0.00010 -0.00010 2.29350 R9 2.71630 0.00000 0.00000 0.00006 0.00006 2.71636 R10 2.57111 -0.00072 0.00000 -0.00283 -0.00283 2.56828 R11 2.29024 -0.00005 0.00000 0.00034 0.00034 2.29058 R12 2.69980 0.00024 0.00000 0.00193 0.00193 2.70173 R13 2.06535 -0.00004 0.00000 0.00074 0.00074 2.06609 R14 2.06598 0.00009 0.00000 -0.00067 -0.00067 2.06531 R15 2.06047 -0.00005 0.00000 -0.00019 -0.00019 2.06027 R16 2.06569 0.00002 0.00000 0.00012 0.00012 2.06580 R17 2.06591 -0.00020 0.00000 -0.00147 -0.00147 2.06444 R18 2.06629 0.00012 0.00000 0.00020 0.00020 2.06649 R19 2.05753 -0.00001 0.00000 0.00001 0.00001 2.05753 R20 2.57683 -0.00051 0.00000 -0.00019 -0.00019 2.57663 R21 2.05429 0.00005 0.00000 0.00022 0.00022 2.05451 A1 2.28035 -0.00036 0.00000 0.00000 0.00000 2.28035 A2 1.87782 0.00026 0.00000 0.00020 0.00020 1.87802 A3 2.08212 0.00006 0.00000 -0.00129 -0.00130 2.08082 A4 2.17276 -0.00028 0.00000 -0.00338 -0.00338 2.16938 A5 1.95986 0.00021 0.00000 0.00236 0.00236 1.96222 A6 2.08173 0.00007 0.00000 0.00066 0.00066 2.08239 A7 1.94820 -0.00014 0.00000 -0.00175 -0.00175 1.94645 A8 2.17071 0.00019 0.00000 0.00215 0.00215 2.17285 A9 2.16414 -0.00005 0.00000 -0.00040 -0.00040 2.16374 A10 2.00719 -0.00029 0.00000 -0.00268 -0.00268 2.00452 A11 2.14583 -0.00035 0.00000 0.00103 0.00101 2.14684 A12 2.07561 0.00004 0.00000 -0.00186 -0.00188 2.07373 A13 2.06174 0.00031 0.00000 0.00088 0.00087 2.06260 A14 2.18630 -0.00138 0.00000 -0.00597 -0.00597 2.18033 A15 1.92318 0.00006 0.00000 -0.00131 -0.00131 1.92187 A16 1.92946 0.00003 0.00000 0.00201 0.00201 1.93148 A17 1.84403 -0.00014 0.00000 -0.00133 -0.00133 1.84270 A18 1.90294 0.00000 0.00000 -0.00029 -0.00029 1.90265 A19 1.93269 0.00005 0.00000 -0.00179 -0.00180 1.93090 A20 1.93127 0.00000 0.00000 0.00270 0.00270 1.93397 A21 1.83941 0.00003 0.00000 0.00003 0.00003 1.83944 A22 1.93374 0.00000 0.00000 -0.00068 -0.00068 1.93306 A23 1.95625 -0.00002 0.00000 -0.00057 -0.00057 1.95569 A24 1.91431 -0.00007 0.00000 -0.00139 -0.00139 1.91291 A25 1.90672 0.00008 0.00000 0.00107 0.00107 1.90778 A26 1.91192 -0.00001 0.00000 0.00146 0.00146 1.91338 A27 2.17471 0.00022 0.00000 0.00024 0.00024 2.17495 A28 1.84928 -0.00044 0.00000 -0.00020 -0.00020 1.84909 A29 2.25390 0.00023 0.00000 0.00014 0.00014 2.25404 A30 1.82656 -0.00048 0.00000 -0.00049 -0.00049 1.82607 A31 2.19055 0.00024 0.00000 0.00005 0.00005 2.19060 A32 2.26540 0.00023 0.00000 0.00027 0.00027 2.26567 D1 0.10810 -0.00034 0.00000 0.00137 0.00138 0.10948 D2 -3.03865 0.00020 0.00000 0.01280 0.01280 -3.02585 D3 -2.71248 -0.00024 0.00000 0.00558 0.00558 -2.70690 D4 0.42396 0.00029 0.00000 0.01701 0.01700 0.44096 D5 -2.10096 -0.00008 0.00000 -0.00431 -0.00431 -2.10527 D6 1.14234 -0.00018 0.00000 -0.00604 -0.00605 1.13629 D7 0.68851 -0.00017 0.00000 -0.00866 -0.00866 0.67985 D8 -2.35137 -0.00027 0.00000 -0.01040 -0.01040 -2.36177 D9 0.14030 0.00015 0.00000 0.03802 0.03802 0.17832 D10 -3.01894 0.00016 0.00000 0.03818 0.03818 -2.98077 D11 2.88652 0.00017 0.00000 0.03734 0.03734 2.92386 D12 -0.27272 0.00018 0.00000 0.03749 0.03749 -0.23523 D13 -2.45930 0.00020 0.00000 0.00090 0.00090 -2.45840 D14 0.64614 0.00001 0.00000 -0.00355 -0.00355 0.64259 D15 1.10314 0.00015 0.00000 0.00136 0.00136 1.10451 D16 -2.07460 -0.00004 0.00000 -0.00309 -0.00309 -2.07769 D17 3.12722 -0.00005 0.00000 0.00612 0.00612 3.13335 D18 0.00320 -0.00007 0.00000 0.00594 0.00594 0.00914 D19 -1.04836 -0.00007 0.00000 -0.09176 -0.09175 -1.14011 D20 1.05633 -0.00002 0.00000 -0.09167 -0.09167 0.96466 D21 -3.13678 -0.00008 0.00000 -0.08815 -0.08815 3.05826 D22 0.35688 0.00044 0.00000 0.02814 0.02815 0.38503 D23 -2.77960 -0.00009 0.00000 0.01681 0.01680 -2.76279 D24 2.59934 0.00018 0.00000 -0.00588 -0.00588 2.59346 D25 -1.61445 0.00012 0.00000 -0.00787 -0.00787 -1.62232 D26 0.52713 0.00009 0.00000 -0.00687 -0.00687 0.52026 D27 0.29495 -0.00010 0.00000 0.00150 0.00150 0.29645 D28 -2.80834 0.00010 0.00000 0.00622 0.00622 -2.80212 D29 -2.73869 -0.00021 0.00000 -0.00035 -0.00035 -2.73903 D30 0.44121 0.00000 0.00000 0.00438 0.00438 0.44559 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.113040 0.001800 NO RMS Displacement 0.028476 0.001200 NO Predicted change in Energy=-3.853656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832445 -0.927049 0.229081 2 6 0 0.264070 -1.341726 -0.096674 3 6 0 1.488344 -0.587101 0.278736 4 8 0 1.832780 0.309299 -0.677700 5 6 0 -1.500815 0.352759 0.939465 6 8 0 -1.085588 1.472966 0.291540 7 6 0 3.004350 1.087919 -0.382070 8 1 0 2.819732 1.731749 0.482082 9 1 0 3.855472 0.437261 -0.165964 10 1 0 3.190984 1.686336 -1.274095 11 6 0 -1.324424 1.755763 -1.089404 12 1 0 -1.402892 2.844245 -1.153323 13 1 0 -0.490092 1.411681 -1.704993 14 1 0 -2.254565 1.304636 -1.445990 15 6 0 -1.686684 -1.296530 -1.154073 16 1 0 -2.506202 -1.603150 -1.802040 17 6 0 -0.345741 -1.302117 -1.400975 18 1 0 0.188257 -1.246241 -2.346348 19 1 0 -2.531366 -1.483864 0.859703 20 1 0 0.096208 -2.201538 0.541741 21 8 0 2.096282 -0.736791 1.318446 22 8 0 -1.599883 0.393386 2.146847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161816 0.000000 3 C 3.338513 1.486350 0.000000 4 O 3.972994 2.350388 1.355337 0.000000 5 C 1.500844 2.657006 3.202338 3.705397 0.000000 6 O 2.514312 3.145596 3.296841 3.287920 1.359074 7 C 5.275243 3.673385 2.353854 1.437436 4.752202 8 H 5.364323 4.038888 2.681606 2.083874 4.558282 9 H 5.862577 4.008462 2.617322 2.090343 5.469819 10 H 5.858682 4.372905 3.237095 2.024015 5.356421 11 C 3.032156 3.619843 3.908002 3.497098 2.473023 12 H 4.039581 4.627917 4.710008 4.137843 3.255281 13 H 3.318465 3.276690 3.441586 2.768811 3.022587 14 H 2.822139 3.894536 4.534613 4.276371 2.676678 15 C 1.439055 2.219365 3.554861 3.897723 2.671629 16 H 2.244218 3.263591 4.617183 4.873230 3.514574 17 C 2.237867 1.440361 2.587768 2.804593 3.090384 18 H 3.289066 2.252976 3.002625 2.812214 4.025709 19 H 1.093717 2.957925 4.159299 4.962339 2.107506 20 H 2.332762 1.083987 2.147934 3.287403 3.038601 21 O 4.081398 2.392804 1.213670 2.268995 3.777545 22 O 2.339970 3.393865 3.740099 4.446157 1.212121 6 7 8 9 10 6 O 0.000000 7 C 4.162884 0.000000 8 H 3.918519 1.093325 0.000000 9 H 5.069129 1.092917 1.780006 0.000000 10 H 4.559145 1.090249 1.795563 1.797133 0.000000 11 C 1.429693 4.436735 4.432174 5.424252 4.519717 12 H 2.017107 4.806588 4.662912 5.866757 4.739096 13 H 2.084350 3.750476 3.980035 4.711904 3.716374 14 H 2.100917 5.369830 5.445032 6.302647 5.461615 15 C 3.181387 5.318589 5.670561 5.890492 5.718701 16 H 3.982927 6.294788 6.686130 6.878294 6.599801 17 C 3.333627 4.239522 4.771841 4.711781 4.631995 18 H 3.996902 4.151755 4.877817 4.586581 4.331986 19 H 3.340048 6.228982 6.254359 6.747919 6.881028 20 H 3.867973 4.486785 4.784547 4.647169 5.290601 21 O 4.007724 2.654413 2.704917 2.583916 3.713648 22 O 2.207296 5.298750 4.908732 5.925531 6.027186 11 12 13 14 15 11 C 0.000000 12 H 1.093177 0.000000 13 H 1.092452 1.785996 0.000000 14 H 1.093541 1.783646 1.786590 0.000000 15 C 3.074396 4.150488 3.011603 2.678389 0.000000 16 H 3.631356 4.627899 3.628129 2.940292 1.088800 17 C 3.225761 4.286166 2.734587 3.231223 1.363496 18 H 3.588892 4.548312 2.817098 3.644859 2.222489 19 H 3.968742 4.904921 4.373630 3.628852 2.191774 20 H 4.509885 5.529961 4.294987 4.665883 2.621742 21 O 4.869476 5.583697 4.521775 5.544312 4.553844 22 O 3.522112 4.115415 4.135847 3.763969 3.709370 16 17 18 19 20 16 H 0.000000 17 C 2.217897 0.000000 18 H 2.771961 1.087201 0.000000 19 H 2.664533 3.149707 4.210888 0.000000 20 H 3.553015 2.185960 3.043374 2.742317 0.000000 21 O 5.627688 3.698422 4.163030 4.709956 2.597894 22 O 4.516777 4.127305 5.106332 2.459363 3.490949 21 22 21 O 0.000000 22 O 3.952870 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 -1.871445 -0.813201 0.304780 2 6 0 0.214256 -1.357904 0.141699 3 6 0 1.457627 -0.597049 0.432155 4 8 0 1.874170 0.106317 -0.648911 5 6 0 -1.507174 0.556666 0.798038 6 8 0 -1.020415 1.531015 -0.014854 7 6 0 3.068707 0.878986 -0.443272 8 1 0 2.883840 1.669335 0.289212 9 1 0 3.882000 0.243521 -0.083820 10 1 0 3.312165 1.306284 -1.416302 11 6 0 -1.199270 1.579292 -1.432495 12 1 0 -1.226697 2.642447 -1.685449 13 1 0 -0.360743 1.102140 -1.944988 14 1 0 -2.136022 1.109133 -1.744389 15 6 0 -1.695448 -1.421952 -0.987243 16 1 0 -2.505376 -1.804591 -1.606186 17 6 0 -0.348483 -1.521498 -1.174053 18 1 0 0.219307 -1.650663 -2.092170 19 1 0 -2.615631 -1.225237 0.992262 20 1 0 -0.013545 -2.087095 0.910734 21 8 0 2.022560 -0.587545 1.506285 22 8 0 -1.645305 0.809548 1.975410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612496 0.7350096 0.7132313 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 729.0290546714 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 -0.034093 -0.004590 0.000613 Ang= -3.94 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) = -611.654810015 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000191318 0.000111074 -0.000013151 2 6 0.000178606 0.000177903 0.000073074 3 6 -0.000597694 -0.000204273 0.000290426 4 8 0.000662632 -0.000170872 -0.000236005 5 6 -0.000030152 -0.000358302 0.000331675 6 8 0.000158716 0.000358219 -0.000277381 7 6 -0.000095432 0.000491517 -0.000110232 8 1 -0.000012548 -0.000120117 -0.000018704 9 1 0.000000275 -0.000068068 -0.000149810 10 1 0.000076221 0.000120789 0.000014234 11 6 -0.000048034 -0.000118032 0.000163363 12 1 -0.000042457 -0.000046397 -0.000013713 13 1 0.000091784 -0.000202190 -0.000141401 14 1 -0.000039469 -0.000042082 0.000010661 15 6 -0.000064437 0.000205146 -0.000117545 16 1 -0.000012333 0.000020788 -0.000005254 17 6 0.000013214 0.000196919 -0.000010607 18 1 -0.000021378 -0.000062705 0.000027051 19 1 0.000097569 -0.000031363 0.000042321 20 1 0.000088671 -0.000018302 0.000012768 21 8 -0.000031149 -0.000201563 0.000116803 22 8 -0.000181289 -0.000038088 0.000011427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662632 RMS 0.000184863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231209 RMS 0.000286968 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17690 0.00227 0.00259 0.00522 0.01122 Eigenvalues --- 0.01504 0.01994 0.02011 0.02519 0.02800 Eigenvalues --- 0.03019 0.05997 0.06850 0.07090 0.08464 Eigenvalues --- 0.08508 0.08640 0.08969 0.10162 0.10508 Eigenvalues --- 0.11090 0.12390 0.12808 0.13166 0.13476 Eigenvalues --- 0.15269 0.17948 0.18640 0.18681 0.18910 Eigenvalues --- 0.19438 0.20063 0.20831 0.21488 0.24189 Eigenvalues --- 0.24272 0.25441 0.28770 0.29604 0.32680 Eigenvalues --- 0.33046 0.33222 0.33380 0.33943 0.34123 Eigenvalues --- 0.34248 0.34361 0.35804 0.35936 0.37983 Eigenvalues --- 0.38465 0.39790 0.40680 0.41256 0.43298 Eigenvalues --- 0.53866 0.57044 0.77986 0.88391 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38290 0.37736 -0.30169 -0.29557 -0.25324 D16 A27 D13 D8 A31 1 -0.24202 -0.20342 -0.20082 -0.20035 -0.19128 RFO step: Lambda0=1.816087091D-06 Lambda=-4.86384618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01545026 RMS(Int)= 0.00023123 Iteration 2 RMS(Cart)= 0.00025258 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 -0.00036 0.00000 -0.00083 -0.00083 2.83535 R2 2.71942 0.00004 0.00000 0.00034 0.00034 2.71975 R3 2.06683 -0.00002 0.00000 -0.00015 -0.00015 2.06668 R4 2.80879 -0.00010 0.00000 -0.00052 -0.00052 2.80827 R5 2.72189 0.00010 0.00000 0.00027 0.00027 2.72216 R6 2.04844 0.00001 0.00000 0.00009 0.00009 2.04853 R7 2.56122 0.00068 0.00000 0.00124 0.00124 2.56245 R8 2.29350 0.00011 0.00000 -0.00001 -0.00001 2.29349 R9 2.71636 0.00015 0.00000 0.00002 0.00002 2.71638 R10 2.56828 0.00012 0.00000 0.00148 0.00148 2.56976 R11 2.29058 0.00003 0.00000 -0.00018 -0.00018 2.29039 R12 2.70173 -0.00010 0.00000 -0.00058 -0.00058 2.70115 R13 2.06609 -0.00008 0.00000 -0.00058 -0.00058 2.06550 R14 2.06531 0.00001 0.00000 0.00055 0.00055 2.06586 R15 2.06027 0.00007 0.00000 0.00011 0.00011 2.06038 R16 2.06580 -0.00004 0.00000 -0.00004 -0.00004 2.06577 R17 2.06444 0.00021 0.00000 0.00058 0.00058 2.06501 R18 2.06649 0.00005 0.00000 0.00002 0.00002 2.06651 R19 2.05753 0.00001 0.00000 -0.00002 -0.00002 2.05752 R20 2.57663 0.00026 0.00000 -0.00006 -0.00006 2.57657 R21 2.05451 -0.00004 0.00000 -0.00009 -0.00009 2.05442 A1 2.28035 -0.00059 0.00000 -0.00060 -0.00060 2.27975 A2 1.87802 0.00028 0.00000 0.00014 0.00014 1.87817 A3 2.08082 0.00028 0.00000 0.00061 0.00061 2.08144 A4 2.16938 0.00011 0.00000 0.00110 0.00110 2.17048 A5 1.96222 -0.00017 0.00000 -0.00116 -0.00116 1.96106 A6 2.08239 0.00003 0.00000 -0.00014 -0.00014 2.08224 A7 1.94645 0.00007 0.00000 0.00064 0.00064 1.94709 A8 2.17285 -0.00026 0.00000 -0.00099 -0.00099 2.17186 A9 2.16374 0.00019 0.00000 0.00036 0.00036 2.16411 A10 2.00452 0.00086 0.00000 0.00210 0.00210 2.00661 A11 2.14684 -0.00119 0.00000 -0.00110 -0.00110 2.14574 A12 2.07373 0.00049 0.00000 0.00088 0.00088 2.07460 A13 2.06260 0.00070 0.00000 0.00024 0.00024 2.06284 A14 2.18033 -0.00123 0.00000 0.00019 0.00019 2.18052 A15 1.92187 -0.00007 0.00000 0.00066 0.00066 1.92253 A16 1.93148 -0.00014 0.00000 -0.00129 -0.00129 1.93019 A17 1.84270 0.00021 0.00000 0.00074 0.00074 1.84344 A18 1.90265 0.00008 0.00000 0.00053 0.00053 1.90318 A19 1.93090 -0.00001 0.00000 0.00122 0.00122 1.93212 A20 1.93397 -0.00006 0.00000 -0.00187 -0.00188 1.93209 A21 1.83944 0.00009 0.00000 0.00027 0.00027 1.83970 A22 1.93306 0.00002 0.00000 0.00047 0.00047 1.93354 A23 1.95569 -0.00011 0.00000 -0.00008 -0.00008 1.95560 A24 1.91291 0.00009 0.00000 0.00062 0.00062 1.91354 A25 1.90778 -0.00001 0.00000 -0.00045 -0.00045 1.90733 A26 1.91338 -0.00006 0.00000 -0.00077 -0.00077 1.91261 A27 2.17495 -0.00019 0.00000 -0.00005 -0.00005 2.17490 A28 1.84909 0.00037 0.00000 0.00014 0.00014 1.84923 A29 2.25404 -0.00017 0.00000 -0.00014 -0.00014 2.25390 A30 1.82607 0.00043 0.00000 0.00040 0.00040 1.82647 A31 2.19060 -0.00021 0.00000 -0.00012 -0.00012 2.19048 A32 2.26567 -0.00021 0.00000 -0.00020 -0.00020 2.26547 D1 0.10948 -0.00011 0.00000 -0.00666 -0.00666 0.10282 D2 -3.02585 -0.00020 0.00000 -0.00909 -0.00909 -3.03494 D3 -2.70690 -0.00007 0.00000 -0.00736 -0.00736 -2.71426 D4 0.44096 -0.00016 0.00000 -0.00979 -0.00979 0.43117 D5 -2.10527 0.00003 0.00000 0.00286 0.00286 -2.10241 D6 1.13629 0.00003 0.00000 0.00335 0.00335 1.13964 D7 0.67985 -0.00004 0.00000 0.00353 0.00353 0.68338 D8 -2.36177 -0.00004 0.00000 0.00402 0.00402 -2.35775 D9 0.17832 -0.00009 0.00000 -0.01594 -0.01594 0.16238 D10 -2.98077 0.00002 0.00000 -0.01491 -0.01491 -2.99568 D11 2.92386 -0.00016 0.00000 -0.01661 -0.01661 2.90724 D12 -0.23523 -0.00005 0.00000 -0.01558 -0.01558 -0.25081 D13 -2.45840 -0.00022 0.00000 -0.00131 -0.00131 -2.45972 D14 0.64259 -0.00010 0.00000 0.00066 0.00066 0.64324 D15 1.10451 -0.00011 0.00000 -0.00041 -0.00041 1.10409 D16 -2.07769 0.00001 0.00000 0.00156 0.00156 -2.07613 D17 3.13335 -0.00005 0.00000 -0.00668 -0.00668 3.12666 D18 0.00914 -0.00016 0.00000 -0.00769 -0.00769 0.00144 D19 -1.14011 0.00021 0.00000 0.05477 0.05477 -1.08534 D20 0.96466 0.00017 0.00000 0.05503 0.05503 1.01969 D21 3.05826 0.00014 0.00000 0.05254 0.05254 3.11079 D22 0.38503 -0.00014 0.00000 -0.00106 -0.00106 0.38396 D23 -2.76279 -0.00005 0.00000 0.00136 0.00136 -2.76144 D24 2.59346 0.00000 0.00000 -0.00185 -0.00185 2.59161 D25 -1.62232 0.00017 0.00000 -0.00071 -0.00071 -1.62303 D26 0.52026 0.00002 0.00000 -0.00143 -0.00143 0.51883 D27 0.29645 0.00004 0.00000 -0.00099 -0.00099 0.29546 D28 -2.80212 -0.00009 0.00000 -0.00308 -0.00308 -2.80520 D29 -2.73903 0.00004 0.00000 -0.00048 -0.00048 -2.73952 D30 0.44559 -0.00010 0.00000 -0.00257 -0.00257 0.44301 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.071773 0.001800 NO RMS Displacement 0.015457 0.001200 NO Predicted change in Energy=-2.366335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834734 -0.927426 0.230564 2 6 0 0.263226 -1.337489 -0.095301 3 6 0 1.486970 -0.583090 0.281195 4 8 0 1.844265 0.300340 -0.683484 5 6 0 -1.508524 0.353206 0.941040 6 8 0 -1.091383 1.473208 0.292342 7 6 0 3.011153 1.085123 -0.385583 8 1 0 2.834666 1.701184 0.499858 9 1 0 3.873487 0.438218 -0.203944 10 1 0 3.176462 1.710309 -1.263412 11 6 0 -1.322776 1.752405 -1.090284 12 1 0 -1.404694 2.840439 -1.157116 13 1 0 -0.484051 1.409078 -1.700844 14 1 0 -2.249399 1.297643 -1.451420 15 6 0 -1.687828 -1.294966 -1.153171 16 1 0 -2.506597 -1.602301 -1.801731 17 6 0 -0.346834 -1.298415 -1.399661 18 1 0 0.187124 -1.243161 -2.345039 19 1 0 -2.530138 -1.488034 0.861577 20 1 0 0.096347 -2.197689 0.542932 21 8 0 2.084931 -0.723444 1.327962 22 8 0 -1.615888 0.396755 2.147513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162354 0.000000 3 C 3.339888 1.486074 0.000000 4 O 3.984711 2.351196 1.355992 0.000000 5 C 1.500402 2.659238 3.207028 3.725998 0.000000 6 O 2.513848 3.144082 3.297938 3.308457 1.359860 7 C 5.283239 3.674835 2.355984 1.437448 4.766877 8 H 5.365203 4.024928 2.661203 2.084120 4.568915 9 H 5.885369 4.024789 2.640813 2.089668 5.503113 10 H 5.856764 4.374985 3.240350 2.024618 5.352609 11 C 3.031210 3.612871 3.902585 3.507724 2.473568 12 H 4.038242 4.622173 4.706486 4.151164 3.255667 13 H 3.318724 3.267999 3.432511 2.772251 3.023898 14 H 2.819921 3.885391 4.527645 4.282806 2.676700 15 C 1.439232 2.219799 3.555772 3.904008 2.671018 16 H 2.244344 3.264039 4.618003 4.878577 3.513253 17 C 2.238105 1.440505 2.588398 2.805324 3.091319 18 H 3.289579 2.253000 3.003731 2.808785 4.027645 19 H 1.093639 2.956546 4.158476 4.972011 2.107172 20 H 2.332427 1.084036 2.146920 3.286253 3.039928 21 O 4.075496 2.391932 1.213663 2.269795 3.771181 22 O 2.340094 3.401306 3.751128 4.471744 1.212024 6 7 8 9 10 6 O 0.000000 7 C 4.176242 0.000000 8 H 3.938134 1.093016 0.000000 9 H 5.095826 1.093205 1.780328 0.000000 10 H 4.548746 1.090306 1.796114 1.796254 0.000000 11 C 1.429388 4.441263 4.451461 5.432664 4.502765 12 H 2.017031 4.814157 4.692083 5.876938 4.719691 13 H 2.084648 3.748507 3.992780 4.708653 3.698843 14 H 2.100603 5.371646 5.460591 6.307499 5.444778 15 C 3.179314 5.323010 5.671187 5.901964 5.718841 16 H 3.980794 6.298673 6.688753 6.886372 6.600025 17 C 3.331534 4.240953 4.767358 4.717705 4.635148 18 H 3.996126 4.151567 4.875662 4.582641 4.339244 19 H 3.341107 6.235579 6.251645 6.771425 6.878245 20 H 3.866391 4.487213 4.764604 4.666114 5.293621 21 O 3.998345 2.658014 2.669584 2.625858 3.718845 22 O 2.208057 5.319768 4.921761 5.971960 6.027142 11 12 13 14 15 11 C 0.000000 12 H 1.093158 0.000000 13 H 1.092757 1.786622 0.000000 14 H 1.093553 1.783356 1.786361 0.000000 15 C 3.069802 4.145087 3.010129 2.669445 0.000000 16 H 3.627897 4.622516 3.628949 2.932327 1.088792 17 C 3.218024 4.278786 2.727647 3.218999 1.363464 18 H 3.581568 4.541017 2.810665 3.631926 2.222314 19 H 3.970885 4.906875 4.375583 3.631635 2.192253 20 H 4.503837 5.525035 4.287208 4.658037 2.622013 21 O 4.856976 5.572644 4.507880 5.531381 4.551524 22 O 3.522362 4.115431 4.137113 3.763676 3.709664 16 17 18 19 20 16 H 0.000000 17 C 2.217788 0.000000 18 H 2.771335 1.087154 0.000000 19 H 2.665862 3.148963 4.210209 0.000000 20 H 3.553484 2.186040 3.042982 2.739264 0.000000 21 O 5.625789 3.699189 4.166859 4.701167 2.596948 22 O 4.515098 4.131167 5.111086 2.458030 3.498223 21 22 21 O 0.000000 22 O 3.952540 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 -1.872706 -0.807087 0.319495 2 6 0 0.215248 -1.350747 0.175760 3 6 0 1.456975 -0.582733 0.452675 4 8 0 1.889562 0.079208 -0.648877 5 6 0 -1.515617 0.575558 0.779918 6 8 0 -1.024364 1.529370 -0.055625 7 6 0 3.078836 0.863589 -0.457481 8 1 0 2.897515 1.648306 0.281455 9 1 0 3.903661 0.233755 -0.113869 10 1 0 3.304850 1.296778 -1.432177 11 6 0 -1.191204 1.538722 -1.475211 12 1 0 -1.221282 2.594466 -1.757156 13 1 0 -0.346692 1.050896 -1.968105 14 1 0 -2.123342 1.056279 -1.782171 15 6 0 -1.691104 -1.445536 -0.957530 16 1 0 -2.498195 -1.844240 -1.569990 17 6 0 -0.343385 -1.547177 -1.137404 18 1 0 0.227387 -1.699295 -2.050083 19 1 0 -2.615785 -1.206074 1.015690 20 1 0 -0.014034 -2.061372 0.961620 21 8 0 2.008550 -0.535885 1.532745 22 8 0 -1.665790 0.860178 1.948438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627690 0.7329629 0.7116853 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 728.7511852001 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.013021 0.002217 -0.000150 Ang= 1.51 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) = -611.654837793 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000117160 -0.000031501 0.000055399 2 6 -0.000000161 0.000039851 -0.000007093 3 6 -0.000067705 0.000045180 0.000017323 4 8 0.000033040 -0.000049144 -0.000044719 5 6 -0.000198803 0.000093370 -0.000093075 6 8 0.000204683 0.000069723 0.000165221 7 6 -0.000046550 0.000020413 0.000041617 8 1 0.000015198 -0.000021300 0.000009670 9 1 0.000017980 -0.000006215 -0.000015777 10 1 -0.000013573 0.000003020 0.000004218 11 6 -0.000098779 -0.000141371 -0.000030594 12 1 0.000034689 -0.000010109 -0.000014693 13 1 -0.000009549 -0.000083116 -0.000025261 14 1 -0.000034238 -0.000008003 -0.000003345 15 6 0.000048055 0.000071674 -0.000039944 16 1 -0.000003897 0.000000668 0.000003672 17 6 -0.000015254 0.000039937 -0.000015906 18 1 0.000000768 0.000004845 0.000003003 19 1 -0.000034626 0.000009157 -0.000019807 20 1 -0.000002702 0.000013069 0.000014590 21 8 0.000045371 -0.000013708 -0.000014407 22 8 0.000008891 -0.000046437 0.000009908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204683 RMS 0.000058757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799652 RMS 0.000126470 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17697 0.00228 0.00271 0.00518 0.01095 Eigenvalues --- 0.01499 0.01991 0.02011 0.02527 0.02787 Eigenvalues --- 0.03079 0.05994 0.06855 0.07106 0.08463 Eigenvalues --- 0.08508 0.08640 0.08969 0.10163 0.10507 Eigenvalues --- 0.11090 0.12391 0.12807 0.13170 0.13475 Eigenvalues --- 0.15269 0.17953 0.18642 0.18681 0.18910 Eigenvalues --- 0.19441 0.20064 0.20834 0.21481 0.24193 Eigenvalues --- 0.24274 0.25440 0.28774 0.29589 0.32681 Eigenvalues --- 0.33046 0.33222 0.33380 0.33943 0.34123 Eigenvalues --- 0.34248 0.34361 0.35804 0.35937 0.37982 Eigenvalues --- 0.38465 0.39791 0.40686 0.41264 0.43302 Eigenvalues --- 0.53864 0.57044 0.77464 0.88389 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38290 0.37729 -0.30205 -0.29527 -0.25360 D16 A27 D13 D8 A31 1 -0.24175 -0.20340 -0.20088 -0.20049 -0.19129 RFO step: Lambda0=7.467044996D-09 Lambda=-4.93247222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649768 RMS(Int)= 0.00004429 Iteration 2 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83535 -0.00012 0.00000 -0.00004 -0.00004 2.83531 R2 2.71975 0.00001 0.00000 0.00001 0.00001 2.71977 R3 2.06668 0.00001 0.00000 0.00001 0.00001 2.06669 R4 2.80827 -0.00002 0.00000 0.00000 0.00000 2.80827 R5 2.72216 -0.00001 0.00000 0.00000 0.00000 2.72216 R6 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R7 2.56245 -0.00003 0.00000 -0.00029 -0.00029 2.56216 R8 2.29349 0.00001 0.00000 0.00006 0.00006 2.29355 R9 2.71638 -0.00001 0.00000 -0.00005 -0.00005 2.71633 R10 2.56976 -0.00016 0.00000 0.00017 0.00017 2.56993 R11 2.29039 0.00001 0.00000 -0.00001 -0.00001 2.29038 R12 2.70115 0.00004 0.00000 0.00019 0.00019 2.70134 R13 2.06550 -0.00001 0.00000 -0.00011 -0.00011 2.06539 R14 2.06586 0.00001 0.00000 0.00014 0.00014 2.06600 R15 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R16 2.06577 -0.00001 0.00000 -0.00001 -0.00001 2.06576 R17 2.06501 0.00003 0.00000 -0.00005 -0.00005 2.06496 R18 2.06651 0.00003 0.00000 0.00007 0.00007 2.06659 R19 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R20 2.57657 -0.00003 0.00000 -0.00002 -0.00002 2.57655 R21 2.05442 0.00000 0.00000 0.00001 0.00001 2.05443 A1 2.27975 -0.00031 0.00000 -0.00041 -0.00041 2.27934 A2 1.87817 0.00018 0.00000 0.00018 0.00018 1.87834 A3 2.08144 0.00011 0.00000 -0.00001 -0.00001 2.08143 A4 2.17048 -0.00001 0.00000 -0.00016 -0.00016 2.17032 A5 1.96106 0.00000 0.00000 0.00006 0.00006 1.96112 A6 2.08224 0.00001 0.00000 -0.00002 -0.00002 2.08222 A7 1.94709 0.00001 0.00000 0.00001 0.00001 1.94709 A8 2.17186 0.00002 0.00000 0.00009 0.00009 2.17195 A9 2.16411 -0.00003 0.00000 -0.00010 -0.00010 2.16401 A10 2.00661 -0.00007 0.00000 -0.00040 -0.00040 2.00622 A11 2.14574 -0.00051 0.00000 -0.00046 -0.00046 2.14527 A12 2.07460 0.00021 0.00000 0.00015 0.00015 2.07475 A13 2.06284 0.00031 0.00000 0.00031 0.00031 2.06315 A14 2.18052 -0.00080 0.00000 -0.00163 -0.00163 2.17889 A15 1.92253 0.00001 0.00000 0.00030 0.00030 1.92283 A16 1.93019 0.00000 0.00000 -0.00008 -0.00008 1.93011 A17 1.84344 -0.00001 0.00000 -0.00014 -0.00014 1.84329 A18 1.90318 -0.00001 0.00000 -0.00009 -0.00009 1.90309 A19 1.93212 0.00001 0.00000 0.00033 0.00033 1.93245 A20 1.93209 0.00000 0.00000 -0.00031 -0.00031 1.93178 A21 1.83970 0.00003 0.00000 0.00007 0.00007 1.83978 A22 1.93354 -0.00001 0.00000 0.00018 0.00018 1.93371 A23 1.95560 -0.00002 0.00000 -0.00016 -0.00016 1.95544 A24 1.91354 0.00002 0.00000 -0.00002 -0.00002 1.91351 A25 1.90733 0.00001 0.00000 -0.00001 -0.00001 1.90732 A26 1.91261 -0.00003 0.00000 -0.00005 -0.00005 1.91256 A27 2.17490 -0.00001 0.00000 -0.00001 -0.00001 2.17490 A28 1.84923 0.00000 0.00000 0.00000 0.00000 1.84922 A29 2.25390 0.00001 0.00000 0.00004 0.00004 2.25394 A30 1.82647 0.00001 0.00000 0.00005 0.00005 1.82652 A31 2.19048 -0.00001 0.00000 -0.00008 -0.00008 2.19039 A32 2.26547 -0.00001 0.00000 0.00003 0.00003 2.26550 D1 0.10282 -0.00013 0.00000 -0.00359 -0.00359 0.09923 D2 -3.03494 -0.00001 0.00000 -0.00201 -0.00201 -3.03694 D3 -2.71426 -0.00009 0.00000 -0.00274 -0.00274 -2.71700 D4 0.43117 0.00003 0.00000 -0.00116 -0.00116 0.43001 D5 -2.10241 -0.00001 0.00000 0.00048 0.00048 -2.10193 D6 1.13964 -0.00006 0.00000 0.00023 0.00023 1.13987 D7 0.68338 -0.00006 0.00000 -0.00043 -0.00043 0.68295 D8 -2.35775 -0.00011 0.00000 -0.00068 -0.00068 -2.35843 D9 0.16238 0.00003 0.00000 0.00136 0.00136 0.16374 D10 -2.99568 0.00004 0.00000 0.00141 0.00141 -2.99427 D11 2.90724 0.00002 0.00000 0.00102 0.00102 2.90826 D12 -0.25081 0.00003 0.00000 0.00106 0.00106 -0.24975 D13 -2.45972 0.00000 0.00000 -0.00013 -0.00013 -2.45985 D14 0.64324 -0.00001 0.00000 -0.00025 -0.00025 0.64299 D15 1.10409 0.00001 0.00000 0.00022 0.00022 1.10431 D16 -2.07613 0.00000 0.00000 0.00010 0.00010 -2.07603 D17 3.12666 0.00000 0.00000 -0.00118 -0.00118 3.12549 D18 0.00144 -0.00002 0.00000 -0.00122 -0.00122 0.00022 D19 -1.08534 0.00004 0.00000 0.01546 0.01546 -1.06989 D20 1.01969 0.00004 0.00000 0.01549 0.01549 1.03518 D21 3.11079 0.00003 0.00000 0.01499 0.01499 3.12578 D22 0.38396 0.00008 0.00000 0.00745 0.00745 0.39141 D23 -2.76144 -0.00003 0.00000 0.00587 0.00587 -2.75557 D24 2.59161 0.00008 0.00000 -0.00055 -0.00055 2.59106 D25 -1.62303 0.00012 0.00000 -0.00044 -0.00044 -1.62347 D26 0.51883 0.00005 0.00000 -0.00049 -0.00049 0.51834 D27 0.29546 0.00001 0.00000 0.00009 0.00009 0.29555 D28 -2.80520 0.00003 0.00000 0.00022 0.00022 -2.80498 D29 -2.73952 -0.00004 0.00000 -0.00017 -0.00017 -2.73968 D30 0.44301 -0.00003 0.00000 -0.00004 -0.00004 0.44298 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.026254 0.001800 NO RMS Displacement 0.006495 0.001200 NO Predicted change in Energy=-2.462501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834610 -0.926655 0.230756 2 6 0 0.263350 -1.337654 -0.094457 3 6 0 1.487370 -0.583482 0.281596 4 8 0 1.844029 0.300300 -0.682780 5 6 0 -1.508222 0.354608 0.939963 6 8 0 -1.087025 1.472459 0.289989 7 6 0 3.010286 1.085681 -0.384115 8 1 0 2.838940 1.689644 0.510553 9 1 0 3.876516 0.439726 -0.217837 10 1 0 3.166290 1.722385 -1.255327 11 6 0 -1.322462 1.751051 -1.092183 12 1 0 -1.399723 2.839354 -1.160115 13 1 0 -0.487806 1.403166 -1.705681 14 1 0 -2.252603 1.300022 -1.449048 15 6 0 -1.687520 -1.295045 -1.152740 16 1 0 -2.506280 -1.602303 -1.801347 17 6 0 -0.346487 -1.299033 -1.398937 18 1 0 0.187720 -1.244302 -2.344208 19 1 0 -2.530793 -1.486286 0.861785 20 1 0 0.096253 -2.197585 0.544068 21 8 0 2.086128 -0.724320 1.327877 22 8 0 -1.617562 0.400162 2.146178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162433 0.000000 3 C 3.340045 1.486074 0.000000 4 O 3.984012 2.351077 1.355839 0.000000 5 C 1.500379 2.659369 3.207339 3.724759 0.000000 6 O 2.513591 3.141345 3.294613 3.303228 1.359951 7 C 5.282100 3.674522 2.355537 1.437421 4.764931 8 H 5.363336 4.020477 2.654480 2.084266 4.567771 9 H 5.889413 4.028557 2.646584 2.089645 5.508461 10 H 5.851055 4.374759 3.240051 2.024477 5.342394 11 C 3.030276 3.612527 3.902880 3.506987 2.472687 12 H 4.038127 4.620479 4.704215 4.146874 3.255160 13 H 3.315378 3.266859 3.434728 2.774904 3.023269 14 H 2.820381 3.888737 4.531017 4.285908 2.674937 15 C 1.439238 2.219836 3.555779 3.903566 2.670751 16 H 2.244345 3.264101 4.617996 4.878143 3.512891 17 C 2.238096 1.440507 2.588288 2.805193 3.091053 18 H 3.289553 2.252956 3.003435 2.808825 4.027221 19 H 1.093644 2.956979 4.159003 4.971583 2.107286 20 H 2.332736 1.084029 2.146958 3.286231 3.040520 21 O 4.076370 2.392014 1.213692 2.269625 3.772785 22 O 2.340170 3.402688 3.752975 4.471643 1.212017 6 7 8 9 10 6 O 0.000000 7 C 4.170368 0.000000 8 H 3.938149 1.092960 0.000000 9 H 5.095210 1.093280 1.780284 0.000000 10 H 4.532235 1.090293 1.796263 1.796113 0.000000 11 C 1.429490 4.440359 4.459798 5.432626 4.491807 12 H 2.017171 4.808921 4.698853 5.872376 4.701612 13 H 2.084841 3.752863 4.007618 4.710542 3.695556 14 H 2.100609 5.373828 5.469520 6.310475 5.438779 15 C 3.178229 5.322408 5.671309 5.902709 5.716194 16 H 3.980217 6.298119 6.689781 6.886034 6.597707 17 C 3.328969 4.240832 4.767104 4.717206 4.635644 18 H 3.993089 4.151827 4.877157 4.578713 4.342669 19 H 3.341495 6.234649 6.248514 6.777073 6.872735 20 H 3.864444 4.486976 4.757521 4.671862 5.294253 21 O 3.996492 2.657271 2.657436 2.636233 3.718341 22 O 2.208332 5.318768 4.919191 5.981223 6.016955 11 12 13 14 15 11 C 0.000000 12 H 1.093155 0.000000 13 H 1.092728 1.786581 0.000000 14 H 1.093591 1.783376 1.786339 0.000000 15 C 3.068491 4.144410 3.004230 2.672357 0.000000 16 H 3.626199 4.622117 3.621634 2.934614 1.088791 17 C 3.217086 4.276984 2.723223 3.223489 1.363451 18 H 3.580553 4.538535 2.805912 3.637317 2.222318 19 H 3.969686 4.906991 4.372025 3.630544 2.192257 20 H 4.503532 5.523852 4.285779 4.660783 2.622133 21 O 4.858254 5.571447 4.511519 5.534786 4.551879 22 O 3.521217 4.114448 4.137533 3.760144 3.709647 16 17 18 19 20 16 H 0.000000 17 C 2.217794 0.000000 18 H 2.771371 1.087157 0.000000 19 H 2.665770 3.149146 4.210375 0.000000 20 H 3.553661 2.186020 3.042902 2.740121 0.000000 21 O 5.626109 3.699111 4.166358 4.702530 2.597012 22 O 4.514714 4.131675 5.111445 2.458118 3.500316 21 22 21 O 0.000000 22 O 3.956184 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 -1.872696 -0.806636 0.320348 2 6 0 0.215102 -1.350965 0.175692 3 6 0 1.457284 -0.583461 0.451988 4 8 0 1.888526 0.079710 -0.649163 5 6 0 -1.515068 0.576038 0.780186 6 8 0 -1.020362 1.527952 -0.055632 7 6 0 3.077285 0.864722 -0.457361 8 1 0 2.900683 1.638670 0.293889 9 1 0 3.906832 0.232411 -0.129799 10 1 0 3.293656 1.311550 -1.428066 11 6 0 -1.192198 1.537979 -1.474721 12 1 0 -1.217765 2.593803 -1.756801 13 1 0 -0.352162 1.045625 -1.970686 14 1 0 -2.128031 1.060379 -1.778130 15 6 0 -1.691777 -1.444950 -0.956849 16 1 0 -2.499245 -1.843151 -1.569138 17 6 0 -0.344169 -1.546922 -1.137272 18 1 0 0.226237 -1.698873 -2.050211 19 1 0 -2.616059 -1.205146 1.016522 20 1 0 -0.013884 -2.061833 0.961409 21 8 0 2.010345 -0.537993 1.531388 22 8 0 -1.666363 0.861798 1.948276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631569 0.7331952 0.7118287 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 728.8190891083 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000197 0.000072 Ang= -0.03 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) = -611.654841047 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000060039 -0.000018324 0.000041905 2 6 -0.000004688 0.000021673 0.000003426 3 6 -0.000059021 -0.000027447 0.000044496 4 8 0.000036051 0.000023512 -0.000033444 5 6 -0.000098148 0.000050231 -0.000060140 6 8 0.000090483 0.000050390 0.000104030 7 6 -0.000014400 0.000046657 0.000006154 8 1 -0.000000913 -0.000008731 -0.000009595 9 1 0.000007050 -0.000012512 -0.000006558 10 1 0.000010205 -0.000002746 -0.000002654 11 6 -0.000049201 -0.000088758 -0.000016313 12 1 0.000023913 -0.000007990 -0.000008317 13 1 -0.000005738 -0.000054590 -0.000025981 14 1 -0.000019567 -0.000002555 0.000001474 15 6 0.000046198 0.000045507 -0.000025182 16 1 -0.000001672 0.000000815 0.000001318 17 6 -0.000014317 0.000028297 -0.000006930 18 1 -0.000001995 0.000000794 0.000001072 19 1 -0.000023020 0.000007969 -0.000013091 20 1 -0.000004451 0.000009324 0.000013120 21 8 0.000015626 -0.000028201 -0.000010780 22 8 0.000007567 -0.000033313 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104030 RMS 0.000034879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485344 RMS 0.000077478 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17707 0.00264 0.00326 0.00505 0.01038 Eigenvalues --- 0.01495 0.01973 0.02004 0.02496 0.02754 Eigenvalues --- 0.03035 0.05984 0.06835 0.07117 0.08462 Eigenvalues --- 0.08509 0.08640 0.08968 0.10163 0.10507 Eigenvalues --- 0.11090 0.12392 0.12803 0.13169 0.13472 Eigenvalues --- 0.15266 0.17953 0.18643 0.18681 0.18910 Eigenvalues --- 0.19442 0.20064 0.20830 0.21460 0.24195 Eigenvalues --- 0.24276 0.25438 0.28774 0.29542 0.32681 Eigenvalues --- 0.33046 0.33222 0.33380 0.33943 0.34123 Eigenvalues --- 0.34248 0.34361 0.35804 0.35938 0.37981 Eigenvalues --- 0.38465 0.39787 0.40692 0.41271 0.43309 Eigenvalues --- 0.53858 0.57037 0.75944 0.88385 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38288 0.37728 -0.30221 -0.29495 -0.25369 D16 A27 D13 D8 A31 1 -0.24157 -0.20339 -0.20096 -0.20088 -0.19130 RFO step: Lambda0=6.199932609D-09 Lambda=-1.79044730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328165 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83531 -0.00009 0.00000 -0.00007 -0.00007 2.83524 R2 2.71977 0.00001 0.00000 0.00006 0.00006 2.71983 R3 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R4 2.80827 -0.00001 0.00000 -0.00001 -0.00001 2.80826 R5 2.72216 0.00000 0.00000 0.00002 0.00002 2.72218 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.56216 0.00007 0.00000 0.00016 0.00016 2.56232 R8 2.29355 0.00000 0.00000 0.00000 0.00000 2.29355 R9 2.71633 0.00001 0.00000 -0.00001 -0.00001 2.71632 R10 2.56993 -0.00010 0.00000 0.00010 0.00010 2.57004 R11 2.29038 0.00000 0.00000 -0.00001 -0.00001 2.29037 R12 2.70134 0.00002 0.00000 0.00017 0.00017 2.70152 R13 2.06539 -0.00001 0.00000 -0.00007 -0.00007 2.06532 R14 2.06600 0.00001 0.00000 0.00008 0.00008 2.06608 R15 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R16 2.06576 -0.00001 0.00000 -0.00002 -0.00002 2.06575 R17 2.06496 0.00003 0.00000 -0.00003 -0.00003 2.06492 R18 2.06659 0.00002 0.00000 0.00007 0.00007 2.06666 R19 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R20 2.57655 -0.00003 0.00000 -0.00011 -0.00011 2.57644 R21 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 A1 2.27934 -0.00019 0.00000 -0.00025 -0.00025 2.27909 A2 1.87834 0.00011 0.00000 0.00009 0.00009 1.87843 A3 2.08143 0.00007 0.00000 -0.00007 -0.00007 2.08136 A4 2.17032 -0.00001 0.00000 -0.00022 -0.00022 2.17010 A5 1.96112 0.00000 0.00000 -0.00012 -0.00012 1.96100 A6 2.08222 0.00001 0.00000 0.00004 0.00004 2.08226 A7 1.94709 0.00001 0.00000 -0.00002 -0.00002 1.94707 A8 2.17195 -0.00001 0.00000 0.00002 0.00002 2.17198 A9 2.16401 0.00000 0.00000 0.00001 0.00001 2.16402 A10 2.00622 0.00004 0.00000 0.00014 0.00014 2.00636 A11 2.14527 -0.00031 0.00000 -0.00035 -0.00035 2.14493 A12 2.07475 0.00012 0.00000 0.00003 0.00003 2.07479 A13 2.06315 0.00019 0.00000 0.00031 0.00031 2.06346 A14 2.17889 -0.00049 0.00000 -0.00147 -0.00147 2.17742 A15 1.92283 0.00000 0.00000 0.00005 0.00005 1.92289 A16 1.93011 -0.00001 0.00000 -0.00010 -0.00010 1.93000 A17 1.84329 0.00001 0.00000 0.00004 0.00004 1.84334 A18 1.90309 0.00001 0.00000 0.00008 0.00008 1.90317 A19 1.93245 0.00000 0.00000 0.00013 0.00013 1.93258 A20 1.93178 -0.00001 0.00000 -0.00020 -0.00020 1.93159 A21 1.83978 0.00002 0.00000 0.00001 0.00001 1.83978 A22 1.93371 0.00001 0.00000 0.00032 0.00032 1.93404 A23 1.95544 -0.00002 0.00000 -0.00024 -0.00024 1.95520 A24 1.91351 0.00001 0.00000 -0.00003 -0.00003 1.91348 A25 1.90732 0.00001 0.00000 -0.00002 -0.00002 1.90730 A26 1.91256 -0.00002 0.00000 -0.00004 -0.00004 1.91252 A27 2.17490 -0.00001 0.00000 0.00001 0.00001 2.17491 A28 1.84922 0.00001 0.00000 -0.00001 -0.00001 1.84921 A29 2.25394 0.00000 0.00000 0.00000 0.00000 2.25394 A30 1.82652 0.00001 0.00000 0.00006 0.00006 1.82659 A31 2.19039 0.00000 0.00000 -0.00004 -0.00004 2.19036 A32 2.26550 -0.00001 0.00000 -0.00003 -0.00003 2.26547 D1 0.09923 -0.00007 0.00000 -0.00292 -0.00292 0.09632 D2 -3.03694 0.00000 0.00000 -0.00177 -0.00177 -3.03872 D3 -2.71700 -0.00005 0.00000 -0.00208 -0.00208 -2.71908 D4 0.43001 0.00002 0.00000 -0.00094 -0.00094 0.42907 D5 -2.10193 -0.00001 0.00000 0.00065 0.00065 -2.10128 D6 1.13987 -0.00003 0.00000 0.00060 0.00060 1.14047 D7 0.68295 -0.00004 0.00000 -0.00024 -0.00024 0.68271 D8 -2.35843 -0.00006 0.00000 -0.00030 -0.00030 -2.35873 D9 0.16374 0.00001 0.00000 0.00251 0.00251 0.16624 D10 -2.99427 0.00003 0.00000 0.00307 0.00307 -2.99120 D11 2.90826 0.00000 0.00000 0.00171 0.00171 2.90997 D12 -0.24975 0.00002 0.00000 0.00227 0.00227 -0.24747 D13 -2.45985 -0.00001 0.00000 -0.00067 -0.00067 -2.46052 D14 0.64299 -0.00001 0.00000 -0.00069 -0.00069 0.64230 D15 1.10431 0.00000 0.00000 0.00022 0.00022 1.10453 D16 -2.07603 0.00000 0.00000 0.00020 0.00020 -2.07584 D17 3.12549 0.00000 0.00000 -0.00070 -0.00070 3.12479 D18 0.00022 -0.00002 0.00000 -0.00126 -0.00126 -0.00104 D19 -1.06989 0.00000 0.00000 0.00445 0.00445 -1.06543 D20 1.03518 0.00000 0.00000 0.00452 0.00452 1.03969 D21 3.12578 -0.00001 0.00000 0.00425 0.00425 3.13003 D22 0.39141 0.00004 0.00000 0.00524 0.00524 0.39665 D23 -2.75557 -0.00002 0.00000 0.00410 0.00410 -2.75146 D24 2.59106 0.00005 0.00000 0.00103 0.00103 2.59208 D25 -1.62347 0.00008 0.00000 0.00116 0.00116 -1.62231 D26 0.51834 0.00004 0.00000 0.00117 0.00117 0.51951 D27 0.29555 0.00000 0.00000 -0.00019 -0.00019 0.29535 D28 -2.80498 0.00000 0.00000 -0.00018 -0.00018 -2.80515 D29 -2.73968 -0.00002 0.00000 -0.00026 -0.00026 -2.73994 D30 0.44298 -0.00002 0.00000 -0.00024 -0.00024 0.44274 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.010147 0.001800 NO RMS Displacement 0.003280 0.001200 NO Predicted change in Energy=-8.921237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834562 -0.926210 0.230756 2 6 0 0.263406 -1.337560 -0.093838 3 6 0 1.487997 -0.584104 0.281768 4 8 0 1.843616 0.301011 -0.681888 5 6 0 -1.508531 0.355363 0.939493 6 8 0 -1.084420 1.471898 0.289035 7 6 0 3.009809 1.086534 -0.383373 8 1 0 2.840688 1.686030 0.514669 9 1 0 3.877426 0.440849 -0.223096 10 1 0 3.162237 1.727428 -1.252143 11 6 0 -1.322462 1.749971 -1.092888 12 1 0 -1.395209 2.838511 -1.161847 13 1 0 -0.491245 1.397796 -1.708572 14 1 0 -2.255666 1.302574 -1.446431 15 6 0 -1.687167 -1.294754 -1.152699 16 1 0 -2.505823 -1.601780 -1.801545 17 6 0 -0.346116 -1.299137 -1.398481 18 1 0 0.188363 -1.244771 -2.343621 19 1 0 -2.531317 -1.485461 0.861495 20 1 0 0.096135 -2.197355 0.544826 21 8 0 2.088349 -0.726873 1.326875 22 8 0 -1.619724 0.401929 2.145496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162415 0.000000 3 C 3.340515 1.486068 0.000000 4 O 3.983463 2.351123 1.355923 0.000000 5 C 1.500344 2.659609 3.208486 3.724072 0.000000 6 O 2.513370 3.139471 3.293103 3.299554 1.360005 7 C 5.281687 3.674614 2.355707 1.437416 4.764450 8 H 5.363056 4.019299 2.652834 2.084270 4.568025 9 H 5.890809 4.029961 2.648544 2.089600 5.510667 10 H 5.848828 4.374819 3.240239 2.024505 5.338718 11 C 3.029229 3.611914 3.903366 3.506059 2.471867 12 H 4.038006 4.618573 4.702255 4.142373 3.254919 13 H 3.311570 3.264818 3.436100 2.776435 3.022215 14 H 2.820951 3.891727 4.534450 4.288562 2.673584 15 C 1.439270 2.219854 3.555894 3.903147 2.670592 16 H 2.244379 3.264155 4.618058 4.877690 3.512591 17 C 2.238070 1.440516 2.588142 2.805157 3.091068 18 H 3.289548 2.252946 3.003031 2.809032 4.027247 19 H 1.093646 2.957197 4.159738 4.971273 2.107323 20 H 2.332818 1.084029 2.146871 3.286388 3.040902 21 O 4.078044 2.392025 1.213694 2.269706 3.776089 22 O 2.340157 3.403912 3.755487 4.472025 1.212013 6 7 8 9 10 6 O 0.000000 7 C 4.166935 0.000000 8 H 3.937415 1.092922 0.000000 9 H 5.093648 1.093324 1.780337 0.000000 10 H 4.524889 1.090294 1.796312 1.796029 0.000000 11 C 1.429581 4.439834 4.463199 5.432234 4.487582 12 H 2.017246 4.804126 4.699122 5.867770 4.691799 13 H 2.085133 3.756383 4.015925 4.712501 3.696608 14 H 2.100555 5.376057 5.474100 6.312997 5.438007 15 C 3.177461 5.322028 5.671566 5.902641 5.714910 16 H 3.979750 6.297654 6.690271 6.885470 6.596391 17 C 3.327377 4.240767 4.767294 4.716713 4.635737 18 H 3.991384 4.151881 4.877935 4.576803 4.343872 19 H 3.341735 6.234496 6.247967 6.779306 6.870712 20 H 3.862972 4.487201 4.755435 4.674182 5.294715 21 O 3.997270 2.657533 2.654768 2.639466 3.718624 22 O 2.208581 5.319440 4.919735 5.985850 6.013989 11 12 13 14 15 11 C 0.000000 12 H 1.093145 0.000000 13 H 1.092710 1.786539 0.000000 14 H 1.093630 1.783389 1.786328 0.000000 15 C 3.067073 4.143574 2.998175 2.674992 0.000000 16 H 3.624469 4.621565 3.614502 2.936658 1.088790 17 C 3.216162 4.275129 2.718578 3.227628 1.363395 18 H 3.579861 4.536242 2.801485 3.642416 2.222253 19 H 3.968497 4.907279 4.368101 3.629827 2.192244 20 H 4.502878 5.522390 4.283448 4.663215 2.622298 21 O 4.860416 5.571434 4.514694 5.538984 4.552504 22 O 3.520329 4.114104 4.137518 3.757329 3.709632 16 17 18 19 20 16 H 0.000000 17 C 2.217744 0.000000 18 H 2.771270 1.087158 0.000000 19 H 2.665701 3.149176 4.210387 0.000000 20 H 3.553921 2.186052 3.042869 2.740544 0.000000 21 O 5.626624 3.698874 4.165418 4.704610 2.596697 22 O 4.514328 4.132248 5.112042 2.458028 3.501799 21 22 21 O 0.000000 22 O 3.961584 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 -1.872564 -0.807434 0.318762 2 6 0 0.215290 -1.351119 0.172770 3 6 0 1.457926 -0.584859 0.450440 4 8 0 1.887695 0.082771 -0.648693 5 6 0 -1.515453 0.574345 0.781570 6 8 0 -1.018338 1.527061 -0.051991 7 6 0 3.076274 0.867669 -0.455356 8 1 0 2.901603 1.635806 0.302228 9 1 0 3.907676 0.233749 -0.135554 10 1 0 3.288794 1.321794 -1.423523 11 6 0 -1.193212 1.540388 -1.470774 12 1 0 -1.214551 2.596806 -1.750940 13 1 0 -0.356747 1.045025 -1.969729 14 1 0 -2.132035 1.067680 -1.772741 15 6 0 -1.691562 -1.442524 -0.960065 16 1 0 -2.498987 -1.839136 -1.573438 17 6 0 -0.343996 -1.544016 -1.140651 18 1 0 0.226437 -1.693793 -2.053935 19 1 0 -2.616179 -1.207597 1.013720 20 1 0 -0.013480 -2.063922 0.956795 21 8 0 2.012830 -0.544258 1.529091 22 8 0 -1.668281 0.858037 1.949961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634566 0.7331334 0.7117530 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 728.8303712941 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001259 -0.000080 -0.000078 Ang= -0.14 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) = -611.654841894 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000005773 0.000002545 0.000011684 2 6 -0.000003232 -0.000001617 -0.000004387 3 6 0.000017552 0.000001815 -0.000016821 4 8 -0.000021543 0.000002169 0.000019709 5 6 -0.000017949 0.000005894 -0.000036482 6 8 0.000007392 0.000031199 0.000048118 7 6 0.000005960 -0.000012539 -0.000003296 8 1 -0.000001957 0.000003943 -0.000002242 9 1 -0.000001849 -0.000000071 0.000005941 10 1 0.000002818 -0.000004337 -0.000002410 11 6 -0.000013408 -0.000037244 -0.000012874 12 1 0.000013277 -0.000004110 -0.000000661 13 1 -0.000003950 -0.000024913 -0.000011564 14 1 -0.000006285 0.000004468 0.000000596 15 6 0.000014563 0.000010512 -0.000000486 16 1 -0.000000842 -0.000001263 0.000002580 17 6 0.000000148 0.000021832 0.000001726 18 1 0.000001173 -0.000000001 0.000001473 19 1 -0.000011637 0.000003368 -0.000005289 20 1 0.000001811 -0.000001712 -0.000003163 21 8 -0.000001367 0.000006079 0.000003950 22 8 0.000013551 -0.000006018 0.000003897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048118 RMS 0.000012935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171674 RMS 0.000028381 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17711 0.00247 0.00282 0.00725 0.00957 Eigenvalues --- 0.01493 0.01950 0.02011 0.02444 0.02725 Eigenvalues --- 0.03013 0.05982 0.06824 0.07127 0.08460 Eigenvalues --- 0.08509 0.08642 0.08968 0.10163 0.10507 Eigenvalues --- 0.11090 0.12393 0.12799 0.13168 0.13469 Eigenvalues --- 0.15264 0.17953 0.18643 0.18681 0.18910 Eigenvalues --- 0.19443 0.20062 0.20826 0.21435 0.24197 Eigenvalues --- 0.24277 0.25436 0.28766 0.29491 0.32681 Eigenvalues --- 0.33046 0.33223 0.33380 0.33944 0.34123 Eigenvalues --- 0.34248 0.34361 0.35804 0.35938 0.37980 Eigenvalues --- 0.38464 0.39783 0.40694 0.41270 0.43311 Eigenvalues --- 0.53848 0.57021 0.74323 0.88383 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38287 0.37729 -0.30217 -0.29484 -0.25380 D16 A27 D13 D8 A31 1 -0.24152 -0.20339 -0.20105 -0.20081 -0.19130 RFO step: Lambda0=9.023767844D-12 Lambda=-2.70434159D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098654 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83524 -0.00003 0.00000 0.00001 0.00001 2.83525 R2 2.71983 0.00000 0.00000 0.00000 0.00000 2.71983 R3 2.06669 0.00000 0.00000 0.00001 0.00001 2.06670 R4 2.80826 0.00000 0.00000 0.00002 0.00002 2.80828 R5 2.72218 -0.00001 0.00000 0.00000 0.00000 2.72218 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04851 R7 2.56232 -0.00002 0.00000 -0.00007 -0.00007 2.56225 R8 2.29355 0.00000 0.00000 0.00001 0.00001 2.29356 R9 2.71632 0.00000 0.00000 0.00000 0.00000 2.71632 R10 2.57004 -0.00004 0.00000 0.00001 0.00001 2.57004 R11 2.29037 0.00000 0.00000 0.00001 0.00001 2.29038 R12 2.70152 0.00001 0.00000 0.00006 0.00006 2.70157 R13 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R14 2.06608 0.00000 0.00000 -0.00001 -0.00001 2.06607 R15 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R16 2.06575 0.00000 0.00000 -0.00001 -0.00001 2.06573 R17 2.06492 0.00001 0.00000 -0.00003 -0.00003 2.06489 R18 2.06666 0.00000 0.00000 0.00003 0.00003 2.06669 R19 2.05752 0.00000 0.00000 0.00000 0.00000 2.05751 R20 2.57644 0.00000 0.00000 0.00000 0.00000 2.57644 R21 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 A1 2.27909 -0.00008 0.00000 -0.00005 -0.00005 2.27903 A2 1.87843 0.00005 0.00000 0.00003 0.00003 1.87846 A3 2.08136 0.00003 0.00000 -0.00003 -0.00003 2.08133 A4 2.17010 0.00001 0.00000 -0.00003 -0.00003 2.17007 A5 1.96100 0.00000 0.00000 -0.00002 -0.00002 1.96099 A6 2.08226 0.00000 0.00000 -0.00003 -0.00003 2.08223 A7 1.94707 0.00000 0.00000 -0.00005 -0.00005 1.94702 A8 2.17198 0.00000 0.00000 0.00003 0.00003 2.17201 A9 2.16402 0.00000 0.00000 0.00002 0.00002 2.16404 A10 2.00636 -0.00001 0.00000 0.00002 0.00002 2.00638 A11 2.14493 -0.00011 0.00000 -0.00004 -0.00004 2.14489 A12 2.07479 0.00005 0.00000 0.00001 0.00001 2.07480 A13 2.06346 0.00006 0.00000 0.00002 0.00002 2.06348 A14 2.17742 -0.00017 0.00000 -0.00035 -0.00035 2.17707 A15 1.92289 0.00000 0.00000 -0.00003 -0.00003 1.92286 A16 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 A17 1.84334 0.00000 0.00000 0.00001 0.00001 1.84334 A18 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A19 1.93258 0.00000 0.00000 -0.00002 -0.00002 1.93256 A20 1.93159 0.00000 0.00000 0.00003 0.00003 1.93162 A21 1.83978 0.00000 0.00000 -0.00010 -0.00010 1.83969 A22 1.93404 0.00000 0.00000 0.00018 0.00018 1.93422 A23 1.95520 0.00000 0.00000 -0.00008 -0.00008 1.95512 A24 1.91348 0.00001 0.00000 -0.00003 -0.00003 1.91345 A25 1.90730 0.00000 0.00000 0.00000 0.00000 1.90730 A26 1.91252 -0.00001 0.00000 0.00002 0.00002 1.91254 A27 2.17491 0.00000 0.00000 0.00000 0.00000 2.17490 A28 1.84921 -0.00001 0.00000 -0.00002 -0.00002 1.84919 A29 2.25394 0.00001 0.00000 0.00002 0.00002 2.25397 A30 1.82659 -0.00001 0.00000 -0.00001 -0.00001 1.82658 A31 2.19036 0.00000 0.00000 -0.00001 -0.00001 2.19035 A32 2.26547 0.00000 0.00000 0.00002 0.00002 2.26549 D1 0.09632 -0.00001 0.00000 -0.00004 -0.00004 0.09628 D2 -3.03872 0.00001 0.00000 0.00006 0.00006 -3.03865 D3 -2.71908 -0.00001 0.00000 0.00014 0.00014 -2.71894 D4 0.42907 0.00001 0.00000 0.00025 0.00025 0.42931 D5 -2.10128 0.00000 0.00000 0.00006 0.00006 -2.10122 D6 1.14047 -0.00002 0.00000 0.00005 0.00005 1.14051 D7 0.68271 -0.00001 0.00000 -0.00014 -0.00014 0.68257 D8 -2.35873 -0.00002 0.00000 -0.00015 -0.00015 -2.35888 D9 0.16624 0.00000 0.00000 0.00104 0.00104 0.16728 D10 -2.99120 0.00000 0.00000 0.00107 0.00107 -2.99013 D11 2.90997 0.00000 0.00000 0.00084 0.00084 2.91081 D12 -0.24747 0.00000 0.00000 0.00087 0.00087 -0.24661 D13 -2.46052 0.00000 0.00000 -0.00013 -0.00013 -2.46065 D14 0.64230 0.00000 0.00000 -0.00014 -0.00014 0.64216 D15 1.10453 0.00000 0.00000 0.00008 0.00008 1.10460 D16 -2.07584 0.00000 0.00000 0.00007 0.00007 -2.07577 D17 3.12479 0.00000 0.00000 0.00015 0.00015 3.12494 D18 -0.00104 0.00000 0.00000 0.00012 0.00012 -0.00091 D19 -1.06543 -0.00001 0.00000 -0.00075 -0.00075 -1.06618 D20 1.03969 -0.00001 0.00000 -0.00076 -0.00076 1.03893 D21 3.13003 -0.00001 0.00000 -0.00071 -0.00071 3.12932 D22 0.39665 0.00002 0.00000 0.00023 0.00023 0.39688 D23 -2.75146 -0.00001 0.00000 0.00013 0.00013 -2.75133 D24 2.59208 0.00003 0.00000 0.00201 0.00201 2.59409 D25 -1.62231 0.00004 0.00000 0.00201 0.00201 -1.62030 D26 0.51951 0.00002 0.00000 0.00211 0.00211 0.52161 D27 0.29535 0.00001 0.00000 0.00004 0.00004 0.29539 D28 -2.80515 0.00001 0.00000 0.00005 0.00005 -2.80510 D29 -2.73994 0.00000 0.00000 0.00003 0.00003 -2.73991 D30 0.44274 0.00000 0.00000 0.00004 0.00004 0.44278 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-1.352126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834419 -0.926081 0.230735 2 6 0 0.263493 -1.337595 -0.093832 3 6 0 1.488223 -0.584337 0.281754 4 8 0 1.843190 0.301564 -0.681365 5 6 0 -1.508331 0.355522 0.939401 6 8 0 -1.084173 1.471979 0.288834 7 6 0 3.009575 1.086851 -0.382989 8 1 0 2.840754 1.686164 0.515236 9 1 0 3.877140 0.441014 -0.223075 10 1 0 3.161850 1.727945 -1.251640 11 6 0 -1.322699 1.749638 -1.093119 12 1 0 -1.393289 2.838277 -1.162629 13 1 0 -0.492762 1.395456 -1.709349 14 1 0 -2.257148 1.303937 -1.445570 15 6 0 -1.687053 -1.294627 -1.152723 16 1 0 -2.505733 -1.601591 -1.801567 17 6 0 -0.345998 -1.299078 -1.398486 18 1 0 0.188518 -1.244695 -2.343606 19 1 0 -2.531318 -1.485224 0.861419 20 1 0 0.096198 -2.197452 0.544739 21 8 0 2.089181 -0.727916 1.326408 22 8 0 -1.619414 0.402144 2.145415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162388 0.000000 3 C 3.340560 1.486078 0.000000 4 O 3.982945 2.351060 1.355884 0.000000 5 C 1.500348 2.659619 3.208609 3.723236 0.000000 6 O 2.513352 3.139482 3.293282 3.298577 1.360009 7 C 5.281366 3.674578 2.355688 1.437413 4.763930 8 H 5.363022 4.019497 2.653117 2.084251 4.567829 9 H 5.890399 4.029715 2.648230 2.089600 5.510168 10 H 5.848418 4.374761 3.240212 2.024510 5.338052 11 C 3.028848 3.611868 3.903716 3.505612 2.471671 12 H 4.038125 4.617918 4.701451 4.140209 3.255125 13 H 3.309608 3.263646 3.436332 2.776693 3.021377 14 H 2.821645 3.893394 4.536191 4.289701 2.673631 15 C 1.439271 2.219848 3.555927 3.902899 2.670564 16 H 2.244377 3.264148 4.618086 4.877498 3.512550 17 C 2.238054 1.440515 2.588132 2.805149 3.091024 18 H 3.289532 2.252939 3.002969 2.809253 4.027173 19 H 1.093650 2.957240 4.159846 4.970827 2.107351 20 H 2.332867 1.084027 2.146866 3.286396 3.041044 21 O 4.078530 2.392055 1.213700 2.269690 3.776997 22 O 2.340172 3.403859 3.755500 4.471066 1.212016 6 7 8 9 10 6 O 0.000000 7 C 4.166346 0.000000 8 H 3.937281 1.092925 0.000000 9 H 5.093090 1.093319 1.780336 0.000000 10 H 4.524079 1.090295 1.796301 1.796045 0.000000 11 C 1.429610 4.439839 4.463763 5.432109 4.487403 12 H 2.017194 4.802140 4.697842 5.865753 4.689356 13 H 2.085272 3.757770 4.018161 4.713387 3.698140 14 H 2.100540 5.377227 5.475350 6.314160 5.439019 15 C 3.177367 5.321865 5.671705 5.902282 5.714682 16 H 3.979629 6.297516 6.690428 6.885124 6.596190 17 C 3.327268 4.240726 4.767535 4.716397 4.635669 18 H 3.991216 4.151926 4.878244 4.576483 4.343925 19 H 3.341726 6.234230 6.247936 6.779001 6.870345 20 H 3.863094 4.487214 4.755621 4.674030 5.294709 21 O 3.998284 2.657544 2.655305 2.638956 3.718628 22 O 2.208602 5.318758 4.919277 5.985261 6.013170 11 12 13 14 15 11 C 0.000000 12 H 1.093138 0.000000 13 H 1.092694 1.786500 0.000000 14 H 1.093648 1.783398 1.786340 0.000000 15 C 3.066570 4.143343 2.995448 2.676434 0.000000 16 H 3.623838 4.621494 3.611488 2.937792 1.088789 17 C 3.215877 4.274361 2.716375 3.229613 1.363396 18 H 3.579598 4.535139 2.799433 3.644622 2.222265 19 H 3.968036 4.907600 4.366105 3.629984 2.192232 20 H 4.502818 5.521979 4.282147 4.664686 2.622300 21 O 4.861410 5.571413 4.515635 5.541016 4.552713 22 O 3.520211 4.114491 4.137054 3.757008 3.709626 16 17 18 19 20 16 H 0.000000 17 C 2.217757 0.000000 18 H 2.771311 1.087160 0.000000 19 H 2.665651 3.149197 4.210409 0.000000 20 H 3.553906 2.186032 3.042829 2.740693 0.000000 21 O 5.626790 3.698833 4.165163 4.705183 2.596637 22 O 4.514331 4.132188 5.111947 2.458124 3.501912 21 22 21 O 0.000000 22 O 3.962510 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 -1.872379 -0.807859 0.318115 2 6 0 0.215414 -1.351355 0.170971 3 6 0 1.458191 -0.585573 0.449380 4 8 0 1.887019 0.084430 -0.648629 5 6 0 -1.515198 0.573349 0.782582 6 8 0 -1.018301 1.527099 -0.049932 7 6 0 3.075772 0.868894 -0.454624 8 1 0 2.901510 1.635866 0.304237 9 1 0 3.907250 0.234397 -0.136181 10 1 0 3.287883 1.324532 -1.422170 11 6 0 -1.194012 1.541883 -1.468626 12 1 0 -1.213315 2.598578 -1.747864 13 1 0 -0.358978 1.045211 -1.968640 14 1 0 -2.134079 1.071424 -1.770302 15 6 0 -1.691663 -1.441255 -0.961592 16 1 0 -2.499226 -1.837058 -1.575306 17 6 0 -0.344132 -1.542477 -1.142598 18 1 0 0.226132 -1.690991 -2.056194 19 1 0 -2.615939 -1.208888 1.012642 20 1 0 -0.013142 -2.065283 0.954032 21 8 0 2.013933 -0.547255 1.527688 22 8 0 -1.667658 0.855547 1.951386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634677 0.7331576 0.7117805 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 728.8382782144 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000680 -0.000125 -0.000034 Ang= -0.08 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) = -611.654841981 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000009304 0.000007074 0.000006135 2 6 -0.000001887 -0.000004642 0.000002658 3 6 0.000008197 -0.000006312 -0.000004604 4 8 -0.000005309 0.000007912 0.000000877 5 6 -0.000000337 -0.000003719 -0.000018685 6 8 -0.000005690 0.000020093 0.000021452 7 6 0.000003095 -0.000008057 -0.000000649 8 1 -0.000001024 0.000003477 -0.000001942 9 1 -0.000000806 -0.000000490 0.000004569 10 1 0.000002299 -0.000004587 -0.000001969 11 6 -0.000003551 -0.000017571 -0.000005592 12 1 0.000005838 -0.000003045 0.000000886 13 1 -0.000001073 -0.000014280 -0.000008570 14 1 -0.000001952 0.000002594 0.000000396 15 6 0.000014552 0.000003982 0.000000965 16 1 -0.000000056 -0.000000657 0.000001047 17 6 -0.000005194 0.000017115 0.000004242 18 1 0.000000006 -0.000001997 0.000000591 19 1 -0.000004936 0.000002344 -0.000001929 20 1 0.000002825 -0.000003785 -0.000003334 21 8 -0.000004937 0.000007653 0.000003239 22 8 0.000009244 -0.000003103 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021452 RMS 0.000007117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081566 RMS 0.000013706 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17714 0.00229 0.00296 0.00705 0.01115 Eigenvalues --- 0.01496 0.01916 0.02031 0.02385 0.02705 Eigenvalues --- 0.02996 0.05984 0.06823 0.07137 0.08457 Eigenvalues --- 0.08510 0.08644 0.08966 0.10164 0.10507 Eigenvalues --- 0.11091 0.12393 0.12796 0.13169 0.13466 Eigenvalues --- 0.15264 0.17955 0.18643 0.18681 0.18910 Eigenvalues --- 0.19444 0.20058 0.20825 0.21407 0.24199 Eigenvalues --- 0.24277 0.25436 0.28747 0.29455 0.32681 Eigenvalues --- 0.33046 0.33224 0.33380 0.33945 0.34123 Eigenvalues --- 0.34248 0.34361 0.35804 0.35939 0.37979 Eigenvalues --- 0.38464 0.39783 0.40698 0.41264 0.43315 Eigenvalues --- 0.53840 0.56998 0.72993 0.88381 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38289 0.37732 -0.30200 -0.29483 -0.25375 D16 A27 D13 D8 A31 1 -0.24153 -0.20339 -0.20114 -0.20072 -0.19131 RFO step: Lambda0=1.873501354D-15 Lambda=-1.87132095D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109309 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83525 -0.00002 0.00000 0.00000 0.00000 2.83525 R2 2.71983 0.00000 0.00000 0.00001 0.00001 2.71984 R3 2.06670 0.00000 0.00000 0.00001 0.00001 2.06671 R4 2.80828 0.00000 0.00000 0.00000 0.00000 2.80828 R5 2.72218 0.00000 0.00000 0.00001 0.00001 2.72219 R6 2.04851 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.56225 0.00000 0.00000 0.00005 0.00005 2.56230 R8 2.29356 0.00000 0.00000 -0.00001 -0.00001 2.29355 R9 2.71632 0.00000 0.00000 0.00000 0.00000 2.71632 R10 2.57004 -0.00002 0.00000 -0.00003 -0.00003 2.57002 R11 2.29038 0.00000 0.00000 0.00001 0.00001 2.29039 R12 2.70157 0.00000 0.00000 0.00003 0.00003 2.70160 R13 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R14 2.06607 0.00000 0.00000 -0.00002 -0.00002 2.06605 R15 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R16 2.06573 0.00000 0.00000 -0.00002 -0.00002 2.06571 R17 2.06489 0.00001 0.00000 -0.00003 -0.00003 2.06487 R18 2.06669 0.00000 0.00000 0.00003 0.00003 2.06673 R19 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R20 2.57644 0.00000 0.00000 -0.00002 -0.00002 2.57642 R21 2.05443 0.00000 0.00000 0.00000 0.00000 2.05444 A1 2.27903 -0.00004 0.00000 0.00010 0.00010 2.27913 A2 1.87846 0.00002 0.00000 -0.00003 -0.00003 1.87843 A3 2.08133 0.00002 0.00000 -0.00005 -0.00005 2.08128 A4 2.17007 0.00000 0.00000 0.00000 0.00000 2.17007 A5 1.96099 0.00000 0.00000 -0.00002 -0.00002 1.96096 A6 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A7 1.94702 0.00001 0.00000 -0.00001 -0.00001 1.94701 A8 2.17201 0.00000 0.00000 0.00002 0.00002 2.17203 A9 2.16404 0.00000 0.00000 -0.00001 -0.00001 2.16403 A10 2.00638 -0.00001 0.00000 -0.00001 -0.00001 2.00636 A11 2.14489 -0.00005 0.00000 0.00009 0.00009 2.14498 A12 2.07480 0.00002 0.00000 -0.00005 -0.00005 2.07475 A13 2.06348 0.00003 0.00000 -0.00004 -0.00004 2.06344 A14 2.17707 -0.00008 0.00000 -0.00009 -0.00009 2.17698 A15 1.92286 0.00000 0.00000 -0.00003 -0.00003 1.92283 A16 1.93001 0.00000 0.00000 0.00003 0.00003 1.93004 A17 1.84334 0.00000 0.00000 0.00000 0.00000 1.84335 A18 1.90317 0.00000 0.00000 -0.00001 -0.00001 1.90316 A19 1.93256 0.00000 0.00000 -0.00005 -0.00005 1.93251 A20 1.93162 0.00000 0.00000 0.00006 0.00006 1.93168 A21 1.83969 0.00000 0.00000 -0.00015 -0.00015 1.83954 A22 1.93422 0.00000 0.00000 0.00021 0.00021 1.93443 A23 1.95512 0.00000 0.00000 -0.00007 -0.00007 1.95505 A24 1.91345 0.00001 0.00000 -0.00002 -0.00002 1.91343 A25 1.90730 0.00000 0.00000 0.00000 0.00000 1.90730 A26 1.91254 0.00000 0.00000 0.00003 0.00003 1.91256 A27 2.17490 0.00000 0.00000 -0.00001 -0.00001 2.17490 A28 1.84919 -0.00001 0.00000 0.00000 0.00000 1.84920 A29 2.25397 0.00000 0.00000 0.00000 0.00000 2.25396 A30 1.82658 0.00000 0.00000 -0.00001 -0.00001 1.82657 A31 2.19035 0.00000 0.00000 0.00001 0.00001 2.19036 A32 2.26549 0.00000 0.00000 0.00000 0.00000 2.26548 D1 0.09628 0.00000 0.00000 0.00085 0.00085 0.09713 D2 -3.03865 0.00001 0.00000 0.00058 0.00058 -3.03808 D3 -2.71894 0.00000 0.00000 0.00079 0.00079 -2.71815 D4 0.42931 0.00001 0.00000 0.00052 0.00052 0.42983 D5 -2.10122 0.00000 0.00000 -0.00005 -0.00005 -2.10127 D6 1.14051 -0.00001 0.00000 0.00001 0.00001 1.14053 D7 0.68257 0.00000 0.00000 0.00003 0.00003 0.68260 D8 -2.35888 -0.00001 0.00000 0.00008 0.00008 -2.35880 D9 0.16728 -0.00001 0.00000 0.00003 0.00003 0.16732 D10 -2.99013 -0.00001 0.00000 0.00006 0.00006 -2.99007 D11 2.91081 -0.00001 0.00000 -0.00002 -0.00002 2.91079 D12 -0.24661 -0.00001 0.00000 0.00001 0.00001 -0.24660 D13 -2.46065 0.00000 0.00000 -0.00002 -0.00002 -2.46068 D14 0.64216 0.00000 0.00000 0.00000 0.00000 0.64216 D15 1.10460 0.00000 0.00000 0.00004 0.00004 1.10464 D16 -2.07577 0.00000 0.00000 0.00007 0.00007 -2.07570 D17 3.12494 0.00000 0.00000 0.00031 0.00031 3.12525 D18 -0.00091 0.00000 0.00000 0.00028 0.00028 -0.00063 D19 -1.06618 -0.00001 0.00000 -0.00237 -0.00237 -1.06855 D20 1.03893 -0.00001 0.00000 -0.00238 -0.00239 1.03655 D21 3.12932 -0.00001 0.00000 -0.00230 -0.00230 3.12702 D22 0.39688 0.00000 0.00000 -0.00167 -0.00167 0.39521 D23 -2.75133 0.00000 0.00000 -0.00140 -0.00140 -2.75273 D24 2.59409 0.00001 0.00000 0.00299 0.00299 2.59708 D25 -1.62030 0.00002 0.00000 0.00299 0.00299 -1.61731 D26 0.52161 0.00001 0.00000 0.00313 0.00313 0.52474 D27 0.29539 0.00000 0.00000 -0.00008 -0.00008 0.29532 D28 -2.80510 0.00000 0.00000 -0.00011 -0.00011 -2.80521 D29 -2.73991 0.00000 0.00000 -0.00001 -0.00001 -2.73993 D30 0.44278 0.00000 0.00000 -0.00004 -0.00004 0.44273 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003880 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-9.356605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834358 -0.926132 0.230592 2 6 0 0.263562 -1.337425 -0.093956 3 6 0 1.488257 -0.584156 0.281717 4 8 0 1.843207 0.301849 -0.681350 5 6 0 -1.508399 0.355329 0.939574 6 8 0 -1.085190 1.472301 0.289304 7 6 0 3.009792 1.086867 -0.383056 8 1 0 2.840350 1.687868 0.513937 9 1 0 3.876744 0.440753 -0.221021 10 1 0 3.163431 1.726382 -1.252629 11 6 0 -1.323124 1.749513 -1.092856 12 1 0 -1.391943 2.838223 -1.162862 13 1 0 -0.493803 1.393718 -1.708962 14 1 0 -2.258340 1.305171 -1.445040 15 6 0 -1.686932 -1.294480 -1.152917 16 1 0 -2.505575 -1.601432 -1.801813 17 6 0 -0.345882 -1.298852 -1.398635 18 1 0 0.188657 -1.244408 -2.343740 19 1 0 -2.531214 -1.485471 0.861155 20 1 0 0.096314 -2.197348 0.544542 21 8 0 2.089231 -0.727803 1.326348 22 8 0 -1.618999 0.401425 2.145657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162351 0.000000 3 C 3.340559 1.486076 0.000000 4 O 3.982971 2.351070 1.355910 0.000000 5 C 1.500349 2.659595 3.208638 3.723375 0.000000 6 O 2.513400 3.140156 3.294193 3.299642 1.359994 7 C 5.281526 3.674582 2.355697 1.437412 4.764299 8 H 5.363411 4.020170 2.654087 2.084239 4.568199 9 H 5.889738 4.029038 2.647273 2.089609 5.509450 10 H 5.849246 4.374778 3.240218 2.024512 5.339620 11 C 3.028523 3.611726 3.903758 3.505813 2.471608 12 H 4.038294 4.617283 4.700536 4.138991 3.255544 13 H 3.307668 3.262054 3.435601 2.776650 3.020332 14 H 2.822449 3.894706 4.537426 4.290987 2.674134 15 C 1.439275 2.219836 3.555919 3.902887 2.670631 16 H 2.244378 3.264138 4.618078 4.877482 3.512617 17 C 2.238049 1.440520 2.588134 2.805148 3.091114 18 H 3.289540 2.252952 3.002984 2.809268 4.027320 19 H 1.093653 2.957182 4.159840 4.970855 2.107332 20 H 2.332820 1.084029 2.146851 3.286401 3.040940 21 O 4.078549 2.392064 1.213696 2.269705 3.776997 22 O 2.340141 3.403454 3.755088 4.470878 1.212020 6 7 8 9 10 6 O 0.000000 7 C 4.167674 0.000000 8 H 3.937867 1.092936 0.000000 9 H 5.093654 1.093309 1.780330 0.000000 10 H 4.526908 1.090295 1.796280 1.796071 0.000000 11 C 1.429624 4.440392 4.463194 5.432456 4.489459 12 H 2.017084 4.801106 4.695452 5.864639 4.689955 13 H 2.085421 3.758639 4.018007 4.714212 3.700577 14 H 2.100514 5.378539 5.475462 6.315433 5.441511 15 C 3.177605 5.321910 5.671780 5.902030 5.715031 16 H 3.979711 6.297547 6.690374 6.885014 6.596483 17 C 3.327913 4.240708 4.767652 4.716308 4.635584 18 H 3.992006 4.151859 4.878118 4.576864 4.343432 19 H 3.341618 6.234399 6.248547 6.778154 6.871177 20 H 3.863602 4.487189 4.756635 4.673041 5.294591 21 O 3.999108 2.657541 2.657002 2.637248 3.718609 22 O 2.208568 5.318827 4.919678 5.983803 6.014607 11 12 13 14 15 11 C 0.000000 12 H 1.093127 0.000000 13 H 1.092680 1.786470 0.000000 14 H 1.093664 1.783401 1.786361 0.000000 15 C 3.066245 4.143231 2.993185 2.677691 0.000000 16 H 3.623485 4.621577 3.609262 2.938835 1.088789 17 C 3.215748 4.273784 2.714428 3.231190 1.363383 18 H 3.579630 4.534385 2.797929 3.646342 2.222251 19 H 3.967715 4.908046 4.364204 3.630520 2.192208 20 H 4.502620 5.521514 4.280453 4.665884 2.622309 21 O 4.861461 5.570572 4.515089 5.542106 4.552723 22 O 3.520347 4.115317 4.136279 3.757475 3.709623 16 17 18 19 20 16 H 0.000000 17 C 2.217743 0.000000 18 H 2.771288 1.087160 0.000000 19 H 2.665615 3.149152 4.210363 0.000000 20 H 3.553917 2.186040 3.042827 2.740605 0.000000 21 O 5.626798 3.698838 4.165166 4.705207 2.596632 22 O 4.514418 4.132043 5.111856 2.458141 3.501355 21 22 21 O 0.000000 22 O 3.961993 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 -1.872265 -0.807850 0.318349 2 6 0 0.215561 -1.351150 0.171486 3 6 0 1.458278 -0.585167 0.449598 4 8 0 1.887089 0.084395 -0.648719 5 6 0 -1.515269 0.573533 0.782443 6 8 0 -1.019321 1.527463 -0.050405 7 6 0 3.076012 0.868701 -0.455122 8 1 0 2.901221 1.637499 0.301785 9 1 0 3.906799 0.234549 -0.134239 10 1 0 3.289448 1.322071 -1.423441 11 6 0 -1.194436 1.541016 -1.469198 12 1 0 -1.211971 2.597476 -1.749400 13 1 0 -0.360075 1.042573 -1.968544 14 1 0 -2.135203 1.071792 -1.770676 15 6 0 -1.691447 -1.441716 -0.961116 16 1 0 -2.498955 -1.837851 -1.574688 17 6 0 -0.343914 -1.542911 -1.142026 18 1 0 0.226389 -1.691819 -2.055534 19 1 0 -2.615784 -1.208758 1.012993 20 1 0 -0.012941 -2.064762 0.954852 21 8 0 2.014019 -0.546353 1.527885 22 8 0 -1.667294 0.855806 1.951290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634644 0.7330931 0.7117412 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 728.8279026575 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000017 -0.000046 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) = -611.654842120 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000012382 0.000007424 0.000000544 2 6 0.000000492 -0.000004941 0.000002765 3 6 0.000006361 0.000006185 -0.000010509 4 8 -0.000003331 -0.000008948 0.000006602 5 6 -0.000003630 -0.000006128 -0.000004346 6 8 0.000007967 0.000007565 0.000000923 7 6 0.000000797 -0.000002878 0.000001066 8 1 -0.000000212 0.000000854 -0.000000991 9 1 -0.000000069 -0.000000413 0.000001367 10 1 0.000000821 -0.000002006 -0.000001186 11 6 -0.000006016 -0.000004718 0.000000043 12 1 0.000000045 -0.000001922 0.000000751 13 1 0.000002010 -0.000005389 -0.000004319 14 1 0.000001574 -0.000001164 -0.000001267 15 6 0.000003018 0.000001771 0.000003295 16 1 -0.000000201 -0.000001209 0.000001257 17 6 0.000001062 0.000011507 0.000003305 18 1 0.000000740 -0.000001901 0.000000752 19 1 -0.000001268 0.000001332 -0.000000082 20 1 0.000002561 -0.000003717 -0.000003910 21 8 -0.000005204 0.000006478 0.000003564 22 8 0.000004863 0.000002220 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012382 RMS 0.000004301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034008 RMS 0.000006684 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17717 0.00243 0.00298 0.00556 0.01098 Eigenvalues --- 0.01492 0.01930 0.02065 0.02388 0.02709 Eigenvalues --- 0.03063 0.05994 0.06837 0.07158 0.08455 Eigenvalues --- 0.08511 0.08645 0.08963 0.10165 0.10507 Eigenvalues --- 0.11091 0.12392 0.12796 0.13172 0.13462 Eigenvalues --- 0.15261 0.17962 0.18639 0.18681 0.18910 Eigenvalues --- 0.19445 0.20058 0.20826 0.21385 0.24201 Eigenvalues --- 0.24278 0.25435 0.28727 0.29428 0.32681 Eigenvalues --- 0.33046 0.33223 0.33380 0.33946 0.34123 Eigenvalues --- 0.34247 0.34361 0.35804 0.35939 0.37978 Eigenvalues --- 0.38464 0.39783 0.40701 0.41257 0.43313 Eigenvalues --- 0.53832 0.56974 0.71914 0.88379 0.90605 Eigenvectors required to have negative eigenvalues: A28 A30 D6 D15 D5 1 0.38292 0.37738 -0.30178 -0.29488 -0.25363 D16 A27 D13 D8 A31 1 -0.24162 -0.20339 -0.20119 -0.20065 -0.19134 RFO step: Lambda0=4.972447454D-11 Lambda=-2.50175224D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041111 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83525 -0.00001 0.00000 -0.00001 -0.00001 2.83524 R2 2.71984 0.00000 0.00000 -0.00001 -0.00001 2.71983 R3 2.06671 0.00000 0.00000 0.00000 0.00000 2.06670 R4 2.80828 0.00000 0.00000 0.00000 0.00000 2.80827 R5 2.72219 0.00000 0.00000 0.00000 0.00000 2.72219 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.56230 -0.00001 0.00000 -0.00004 -0.00004 2.56226 R8 2.29355 0.00000 0.00000 0.00000 0.00000 2.29355 R9 2.71632 0.00000 0.00000 0.00000 0.00000 2.71632 R10 2.57002 0.00000 0.00000 0.00002 0.00002 2.57004 R11 2.29039 0.00000 0.00000 0.00000 0.00000 2.29038 R12 2.70160 0.00000 0.00000 0.00000 0.00000 2.70159 R13 2.06535 0.00000 0.00000 0.00001 0.00001 2.06535 R14 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06605 R15 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R16 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R19 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R20 2.57642 0.00000 0.00000 0.00001 0.00001 2.57643 R21 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 A1 2.27913 -0.00002 0.00000 -0.00003 -0.00003 2.27910 A2 1.87843 0.00001 0.00000 0.00003 0.00003 1.87846 A3 2.08128 0.00001 0.00000 0.00002 0.00002 2.08130 A4 2.17007 0.00000 0.00000 0.00002 0.00002 2.17009 A5 1.96096 0.00000 0.00000 0.00004 0.00004 1.96100 A6 2.08223 0.00000 0.00000 0.00000 0.00000 2.08223 A7 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A8 2.17203 0.00000 0.00000 -0.00001 -0.00001 2.17202 A9 2.16403 0.00000 0.00000 0.00001 0.00001 2.16404 A10 2.00636 0.00000 0.00000 -0.00002 -0.00002 2.00635 A11 2.14498 -0.00002 0.00000 -0.00001 -0.00001 2.14497 A12 2.07475 0.00001 0.00000 0.00003 0.00003 2.07477 A13 2.06344 0.00001 0.00000 -0.00002 -0.00002 2.06343 A14 2.17698 -0.00003 0.00000 -0.00002 -0.00002 2.17696 A15 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92282 A16 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A17 1.84335 0.00000 0.00000 -0.00001 -0.00001 1.84334 A18 1.90316 0.00000 0.00000 0.00000 0.00000 1.90315 A19 1.93251 0.00000 0.00000 -0.00001 -0.00001 1.93250 A20 1.93168 0.00000 0.00000 0.00002 0.00002 1.93169 A21 1.83954 0.00000 0.00000 -0.00002 -0.00002 1.83951 A22 1.93443 0.00000 0.00000 0.00003 0.00003 1.93446 A23 1.95505 0.00000 0.00000 0.00000 0.00000 1.95505 A24 1.91343 0.00000 0.00000 0.00000 0.00000 1.91344 A25 1.90730 0.00000 0.00000 0.00000 0.00000 1.90730 A26 1.91256 0.00000 0.00000 -0.00001 -0.00001 1.91255 A27 2.17490 0.00000 0.00000 0.00000 0.00000 2.17490 A28 1.84920 -0.00001 0.00000 0.00000 0.00000 1.84920 A29 2.25396 0.00000 0.00000 0.00000 0.00000 2.25397 A30 1.82657 0.00000 0.00000 -0.00001 -0.00001 1.82656 A31 2.19036 0.00000 0.00000 0.00000 0.00000 2.19036 A32 2.26548 0.00000 0.00000 0.00001 0.00001 2.26549 D1 0.09713 0.00000 0.00000 0.00007 0.00007 0.09720 D2 -3.03808 0.00001 0.00000 0.00008 0.00008 -3.03800 D3 -2.71815 0.00000 0.00000 0.00001 0.00001 -2.71814 D4 0.42983 0.00000 0.00000 0.00002 0.00002 0.42985 D5 -2.10127 0.00000 0.00000 -0.00007 -0.00007 -2.10134 D6 1.14053 -0.00001 0.00000 -0.00011 -0.00011 1.14042 D7 0.68260 0.00000 0.00000 0.00000 0.00000 0.68260 D8 -2.35880 0.00000 0.00000 -0.00004 -0.00004 -2.35883 D9 0.16732 -0.00001 0.00000 -0.00061 -0.00061 0.16671 D10 -2.99007 -0.00001 0.00000 -0.00069 -0.00069 -2.99076 D11 2.91079 0.00000 0.00000 -0.00047 -0.00047 2.91032 D12 -0.24660 -0.00001 0.00000 -0.00055 -0.00055 -0.24715 D13 -2.46068 0.00000 0.00000 0.00017 0.00017 -2.46051 D14 0.64216 0.00000 0.00000 0.00015 0.00015 0.64232 D15 1.10464 0.00000 0.00000 0.00001 0.00001 1.10466 D16 -2.07570 0.00000 0.00000 0.00000 0.00000 -2.07570 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -0.00063 0.00000 0.00000 0.00009 0.00009 -0.00054 D19 -1.06855 0.00000 0.00000 -0.00046 -0.00046 -1.06901 D20 1.03655 0.00000 0.00000 -0.00047 -0.00047 1.03608 D21 3.12702 0.00000 0.00000 -0.00044 -0.00044 3.12657 D22 0.39521 0.00000 0.00000 0.00002 0.00002 0.39524 D23 -2.75273 0.00000 0.00000 0.00002 0.00002 -2.75271 D24 2.59708 0.00000 0.00000 0.00020 0.00020 2.59728 D25 -1.61731 0.00000 0.00000 0.00021 0.00021 -1.61710 D26 0.52474 0.00000 0.00000 0.00022 0.00022 0.52496 D27 0.29532 0.00000 0.00000 0.00002 0.00002 0.29534 D28 -2.80521 0.00000 0.00000 0.00004 0.00004 -2.80517 D29 -2.73993 0.00000 0.00000 -0.00002 -0.00002 -2.73994 D30 0.44273 0.00000 0.00000 0.00000 0.00000 0.44273 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.248390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4393 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4861 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4405 -DE/DX = 0.0 ! ! R6 R(2,20) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3559 -DE/DX = 0.0 ! ! R8 R(3,21) 1.2137 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4374 -DE/DX = 0.0 ! ! R10 R(5,6) 1.36 -DE/DX = 0.0 ! ! R11 R(5,22) 1.212 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4296 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0903 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0931 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0927 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0937 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3634 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0872 -DE/DX = 0.0 ! ! A1 A(5,1,15) 130.5846 -DE/DX = 0.0 ! ! A2 A(5,1,19) 107.6261 -DE/DX = 0.0 ! ! A3 A(15,1,19) 119.2487 -DE/DX = 0.0 ! ! A4 A(3,2,17) 124.3358 -DE/DX = 0.0 ! ! A5 A(3,2,20) 112.355 -DE/DX = 0.0 ! ! A6 A(17,2,20) 119.3031 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5555 -DE/DX = 0.0 ! ! A8 A(2,3,21) 124.4479 -DE/DX = 0.0 ! ! A9 A(4,3,21) 123.99 -DE/DX = 0.0 ! ! A10 A(3,4,7) 114.9562 -DE/DX = 0.0 ! ! A11 A(1,5,6) 122.8982 -DE/DX = 0.0 ! ! A12 A(1,5,22) 118.8742 -DE/DX = 0.0 ! ! A13 A(6,5,22) 118.2266 -DE/DX = 0.0 ! ! A14 A(5,6,11) 124.7316 -DE/DX = 0.0 ! ! A15 A(4,7,8) 110.1702 -DE/DX = 0.0 ! ! A16 A(4,7,9) 110.583 -DE/DX = 0.0 ! ! A17 A(4,7,10) 105.6161 -DE/DX = 0.0 ! ! A18 A(8,7,9) 109.0428 -DE/DX = 0.0 ! ! A19 A(8,7,10) 110.7245 -DE/DX = 0.0 ! ! A20 A(9,7,10) 110.6769 -DE/DX = 0.0 ! ! A21 A(6,11,12) 105.3976 -DE/DX = 0.0 ! ! A22 A(6,11,13) 110.8347 -DE/DX = 0.0 ! ! A23 A(6,11,14) 112.0162 -DE/DX = 0.0 ! ! A24 A(12,11,13) 109.6317 -DE/DX = 0.0 ! ! A25 A(12,11,14) 109.2802 -DE/DX = 0.0 ! ! A26 A(13,11,14) 109.5819 -DE/DX = 0.0 ! ! A27 A(1,15,16) 124.6124 -DE/DX = 0.0 ! ! A28 A(1,15,17) 105.9511 -DE/DX = 0.0 ! ! A29 A(16,15,17) 129.1426 -DE/DX = 0.0 ! ! A30 A(2,17,15) 104.6549 -DE/DX = 0.0 ! ! A31 A(2,17,18) 125.4983 -DE/DX = 0.0 ! ! A32 A(15,17,18) 129.8027 -DE/DX = 0.0 ! ! D1 D(15,1,5,6) 5.565 -DE/DX = 0.0 ! ! D2 D(15,1,5,22) -174.0689 -DE/DX = 0.0 ! ! D3 D(19,1,5,6) -155.7386 -DE/DX = 0.0 ! ! D4 D(19,1,5,22) 24.6276 -DE/DX = 0.0 ! ! D5 D(5,1,15,16) -120.3937 -DE/DX = 0.0 ! ! D6 D(5,1,15,17) 65.3473 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 39.11 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -135.149 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 9.5865 -DE/DX = 0.0 ! ! D10 D(17,2,3,21) -171.3184 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) 166.7759 -DE/DX = 0.0 ! ! D12 D(20,2,3,21) -14.1289 -DE/DX = 0.0 ! ! D13 D(3,2,17,15) -140.9863 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) 36.7933 -DE/DX = 0.0 ! ! D15 D(20,2,17,15) 63.2914 -DE/DX = 0.0 ! ! D16 D(20,2,17,18) -118.9289 -DE/DX = 0.0 ! ! D17 D(2,3,4,7) 179.0638 -DE/DX = 0.0 ! ! D18 D(21,3,4,7) -0.0363 -DE/DX = 0.0 ! ! D19 D(3,4,7,8) -61.2236 -DE/DX = 0.0 ! ! D20 D(3,4,7,9) 59.3897 -DE/DX = 0.0 ! ! D21 D(3,4,7,10) 179.1648 -DE/DX = 0.0 ! ! D22 D(1,5,6,11) 22.644 -DE/DX = 0.0 ! ! D23 D(22,5,6,11) -157.7198 -DE/DX = 0.0 ! ! D24 D(5,6,11,12) 148.8019 -DE/DX = 0.0 ! ! D25 D(5,6,11,13) -92.665 -DE/DX = 0.0 ! ! D26 D(5,6,11,14) 30.0656 -DE/DX = 0.0 ! ! D27 D(1,15,17,2) 16.9203 -DE/DX = 0.0 ! ! D28 D(1,15,17,18) -160.7266 -DE/DX = 0.0 ! ! D29 D(16,15,17,2) -156.9862 -DE/DX = 0.0 ! ! D30 D(16,15,17,18) 25.3668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834358 -0.926132 0.230592 2 6 0 0.263562 -1.337425 -0.093956 3 6 0 1.488257 -0.584156 0.281717 4 8 0 1.843207 0.301849 -0.681350 5 6 0 -1.508399 0.355329 0.939574 6 8 0 -1.085190 1.472301 0.289304 7 6 0 3.009792 1.086867 -0.383056 8 1 0 2.840350 1.687868 0.513937 9 1 0 3.876744 0.440753 -0.221021 10 1 0 3.163431 1.726382 -1.252629 11 6 0 -1.323124 1.749513 -1.092856 12 1 0 -1.391943 2.838223 -1.162862 13 1 0 -0.493803 1.393718 -1.708962 14 1 0 -2.258340 1.305171 -1.445040 15 6 0 -1.686932 -1.294480 -1.152917 16 1 0 -2.505575 -1.601432 -1.801813 17 6 0 -0.345882 -1.298852 -1.398635 18 1 0 0.188657 -1.244408 -2.343740 19 1 0 -2.531214 -1.485471 0.861155 20 1 0 0.096314 -2.197348 0.544542 21 8 0 2.089231 -0.727803 1.326348 22 8 0 -1.618999 0.401425 2.145657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162351 0.000000 3 C 3.340559 1.486076 0.000000 4 O 3.982971 2.351070 1.355910 0.000000 5 C 1.500349 2.659595 3.208638 3.723375 0.000000 6 O 2.513400 3.140156 3.294193 3.299642 1.359994 7 C 5.281526 3.674582 2.355697 1.437412 4.764299 8 H 5.363411 4.020170 2.654087 2.084239 4.568199 9 H 5.889738 4.029038 2.647273 2.089609 5.509450 10 H 5.849246 4.374778 3.240218 2.024512 5.339620 11 C 3.028523 3.611726 3.903758 3.505813 2.471608 12 H 4.038294 4.617283 4.700536 4.138991 3.255544 13 H 3.307668 3.262054 3.435601 2.776650 3.020332 14 H 2.822449 3.894706 4.537426 4.290987 2.674134 15 C 1.439275 2.219836 3.555919 3.902887 2.670631 16 H 2.244378 3.264138 4.618078 4.877482 3.512617 17 C 2.238049 1.440520 2.588134 2.805148 3.091114 18 H 3.289540 2.252952 3.002984 2.809268 4.027320 19 H 1.093653 2.957182 4.159840 4.970855 2.107332 20 H 2.332820 1.084029 2.146851 3.286401 3.040940 21 O 4.078549 2.392064 1.213696 2.269705 3.776997 22 O 2.340141 3.403454 3.755088 4.470878 1.212020 6 7 8 9 10 6 O 0.000000 7 C 4.167674 0.000000 8 H 3.937867 1.092936 0.000000 9 H 5.093654 1.093309 1.780330 0.000000 10 H 4.526908 1.090295 1.796280 1.796071 0.000000 11 C 1.429624 4.440392 4.463194 5.432456 4.489459 12 H 2.017084 4.801106 4.695452 5.864639 4.689955 13 H 2.085421 3.758639 4.018007 4.714212 3.700577 14 H 2.100514 5.378539 5.475462 6.315433 5.441511 15 C 3.177605 5.321910 5.671780 5.902030 5.715031 16 H 3.979711 6.297547 6.690374 6.885014 6.596483 17 C 3.327913 4.240708 4.767652 4.716308 4.635584 18 H 3.992006 4.151859 4.878118 4.576864 4.343432 19 H 3.341618 6.234399 6.248547 6.778154 6.871177 20 H 3.863602 4.487189 4.756635 4.673041 5.294591 21 O 3.999108 2.657541 2.657002 2.637248 3.718609 22 O 2.208568 5.318827 4.919678 5.983803 6.014607 11 12 13 14 15 11 C 0.000000 12 H 1.093127 0.000000 13 H 1.092680 1.786470 0.000000 14 H 1.093664 1.783401 1.786361 0.000000 15 C 3.066245 4.143231 2.993185 2.677691 0.000000 16 H 3.623485 4.621577 3.609262 2.938835 1.088789 17 C 3.215748 4.273784 2.714428 3.231190 1.363383 18 H 3.579630 4.534385 2.797929 3.646342 2.222251 19 H 3.967715 4.908046 4.364204 3.630520 2.192208 20 H 4.502620 5.521514 4.280453 4.665884 2.622309 21 O 4.861461 5.570572 4.515089 5.542106 4.552723 22 O 3.520347 4.115317 4.136279 3.757475 3.709623 16 17 18 19 20 16 H 0.000000 17 C 2.217743 0.000000 18 H 2.771288 1.087160 0.000000 19 H 2.665615 3.149152 4.210363 0.000000 20 H 3.553917 2.186040 3.042827 2.740605 0.000000 21 O 5.626798 3.698838 4.165166 4.705207 2.596632 22 O 4.514418 4.132043 5.111856 2.458141 3.501355 21 22 21 O 0.000000 22 O 3.961993 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 -1.872265 -0.807850 0.318349 2 6 0 0.215561 -1.351150 0.171486 3 6 0 1.458278 -0.585167 0.449598 4 8 0 1.887089 0.084395 -0.648719 5 6 0 -1.515269 0.573533 0.782443 6 8 0 -1.019321 1.527463 -0.050405 7 6 0 3.076012 0.868701 -0.455122 8 1 0 2.901221 1.637499 0.301785 9 1 0 3.906799 0.234549 -0.134239 10 1 0 3.289448 1.322071 -1.423441 11 6 0 -1.194436 1.541016 -1.469198 12 1 0 -1.211971 2.597476 -1.749400 13 1 0 -0.360075 1.042573 -1.968544 14 1 0 -2.135203 1.071792 -1.770676 15 6 0 -1.691447 -1.441716 -0.961116 16 1 0 -2.498955 -1.837851 -1.574688 17 6 0 -0.343914 -1.542911 -1.142026 18 1 0 0.226389 -1.691819 -2.055534 19 1 0 -2.615784 -1.208758 1.012993 20 1 0 -0.012941 -2.064762 0.954852 21 8 0 2.014019 -0.546353 1.527885 22 8 0 -1.667294 0.855806 1.951290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634644 0.7330931 0.7117412 ********************************************************************** 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 -- -19.20051 -19.18265 -19.14136 -19.12099 -10.31932 Alpha occ. eigenvalues -- -10.31753 -10.24464 -10.24416 -10.24256 -10.23713 Alpha occ. eigenvalues -- -10.21958 -10.21804 -1.10606 -1.08781 -1.01821 Alpha occ. eigenvalues -- -1.00668 -0.86691 -0.76254 -0.73049 -0.71328 Alpha occ. eigenvalues -- -0.68244 -0.59821 -0.57447 -0.55826 -0.53293 Alpha occ. eigenvalues -- -0.50102 -0.49075 -0.48395 -0.47183 -0.46329 Alpha occ. eigenvalues -- -0.46094 -0.43081 -0.42038 -0.41185 -0.40554 Alpha occ. eigenvalues -- -0.39908 -0.39150 -0.36461 -0.34136 -0.30736 Alpha occ. eigenvalues -- -0.29768 -0.28784 -0.27145 -0.26068 -0.25852 Alpha virt. eigenvalues -- -0.09095 -0.02002 0.04317 0.06216 0.09381 Alpha virt. eigenvalues -- 0.11540 0.11865 0.12149 0.12818 0.13958 Alpha virt. eigenvalues -- 0.14738 0.15103 0.15357 0.17090 0.17604 Alpha virt. eigenvalues -- 0.18580 0.20855 0.23935 0.26940 0.28293 Alpha virt. eigenvalues -- 0.31593 0.33389 0.34824 0.39803 0.44573 Alpha virt. eigenvalues -- 0.46019 0.47741 0.49377 0.49969 0.50480 Alpha virt. eigenvalues -- 0.53747 0.54881 0.55685 0.56997 0.57630 Alpha virt. eigenvalues -- 0.61051 0.62464 0.63865 0.64586 0.65684 Alpha virt. eigenvalues -- 0.66792 0.68795 0.72133 0.73560 0.74387 Alpha virt. eigenvalues -- 0.76796 0.79485 0.80524 0.81692 0.82270 Alpha virt. eigenvalues -- 0.82874 0.84681 0.85364 0.85951 0.87206 Alpha virt. eigenvalues -- 0.87802 0.89031 0.91853 0.94342 0.94752 Alpha virt. eigenvalues -- 0.97000 0.98459 0.99585 1.01372 1.01503 Alpha virt. eigenvalues -- 1.04335 1.05617 1.06780 1.08020 1.12097 Alpha virt. eigenvalues -- 1.13006 1.15372 1.16876 1.19880 1.22617 Alpha virt. eigenvalues -- 1.26699 1.31331 1.33212 1.37143 1.38872 Alpha virt. eigenvalues -- 1.40317 1.43245 1.47688 1.51957 1.52316 Alpha virt. eigenvalues -- 1.55096 1.58152 1.60171 1.64462 1.67974 Alpha virt. eigenvalues -- 1.70396 1.72799 1.75388 1.78015 1.79994 Alpha virt. eigenvalues -- 1.80659 1.81221 1.85801 1.87100 1.91635 Alpha virt. eigenvalues -- 1.91979 1.97181 1.98067 1.99192 1.99605 Alpha virt. eigenvalues -- 2.00954 2.01798 2.04200 2.05374 2.08221 Alpha virt. eigenvalues -- 2.10121 2.10386 2.12190 2.15021 2.16888 Alpha virt. eigenvalues -- 2.18675 2.24511 2.25519 2.29916 2.30201 Alpha virt. eigenvalues -- 2.30691 2.34059 2.37118 2.41966 2.47756 Alpha virt. eigenvalues -- 2.51102 2.51658 2.55453 2.59395 2.62915 Alpha virt. eigenvalues -- 2.67204 2.68530 2.70132 2.74501 2.76886 Alpha virt. eigenvalues -- 2.82470 2.87732 2.95150 2.98853 3.07098 Alpha virt. eigenvalues -- 3.08299 3.15215 3.17287 3.94348 4.03786 Alpha virt. eigenvalues -- 4.12274 4.14430 4.21964 4.26122 4.29751 Alpha virt. eigenvalues -- 4.30061 4.35954 4.41281 4.61802 4.66604 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20051 -19.18265 -19.14136 -19.12099 -10.31932 1 1 C 1S 0.00001 0.00001 -0.00001 0.00005 0.00005 2 2S 0.00006 0.00014 -0.00003 0.00028 0.00021 3 2PX -0.00001 0.00000 -0.00001 0.00009 0.00009 4 2PY 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0.00000 0.29377 178 3PY 0.00000 0.00000 0.30416 179 3PZ 0.00000 0.00000 0.00000 0.20266 180 4XX -0.00932 0.00000 0.00000 0.00000 0.00133 181 4YY -0.00673 0.00000 0.00000 0.00000 0.00011 182 4ZZ -0.01633 0.00000 0.00000 0.00000 -0.00016 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 3S -0.00001 -0.00004 -0.00001 0.00000 0.00000 192 3PX -0.00003 0.00004 0.00004 0.00001 0.00000 193 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 194 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 195 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 197 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 198 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 199 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00045 182 4ZZ -0.00001 0.00314 183 4XY 0.00000 0.00000 0.00042 184 4XZ 0.00000 0.00000 0.00000 0.00163 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00174 186 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 3S 0.00000 0.00000 0.00000 0.00000 0.00000 192 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 197 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 198 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 199 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 4YZ 0.00000 0.00000 0.00000 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0.00000 0.00000 199 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 4YY 0.00078 197 4ZZ -0.00007 0.00342 198 4XY 0.00000 0.00000 0.00019 199 4XZ 0.00000 0.00000 0.00000 0.00202 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 C 1S 1.99238 2 2S 0.71237 3 2PX 0.58881 4 2PY 0.69165 5 2PZ 0.71712 6 3S 0.64606 7 3PX 0.36387 8 3PY 0.28633 9 3PZ 0.21571 10 4XX -0.00796 11 4YY -0.00135 12 4ZZ -0.00158 13 4XY 0.00433 14 4XZ 0.00853 15 4YZ 0.00910 16 2 C 1S 1.99241 17 2S 0.71064 18 2PX 0.62502 19 2PY 0.65500 20 2PZ 0.73409 21 3S 0.65327 22 3PX 0.28310 23 3PY 0.37821 24 3PZ 0.21830 25 4XX -0.00559 26 4YY -0.01030 27 4ZZ 0.00398 28 4XY 0.00549 29 4XZ 0.00665 30 4YZ 0.01019 31 3 C 1S 1.99204 32 2S 0.73228 33 2PX 0.67345 34 2PY 0.58832 35 2PZ 0.68458 36 3S 0.27202 37 3PX 0.13497 38 3PY 0.20219 39 3PZ 0.00408 40 4XX -0.00113 41 4YY -0.01747 42 4ZZ 0.01934 43 4XY 0.01092 44 4XZ 0.03206 45 4YZ 0.03319 46 4 O 1S 1.99225 47 2S 0.89902 48 2PX 0.94302 49 2PY 0.97848 50 2PZ 0.99809 51 3S 0.99264 52 3PX 0.52162 53 3PY 0.56030 54 3PZ 0.56229 55 4XX 0.00159 56 4YY -0.00343 57 4ZZ -0.00299 58 4XY 0.00464 59 4XZ 0.00614 60 4YZ 0.00682 61 5 C 1S 1.99217 62 2S 0.72574 63 2PX 0.53822 64 2PY 0.67404 65 2PZ 0.71884 66 3S 0.28881 67 3PX 0.24723 68 3PY 0.11248 69 3PZ 0.01077 70 4XX -0.02478 71 4YY 0.00274 72 4ZZ 0.01342 73 4XY 0.01160 74 4XZ 0.02641 75 4YZ 0.04628 76 6 O 1S 1.99219 77 2S 0.89477 78 2PX 1.06145 79 2PY 1.01772 80 2PZ 0.85066 81 3S 0.99058 82 3PX 0.65139 83 3PY 0.58597 84 3PZ 0.39599 85 4XX -0.01178 86 4YY -0.00590 87 4ZZ 0.01276 88 4XY 0.00440 89 4XZ 0.00495 90 4YZ 0.00664 91 7 C 1S 1.99180 92 2S 0.69185 93 2PX 0.61275 94 2PY 0.69305 95 2PZ 0.76601 96 3S 0.58306 97 3PX 0.20972 98 3PY 0.29107 99 3PZ 0.33305 100 4XX 0.00541 101 4YY 0.00152 102 4ZZ 0.00681 103 4XY 0.01708 104 4XZ 0.00661 105 4YZ 0.01255 106 8 H 1S 0.52728 107 2S 0.28852 108 9 H 1S 0.52866 109 2S 0.29859 110 10 H 1S 0.53255 111 2S 0.30450 112 11 C 1S 1.99180 113 2S 0.68980 114 2PX 0.75421 115 2PY 0.76355 116 2PZ 0.55328 117 3S 0.58148 118 3PX 0.33220 119 3PY 0.34707 120 3PZ 0.15155 121 4XX 0.00634 122 4YY 0.00728 123 4ZZ 0.00750 124 4XY 0.00598 125 4XZ 0.01383 126 4YZ 0.01082 127 12 H 1S 0.53189 128 2S 0.29960 129 13 H 1S 0.53120 130 2S 0.30029 131 14 H 1S 0.53238 132 2S 0.31712 133 15 C 1S 1.99203 134 2S 0.70745 135 2PX 0.76548 136 2PY 0.60925 137 2PZ 0.69442 138 3S 0.53254 139 3PX 0.20427 140 3PY 0.37877 141 3PZ 0.22078 142 4XX 0.00832 143 4YY -0.01777 144 4ZZ -0.00274 145 4XY 0.00797 146 4XZ 0.01238 147 4YZ 0.00461 148 16 H 1S 0.52685 149 2S 0.32141 150 17 C 1S 1.99198 151 2S 0.71259 152 2PX 0.76326 153 2PY 0.56381 154 2PZ 0.73406 155 3S 0.52116 156 3PX 0.18222 157 3PY 0.40896 158 3PZ 0.18528 159 4XX 0.00177 160 4YY -0.02350 161 4ZZ 0.00904 162 4XY 0.00538 163 4XZ 0.01555 164 4YZ 0.00396 165 18 H 1S 0.52648 166 2S 0.31677 167 19 H 1S 0.52624 168 2S 0.30156 169 20 H 1S 0.52161 170 2S 0.26804 171 21 O 1S 1.99244 172 2S 0.90444 173 2PX 0.98506 174 2PY 0.94663 175 2PZ 0.93867 176 3S 1.05195 177 3PX 0.58282 178 3PY 0.60359 179 3PZ 0.47264 180 4XX -0.01061 181 4YY -0.01223 182 4ZZ -0.00255 183 4XY 0.00193 184 4XZ 0.00867 185 4YZ 0.00755 186 22 O 1S 1.99248 187 2S 0.90481 188 2PX 0.87718 189 2PY 1.07729 190 2PZ 0.92087 191 3S 1.03882 192 3PX 0.56728 193 3PY 0.64306 194 3PZ 0.43657 195 4XX -0.00996 196 4YY -0.01328 197 4ZZ -0.00047 198 4XY 0.00090 199 4XZ 0.00951 200 4YZ 0.00719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376369 0.128940 -0.003166 0.000043 0.332624 -0.090465 2 C 0.128940 5.316247 0.357050 -0.102579 -0.010433 -0.002396 3 C -0.003166 0.357050 4.317579 0.260683 0.001154 0.003378 4 O 0.000043 -0.102579 0.260683 8.249675 0.000086 -0.000122 5 C 0.332624 -0.010433 0.001154 0.000086 4.326146 0.258641 6 O -0.090465 -0.002396 0.003378 -0.000122 0.258641 8.245343 7 C -0.000009 0.008228 -0.020977 0.208976 0.000000 -0.000085 8 H 0.000006 -0.000282 -0.004502 -0.031347 0.000009 0.000136 9 H -0.000001 0.000015 -0.005249 -0.031171 0.000000 0.000002 10 H 0.000000 -0.000058 0.004689 -0.032453 -0.000001 -0.000011 11 C -0.003833 -0.000974 -0.000260 -0.001550 -0.010938 0.212570 12 H -0.000189 0.000001 -0.000024 0.000009 0.001546 -0.035922 13 H 0.000590 -0.000800 -0.000410 0.006649 -0.001817 -0.034487 14 H 0.005517 -0.000199 0.000070 0.000061 -0.006804 -0.029561 15 C 0.357981 -0.080226 0.006144 -0.000269 -0.015039 0.000003 16 H -0.036735 0.007536 -0.000147 -0.000006 0.000704 -0.000037 17 C -0.094162 0.388126 -0.041870 0.010711 -0.016870 0.003527 18 H 0.009329 -0.045709 -0.001460 0.002620 0.000107 -0.000012 19 H 0.336498 0.001606 -0.000149 -0.000001 -0.031633 0.003187 20 H -0.012937 0.363837 -0.034049 0.003198 -0.003342 0.000348 21 O -0.000332 -0.060840 0.522581 -0.082758 0.000253 -0.000093 22 O -0.080675 -0.006639 -0.000245 0.000020 0.559569 -0.082163 7 8 9 10 11 12 1 C -0.000009 0.000006 -0.000001 0.000000 -0.003833 -0.000189 2 C 0.008228 -0.000282 0.000015 -0.000058 -0.000974 0.000001 3 C -0.020977 -0.004502 -0.005249 0.004689 -0.000260 -0.000024 4 O 0.208976 -0.031347 -0.031171 -0.032453 -0.001550 0.000009 5 C 0.000000 0.000009 0.000000 -0.000001 -0.010938 0.001546 6 O -0.000085 0.000136 0.000002 -0.000011 0.212570 -0.035922 7 C 4.896563 0.376014 0.373092 0.376312 0.000128 -0.000008 8 H 0.376014 0.536493 -0.036149 -0.030430 -0.000031 0.000001 9 H 0.373092 -0.036149 0.552457 -0.031591 -0.000002 0.000000 10 H 0.376312 -0.030430 -0.031591 0.549883 0.000027 0.000000 11 C 0.000128 -0.000031 -0.000002 0.000027 4.919487 0.379280 12 H -0.000008 0.000001 0.000000 0.000000 0.379280 0.552378 13 H -0.000187 -0.000019 0.000022 -0.000008 0.366343 -0.036118 14 H -0.000002 0.000000 0.000000 0.000000 0.361182 -0.030570 15 C 0.000014 0.000001 -0.000001 0.000001 -0.004322 0.000556 16 H 0.000000 0.000000 0.000000 0.000000 -0.000146 -0.000007 17 C -0.000676 0.000059 -0.000029 -0.000059 -0.003436 0.000568 18 H -0.000092 0.000006 -0.000002 -0.000004 -0.000290 -0.000006 19 H 0.000000 0.000000 0.000000 0.000000 0.000016 0.000024 20 H -0.000187 -0.000009 0.000009 0.000003 0.000002 0.000003 21 O 0.005243 0.005843 0.005848 0.000750 -0.000005 0.000000 22 O 0.000000 -0.000004 0.000000 0.000000 0.003448 -0.000036 13 14 15 16 17 18 1 C 0.000590 0.005517 0.357981 -0.036735 -0.094162 0.009329 2 C -0.000800 -0.000199 -0.080226 0.007536 0.388126 -0.045709 3 C -0.000410 0.000070 0.006144 -0.000147 -0.041870 -0.001460 4 O 0.006649 0.000061 -0.000269 -0.000006 0.010711 0.002620 5 C -0.001817 -0.006804 -0.015039 0.000704 -0.016870 0.000107 6 O -0.034487 -0.029561 0.000003 -0.000037 0.003527 -0.000012 7 C -0.000187 -0.000002 0.000014 0.000000 -0.000676 -0.000092 8 H -0.000019 0.000000 0.000001 0.000000 0.000059 0.000006 9 H 0.000022 0.000000 -0.000001 0.000000 -0.000029 -0.000002 10 H -0.000008 0.000000 0.000001 0.000000 -0.000059 -0.000004 11 C 0.366343 0.361182 -0.004322 -0.000146 -0.003436 -0.000290 12 H -0.036118 -0.030570 0.000556 -0.000007 0.000568 -0.000006 13 H 0.568414 -0.038717 -0.001557 0.000076 0.002697 0.000978 14 H -0.038717 0.584502 0.005592 0.000317 -0.001626 -0.000141 15 C -0.001557 0.005592 5.055397 0.348683 0.552748 -0.043730 16 H 0.000076 0.000317 0.348683 0.565147 -0.036585 -0.000269 17 C 0.002697 -0.001626 0.552748 -0.036585 4.968077 0.360536 18 H 0.000978 -0.000141 -0.043730 -0.000269 0.360536 0.559780 19 H -0.000038 -0.000148 -0.049193 -0.000072 0.006966 -0.000203 20 H -0.000005 0.000004 -0.019265 -0.000163 -0.027549 0.001763 21 O 0.000019 0.000000 -0.000168 0.000001 0.003953 0.000057 22 O -0.000140 0.000020 0.004423 -0.000036 0.000416 -0.000003 19 20 21 22 1 C 0.336498 -0.012937 -0.000332 -0.080675 2 C 0.001606 0.363837 -0.060840 -0.006639 3 C -0.000149 -0.034049 0.522581 -0.000245 4 O -0.000001 0.003198 -0.082758 0.000020 5 C -0.031633 -0.003342 0.000253 0.559569 6 O 0.003187 0.000348 -0.000093 -0.082163 7 C 0.000000 -0.000187 0.005243 0.000000 8 H 0.000000 -0.000009 0.005843 -0.000004 9 H 0.000000 0.000009 0.005848 0.000000 10 H 0.000000 0.000003 0.000750 0.000000 11 C 0.000016 0.000002 -0.000005 0.003448 12 H 0.000024 0.000003 0.000000 -0.000036 13 H -0.000038 -0.000005 0.000019 -0.000140 14 H -0.000148 0.000004 0.000000 0.000020 15 C -0.049193 -0.019265 -0.000168 0.004423 16 H -0.000072 -0.000163 0.000001 -0.000036 17 C 0.006966 -0.027549 0.003953 0.000416 18 H -0.000203 0.001763 0.000057 -0.000003 19 H 0.556006 0.002310 0.000009 0.002608 20 H 0.002310 0.512361 0.002855 0.000466 21 O 0.000009 0.002855 8.067772 0.000003 22 O 0.002608 0.000466 0.000003 8.051216 Mulliken charges: 1 1 C -0.225393 2 C -0.260453 3 C 0.639179 4 O -0.460477 5 C 0.616038 6 O -0.451781 7 C -0.222345 8 H 0.184204 9 H 0.172748 10 H 0.162950 11 C -0.216698 12 H 0.168514 13 H 0.168515 14 H 0.150501 15 C -0.117773 16 H 0.151739 17 C -0.075522 18 H 0.156744 19 H 0.172206 20 H 0.210347 21 O -0.470992 22 O -0.452248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053187 2 C -0.050106 3 C 0.639179 4 O -0.460477 5 C 0.616038 6 O -0.451781 7 C 0.297556 11 C 0.270832 15 C 0.033965 17 C 0.081221 21 O -0.470992 22 O -0.452248 Electronic spatial extent (au): = 1936.5530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1887 Y= -1.4657 Z= -5.6155 Tot= 5.8067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1528 YY= -66.7630 ZZ= -75.2998 XY= 6.6396 XZ= 1.1566 YZ= -4.0443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9191 YY= 1.3089 ZZ= -7.2280 XY= 6.6396 XZ= 1.1566 YZ= -4.0443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0484 YYY= 9.5208 ZZZ= -19.7695 XYY= 5.3124 XXY= 6.4313 XXZ= -19.6448 XZZ= 0.9266 YZZ= -0.3325 YYZ= -5.4988 XYZ= 8.2441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.5234 YYYY= -601.7621 ZZZZ= -559.2790 XXXY= 36.9052 XXXZ= -20.2480 YYYX= -7.6713 YYYZ= -18.0633 ZZZX= 5.8898 ZZZY= -8.1400 XXYY= -301.3902 XXZZ= -331.6846 YYZZ= -178.1183 XXYZ= -7.7315 YYXZ= 6.7888 ZZXY= 13.9999 N-N= 7.288279026575D+02 E-N=-2.886540336015D+03 KE= 6.061883057971D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.200514 29.024177 2 O -19.182650 29.023698 3 O -19.141361 29.026032 4 O -19.120993 29.026483 5 O -10.319321 15.886600 6 O -10.317534 15.888831 7 O -10.244640 15.884142 8 O -10.244158 15.884238 9 O -10.242556 15.885922 10 O -10.237133 15.885307 11 O -10.219584 15.878609 12 O -10.218035 15.883685 13 O -1.106059 2.477752 14 O -1.087807 2.497514 15 O -1.018209 2.810888 16 O -1.006676 2.743129 17 O -0.866909 1.507389 18 O -0.762543 1.655002 19 O -0.730488 1.745929 20 O -0.713275 1.629087 21 O -0.682441 1.583050 22 O -0.598209 1.648790 23 O -0.574473 1.709067 24 O -0.558259 1.654517 25 O -0.532932 1.263379 26 O -0.501018 1.310043 27 O -0.490754 1.584654 28 O -0.483954 1.393064 29 O -0.471828 1.379174 30 O -0.463293 2.124335 31 O -0.460940 1.552306 32 O -0.430813 1.401200 33 O -0.420379 1.705056 34 O -0.411846 1.623071 35 O -0.405542 1.360481 36 O -0.399078 1.648794 37 O -0.391502 1.534165 38 O -0.364614 2.086171 39 O -0.341360 2.093411 40 O -0.307361 2.240038 41 O -0.297679 1.953518 42 O -0.287843 2.174352 43 O -0.271445 2.154238 44 O -0.260684 1.631938 45 O -0.258519 2.040929 46 V -0.090948 1.716213 47 V -0.020021 1.540290 48 V 0.043174 1.952348 49 V 0.062162 2.018545 50 V 0.093812 1.263045 51 V 0.115399 1.153253 52 V 0.118652 1.425505 53 V 0.121490 1.549964 54 V 0.128184 1.423797 55 V 0.139576 1.590569 56 V 0.147384 1.102165 57 V 0.151027 1.195016 58 V 0.153573 1.154016 59 V 0.170900 1.090018 60 V 0.176044 1.271662 61 V 0.185804 1.248547 62 V 0.208554 1.802916 63 V 0.239351 2.244166 64 V 0.269403 2.611957 65 V 0.282932 1.726317 66 V 0.315932 1.961511 67 V 0.333886 1.971644 68 V 0.348242 2.030909 69 V 0.398032 2.269662 70 V 0.445728 2.021961 71 V 0.460195 2.206570 72 V 0.477407 2.080413 73 V 0.493772 1.898533 74 V 0.499688 2.045259 75 V 0.504800 2.191187 76 V 0.537475 2.038000 77 V 0.548809 2.067417 78 V 0.556850 1.962070 79 V 0.569974 1.993509 80 V 0.576297 2.242071 81 V 0.610509 2.132418 82 V 0.624641 2.285446 83 V 0.638646 2.332360 84 V 0.645861 2.792010 85 V 0.656844 2.662243 86 V 0.667923 2.466356 87 V 0.687954 2.656028 88 V 0.721326 2.626395 89 V 0.735602 2.461173 90 V 0.743867 2.377089 91 V 0.767960 2.455831 92 V 0.794854 2.481294 93 V 0.805241 2.721446 94 V 0.816922 2.708406 95 V 0.822695 2.633585 96 V 0.828740 2.708315 97 V 0.846807 2.569081 98 V 0.853645 2.686512 99 V 0.859514 2.504687 100 V 0.872064 2.563418 101 V 0.878018 2.610671 102 V 0.890313 2.593669 103 V 0.918528 2.677410 104 V 0.943424 2.744530 105 V 0.947521 2.642444 106 V 0.970000 2.671298 107 V 0.984592 2.925580 108 V 0.995851 2.430435 109 V 1.013721 2.924494 110 V 1.015029 2.646231 111 V 1.043350 2.640992 112 V 1.056172 2.835494 113 V 1.067800 2.793731 114 V 1.080198 3.005479 115 V 1.120972 2.686742 116 V 1.130057 2.943729 117 V 1.153720 2.875871 118 V 1.168755 2.724160 119 V 1.198801 2.779144 120 V 1.226169 2.659398 121 V 1.266990 2.495695 122 V 1.313311 2.975801 123 V 1.332120 2.606098 124 V 1.371429 2.603850 125 V 1.388724 2.590093 126 V 1.403166 2.762966 127 V 1.432447 2.625059 128 V 1.476876 2.710272 129 V 1.519568 2.750635 130 V 1.523164 2.724142 131 V 1.550965 2.762857 132 V 1.581521 3.041742 133 V 1.601711 3.012931 134 V 1.644617 2.944484 135 V 1.679739 2.987390 136 V 1.703957 3.075074 137 V 1.727993 3.214897 138 V 1.753879 3.173118 139 V 1.780151 3.081050 140 V 1.799941 3.053663 141 V 1.806594 3.080082 142 V 1.812212 2.923074 143 V 1.858010 3.128979 144 V 1.870997 3.213620 145 V 1.916350 3.255837 146 V 1.919792 3.376549 147 V 1.971807 3.304730 148 V 1.980668 3.423669 149 V 1.991919 3.385451 150 V 1.996049 3.595700 151 V 2.009538 3.758521 152 V 2.017978 3.377928 153 V 2.041998 3.735048 154 V 2.053739 3.511642 155 V 2.082209 3.553545 156 V 2.101214 3.459745 157 V 2.103861 3.496852 158 V 2.121904 3.516917 159 V 2.150212 3.575732 160 V 2.168885 3.522787 161 V 2.186750 3.642886 162 V 2.245106 3.672594 163 V 2.255194 3.684206 164 V 2.299156 3.885440 165 V 2.302010 3.658294 166 V 2.306914 3.652429 167 V 2.340589 3.789489 168 V 2.371184 3.783979 169 V 2.419659 3.912914 170 V 2.477557 3.830383 171 V 2.511024 3.935975 172 V 2.516582 3.995670 173 V 2.554528 4.208631 174 V 2.593954 4.323311 175 V 2.629152 4.081641 176 V 2.672044 4.159147 177 V 2.685300 4.168564 178 V 2.701315 4.576258 179 V 2.745011 4.641305 180 V 2.768858 4.791116 181 V 2.824697 4.739105 182 V 2.877319 4.577259 183 V 2.951498 4.875958 184 V 2.988530 5.033853 185 V 3.070982 5.061490 186 V 3.082990 5.049043 187 V 3.152154 4.874727 188 V 3.172870 4.952605 189 V 3.943480 10.473098 190 V 4.037863 10.684040 191 V 4.122739 10.357807 192 V 4.144298 10.482355 193 V 4.219639 10.322193 194 V 4.261223 10.327370 195 V 4.297509 10.769501 196 V 4.300613 10.392904 197 V 4.359535 10.890590 198 V 4.412813 10.763163 199 V 4.618017 10.853895 200 V 4.666041 11.114258 Total kinetic energy from orbitals= 6.061883057971D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C8H10O4|PS4615|20-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.8 343578303,-0.9261321674,0.2305923383|C,0.2635619634,-1.3374253556,-0.0 939556161|C,1.4882571147,-0.5841562823,0.2817166535|O,1.8432074533,0.3 018486971,-0.6813495705|C,-1.508398666,0.3553292329,0.9395743418|O,-1. 0851902565,1.4723008938,0.2893040431|C,3.0097922748,1.0868670887,-0.38 30556091|H,2.8403497452,1.6878682596,0.5139370313|H,3.8767438848,0.440 7527306,-0.2210213987|H,3.1634312416,1.7263822649,-1.2526289599|C,-1.3 231240827,1.7495128782,-1.0928556414|H,-1.3919425304,2.8382234227,-1.1 628618813|H,-0.4938031723,1.3937184959,-1.7089623076|H,-2.2583400013,1 .3051711297,-1.4450395802|C,-1.6869323825,-1.294480449,-1.1529172465|H ,-2.5055754651,-1.6014318751,-1.8018127395|C,-0.3458815939,-1.29885222 42,-1.3986352466|H,0.1886568413,-1.2444078401,-2.3437396709|H,-2.53121 41655,-1.4854710004,0.8611548689|H,0.096314018,-2.1973481792,0.5445420 789|O,2.0892305267,-0.7278029261,1.3263482009|O,-1.6189989173,0.401425 2054,2.1456569113||Version=EM64W-G09RevD.01|State=1-A|HF=-611.6548421| RMSD=3.021e-009|RMSF=4.301e-006|Dipole=-0.1503418,-0.1455363,-2.274939 5|Quadrupole=4.0991936,2.2941429,-6.3933365,4.7162534,1.4835424,-1.681 9305|PG=C01 [X(C8H10O4)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 26 minutes 24.0 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:22:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=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_EXT_TS_BERNY_B3LYP_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8343578303,-0.9261321674,0.2305923383 C,0,0.2635619634,-1.3374253556,-0.0939556161 C,0,1.4882571147,-0.5841562823,0.2817166535 O,0,1.8432074533,0.3018486971,-0.6813495705 C,0,-1.508398666,0.3553292329,0.9395743418 O,0,-1.0851902565,1.4723008938,0.2893040431 C,0,3.0097922748,1.0868670887,-0.3830556091 H,0,2.8403497452,1.6878682596,0.5139370313 H,0,3.8767438848,0.4407527306,-0.2210213987 H,0,3.1634312416,1.7263822649,-1.2526289599 C,0,-1.3231240827,1.7495128782,-1.0928556414 H,0,-1.3919425304,2.8382234227,-1.1628618813 H,0,-0.4938031723,1.3937184959,-1.7089623076 H,0,-2.2583400013,1.3051711297,-1.4450395802 C,0,-1.6869323825,-1.294480449,-1.1529172465 H,0,-2.5055754651,-1.6014318751,-1.8018127395 C,0,-0.3458815939,-1.2988522242,-1.3986352466 H,0,0.1886568413,-1.2444078401,-2.3437396709 H,0,-2.5312141655,-1.4854710004,0.8611548689 H,0,0.096314018,-2.1973481792,0.5445420789 O,0,2.0892305267,-0.7278029261,1.3263482009 O,0,-1.6189989173,0.4014252054,2.1456569113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4393 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4861 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4405 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3559 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.2137 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4374 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.212 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4296 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3634 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(5,1,15) 130.5846 calculate D2E/DX2 analytically ! ! A2 A(5,1,19) 107.6261 calculate D2E/DX2 analytically ! ! A3 A(15,1,19) 119.2487 calculate D2E/DX2 analytically ! ! A4 A(3,2,17) 124.3358 calculate D2E/DX2 analytically ! ! A5 A(3,2,20) 112.355 calculate D2E/DX2 analytically ! ! A6 A(17,2,20) 119.3031 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.5555 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 124.4479 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 123.99 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 114.9562 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 122.8982 calculate D2E/DX2 analytically ! ! A12 A(1,5,22) 118.8742 calculate D2E/DX2 analytically ! ! A13 A(6,5,22) 118.2266 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 124.7316 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 110.1702 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 110.583 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 105.6161 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 109.0428 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 110.7245 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 110.6769 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 105.3976 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 110.8347 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 112.0162 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.6317 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 109.2802 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 109.5819 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 124.6124 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 105.9511 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 129.1426 calculate D2E/DX2 analytically ! ! A30 A(2,17,15) 104.6549 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 125.4983 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 129.8027 calculate D2E/DX2 analytically ! ! D1 D(15,1,5,6) 5.565 calculate D2E/DX2 analytically ! ! D2 D(15,1,5,22) -174.0689 calculate D2E/DX2 analytically ! ! D3 D(19,1,5,6) -155.7386 calculate D2E/DX2 analytically ! ! D4 D(19,1,5,22) 24.6276 calculate D2E/DX2 analytically ! ! D5 D(5,1,15,16) -120.3937 calculate D2E/DX2 analytically ! ! D6 D(5,1,15,17) 65.3473 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 39.11 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -135.149 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 9.5865 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,21) -171.3184 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) 166.7759 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,21) -14.1289 calculate D2E/DX2 analytically ! ! D13 D(3,2,17,15) -140.9863 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) 36.7933 calculate D2E/DX2 analytically ! ! D15 D(20,2,17,15) 63.2914 calculate D2E/DX2 analytically ! ! D16 D(20,2,17,18) -118.9289 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,7) 179.0638 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,7) -0.0363 calculate D2E/DX2 analytically ! ! D19 D(3,4,7,8) -61.2236 calculate D2E/DX2 analytically ! ! D20 D(3,4,7,9) 59.3897 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,10) 179.1648 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,11) 22.644 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,11) -157.7198 calculate D2E/DX2 analytically ! ! D24 D(5,6,11,12) 148.8019 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,13) -92.665 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,14) 30.0656 calculate D2E/DX2 analytically ! ! D27 D(1,15,17,2) 16.9203 calculate D2E/DX2 analytically ! ! D28 D(1,15,17,18) -160.7266 calculate D2E/DX2 analytically ! ! D29 D(16,15,17,2) -156.9862 calculate D2E/DX2 analytically ! ! D30 D(16,15,17,18) 25.3668 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834358 -0.926132 0.230592 2 6 0 0.263562 -1.337425 -0.093956 3 6 0 1.488257 -0.584156 0.281717 4 8 0 1.843207 0.301849 -0.681350 5 6 0 -1.508399 0.355329 0.939574 6 8 0 -1.085190 1.472301 0.289304 7 6 0 3.009792 1.086867 -0.383056 8 1 0 2.840350 1.687868 0.513937 9 1 0 3.876744 0.440753 -0.221021 10 1 0 3.163431 1.726382 -1.252629 11 6 0 -1.323124 1.749513 -1.092856 12 1 0 -1.391943 2.838223 -1.162862 13 1 0 -0.493803 1.393718 -1.708962 14 1 0 -2.258340 1.305171 -1.445040 15 6 0 -1.686932 -1.294480 -1.152917 16 1 0 -2.505575 -1.601432 -1.801813 17 6 0 -0.345882 -1.298852 -1.398635 18 1 0 0.188657 -1.244408 -2.343740 19 1 0 -2.531214 -1.485471 0.861155 20 1 0 0.096314 -2.197348 0.544542 21 8 0 2.089231 -0.727803 1.326348 22 8 0 -1.618999 0.401425 2.145657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162351 0.000000 3 C 3.340559 1.486076 0.000000 4 O 3.982971 2.351070 1.355910 0.000000 5 C 1.500349 2.659595 3.208638 3.723375 0.000000 6 O 2.513400 3.140156 3.294193 3.299642 1.359994 7 C 5.281526 3.674582 2.355697 1.437412 4.764299 8 H 5.363411 4.020170 2.654087 2.084239 4.568199 9 H 5.889738 4.029038 2.647273 2.089609 5.509450 10 H 5.849246 4.374778 3.240218 2.024512 5.339620 11 C 3.028523 3.611726 3.903758 3.505813 2.471608 12 H 4.038294 4.617283 4.700536 4.138991 3.255544 13 H 3.307668 3.262054 3.435601 2.776650 3.020332 14 H 2.822449 3.894706 4.537426 4.290987 2.674134 15 C 1.439275 2.219836 3.555919 3.902887 2.670631 16 H 2.244378 3.264138 4.618078 4.877482 3.512617 17 C 2.238049 1.440520 2.588134 2.805148 3.091114 18 H 3.289540 2.252952 3.002984 2.809268 4.027320 19 H 1.093653 2.957182 4.159840 4.970855 2.107332 20 H 2.332820 1.084029 2.146851 3.286401 3.040940 21 O 4.078549 2.392064 1.213696 2.269705 3.776997 22 O 2.340141 3.403454 3.755088 4.470878 1.212020 6 7 8 9 10 6 O 0.000000 7 C 4.167674 0.000000 8 H 3.937867 1.092936 0.000000 9 H 5.093654 1.093309 1.780330 0.000000 10 H 4.526908 1.090295 1.796280 1.796071 0.000000 11 C 1.429624 4.440392 4.463194 5.432456 4.489459 12 H 2.017084 4.801106 4.695452 5.864639 4.689955 13 H 2.085421 3.758639 4.018007 4.714212 3.700577 14 H 2.100514 5.378539 5.475462 6.315433 5.441511 15 C 3.177605 5.321910 5.671780 5.902030 5.715031 16 H 3.979711 6.297547 6.690374 6.885014 6.596483 17 C 3.327913 4.240708 4.767652 4.716308 4.635584 18 H 3.992006 4.151859 4.878118 4.576864 4.343432 19 H 3.341618 6.234399 6.248547 6.778154 6.871177 20 H 3.863602 4.487189 4.756635 4.673041 5.294591 21 O 3.999108 2.657541 2.657002 2.637248 3.718609 22 O 2.208568 5.318827 4.919678 5.983803 6.014607 11 12 13 14 15 11 C 0.000000 12 H 1.093127 0.000000 13 H 1.092680 1.786470 0.000000 14 H 1.093664 1.783401 1.786361 0.000000 15 C 3.066245 4.143231 2.993185 2.677691 0.000000 16 H 3.623485 4.621577 3.609262 2.938835 1.088789 17 C 3.215748 4.273784 2.714428 3.231190 1.363383 18 H 3.579630 4.534385 2.797929 3.646342 2.222251 19 H 3.967715 4.908046 4.364204 3.630520 2.192208 20 H 4.502620 5.521514 4.280453 4.665884 2.622309 21 O 4.861461 5.570572 4.515089 5.542106 4.552723 22 O 3.520347 4.115317 4.136279 3.757475 3.709623 16 17 18 19 20 16 H 0.000000 17 C 2.217743 0.000000 18 H 2.771288 1.087160 0.000000 19 H 2.665615 3.149152 4.210363 0.000000 20 H 3.553917 2.186040 3.042827 2.740605 0.000000 21 O 5.626798 3.698838 4.165166 4.705207 2.596632 22 O 4.514418 4.132043 5.111856 2.458141 3.501355 21 22 21 O 0.000000 22 O 3.961993 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 -1.872265 -0.807850 0.318349 2 6 0 0.215561 -1.351150 0.171486 3 6 0 1.458278 -0.585167 0.449598 4 8 0 1.887089 0.084395 -0.648719 5 6 0 -1.515269 0.573533 0.782443 6 8 0 -1.019321 1.527463 -0.050405 7 6 0 3.076012 0.868701 -0.455122 8 1 0 2.901221 1.637499 0.301785 9 1 0 3.906799 0.234549 -0.134239 10 1 0 3.289448 1.322071 -1.423441 11 6 0 -1.194436 1.541016 -1.469198 12 1 0 -1.211971 2.597476 -1.749400 13 1 0 -0.360075 1.042573 -1.968544 14 1 0 -2.135203 1.071792 -1.770676 15 6 0 -1.691447 -1.441716 -0.961116 16 1 0 -2.498955 -1.837851 -1.574688 17 6 0 -0.343914 -1.542911 -1.142026 18 1 0 0.226389 -1.691819 -2.055534 19 1 0 -2.615784 -1.208758 1.012993 20 1 0 -0.012941 -2.064762 0.954852 21 8 0 2.014019 -0.546353 1.527885 22 8 0 -1.667294 0.855806 1.951290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634644 0.7330931 0.7117412 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.538067451451 -1.526615483538 0.601593075802 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 -3.538067451451 -1.526615483538 0.601593075802 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 -3.538067451451 -1.526615483538 0.601593075802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.538067451451 -1.526615483538 0.601593075802 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.407351814462 -2.553303601052 0.324061388819 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 0.407351814462 -2.553303601052 0.324061388819 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 0.407351814462 -2.553303601052 0.324061388819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.407351814462 -2.553303601052 0.324061388819 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.755746893868 -1.105805270364 0.849616252641 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 2.755746893868 -1.105805270364 0.849616252641 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 2.755746893868 -1.105805270364 0.849616252641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.755746893868 -1.105805270364 0.849616252641 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.566081006847 0.159484229341 -1.225901063462 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 3.566081006847 0.159484229341 -1.225901063462 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 3.566081006847 0.159484229341 -1.225901063462 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.566081006847 0.159484229341 -1.225901063462 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.863443291729 1.083820271311 1.478603027238 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 -2.863443291729 1.083820271311 1.478603027238 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 -2.863443291729 1.083820271311 1.478603027238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.863443291729 1.083820271311 1.478603027238 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -1.926236960928 2.886486711572 -0.095251191671 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 -1.926236960928 2.886486711572 -0.095251191671 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 -1.926236960928 2.886486711572 -0.095251191671 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -1.926236960928 2.886486711572 -0.095251191671 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 5.812819426854 1.641607924097 -0.860055065094 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 5.812819426854 1.641607924097 -0.860055065094 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 5.812819426854 1.641607924097 -0.860055065094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 5.812819426854 1.641607924097 -0.860055065094 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 5.482513328519 3.094424805755 0.570291051263 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 5.482513328519 3.094424805755 0.570291051263 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 7.382780835972 0.443232900653 -0.253674158862 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 7.382780835972 0.443232900653 -0.253674158862 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 6.216155097376 2.498352868009 -2.689914257961 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 6.216155097376 2.498352868009 -2.689914257961 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 -2.257156628889 2.912098218856 -2.776382604834 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 -2.257156628889 2.912098218856 -2.776382604834 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 -2.257156628889 2.912098218856 -2.776382604834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 -2.257156628889 2.912098218856 -2.776382604834 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -2.290294212837 4.908517545934 -3.305887449246 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 -2.290294212837 4.908517545934 -3.305887449246 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -0.680442417680 1.970177431265 -3.720009261140 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 -0.680442417680 1.970177431265 -3.720009261140 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -4.034948679403 2.025394059885 -3.346091942736 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 -4.034948679403 2.025394059885 -3.346091942736 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -3.196372350287 -2.724448767662 -1.816246643598 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 -3.196372350287 -2.724448767662 -1.816246643598 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 -3.196372350287 -2.724448767662 -1.816246643598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -3.196372350287 -2.724448767662 -1.816246643598 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.722339632625 -3.473035885438 -2.975729038642 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 -4.722339632625 -3.473035885438 -2.975729038642 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 51 S 6 bf 150 - 150 -0.649904112105 -2.915679082396 -2.158115969736 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 -0.649904112105 -2.915679082396 -2.158115969736 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 -0.649904112105 -2.915679082396 -2.158115969736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 54 D 1 bf 159 - 164 -0.649904112105 -2.915679082396 -2.158115969736 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 0.427814131674 -3.197073718443 -3.884396923464 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 0.427814131674 -3.197073718443 -3.884396923464 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -4.943115814287 -2.284220692231 1.914279175925 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 -4.943115814287 -2.284220692231 1.914279175925 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.024454912287 -3.901834920295 1.804409459869 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 -0.024454912287 -3.901834920295 1.804409459869 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.805945073787 -1.032458039838 2.887284356661 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 3.805945073787 -1.032458039838 2.887284356661 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 3.805945073787 -1.032458039838 2.887284356661 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.805945073787 -1.032458039838 2.887284356661 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -3.150728310800 1.617239642598 3.687403220668 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 -3.150728310800 1.617239642598 3.687403220668 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 -3.150728310800 1.617239642598 3.687403220668 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -3.150728310800 1.617239642598 3.687403220668 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 728.8279026575 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= 1.15D-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_EXT_TS_BERNY_B3LYP_NEW.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) = -611.654842120 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0090 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=206084002. 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= 1.72D+02 1.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.01D-14 1.45D-09 XBig12= 4.07D+01 1.52D+00. 66 vectors produced by pass 2 Test12= 1.01D-14 1.45D-09 XBig12= 3.91D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 1.01D-14 1.45D-09 XBig12= 2.01D-03 5.67D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.45D-09 XBig12= 2.93D-06 1.96D-04. 50 vectors produced by pass 5 Test12= 1.01D-14 1.45D-09 XBig12= 2.13D-09 4.13D-06. 9 vectors produced by pass 6 Test12= 1.01D-14 1.45D-09 XBig12= 1.60D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 1.01D-14 1.45D-09 XBig12= 1.13D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 69 vectors. Isotropic polarizability for W= 0.000000 97.91 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 -- -19.20051 -19.18265 -19.14136 -19.12099 -10.31932 Alpha occ. eigenvalues -- -10.31753 -10.24464 -10.24416 -10.24256 -10.23713 Alpha occ. eigenvalues -- -10.21958 -10.21804 -1.10606 -1.08781 -1.01821 Alpha occ. eigenvalues -- -1.00668 -0.86691 -0.76254 -0.73049 -0.71328 Alpha occ. eigenvalues -- -0.68244 -0.59821 -0.57447 -0.55826 -0.53293 Alpha occ. eigenvalues -- -0.50102 -0.49075 -0.48395 -0.47183 -0.46329 Alpha occ. eigenvalues -- -0.46094 -0.43081 -0.42038 -0.41185 -0.40554 Alpha occ. eigenvalues -- -0.39908 -0.39150 -0.36461 -0.34136 -0.30736 Alpha occ. eigenvalues -- -0.29768 -0.28784 -0.27145 -0.26068 -0.25852 Alpha virt. eigenvalues -- -0.09095 -0.02002 0.04317 0.06216 0.09381 Alpha virt. eigenvalues -- 0.11540 0.11865 0.12149 0.12818 0.13958 Alpha virt. eigenvalues -- 0.14738 0.15103 0.15357 0.17090 0.17604 Alpha virt. eigenvalues -- 0.18580 0.20855 0.23935 0.26940 0.28293 Alpha virt. eigenvalues -- 0.31593 0.33389 0.34824 0.39803 0.44573 Alpha virt. eigenvalues -- 0.46019 0.47741 0.49377 0.49969 0.50480 Alpha virt. eigenvalues -- 0.53747 0.54881 0.55685 0.56997 0.57630 Alpha virt. eigenvalues -- 0.61051 0.62464 0.63865 0.64586 0.65684 Alpha virt. eigenvalues -- 0.66792 0.68795 0.72133 0.73560 0.74387 Alpha virt. eigenvalues -- 0.76796 0.79485 0.80524 0.81692 0.82270 Alpha virt. eigenvalues -- 0.82874 0.84681 0.85364 0.85951 0.87206 Alpha virt. eigenvalues -- 0.87802 0.89031 0.91853 0.94342 0.94752 Alpha virt. eigenvalues -- 0.97000 0.98459 0.99585 1.01372 1.01503 Alpha virt. eigenvalues -- 1.04335 1.05617 1.06780 1.08020 1.12097 Alpha virt. eigenvalues -- 1.13006 1.15372 1.16876 1.19880 1.22617 Alpha virt. eigenvalues -- 1.26699 1.31331 1.33212 1.37143 1.38872 Alpha virt. eigenvalues -- 1.40317 1.43245 1.47688 1.51957 1.52316 Alpha virt. eigenvalues -- 1.55096 1.58152 1.60171 1.64462 1.67974 Alpha virt. eigenvalues -- 1.70396 1.72799 1.75388 1.78015 1.79994 Alpha virt. eigenvalues -- 1.80659 1.81221 1.85801 1.87100 1.91635 Alpha virt. eigenvalues -- 1.91979 1.97181 1.98067 1.99192 1.99605 Alpha virt. eigenvalues -- 2.00954 2.01798 2.04200 2.05374 2.08221 Alpha virt. eigenvalues -- 2.10121 2.10386 2.12190 2.15021 2.16888 Alpha virt. eigenvalues -- 2.18675 2.24511 2.25519 2.29916 2.30201 Alpha virt. eigenvalues -- 2.30691 2.34059 2.37118 2.41966 2.47756 Alpha virt. eigenvalues -- 2.51102 2.51658 2.55453 2.59395 2.62915 Alpha virt. eigenvalues -- 2.67204 2.68530 2.70132 2.74501 2.76886 Alpha virt. eigenvalues -- 2.82470 2.87732 2.95150 2.98853 3.07098 Alpha virt. eigenvalues -- 3.08299 3.15215 3.17287 3.94348 4.03786 Alpha virt. eigenvalues -- 4.12274 4.14430 4.21964 4.26122 4.29751 Alpha virt. eigenvalues -- 4.30061 4.35954 4.41281 4.61802 4.66604 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20051 -19.18265 -19.14136 -19.12099 -10.31932 1 1 C 1S 0.00001 0.00001 -0.00001 0.00005 0.00005 2 2S 0.00006 0.00014 -0.00003 0.00028 0.00021 3 2PX -0.00001 0.00000 -0.00001 0.00009 0.00009 4 2PY 0.00001 0.00001 -0.00002 -0.00001 0.00003 5 2PZ -0.00001 0.00003 0.00002 -0.00004 -0.00004 6 3S -0.00075 -0.00122 0.00017 -0.00162 -0.00111 7 3PX -0.00024 -0.00003 0.00019 -0.00093 -0.00111 8 3PY 0.00010 -0.00108 -0.00003 -0.00051 -0.00019 9 3PZ 0.00060 -0.00125 -0.00035 0.00126 0.00105 10 4XX -0.00001 0.00001 0.00001 0.00010 0.00000 11 4YY 0.00000 -0.00005 -0.00001 -0.00001 0.00003 12 4ZZ -0.00002 0.00000 -0.00001 -0.00002 0.00005 13 4XY 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 14 4XZ 0.00001 0.00002 -0.00002 0.00001 0.00002 15 4YZ -0.00001 -0.00004 0.00001 -0.00004 -0.00004 16 2 C 1S -0.00002 0.00000 0.00003 -0.00001 0.00156 17 2S -0.00001 -0.00003 0.00017 -0.00006 -0.00034 18 2PX 0.00004 0.00002 -0.00004 0.00001 -0.00023 19 2PY 0.00003 0.00002 0.00006 0.00002 -0.00014 20 2PZ 0.00002 0.00000 -0.00005 -0.00006 0.00002 21 3S 0.00181 0.00009 -0.00157 0.00035 0.00630 22 3PX -0.00037 -0.00015 0.00014 -0.00044 0.00216 23 3PY 0.00019 0.00011 -0.00081 -0.00020 0.00191 24 3PZ -0.00155 -0.00025 0.00168 0.00028 -0.00031 25 4XX -0.00006 0.00001 0.00003 0.00004 -0.00037 26 4YY -0.00007 0.00004 0.00007 -0.00002 -0.00028 27 4ZZ -0.00001 0.00000 0.00000 -0.00001 -0.00019 28 4XY -0.00004 -0.00001 -0.00002 -0.00002 -0.00012 29 4XZ 0.00002 -0.00002 -0.00002 -0.00002 -0.00006 30 4YZ 0.00004 -0.00001 0.00000 -0.00001 -0.00005 31 3 C 1S 0.00002 0.00001 -0.00002 0.00000 0.99295 32 2S 0.00040 0.00002 0.00038 -0.00001 0.04852 33 2PX 0.00009 -0.00003 -0.00005 0.00001 0.00053 34 2PY 0.00017 0.00002 0.00001 -0.00001 0.00055 35 2PZ -0.00028 0.00000 -0.00008 0.00000 -0.00012 36 3S -0.00197 0.00000 -0.00323 0.00039 -0.00849 37 3PX -0.00001 0.00009 -0.00208 0.00002 0.00467 38 3PY -0.00103 -0.00027 0.00020 -0.00004 0.00181 39 3PZ 0.00287 0.00072 -0.00493 0.00011 0.00297 40 4XX 0.00002 0.00004 -0.00025 -0.00001 -0.00900 41 4YY 0.00003 0.00003 -0.00007 -0.00002 -0.00924 42 4ZZ 0.00017 0.00002 -0.00076 0.00000 -0.00821 43 4XY 0.00001 -0.00003 -0.00001 0.00001 0.00028 44 4XZ 0.00000 0.00003 -0.00046 0.00002 0.00034 45 4YZ -0.00006 0.00001 -0.00006 0.00001 -0.00025 46 4 O 1S 0.99265 0.00002 0.00012 0.00000 -0.00003 47 2S 0.02559 -0.00009 0.00018 0.00001 0.00031 48 2PX 0.00047 0.00000 -0.00006 0.00000 0.00013 49 2PY 0.00005 0.00002 -0.00005 0.00001 0.00007 50 2PZ 0.00076 0.00000 -0.00001 0.00000 -0.00001 51 3S 0.01434 0.00057 -0.00134 -0.00003 -0.00057 52 3PX -0.00043 -0.00011 0.00071 -0.00004 -0.00072 53 3PY -0.00045 -0.00014 0.00053 -0.00004 0.00014 54 3PZ 0.00061 0.00012 -0.00003 -0.00002 -0.00148 55 4XX -0.00846 -0.00003 0.00013 0.00001 0.00015 56 4YY -0.00840 -0.00003 0.00009 0.00001 0.00013 57 4ZZ -0.00840 -0.00004 0.00004 0.00000 -0.00046 58 4XY -0.00007 0.00000 0.00005 0.00001 -0.00026 59 4XZ -0.00005 -0.00001 0.00000 0.00000 0.00010 60 4YZ -0.00002 -0.00001 0.00001 0.00000 0.00043 61 5 C 1S -0.00001 -0.00002 -0.00002 -0.00001 -0.00145 62 2S -0.00002 0.00021 -0.00006 0.00039 -0.00019 63 2PX -0.00001 0.00019 -0.00003 0.00004 -0.00014 64 2PY 0.00001 0.00035 0.00004 -0.00002 0.00002 65 2PZ 0.00001 -0.00018 0.00000 -0.00007 0.00002 66 3S 0.00022 -0.00119 0.00068 -0.00322 0.00175 67 3PX 0.00017 -0.00138 0.00015 0.00062 0.00091 68 3PY 0.00010 -0.00301 0.00003 -0.00116 0.00064 69 3PZ -0.00030 0.00113 0.00022 -0.00463 -0.00056 70 4XX -0.00002 -0.00001 -0.00004 -0.00005 -0.00013 71 4YY 0.00000 0.00011 -0.00003 -0.00003 0.00004 72 4ZZ -0.00001 -0.00003 -0.00002 -0.00092 0.00002 73 4XY 0.00001 0.00008 0.00002 0.00005 0.00005 74 4XZ 0.00000 -0.00002 -0.00002 0.00012 0.00000 75 4YZ 0.00000 -0.00005 0.00000 -0.00026 -0.00002 76 6 O 1S -0.00003 0.99263 0.00003 0.00005 0.00002 77 2S 0.00001 0.02556 0.00007 0.00012 0.00014 78 2PX 0.00001 -0.00039 0.00001 0.00001 -0.00005 79 2PY -0.00001 -0.00068 -0.00002 -0.00003 0.00003 80 2PZ 0.00000 -0.00045 0.00000 -0.00005 0.00004 81 3S -0.00016 0.01462 -0.00031 -0.00058 -0.00113 82 3PX 0.00002 -0.00035 -0.00003 0.00007 0.00024 83 3PY 0.00012 -0.00056 0.00011 0.00046 0.00030 84 3PZ -0.00012 0.00074 -0.00012 0.00024 -0.00051 85 4XX 0.00002 -0.00839 0.00005 0.00006 0.00003 86 4YY 0.00000 -0.00841 0.00004 0.00003 0.00000 87 4ZZ 0.00002 -0.00854 0.00004 -0.00007 0.00000 88 4XY -0.00001 -0.00001 0.00001 -0.00001 -0.00002 89 4XZ 0.00000 -0.00003 0.00000 0.00002 0.00001 90 4YZ 0.00000 -0.00001 0.00002 0.00003 0.00005 91 7 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 92 2S 0.00016 -0.00001 0.00006 0.00000 -0.00011 93 2PX -0.00034 0.00000 0.00005 -0.00001 -0.00013 94 2PY -0.00021 0.00000 0.00001 -0.00001 -0.00008 95 2PZ -0.00011 0.00000 0.00009 0.00000 -0.00003 96 3S -0.00161 0.00008 -0.00032 0.00003 0.00054 97 3PX 0.00067 -0.00002 0.00013 -0.00001 -0.00021 98 3PY 0.00038 0.00002 0.00012 0.00001 -0.00027 99 3PZ 0.00031 0.00000 -0.00016 -0.00001 0.00027 100 4XX 0.00032 0.00000 -0.00005 0.00000 0.00014 101 4YY 0.00015 -0.00001 0.00000 0.00000 0.00011 102 4ZZ 0.00003 0.00000 0.00001 0.00000 -0.00004 103 4XY 0.00022 0.00000 -0.00003 0.00000 0.00010 104 4XZ 0.00008 0.00000 -0.00004 0.00000 -0.00006 105 4YZ 0.00005 0.00000 -0.00003 0.00000 0.00000 106 8 H 1S 0.00007 0.00001 0.00008 0.00000 -0.00011 107 2S 0.00001 -0.00004 0.00004 -0.00001 -0.00002 108 9 H 1S 0.00007 0.00000 0.00008 0.00000 -0.00010 109 2S 0.00001 -0.00001 0.00002 0.00000 -0.00010 110 10 H 1S 0.00011 -0.00001 -0.00001 0.00000 0.00004 111 2S 0.00013 0.00000 -0.00010 -0.00001 0.00000 112 11 C 1S -0.00001 0.00001 0.00000 0.00004 -0.00001 113 2S -0.00004 0.00018 0.00001 0.00014 0.00000 114 2PX 0.00001 0.00009 0.00001 0.00002 -0.00003 115 2PY 0.00002 0.00005 -0.00001 -0.00005 0.00000 116 2PZ 0.00004 0.00043 0.00001 0.00009 -0.00003 117 3S 0.00042 -0.00162 -0.00005 -0.00045 -0.00013 118 3PX 0.00005 -0.00015 -0.00003 0.00007 0.00005 119 3PY -0.00015 -0.00011 0.00002 0.00035 -0.00002 120 3PZ -0.00027 -0.00079 -0.00004 -0.00024 -0.00006 121 4XX -0.00001 0.00004 0.00001 0.00006 -0.00001 122 4YY -0.00002 0.00001 0.00001 0.00005 -0.00002 123 4ZZ -0.00006 0.00046 0.00000 0.00008 0.00000 124 4XY 0.00000 0.00003 0.00000 -0.00003 0.00000 125 4XZ 0.00000 0.00009 0.00000 0.00004 -0.00002 126 4YZ 0.00000 0.00003 -0.00001 0.00003 0.00000 127 12 H 1S -0.00002 0.00011 0.00000 -0.00001 0.00001 128 2S 0.00002 0.00005 -0.00001 -0.00016 0.00001 129 13 H 1S 0.00013 0.00009 0.00001 0.00003 0.00003 130 2S -0.00057 0.00002 0.00000 0.00007 -0.00010 131 14 H 1S -0.00002 0.00005 0.00000 0.00005 0.00000 132 2S -0.00014 0.00006 -0.00002 0.00004 0.00007 133 15 C 1S -0.00001 0.00000 0.00000 0.00002 -0.00003 134 2S -0.00003 0.00001 0.00002 0.00002 -0.00016 135 2PX -0.00001 0.00001 -0.00004 0.00001 0.00001 136 2PY -0.00002 -0.00001 -0.00002 0.00006 0.00004 137 2PZ 0.00000 -0.00001 0.00000 0.00010 0.00002 138 3S 0.00073 -0.00062 -0.00083 0.00102 0.00217 139 3PX 0.00018 0.00017 -0.00023 0.00017 0.00102 140 3PY 0.00043 -0.00004 -0.00001 0.00022 0.00030 141 3PZ 0.00064 -0.00040 -0.00009 0.00022 0.00058 142 4XX -0.00004 0.00000 -0.00002 0.00006 0.00004 143 4YY 0.00000 0.00004 -0.00001 0.00005 -0.00004 144 4ZZ 0.00000 -0.00002 0.00001 0.00006 -0.00002 145 4XY 0.00001 0.00001 0.00001 -0.00001 -0.00002 146 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 147 4YZ 0.00002 0.00001 0.00000 0.00003 0.00003 148 16 H 1S 0.00003 0.00002 0.00001 -0.00003 0.00002 149 2S 0.00020 -0.00002 0.00001 0.00005 0.00028 150 17 C 1S 0.00003 0.00000 0.00001 0.00001 -0.00006 151 2S 0.00012 -0.00001 0.00002 0.00000 -0.00013 152 2PX 0.00004 -0.00003 0.00008 -0.00001 -0.00008 153 2PY 0.00006 0.00000 0.00004 0.00002 -0.00007 154 2PZ -0.00001 -0.00001 0.00008 0.00004 -0.00008 155 3S -0.00178 -0.00020 0.00128 -0.00022 -0.00135 156 3PX -0.00042 0.00018 -0.00042 0.00032 0.00070 157 3PY -0.00041 -0.00003 0.00013 -0.00001 -0.00014 158 3PZ -0.00112 -0.00007 0.00059 -0.00019 -0.00029 159 4XX 0.00008 -0.00001 0.00006 0.00000 -0.00012 160 4YY 0.00008 0.00001 0.00003 0.00002 -0.00007 161 4ZZ -0.00003 -0.00001 0.00005 0.00003 0.00002 162 4XY 0.00000 0.00001 -0.00003 0.00000 0.00006 163 4XZ -0.00003 0.00000 0.00000 -0.00001 0.00000 164 4YZ -0.00003 0.00000 0.00002 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-0.000006 19 H 0.000000 0.000000 0.000000 0.000000 0.000016 0.000024 20 H -0.000187 -0.000009 0.000009 0.000003 0.000002 0.000003 21 O 0.005243 0.005843 0.005848 0.000750 -0.000005 0.000000 22 O 0.000000 -0.000004 0.000000 0.000000 0.003448 -0.000036 13 14 15 16 17 18 1 C 0.000590 0.005517 0.357981 -0.036735 -0.094162 0.009329 2 C -0.000800 -0.000199 -0.080226 0.007536 0.388126 -0.045709 3 C -0.000410 0.000070 0.006144 -0.000147 -0.041870 -0.001460 4 O 0.006649 0.000061 -0.000269 -0.000006 0.010711 0.002620 5 C -0.001817 -0.006804 -0.015039 0.000704 -0.016870 0.000107 6 O -0.034487 -0.029561 0.000003 -0.000037 0.003527 -0.000012 7 C -0.000187 -0.000002 0.000014 0.000000 -0.000676 -0.000092 8 H -0.000019 0.000000 0.000001 0.000000 0.000059 0.000006 9 H 0.000022 0.000000 -0.000001 0.000000 -0.000029 -0.000002 10 H -0.000008 0.000000 0.000001 0.000000 -0.000059 -0.000004 11 C 0.366343 0.361182 -0.004322 -0.000146 -0.003436 -0.000290 12 H -0.036118 -0.030570 0.000556 -0.000007 0.000568 -0.000006 13 H 0.568414 -0.038717 -0.001557 0.000076 0.002697 0.000978 14 H -0.038717 0.584502 0.005592 0.000317 -0.001626 -0.000141 15 C -0.001557 0.005592 5.055397 0.348683 0.552748 -0.043730 16 H 0.000076 0.000317 0.348683 0.565147 -0.036585 -0.000269 17 C 0.002697 -0.001626 0.552748 -0.036585 4.968077 0.360536 18 H 0.000978 -0.000141 -0.043730 -0.000269 0.360536 0.559780 19 H -0.000038 -0.000148 -0.049193 -0.000072 0.006966 -0.000203 20 H -0.000005 0.000004 -0.019265 -0.000163 -0.027549 0.001763 21 O 0.000019 0.000000 -0.000168 0.000001 0.003953 0.000057 22 O -0.000140 0.000020 0.004423 -0.000036 0.000416 -0.000003 19 20 21 22 1 C 0.336498 -0.012937 -0.000332 -0.080675 2 C 0.001606 0.363837 -0.060840 -0.006639 3 C -0.000149 -0.034049 0.522581 -0.000245 4 O -0.000001 0.003198 -0.082758 0.000020 5 C -0.031633 -0.003342 0.000253 0.559569 6 O 0.003187 0.000348 -0.000093 -0.082163 7 C 0.000000 -0.000187 0.005243 0.000000 8 H 0.000000 -0.000009 0.005843 -0.000004 9 H 0.000000 0.000009 0.005848 0.000000 10 H 0.000000 0.000003 0.000750 0.000000 11 C 0.000016 0.000002 -0.000005 0.003448 12 H 0.000024 0.000003 0.000000 -0.000036 13 H -0.000038 -0.000005 0.000019 -0.000140 14 H -0.000148 0.000004 0.000000 0.000020 15 C -0.049193 -0.019265 -0.000168 0.004423 16 H -0.000072 -0.000163 0.000001 -0.000036 17 C 0.006966 -0.027549 0.003953 0.000416 18 H -0.000203 0.001763 0.000057 -0.000003 19 H 0.556006 0.002310 0.000009 0.002608 20 H 0.002310 0.512361 0.002855 0.000466 21 O 0.000009 0.002855 8.067771 0.000003 22 O 0.002608 0.000466 0.000003 8.051216 Mulliken charges: 1 1 C -0.225394 2 C -0.260453 3 C 0.639179 4 O -0.460478 5 C 0.616038 6 O -0.451781 7 C -0.222345 8 H 0.184204 9 H 0.172748 10 H 0.162950 11 C -0.216698 12 H 0.168514 13 H 0.168515 14 H 0.150501 15 C -0.117773 16 H 0.151739 17 C -0.075522 18 H 0.156744 19 H 0.172206 20 H 0.210347 21 O -0.470992 22 O -0.452248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053188 2 C -0.050106 3 C 0.639179 4 O -0.460478 5 C 0.616038 6 O -0.451781 7 C 0.297556 11 C 0.270832 15 C 0.033966 17 C 0.081222 21 O -0.470992 22 O -0.452248 APT charges: 1 1 C -0.023380 2 C -0.095835 3 C 1.087451 4 O -0.821633 5 C 1.114613 6 O -0.734773 7 C 0.496647 8 H -0.017846 9 H -0.024026 10 H -0.009412 11 C 0.429911 12 H -0.016729 13 H -0.013306 14 H -0.021388 15 C -0.044285 16 H 0.030395 17 C -0.022833 18 H 0.061271 19 H 0.017794 20 H 0.007910 21 O -0.669434 22 O -0.731113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005586 2 C -0.087925 3 C 1.087451 4 O -0.821633 5 C 1.114613 6 O -0.734773 7 C 0.445363 11 C 0.378488 15 C -0.013890 17 C 0.038438 21 O -0.669434 22 O -0.731113 Electronic spatial extent (au): = 1936.5530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1887 Y= -1.4657 Z= -5.6155 Tot= 5.8067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1528 YY= -66.7630 ZZ= -75.2998 XY= 6.6396 XZ= 1.1566 YZ= -4.0443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9191 YY= 1.3089 ZZ= -7.2280 XY= 6.6396 XZ= 1.1566 YZ= -4.0443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0484 YYY= 9.5208 ZZZ= -19.7695 XYY= 5.3124 XXY= 6.4313 XXZ= -19.6448 XZZ= 0.9266 YZZ= -0.3325 YYZ= -5.4988 XYZ= 8.2441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.5234 YYYY= -601.7621 ZZZZ= -559.2791 XXXY= 36.9052 XXXZ= -20.2479 YYYX= -7.6713 YYYZ= -18.0633 ZZZX= 5.8898 ZZZY= -8.1400 XXYY= -301.3902 XXZZ= -331.6846 YYZZ= -178.1183 XXYZ= -7.7315 YYXZ= 6.7888 ZZXY= 13.9999 N-N= 7.288279026575D+02 E-N=-2.886540332598D+03 KE= 6.061883041656D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.200514 29.024177 2 O -19.182650 29.023698 3 O -19.141361 29.026032 4 O -19.120993 29.026483 5 O -10.319321 15.886600 6 O -10.317534 15.888831 7 O -10.244640 15.884142 8 O -10.244158 15.884238 9 O -10.242556 15.885922 10 O -10.237133 15.885307 11 O -10.219584 15.878609 12 O -10.218035 15.883685 13 O -1.106059 2.477752 14 O -1.087807 2.497514 15 O -1.018209 2.810888 16 O -1.006676 2.743129 17 O -0.866909 1.507389 18 O -0.762543 1.655002 19 O -0.730488 1.745929 20 O -0.713275 1.629087 21 O -0.682441 1.583050 22 O -0.598209 1.648790 23 O -0.574473 1.709067 24 O -0.558259 1.654517 25 O -0.532932 1.263379 26 O -0.501018 1.310043 27 O -0.490754 1.584653 28 O -0.483954 1.393064 29 O -0.471828 1.379174 30 O -0.463293 2.124335 31 O -0.460939 1.552306 32 O -0.430813 1.401200 33 O -0.420379 1.705056 34 O -0.411846 1.623071 35 O -0.405542 1.360481 36 O -0.399078 1.648794 37 O -0.391502 1.534165 38 O -0.364614 2.086171 39 O -0.341360 2.093411 40 O -0.307360 2.240038 41 O -0.297679 1.953519 42 O -0.287843 2.174351 43 O -0.271445 2.154238 44 O -0.260684 1.631938 45 O -0.258519 2.040929 46 V -0.090948 1.716213 47 V -0.020021 1.540290 48 V 0.043174 1.952348 49 V 0.062162 2.018545 50 V 0.093812 1.263045 51 V 0.115399 1.153254 52 V 0.118652 1.425505 53 V 0.121490 1.549964 54 V 0.128184 1.423797 55 V 0.139576 1.590569 56 V 0.147384 1.102165 57 V 0.151027 1.195016 58 V 0.153573 1.154016 59 V 0.170900 1.090018 60 V 0.176044 1.271662 61 V 0.185804 1.248547 62 V 0.208554 1.802916 63 V 0.239351 2.244166 64 V 0.269403 2.611957 65 V 0.282932 1.726316 66 V 0.315932 1.961511 67 V 0.333886 1.971644 68 V 0.348242 2.030910 69 V 0.398032 2.269662 70 V 0.445728 2.021962 71 V 0.460195 2.206570 72 V 0.477407 2.080413 73 V 0.493772 1.898533 74 V 0.499688 2.045259 75 V 0.504800 2.191187 76 V 0.537475 2.038000 77 V 0.548809 2.067417 78 V 0.556850 1.962070 79 V 0.569974 1.993509 80 V 0.576297 2.242071 81 V 0.610509 2.132418 82 V 0.624641 2.285446 83 V 0.638646 2.332360 84 V 0.645861 2.792010 85 V 0.656844 2.662244 86 V 0.667923 2.466355 87 V 0.687954 2.656028 88 V 0.721326 2.626395 89 V 0.735602 2.461173 90 V 0.743867 2.377089 91 V 0.767960 2.455831 92 V 0.794854 2.481294 93 V 0.805241 2.721447 94 V 0.816922 2.708406 95 V 0.822695 2.633585 96 V 0.828740 2.708315 97 V 0.846807 2.569082 98 V 0.853645 2.686512 99 V 0.859514 2.504687 100 V 0.872064 2.563418 101 V 0.878018 2.610671 102 V 0.890313 2.593669 103 V 0.918528 2.677410 104 V 0.943424 2.744530 105 V 0.947521 2.642444 106 V 0.970000 2.671298 107 V 0.984592 2.925580 108 V 0.995851 2.430435 109 V 1.013721 2.924494 110 V 1.015029 2.646231 111 V 1.043350 2.640992 112 V 1.056172 2.835494 113 V 1.067800 2.793731 114 V 1.080198 3.005479 115 V 1.120972 2.686742 116 V 1.130057 2.943730 117 V 1.153720 2.875871 118 V 1.168755 2.724160 119 V 1.198801 2.779144 120 V 1.226169 2.659398 121 V 1.266990 2.495695 122 V 1.313311 2.975801 123 V 1.332120 2.606098 124 V 1.371429 2.603850 125 V 1.388724 2.590093 126 V 1.403166 2.762966 127 V 1.432447 2.625059 128 V 1.476876 2.710272 129 V 1.519568 2.750635 130 V 1.523164 2.724142 131 V 1.550965 2.762857 132 V 1.581521 3.041742 133 V 1.601711 3.012931 134 V 1.644617 2.944484 135 V 1.679739 2.987390 136 V 1.703957 3.075074 137 V 1.727993 3.214897 138 V 1.753879 3.173118 139 V 1.780151 3.081050 140 V 1.799941 3.053663 141 V 1.806594 3.080082 142 V 1.812212 2.923074 143 V 1.858010 3.128979 144 V 1.870997 3.213620 145 V 1.916350 3.255837 146 V 1.919792 3.376549 147 V 1.971807 3.304730 148 V 1.980668 3.423669 149 V 1.991919 3.385451 150 V 1.996049 3.595700 151 V 2.009538 3.758520 152 V 2.017978 3.377928 153 V 2.041998 3.735048 154 V 2.053739 3.511642 155 V 2.082209 3.553545 156 V 2.101214 3.459745 157 V 2.103861 3.496852 158 V 2.121904 3.516917 159 V 2.150212 3.575732 160 V 2.168885 3.522787 161 V 2.186750 3.642886 162 V 2.245106 3.672594 163 V 2.255194 3.684206 164 V 2.299156 3.885440 165 V 2.302010 3.658294 166 V 2.306914 3.652429 167 V 2.340589 3.789489 168 V 2.371184 3.783979 169 V 2.419659 3.912914 170 V 2.477557 3.830383 171 V 2.511024 3.935975 172 V 2.516582 3.995671 173 V 2.554528 4.208631 174 V 2.593954 4.323311 175 V 2.629152 4.081641 176 V 2.672044 4.159148 177 V 2.685300 4.168564 178 V 2.701316 4.576258 179 V 2.745011 4.641305 180 V 2.768858 4.791116 181 V 2.824697 4.739105 182 V 2.877319 4.577259 183 V 2.951498 4.875958 184 V 2.988530 5.033853 185 V 3.070982 5.061490 186 V 3.082990 5.049043 187 V 3.152154 4.874727 188 V 3.172870 4.952605 189 V 3.943480 10.473098 190 V 4.037863 10.684040 191 V 4.122739 10.357807 192 V 4.144298 10.482355 193 V 4.219639 10.322193 194 V 4.261223 10.327370 195 V 4.297509 10.769501 196 V 4.300613 10.392904 197 V 4.359535 10.890590 198 V 4.412813 10.763163 199 V 4.618017 10.853895 200 V 4.666041 11.114258 Total kinetic energy from orbitals= 6.061883041656D+02 Exact polarizability: 116.805 3.710 80.937 -1.707 2.883 95.990 Approx polarizability: 194.177 -4.541 115.365 -6.061 12.850 170.192 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 --- -531.5415 -4.4135 -2.1868 -0.0002 0.0003 0.0003 Low frequencies --- 3.6176 48.0996 61.7872 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.0650834 23.2366264 15.3779290 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 -- -531.5415 48.0988 61.7870 Red. masses -- 2.7229 6.0302 4.9189 Frc consts -- 0.4533 0.0082 0.0111 IR Inten -- 3.0718 2.5730 0.6922 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.06 0.08 0.00 0.04 0.01 -0.02 0.01 -0.01 2 6 -0.16 0.04 0.06 -0.01 -0.03 0.02 -0.03 -0.07 -0.02 3 6 -0.07 0.04 0.03 0.03 -0.09 0.03 -0.08 0.00 -0.02 4 8 -0.03 -0.01 0.01 -0.12 0.15 0.12 -0.09 -0.02 -0.03 5 6 -0.01 0.04 0.00 0.07 0.05 -0.05 0.11 -0.03 0.00 6 8 0.00 0.02 0.00 -0.02 0.02 -0.14 0.25 -0.09 0.02 7 6 -0.01 -0.01 0.00 -0.13 0.17 0.16 -0.24 0.19 0.02 8 1 -0.01 -0.01 0.00 -0.08 -0.03 0.37 -0.44 0.23 -0.07 9 1 -0.02 -0.02 0.00 -0.06 0.13 -0.11 -0.16 0.35 0.15 10 1 -0.02 -0.02 0.00 -0.28 0.42 0.24 -0.21 0.14 0.00 11 6 0.00 0.01 0.00 -0.11 -0.05 -0.12 0.22 -0.02 0.02 12 1 -0.02 0.00 -0.01 -0.15 -0.06 -0.17 0.33 -0.01 0.05 13 1 0.00 0.01 0.00 -0.13 -0.06 -0.15 0.15 -0.10 -0.01 14 1 0.00 -0.01 0.00 -0.12 -0.08 -0.04 0.15 0.09 0.04 15 6 0.03 0.03 -0.10 -0.02 0.00 0.03 -0.05 -0.01 0.00 16 1 -0.05 0.29 -0.16 -0.03 -0.01 0.05 -0.07 0.03 0.00 17 6 -0.04 -0.07 -0.07 -0.02 -0.02 0.03 -0.05 -0.07 -0.01 18 1 0.01 -0.31 0.00 -0.03 -0.04 0.02 -0.07 -0.08 -0.02 19 1 0.56 -0.26 0.27 0.00 0.09 0.04 -0.05 0.06 -0.01 20 1 0.24 -0.32 -0.14 -0.03 -0.03 0.02 -0.04 -0.06 -0.01 21 8 -0.01 -0.01 0.00 0.16 -0.32 -0.03 -0.15 0.10 0.01 22 8 -0.01 0.02 0.00 0.18 0.09 -0.05 0.13 -0.03 0.00 4 5 6 A A A Frequencies -- 66.2574 112.8809 128.2725 Red. masses -- 5.0768 4.4765 2.4817 Frc consts -- 0.0131 0.0336 0.0241 IR Inten -- 2.5646 2.1473 1.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 -0.03 0.05 0.03 -0.03 0.10 2 6 0.01 0.01 0.04 0.02 0.00 -0.01 0.02 0.01 -0.11 3 6 0.04 -0.02 -0.03 0.03 -0.01 -0.01 0.03 -0.01 -0.08 4 8 -0.09 0.08 -0.02 0.03 0.00 0.00 0.11 0.01 -0.03 5 6 -0.11 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.03 6 8 0.02 0.01 0.08 0.30 -0.18 -0.02 -0.05 -0.02 -0.01 7 6 -0.06 0.05 -0.10 0.02 0.01 0.01 0.06 0.07 0.13 8 1 0.06 -0.04 0.02 -0.01 0.03 -0.01 -0.19 0.27 -0.13 9 1 -0.01 0.01 -0.31 0.01 0.03 0.06 -0.04 0.16 0.56 10 1 -0.20 0.17 -0.07 0.04 -0.01 0.01 0.35 -0.18 0.07 11 6 0.30 -0.04 0.04 -0.21 0.06 0.04 0.05 -0.09 -0.02 12 1 0.37 -0.04 0.01 -0.17 0.11 0.19 -0.01 -0.10 -0.07 13 1 0.40 -0.06 0.22 -0.47 0.02 -0.34 0.12 -0.05 0.05 14 1 0.36 -0.03 -0.13 -0.39 0.24 0.32 0.10 -0.18 -0.07 15 6 0.00 -0.03 0.04 0.00 0.02 0.02 -0.08 -0.01 0.08 16 1 0.01 -0.04 0.04 0.00 0.04 0.01 -0.13 -0.04 0.16 17 6 0.00 -0.03 0.05 0.00 0.06 -0.01 -0.09 0.05 -0.06 18 1 0.00 -0.06 0.05 -0.01 0.12 -0.02 -0.18 0.10 -0.13 19 1 0.00 -0.02 0.03 0.02 -0.04 0.05 0.10 -0.05 0.17 20 1 0.03 0.01 0.05 0.06 -0.05 -0.04 0.07 -0.03 -0.13 21 8 0.18 -0.12 -0.09 0.04 -0.03 -0.01 -0.04 -0.05 -0.04 22 8 -0.31 0.06 -0.02 -0.21 0.12 -0.06 -0.03 0.07 0.01 7 8 9 A A A Frequencies -- 133.6968 157.6715 211.2199 Red. masses -- 1.5066 3.2301 1.3632 Frc consts -- 0.0159 0.0473 0.0358 IR Inten -- 1.0063 0.8498 0.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 -0.05 -0.03 -0.01 0.00 0.02 -0.02 2 6 -0.01 0.03 -0.05 -0.06 0.09 0.02 0.00 0.01 -0.01 3 6 -0.02 0.04 -0.03 -0.07 0.12 0.03 0.00 0.02 -0.04 4 8 0.02 0.05 -0.01 -0.14 0.22 0.07 0.02 0.04 -0.02 5 6 0.01 -0.02 0.01 0.02 -0.05 -0.01 0.00 0.02 -0.01 6 8 0.03 -0.05 -0.01 0.07 -0.09 -0.02 -0.01 0.05 0.02 7 6 0.07 -0.03 0.04 0.10 -0.11 -0.03 0.04 0.00 0.05 8 1 0.27 -0.38 0.44 0.26 0.20 -0.31 0.03 -0.01 0.06 9 1 0.15 -0.18 -0.46 -0.16 -0.29 0.28 0.00 -0.03 0.08 10 1 -0.18 0.40 0.19 0.37 -0.49 -0.15 0.10 0.01 0.07 11 6 0.03 -0.06 -0.01 0.05 -0.06 -0.02 -0.01 0.02 0.02 12 1 0.02 -0.06 -0.02 0.05 -0.05 0.00 0.53 0.01 -0.04 13 1 0.04 -0.05 0.00 0.04 -0.05 -0.03 -0.29 -0.43 0.01 14 1 0.04 -0.07 -0.01 0.04 -0.05 -0.01 -0.27 0.50 0.08 15 6 -0.04 -0.02 0.03 -0.03 -0.03 -0.01 -0.01 -0.06 0.01 16 1 -0.06 -0.04 0.07 -0.01 -0.05 -0.02 -0.02 -0.10 0.05 17 6 -0.05 0.03 -0.03 -0.02 0.05 0.00 -0.01 -0.11 0.01 18 1 -0.08 0.06 -0.05 0.00 0.10 0.01 -0.03 -0.21 0.02 19 1 0.03 -0.03 0.07 -0.03 -0.03 0.00 0.01 0.03 0.00 20 1 0.02 0.01 -0.05 -0.01 0.06 0.00 0.01 0.06 0.04 21 8 -0.07 0.05 0.00 0.02 -0.02 -0.01 0.00 0.00 -0.03 22 8 0.01 0.01 0.00 0.07 -0.05 0.00 -0.01 -0.02 0.00 10 11 12 A A A Frequencies -- 228.5399 286.9006 298.2037 Red. masses -- 2.0826 3.1222 6.3676 Frc consts -- 0.0641 0.1514 0.3336 IR Inten -- 0.8476 3.2269 7.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.05 -0.12 0.10 -0.11 -0.07 0.00 2 6 0.00 -0.01 -0.01 0.06 -0.06 -0.05 -0.23 0.31 0.17 3 6 -0.01 0.02 -0.05 0.01 -0.03 0.05 0.00 0.09 0.03 4 8 0.00 0.05 -0.02 -0.02 0.01 0.06 0.16 -0.16 -0.06 5 6 0.01 0.03 -0.03 0.00 -0.05 -0.04 -0.08 -0.09 -0.07 6 8 0.05 0.04 0.02 -0.07 -0.01 -0.05 0.00 -0.12 -0.06 7 6 0.03 -0.01 0.07 -0.01 0.01 -0.10 0.00 0.07 0.07 8 1 0.03 -0.03 0.08 0.08 0.06 -0.13 -0.24 -0.02 0.11 9 1 -0.02 -0.07 0.10 0.02 0.02 -0.15 0.11 0.23 0.11 10 1 0.12 0.00 0.09 -0.10 -0.06 -0.15 -0.02 0.18 0.12 11 6 -0.01 0.14 0.03 0.06 0.24 -0.06 0.06 0.13 -0.06 12 1 -0.47 0.16 0.13 0.26 0.30 0.13 0.13 0.18 0.12 13 1 0.20 0.54 -0.02 0.03 0.20 -0.08 0.06 0.17 -0.11 14 1 0.19 -0.24 0.00 0.01 0.45 -0.23 0.05 0.22 -0.19 15 6 -0.02 -0.12 0.04 -0.02 -0.11 0.11 -0.11 -0.05 -0.01 16 1 -0.03 -0.20 0.11 -0.03 -0.21 0.19 -0.04 -0.11 -0.05 17 6 -0.02 -0.18 0.03 -0.01 0.08 -0.03 -0.09 0.10 0.12 18 1 -0.04 -0.31 0.04 -0.07 0.26 -0.09 0.02 0.02 0.20 19 1 0.00 0.06 0.00 0.11 -0.09 0.19 0.04 -0.15 0.12 20 1 0.00 0.08 0.08 0.06 -0.13 -0.11 -0.08 0.22 0.15 21 8 -0.01 0.01 -0.05 -0.06 -0.03 0.09 0.19 -0.01 -0.07 22 8 -0.01 -0.01 -0.02 0.02 0.02 -0.06 0.08 -0.14 -0.04 13 14 15 A A A Frequencies -- 324.5382 401.9199 461.6786 Red. masses -- 3.9491 3.5527 6.4757 Frc consts -- 0.2451 0.3381 0.8132 IR Inten -- 9.2740 1.3691 3.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.06 0.08 -0.01 -0.04 -0.02 -0.05 -0.01 2 6 -0.06 0.14 -0.04 -0.04 0.13 -0.03 -0.03 0.13 0.07 3 6 0.01 0.03 0.06 -0.06 0.01 0.01 -0.11 0.05 -0.13 4 8 0.14 0.01 0.09 -0.07 -0.08 -0.04 0.01 0.01 -0.14 5 6 0.00 0.04 -0.01 0.07 0.06 -0.05 -0.07 -0.03 0.12 6 8 0.06 0.05 0.04 0.06 0.16 0.05 -0.07 -0.15 0.01 7 6 0.09 0.15 -0.21 -0.11 -0.08 0.04 -0.01 0.01 -0.01 8 1 0.16 0.25 -0.29 -0.17 -0.12 0.07 -0.08 -0.04 0.02 9 1 0.24 0.29 -0.32 -0.12 -0.08 0.08 -0.03 -0.01 0.02 10 1 -0.15 0.06 -0.31 -0.05 -0.03 0.08 0.08 0.08 0.04 11 6 -0.03 -0.07 0.04 -0.02 -0.06 0.05 0.02 0.04 0.03 12 1 -0.13 -0.10 -0.05 -0.07 -0.11 -0.13 0.10 0.08 0.19 13 1 -0.02 -0.06 0.04 -0.05 -0.14 0.07 0.04 0.08 0.02 14 1 -0.01 -0.18 0.15 -0.03 -0.14 0.22 0.02 0.13 -0.13 15 6 -0.05 -0.07 -0.01 0.05 -0.20 0.08 0.22 -0.04 -0.02 16 1 -0.06 -0.18 0.08 0.07 -0.53 0.26 0.32 -0.11 -0.11 17 6 -0.05 -0.07 -0.03 0.09 0.18 -0.05 0.23 -0.01 0.09 18 1 -0.06 -0.24 -0.01 0.12 0.38 -0.06 0.39 0.02 0.19 19 1 0.05 0.04 0.00 0.15 0.07 0.07 -0.09 -0.17 -0.14 20 1 -0.06 0.17 -0.01 -0.08 0.08 -0.09 0.01 0.24 0.18 21 8 -0.12 -0.17 0.13 -0.01 -0.03 -0.02 -0.25 -0.20 -0.07 22 8 -0.01 -0.04 0.00 -0.03 -0.04 -0.04 0.08 0.23 0.08 16 17 18 A A A Frequencies -- 508.6521 583.6829 665.9844 Red. masses -- 6.9624 3.5778 5.2300 Frc consts -- 1.0613 0.7182 1.3667 IR Inten -- 8.7867 5.5199 14.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 -0.13 -0.06 -0.15 0.00 0.06 -0.03 0.00 2 6 -0.05 0.04 -0.16 -0.07 -0.15 0.14 0.06 0.16 -0.07 3 6 0.02 0.02 0.13 -0.04 -0.01 -0.03 0.05 0.04 0.02 4 8 -0.01 -0.06 0.11 0.05 0.03 -0.01 -0.03 -0.02 -0.01 5 6 -0.13 0.01 0.07 0.04 -0.05 -0.09 0.32 -0.24 -0.06 6 8 -0.05 -0.09 0.09 0.00 0.11 0.08 -0.13 -0.04 0.05 7 6 -0.04 -0.03 0.01 0.10 0.07 -0.01 -0.08 -0.05 0.01 8 1 -0.02 -0.01 -0.01 0.10 0.08 -0.02 -0.10 -0.08 0.03 9 1 0.00 0.01 0.00 0.11 0.08 -0.03 -0.10 -0.07 0.03 10 1 -0.12 -0.07 -0.02 0.06 0.05 -0.03 -0.02 -0.02 0.03 11 6 0.01 -0.01 0.15 0.00 -0.03 0.14 -0.01 -0.02 0.16 12 1 0.04 0.01 0.20 -0.04 -0.07 -0.02 0.00 0.00 0.21 13 1 0.03 0.01 0.15 -0.02 -0.07 0.16 0.02 0.03 0.15 14 1 0.02 0.02 0.07 0.00 -0.08 0.22 0.01 0.01 0.06 15 6 -0.04 -0.19 -0.16 -0.06 -0.08 -0.07 -0.04 0.16 0.00 16 1 -0.01 -0.40 -0.07 0.01 0.26 -0.37 -0.11 0.13 0.11 17 6 -0.03 -0.06 -0.23 -0.04 0.05 0.11 -0.04 -0.07 0.02 18 1 -0.07 -0.21 -0.24 0.10 0.52 0.12 -0.12 -0.25 0.01 19 1 -0.04 -0.23 -0.14 -0.14 0.00 0.01 0.07 0.04 0.04 20 1 -0.10 -0.09 -0.29 0.17 -0.33 0.06 -0.24 0.56 0.20 21 8 0.20 0.11 0.04 -0.02 0.00 -0.05 0.00 -0.02 0.05 22 8 0.14 0.32 0.03 0.05 0.09 -0.15 -0.04 0.09 -0.21 19 20 21 A A A Frequencies -- 699.7297 724.9621 770.6385 Red. masses -- 5.2963 3.3981 4.1546 Frc consts -- 1.5279 1.0522 1.4537 IR Inten -- 5.5881 10.8083 8.4752 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.09 -0.09 -0.04 0.08 -0.09 -0.18 -0.01 2 6 -0.17 -0.06 0.01 0.12 0.00 -0.07 0.10 0.10 0.00 3 6 -0.12 0.03 0.02 -0.14 0.31 0.10 0.19 -0.05 -0.01 4 8 0.04 -0.02 0.07 0.03 -0.07 -0.05 -0.04 0.04 -0.10 5 6 0.37 -0.07 0.22 0.00 -0.01 0.00 0.06 -0.03 0.12 6 8 -0.05 0.00 -0.05 0.02 0.06 0.00 0.07 0.14 -0.01 7 6 0.07 0.05 0.00 -0.05 -0.04 0.00 -0.06 -0.04 -0.01 8 1 0.09 0.10 -0.05 -0.14 -0.09 0.03 -0.10 -0.11 0.06 9 1 0.13 0.11 -0.05 -0.03 0.00 0.03 -0.15 -0.13 0.06 10 1 -0.07 -0.01 -0.06 -0.01 0.03 0.04 0.12 0.05 0.07 11 6 -0.02 0.03 -0.15 0.00 0.01 -0.03 0.00 0.02 -0.14 12 1 0.04 0.07 -0.01 -0.02 -0.01 -0.09 -0.05 0.00 -0.24 13 1 0.01 0.08 -0.15 -0.01 -0.01 -0.03 -0.03 -0.02 -0.14 14 1 -0.02 0.09 -0.23 0.00 -0.02 0.02 -0.01 -0.03 -0.01 15 6 -0.03 -0.11 -0.04 0.04 -0.02 0.06 -0.10 -0.07 -0.17 16 1 -0.09 -0.02 -0.02 0.01 0.52 -0.25 0.05 0.09 -0.47 17 6 0.01 -0.04 -0.03 0.00 -0.10 -0.05 -0.06 -0.01 0.07 18 1 0.16 0.46 -0.02 -0.15 0.11 -0.18 -0.03 0.01 0.08 19 1 -0.24 0.27 -0.24 -0.34 0.14 -0.09 0.23 -0.40 0.21 20 1 -0.21 -0.05 0.02 0.38 -0.17 -0.15 0.08 0.22 0.10 21 8 0.05 0.03 -0.08 0.05 -0.10 0.03 -0.03 -0.01 0.12 22 8 -0.14 0.05 0.15 -0.01 -0.02 0.00 -0.03 0.04 0.11 22 23 24 A A A Frequencies -- 819.4960 834.3134 858.5702 Red. masses -- 4.1943 2.1409 1.5243 Frc consts -- 1.6596 0.8780 0.6620 IR Inten -- 12.2972 21.8881 65.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.17 0.16 -0.02 0.04 0.03 0.10 0.02 -0.03 2 6 -0.06 0.09 -0.09 -0.09 0.15 0.00 0.03 0.02 -0.04 3 6 -0.06 -0.09 -0.08 0.12 -0.13 -0.04 0.02 0.02 -0.01 4 8 0.03 -0.03 0.21 -0.02 0.03 0.00 0.01 0.00 0.03 5 6 -0.04 -0.06 0.00 0.02 0.01 -0.01 -0.08 0.05 -0.02 6 8 0.07 0.13 0.01 -0.02 -0.03 -0.01 0.00 -0.04 -0.01 7 6 -0.02 -0.02 0.02 -0.02 -0.01 0.00 -0.03 -0.02 0.00 8 1 0.10 0.12 -0.09 0.00 -0.01 0.01 -0.01 -0.01 -0.01 9 1 0.11 0.09 -0.10 -0.05 -0.04 0.01 -0.02 -0.01 -0.01 10 1 -0.30 -0.18 -0.12 0.03 -0.01 0.01 -0.06 -0.04 -0.01 11 6 0.00 0.02 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 12 1 -0.06 -0.03 -0.22 0.02 0.01 0.06 0.02 0.00 0.04 13 1 -0.03 -0.05 -0.06 0.01 0.02 0.02 0.01 0.01 0.02 14 1 -0.01 -0.06 0.09 0.00 0.02 -0.02 0.00 0.01 0.00 15 6 0.11 0.10 0.05 0.06 -0.10 0.09 -0.05 -0.03 -0.02 16 1 0.16 0.18 -0.06 0.00 0.58 -0.26 -0.13 0.24 -0.09 17 6 0.09 -0.09 -0.05 0.01 -0.04 -0.05 -0.01 -0.11 0.04 18 1 0.07 -0.06 -0.06 -0.05 0.11 -0.11 0.07 0.78 -0.05 19 1 -0.07 -0.31 0.14 -0.33 0.31 -0.15 0.13 0.06 0.04 20 1 -0.33 0.40 0.10 0.29 -0.27 -0.27 -0.17 0.38 0.22 21 8 -0.01 0.06 -0.15 -0.02 0.03 0.03 0.00 0.00 -0.01 22 8 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 25 26 27 A A A Frequencies -- 890.7822 923.2662 966.7229 Red. masses -- 2.8965 1.6584 1.5552 Frc consts -- 1.3541 0.8329 0.8563 IR Inten -- 15.9903 4.3678 9.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.07 0.09 -0.08 -0.02 0.14 -0.08 -0.01 2 6 0.16 0.02 0.01 0.03 0.06 0.02 0.02 -0.03 -0.01 3 6 -0.02 0.04 -0.09 0.04 0.02 -0.05 -0.01 0.00 0.01 4 8 0.05 -0.02 0.16 0.03 0.00 0.06 -0.01 0.00 -0.01 5 6 0.05 0.02 0.00 -0.03 -0.01 0.01 -0.06 0.00 0.01 6 8 -0.03 -0.04 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 7 6 -0.08 -0.07 0.02 -0.06 -0.05 0.00 0.01 0.01 0.00 8 1 0.02 0.04 -0.07 -0.02 -0.01 -0.02 0.01 0.01 0.00 9 1 0.03 0.03 -0.07 -0.03 -0.01 -0.02 0.01 0.01 0.00 10 1 -0.29 -0.18 -0.09 -0.12 -0.08 -0.02 0.01 0.01 0.00 11 6 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 0.01 -0.02 12 1 0.02 0.01 0.09 -0.01 0.00 -0.05 -0.01 0.00 -0.05 13 1 0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 14 1 0.01 0.02 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 15 6 -0.03 -0.13 -0.03 -0.05 0.08 -0.05 -0.02 -0.07 0.02 16 1 0.09 0.23 -0.41 -0.09 -0.39 0.31 -0.10 0.33 -0.13 17 6 -0.05 0.12 0.09 -0.03 -0.03 0.06 -0.03 0.11 0.00 18 1 -0.13 -0.36 0.12 0.01 0.10 0.06 -0.07 -0.43 0.06 19 1 0.31 -0.01 0.21 -0.42 0.16 -0.42 -0.39 0.22 -0.38 20 1 0.39 -0.05 0.01 0.44 -0.24 -0.13 -0.33 0.34 0.22 21 8 -0.04 0.00 -0.11 -0.02 0.00 -0.03 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1070.8042 1078.7742 1124.9244 Red. masses -- 6.4726 3.1826 2.0216 Frc consts -- 4.3727 2.1822 1.5072 IR Inten -- 68.6632 34.1269 55.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.01 0.10 -0.16 0.03 0.02 0.07 2 6 -0.17 -0.16 0.06 0.00 0.00 0.06 -0.02 0.00 -0.04 3 6 0.09 0.08 -0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 4 8 0.34 0.24 -0.01 -0.01 0.00 0.01 0.03 0.02 -0.01 5 6 0.01 0.01 0.00 -0.08 -0.19 0.02 0.00 0.03 -0.04 6 8 0.00 0.00 -0.01 0.03 0.03 0.20 0.01 -0.03 0.18 7 6 -0.34 -0.21 -0.09 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 1 -0.20 -0.22 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.32 -0.16 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 10 1 0.02 -0.02 0.07 -0.02 -0.01 -0.01 0.03 0.01 0.01 11 6 0.00 0.00 0.01 -0.02 0.00 -0.19 -0.06 -0.04 -0.14 12 1 0.01 0.00 0.01 -0.05 0.00 -0.16 0.08 0.04 0.18 13 1 0.00 0.00 0.00 -0.03 -0.02 -0.18 0.08 0.06 0.02 14 1 0.00 0.00 0.01 -0.03 -0.02 -0.09 -0.04 0.05 -0.32 15 6 0.01 -0.02 0.03 0.03 -0.01 0.11 0.02 0.01 -0.04 16 1 -0.16 0.12 0.16 -0.37 0.39 0.38 0.47 -0.33 -0.42 17 6 0.04 0.03 -0.11 0.00 0.01 -0.01 -0.03 -0.01 0.04 18 1 0.31 -0.13 0.08 -0.11 0.10 -0.10 -0.20 0.04 -0.08 19 1 0.01 -0.02 0.07 0.30 -0.39 -0.14 -0.08 0.38 0.16 20 1 -0.35 0.02 0.18 0.12 -0.08 0.03 -0.14 0.01 -0.07 21 8 0.01 -0.01 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 0.01 0.00 -0.04 31 32 33 A A A Frequencies -- 1134.7065 1177.7123 1184.4360 Red. masses -- 1.3041 1.3684 1.2792 Frc consts -- 0.9893 1.1182 1.0573 IR Inten -- 10.6317 19.7521 0.3558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.03 -0.04 -0.01 0.00 0.00 0.00 2 6 0.02 0.01 -0.07 0.02 0.00 0.05 0.00 0.00 -0.01 3 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 -0.02 5 6 0.00 0.01 -0.02 0.03 0.06 -0.01 0.00 -0.01 0.00 6 8 0.00 -0.01 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.00 0.00 0.00 0.01 -0.07 0.11 0.04 8 1 -0.01 0.00 0.00 0.04 0.03 -0.01 0.63 0.21 0.10 9 1 0.02 0.01 0.01 0.01 0.00 -0.02 -0.43 -0.46 -0.18 10 1 0.00 0.01 0.00 -0.04 -0.03 -0.01 0.15 -0.23 -0.07 11 6 -0.01 -0.01 -0.04 -0.12 0.01 0.01 0.00 0.01 0.00 12 1 0.02 0.01 0.05 0.25 -0.01 -0.06 -0.01 0.00 -0.05 13 1 0.02 0.01 0.00 0.22 -0.01 0.63 0.00 -0.02 0.02 14 1 -0.01 0.01 -0.08 0.08 -0.05 -0.56 0.01 -0.02 0.02 15 6 -0.07 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.30 0.15 0.14 -0.16 0.08 0.15 0.01 0.00 -0.01 17 6 0.05 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 18 1 0.74 -0.12 0.44 -0.06 -0.01 -0.10 0.02 0.00 0.03 19 1 -0.02 0.17 0.15 -0.01 -0.11 -0.03 0.00 0.00 -0.01 20 1 0.04 -0.06 -0.14 0.11 0.08 0.16 -0.02 -0.02 -0.04 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1189.9547 1210.4850 1221.9347 Red. masses -- 1.5895 1.6994 1.5149 Frc consts -- 1.3261 1.4671 1.3327 IR Inten -- 34.2629 27.8423 28.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.00 -0.05 -0.07 -0.01 0.01 0.02 2 6 0.02 0.00 0.10 0.01 0.02 -0.08 0.01 0.00 0.04 3 6 0.03 0.01 -0.02 -0.06 -0.04 0.04 0.00 0.00 -0.02 4 8 -0.02 -0.02 -0.01 0.03 0.01 0.02 -0.01 -0.04 0.11 5 6 0.02 0.08 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 6 8 -0.02 0.03 0.03 0.02 0.05 -0.03 -0.01 -0.01 0.01 7 6 0.00 0.01 0.03 -0.01 0.01 -0.06 0.01 0.06 -0.13 8 1 0.10 0.08 -0.02 -0.05 -0.12 0.07 -0.18 -0.33 0.21 9 1 0.02 -0.02 -0.06 -0.11 -0.05 0.09 -0.33 -0.19 0.25 10 1 -0.10 -0.10 -0.04 0.24 0.15 0.07 0.55 0.35 0.13 11 6 0.04 -0.10 -0.02 -0.02 -0.09 0.02 0.01 0.02 -0.01 12 1 -0.04 0.05 0.58 0.08 0.03 0.49 -0.02 0.00 -0.08 13 1 -0.03 0.21 -0.44 0.09 0.22 -0.11 -0.02 -0.04 0.00 14 1 -0.11 0.21 -0.02 -0.06 0.19 -0.30 0.01 -0.03 0.07 15 6 -0.01 0.00 -0.03 0.02 0.02 0.06 -0.01 0.00 -0.02 16 1 -0.18 0.03 0.16 -0.02 0.15 0.04 -0.03 -0.04 0.02 17 6 0.03 0.00 -0.11 -0.03 0.00 0.11 0.01 0.01 -0.05 18 1 -0.07 -0.01 -0.18 -0.01 -0.01 0.13 -0.01 0.00 -0.07 19 1 -0.06 0.04 0.05 0.05 -0.39 -0.21 -0.02 0.11 0.07 20 1 0.19 0.16 0.32 -0.14 -0.13 -0.28 0.19 0.11 0.20 21 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.03 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1265.0359 1305.8312 1321.8754 Red. masses -- 3.5830 3.2693 1.3696 Frc consts -- 3.3783 3.2845 1.4100 IR Inten -- 197.4123 392.3830 62.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.03 -0.02 -0.05 -0.03 0.02 0.05 0.01 2 6 0.10 0.08 0.02 -0.11 -0.08 -0.06 -0.02 -0.01 -0.05 3 6 -0.19 -0.17 0.11 0.17 0.16 -0.11 -0.07 -0.07 0.04 4 8 0.07 0.06 -0.05 -0.06 -0.06 0.05 0.02 0.02 -0.03 5 6 0.10 0.20 -0.05 0.10 0.20 -0.05 0.00 -0.03 0.01 6 8 -0.06 -0.12 0.10 -0.05 -0.09 0.08 0.00 0.01 -0.01 7 6 -0.04 -0.02 -0.01 0.04 0.02 0.01 -0.01 -0.01 0.01 8 1 0.11 0.05 -0.03 -0.11 -0.05 0.04 0.06 0.05 -0.03 9 1 0.07 0.10 -0.03 -0.07 -0.09 0.03 0.05 0.05 -0.03 10 1 0.11 0.06 0.05 -0.12 -0.07 -0.05 0.02 0.01 0.02 11 6 0.05 0.08 -0.09 0.02 0.04 -0.07 0.00 0.00 0.01 12 1 -0.13 0.02 -0.25 -0.05 0.04 -0.03 0.00 -0.01 0.00 13 1 -0.08 -0.23 0.06 -0.03 -0.15 0.07 0.01 0.02 0.00 14 1 -0.01 -0.18 0.55 0.00 -0.13 0.31 -0.01 0.02 -0.02 15 6 -0.01 0.01 -0.03 0.03 0.02 0.10 -0.01 0.01 0.05 16 1 -0.29 0.18 0.23 0.20 0.02 -0.12 0.27 -0.14 -0.21 17 6 0.03 -0.01 0.03 -0.06 0.01 0.01 -0.06 0.01 -0.05 18 1 -0.19 -0.02 -0.12 0.20 -0.01 0.18 0.29 0.05 0.16 19 1 -0.01 -0.14 -0.02 -0.03 -0.59 -0.36 -0.03 -0.25 -0.22 20 1 0.12 0.02 -0.03 -0.02 0.01 0.05 0.60 0.26 0.41 21 8 0.02 0.02 -0.02 -0.01 -0.02 0.03 0.02 0.01 0.02 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1410.5943 1465.2222 1491.1122 Red. masses -- 1.9719 2.8857 1.2029 Frc consts -- 2.3117 3.6501 1.5759 IR Inten -- 5.6825 8.0364 6.0453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.15 0.02 -0.12 -0.17 0.00 0.00 0.01 2 6 -0.11 -0.04 -0.12 0.11 0.05 0.15 -0.02 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.05 0.03 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 0.02 5 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 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 0.01 -0.01 -0.01 0.00 -0.08 -0.06 0.01 8 1 -0.02 0.00 -0.01 0.07 0.02 0.00 0.43 0.26 -0.19 9 1 0.00 -0.01 -0.01 0.04 0.06 0.01 0.32 0.38 -0.12 10 1 -0.03 -0.02 -0.01 0.07 0.04 0.03 0.50 0.30 0.29 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 -0.01 -0.03 -0.04 0.00 0.01 0.03 -0.01 -0.03 13 1 0.01 0.01 0.00 0.01 -0.01 0.03 -0.04 0.00 -0.06 14 1 -0.01 0.02 0.00 -0.02 0.03 0.01 0.04 -0.04 -0.05 15 6 0.06 0.05 0.05 -0.08 0.09 0.19 0.01 0.00 -0.01 16 1 -0.03 0.12 0.15 0.40 -0.06 -0.32 -0.02 0.01 0.02 17 6 0.02 0.03 0.08 -0.07 -0.05 -0.17 0.00 0.00 0.01 18 1 -0.10 -0.11 0.04 0.47 0.02 0.15 -0.02 -0.01 0.00 19 1 0.19 0.58 0.48 0.15 0.29 0.20 0.00 -0.01 0.00 20 1 0.43 0.13 0.21 -0.30 -0.17 -0.18 0.00 0.00 0.01 21 8 0.02 0.00 0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.01 22 8 0.00 0.01 0.04 0.00 0.01 0.03 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.5899 1511.8300 1512.6946 Red. masses -- 1.1818 1.0481 1.0532 Frc consts -- 1.5762 1.4114 1.4199 IR Inten -- 11.8766 4.7545 7.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.01 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 5 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.00 -0.01 0.00 8 1 -0.01 0.01 -0.01 0.21 0.28 -0.27 0.02 0.09 -0.09 9 1 0.04 0.02 -0.06 -0.26 -0.18 0.39 -0.02 -0.03 0.01 10 1 0.07 -0.01 0.02 -0.44 0.55 0.16 -0.02 0.12 0.06 11 6 -0.02 0.01 -0.09 -0.01 0.01 0.00 0.03 -0.04 -0.02 12 1 0.21 0.17 0.56 0.07 0.03 0.08 -0.43 -0.07 -0.18 13 1 0.23 -0.07 0.42 -0.05 -0.05 -0.02 0.33 0.13 0.35 14 1 -0.09 -0.23 0.55 0.05 -0.11 0.00 -0.34 0.59 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 1 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1522.9949 1535.6155 1583.9499 Red. masses -- 1.0483 1.0533 4.7077 Frc consts -- 1.4326 1.4634 6.9589 IR Inten -- 6.1175 12.3586 0.2585 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 -0.04 -0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.04 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 6 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 7 6 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.49 -0.29 0.39 -0.02 0.02 -0.03 -0.01 0.00 -0.01 9 1 0.07 0.38 0.54 -0.02 -0.03 -0.01 0.00 0.00 -0.01 10 1 -0.19 -0.16 -0.14 -0.01 0.02 0.01 0.01 0.01 0.01 11 6 0.00 0.00 -0.01 -0.05 -0.03 0.01 0.00 0.01 0.00 12 1 0.00 0.00 -0.01 0.54 -0.10 -0.35 -0.04 0.02 0.05 13 1 0.05 0.04 0.04 0.24 0.61 -0.18 -0.04 -0.08 0.01 14 1 -0.04 0.04 0.05 -0.11 -0.03 0.29 0.03 -0.03 -0.03 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.38 -0.05 -0.12 16 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.06 0.51 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.41 0.01 -0.04 18 1 0.00 0.00 0.00 0.01 0.00 0.01 0.25 0.24 0.39 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.22 0.12 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.19 0.07 0.02 21 8 0.00 0.00 0.01 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 0.01 0.02 49 50 51 A A A Frequencies -- 1789.7955 1803.9755 3064.1910 Red. masses -- 11.5101 11.1501 1.0288 Frc consts -- 21.7238 21.3791 5.6914 IR Inten -- 158.1357 363.6980 32.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.04 0.01 0.03 -0.04 -0.02 -0.06 0.00 0.00 0.00 3 6 -0.18 -0.02 -0.32 0.33 0.03 0.59 0.00 0.00 0.00 4 8 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.00 0.00 5 6 -0.08 0.16 0.66 -0.04 0.09 0.34 0.00 0.00 0.00 6 8 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 8 1 0.05 0.03 -0.04 -0.09 -0.06 0.08 0.00 -0.01 -0.01 9 1 0.03 0.05 -0.04 -0.06 -0.10 0.07 -0.01 0.01 0.00 10 1 0.10 0.05 0.04 -0.17 -0.10 -0.08 0.00 0.00 0.01 11 6 0.00 0.01 -0.03 0.00 0.01 -0.01 0.01 0.00 0.04 12 1 0.02 0.05 0.06 0.02 0.02 0.02 -0.01 0.52 -0.13 13 1 0.06 -0.01 0.07 0.01 -0.01 0.01 0.42 -0.25 -0.24 14 1 -0.04 -0.02 0.12 -0.01 -0.02 0.04 -0.56 -0.28 -0.16 15 6 0.02 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 0.01 -0.01 0.01 0.04 0.00 0.00 0.00 17 6 -0.02 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 19 1 0.04 0.19 0.17 0.01 0.10 0.10 0.00 0.00 0.00 20 1 -0.12 -0.02 -0.07 0.17 0.10 0.15 0.00 0.00 0.00 21 8 0.11 0.01 0.20 -0.20 -0.02 -0.38 0.00 0.00 0.00 22 8 0.05 -0.11 -0.43 0.03 -0.06 -0.23 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3076.4414 3123.2225 3145.1042 Red. masses -- 1.0293 1.0848 1.1065 Frc consts -- 5.7395 6.2345 6.4485 IR Inten -- 29.9506 10.2334 23.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.03 0.05 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.11 0.42 0.41 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.49 -0.39 0.19 0.00 0.00 0.00 0.02 -0.01 0.01 10 1 0.09 0.19 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.67 -0.16 13 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.11 -0.09 -0.07 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.60 0.30 0.18 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.07 -0.03 -0.05 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 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.67 0.37 -0.63 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 -- 3150.7473 3153.1766 3174.1855 Red. masses -- 1.1077 1.1076 1.0880 Frc consts -- 6.4788 6.4880 6.4588 IR Inten -- 22.0909 15.0165 14.6411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.05 0.08 0.02 0.00 0.00 0.00 8 1 0.01 -0.02 -0.02 0.12 -0.49 -0.50 0.00 0.00 0.00 9 1 0.03 -0.02 0.01 0.52 -0.41 0.21 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.02 -0.01 0.06 0.00 0.00 -0.01 11 6 -0.07 0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.46 0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.63 -0.38 -0.36 -0.03 0.02 0.02 0.01 0.00 0.00 14 1 0.24 0.15 0.08 -0.03 -0.02 -0.01 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.04 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.69 0.34 0.52 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.18 -0.05 -0.30 19 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.06 0.03 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 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 -- 3182.8977 3204.3489 3223.3915 Red. masses -- 1.1075 1.1001 1.0890 Frc consts -- 6.6105 6.6554 6.6667 IR Inten -- 15.7379 13.0221 0.6009 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 -0.02 -0.06 0.06 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 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 0.26 0.24 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.21 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 -0.36 0.79 0.00 0.00 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 0.00 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 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.26 0.13 0.19 0.02 0.01 0.02 17 6 0.00 0.00 0.00 0.05 -0.01 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 -0.49 0.13 0.78 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.23 0.66 -0.71 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 -- 1428.406822461.817302535.67045 X 0.99916 0.04091 -0.00358 Y -0.03969 0.93955 -0.34010 Z -0.01056 0.33995 0.94038 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06064 0.03518 0.03416 Rotational constants (GHZ): 1.26346 0.73309 0.71174 1 imaginary frequencies ignored. Zero-point vibrational energy 449108.2 (Joules/Mol) 107.33943 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.20 88.90 95.33 162.41 184.56 (Kelvin) 192.36 226.85 303.90 328.82 412.79 429.05 466.94 578.27 664.25 731.84 839.79 958.20 1006.75 1043.06 1108.78 1179.07 1200.39 1235.29 1281.64 1328.37 1390.90 1540.65 1552.11 1618.51 1632.59 1694.46 1704.14 1712.08 1741.62 1758.09 1820.10 1878.80 1901.88 2029.53 2108.13 2145.38 2164.77 2175.18 2176.43 2191.25 2209.41 2278.95 2575.11 2595.52 4408.68 4426.31 4493.62 4525.10 4533.22 4536.71 4566.94 4579.47 4610.34 4637.74 Zero-point correction= 0.171056 (Hartree/Particle) Thermal correction to Energy= 0.183341 Thermal correction to Enthalpy= 0.184285 Thermal correction to Gibbs Free Energy= 0.131648 Sum of electronic and zero-point Energies= -611.483786 Sum of electronic and thermal Energies= -611.471502 Sum of electronic and thermal Enthalpies= -611.470557 Sum of electronic and thermal Free Energies= -611.523194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.048 42.985 110.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.568 Vibrational 113.270 37.023 38.914 Vibration 1 0.595 1.978 4.894 Vibration 2 0.597 1.973 4.399 Vibration 3 0.598 1.970 4.262 Vibration 4 0.607 1.939 3.219 Vibration 5 0.611 1.925 2.972 Vibration 6 0.613 1.920 2.892 Vibration 7 0.621 1.894 2.578 Vibration 8 0.643 1.824 2.033 Vibration 9 0.651 1.797 1.890 Vibration 10 0.684 1.698 1.492 Vibration 11 0.691 1.677 1.427 Vibration 12 0.709 1.626 1.287 Vibration 13 0.768 1.466 0.956 Vibration 14 0.819 1.335 0.761 Vibration 15 0.864 1.231 0.637 Vibration 16 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.279298D-60 -60.553932 -139.430582 Total V=0 0.133758D+19 18.126320 41.737395 Vib (Bot) 0.299758D-74 -74.523230 -171.596077 Vib (Bot) 1 0.429866D+01 0.633333 1.458303 Vib (Bot) 2 0.334147D+01 0.523937 1.206410 Vib (Bot) 3 0.311429D+01 0.493359 1.136001 Vib (Bot) 4 0.181328D+01 0.258465 0.595138 Vib (Bot) 5 0.159000D+01 0.201397 0.463734 Vib (Bot) 6 0.152340D+01 0.182814 0.420946 Vib (Bot) 7 0.128311D+01 0.108263 0.249284 Vib (Bot) 8 0.939869D+00 -0.026933 -0.062015 Vib (Bot) 9 0.862361D+00 -0.064311 -0.148082 Vib (Bot) 10 0.667671D+00 -0.175438 -0.403960 Vib (Bot) 11 0.638385D+00 -0.194918 -0.448815 Vib (Bot) 12 0.577652D+00 -0.238334 -0.548784 Vib (Bot) 13 0.442838D+00 -0.353755 -0.814550 Vib (Bot) 14 0.367900D+00 -0.434270 -0.999943 Vib (Bot) 15 0.320626D+00 -0.494002 -1.137481 Vib (Bot) 16 0.260107D+00 -0.584849 -1.346664 Vib (V=0) 0.143557D+05 4.157023 9.571900 Vib (V=0) 1 0.482764D+01 0.683735 1.574358 Vib (V=0) 2 0.387867D+01 0.588683 1.355492 Vib (V=0) 3 0.365417D+01 0.562789 1.295870 Vib (V=0) 4 0.238096D+01 0.376751 0.867502 Vib (V=0) 5 0.216676D+01 0.335811 0.773234 Vib (V=0) 6 0.210336D+01 0.322913 0.743534 Vib (V=0) 7 0.187708D+01 0.273484 0.629720 Vib (V=0) 8 0.156459D+01 0.194401 0.447624 Vib (V=0) 9 0.149683D+01 0.175172 0.403348 Vib (V=0) 10 0.133414D+01 0.125200 0.288284 Vib (V=0) 11 0.131089D+01 0.117565 0.270703 Vib (V=0) 12 0.126399D+01 0.101744 0.234274 Vib (V=0) 13 0.116791D+01 0.067410 0.155217 Vib (V=0) 14 0.112077D+01 0.049515 0.114013 Vib (V=0) 15 0.109397D+01 0.039006 0.089814 Vib (V=0) 16 0.106361D+01 0.026782 0.061668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.106892D+07 6.028947 13.882163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012376 0.000007408 0.000000512 2 6 0.000000482 -0.000004932 0.000002711 3 6 0.000006396 0.000006154 -0.000010419 4 8 -0.000003332 -0.000008931 0.000006573 5 6 -0.000003628 -0.000006091 -0.000004340 6 8 0.000007962 0.000007557 0.000000922 7 6 0.000000799 -0.000002875 0.000001078 8 1 -0.000000211 0.000000851 -0.000000995 9 1 -0.000000071 -0.000000414 0.000001366 10 1 0.000000820 -0.000002005 -0.000001190 11 6 -0.000006007 -0.000004727 0.000000057 12 1 0.000000044 -0.000001919 0.000000749 13 1 0.000002007 -0.000005387 -0.000004322 14 1 0.000001570 -0.000001166 -0.000001271 15 6 0.000003083 0.000001748 0.000003278 16 1 -0.000000205 -0.000001207 0.000001263 17 6 0.000001014 0.000011523 0.000003335 18 1 0.000000740 -0.000001901 0.000000761 19 1 -0.000001282 0.000001327 -0.000000067 20 1 0.000002563 -0.000003718 -0.000003902 21 8 -0.000005229 0.000006488 0.000003518 22 8 0.000004862 0.000002217 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012376 RMS 0.000004295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034009 RMS 0.000006682 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15741 0.00237 0.00250 0.00499 0.00888 Eigenvalues --- 0.01402 0.01709 0.01975 0.02110 0.02446 Eigenvalues --- 0.02645 0.05992 0.06534 0.07191 0.08121 Eigenvalues --- 0.08620 0.08865 0.08866 0.09161 0.10320 Eigenvalues --- 0.10702 0.11389 0.12362 0.13000 0.13204 Eigenvalues --- 0.15760 0.16111 0.18619 0.18808 0.19060 Eigenvalues --- 0.19129 0.19397 0.19800 0.21196 0.22623 Eigenvalues --- 0.23732 0.24852 0.25255 0.28426 0.33901 Eigenvalues --- 0.34205 0.34295 0.34357 0.34517 0.34640 Eigenvalues --- 0.35037 0.35721 0.35854 0.36299 0.36736 Eigenvalues --- 0.37078 0.37532 0.40013 0.41470 0.45542 Eigenvalues --- 0.49799 0.56072 0.61668 0.86938 0.87933 Eigenvectors required to have negative eigenvalues: A30 A28 D6 D15 D5 1 0.38138 0.38017 -0.32142 -0.27871 -0.26298 D16 D8 A32 A27 A31 1 -0.25314 -0.22532 -0.19444 -0.19368 -0.18582 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099306 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83525 -0.00001 0.00000 -0.00003 -0.00003 2.83522 R2 2.71984 0.00000 0.00000 0.00000 0.00000 2.71984 R3 2.06671 0.00000 0.00000 0.00000 0.00000 2.06670 R4 2.80828 0.00000 0.00000 -0.00001 -0.00001 2.80827 R5 2.72219 0.00000 0.00000 0.00001 0.00001 2.72220 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.56230 -0.00001 0.00000 -0.00004 -0.00004 2.56226 R8 2.29355 0.00000 0.00000 0.00000 0.00000 2.29355 R9 2.71632 0.00000 0.00000 0.00000 0.00000 2.71632 R10 2.57002 0.00000 0.00000 0.00006 0.00006 2.57007 R11 2.29039 0.00000 0.00000 -0.00002 -0.00002 2.29037 R12 2.70160 0.00000 0.00000 0.00001 0.00001 2.70160 R13 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R14 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06605 R15 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R16 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R17 2.06487 0.00000 0.00000 0.00002 0.00002 2.06488 R18 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R19 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R20 2.57642 0.00000 0.00000 0.00000 0.00000 2.57642 R21 2.05444 0.00000 0.00000 0.00000 0.00000 2.05443 A1 2.27913 -0.00002 0.00000 -0.00011 -0.00011 2.27903 A2 1.87843 0.00001 0.00000 0.00009 0.00009 1.87852 A3 2.08128 0.00001 0.00000 0.00005 0.00005 2.08134 A4 2.17007 0.00000 0.00000 0.00001 0.00001 2.17008 A5 1.96096 0.00000 0.00000 0.00009 0.00009 1.96105 A6 2.08223 0.00000 0.00000 0.00002 0.00002 2.08225 A7 1.94701 0.00000 0.00000 0.00001 0.00001 1.94702 A8 2.17203 0.00000 0.00000 -0.00003 -0.00003 2.17199 A9 2.16403 0.00000 0.00000 0.00002 0.00002 2.16406 A10 2.00636 0.00000 0.00000 -0.00001 -0.00001 2.00635 A11 2.14498 -0.00002 0.00000 -0.00010 -0.00010 2.14488 A12 2.07475 0.00001 0.00000 0.00007 0.00007 2.07482 A13 2.06344 0.00001 0.00000 0.00003 0.00003 2.06347 A14 2.17698 -0.00003 0.00000 -0.00017 -0.00017 2.17681 A15 1.92283 0.00000 0.00000 -0.00002 -0.00002 1.92281 A16 1.93004 0.00000 0.00000 0.00002 0.00002 1.93005 A17 1.84335 0.00000 0.00000 0.00000 0.00000 1.84334 A18 1.90316 0.00000 0.00000 0.00000 0.00000 1.90316 A19 1.93251 0.00000 0.00000 -0.00001 -0.00001 1.93249 A20 1.93168 0.00000 0.00000 0.00002 0.00002 1.93170 A21 1.83954 0.00000 0.00000 0.00001 0.00001 1.83955 A22 1.93443 0.00000 0.00000 0.00002 0.00002 1.93445 A23 1.95505 0.00000 0.00000 0.00000 0.00000 1.95505 A24 1.91343 0.00000 0.00000 0.00002 0.00002 1.91345 A25 1.90730 0.00000 0.00000 0.00000 0.00000 1.90730 A26 1.91256 0.00000 0.00000 -0.00005 -0.00005 1.91252 A27 2.17490 0.00000 0.00000 0.00000 0.00000 2.17490 A28 1.84920 -0.00001 0.00000 0.00001 0.00001 1.84920 A29 2.25396 0.00000 0.00000 0.00000 0.00000 2.25397 A30 1.82657 0.00000 0.00000 -0.00003 -0.00003 1.82654 A31 2.19036 0.00000 0.00000 0.00001 0.00001 2.19037 A32 2.26548 0.00000 0.00000 0.00002 0.00002 2.26550 D1 0.09713 0.00000 0.00000 0.00011 0.00011 0.09723 D2 -3.03808 0.00001 0.00000 0.00026 0.00026 -3.03782 D3 -2.71815 0.00000 0.00000 -0.00006 -0.00006 -2.71821 D4 0.42983 0.00000 0.00000 0.00009 0.00009 0.42992 D5 -2.10127 0.00000 0.00000 -0.00017 -0.00017 -2.10144 D6 1.14053 -0.00001 0.00000 -0.00028 -0.00028 1.14024 D7 0.68260 0.00000 0.00000 0.00001 0.00001 0.68261 D8 -2.35880 0.00000 0.00000 -0.00010 -0.00010 -2.35890 D9 0.16732 -0.00001 0.00000 -0.00149 -0.00149 0.16583 D10 -2.99007 -0.00001 0.00000 -0.00164 -0.00164 -2.99171 D11 2.91079 0.00000 0.00000 -0.00118 -0.00118 2.90961 D12 -0.24660 -0.00001 0.00000 -0.00133 -0.00133 -0.24793 D13 -2.46068 0.00000 0.00000 0.00041 0.00041 -2.46027 D14 0.64216 0.00000 0.00000 0.00039 0.00039 0.64256 D15 1.10464 0.00000 0.00000 0.00006 0.00006 1.10471 D16 -2.07570 0.00000 0.00000 0.00005 0.00005 -2.07565 D17 3.12525 0.00000 0.00000 -0.00016 -0.00016 3.12509 D18 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D19 -1.06855 0.00000 0.00000 -0.00087 -0.00087 -1.06942 D20 1.03655 0.00000 0.00000 -0.00087 -0.00087 1.03568 D21 3.12702 0.00000 0.00000 -0.00084 -0.00084 3.12618 D22 0.39521 0.00000 0.00000 0.00075 0.00075 0.39597 D23 -2.75273 0.00000 0.00000 0.00060 0.00060 -2.75213 D24 2.59708 0.00000 0.00000 -0.00041 -0.00041 2.59667 D25 -1.61731 0.00000 0.00000 -0.00038 -0.00038 -1.61769 D26 0.52474 0.00000 0.00000 -0.00042 -0.00042 0.52432 D27 0.29532 0.00000 0.00000 0.00003 0.00003 0.29534 D28 -2.80521 0.00000 0.00000 0.00004 0.00004 -2.80517 D29 -2.73993 0.00000 0.00000 -0.00009 -0.00009 -2.74001 D30 0.44273 0.00000 0.00000 -0.00008 -0.00008 0.44266 Item Value Threshold Converged? 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 9 minutes 44.0 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:32:11 2018.