Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261990/Gau-369706.inp" -scrdir="/scratch/webmo-1704971/261990/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 369708. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- C10H10O4 SN2 product Cs (H2O) isomer 2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 C 8 B12 7 A11 6 D10 0 O 13 B13 8 A12 7 D11 0 H 13 B14 8 A13 7 D12 0 H 7 B15 8 A14 9 D13 0 H 6 B16 7 A15 8 D14 0 O 2 B17 1 A16 3 D15 0 C 18 B18 2 A17 3 D16 0 H 19 B19 18 A18 2 D17 0 H 19 B20 18 A19 2 D18 0 H 19 B21 18 A20 2 D19 0 H 3 B22 4 A21 5 D20 0 H 3 B23 4 A22 5 D21 0 Variables: B1 1.19844 B2 1.51948 B3 1.40913 B4 1.35857 B5 1.39919 B6 1.38087 B7 1.40039 B8 1.39601 B9 1.40067 B10 1.08093 B11 1.08315 B12 1.47187 B13 1.21196 B14 1.11058 B15 1.08498 B16 1.08232 B17 1.34632 B18 1.44187 B19 1.08644 B20 1.08927 B21 1.08927 B22 1.09536 B23 1.09536 A1 126.34571 A2 108.62409 A3 118.81355 A4 115.29439 A5 119.63023 A6 120.87397 A7 118.9755 A8 120.18364 A9 121.08955 A10 120.46466 A11 120.00107 A12 125.15858 A13 114.54987 A14 119.4716 A15 121.77071 A16 124.98606 A17 115.64752 A18 105.42779 A19 110.23787 A20 110.23787 A21 111.56814 A22 111.56814 D1 0. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 180. D9 180. D10 180. D11 0. D12 -180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 -60.42302 D19 60.42302 D20 -60.44254 D21 60.44254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1984 estimate D2E/DX2 ! ! R2 R(2,3) 1.5195 estimate D2E/DX2 ! ! R3 R(2,18) 1.3463 estimate D2E/DX2 ! ! R4 R(3,4) 1.4091 estimate D2E/DX2 ! ! R5 R(3,23) 1.0954 estimate D2E/DX2 ! ! R6 R(3,24) 1.0954 estimate D2E/DX2 ! ! R7 R(4,5) 1.3586 estimate D2E/DX2 ! ! R8 R(5,6) 1.3992 estimate D2E/DX2 ! ! R9 R(5,10) 1.4007 estimate D2E/DX2 ! ! R10 R(6,7) 1.3809 estimate D2E/DX2 ! ! R11 R(6,17) 1.0823 estimate D2E/DX2 ! ! R12 R(7,8) 1.4004 estimate D2E/DX2 ! ! R13 R(7,16) 1.085 estimate D2E/DX2 ! ! R14 R(8,9) 1.396 estimate D2E/DX2 ! ! R15 R(8,13) 1.4719 estimate D2E/DX2 ! ! R16 R(9,10) 1.3859 estimate D2E/DX2 ! ! R17 R(9,12) 1.0832 estimate D2E/DX2 ! ! R18 R(10,11) 1.0809 estimate D2E/DX2 ! ! R19 R(13,14) 1.212 estimate D2E/DX2 ! ! R20 R(13,15) 1.1106 estimate D2E/DX2 ! ! R21 R(18,19) 1.4419 estimate D2E/DX2 ! ! R22 R(19,20) 1.0864 estimate D2E/DX2 ! ! R23 R(19,21) 1.0893 estimate D2E/DX2 ! ! R24 R(19,22) 1.0893 estimate D2E/DX2 ! ! A1 A(1,2,3) 126.3457 estimate D2E/DX2 ! ! A2 A(1,2,18) 124.9861 estimate D2E/DX2 ! ! A3 A(3,2,18) 108.6682 estimate D2E/DX2 ! ! A4 A(2,3,4) 108.6241 estimate D2E/DX2 ! ! A5 A(2,3,23) 108.5018 estimate D2E/DX2 ! ! A6 A(2,3,24) 108.5018 estimate D2E/DX2 ! ! A7 A(4,3,23) 111.5681 estimate D2E/DX2 ! ! A8 A(4,3,24) 111.5681 estimate D2E/DX2 ! ! A9 A(23,3,24) 107.9878 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8136 estimate D2E/DX2 ! ! A11 A(4,5,6) 115.2944 estimate D2E/DX2 ! ! A12 A(4,5,10) 124.522 estimate D2E/DX2 ! ! A13 A(6,5,10) 120.1836 estimate D2E/DX2 ! ! A14 A(5,6,7) 119.6302 estimate D2E/DX2 ! ! A15 A(5,6,17) 118.5991 estimate D2E/DX2 ! ! A16 A(7,6,17) 121.7707 estimate D2E/DX2 ! ! A17 A(6,7,8) 120.874 estimate D2E/DX2 ! ! A18 A(6,7,16) 119.6544 estimate D2E/DX2 ! ! A19 A(8,7,16) 119.4716 estimate D2E/DX2 ! ! A20 A(7,8,9) 118.9755 estimate D2E/DX2 ! ! A21 A(7,8,13) 120.0011 estimate D2E/DX2 ! ! A22 A(9,8,13) 121.0234 estimate D2E/DX2 ! ! A23 A(8,9,10) 120.8888 estimate D2E/DX2 ! ! A24 A(8,9,12) 118.6465 estimate D2E/DX2 ! ! A25 A(10,9,12) 120.4647 estimate D2E/DX2 ! ! A26 A(5,10,9) 119.4478 estimate D2E/DX2 ! ! A27 A(5,10,11) 121.0895 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.4626 estimate D2E/DX2 ! ! A29 A(8,13,14) 125.1586 estimate D2E/DX2 ! ! A30 A(8,13,15) 114.5499 estimate D2E/DX2 ! ! A31 A(14,13,15) 120.2915 estimate D2E/DX2 ! ! A32 A(2,18,19) 115.6475 estimate D2E/DX2 ! ! A33 A(18,19,20) 105.4278 estimate D2E/DX2 ! ! A34 A(18,19,21) 110.2379 estimate D2E/DX2 ! ! A35 A(18,19,22) 110.2379 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.7573 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.7573 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.3732 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(1,2,3,23) -121.4555 estimate D2E/DX2 ! ! D3 D(1,2,3,24) 121.4555 estimate D2E/DX2 ! ! D4 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(18,2,3,23) 58.5445 estimate D2E/DX2 ! ! D6 D(18,2,3,24) -58.5445 estimate D2E/DX2 ! ! D7 D(1,2,18,19) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,18,19) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(23,3,4,5) -60.4425 estimate D2E/DX2 ! ! D11 D(24,3,4,5) 60.4425 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,10) 0.0 estimate D2E/DX2 ! ! D14 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,5,6,17) 0.0 estimate D2E/DX2 ! ! D16 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(10,5,6,17) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,10,9) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(6,5,10,9) 0.0 estimate D2E/DX2 ! ! D21 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,16) 180.0 estimate D2E/DX2 ! ! D24 D(17,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(17,6,7,16) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,13) 180.0 estimate D2E/DX2 ! ! D28 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(16,7,8,13) 0.0 estimate D2E/DX2 ! ! D30 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(7,8,9,12) 180.0 estimate D2E/DX2 ! ! D32 D(13,8,9,10) 180.0 estimate D2E/DX2 ! ! D33 D(13,8,9,12) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,13,15) 180.0 estimate D2E/DX2 ! ! D36 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D37 D(9,8,13,15) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,5) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(12,9,10,5) 180.0 estimate D2E/DX2 ! ! D41 D(12,9,10,11) 0.0 estimate D2E/DX2 ! ! D42 D(2,18,19,20) 180.0 estimate D2E/DX2 ! ! D43 D(2,18,19,21) -60.423 estimate D2E/DX2 ! ! D44 D(2,18,19,22) 60.423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.198443 3 6 0 1.223871 0.000000 2.098970 4 8 0 2.377739 0.000000 1.290116 5 6 0 3.597180 0.000000 1.889000 6 6 0 4.691445 0.000000 1.017042 7 6 0 5.973384 0.000000 1.530311 8 6 0 6.193747 0.000000 2.913260 9 6 0 5.094115 0.000000 3.773285 10 6 0 3.800965 0.000000 3.274764 11 1 0 2.966353 0.000000 3.961671 12 1 0 5.270696 0.000000 4.841947 13 6 0 7.568339 0.000000 3.439472 14 8 0 8.574355 0.000000 2.763612 15 1 0 7.638118 0.000000 4.547857 16 1 0 6.822204 0.000000 0.854520 17 1 0 4.504427 0.000000 -0.048994 18 8 0 -1.103031 0.000000 1.970394 19 6 0 -2.359619 0.000000 1.263312 20 1 0 -3.125081 0.000000 2.034293 21 1 0 -2.440614 0.888848 0.638892 22 1 0 -2.440614 -0.888848 0.638892 23 1 0 1.182592 -0.886093 2.741573 24 1 0 1.182592 0.886093 2.741573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198443 0.000000 3 C 2.429719 1.519476 0.000000 4 O 2.705188 2.379505 1.409133 0.000000 5 C 4.063007 3.662864 2.382579 1.358565 0.000000 6 C 4.800420 4.694950 3.632442 2.329765 1.399187 7 C 6.166293 5.982596 4.783435 3.603659 2.403123 8 C 6.844676 6.426749 5.036143 4.146868 2.791284 9 C 6.339376 5.707873 4.216885 3.680330 2.406521 10 C 5.017112 4.331102 2.832650 2.442212 1.400668 11 H 4.949150 4.053971 2.550666 2.735630 2.166543 12 H 7.157142 6.407446 4.888836 4.580907 3.394194 13 C 8.313225 7.893159 6.484537 5.618012 4.263105 14 O 9.008724 8.716038 7.380471 6.369399 5.053436 15 H 8.889536 8.340230 6.865830 6.187445 4.837221 16 H 6.875513 6.830868 5.734979 4.465760 3.386876 17 H 4.504693 4.673966 3.921198 2.513169 2.139840 18 O 2.258125 1.346323 2.330452 3.546623 4.700916 19 C 2.676520 2.360511 3.679637 4.737434 5.989570 20 H 3.728871 3.234931 4.349433 5.552911 6.723831 21 H 2.674852 2.657018 4.043554 4.942739 6.229590 22 H 2.674852 2.657018 4.043554 4.942739 6.229590 23 H 3.114467 2.136571 1.095356 2.078524 2.709664 24 H 3.114467 2.136571 1.095356 2.078524 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.380874 0.000000 8 C 2.419205 1.400395 0.000000 9 C 2.785501 2.409159 1.396007 0.000000 10 C 2.426986 2.786130 2.419936 1.385915 0.000000 11 H 3.412738 3.867008 3.393411 2.136086 1.080934 12 H 3.868517 3.385366 2.138190 1.083152 2.148528 13 C 3.760942 2.487725 1.471870 2.496641 3.770973 14 O 4.257640 2.878555 2.385306 3.623742 4.800680 15 H 4.598863 3.446291 2.181311 2.659307 4.042835 16 H 2.136949 1.084983 2.152526 3.391973 3.871106 17 H 1.082317 2.156859 3.410095 3.867499 3.397385 18 O 5.872378 7.090086 7.357443 6.454071 5.074501 19 C 7.055363 8.337280 8.711050 7.864993 6.480643 20 H 7.882441 9.112413 9.360189 8.401147 7.036255 21 H 7.197174 8.507646 8.973015 8.208935 6.833387 22 H 7.197174 8.507646 8.973015 8.208935 6.833387 23 H 4.008892 5.020359 5.091789 4.141208 2.815196 24 H 4.008892 5.020359 5.091789 4.141208 2.815196 11 12 13 14 15 11 H 0.000000 12 H 2.466756 0.000000 13 C 4.631519 2.691858 0.000000 14 O 5.734547 3.903029 1.211963 0.000000 15 H 4.708398 2.385619 1.110580 2.014961 0.000000 16 H 4.951967 4.278638 2.690481 2.591267 3.782387 17 H 4.295475 4.950603 4.642946 4.947228 5.563368 18 O 4.530460 6.990724 8.794933 9.709840 9.113233 19 C 5.970521 8.427831 10.163662 11.036425 10.523450 20 H 6.389081 8.852796 10.785349 11.722146 11.052804 21 H 6.408292 8.827232 10.431320 11.253179 10.846701 22 H 6.408292 8.827232 10.431320 11.253179 10.846701 23 H 2.335723 4.680740 6.484596 7.444716 6.761778 24 H 2.335723 4.680740 6.484596 7.444716 6.761778 16 17 18 19 20 16 H 0.000000 17 H 2.487655 0.000000 18 O 8.003407 5.959993 0.000000 19 C 9.190919 6.988367 1.441866 0.000000 20 H 10.017003 7.908823 2.023059 1.086436 0.000000 21 H 9.307865 7.035399 2.086163 1.089271 1.790444 22 H 9.307865 7.035399 2.086163 1.089271 1.790444 23 H 6.012600 4.427981 2.569815 3.939248 4.454374 24 H 6.012600 4.427981 2.569815 3.939248 4.454374 21 22 23 24 21 H 0.000000 22 H 1.777696 0.000000 23 H 4.549649 4.189141 0.000000 24 H 4.189141 4.549649 1.772186 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.698967 -2.513234 -0.000000 2 6 0 -1.535727 -2.801570 -0.000000 3 6 0 -0.367198 -1.830309 -0.000000 4 8 0 -0.874680 -0.515731 -0.000000 5 6 0 0.000000 0.523804 0.000000 6 6 0 -0.583073 1.795712 -0.000000 7 6 0 0.223544 2.916508 0.000000 8 6 0 1.618888 2.797671 0.000000 9 6 0 2.189088 1.523424 0.000000 10 6 0 1.394088 0.388199 0.000000 11 1 0 1.860017 -0.587163 0.000000 12 1 0 3.268843 1.437706 0.000000 13 6 0 2.460360 4.005283 0.000000 14 8 0 2.046392 5.144355 0.000000 15 1 0 3.552976 3.806344 0.000000 16 1 0 -0.228176 3.902985 0.000000 17 1 0 -1.662791 1.870668 -0.000000 18 8 0 -1.051832 -4.057927 -0.000000 19 6 0 -2.040469 -5.107486 -0.000000 20 1 0 -1.476300 -6.035955 -0.000000 21 1 0 -2.666035 -5.035871 0.888848 22 1 0 -2.666035 -5.035871 -0.888848 23 1 0 0.246598 -2.024981 -0.886093 24 1 0 0.246598 -2.024981 0.886093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3194821 0.2282096 0.2141042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.3499457993 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.29D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.79D-07 NBFU= 307 130 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12718443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1554 338. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 619. Error on total polarization charges = 0.01599 SCF Done: E(RB3LYP) = -688.198756604 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0038 ********************************************************************** 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') (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (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 -- -19.18647 -19.18371 -19.13577 -19.12864 -10.32273 Alpha occ. eigenvalues -- -10.26670 -10.26273 -10.25619 -10.22882 -10.20009 Alpha occ. eigenvalues -- -10.19507 -10.19193 -10.19025 -10.18880 -1.13079 Alpha occ. eigenvalues -- -1.10082 -1.05955 -1.04594 -0.88186 -0.80584 Alpha occ. eigenvalues -- -0.77327 -0.76652 -0.71840 -0.65190 -0.63994 Alpha occ. eigenvalues -- -0.59467 -0.57808 -0.56179 -0.53832 -0.52331 Alpha occ. eigenvalues -- -0.50957 -0.49862 -0.48673 -0.48162 -0.46355 Alpha occ. eigenvalues -- -0.45323 -0.44426 -0.43163 -0.42617 -0.41370 Alpha occ. eigenvalues -- -0.41107 -0.39045 -0.38914 -0.37770 -0.35528 Alpha occ. eigenvalues -- -0.34538 -0.32654 -0.30706 -0.27969 -0.27400 Alpha occ. eigenvalues -- -0.25202 Alpha virt. eigenvalues -- -0.07401 -0.03442 -0.01319 -0.00039 0.01140 Alpha virt. eigenvalues -- 0.01848 0.01887 0.02390 0.03170 0.03573 Alpha virt. eigenvalues -- 0.04071 0.04240 0.05271 0.05628 0.06237 Alpha virt. eigenvalues -- 0.06759 0.07294 0.07816 0.08035 0.09284 Alpha virt. eigenvalues -- 0.09776 0.10281 0.11294 0.11681 0.12088 Alpha virt. eigenvalues -- 0.12447 0.13208 0.13366 0.13705 0.13748 Alpha virt. eigenvalues -- 0.14553 0.15302 0.15613 0.16307 0.16541 Alpha virt. eigenvalues -- 0.17354 0.17405 0.18105 0.18691 0.19162 Alpha virt. eigenvalues -- 0.19732 0.20232 0.20379 0.20680 0.21161 Alpha virt. eigenvalues -- 0.21849 0.22178 0.22331 0.22473 0.22668 Alpha virt. eigenvalues -- 0.23451 0.23959 0.24561 0.25505 0.25560 Alpha virt. eigenvalues -- 0.26037 0.26545 0.27154 0.27560 0.27702 Alpha virt. eigenvalues -- 0.27986 0.28901 0.29695 0.30589 0.30611 Alpha virt. eigenvalues -- 0.30993 0.31372 0.32157 0.32661 0.33851 Alpha virt. eigenvalues -- 0.34093 0.35104 0.35523 0.36570 0.37909 Alpha virt. eigenvalues -- 0.38501 0.39715 0.40943 0.41935 0.43820 Alpha virt. eigenvalues -- 0.44795 0.45869 0.46024 0.47390 0.47453 Alpha virt. eigenvalues -- 0.48113 0.49728 0.50322 0.50713 0.51143 Alpha virt. eigenvalues -- 0.51681 0.52153 0.52165 0.54441 0.54575 Alpha virt. eigenvalues -- 0.54911 0.55684 0.56472 0.56962 0.58204 Alpha virt. eigenvalues -- 0.58961 0.60352 0.60795 0.60854 0.63134 Alpha virt. eigenvalues -- 0.63242 0.63561 0.63989 0.65183 0.66419 Alpha virt. eigenvalues -- 0.67448 0.67883 0.68260 0.68913 0.69864 Alpha virt. eigenvalues -- 0.70080 0.70964 0.72663 0.73371 0.74566 Alpha virt. eigenvalues -- 0.74841 0.76493 0.76868 0.77339 0.77841 Alpha virt. eigenvalues -- 0.78146 0.78862 0.80291 0.81490 0.82021 Alpha virt. eigenvalues -- 0.83210 0.83553 0.85293 0.86930 0.87215 Alpha virt. eigenvalues -- 0.87739 0.90348 0.90433 0.92083 0.93807 Alpha virt. eigenvalues -- 0.94450 0.95931 0.98065 0.99506 0.99515 Alpha virt. eigenvalues -- 1.01994 1.02548 1.03532 1.05339 1.05751 Alpha virt. eigenvalues -- 1.06639 1.07633 1.08859 1.09446 1.10895 Alpha virt. eigenvalues -- 1.11487 1.12072 1.13283 1.13888 1.14348 Alpha virt. eigenvalues -- 1.15928 1.17905 1.18205 1.19736 1.20332 Alpha virt. eigenvalues -- 1.22414 1.22480 1.23673 1.24764 1.25594 Alpha virt. eigenvalues -- 1.28737 1.28758 1.30807 1.31940 1.32760 Alpha virt. eigenvalues -- 1.33639 1.34153 1.34808 1.37276 1.38365 Alpha virt. eigenvalues -- 1.41435 1.43568 1.43782 1.44506 1.47134 Alpha virt. eigenvalues -- 1.49791 1.51663 1.52751 1.52939 1.54668 Alpha virt. eigenvalues -- 1.54994 1.55723 1.59202 1.60552 1.61331 Alpha virt. eigenvalues -- 1.62374 1.64289 1.66564 1.70665 1.71099 Alpha virt. eigenvalues -- 1.72170 1.73523 1.74807 1.75790 1.77830 Alpha virt. eigenvalues -- 1.77932 1.78725 1.79959 1.84434 1.86381 Alpha virt. eigenvalues -- 1.86626 1.88330 1.92492 1.93923 1.95036 Alpha virt. eigenvalues -- 1.96227 1.98747 2.02274 2.06576 2.06885 Alpha virt. eigenvalues -- 2.07206 2.12090 2.15200 2.15554 2.17846 Alpha virt. eigenvalues -- 2.19122 2.22584 2.26058 2.26571 2.27312 Alpha virt. eigenvalues -- 2.29207 2.32842 2.35352 2.36028 2.37906 Alpha virt. eigenvalues -- 2.40867 2.44917 2.44978 2.48380 2.49022 Alpha virt. eigenvalues -- 2.53454 2.56067 2.56886 2.61145 2.62217 Alpha virt. eigenvalues -- 2.63768 2.64292 2.65319 2.68693 2.70196 Alpha virt. eigenvalues -- 2.72823 2.74019 2.74664 2.74771 2.76284 Alpha virt. eigenvalues -- 2.77303 2.79676 2.80793 2.84821 2.86653 Alpha virt. eigenvalues -- 2.87728 2.88532 2.92943 2.95882 2.98310 Alpha virt. eigenvalues -- 3.00734 3.06686 3.07817 3.09443 3.10070 Alpha virt. eigenvalues -- 3.10499 3.11251 3.13711 3.13765 3.16832 Alpha virt. eigenvalues -- 3.21433 3.21681 3.24357 3.24816 3.27718 Alpha virt. eigenvalues -- 3.28523 3.30599 3.32382 3.33612 3.33985 Alpha virt. eigenvalues -- 3.35162 3.35505 3.36355 3.38243 3.39326 Alpha virt. eigenvalues -- 3.41819 3.42817 3.43142 3.44973 3.46439 Alpha virt. eigenvalues -- 3.48071 3.48826 3.50931 3.52500 3.54756 Alpha virt. eigenvalues -- 3.57271 3.57349 3.58011 3.59924 3.60276 Alpha virt. eigenvalues -- 3.61320 3.62769 3.63954 3.64410 3.68216 Alpha virt. eigenvalues -- 3.69788 3.71710 3.74074 3.76449 3.76878 Alpha virt. eigenvalues -- 3.81549 3.82895 3.87103 3.89094 3.91835 Alpha virt. eigenvalues -- 3.95037 3.95226 3.96525 3.98830 4.03577 Alpha virt. eigenvalues -- 4.05680 4.10559 4.12531 4.15136 4.16483 Alpha virt. eigenvalues -- 4.18007 4.19699 4.24364 4.34389 4.47230 Alpha virt. eigenvalues -- 4.54426 4.67158 4.80077 4.90307 4.97670 Alpha virt. eigenvalues -- 5.01428 5.03090 5.06276 5.22928 5.25856 Alpha virt. eigenvalues -- 5.27679 5.38111 5.51034 5.70551 6.01716 Alpha virt. eigenvalues -- 6.04207 6.07538 6.75754 6.78310 6.85260 Alpha virt. eigenvalues -- 6.86792 6.90999 6.96598 6.98379 6.99819 Alpha virt. eigenvalues -- 7.00399 7.03028 7.09444 7.12586 7.20466 Alpha virt. eigenvalues -- 7.20746 7.24135 7.24254 7.38453 7.46175 Alpha virt. eigenvalues -- 7.49907 7.55351 23.72658 23.95715 23.98803 Alpha virt. eigenvalues -- 23.99721 24.03341 24.05089 24.12721 24.13457 Alpha virt. eigenvalues -- 24.16537 24.19611 49.96830 49.98957 49.99840 Alpha virt. eigenvalues -- 50.05250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.158535 0.449225 -0.051157 0.043550 -0.013671 0.022017 2 C 0.449225 7.193106 -1.976370 -0.398264 0.243198 0.896756 3 C -0.051157 -1.976370 7.681270 0.545376 -0.416473 -1.159128 4 O 0.043550 -0.398264 0.545376 8.473148 0.330595 -0.953031 5 C -0.013671 0.243198 -0.416473 0.330595 8.943948 -0.972749 6 C 0.022017 0.896756 -1.159128 -0.953031 -0.972749 13.340679 7 C -0.000261 -0.011441 0.171554 0.043735 0.222331 -1.569197 8 C -0.000167 -0.037353 -0.165496 -0.012586 -1.187931 0.695625 9 C 0.001359 -0.034439 0.079660 0.018944 -0.650660 -0.901992 10 C -0.007172 -1.124156 0.945967 0.400710 -0.309110 -4.119983 11 H 0.000071 -0.009193 0.002474 -0.007414 -0.123121 -0.006366 12 H 0.000001 -0.000312 0.002294 -0.000391 0.019270 -0.018471 13 C -0.000038 -0.007859 -0.032705 0.006919 -0.281854 0.264972 14 O -0.000000 -0.000033 -0.000053 0.000011 0.013104 0.007752 15 H -0.000000 0.000028 0.000206 -0.000036 0.016061 -0.012071 16 H 0.000001 0.000072 -0.000098 -0.000710 0.019162 -0.052224 17 H -0.000093 -0.001913 -0.000596 0.007984 -0.111874 0.520540 18 O -0.070902 -0.043636 0.146901 -0.002261 0.009538 0.006569 19 C -0.010704 0.093152 -0.252999 -0.002976 0.013217 0.019110 20 H 0.001535 -0.001573 0.019421 0.000000 -0.000268 -0.000022 21 H -0.001930 -0.001238 -0.005774 0.000027 -0.000553 -0.000209 22 H -0.001930 -0.001238 -0.005774 0.000027 -0.000553 -0.000209 23 H -0.002075 -0.041865 0.448450 -0.031129 -0.070179 -0.022350 24 H -0.002075 -0.041865 0.448450 -0.031129 -0.070179 -0.022350 7 8 9 10 11 12 1 O -0.000261 -0.000167 0.001359 -0.007172 0.000071 0.000001 2 C -0.011441 -0.037353 -0.034439 -1.124156 -0.009193 -0.000312 3 C 0.171554 -0.165496 0.079660 0.945967 0.002474 0.002294 4 O 0.043735 -0.012586 0.018944 0.400710 -0.007414 -0.000391 5 C 0.222331 -1.187931 -0.650660 -0.309110 -0.123121 0.019270 6 C -1.569197 0.695625 -0.901992 -4.119983 -0.006366 -0.018471 7 C 7.394639 0.006244 -0.275572 0.067964 -0.007946 0.016851 8 C 0.006244 6.847249 0.564597 -0.589799 0.017149 -0.086427 9 C -0.275572 0.564597 6.031598 1.370398 -0.001769 0.406754 10 C 0.067964 -0.589799 1.370398 9.126155 0.478380 0.012182 11 H -0.007946 0.017149 -0.001769 0.478380 0.534984 -0.005352 12 H 0.016851 -0.086427 0.406754 0.012182 -0.005352 0.539517 13 C 0.118015 -0.460628 -0.387955 -0.021951 0.003783 -0.013862 14 O -0.144500 0.012578 0.047349 0.008579 -0.000003 0.000345 15 H -0.031567 -0.160933 0.103596 0.041667 0.000035 0.007845 16 H 0.455929 -0.072978 0.007524 -0.000571 0.000087 -0.000350 17 H -0.112928 0.036811 0.002028 0.011699 -0.000282 0.000087 18 O -0.000552 -0.000510 -0.000952 0.007245 -0.000054 0.000002 19 C -0.000537 -0.000319 -0.001519 -0.028592 -0.000042 0.000001 20 H 0.000003 0.000002 -0.000003 0.000277 0.000000 0.000000 21 H -0.000005 -0.000006 0.000006 0.000058 -0.000000 0.000000 22 H -0.000005 -0.000006 0.000006 0.000058 -0.000000 0.000000 23 H 0.000107 -0.000973 0.013057 0.055624 -0.001259 0.000043 24 H 0.000107 -0.000973 0.013057 0.055624 -0.001259 0.000043 13 14 15 16 17 18 1 O -0.000038 -0.000000 -0.000000 0.000001 -0.000093 -0.070902 2 C -0.007859 -0.000033 0.000028 0.000072 -0.001913 -0.043636 3 C -0.032705 -0.000053 0.000206 -0.000098 -0.000596 0.146901 4 O 0.006919 0.000011 -0.000036 -0.000710 0.007984 -0.002261 5 C -0.281854 0.013104 0.016061 0.019162 -0.111874 0.009538 6 C 0.264972 0.007752 -0.012071 -0.052224 0.520540 0.006569 7 C 0.118015 -0.144500 -0.031567 0.455929 -0.112928 -0.000552 8 C -0.460628 0.012578 -0.160933 -0.072978 0.036811 -0.000510 9 C -0.387955 0.047349 0.103596 0.007524 0.002028 -0.000952 10 C -0.021951 0.008579 0.041667 -0.000571 0.011699 0.007245 11 H 0.003783 -0.000003 0.000035 0.000087 -0.000282 -0.000054 12 H -0.013862 0.000345 0.007845 -0.000350 0.000087 0.000002 13 C 5.822402 0.352668 0.388904 -0.016814 0.003447 -0.000069 14 O 0.352668 8.256786 -0.070400 0.006541 0.000136 -0.000000 15 H 0.388904 -0.070400 0.610112 0.000150 0.000027 0.000000 16 H -0.016814 0.006541 0.000150 0.534927 -0.005499 0.000000 17 H 0.003447 0.000136 0.000027 -0.005499 0.532842 -0.000004 18 O -0.000069 -0.000000 0.000000 0.000000 -0.000004 8.283814 19 C -0.000033 -0.000000 0.000000 0.000000 0.000005 0.182952 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.041940 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031593 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031593 23 H -0.000364 0.000000 0.000000 -0.000001 0.000099 0.007205 24 H -0.000364 0.000000 0.000000 -0.000001 0.000099 0.007205 19 20 21 22 23 24 1 O -0.010704 0.001535 -0.001930 -0.001930 -0.002075 -0.002075 2 C 0.093152 -0.001573 -0.001238 -0.001238 -0.041865 -0.041865 3 C -0.252999 0.019421 -0.005774 -0.005774 0.448450 0.448450 4 O -0.002976 0.000000 0.000027 0.000027 -0.031129 -0.031129 5 C 0.013217 -0.000268 -0.000553 -0.000553 -0.070179 -0.070179 6 C 0.019110 -0.000022 -0.000209 -0.000209 -0.022350 -0.022350 7 C -0.000537 0.000003 -0.000005 -0.000005 0.000107 0.000107 8 C -0.000319 0.000002 -0.000006 -0.000006 -0.000973 -0.000973 9 C -0.001519 -0.000003 0.000006 0.000006 0.013057 0.013057 10 C -0.028592 0.000277 0.000058 0.000058 0.055624 0.055624 11 H -0.000042 0.000000 -0.000000 -0.000000 -0.001259 -0.001259 12 H 0.000001 0.000000 0.000000 0.000000 0.000043 0.000043 13 C -0.000033 0.000000 -0.000000 -0.000000 -0.000364 -0.000364 14 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H 0.000005 0.000000 0.000000 0.000000 0.000099 0.000099 18 O 0.182952 -0.041940 -0.031593 -0.031593 0.007205 0.007205 19 C 4.867916 0.397710 0.419694 0.419694 -0.000387 -0.000387 20 H 0.397710 0.523197 -0.024610 -0.024610 0.000007 0.000007 21 H 0.419694 -0.024610 0.528407 -0.034111 -0.000064 0.000173 22 H 0.419694 -0.024610 -0.034111 0.528407 0.000173 -0.000064 23 H -0.000387 0.000007 -0.000064 0.000173 0.514155 -0.043584 24 H -0.000387 0.000007 0.000173 -0.000064 -0.043584 0.514155 Mulliken charges: 1 1 O -0.514117 2 C 0.857214 3 C -0.425399 4 O -0.431099 5 C 0.378752 6 C 0.036332 7 C -0.342967 8 C 0.596829 9 C -0.405074 10 C -0.381253 11 H 0.127096 12 H 0.119931 13 C 0.263388 14 O -0.490861 15 H 0.106374 16 H 0.124852 17 H 0.117384 18 O -0.427364 19 C -0.114956 20 H 0.150866 21 H 0.151729 22 H 0.151729 23 H 0.175307 24 H 0.175307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.514117 2 C 0.857214 3 C -0.074785 4 O -0.431099 5 C 0.378752 6 C 0.153717 7 C -0.218114 8 C 0.596829 9 C -0.285143 10 C -0.254157 13 C 0.369762 14 O -0.490861 18 O -0.427364 19 C 0.339368 Electronic spatial extent (au): = 4732.8728 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3118 Y= -7.9101 Z= -0.0000 Tot= 8.2410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7063 YY= -93.6190 ZZ= -81.6979 XY= -7.2095 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3014 YY= -7.6112 ZZ= 4.3098 XY= -7.2095 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1012 YYY= -346.7658 ZZZ= -0.0000 XYY= -110.1987 XXY= -5.5496 XXZ= -0.0000 XZZ= -8.5531 YZZ= -16.4697 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1412.0489 YYYY= -5166.3022 ZZZZ= -98.0023 XXXY= -989.5484 XXXZ= 0.0000 YYYX= -1143.3582 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1018.8396 XXZZ= -254.2948 YYZZ= -779.8034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -319.9371 N-N= 8.153499457993D+02 E-N=-3.239537703547D+03 KE= 6.855786853490D+02 Symmetry A' KE= 6.580777087369D+02 Symmetry A" KE= 2.750097661215D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000294832 0.000000000 -0.008391048 2 6 -0.002759920 -0.000000000 0.014065476 3 6 -0.003630935 -0.000000000 0.002559850 4 8 0.003321223 -0.000000000 -0.001482350 5 6 -0.001302757 0.000000000 0.003450646 6 6 0.003433884 -0.000000000 0.000685383 7 6 -0.002317722 -0.000000000 -0.006902236 8 6 0.004292663 -0.000000000 -0.002356653 9 6 0.005023344 0.000000000 -0.000587228 10 6 -0.003832243 -0.000000000 -0.000015040 11 1 0.000295896 -0.000000000 -0.000193718 12 1 -0.002130608 0.000000000 0.001293243 13 6 -0.012708006 -0.000000000 0.009355528 14 8 0.008486116 0.000000000 -0.005247562 15 1 0.000239543 -0.000000000 -0.001617234 16 1 -0.000610010 -0.000000000 0.001589066 17 1 0.000791546 0.000000000 -0.000293257 18 8 0.005792452 0.000000000 -0.004333307 19 6 -0.002536988 0.000000000 -0.000948027 20 1 0.000130791 -0.000000000 -0.000570470 21 1 -0.000144080 0.000242545 0.000701947 22 1 -0.000144080 -0.000242545 0.000701947 23 1 0.000007530 0.000393433 -0.000732479 24 1 0.000007530 -0.000393433 -0.000732479 ------------------------------------------------------------------- Cartesian Forces: Max 0.014065476 RMS 0.003487607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009970546 RMS 0.001849008 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00508 0.00970 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01815 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02200 0.02216 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06477 0.07577 0.10196 Eigenvalues --- 0.10644 0.11190 0.13865 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22048 0.22970 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30417 0.32539 0.34201 Eigenvalues --- 0.34201 0.34897 0.34897 0.35228 0.35399 Eigenvalues --- 0.35517 0.35616 0.35716 0.35882 0.39331 Eigenvalues --- 0.41887 0.42705 0.44140 0.45533 0.46017 Eigenvalues --- 0.46972 0.48577 0.53239 0.55811 0.99035 Eigenvalues --- 1.05609 RFO step: Lambda=-8.11977831D-04 EMin= 5.08310955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01386690 RMS(Int)= 0.00010685 Iteration 2 RMS(Cart)= 0.00016057 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26473 0.00839 0.00000 0.00794 0.00794 2.27267 R2 2.87139 -0.00124 0.00000 -0.00406 -0.00406 2.86734 R3 2.54418 -0.00509 0.00000 -0.00910 -0.00910 2.53508 R4 2.66287 0.00378 0.00000 0.00854 0.00854 2.67141 R5 2.06992 -0.00075 0.00000 -0.00218 -0.00218 2.06774 R6 2.06992 -0.00075 0.00000 -0.00218 -0.00218 2.06774 R7 2.56732 -0.00067 0.00000 -0.00126 -0.00126 2.56605 R8 2.64408 0.00372 0.00000 0.00806 0.00806 2.65214 R9 2.64688 -0.00216 0.00000 -0.00483 -0.00483 2.64204 R10 2.60947 -0.00231 0.00000 -0.00466 -0.00466 2.60482 R11 2.04528 0.00015 0.00000 0.00043 0.00043 2.04571 R12 2.64636 0.00275 0.00000 0.00612 0.00612 2.65248 R13 2.05032 -0.00147 0.00000 -0.00413 -0.00413 2.04619 R14 2.63807 0.00050 0.00000 0.00113 0.00112 2.63919 R15 2.78143 -0.00283 0.00000 -0.00795 -0.00795 2.77349 R16 2.61900 0.00093 0.00000 0.00188 0.00188 2.62088 R17 2.04686 0.00093 0.00000 0.00260 0.00260 2.04946 R18 2.04267 -0.00035 0.00000 -0.00098 -0.00098 2.04169 R19 2.29028 0.00997 0.00000 0.01006 0.01006 2.30034 R20 2.09869 -0.00160 0.00000 -0.00490 -0.00490 2.09379 R21 2.72473 0.00240 0.00000 0.00610 0.00610 2.73083 R22 2.05307 -0.00050 0.00000 -0.00141 -0.00141 2.05166 R23 2.05842 -0.00019 0.00000 -0.00055 -0.00055 2.05787 R24 2.05842 -0.00019 0.00000 -0.00055 -0.00055 2.05787 A1 2.20515 -0.00094 0.00000 -0.00377 -0.00377 2.20138 A2 2.18142 -0.00028 0.00000 -0.00111 -0.00111 2.18031 A3 1.89662 0.00122 0.00000 0.00487 0.00487 1.90149 A4 1.89585 -0.00030 0.00000 -0.00203 -0.00203 1.89381 A5 1.89371 -0.00005 0.00000 -0.00070 -0.00070 1.89301 A6 1.89371 -0.00005 0.00000 -0.00070 -0.00070 1.89301 A7 1.94723 0.00005 0.00000 -0.00022 -0.00022 1.94701 A8 1.94723 0.00005 0.00000 -0.00022 -0.00022 1.94701 A9 1.88474 0.00029 0.00000 0.00385 0.00385 1.88859 A10 2.07369 -0.00000 0.00000 -0.00001 -0.00001 2.07367 A11 2.01227 0.00033 0.00000 0.00140 0.00140 2.01366 A12 2.17332 -0.00123 0.00000 -0.00481 -0.00481 2.16851 A13 2.09760 0.00090 0.00000 0.00341 0.00342 2.10102 A14 2.08794 0.00079 0.00000 0.00369 0.00370 2.09164 A15 2.06994 0.00045 0.00000 0.00343 0.00343 2.07338 A16 2.12530 -0.00124 0.00000 -0.00712 -0.00713 2.11817 A17 2.10965 -0.00166 0.00000 -0.00707 -0.00706 2.10258 A18 2.08836 0.00171 0.00000 0.00904 0.00903 2.09740 A19 2.08517 -0.00006 0.00000 -0.00197 -0.00197 2.08320 A20 2.07651 0.00045 0.00000 0.00220 0.00219 2.07871 A21 2.09441 0.00506 0.00000 0.01998 0.01998 2.11440 A22 2.11226 -0.00551 0.00000 -0.02218 -0.02218 2.09008 A23 2.10991 0.00088 0.00000 0.00413 0.00412 2.11403 A24 2.07077 0.00193 0.00000 0.01266 0.01266 2.08343 A25 2.10250 -0.00281 0.00000 -0.01678 -0.01678 2.08573 A26 2.08476 -0.00136 0.00000 -0.00636 -0.00636 2.07840 A27 2.11341 0.00072 0.00000 0.00342 0.00343 2.11684 A28 2.08502 0.00064 0.00000 0.00294 0.00294 2.08795 A29 2.18443 0.00034 0.00000 0.00152 0.00152 2.18595 A30 1.99927 0.00019 0.00000 0.00146 0.00146 2.00073 A31 2.09948 -0.00053 0.00000 -0.00298 -0.00298 2.09650 A32 2.01843 0.00325 0.00000 0.01296 0.01296 2.03139 A33 1.84006 0.00023 0.00000 0.00050 0.00050 1.84056 A34 1.92401 -0.00011 0.00000 -0.00019 -0.00019 1.92382 A35 1.92401 -0.00011 0.00000 -0.00019 -0.00019 1.92382 A36 1.93308 -0.00041 0.00000 -0.00353 -0.00353 1.92955 A37 1.93308 -0.00041 0.00000 -0.00353 -0.00353 1.92955 A38 1.90892 0.00077 0.00000 0.00661 0.00661 1.91553 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11980 0.00014 0.00000 0.00190 0.00190 -2.11790 D3 2.11980 -0.00014 0.00000 -0.00190 -0.00190 2.11790 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02179 0.00014 0.00000 0.00190 0.00190 1.02370 D6 -1.02179 -0.00014 0.00000 -0.00190 -0.00190 -1.02370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05492 -0.00022 0.00000 -0.00231 -0.00231 -1.05723 D11 1.05492 0.00022 0.00000 0.00231 0.00231 1.05723 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05458 -0.00041 0.00000 -0.00400 -0.00400 -1.05858 D44 1.05458 0.00041 0.00000 0.00400 0.00400 1.05858 Item Value Threshold Converged? Maximum Force 0.009971 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.069030 0.001800 NO RMS Displacement 0.013879 0.001200 NO Predicted change in Energy=-4.070819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007198 0.000000 0.000493 2 6 0 0.003289 -0.000000 1.203131 3 6 0 1.225896 -0.000000 2.101753 4 8 0 2.381389 0.000000 1.287354 5 6 0 3.601745 0.000000 1.882849 6 6 0 4.698348 0.000000 1.006981 7 6 0 5.980461 0.000000 1.513139 8 6 0 6.198245 0.000000 2.899774 9 6 0 5.098116 -0.000000 3.760129 10 6 0 3.802009 -0.000000 3.266541 11 1 0 2.968586 -0.000000 3.954079 12 1 0 5.261326 -0.000000 4.832307 13 6 0 7.556917 0.000000 3.454797 14 8 0 8.583178 0.000000 2.800141 15 1 0 7.603574 0.000000 4.561800 16 1 0 6.830394 0.000000 0.842273 17 1 0 4.513735 0.000000 -0.059703 18 8 0 -1.099136 -0.000000 1.967524 19 6 0 -2.364588 -0.000000 1.269722 20 1 0 -3.123256 -0.000000 2.046349 21 1 0 -2.452461 0.890684 0.649373 22 1 0 -2.452461 -0.890684 0.649373 23 1 0 1.185329 -0.886396 2.742013 24 1 0 1.185329 0.886396 2.742013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202644 0.000000 3 C 2.429098 1.517330 0.000000 4 O 2.700518 2.379591 1.413651 0.000000 5 C 4.057589 3.662090 2.385912 1.357896 0.000000 6 C 4.797907 4.699155 3.640941 2.333861 1.403454 7 C 6.161816 5.985206 4.790862 3.606148 2.407276 8 C 6.836292 6.423089 5.035980 4.143463 2.788539 9 C 6.328689 5.700483 4.212398 3.673584 2.400689 10 C 5.006762 4.322955 2.827205 2.436256 1.398110 11 H 4.939702 4.044837 2.543242 2.730608 2.165845 12 H 7.138087 6.388887 4.872435 4.567354 3.384304 13 C 8.302438 7.882087 6.473991 5.611052 4.256102 14 O 9.021389 8.727252 7.390355 6.383628 5.065185 15 H 8.860613 8.309332 6.835687 6.163864 4.815747 16 H 6.874925 6.836635 5.744274 4.471213 3.392193 17 H 4.506939 4.683895 3.934689 2.522195 2.145981 18 O 2.256809 1.341506 2.328903 3.546362 4.701643 19 C 2.690039 2.368813 3.685627 4.746009 5.997754 20 H 3.739688 3.238255 4.349504 5.556724 6.726988 21 H 2.695233 2.670332 4.053768 4.956454 6.242450 22 H 2.695233 2.670332 4.053768 4.956454 6.242450 23 H 3.112815 2.133325 1.094201 2.081414 2.713471 24 H 3.112815 2.133325 1.094201 2.081414 2.713471 6 7 8 9 10 6 C 0.000000 7 C 1.378409 0.000000 8 C 2.415027 1.403634 0.000000 9 C 2.782021 2.414021 1.396601 0.000000 10 C 2.430851 2.796440 2.424142 1.386911 0.000000 11 H 3.417230 3.876800 3.397389 2.138343 1.080417 12 H 3.866531 3.396179 2.147673 1.084529 2.140380 13 C 3.763406 2.501050 1.467665 2.477686 3.759624 14 O 4.278706 2.903534 2.387013 3.614863 4.803863 15 H 4.590978 3.453814 2.176530 2.630589 4.016167 16 H 2.138398 1.082796 2.152423 3.393327 3.879200 17 H 1.082542 2.150609 3.405302 3.864275 3.401538 18 O 5.876518 7.094164 7.356687 6.451307 5.070371 19 C 7.067821 8.348599 8.716603 7.867279 6.481836 20 H 7.890359 9.119319 9.360486 8.398094 7.031938 21 H 7.214933 8.523707 8.982891 8.214702 6.838222 22 H 7.214933 8.523707 8.982891 8.214702 6.838222 23 H 4.017130 5.028829 5.093123 4.139101 2.812088 24 H 4.017130 5.028829 5.093123 4.139101 2.812088 11 12 13 14 15 11 H 0.000000 12 H 2.455186 0.000000 13 C 4.615415 2.677176 0.000000 14 O 5.731946 3.894149 1.217286 0.000000 15 H 4.674659 2.357817 1.107986 2.015704 0.000000 16 H 4.959525 4.287463 2.711663 2.627832 3.799038 17 H 4.300922 4.948803 4.648943 4.973839 5.559263 18 O 4.526893 6.975848 8.782894 9.718047 9.081158 19 C 5.970638 8.417041 10.159272 11.054219 10.497716 20 H 6.383570 8.835314 10.772642 11.730677 11.017821 21 H 6.411096 8.820020 10.433186 11.278494 10.827015 22 H 6.411096 8.820020 10.433186 11.278494 10.827015 23 H 2.331267 4.665702 6.472317 7.450989 6.729873 24 H 2.331267 4.665702 6.472317 7.450989 6.729873 16 17 18 19 20 16 H 0.000000 17 H 2.486055 0.000000 18 O 8.008972 5.967744 0.000000 19 C 9.204912 7.005619 1.445094 0.000000 20 H 10.026212 7.922063 2.025654 1.085691 0.000000 21 H 9.327482 7.058611 2.088619 1.088978 1.787408 22 H 9.327482 7.058611 2.088619 1.088978 1.787408 23 H 6.021749 4.439999 2.569885 3.944014 4.453487 24 H 6.021749 4.439999 2.569885 3.944014 4.453487 21 22 23 24 21 H 0.000000 22 H 1.781368 0.000000 23 H 4.557485 4.196746 0.000000 24 H 4.196746 4.557485 1.772791 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.724512 -2.479412 0.000000 2 6 0 -1.561374 -2.785130 0.000000 3 6 0 -0.384586 -1.827288 0.000000 4 8 0 -0.882804 -0.504341 0.000000 5 6 0 0.000000 0.527424 0.000000 6 6 0 -0.572503 1.808800 0.000000 7 6 0 0.239331 2.922773 0.000000 8 6 0 1.636231 2.785454 0.000000 9 6 0 2.192832 1.504560 0.000000 10 6 0 1.389654 0.373885 0.000000 11 1 0 1.845931 -0.605457 0.000000 12 1 0 3.271645 1.393362 0.000000 13 6 0 2.514585 3.961266 0.000000 14 8 0 2.138549 5.119015 0.000000 15 1 0 3.597846 3.728506 0.000000 16 1 0 -0.196665 3.913911 0.000000 17 1 0 -1.651372 1.897901 0.000000 18 8 0 -1.098237 -4.044154 0.000000 19 6 0 -2.091393 -5.093886 0.000000 20 1 0 -1.530111 -6.023234 0.000000 21 1 0 -2.713935 -5.023199 0.890684 22 1 0 -2.713935 -5.023199 -0.890684 23 1 0 0.224982 -2.027299 -0.886396 24 1 0 0.224982 -2.027299 0.886396 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3157959 0.2280998 0.2139936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0010285387 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.31D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.000000 -0.000000 0.005789 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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. Inv3: Mode=1 IEnd= 12730800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1922 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1851 595. Error on total polarization charges = 0.01601 SCF Done: E(RB3LYP) = -688.199269725 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000243908 0.000000000 -0.003076642 2 6 -0.003032799 -0.000000000 0.005336244 3 6 -0.001487423 -0.000000000 0.000772821 4 8 0.001497786 0.000000000 -0.000997453 5 6 -0.001223747 0.000000000 0.001307233 6 6 0.001091261 -0.000000000 0.000231513 7 6 -0.001694899 -0.000000000 -0.001441634 8 6 0.002167279 -0.000000000 0.000134560 9 6 0.002135992 -0.000000000 0.000202731 10 6 -0.001149767 0.000000000 -0.000507872 11 1 0.000215139 -0.000000000 -0.000056164 12 1 -0.000388780 -0.000000000 -0.000010551 13 6 -0.005066374 -0.000000000 0.002600904 14 8 0.003003021 -0.000000000 -0.001667378 15 1 0.000174568 0.000000000 -0.000583055 16 1 0.000115292 0.000000000 0.000261830 17 1 -0.000003561 0.000000000 -0.000021151 18 8 0.002939980 -0.000000000 -0.001896266 19 6 -0.000736511 0.000000000 -0.000832313 20 1 0.000173731 -0.000000000 0.000156003 21 1 0.000228787 0.000054655 0.000272779 22 1 0.000228787 -0.000054655 0.000272779 23 1 0.000284165 0.000027218 -0.000229459 24 1 0.000284165 -0.000027218 -0.000229459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005336244 RMS 0.001356509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486320 RMS 0.000677811 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-04 DEPred=-4.07D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 5.0454D-01 1.5539D-01 Trust test= 1.26D+00 RLast= 5.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00971 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01815 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02200 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06503 0.07525 0.10142 Eigenvalues --- 0.10653 0.11182 0.13853 0.14948 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16334 0.20796 0.22014 0.22060 0.22540 Eigenvalues --- 0.22973 0.24113 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26802 0.30411 0.32341 0.34096 Eigenvalues --- 0.34201 0.34684 0.34897 0.34917 0.35238 Eigenvalues --- 0.35491 0.35713 0.35757 0.35879 0.39458 Eigenvalues --- 0.41858 0.42841 0.43195 0.45464 0.45634 Eigenvalues --- 0.46787 0.48601 0.53161 0.54122 0.93337 Eigenvalues --- 1.03839 RFO step: Lambda=-7.36210278D-05 EMin= 5.08310955D-03 Quartic linear search produced a step of 0.36683. Iteration 1 RMS(Cart)= 0.00552198 RMS(Int)= 0.00001290 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 7.35D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27267 0.00308 0.00291 0.00180 0.00471 2.27738 R2 2.86734 -0.00017 -0.00149 0.00033 -0.00116 2.86618 R3 2.53508 -0.00349 -0.00334 -0.00603 -0.00937 2.52570 R4 2.67141 0.00103 0.00313 0.00083 0.00396 2.67538 R5 2.06774 -0.00017 -0.00080 -0.00007 -0.00087 2.06687 R6 2.06774 -0.00017 -0.00080 -0.00007 -0.00087 2.06687 R7 2.56605 -0.00036 -0.00046 -0.00058 -0.00105 2.56501 R8 2.65214 0.00056 0.00296 -0.00061 0.00235 2.65449 R9 2.64204 -0.00045 -0.00177 0.00001 -0.00176 2.64028 R10 2.60482 -0.00084 -0.00171 -0.00115 -0.00286 2.60196 R11 2.04571 0.00002 0.00016 -0.00004 0.00012 2.04583 R12 2.65248 0.00073 0.00224 0.00047 0.00272 2.65520 R13 2.04619 -0.00007 -0.00152 0.00086 -0.00066 2.04553 R14 2.63919 -0.00043 0.00041 -0.00151 -0.00110 2.63809 R15 2.77349 -0.00162 -0.00291 -0.00404 -0.00695 2.76653 R16 2.62088 0.00107 0.00069 0.00263 0.00332 2.62420 R17 2.04946 -0.00007 0.00095 -0.00098 -0.00002 2.04944 R18 2.04169 -0.00020 -0.00036 -0.00050 -0.00086 2.04083 R19 2.30034 0.00343 0.00369 0.00196 0.00565 2.30599 R20 2.09379 -0.00057 -0.00180 -0.00107 -0.00287 2.09092 R21 2.73083 0.00016 0.00224 -0.00113 0.00111 2.73194 R22 2.05166 -0.00001 -0.00052 0.00035 -0.00017 2.05149 R23 2.05787 -0.00013 -0.00020 -0.00035 -0.00056 2.05731 R24 2.05787 -0.00013 -0.00020 -0.00035 -0.00056 2.05731 A1 2.20138 -0.00045 -0.00138 -0.00142 -0.00280 2.19858 A2 2.18031 0.00008 -0.00041 0.00076 0.00035 2.18067 A3 1.90149 0.00036 0.00179 0.00066 0.00245 1.90394 A4 1.89381 0.00001 -0.00075 0.00014 -0.00061 1.89320 A5 1.89301 0.00018 -0.00026 0.00244 0.00218 1.89519 A6 1.89301 0.00018 -0.00026 0.00244 0.00218 1.89519 A7 1.94701 -0.00023 -0.00008 -0.00308 -0.00317 1.94384 A8 1.94701 -0.00023 -0.00008 -0.00308 -0.00317 1.94384 A9 1.88859 0.00011 0.00141 0.00144 0.00285 1.89144 A10 2.07367 -0.00013 -0.00001 -0.00073 -0.00073 2.07294 A11 2.01366 -0.00074 0.00051 -0.00438 -0.00386 2.00980 A12 2.16851 0.00088 -0.00177 0.00617 0.00440 2.17291 A13 2.10102 -0.00014 0.00125 -0.00179 -0.00054 2.10048 A14 2.09164 0.00034 0.00136 0.00075 0.00211 2.09375 A15 2.07338 -0.00017 0.00126 -0.00181 -0.00055 2.07282 A16 2.11817 -0.00017 -0.00261 0.00106 -0.00156 2.11661 A17 2.10258 0.00002 -0.00259 0.00173 -0.00086 2.10173 A18 2.09740 0.00027 0.00331 0.00006 0.00337 2.10077 A19 2.08320 -0.00029 -0.00072 -0.00179 -0.00252 2.08069 A20 2.07871 -0.00023 0.00081 -0.00184 -0.00104 2.07767 A21 2.11440 0.00159 0.00733 0.00323 0.01056 2.12496 A22 2.09008 -0.00136 -0.00814 -0.00138 -0.00952 2.08056 A23 2.11403 0.00018 0.00151 0.00029 0.00180 2.11582 A24 2.08343 0.00030 0.00464 -0.00079 0.00385 2.08728 A25 2.08573 -0.00048 -0.00616 0.00050 -0.00565 2.08008 A26 2.07840 -0.00018 -0.00233 0.00086 -0.00147 2.07692 A27 2.11684 0.00018 0.00126 0.00032 0.00158 2.11841 A28 2.08795 -0.00001 0.00108 -0.00118 -0.00010 2.08785 A29 2.18595 0.00018 0.00056 0.00072 0.00128 2.18723 A30 2.00073 0.00012 0.00054 0.00081 0.00135 2.00208 A31 2.09650 -0.00030 -0.00109 -0.00153 -0.00263 2.09387 A32 2.03139 -0.00015 0.00475 -0.00435 0.00040 2.03179 A33 1.84056 -0.00028 0.00018 -0.00279 -0.00261 1.83795 A34 1.92382 -0.00031 -0.00007 -0.00242 -0.00249 1.92133 A35 1.92382 -0.00031 -0.00007 -0.00242 -0.00249 1.92133 A36 1.92955 0.00020 -0.00129 0.00243 0.00113 1.93068 A37 1.92955 0.00020 -0.00129 0.00243 0.00113 1.93068 A38 1.91553 0.00045 0.00242 0.00253 0.00495 1.92048 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11790 0.00016 0.00070 0.00220 0.00290 -2.11500 D3 2.11790 -0.00016 -0.00070 -0.00220 -0.00290 2.11500 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.02370 0.00016 0.00070 0.00220 0.00290 1.02660 D6 -1.02370 -0.00016 -0.00070 -0.00220 -0.00290 -1.02660 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05723 0.00009 -0.00085 0.00123 0.00038 -1.05685 D11 1.05723 -0.00009 0.00085 -0.00123 -0.00038 1.05685 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05858 -0.00008 -0.00147 0.00001 -0.00146 -1.06005 D44 1.05858 0.00008 0.00147 -0.00001 0.00146 1.06005 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.017201 0.001800 NO RMS Displacement 0.005522 0.001200 NO Predicted change in Energy=-7.586250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009345 0.000000 0.002544 2 6 0 0.001213 -0.000000 1.207652 3 6 0 1.222702 -0.000000 2.106761 4 8 0 2.379980 0.000000 1.291253 5 6 0 3.599352 0.000000 1.887499 6 6 0 4.694250 0.000000 1.007513 7 6 0 5.977548 0.000000 1.506500 8 6 0 6.201526 0.000000 2.893605 9 6 0 5.104669 -0.000000 3.757183 10 6 0 3.804438 -0.000000 3.269543 11 1 0 2.974923 -0.000000 3.961081 12 1 0 5.267245 -0.000000 4.829445 13 6 0 7.553303 0.000000 3.455702 14 8 0 8.586999 0.000000 2.807207 15 1 0 7.594472 0.000000 4.561404 16 1 0 6.826007 0.000000 0.834335 17 1 0 4.505787 0.000000 -0.058562 18 8 0 -1.099523 -0.000000 1.965763 19 6 0 -2.363570 -0.000000 1.264212 20 1 0 -3.122278 -0.000000 2.040673 21 1 0 -2.447900 0.891990 0.645766 22 1 0 -2.447900 -0.891990 0.645766 23 1 0 1.185287 -0.886935 2.745678 24 1 0 1.185287 0.886935 2.745678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205135 0.000000 3 C 2.428985 1.516718 0.000000 4 O 2.698273 2.380235 1.415749 0.000000 5 C 4.054776 3.661802 2.386742 1.357342 0.000000 6 C 4.791481 4.697302 3.641426 2.331599 1.404698 7 C 6.154781 5.983802 4.792585 3.604002 2.408522 8 C 6.833838 6.425443 5.040616 4.143881 2.789903 9 C 6.329269 5.704855 4.218241 3.674880 2.400354 10 C 5.007596 4.326190 2.831505 2.437769 1.397178 11 H 4.946177 4.052693 2.551231 2.735314 2.165561 12 H 7.137541 6.391281 4.875585 4.566739 3.381851 13 C 8.296722 7.879580 6.472723 5.607862 4.253585 14 O 9.024538 8.733516 7.397533 6.389461 5.071734 15 H 8.849709 8.300917 6.828230 6.155064 4.807364 16 H 6.867223 6.834996 5.745963 4.469444 3.394180 17 H 4.496857 4.679154 3.932845 2.518145 2.146807 18 O 2.254733 1.336545 2.326502 3.544278 4.699527 19 C 2.687477 2.365459 3.683916 4.743627 5.995409 20 H 3.736447 3.232665 4.345483 5.553060 6.723375 21 H 2.692106 2.666368 4.050120 4.951840 6.237532 22 H 2.692106 2.666368 4.050120 4.951840 6.237532 23 H 3.113563 2.134059 1.093741 2.080697 2.711242 24 H 3.113563 2.134059 1.093741 2.080697 2.711242 6 7 8 9 10 6 C 0.000000 7 C 1.376896 0.000000 8 C 2.414379 1.405072 0.000000 9 C 2.780132 2.414020 1.396017 0.000000 10 C 2.430750 2.798344 2.426388 1.388666 0.000000 11 H 3.417550 3.878237 3.398598 2.139484 1.079963 12 H 3.864646 3.398013 2.149502 1.084517 2.138480 13 C 3.764016 2.506470 1.463986 2.467124 3.753484 14 O 4.288636 2.915660 2.387037 3.609582 4.804856 15 H 4.587094 3.456426 2.172982 2.616465 4.004155 16 H 2.138780 1.082446 2.151877 3.392057 3.880737 17 H 1.082606 2.148372 3.404530 3.862457 3.401202 18 O 5.872482 7.091957 7.359769 6.457645 5.074316 19 C 7.062486 8.344636 8.718703 7.873341 6.485806 20 H 7.884511 9.115491 9.362735 8.404110 7.034879 21 H 7.206720 8.516143 8.981147 8.216925 6.838975 22 H 7.206720 8.516143 8.981147 8.216925 6.838975 23 H 4.015058 5.028716 5.096194 4.143833 2.814435 24 H 4.015058 5.028716 5.096194 4.143833 2.814435 11 12 13 14 15 11 H 0.000000 12 H 2.451284 0.000000 13 C 4.606188 2.667064 0.000000 14 O 5.729470 3.887186 1.220276 0.000000 15 H 4.658392 2.342612 1.106468 2.015519 0.000000 16 H 4.960584 4.288432 2.720391 2.644489 3.805468 17 H 4.301288 4.946963 4.651603 4.986876 5.557343 18 O 4.536784 6.981147 8.780166 9.723001 9.073197 19 C 5.981021 8.422602 10.156131 11.058743 10.489713 20 H 6.392482 8.840890 10.768952 11.734340 11.009215 21 H 6.418253 8.821693 10.426670 11.279915 10.815595 22 H 6.418253 8.821693 10.426670 11.279915 10.815595 23 H 2.338088 4.668096 6.468572 7.454917 6.720206 24 H 2.338088 4.668096 6.468572 7.454917 6.720206 16 17 18 19 20 16 H 0.000000 17 H 2.486099 0.000000 18 O 8.005883 5.959647 0.000000 19 C 9.199626 6.995555 1.445679 0.000000 20 H 10.021159 7.911647 2.024141 1.085601 0.000000 21 H 9.318613 7.045955 2.087141 1.088684 1.787791 22 H 9.318613 7.045955 2.087141 1.088684 1.787791 23 H 6.021430 4.435779 2.572018 3.946616 4.454076 24 H 6.021430 4.435779 2.572018 3.946616 4.454076 21 22 23 24 21 H 0.000000 22 H 1.783980 0.000000 23 H 4.557878 4.196391 0.000000 24 H 4.196391 4.557878 1.773870 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707115 -2.494658 0.000000 2 6 0 -1.540733 -2.797815 0.000000 3 6 0 -0.369743 -1.833857 0.000000 4 8 0 -0.876840 -0.512041 -0.000000 5 6 0 0.000000 0.524072 -0.000000 6 6 0 -0.584894 1.801208 -0.000000 7 6 0 0.213315 2.923129 -0.000000 8 6 0 1.613018 2.800414 -0.000000 9 6 0 2.181523 1.525399 0.000000 10 6 0 1.390167 0.384282 0.000000 11 1 0 1.857380 -0.589388 0.000000 12 1 0 3.260935 1.420296 0.000000 13 6 0 2.489190 3.973263 -0.000000 14 8 0 2.113736 5.134344 -0.000000 15 1 0 3.571276 3.742261 -0.000000 16 1 0 -0.230475 3.910418 -0.000000 17 1 0 -1.664650 1.879697 -0.000000 18 8 0 -1.075429 -4.050751 0.000000 19 6 0 -2.065310 -5.104375 0.000000 20 1 0 -1.498414 -6.030203 0.000000 21 1 0 -2.685567 -5.034604 0.891990 22 1 0 -2.685567 -5.034604 -0.891990 23 1 0 0.240531 -2.026678 -0.886935 24 1 0 0.240531 -2.026678 0.886935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3206058 0.2280486 0.2139697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0196196167 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.24D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 -0.000000 -0.003107 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12743163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1736 1490. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1418 737. Error on total polarization charges = 0.01600 SCF Done: E(RB3LYP) = -688.199348386 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000227689 -0.000000000 -0.000258830 2 6 -0.000873168 0.000000000 0.000791764 3 6 0.000039869 -0.000000000 0.000063883 4 8 0.000505929 -0.000000000 -0.000174599 5 6 -0.000559261 0.000000000 0.000141610 6 6 0.000566538 0.000000000 -0.000087495 7 6 -0.000319765 -0.000000000 0.000123434 8 6 0.000244043 0.000000000 0.000495061 9 6 -0.000322457 0.000000000 0.000039900 10 6 0.000026098 0.000000000 -0.000362237 11 1 -0.000074740 -0.000000000 0.000120076 12 1 0.000112744 -0.000000000 -0.000111622 13 6 -0.000077524 0.000000000 -0.000399334 14 8 0.000002723 -0.000000000 0.000059243 15 1 0.000056357 -0.000000000 0.000054980 16 1 0.000123748 0.000000000 -0.000159968 17 1 -0.000125020 -0.000000000 0.000035271 18 8 0.000868129 0.000000000 -0.000331446 19 6 -0.000515592 -0.000000000 -0.000083149 20 1 -0.000040478 0.000000000 0.000008922 21 1 0.000025808 -0.000084672 -0.000015275 22 1 0.000025808 0.000084672 -0.000015275 23 1 0.000041260 -0.000032358 0.000032543 24 1 0.000041260 0.000032358 0.000032543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873168 RMS 0.000251694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550126 RMS 0.000134579 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.87D-05 DEPred=-7.59D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0676D-02 Trust test= 1.04D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00508 0.00973 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01814 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02200 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06511 0.07503 0.10225 Eigenvalues --- 0.10682 0.11112 0.13850 0.15027 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16060 Eigenvalues --- 0.16403 0.20295 0.22018 0.22091 0.22486 Eigenvalues --- 0.22989 0.24172 0.25000 0.25000 0.25000 Eigenvalues --- 0.26266 0.26794 0.30517 0.32253 0.33846 Eigenvalues --- 0.34201 0.34360 0.34897 0.34926 0.35237 Eigenvalues --- 0.35511 0.35714 0.35794 0.35932 0.39222 Eigenvalues --- 0.41684 0.42367 0.42952 0.45309 0.45554 Eigenvalues --- 0.46844 0.48554 0.52651 0.53834 0.93800 Eigenvalues --- 1.03547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.27541463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03094 -0.03094 Iteration 1 RMS(Cart)= 0.00158257 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.72D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27738 0.00026 0.00015 0.00034 0.00048 2.27786 R2 2.86618 0.00017 -0.00004 0.00053 0.00050 2.86668 R3 2.52570 -0.00055 -0.00029 -0.00110 -0.00139 2.52431 R4 2.67538 0.00026 0.00012 0.00068 0.00080 2.67618 R5 2.06687 0.00004 -0.00003 0.00011 0.00008 2.06695 R6 2.06687 0.00004 -0.00003 0.00011 0.00008 2.06695 R7 2.56501 -0.00033 -0.00003 -0.00065 -0.00068 2.56432 R8 2.65449 0.00019 0.00007 0.00050 0.00058 2.65507 R9 2.64028 -0.00016 -0.00005 -0.00041 -0.00046 2.63982 R10 2.60196 -0.00019 -0.00009 -0.00046 -0.00055 2.60141 R11 2.04583 -0.00001 0.00000 -0.00003 -0.00003 2.04580 R12 2.65520 0.00006 0.00008 0.00019 0.00027 2.65547 R13 2.04553 0.00020 -0.00002 0.00052 0.00050 2.04603 R14 2.63809 0.00010 -0.00003 0.00024 0.00020 2.63829 R15 2.76653 -0.00013 -0.00022 -0.00045 -0.00066 2.76587 R16 2.62420 0.00006 0.00010 0.00016 0.00026 2.62446 R17 2.04944 -0.00009 -0.00000 -0.00024 -0.00024 2.04920 R18 2.04083 0.00013 -0.00003 0.00037 0.00034 2.04118 R19 2.30599 -0.00003 0.00017 0.00008 0.00025 2.30624 R20 2.09092 0.00006 -0.00009 0.00013 0.00004 2.09096 R21 2.73194 0.00049 0.00003 0.00134 0.00137 2.73331 R22 2.05149 0.00003 -0.00001 0.00008 0.00008 2.05157 R23 2.05731 -0.00006 -0.00002 -0.00019 -0.00020 2.05711 R24 2.05731 -0.00006 -0.00002 -0.00019 -0.00020 2.05711 A1 2.19858 -0.00038 -0.00009 -0.00157 -0.00166 2.19692 A2 2.18067 0.00014 0.00001 0.00055 0.00056 2.18123 A3 1.90394 0.00024 0.00008 0.00102 0.00110 1.90504 A4 1.89320 0.00009 -0.00002 0.00043 0.00041 1.89362 A5 1.89519 0.00001 0.00007 0.00024 0.00031 1.89550 A6 1.89519 0.00001 0.00007 0.00024 0.00031 1.89550 A7 1.94384 -0.00006 -0.00010 -0.00039 -0.00049 1.94335 A8 1.94384 -0.00006 -0.00010 -0.00039 -0.00049 1.94335 A9 1.89144 -0.00001 0.00009 -0.00010 -0.00001 1.89143 A10 2.07294 -0.00041 -0.00002 -0.00167 -0.00169 2.07125 A11 2.00980 0.00009 -0.00012 0.00039 0.00027 2.01007 A12 2.17291 -0.00003 0.00014 -0.00017 -0.00003 2.17288 A13 2.10048 -0.00006 -0.00002 -0.00022 -0.00024 2.10024 A14 2.09375 0.00003 0.00007 0.00012 0.00018 2.09393 A15 2.07282 -0.00015 -0.00002 -0.00084 -0.00086 2.07197 A16 2.11661 0.00012 -0.00005 0.00073 0.00068 2.11729 A17 2.10173 0.00008 -0.00003 0.00028 0.00025 2.10198 A18 2.10077 -0.00009 0.00010 -0.00039 -0.00029 2.10048 A19 2.08069 0.00001 -0.00008 0.00011 0.00003 2.08072 A20 2.07767 -0.00013 -0.00003 -0.00049 -0.00052 2.07715 A21 2.12496 -0.00028 0.00033 -0.00094 -0.00062 2.12434 A22 2.08056 0.00041 -0.00029 0.00143 0.00113 2.08170 A23 2.11582 0.00004 0.00006 0.00023 0.00029 2.11611 A24 2.08728 -0.00015 0.00012 -0.00079 -0.00067 2.08661 A25 2.08008 0.00011 -0.00017 0.00056 0.00039 2.08046 A26 2.07692 0.00003 -0.00005 0.00008 0.00004 2.07696 A27 2.11841 0.00003 0.00005 0.00025 0.00030 2.11871 A28 2.08785 -0.00006 -0.00000 -0.00033 -0.00033 2.08752 A29 2.18723 0.00004 0.00004 0.00022 0.00026 2.18749 A30 2.00208 0.00003 0.00004 0.00027 0.00032 2.00240 A31 2.09387 -0.00008 -0.00008 -0.00049 -0.00057 2.09330 A32 2.03179 0.00029 0.00001 0.00133 0.00134 2.03314 A33 1.83795 0.00007 -0.00008 0.00055 0.00047 1.83842 A34 1.92133 -0.00001 -0.00008 -0.00016 -0.00024 1.92109 A35 1.92133 -0.00001 -0.00008 -0.00016 -0.00024 1.92109 A36 1.93068 0.00002 0.00003 0.00021 0.00025 1.93093 A37 1.93068 0.00002 0.00003 0.00021 0.00025 1.93093 A38 1.92048 -0.00007 0.00015 -0.00061 -0.00046 1.92002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11500 0.00000 0.00009 0.00008 0.00017 -2.11483 D3 2.11500 -0.00000 -0.00009 -0.00008 -0.00017 2.11483 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 1.02660 0.00000 0.00009 0.00008 0.00017 1.02676 D6 -1.02660 -0.00000 -0.00009 -0.00008 -0.00017 -1.02676 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -1.05685 0.00004 0.00001 0.00033 0.00034 -1.05651 D11 1.05685 -0.00004 -0.00001 -0.00033 -0.00034 1.05651 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D43 -1.06005 0.00005 -0.00005 0.00049 0.00044 -1.05960 D44 1.06005 -0.00005 0.00005 -0.00049 -0.00044 1.05960 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.004607 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-3.137740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009738 -0.000000 0.002526 2 6 0 0.001124 0.000000 1.207885 3 6 0 1.223960 0.000000 2.105606 4 8 0 2.380890 -0.000000 1.288869 5 6 0 3.599435 -0.000000 1.885985 6 6 0 4.695550 -0.000000 1.007029 7 6 0 5.978112 -0.000000 1.507109 8 6 0 6.201169 -0.000000 2.894509 9 6 0 5.103195 0.000000 3.756839 10 6 0 3.803279 0.000000 3.267966 11 1 0 2.973225 0.000000 3.959142 12 1 0 5.265190 0.000000 4.829061 13 6 0 7.552588 -0.000000 3.456557 14 8 0 8.586603 -0.000000 2.808320 15 1 0 7.594037 -0.000000 4.562269 16 1 0 6.827213 -0.000000 0.835327 17 1 0 4.507363 -0.000000 -0.059079 18 8 0 -1.098882 0.000000 1.965759 19 6 0 -2.364622 0.000000 1.265763 20 1 0 -3.122553 0.000000 2.043040 21 1 0 -2.449452 0.891758 0.647242 22 1 0 -2.449452 -0.891758 0.647242 23 1 0 1.187725 -0.886967 2.744619 24 1 0 1.187725 0.886967 2.744619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205390 0.000000 3 C 2.428432 1.516981 0.000000 4 O 2.697599 2.381144 1.416173 0.000000 5 C 4.053807 3.661648 2.385606 1.356982 0.000000 6 C 4.792271 4.698721 3.641265 2.331756 1.405003 7 C 6.155101 5.984474 4.791677 3.603837 2.408662 8 C 6.833549 6.425361 5.039344 4.143986 2.790366 9 C 6.327573 5.703359 4.216045 3.674483 2.400289 10 C 5.005402 4.324386 2.829128 2.437215 1.396933 11 H 4.943386 4.050037 2.548632 2.735182 2.165668 12 H 7.135490 6.389312 4.873269 4.566415 3.381779 13 C 8.296078 7.879158 6.471214 5.607614 4.253717 14 O 9.024139 8.733375 7.396102 6.389022 5.071739 15 H 8.849455 8.300857 6.827377 6.155652 4.808257 16 H 6.868152 6.836248 5.745437 4.469394 3.394470 17 H 4.498047 4.680960 3.932760 2.517708 2.146534 18 O 2.254623 1.335809 2.327048 3.544996 4.698995 19 C 2.689489 2.366453 3.685546 4.745568 5.996220 20 H 3.738308 3.233395 4.346963 5.554877 6.723823 21 H 2.694161 2.667372 4.051667 4.953697 6.238489 22 H 2.694161 2.667372 4.051667 4.953697 6.238489 23 H 3.113429 2.134545 1.093783 2.080760 2.709301 24 H 3.113429 2.134545 1.093783 2.080760 2.709301 6 7 8 9 10 6 C 0.000000 7 C 1.376606 0.000000 8 C 2.414429 1.405216 0.000000 9 C 2.779861 2.413869 1.396124 0.000000 10 C 2.430635 2.798306 2.426798 1.388805 0.000000 11 H 3.417803 3.878378 3.398981 2.139556 1.080145 12 H 3.864248 3.397591 2.149081 1.084390 2.138738 13 C 3.763356 2.505857 1.463636 2.467731 3.754049 14 O 4.287766 2.915025 2.386990 3.610238 4.805358 15 H 4.587042 3.456185 2.172902 2.617826 4.005630 16 H 2.138566 1.082711 2.152245 3.392266 3.880968 17 H 1.082590 2.148499 3.404800 3.862156 3.400730 18 O 5.873211 7.091841 7.358895 6.455519 5.072172 19 C 7.064911 8.346224 8.719265 7.872341 6.484737 20 H 7.886448 9.116432 9.362521 8.402383 7.033320 21 H 7.209420 8.518124 8.982132 8.216283 6.838133 22 H 7.209420 8.518124 8.982132 8.216283 6.838133 23 H 4.013822 5.026525 5.093506 4.140315 2.811001 24 H 4.013822 5.026525 5.093506 4.140315 2.811001 11 12 13 14 15 11 H 0.000000 12 H 2.451502 0.000000 13 C 4.606860 2.667575 0.000000 14 O 5.730131 3.887824 1.220408 0.000000 15 H 4.660007 2.344080 1.106489 2.015322 0.000000 16 H 4.960992 4.288336 2.719745 2.643512 3.805012 17 H 4.301126 4.946535 4.651138 4.986198 5.557375 18 O 4.533832 6.978532 8.778976 9.722064 9.072415 19 C 5.978871 8.420874 10.156309 11.059331 10.490083 20 H 6.389832 8.838333 10.768317 11.734137 11.008716 21 H 6.416333 8.820348 10.427285 11.280957 10.816392 22 H 6.416333 8.820348 10.427285 11.280957 10.816392 23 H 2.334478 4.664475 6.465683 7.452125 6.717991 24 H 2.334478 4.664475 6.465683 7.452125 6.717991 16 17 18 19 20 16 H 0.000000 17 H 2.486295 0.000000 18 O 8.006301 5.960701 0.000000 19 C 9.201907 6.998527 1.446406 0.000000 20 H 10.022794 7.914198 2.025146 1.085642 0.000000 21 H 9.321325 7.049213 2.087524 1.088576 1.787890 22 H 9.321325 7.049213 2.087524 1.088576 1.787890 23 H 6.019629 4.434798 2.573306 3.948783 4.456166 24 H 6.019629 4.434798 2.573306 3.948783 4.456166 21 22 23 24 21 H 0.000000 22 H 1.783516 0.000000 23 H 4.559814 4.198579 0.000000 24 H 4.198579 4.559814 1.773934 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.713199 -2.487492 0.000000 2 6 0 -1.547461 -2.794121 0.000000 3 6 0 -0.375054 -1.831472 0.000000 4 8 0 -0.880090 -0.508413 0.000000 5 6 0 0.000000 0.524468 -0.000000 6 6 0 -0.580370 1.804000 0.000000 7 6 0 0.221544 2.922919 -0.000000 8 6 0 1.620990 2.795708 -0.000000 9 6 0 2.184791 1.518488 -0.000000 10 6 0 1.389441 0.379981 -0.000000 11 1 0 1.853711 -0.595297 -0.000000 12 1 0 3.263751 1.410108 -0.000000 13 6 0 2.499984 3.966007 -0.000000 14 8 0 2.127790 5.128276 -0.000000 15 1 0 3.581562 3.732543 -0.000000 16 1 0 -0.219222 3.911852 -0.000000 17 1 0 -1.659888 1.885490 0.000000 18 8 0 -1.085371 -4.047460 0.000000 19 6 0 -2.076819 -5.100608 0.000000 20 1 0 -1.511278 -6.027313 0.000000 21 1 0 -2.697095 -5.029738 0.891758 22 1 0 -2.697095 -5.029738 -0.891758 23 1 0 0.235117 -2.024713 -0.886967 24 1 0 0.235117 -2.024713 0.886967 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3200050 0.2280704 0.2139863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0238248612 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.22D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001296 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12743163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1372 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 1574 1127. Error on total polarization charges = 0.01601 SCF Done: E(RB3LYP) = -688.199351754 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000066079 0.000000000 -0.000058281 2 6 -0.000373305 -0.000000000 0.000188021 3 6 -0.000059498 -0.000000000 0.000026463 4 8 0.000090123 -0.000000000 -0.000044974 5 6 -0.000180777 -0.000000000 -0.000014843 6 6 0.000176910 -0.000000000 -0.000054878 7 6 -0.000030623 0.000000000 0.000019315 8 6 -0.000041695 0.000000000 0.000235381 9 6 -0.000160861 -0.000000000 -0.000028370 10 6 0.000119247 0.000000000 -0.000031835 11 1 0.000048865 0.000000000 0.000026791 12 1 0.000060669 -0.000000000 -0.000012634 13 6 0.000179254 0.000000000 -0.000214116 14 8 -0.000143432 -0.000000000 0.000068095 15 1 0.000009712 -0.000000000 0.000050859 16 1 0.000001629 0.000000000 -0.000030560 17 1 -0.000052121 0.000000000 0.000003267 18 8 0.000315422 -0.000000000 -0.000053674 19 6 -0.000169870 -0.000000000 -0.000081223 20 1 0.000063381 0.000000000 0.000026406 21 1 0.000034959 -0.000005626 -0.000009007 22 1 0.000034959 0.000005626 -0.000009007 23 1 0.000005487 -0.000000578 -0.000000598 24 1 0.000005487 0.000000578 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373305 RMS 0.000093258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304080 RMS 0.000054709 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.37D-06 DEPred=-3.14D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-03 DXNew= 5.0454D-01 1.4540D-02 Trust test= 1.07D+00 RLast= 4.85D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00508 0.00974 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01814 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02200 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06508 0.07475 0.10159 Eigenvalues --- 0.10679 0.11116 0.13852 0.14253 0.15410 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16069 Eigenvalues --- 0.16212 0.20646 0.21624 0.22019 0.22253 Eigenvalues --- 0.22858 0.23031 0.24218 0.25000 0.25000 Eigenvalues --- 0.25732 0.29923 0.30817 0.32292 0.32875 Eigenvalues --- 0.34201 0.34277 0.34897 0.34933 0.35249 Eigenvalues --- 0.35482 0.35684 0.35732 0.36298 0.37913 Eigenvalues --- 0.41491 0.42470 0.42995 0.45221 0.46146 Eigenvalues --- 0.46903 0.48423 0.51621 0.55184 0.94713 Eigenvalues --- 1.03061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.26715527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32433 -0.32300 -0.00133 Iteration 1 RMS(Cart)= 0.00140690 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27786 0.00006 0.00016 0.00003 0.00019 2.27805 R2 2.86668 0.00002 0.00016 -0.00002 0.00014 2.86682 R3 2.52431 -0.00030 -0.00046 -0.00044 -0.00090 2.52341 R4 2.67618 0.00008 0.00027 0.00012 0.00038 2.67656 R5 2.06695 -0.00000 0.00002 -0.00003 -0.00000 2.06695 R6 2.06695 -0.00000 0.00002 -0.00003 -0.00000 2.06695 R7 2.56432 -0.00000 -0.00022 0.00010 -0.00012 2.56420 R8 2.65507 0.00006 0.00019 0.00013 0.00032 2.65539 R9 2.63982 0.00007 -0.00015 0.00023 0.00007 2.63990 R10 2.60141 -0.00004 -0.00018 -0.00004 -0.00022 2.60119 R11 2.04580 0.00001 -0.00001 0.00003 0.00002 2.04581 R12 2.65547 0.00004 0.00009 0.00008 0.00018 2.65565 R13 2.04603 0.00002 0.00016 -0.00005 0.00012 2.04614 R14 2.63829 -0.00003 0.00006 -0.00011 -0.00005 2.63824 R15 2.76587 0.00001 -0.00022 0.00010 -0.00013 2.76575 R16 2.62446 -0.00004 0.00009 -0.00015 -0.00006 2.62440 R17 2.04920 -0.00000 -0.00008 0.00005 -0.00003 2.04917 R18 2.04118 -0.00002 0.00011 -0.00013 -0.00001 2.04116 R19 2.30624 -0.00016 0.00009 -0.00018 -0.00009 2.30615 R20 2.09096 0.00005 0.00001 0.00016 0.00016 2.09113 R21 2.73331 0.00007 0.00045 0.00002 0.00047 2.73378 R22 2.05157 -0.00003 0.00003 -0.00011 -0.00008 2.05148 R23 2.05711 -0.00000 -0.00007 0.00003 -0.00004 2.05707 R24 2.05711 -0.00000 -0.00007 0.00003 -0.00004 2.05707 A1 2.19692 -0.00009 -0.00054 -0.00015 -0.00070 2.19622 A2 2.18123 0.00006 0.00018 0.00019 0.00038 2.18161 A3 1.90504 0.00002 0.00036 -0.00004 0.00032 1.90536 A4 1.89362 -0.00004 0.00013 -0.00033 -0.00020 1.89342 A5 1.89550 0.00002 0.00010 0.00003 0.00013 1.89563 A6 1.89550 0.00002 0.00010 0.00003 0.00013 1.89563 A7 1.94335 0.00001 -0.00016 0.00010 -0.00006 1.94329 A8 1.94335 0.00001 -0.00016 0.00010 -0.00006 1.94329 A9 1.89143 -0.00000 0.00000 0.00008 0.00008 1.89151 A10 2.07125 0.00012 -0.00055 0.00085 0.00030 2.07155 A11 2.01007 -0.00006 0.00008 -0.00028 -0.00020 2.00987 A12 2.17288 0.00013 -0.00000 0.00055 0.00055 2.17342 A13 2.10024 -0.00008 -0.00008 -0.00027 -0.00035 2.09989 A14 2.09393 0.00000 0.00006 0.00000 0.00007 2.09399 A15 2.07197 -0.00005 -0.00028 -0.00022 -0.00050 2.07147 A16 2.11729 0.00005 0.00022 0.00022 0.00044 2.11773 A17 2.10198 0.00004 0.00008 0.00011 0.00019 2.10217 A18 2.10048 -0.00004 -0.00009 -0.00017 -0.00025 2.10023 A19 2.08072 0.00000 0.00001 0.00006 0.00007 2.08079 A20 2.07715 -0.00002 -0.00017 -0.00003 -0.00020 2.07695 A21 2.12434 -0.00016 -0.00019 -0.00052 -0.00071 2.12363 A22 2.08170 0.00018 0.00036 0.00055 0.00091 2.08260 A23 2.11611 -0.00000 0.00010 -0.00007 0.00002 2.11614 A24 2.08661 -0.00006 -0.00021 -0.00024 -0.00046 2.08616 A25 2.08046 0.00006 0.00012 0.00031 0.00043 2.08089 A26 2.07696 0.00006 0.00001 0.00025 0.00027 2.07722 A27 2.11871 0.00002 0.00010 0.00021 0.00030 2.11901 A28 2.08752 -0.00008 -0.00011 -0.00046 -0.00057 2.08695 A29 2.18749 -0.00003 0.00008 -0.00021 -0.00012 2.18736 A30 2.00240 0.00002 0.00010 0.00010 0.00020 2.00260 A31 2.09330 0.00001 -0.00019 0.00011 -0.00008 2.09322 A32 2.03314 -0.00009 0.00044 -0.00054 -0.00010 2.03304 A33 1.83842 -0.00008 0.00015 -0.00058 -0.00043 1.83799 A34 1.92109 -0.00003 -0.00008 -0.00015 -0.00023 1.92086 A35 1.92109 -0.00003 -0.00008 -0.00015 -0.00023 1.92086 A36 1.93093 0.00006 0.00008 0.00036 0.00044 1.93137 A37 1.93093 0.00006 0.00008 0.00036 0.00044 1.93137 A38 1.92002 0.00001 -0.00014 0.00013 -0.00001 1.92001 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -2.11483 0.00001 0.00006 0.00006 0.00012 -2.11471 D3 2.11483 -0.00001 -0.00006 -0.00006 -0.00012 2.11471 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.02676 0.00001 0.00006 0.00006 0.00012 1.02688 D6 -1.02676 -0.00001 -0.00006 -0.00006 -0.00012 -1.02688 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.05651 -0.00000 0.00011 -0.00012 -0.00001 -1.05651 D11 1.05651 0.00000 -0.00011 0.00012 0.00001 1.05651 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -1.05960 0.00001 0.00014 0.00002 0.00016 -1.05945 D44 1.05960 -0.00001 -0.00014 -0.00002 -0.00016 1.05945 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005135 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-6.335799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010642 -0.000000 0.003007 2 6 0 0.000657 -0.000000 1.208456 3 6 0 1.223157 -0.000000 2.106759 4 8 0 2.380449 -0.000000 1.290182 5 6 0 3.598972 0.000000 1.887197 6 6 0 4.694988 0.000000 1.007849 7 6 0 5.977607 0.000000 1.507469 8 6 0 6.201394 0.000000 2.894845 9 6 0 5.103715 0.000000 3.757509 10 6 0 3.803661 0.000000 3.269092 11 1 0 2.974243 0.000000 3.961020 12 1 0 5.266538 0.000000 4.829590 13 6 0 7.553440 0.000000 3.455210 14 8 0 8.586539 0.000000 2.805603 15 1 0 7.596470 0.000000 4.560950 16 1 0 6.826364 0.000000 0.835155 17 1 0 4.505986 -0.000000 -0.058123 18 8 0 -1.099533 -0.000000 1.965224 19 6 0 -2.364888 -0.000000 1.264019 20 1 0 -3.123118 -0.000000 2.040942 21 1 0 -2.448890 0.891737 0.645393 22 1 0 -2.448890 -0.891737 0.645393 23 1 0 1.186827 -0.886991 2.745731 24 1 0 1.186827 0.886991 2.745731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205490 0.000000 3 C 2.428160 1.517055 0.000000 4 O 2.696813 2.381195 1.416376 0.000000 5 C 4.052934 3.661769 2.385938 1.356917 0.000000 6 C 4.790908 4.698615 3.641595 2.331695 1.405171 7 C 6.153703 5.984424 4.792070 3.603714 2.408754 8 C 6.832872 6.425967 5.040230 4.144221 2.790692 9 C 6.327375 5.704285 4.217073 3.674763 2.400483 10 C 5.005427 4.325397 2.830197 2.437544 1.396973 11 H 4.944572 4.052014 2.550409 2.736049 2.165878 12 H 7.135849 6.390783 4.874703 4.566937 3.382078 13 C 8.295269 7.879875 6.472310 5.607778 4.253996 14 O 9.022225 8.733169 7.396470 6.388431 5.071420 15 H 8.849837 8.302746 6.829507 6.156687 4.809257 16 H 6.866333 6.835907 5.745686 4.469140 3.394533 17 H 4.495760 4.679980 3.932389 2.517109 2.146380 18 O 2.254502 1.335333 2.326998 3.544849 4.699152 19 C 2.689478 2.366197 3.685686 4.745409 5.996330 20 H 3.738132 3.232801 4.346774 5.554538 6.723847 21 H 2.693910 2.666930 4.051508 4.953126 6.238100 22 H 2.693910 2.666930 4.051508 4.953126 6.238100 23 H 3.113310 2.134705 1.093782 2.080892 2.709664 24 H 3.113310 2.134705 1.093782 2.080892 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.376492 0.000000 8 C 2.414542 1.405309 0.000000 9 C 2.779871 2.413786 1.396097 0.000000 10 C 2.430573 2.798099 2.426765 1.388773 0.000000 11 H 3.417920 3.878157 3.398710 2.139175 1.080137 12 H 3.864243 3.397368 2.148766 1.084375 2.138963 13 C 3.763020 2.505384 1.463569 2.468306 3.754395 14 O 4.286734 2.914049 2.386813 3.610566 4.805283 15 H 4.587278 3.456076 2.173049 2.619035 4.006781 16 H 2.138361 1.082772 2.152419 3.392295 3.880823 17 H 1.082598 2.148661 3.405060 3.862166 3.400533 18 O 5.873077 7.091928 7.359873 6.456978 5.073596 19 C 7.064522 8.346046 8.720137 7.873850 6.486240 20 H 7.886067 9.116347 9.363529 8.404010 7.034815 21 H 7.208437 8.517289 8.982352 8.217195 6.839107 22 H 7.208437 8.517289 8.982352 8.217195 6.839107 23 H 4.014248 5.027089 5.094593 4.141553 2.812202 24 H 4.014248 5.027089 5.094593 4.141553 2.812202 11 12 13 14 15 11 H 0.000000 12 H 2.451332 0.000000 13 C 4.607047 2.668115 0.000000 14 O 5.729996 3.888307 1.220362 0.000000 15 H 4.660997 2.345368 1.106576 2.015311 0.000000 16 H 4.960833 4.288189 2.719067 2.642135 3.804551 17 H 4.301133 4.946532 4.650859 4.985162 5.557601 18 O 4.536392 6.980791 8.780318 9.722459 9.075145 19 C 5.981650 8.423298 10.157487 11.059395 10.492779 20 H 6.392536 8.840977 10.769821 11.734597 11.011812 21 H 6.418641 8.822161 10.427697 11.280177 10.818319 22 H 6.418641 8.822161 10.427697 11.280177 10.818319 23 H 2.336351 4.666183 6.467138 7.452924 6.720513 24 H 2.336351 4.666183 6.467138 7.452924 6.720513 16 17 18 19 20 16 H 0.000000 17 H 2.486383 0.000000 18 O 8.006054 5.959511 0.000000 19 C 9.201252 6.996926 1.446655 0.000000 20 H 10.022281 7.912604 2.025001 1.085598 0.000000 21 H 9.319954 7.047016 2.087561 1.088554 1.788109 22 H 9.319954 7.047016 2.087561 1.088554 1.788109 23 H 6.020086 4.434544 2.573593 3.949291 4.456355 24 H 6.020086 4.434544 2.573593 3.949291 4.456355 21 22 23 24 21 H 0.000000 22 H 1.783474 0.000000 23 H 4.560014 4.198795 0.000000 24 H 4.198795 4.560014 1.773982 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707680 -2.491948 -0.000000 2 6 0 -1.541595 -2.797650 -0.000000 3 6 0 -0.370590 -1.833180 0.000000 4 8 0 -0.877966 -0.510799 -0.000000 5 6 0 0.000000 0.523802 -0.000000 6 6 0 -0.583272 1.802198 -0.000000 7 6 0 0.216021 2.922850 -0.000000 8 6 0 1.615870 2.799087 0.000000 9 6 0 2.182561 1.523176 0.000000 10 6 0 1.389846 0.382871 0.000000 11 1 0 1.856905 -0.591066 0.000000 12 1 0 3.261798 1.417741 0.000000 13 6 0 2.491098 3.972122 0.000000 14 8 0 2.115081 5.133111 0.000000 15 1 0 3.573545 3.742299 0.000000 16 1 0 -0.227276 3.910718 -0.000000 17 1 0 -1.663017 1.880755 -0.000000 18 8 0 -1.078174 -4.049990 -0.000000 19 6 0 -2.068641 -5.104404 -0.000000 20 1 0 -1.501707 -6.030205 0.000000 21 1 0 -2.688952 -5.033917 0.891737 22 1 0 -2.688952 -5.033917 -0.891737 23 1 0 0.239895 -2.025311 -0.886991 24 1 0 0.239895 -2.025311 0.886991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3209574 0.2280555 0.2139771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0182710251 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.25D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001011 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12743163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1923 121. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1418 737. Error on total polarization charges = 0.01600 SCF Done: E(RB3LYP) = -688.199352603 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 -0.000016463 -0.000000000 -0.000000237 2 6 -0.000018098 0.000000000 -0.000018704 3 6 0.000019507 -0.000000000 0.000012805 4 8 0.000004082 -0.000000000 0.000044125 5 6 -0.000019466 0.000000000 -0.000030519 6 6 -0.000026032 0.000000000 -0.000003428 7 6 0.000047680 -0.000000000 -0.000011198 8 6 -0.000077202 -0.000000000 0.000028865 9 6 0.000001606 -0.000000000 -0.000035707 10 6 0.000018534 0.000000000 0.000004964 11 1 -0.000008985 0.000000000 -0.000002106 12 1 0.000003286 -0.000000000 0.000011573 13 6 0.000120989 -0.000000000 -0.000046626 14 8 -0.000075651 -0.000000000 0.000033671 15 1 -0.000006818 0.000000000 0.000006328 16 1 -0.000014772 0.000000000 0.000015146 17 1 -0.000003656 -0.000000000 -0.000002285 18 8 0.000036159 0.000000000 0.000010405 19 6 -0.000047688 0.000000000 -0.000021855 20 1 0.000014700 0.000000000 0.000002165 21 1 0.000011584 0.000003509 0.000003260 22 1 0.000011584 -0.000003509 0.000003260 23 1 0.000012560 0.000004099 -0.000001951 24 1 0.000012560 -0.000004099 -0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120989 RMS 0.000025223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082561 RMS 0.000014915 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.49D-07 DEPred=-6.34D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.56D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00508 0.00974 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01814 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02200 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06509 0.07428 0.10098 Eigenvalues --- 0.10682 0.10840 0.13852 0.14153 0.15171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16141 Eigenvalues --- 0.16212 0.20386 0.21764 0.22046 0.22483 Eigenvalues --- 0.22894 0.23118 0.24211 0.25000 0.25150 Eigenvalues --- 0.25913 0.29777 0.30942 0.32130 0.32875 Eigenvalues --- 0.34201 0.34307 0.34897 0.34951 0.35237 Eigenvalues --- 0.35539 0.35708 0.35897 0.36383 0.37350 Eigenvalues --- 0.41600 0.42755 0.43338 0.45176 0.46162 Eigenvalues --- 0.46997 0.48303 0.50930 0.55814 0.93305 Eigenvalues --- 1.02714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.12517481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05641 -0.03694 -0.02583 0.00636 Iteration 1 RMS(Cart)= 0.00017685 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27805 0.00000 -0.00001 0.00001 -0.00000 2.27804 R2 2.86682 0.00002 0.00002 0.00006 0.00008 2.86690 R3 2.52341 -0.00003 -0.00002 -0.00005 -0.00006 2.52335 R4 2.67656 -0.00004 0.00001 -0.00010 -0.00009 2.67648 R5 2.06695 -0.00001 0.00001 -0.00002 -0.00001 2.06694 R6 2.06695 -0.00001 0.00001 -0.00002 -0.00001 2.06694 R7 2.56420 -0.00005 -0.00001 -0.00008 -0.00010 2.56410 R8 2.65539 -0.00002 0.00001 -0.00004 -0.00002 2.65537 R9 2.63990 -0.00000 0.00001 -0.00001 0.00000 2.63990 R10 2.60119 0.00002 -0.00000 0.00004 0.00004 2.60123 R11 2.04581 0.00000 -0.00000 0.00001 0.00001 2.04582 R12 2.65565 0.00000 -0.00000 0.00001 0.00001 2.65566 R13 2.04614 -0.00002 0.00002 -0.00007 -0.00005 2.04609 R14 2.63824 -0.00003 0.00001 -0.00007 -0.00006 2.63818 R15 2.76575 0.00003 0.00002 0.00008 0.00011 2.76585 R16 2.62440 -0.00002 -0.00002 -0.00003 -0.00005 2.62435 R17 2.04917 0.00001 -0.00001 0.00004 0.00003 2.04921 R18 2.04116 0.00001 0.00001 0.00001 0.00002 2.04118 R19 2.30615 -0.00008 -0.00004 -0.00007 -0.00010 2.30605 R20 2.09113 0.00001 0.00003 0.00001 0.00004 2.09116 R21 2.73378 0.00002 0.00005 0.00002 0.00006 2.73385 R22 2.05148 -0.00001 -0.00000 -0.00003 -0.00003 2.05145 R23 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R24 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 A1 2.19622 0.00002 -0.00005 0.00011 0.00006 2.19628 A2 2.18161 -0.00001 0.00003 -0.00007 -0.00004 2.18156 A3 1.90536 -0.00001 0.00002 -0.00004 -0.00002 1.90534 A4 1.89342 -0.00000 0.00000 -0.00002 -0.00002 1.89339 A5 1.89563 0.00001 -0.00000 0.00010 0.00010 1.89573 A6 1.89563 0.00001 -0.00000 0.00010 0.00010 1.89573 A7 1.94329 -0.00001 0.00001 -0.00009 -0.00008 1.94321 A8 1.94329 -0.00001 0.00001 -0.00009 -0.00008 1.94321 A9 1.89151 -0.00000 -0.00001 0.00001 -0.00000 1.89151 A10 2.07155 -0.00003 -0.00001 -0.00009 -0.00010 2.07145 A11 2.00987 0.00001 0.00002 0.00004 0.00006 2.00993 A12 2.17342 -0.00002 0.00000 -0.00009 -0.00009 2.17334 A13 2.09989 0.00001 -0.00002 0.00005 0.00003 2.09992 A14 2.09399 -0.00001 -0.00001 -0.00005 -0.00005 2.09394 A15 2.07147 0.00000 -0.00004 0.00003 -0.00002 2.07145 A16 2.11773 0.00001 0.00005 0.00002 0.00007 2.11780 A17 2.10217 -0.00001 0.00002 -0.00002 -0.00000 2.10217 A18 2.10023 0.00001 -0.00004 0.00005 0.00001 2.10024 A19 2.08079 -0.00000 0.00002 -0.00002 -0.00000 2.08078 A20 2.07695 0.00001 -0.00001 0.00005 0.00004 2.07699 A21 2.12363 -0.00004 -0.00012 -0.00009 -0.00021 2.12342 A22 2.08260 0.00002 0.00013 0.00004 0.00017 2.08277 A23 2.11614 -0.00000 -0.00000 -0.00003 -0.00003 2.11610 A24 2.08616 0.00000 -0.00006 0.00004 -0.00002 2.08613 A25 2.08089 0.00000 0.00007 -0.00001 0.00006 2.08095 A26 2.07722 0.00000 0.00003 -0.00000 0.00002 2.07725 A27 2.11901 -0.00001 0.00001 -0.00006 -0.00004 2.11897 A28 2.08695 0.00001 -0.00004 0.00006 0.00002 2.08697 A29 2.18736 -0.00001 -0.00001 -0.00005 -0.00006 2.18730 A30 2.00260 -0.00000 0.00001 -0.00003 -0.00002 2.00258 A31 2.09322 0.00001 0.00000 0.00008 0.00008 2.09330 A32 2.03304 -0.00003 0.00002 -0.00014 -0.00013 2.03291 A33 1.83799 -0.00001 0.00000 -0.00008 -0.00007 1.83792 A34 1.92086 -0.00001 -0.00000 -0.00009 -0.00009 1.92077 A35 1.92086 -0.00001 -0.00000 -0.00009 -0.00009 1.92077 A36 1.93137 0.00001 0.00002 0.00008 0.00010 1.93147 A37 1.93137 0.00001 0.00002 0.00008 0.00010 1.93147 A38 1.92001 0.00001 -0.00004 0.00009 0.00005 1.92006 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -2.11471 0.00000 -0.00001 0.00006 0.00005 -2.11466 D3 2.11471 -0.00000 0.00001 -0.00006 -0.00005 2.11466 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 1.02688 0.00000 -0.00001 0.00006 0.00005 1.02693 D6 -1.02688 -0.00000 0.00001 -0.00006 -0.00005 -1.02693 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -1.05651 0.00001 0.00000 0.00005 0.00006 -1.05646 D11 1.05651 -0.00001 -0.00000 -0.00005 -0.00006 1.05646 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D43 -1.05945 0.00000 0.00003 0.00000 0.00003 -1.05942 D44 1.05945 -0.00000 -0.00003 -0.00000 -0.00003 1.05942 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.562146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5171 -DE/DX = 0.0 ! ! R3 R(2,18) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R5 R(3,23) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,24) 1.0938 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3569 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4052 -DE/DX = 0.0 ! ! R9 R(5,10) 1.397 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3765 -DE/DX = 0.0 ! ! R11 R(6,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4053 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0828 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4636 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0844 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0801 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2204 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.1066 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4467 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0856 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0886 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.8342 -DE/DX = 0.0 ! ! A2 A(1,2,18) 124.9968 -DE/DX = 0.0 ! ! A3 A(3,2,18) 109.169 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.4847 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.6116 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.6116 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.3423 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.3423 -DE/DX = 0.0 ! ! A9 A(23,3,24) 108.3756 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6909 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.1569 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.528 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.315 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.977 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.6862 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.3368 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4455 -DE/DX = 0.0 ! ! A18 A(6,7,16) 120.3343 -DE/DX = 0.0 ! ! A19 A(8,7,16) 119.2202 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.0007 -DE/DX = 0.0 ! ! A21 A(7,8,13) 121.675 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.3244 -DE/DX = 0.0 ! ! A23 A(8,9,10) 121.2456 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.5279 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.2265 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.0162 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.4105 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5734 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.3266 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.7405 -DE/DX = 0.0 ! ! A31 A(14,13,15) 119.9329 -DE/DX = 0.0 ! ! A32 A(2,18,19) 116.4845 -DE/DX = 0.0 ! ! A33 A(18,19,20) 105.3091 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.0571 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.0571 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.6596 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.6596 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.0084 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.1641 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.1641 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.8359 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.8359 -DE/DX = 0.0 ! ! D7 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -60.5338 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.5338 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D14 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,17) 0.0 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(10,5,6,17) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) 180.0 -DE/DX = 0.0 ! ! D24 D(17,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(17,6,7,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(16,7,8,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D42 D(2,18,19,20) 180.0 -DE/DX = 0.0 ! ! D43 D(2,18,19,21) -60.7019 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.7019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010642 -0.000000 0.003007 2 6 0 0.000657 -0.000000 1.208456 3 6 0 1.223157 -0.000000 2.106759 4 8 0 2.380449 -0.000000 1.290182 5 6 0 3.598972 0.000000 1.887197 6 6 0 4.694988 0.000000 1.007849 7 6 0 5.977607 0.000000 1.507469 8 6 0 6.201394 0.000000 2.894845 9 6 0 5.103715 0.000000 3.757509 10 6 0 3.803661 -0.000000 3.269092 11 1 0 2.974243 -0.000000 3.961020 12 1 0 5.266538 0.000000 4.829590 13 6 0 7.553440 0.000000 3.455210 14 8 0 8.586539 0.000000 2.805603 15 1 0 7.596470 0.000000 4.560950 16 1 0 6.826364 0.000000 0.835155 17 1 0 4.505986 0.000000 -0.058123 18 8 0 -1.099533 -0.000000 1.965224 19 6 0 -2.364888 -0.000000 1.264019 20 1 0 -3.123118 -0.000000 2.040942 21 1 0 -2.448890 0.891737 0.645393 22 1 0 -2.448890 -0.891737 0.645393 23 1 0 1.186827 -0.886991 2.745731 24 1 0 1.186827 0.886991 2.745731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205490 0.000000 3 C 2.428160 1.517055 0.000000 4 O 2.696813 2.381195 1.416376 0.000000 5 C 4.052934 3.661769 2.385938 1.356917 0.000000 6 C 4.790908 4.698615 3.641595 2.331695 1.405171 7 C 6.153703 5.984424 4.792070 3.603714 2.408754 8 C 6.832872 6.425967 5.040230 4.144221 2.790692 9 C 6.327375 5.704285 4.217073 3.674763 2.400483 10 C 5.005427 4.325397 2.830197 2.437544 1.396973 11 H 4.944572 4.052014 2.550409 2.736049 2.165878 12 H 7.135849 6.390783 4.874703 4.566937 3.382078 13 C 8.295269 7.879875 6.472310 5.607778 4.253996 14 O 9.022225 8.733169 7.396470 6.388431 5.071420 15 H 8.849837 8.302746 6.829507 6.156687 4.809257 16 H 6.866333 6.835907 5.745686 4.469140 3.394533 17 H 4.495760 4.679980 3.932389 2.517109 2.146380 18 O 2.254502 1.335333 2.326998 3.544849 4.699152 19 C 2.689478 2.366197 3.685686 4.745409 5.996330 20 H 3.738132 3.232801 4.346774 5.554538 6.723847 21 H 2.693910 2.666930 4.051508 4.953126 6.238100 22 H 2.693910 2.666930 4.051508 4.953126 6.238100 23 H 3.113310 2.134705 1.093782 2.080892 2.709664 24 H 3.113310 2.134705 1.093782 2.080892 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.376492 0.000000 8 C 2.414542 1.405309 0.000000 9 C 2.779871 2.413786 1.396097 0.000000 10 C 2.430573 2.798099 2.426765 1.388773 0.000000 11 H 3.417920 3.878157 3.398710 2.139175 1.080137 12 H 3.864243 3.397368 2.148766 1.084375 2.138963 13 C 3.763020 2.505384 1.463569 2.468306 3.754395 14 O 4.286734 2.914049 2.386813 3.610566 4.805283 15 H 4.587278 3.456076 2.173049 2.619035 4.006781 16 H 2.138361 1.082772 2.152419 3.392295 3.880823 17 H 1.082598 2.148661 3.405060 3.862166 3.400533 18 O 5.873077 7.091928 7.359873 6.456978 5.073596 19 C 7.064522 8.346046 8.720137 7.873850 6.486240 20 H 7.886067 9.116347 9.363529 8.404010 7.034815 21 H 7.208437 8.517289 8.982352 8.217195 6.839107 22 H 7.208437 8.517289 8.982352 8.217195 6.839107 23 H 4.014248 5.027089 5.094593 4.141553 2.812202 24 H 4.014248 5.027089 5.094593 4.141553 2.812202 11 12 13 14 15 11 H 0.000000 12 H 2.451332 0.000000 13 C 4.607047 2.668115 0.000000 14 O 5.729996 3.888307 1.220362 0.000000 15 H 4.660997 2.345368 1.106576 2.015311 0.000000 16 H 4.960833 4.288189 2.719067 2.642135 3.804551 17 H 4.301133 4.946532 4.650859 4.985162 5.557601 18 O 4.536392 6.980791 8.780318 9.722459 9.075145 19 C 5.981650 8.423298 10.157487 11.059395 10.492779 20 H 6.392536 8.840977 10.769821 11.734597 11.011812 21 H 6.418641 8.822161 10.427697 11.280177 10.818319 22 H 6.418641 8.822161 10.427697 11.280177 10.818319 23 H 2.336351 4.666183 6.467138 7.452924 6.720513 24 H 2.336351 4.666183 6.467138 7.452924 6.720513 16 17 18 19 20 16 H 0.000000 17 H 2.486383 0.000000 18 O 8.006054 5.959511 0.000000 19 C 9.201252 6.996926 1.446655 0.000000 20 H 10.022281 7.912604 2.025001 1.085598 0.000000 21 H 9.319954 7.047016 2.087561 1.088554 1.788109 22 H 9.319954 7.047016 2.087561 1.088554 1.788109 23 H 6.020086 4.434544 2.573593 3.949291 4.456355 24 H 6.020086 4.434544 2.573593 3.949291 4.456355 21 22 23 24 21 H 0.000000 22 H 1.783474 0.000000 23 H 4.560014 4.198795 0.000000 24 H 4.198795 4.560014 1.773982 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707680 -2.491948 -0.000000 2 6 0 -1.541595 -2.797650 -0.000000 3 6 0 -0.370590 -1.833180 0.000000 4 8 0 -0.877966 -0.510799 -0.000000 5 6 0 0.000000 0.523802 -0.000000 6 6 0 -0.583272 1.802198 -0.000000 7 6 0 0.216021 2.922850 -0.000000 8 6 0 1.615870 2.799087 0.000000 9 6 0 2.182561 1.523176 0.000000 10 6 0 1.389846 0.382871 0.000000 11 1 0 1.856905 -0.591066 0.000000 12 1 0 3.261798 1.417741 0.000000 13 6 0 2.491098 3.972122 0.000000 14 8 0 2.115081 5.133111 0.000000 15 1 0 3.573545 3.742299 0.000000 16 1 0 -0.227276 3.910718 -0.000000 17 1 0 -1.663017 1.880755 -0.000000 18 8 0 -1.078174 -4.049990 -0.000000 19 6 0 -2.068641 -5.104404 -0.000000 20 1 0 -1.501707 -6.030205 0.000000 21 1 0 -2.688952 -5.033917 0.891737 22 1 0 -2.688952 -5.033917 -0.891737 23 1 0 0.239895 -2.025311 -0.886991 24 1 0 0.239895 -2.025311 0.886991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3209574 0.2280555 0.2139771 ********************************************************************** 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') (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (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 -- -19.18809 -19.18398 -19.13368 -19.12727 -10.32287 Alpha occ. eigenvalues -- -10.26592 -10.26347 -10.25648 -10.23025 -10.20055 Alpha occ. eigenvalues -- -10.19606 -10.19163 -10.19083 -10.18965 -1.13145 Alpha occ. eigenvalues -- -1.10016 -1.05384 -1.04315 -0.88185 -0.80621 Alpha occ. eigenvalues -- -0.77414 -0.76809 -0.72076 -0.65305 -0.63960 Alpha occ. eigenvalues -- -0.59510 -0.57881 -0.56142 -0.53811 -0.52388 Alpha occ. eigenvalues -- -0.50973 -0.49746 -0.48682 -0.48246 -0.46376 Alpha occ. eigenvalues -- -0.45190 -0.44478 -0.43095 -0.42565 -0.41242 Alpha occ. eigenvalues -- -0.41148 -0.39044 -0.38851 -0.37720 -0.35552 Alpha occ. eigenvalues -- -0.34515 -0.32750 -0.30572 -0.28043 -0.27357 Alpha occ. eigenvalues -- -0.25193 Alpha virt. eigenvalues -- -0.07505 -0.03465 -0.01336 -0.00045 0.01108 Alpha virt. eigenvalues -- 0.01827 0.01872 0.02378 0.03146 0.03556 Alpha virt. eigenvalues -- 0.04070 0.04230 0.05282 0.05627 0.06232 Alpha virt. eigenvalues -- 0.06752 0.07275 0.07786 0.08031 0.09295 Alpha virt. eigenvalues -- 0.09781 0.10276 0.11317 0.11644 0.11938 Alpha virt. eigenvalues -- 0.12422 0.13187 0.13327 0.13690 0.13718 Alpha virt. eigenvalues -- 0.14515 0.15283 0.15627 0.16267 0.16464 Alpha virt. eigenvalues -- 0.17343 0.17392 0.18085 0.18675 0.19121 Alpha virt. eigenvalues -- 0.19725 0.20241 0.20341 0.20638 0.21137 Alpha virt. eigenvalues -- 0.21863 0.22161 0.22301 0.22476 0.22728 Alpha virt. eigenvalues -- 0.23468 0.23951 0.24530 0.25466 0.25588 Alpha virt. eigenvalues -- 0.25936 0.26545 0.27209 0.27587 0.27780 Alpha virt. eigenvalues -- 0.28059 0.28955 0.29665 0.30556 0.30624 Alpha virt. eigenvalues -- 0.30985 0.31330 0.32061 0.32740 0.33747 Alpha virt. eigenvalues -- 0.34315 0.35150 0.35675 0.36530 0.37872 Alpha virt. eigenvalues -- 0.38539 0.39682 0.40906 0.41959 0.43842 Alpha virt. eigenvalues -- 0.44691 0.45872 0.46008 0.47356 0.47388 Alpha virt. eigenvalues -- 0.48109 0.49559 0.50171 0.50547 0.51123 Alpha virt. eigenvalues -- 0.51622 0.52001 0.52095 0.54267 0.54561 Alpha virt. eigenvalues -- 0.54897 0.55702 0.56363 0.56967 0.58178 Alpha virt. eigenvalues -- 0.58790 0.60234 0.60755 0.60886 0.63006 Alpha virt. eigenvalues -- 0.63254 0.63424 0.63937 0.65259 0.66375 Alpha virt. eigenvalues -- 0.67496 0.67863 0.68143 0.68854 0.69870 Alpha virt. eigenvalues -- 0.70066 0.70934 0.72578 0.73274 0.74448 Alpha virt. eigenvalues -- 0.74837 0.76362 0.76827 0.77286 0.77769 Alpha virt. eigenvalues -- 0.78133 0.78777 0.80340 0.81714 0.82084 Alpha virt. eigenvalues -- 0.83248 0.83738 0.85480 0.86865 0.87173 Alpha virt. eigenvalues -- 0.87680 0.90250 0.90354 0.92132 0.93643 Alpha virt. eigenvalues -- 0.94357 0.95889 0.98176 0.99413 0.99446 Alpha virt. eigenvalues -- 1.01863 1.02506 1.03606 1.05435 1.05880 Alpha virt. eigenvalues -- 1.06771 1.07593 1.08986 1.09383 1.10956 Alpha virt. eigenvalues -- 1.11500 1.12218 1.13243 1.13898 1.14532 Alpha virt. eigenvalues -- 1.16145 1.17861 1.18218 1.19738 1.20177 Alpha virt. eigenvalues -- 1.22275 1.22441 1.23550 1.24641 1.25486 Alpha virt. eigenvalues -- 1.28219 1.28711 1.30797 1.31844 1.32743 Alpha virt. eigenvalues -- 1.33605 1.34276 1.34720 1.37119 1.38249 Alpha virt. eigenvalues -- 1.41205 1.43345 1.43563 1.45533 1.46762 Alpha virt. eigenvalues -- 1.49492 1.51513 1.52674 1.52952 1.54699 Alpha virt. eigenvalues -- 1.55175 1.55730 1.59133 1.60511 1.61452 Alpha virt. eigenvalues -- 1.62696 1.64445 1.66638 1.70475 1.71075 Alpha virt. eigenvalues -- 1.72003 1.73491 1.74832 1.75786 1.77800 Alpha virt. eigenvalues -- 1.77868 1.78298 1.80288 1.84358 1.86092 Alpha virt. eigenvalues -- 1.86631 1.88407 1.92801 1.94131 1.94276 Alpha virt. eigenvalues -- 1.95872 1.98894 2.01868 2.05902 2.06740 Alpha virt. eigenvalues -- 2.07271 2.11614 2.15061 2.15634 2.17390 Alpha virt. eigenvalues -- 2.19192 2.22596 2.25848 2.26829 2.27101 Alpha virt. eigenvalues -- 2.29076 2.32833 2.35387 2.36089 2.38086 Alpha virt. eigenvalues -- 2.40655 2.44660 2.44758 2.48137 2.49145 Alpha virt. eigenvalues -- 2.53627 2.55847 2.56497 2.61028 2.62119 Alpha virt. eigenvalues -- 2.63582 2.64656 2.65232 2.68669 2.69969 Alpha virt. eigenvalues -- 2.72888 2.73930 2.74491 2.74725 2.76371 Alpha virt. eigenvalues -- 2.77664 2.79745 2.80779 2.84813 2.86899 Alpha virt. eigenvalues -- 2.87640 2.88776 2.92900 2.95866 2.97968 Alpha virt. eigenvalues -- 3.00613 3.07259 3.07912 3.09391 3.10077 Alpha virt. eigenvalues -- 3.10247 3.11361 3.13484 3.13678 3.16961 Alpha virt. eigenvalues -- 3.21331 3.21524 3.24421 3.24657 3.27675 Alpha virt. eigenvalues -- 3.28168 3.30537 3.32193 3.33532 3.34032 Alpha virt. eigenvalues -- 3.35168 3.35209 3.36266 3.38263 3.38951 Alpha virt. eigenvalues -- 3.41465 3.42621 3.43271 3.44829 3.46707 Alpha virt. eigenvalues -- 3.47939 3.48902 3.50886 3.52253 3.54849 Alpha virt. eigenvalues -- 3.57225 3.57454 3.58231 3.59934 3.60004 Alpha virt. eigenvalues -- 3.61359 3.62520 3.63621 3.64278 3.67995 Alpha virt. eigenvalues -- 3.69730 3.71700 3.73915 3.76172 3.76951 Alpha virt. eigenvalues -- 3.81463 3.82868 3.86999 3.89412 3.91868 Alpha virt. eigenvalues -- 3.94857 3.94885 3.96276 3.98653 4.03930 Alpha virt. eigenvalues -- 4.05987 4.09797 4.12641 4.15324 4.16870 Alpha virt. eigenvalues -- 4.18166 4.19623 4.24441 4.34819 4.47244 Alpha virt. eigenvalues -- 4.54470 4.67529 4.79597 4.90902 4.97646 Alpha virt. eigenvalues -- 5.01399 5.03087 5.06247 5.22182 5.25693 Alpha virt. eigenvalues -- 5.27351 5.37409 5.50648 5.71217 6.01016 Alpha virt. eigenvalues -- 6.03419 6.07258 6.75857 6.78383 6.85243 Alpha virt. eigenvalues -- 6.86888 6.90874 6.96536 6.98442 6.99573 Alpha virt. eigenvalues -- 7.00350 7.02819 7.09382 7.12635 7.20595 Alpha virt. eigenvalues -- 7.20909 7.23740 7.24230 7.38318 7.45761 Alpha virt. eigenvalues -- 7.50165 7.55497 23.72953 23.95753 23.98739 Alpha virt. eigenvalues -- 23.99607 24.02893 24.05111 24.11691 24.13757 Alpha virt. eigenvalues -- 24.15584 24.19817 49.96708 49.98684 49.99717 Alpha virt. eigenvalues -- 50.05237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.166356 0.457448 -0.056145 0.042722 -0.015025 0.021992 2 C 0.457448 7.277957 -2.076886 -0.408845 0.260698 0.933253 3 C -0.056145 -2.076886 7.751064 0.553295 -0.421785 -1.137417 4 O 0.042722 -0.408845 0.553295 8.466320 0.335054 -0.949178 5 C -0.015025 0.260698 -0.421785 0.335054 8.936189 -0.972465 6 C 0.021992 0.933253 -1.137417 -0.949178 -0.972465 13.314294 7 C -0.000075 -0.008409 0.162941 0.038577 0.268519 -1.537392 8 C -0.000223 -0.032517 -0.155360 -0.012587 -1.156605 0.678357 9 C 0.001422 -0.058411 0.098484 0.026619 -0.735238 -1.101787 10 C -0.007469 -1.160349 0.935657 0.395926 -0.314254 -3.983991 11 H 0.000068 -0.008645 0.001336 -0.007287 -0.120996 -0.002253 12 H 0.000001 -0.000357 0.002164 -0.000403 0.018589 -0.017605 13 C -0.000041 -0.007799 -0.029818 0.007010 -0.271316 0.257282 14 O -0.000000 -0.000030 -0.000134 0.000009 0.007890 0.007278 15 H -0.000000 0.000030 0.000122 -0.000038 0.015008 -0.009368 16 H 0.000001 0.000068 -0.000121 -0.000708 0.019512 -0.050662 17 H -0.000109 -0.001756 -0.000572 0.008122 -0.110321 0.517851 18 O -0.069322 -0.042991 0.148059 -0.002455 0.008661 0.006273 19 C -0.010507 0.100597 -0.255653 -0.003025 0.013184 0.019032 20 H 0.001642 -0.003372 0.020572 -0.000001 -0.000274 -0.000025 21 H -0.002061 -0.000740 -0.006119 0.000036 -0.000528 -0.000194 22 H -0.002061 -0.000740 -0.006119 0.000036 -0.000528 -0.000194 23 H -0.002040 -0.044436 0.450190 -0.030409 -0.071725 -0.023510 24 H -0.002040 -0.044436 0.450190 -0.030409 -0.071725 -0.023510 7 8 9 10 11 12 1 O -0.000075 -0.000223 0.001422 -0.007469 0.000068 0.000001 2 C -0.008409 -0.032517 -0.058411 -1.160349 -0.008645 -0.000357 3 C 0.162941 -0.155360 0.098484 0.935657 0.001336 0.002164 4 O 0.038577 -0.012587 0.026619 0.395926 -0.007287 -0.000403 5 C 0.268519 -1.156605 -0.735238 -0.314254 -0.120996 0.018589 6 C -1.537392 0.678357 -1.101787 -3.983991 -0.002253 -0.017605 7 C 7.449419 0.049022 -0.211006 -0.048406 -0.010183 0.014869 8 C 0.049022 6.829913 0.534449 -0.609356 0.016860 -0.089715 9 C -0.211006 0.534449 6.146517 1.454327 -0.002820 0.410835 10 C -0.048406 -0.609356 1.454327 9.058687 0.476201 0.011195 11 H -0.010183 0.016860 -0.002820 0.476201 0.533767 -0.005364 12 H 0.014869 -0.089715 0.410835 0.011195 -0.005364 0.539755 13 C 0.058600 -0.477814 -0.348399 0.010452 0.004528 -0.011874 14 O -0.160750 0.031966 0.050674 0.008645 -0.000002 0.000305 15 H -0.037972 -0.171168 0.108646 0.043570 0.000032 0.007796 16 H 0.454931 -0.073540 0.007899 -0.001038 0.000087 -0.000340 17 H -0.112135 0.036370 0.001493 0.012851 -0.000280 0.000085 18 O -0.000404 -0.000538 -0.001030 0.007528 -0.000052 0.000002 19 C -0.000429 -0.000308 -0.001849 -0.028799 -0.000037 0.000001 20 H 0.000002 0.000002 -0.000002 0.000295 0.000000 0.000000 21 H -0.000005 -0.000006 0.000007 0.000042 -0.000000 0.000000 22 H -0.000005 -0.000006 0.000007 0.000042 -0.000000 0.000000 23 H 0.000457 -0.001045 0.014174 0.057421 -0.001311 0.000043 24 H 0.000457 -0.001045 0.014174 0.057421 -0.001311 0.000043 13 14 15 16 17 18 1 O -0.000041 -0.000000 -0.000000 0.000001 -0.000109 -0.069322 2 C -0.007799 -0.000030 0.000030 0.000068 -0.001756 -0.042991 3 C -0.029818 -0.000134 0.000122 -0.000121 -0.000572 0.148059 4 O 0.007010 0.000009 -0.000038 -0.000708 0.008122 -0.002455 5 C -0.271316 0.007890 0.015008 0.019512 -0.110321 0.008661 6 C 0.257282 0.007278 -0.009368 -0.050662 0.517851 0.006273 7 C 0.058600 -0.160750 -0.037972 0.454931 -0.112135 -0.000404 8 C -0.477814 0.031966 -0.171168 -0.073540 0.036370 -0.000538 9 C -0.348399 0.050674 0.108646 0.007899 0.001493 -0.001030 10 C 0.010452 0.008645 0.043570 -0.001038 0.012851 0.007528 11 H 0.004528 -0.000002 0.000032 0.000087 -0.000280 -0.000052 12 H -0.011874 0.000305 0.007796 -0.000340 0.000085 0.000002 13 C 5.809738 0.352976 0.398497 -0.016218 0.003290 -0.000072 14 O 0.352976 8.265900 -0.069653 0.006760 0.000125 -0.000000 15 H 0.398497 -0.069653 0.606768 0.000112 0.000026 0.000000 16 H -0.016218 0.006760 0.000112 0.533644 -0.005576 0.000000 17 H 0.003290 0.000125 0.000026 -0.005576 0.532731 -0.000004 18 O -0.000072 -0.000000 0.000000 0.000000 -0.000004 8.274990 19 C -0.000034 0.000000 0.000000 0.000000 0.000004 0.184552 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.041241 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031180 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031180 23 H -0.000384 0.000000 0.000000 -0.000001 0.000098 0.007100 24 H -0.000384 0.000000 0.000000 -0.000001 0.000098 0.007100 19 20 21 22 23 24 1 O -0.010507 0.001642 -0.002061 -0.002061 -0.002040 -0.002040 2 C 0.100597 -0.003372 -0.000740 -0.000740 -0.044436 -0.044436 3 C -0.255653 0.020572 -0.006119 -0.006119 0.450190 0.450190 4 O -0.003025 -0.000001 0.000036 0.000036 -0.030409 -0.030409 5 C 0.013184 -0.000274 -0.000528 -0.000528 -0.071725 -0.071725 6 C 0.019032 -0.000025 -0.000194 -0.000194 -0.023510 -0.023510 7 C -0.000429 0.000002 -0.000005 -0.000005 0.000457 0.000457 8 C -0.000308 0.000002 -0.000006 -0.000006 -0.001045 -0.001045 9 C -0.001849 -0.000002 0.000007 0.000007 0.014174 0.014174 10 C -0.028799 0.000295 0.000042 0.000042 0.057421 0.057421 11 H -0.000037 0.000000 -0.000000 -0.000000 -0.001311 -0.001311 12 H 0.000001 0.000000 0.000000 0.000000 0.000043 0.000043 13 C -0.000034 0.000000 -0.000000 -0.000000 -0.000384 -0.000384 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H 0.000004 0.000000 0.000000 0.000000 0.000098 0.000098 18 O 0.184552 -0.041241 -0.031180 -0.031180 0.007100 0.007100 19 C 4.864668 0.397840 0.419383 0.419383 -0.000437 -0.000437 20 H 0.397840 0.521896 -0.024721 -0.024721 0.000007 0.000007 21 H 0.419383 -0.024721 0.525523 -0.032850 -0.000059 0.000165 22 H 0.419383 -0.024721 -0.032850 0.525523 0.000165 -0.000059 23 H -0.000437 0.000007 -0.000059 0.000165 0.512206 -0.042826 24 H -0.000437 0.000007 0.000165 -0.000059 -0.042826 0.512206 Mulliken charges: 1 1 O -0.524533 2 C 0.870668 3 C -0.427946 4 O -0.428381 5 C 0.379482 6 C 0.053937 7 C -0.370625 8 C 0.604893 9 C -0.409183 10 C -0.376599 11 H 0.127662 12 H 0.119976 13 C 0.261779 14 O -0.501959 15 H 0.107590 16 H 0.125191 17 H 0.117611 18 O -0.423793 19 C -0.117128 20 H 0.152095 21 H 0.153309 22 H 0.153309 23 H 0.176322 24 H 0.176322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.524533 2 C 0.870668 3 C -0.075301 4 O -0.428381 5 C 0.379482 6 C 0.171549 7 C -0.245434 8 C 0.604893 9 C -0.289207 10 C -0.248937 13 C 0.369369 14 O -0.501959 18 O -0.423793 19 C 0.341584 Electronic spatial extent (au): = 4735.7339 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1770 Y= -8.3349 Z= 0.0000 Tot= 8.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4201 YY= -93.6706 ZZ= -81.6679 XY= -8.1893 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8327 YY= -7.4177 ZZ= 4.5850 XY= -8.1893 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4078 YYY= -359.2942 ZZZ= -0.0000 XYY= -119.3761 XXY= -10.2688 XXZ= -0.0000 XZZ= -8.6409 YZZ= -16.9434 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1439.8951 YYYY= -5145.3953 ZZZZ= -97.9325 XXXY= -1008.6193 XXXZ= 0.0000 YYYX= -1175.2920 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1035.7841 XXZZ= -257.9781 YYZZ= -776.1806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -322.9019 N-N= 8.150182710251D+02 E-N=-3.238845541482D+03 KE= 6.855459014017D+02 Symmetry A' KE= 6.580534876910D+02 Symmetry A" KE= 2.749241371066D+01 B after Tr= -0.007675 0.000000 0.003161 Rot= 1.000000 0.000000 -0.000401 0.000000 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,9,B11,10,A10,5,D9,0 C,8,B12,7,A11,6,D10,0 O,13,B13,8,A12,7,D11,0 H,13,B14,8,A13,7,D12,0 H,7,B15,8,A14,9,D13,0 H,6,B16,7,A15,8,D14,0 O,2,B17,1,A16,3,D15,0 C,18,B18,2,A17,3,D16,0 H,19,B19,18,A18,2,D17,0 H,19,B20,18,A19,2,D18,0 H,19,B21,18,A20,2,D19,0 H,3,B22,4,A21,5,D20,0 H,3,B23,4,A22,5,D21,0 Variables: B1=1.20548985 B2=1.5170546 B3=1.4163764 B4=1.35691709 B5=1.40517061 B6=1.37649192 B7=1.40530926 B8=1.39609729 B9=1.39697271 B10=1.08013749 B11=1.0843752 B12=1.46356947 B13=1.22036207 B14=1.10657624 B15=1.082772 B16=1.0825984 B17=1.33533337 B18=1.44665537 B19=1.08559761 B20=1.08855365 B21=1.08855365 B22=1.09378182 B23=1.09378182 A1=125.83415837 A2=108.48472628 A3=118.69093108 A4=115.15694974 A5=119.97703145 A6=120.4455099 A7=119.00066922 A8=120.31500087 A9=121.41046234 A10=119.22646334 A11=121.67496918 A12=125.32661482 A13=114.74049246 A14=119.22021161 A15=121.33676446 A16=124.99680234 A17=116.48447406 A18=105.30905848 A19=110.05713818 A20=110.05713818 A21=111.34226102 A22=111.34226102 D1=0. D2=180. D3=180. D4=180. D5=0. D6=0. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=180. D16=180. D17=180. D18=-60.70186652 D19=60.70186652 D20=-60.5337617 D21=60.5337617 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H10O4\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C1 0H10O4 SN2 product Cs (H2O) isomer 2\\0,1\O,0.0106424884,0.,0.00300741 23\C,0.0006573766,0.,1.2084559106\C,1.2231574648,0.,2.1067588593\O,2.3 804491962,0.,1.2901818877\C,3.5989716735,0.,1.887196922\C,4.6949881175 ,0.,1.0078492053\C,5.9776065693,0.,1.5074689643\C,6.2013944075,0.,2.89 48453121\C,5.1037152534,0.,3.7575086925\C,3.803660906,0.,3.2690923849\ H,2.974243297,0.,3.9610197053\H,5.2665377348,0.,4.8295900386\C,7.55343 97416,0.,3.4552103823\O,8.5865389137,0.,2.8056030482\H,7.59647021,0.,4 .5609496571\H,6.8263643476,0.,0.835155472\H,4.505986475,0.,-0.05812343 92\O,-1.099532502,0.,1.965223671\C,-2.3648876596,0.,1.2640189304\H,-3. 1231177656,0.,2.0409418838\H,-2.4488895808,0.891736821,0.6453928915\H, -2.4488895808,-0.891736821,0.6453928915\H,1.1868265744,-0.8869908513,2 .7457314425\H,1.1868265744,0.8869908513,2.7457314425\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-688.1993526\RMSD=3.622e-09\RMSF=2.522e-05\Dipo le=-2.968452,0.,1.6355457\Quadrupole=-7.9540716,3.4088212,4.5452504,0. ,-3.5400198,0.\PG=CS [SG(C10H6O4),X(H4)]\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 1 hours 10 minutes 29.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 29.5 seconds. File lengths (MBytes): RWF= 192 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 15:17:22 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" -------------------------------------- C10H10O4 SN2 product Cs (H2O) isomer 2 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0106424884,0.,0.0030074123 C,0,0.0006573766,0.,1.2084559106 C,0,1.2231574648,0.,2.1067588593 O,0,2.3804491962,0.,1.2901818877 C,0,3.5989716735,0.,1.887196922 C,0,4.6949881175,0.,1.0078492053 C,0,5.9776065693,0.,1.5074689643 C,0,6.2013944075,0.,2.8948453121 C,0,5.1037152534,0.,3.7575086925 C,0,3.803660906,0.,3.2690923849 H,0,2.974243297,0.,3.9610197053 H,0,5.2665377348,0.,4.8295900386 C,0,7.5534397416,0.,3.4552103823 O,0,8.5865389137,0.,2.8056030482 H,0,7.59647021,0.,4.5609496571 H,0,6.8263643476,0.,0.835155472 H,0,4.505986475,0.,-0.0581234392 O,0,-1.099532502,0.,1.965223671 C,0,-2.3648876596,0.,1.2640189304 H,0,-3.1231177656,0.,2.0409418838 H,0,-2.4488895808,0.891736821,0.6453928915 H,0,-2.4488895808,-0.891736821,0.6453928915 H,0,1.1868265744,-0.8869908513,2.7457314425 H,0,1.1868265744,0.8869908513,2.7457314425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5171 calculate D2E/DX2 analytically ! ! R3 R(2,18) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4164 calculate D2E/DX2 analytically ! ! R5 R(3,23) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,24) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3569 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4052 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.397 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3765 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4053 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.4636 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3888 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0801 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2204 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1066 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4467 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0856 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 125.8342 calculate D2E/DX2 analytically ! ! A2 A(1,2,18) 124.9968 calculate D2E/DX2 analytically ! ! A3 A(3,2,18) 109.169 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 108.4847 calculate D2E/DX2 analytically ! ! A5 A(2,3,23) 108.6116 calculate D2E/DX2 analytically ! ! A6 A(2,3,24) 108.6116 calculate D2E/DX2 analytically ! ! A7 A(4,3,23) 111.3423 calculate D2E/DX2 analytically ! ! A8 A(4,3,24) 111.3423 calculate D2E/DX2 analytically ! ! A9 A(23,3,24) 108.3756 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6909 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 115.1569 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 124.528 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 120.315 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 119.977 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 118.6862 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 121.3368 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.4455 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 120.3343 calculate D2E/DX2 analytically ! ! A19 A(8,7,16) 119.2202 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 119.0007 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 121.675 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 119.3244 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 121.2456 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 119.5279 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.2265 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 119.0162 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 121.4105 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.5734 calculate D2E/DX2 analytically ! ! A29 A(8,13,14) 125.3266 calculate D2E/DX2 analytically ! ! A30 A(8,13,15) 114.7405 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 119.9329 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 116.4845 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 105.3091 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.0571 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 110.0571 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.6596 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.6596 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.0084 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,23) -121.1641 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,24) 121.1641 calculate D2E/DX2 analytically ! ! D4 D(18,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(18,2,3,23) 58.8359 calculate D2E/DX2 analytically ! ! D6 D(18,2,3,24) -58.8359 calculate D2E/DX2 analytically ! ! D7 D(1,2,18,19) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,18,19) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(23,3,4,5) -60.5338 calculate D2E/DX2 analytically ! ! D11 D(24,3,4,5) 60.5338 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,17) 0.0 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(10,5,6,17) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,10,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(17,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(17,6,7,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(16,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(16,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,13,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,5) 0.0 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,5) 180.0 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D42 D(2,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D43 D(2,18,19,21) -60.7019 calculate D2E/DX2 analytically ! ! D44 D(2,18,19,22) 60.7019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010642 -0.000000 0.003007 2 6 0 0.000657 -0.000000 1.208456 3 6 0 1.223157 0.000000 2.106759 4 8 0 2.380449 -0.000000 1.290182 5 6 0 3.598972 -0.000000 1.887197 6 6 0 4.694988 -0.000000 1.007849 7 6 0 5.977607 -0.000000 1.507469 8 6 0 6.201394 0.000000 2.894845 9 6 0 5.103715 0.000000 3.757509 10 6 0 3.803661 0.000000 3.269092 11 1 0 2.974243 0.000000 3.961020 12 1 0 5.266538 0.000000 4.829590 13 6 0 7.553440 0.000000 3.455210 14 8 0 8.586539 -0.000000 2.805603 15 1 0 7.596470 0.000000 4.560950 16 1 0 6.826364 -0.000000 0.835155 17 1 0 4.505986 -0.000000 -0.058123 18 8 0 -1.099533 0.000000 1.965224 19 6 0 -2.364888 0.000000 1.264019 20 1 0 -3.123118 0.000000 2.040942 21 1 0 -2.448890 0.891737 0.645393 22 1 0 -2.448890 -0.891737 0.645393 23 1 0 1.186827 -0.886991 2.745731 24 1 0 1.186827 0.886991 2.745731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205490 0.000000 3 C 2.428160 1.517055 0.000000 4 O 2.696813 2.381195 1.416376 0.000000 5 C 4.052934 3.661769 2.385938 1.356917 0.000000 6 C 4.790908 4.698615 3.641595 2.331695 1.405171 7 C 6.153703 5.984424 4.792070 3.603714 2.408754 8 C 6.832872 6.425967 5.040230 4.144221 2.790692 9 C 6.327375 5.704285 4.217073 3.674763 2.400483 10 C 5.005427 4.325397 2.830197 2.437544 1.396973 11 H 4.944572 4.052014 2.550409 2.736049 2.165878 12 H 7.135849 6.390783 4.874703 4.566937 3.382078 13 C 8.295269 7.879875 6.472310 5.607778 4.253996 14 O 9.022225 8.733169 7.396470 6.388431 5.071420 15 H 8.849837 8.302746 6.829507 6.156687 4.809257 16 H 6.866333 6.835907 5.745686 4.469140 3.394533 17 H 4.495760 4.679980 3.932389 2.517109 2.146380 18 O 2.254502 1.335333 2.326998 3.544849 4.699152 19 C 2.689478 2.366197 3.685686 4.745409 5.996330 20 H 3.738132 3.232801 4.346774 5.554538 6.723847 21 H 2.693910 2.666930 4.051508 4.953126 6.238100 22 H 2.693910 2.666930 4.051508 4.953126 6.238100 23 H 3.113310 2.134705 1.093782 2.080892 2.709664 24 H 3.113310 2.134705 1.093782 2.080892 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.376492 0.000000 8 C 2.414542 1.405309 0.000000 9 C 2.779871 2.413786 1.396097 0.000000 10 C 2.430573 2.798099 2.426765 1.388773 0.000000 11 H 3.417920 3.878157 3.398710 2.139175 1.080137 12 H 3.864243 3.397368 2.148766 1.084375 2.138963 13 C 3.763020 2.505384 1.463569 2.468306 3.754395 14 O 4.286734 2.914049 2.386813 3.610566 4.805283 15 H 4.587278 3.456076 2.173049 2.619035 4.006781 16 H 2.138361 1.082772 2.152419 3.392295 3.880823 17 H 1.082598 2.148661 3.405060 3.862166 3.400533 18 O 5.873077 7.091928 7.359873 6.456978 5.073596 19 C 7.064522 8.346046 8.720137 7.873850 6.486240 20 H 7.886067 9.116347 9.363529 8.404010 7.034815 21 H 7.208437 8.517289 8.982352 8.217195 6.839107 22 H 7.208437 8.517289 8.982352 8.217195 6.839107 23 H 4.014248 5.027089 5.094593 4.141553 2.812202 24 H 4.014248 5.027089 5.094593 4.141553 2.812202 11 12 13 14 15 11 H 0.000000 12 H 2.451332 0.000000 13 C 4.607047 2.668115 0.000000 14 O 5.729996 3.888307 1.220362 0.000000 15 H 4.660997 2.345368 1.106576 2.015311 0.000000 16 H 4.960833 4.288189 2.719067 2.642135 3.804551 17 H 4.301133 4.946532 4.650859 4.985162 5.557601 18 O 4.536392 6.980791 8.780318 9.722459 9.075145 19 C 5.981650 8.423298 10.157487 11.059395 10.492779 20 H 6.392536 8.840977 10.769821 11.734597 11.011812 21 H 6.418641 8.822161 10.427697 11.280177 10.818319 22 H 6.418641 8.822161 10.427697 11.280177 10.818319 23 H 2.336351 4.666183 6.467138 7.452924 6.720513 24 H 2.336351 4.666183 6.467138 7.452924 6.720513 16 17 18 19 20 16 H 0.000000 17 H 2.486383 0.000000 18 O 8.006054 5.959511 0.000000 19 C 9.201252 6.996926 1.446655 0.000000 20 H 10.022281 7.912604 2.025001 1.085598 0.000000 21 H 9.319954 7.047016 2.087561 1.088554 1.788109 22 H 9.319954 7.047016 2.087561 1.088554 1.788109 23 H 6.020086 4.434544 2.573593 3.949291 4.456355 24 H 6.020086 4.434544 2.573593 3.949291 4.456355 21 22 23 24 21 H 0.000000 22 H 1.783474 0.000000 23 H 4.560014 4.198795 0.000000 24 H 4.198795 4.560014 1.773982 0.000000 Stoichiometry C10H10O4 Framework group CS[SG(C10H6O4),X(H4)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707680 -2.491948 0.000000 2 6 0 -1.541595 -2.797650 0.000000 3 6 0 -0.370590 -1.833180 0.000000 4 8 0 -0.877966 -0.510799 0.000000 5 6 0 -0.000000 0.523802 0.000000 6 6 0 -0.583272 1.802198 0.000000 7 6 0 0.216021 2.922850 0.000000 8 6 0 1.615870 2.799087 0.000000 9 6 0 2.182561 1.523176 0.000000 10 6 0 1.389846 0.382871 0.000000 11 1 0 1.856905 -0.591066 0.000000 12 1 0 3.261798 1.417741 0.000000 13 6 0 2.491098 3.972122 0.000000 14 8 0 2.115081 5.133111 0.000000 15 1 0 3.573545 3.742299 0.000000 16 1 0 -0.227276 3.910718 0.000000 17 1 0 -1.663017 1.880755 0.000000 18 8 0 -1.078174 -4.049990 0.000000 19 6 0 -2.068641 -5.104404 0.000000 20 1 0 -1.501707 -6.030205 0.000000 21 1 0 -2.688952 -5.033917 0.891737 22 1 0 -2.688952 -5.033917 -0.891737 23 1 0 0.239895 -2.025311 -0.886991 24 1 0 0.239895 -2.025311 0.886991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3209574 0.2280555 0.2139771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 308 symmetry adapted basis functions of A' symmetry. There are 130 symmetry adapted basis functions of A" symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 815.0182710251 Hartrees. NAtoms= 24 NActive= 24 NUniq= 22 SFac= 1.19D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.30D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 7.25D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261990/Gau-369708.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12743163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1923 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1418 737. Error on total polarization charges = 0.01600 SCF Done: E(RB3LYP) = -688.199352603 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 438 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 437 NOA= 51 NOB= 51 NVA= 386 NVB= 386 **** Warning!!: The largest alpha MO coefficient is 0.18515618D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=6997117146. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 69. 69 vectors produced by pass 0 Test12= 2.85D-14 1.45D-09 XBig12= 2.22D+02 9.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.85D-14 1.45D-09 XBig12= 5.52D+01 1.65D+00. 69 vectors produced by pass 2 Test12= 2.85D-14 1.45D-09 XBig12= 6.44D-01 9.13D-02. 69 vectors produced by pass 3 Test12= 2.85D-14 1.45D-09 XBig12= 3.76D-03 9.32D-03. 69 vectors produced by pass 4 Test12= 2.85D-14 1.45D-09 XBig12= 9.91D-06 4.11D-04. 68 vectors produced by pass 5 Test12= 2.85D-14 1.45D-09 XBig12= 1.90D-08 1.15D-05. 29 vectors produced by pass 6 Test12= 2.85D-14 1.45D-09 XBig12= 3.18D-11 5.84D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.45D-09 XBig12= 5.86D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.53D-15 Solved reduced A of dimension 445 with 69 vectors. Isotropic polarizability for W= 0.000000 185.20 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') (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') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (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 -- -19.18809 -19.18398 -19.13368 -19.12727 -10.32287 Alpha occ. eigenvalues -- -10.26592 -10.26347 -10.25648 -10.23025 -10.20055 Alpha occ. eigenvalues -- -10.19606 -10.19163 -10.19083 -10.18965 -1.13145 Alpha occ. eigenvalues -- -1.10016 -1.05384 -1.04315 -0.88185 -0.80621 Alpha occ. eigenvalues -- -0.77414 -0.76809 -0.72076 -0.65305 -0.63960 Alpha occ. eigenvalues -- -0.59510 -0.57881 -0.56142 -0.53811 -0.52388 Alpha occ. eigenvalues -- -0.50973 -0.49746 -0.48682 -0.48246 -0.46376 Alpha occ. eigenvalues -- -0.45190 -0.44478 -0.43095 -0.42565 -0.41242 Alpha occ. eigenvalues -- -0.41148 -0.39044 -0.38851 -0.37720 -0.35552 Alpha occ. eigenvalues -- -0.34515 -0.32750 -0.30572 -0.28043 -0.27357 Alpha occ. eigenvalues -- -0.25193 Alpha virt. eigenvalues -- -0.07505 -0.03465 -0.01336 -0.00045 0.01108 Alpha virt. eigenvalues -- 0.01827 0.01872 0.02378 0.03146 0.03556 Alpha virt. eigenvalues -- 0.04070 0.04230 0.05282 0.05627 0.06232 Alpha virt. eigenvalues -- 0.06752 0.07275 0.07786 0.08031 0.09295 Alpha virt. eigenvalues -- 0.09781 0.10276 0.11317 0.11644 0.11938 Alpha virt. eigenvalues -- 0.12422 0.13187 0.13327 0.13690 0.13718 Alpha virt. eigenvalues -- 0.14515 0.15283 0.15627 0.16267 0.16464 Alpha virt. eigenvalues -- 0.17343 0.17392 0.18085 0.18675 0.19121 Alpha virt. eigenvalues -- 0.19725 0.20241 0.20341 0.20638 0.21137 Alpha virt. eigenvalues -- 0.21863 0.22161 0.22301 0.22476 0.22728 Alpha virt. eigenvalues -- 0.23468 0.23951 0.24530 0.25466 0.25588 Alpha virt. eigenvalues -- 0.25936 0.26545 0.27209 0.27587 0.27780 Alpha virt. eigenvalues -- 0.28059 0.28955 0.29665 0.30556 0.30624 Alpha virt. eigenvalues -- 0.30985 0.31330 0.32061 0.32740 0.33747 Alpha virt. eigenvalues -- 0.34315 0.35150 0.35675 0.36530 0.37872 Alpha virt. eigenvalues -- 0.38539 0.39682 0.40906 0.41959 0.43842 Alpha virt. eigenvalues -- 0.44691 0.45872 0.46008 0.47356 0.47388 Alpha virt. eigenvalues -- 0.48109 0.49559 0.50171 0.50547 0.51123 Alpha virt. eigenvalues -- 0.51622 0.52001 0.52095 0.54267 0.54561 Alpha virt. eigenvalues -- 0.54897 0.55702 0.56363 0.56967 0.58178 Alpha virt. eigenvalues -- 0.58790 0.60234 0.60755 0.60886 0.63006 Alpha virt. eigenvalues -- 0.63254 0.63424 0.63937 0.65259 0.66375 Alpha virt. eigenvalues -- 0.67496 0.67863 0.68143 0.68854 0.69870 Alpha virt. eigenvalues -- 0.70066 0.70934 0.72578 0.73274 0.74448 Alpha virt. eigenvalues -- 0.74837 0.76362 0.76827 0.77286 0.77769 Alpha virt. eigenvalues -- 0.78133 0.78777 0.80340 0.81714 0.82084 Alpha virt. eigenvalues -- 0.83248 0.83738 0.85480 0.86865 0.87173 Alpha virt. eigenvalues -- 0.87680 0.90250 0.90354 0.92132 0.93643 Alpha virt. eigenvalues -- 0.94357 0.95889 0.98176 0.99413 0.99446 Alpha virt. eigenvalues -- 1.01863 1.02506 1.03606 1.05435 1.05880 Alpha virt. eigenvalues -- 1.06771 1.07593 1.08986 1.09383 1.10956 Alpha virt. eigenvalues -- 1.11500 1.12218 1.13243 1.13898 1.14532 Alpha virt. eigenvalues -- 1.16145 1.17861 1.18218 1.19738 1.20177 Alpha virt. eigenvalues -- 1.22275 1.22441 1.23550 1.24641 1.25486 Alpha virt. eigenvalues -- 1.28219 1.28711 1.30797 1.31844 1.32743 Alpha virt. eigenvalues -- 1.33605 1.34276 1.34720 1.37119 1.38249 Alpha virt. eigenvalues -- 1.41205 1.43345 1.43563 1.45533 1.46762 Alpha virt. eigenvalues -- 1.49491 1.51513 1.52674 1.52952 1.54699 Alpha virt. eigenvalues -- 1.55175 1.55730 1.59133 1.60511 1.61452 Alpha virt. eigenvalues -- 1.62696 1.64445 1.66638 1.70475 1.71075 Alpha virt. eigenvalues -- 1.72003 1.73491 1.74832 1.75786 1.77800 Alpha virt. eigenvalues -- 1.77868 1.78298 1.80288 1.84358 1.86092 Alpha virt. eigenvalues -- 1.86631 1.88407 1.92801 1.94131 1.94276 Alpha virt. eigenvalues -- 1.95872 1.98894 2.01868 2.05902 2.06740 Alpha virt. eigenvalues -- 2.07271 2.11614 2.15061 2.15634 2.17390 Alpha virt. eigenvalues -- 2.19192 2.22596 2.25848 2.26829 2.27101 Alpha virt. eigenvalues -- 2.29076 2.32833 2.35387 2.36089 2.38086 Alpha virt. eigenvalues -- 2.40655 2.44660 2.44758 2.48137 2.49145 Alpha virt. eigenvalues -- 2.53627 2.55847 2.56497 2.61028 2.62119 Alpha virt. eigenvalues -- 2.63582 2.64656 2.65232 2.68669 2.69969 Alpha virt. eigenvalues -- 2.72888 2.73930 2.74491 2.74725 2.76371 Alpha virt. eigenvalues -- 2.77664 2.79745 2.80779 2.84813 2.86899 Alpha virt. eigenvalues -- 2.87640 2.88776 2.92900 2.95866 2.97968 Alpha virt. eigenvalues -- 3.00613 3.07259 3.07912 3.09391 3.10077 Alpha virt. eigenvalues -- 3.10247 3.11361 3.13484 3.13678 3.16961 Alpha virt. eigenvalues -- 3.21331 3.21524 3.24421 3.24657 3.27675 Alpha virt. eigenvalues -- 3.28168 3.30537 3.32193 3.33532 3.34032 Alpha virt. eigenvalues -- 3.35168 3.35209 3.36266 3.38263 3.38951 Alpha virt. eigenvalues -- 3.41465 3.42621 3.43271 3.44829 3.46707 Alpha virt. eigenvalues -- 3.47939 3.48902 3.50886 3.52253 3.54849 Alpha virt. eigenvalues -- 3.57225 3.57454 3.58231 3.59934 3.60004 Alpha virt. eigenvalues -- 3.61359 3.62520 3.63621 3.64278 3.67995 Alpha virt. eigenvalues -- 3.69730 3.71700 3.73915 3.76172 3.76951 Alpha virt. eigenvalues -- 3.81463 3.82868 3.86999 3.89412 3.91868 Alpha virt. eigenvalues -- 3.94857 3.94885 3.96276 3.98653 4.03930 Alpha virt. eigenvalues -- 4.05987 4.09797 4.12641 4.15324 4.16870 Alpha virt. eigenvalues -- 4.18166 4.19623 4.24441 4.34819 4.47244 Alpha virt. eigenvalues -- 4.54470 4.67529 4.79597 4.90902 4.97646 Alpha virt. eigenvalues -- 5.01399 5.03087 5.06247 5.22182 5.25693 Alpha virt. eigenvalues -- 5.27351 5.37409 5.50648 5.71217 6.01016 Alpha virt. eigenvalues -- 6.03419 6.07258 6.75857 6.78383 6.85243 Alpha virt. eigenvalues -- 6.86888 6.90874 6.96536 6.98442 6.99573 Alpha virt. eigenvalues -- 7.00350 7.02819 7.09382 7.12635 7.20595 Alpha virt. eigenvalues -- 7.20909 7.23740 7.24230 7.38318 7.45761 Alpha virt. eigenvalues -- 7.50165 7.55497 23.72953 23.95753 23.98739 Alpha virt. eigenvalues -- 23.99607 24.02892 24.05111 24.11691 24.13757 Alpha virt. eigenvalues -- 24.15584 24.19817 49.96708 49.98684 49.99717 Alpha virt. eigenvalues -- 50.05237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.166355 0.457448 -0.056145 0.042722 -0.015025 0.021992 2 C 0.457448 7.277957 -2.076887 -0.408845 0.260698 0.933253 3 C -0.056145 -2.076887 7.751065 0.553295 -0.421785 -1.137417 4 O 0.042722 -0.408845 0.553295 8.466320 0.335054 -0.949178 5 C -0.015025 0.260698 -0.421785 0.335054 8.936189 -0.972465 6 C 0.021992 0.933253 -1.137417 -0.949178 -0.972465 13.314295 7 C -0.000075 -0.008409 0.162941 0.038577 0.268519 -1.537392 8 C -0.000223 -0.032517 -0.155360 -0.012587 -1.156605 0.678357 9 C 0.001422 -0.058411 0.098484 0.026619 -0.735238 -1.101787 10 C -0.007469 -1.160349 0.935657 0.395926 -0.314255 -3.983991 11 H 0.000068 -0.008645 0.001336 -0.007287 -0.120996 -0.002253 12 H 0.000001 -0.000357 0.002164 -0.000403 0.018589 -0.017605 13 C -0.000041 -0.007799 -0.029818 0.007010 -0.271316 0.257282 14 O -0.000000 -0.000030 -0.000134 0.000009 0.007890 0.007278 15 H -0.000000 0.000030 0.000122 -0.000038 0.015008 -0.009368 16 H 0.000001 0.000068 -0.000121 -0.000708 0.019512 -0.050662 17 H -0.000109 -0.001756 -0.000572 0.008122 -0.110321 0.517851 18 O -0.069322 -0.042991 0.148059 -0.002455 0.008661 0.006273 19 C -0.010507 0.100597 -0.255653 -0.003025 0.013184 0.019032 20 H 0.001642 -0.003372 0.020572 -0.000001 -0.000274 -0.000025 21 H -0.002061 -0.000740 -0.006119 0.000036 -0.000528 -0.000194 22 H -0.002061 -0.000740 -0.006119 0.000036 -0.000528 -0.000194 23 H -0.002040 -0.044436 0.450190 -0.030409 -0.071725 -0.023510 24 H -0.002040 -0.044436 0.450190 -0.030409 -0.071725 -0.023510 7 8 9 10 11 12 1 O -0.000075 -0.000223 0.001422 -0.007469 0.000068 0.000001 2 C -0.008409 -0.032517 -0.058411 -1.160349 -0.008645 -0.000357 3 C 0.162941 -0.155360 0.098484 0.935657 0.001336 0.002164 4 O 0.038577 -0.012587 0.026619 0.395926 -0.007287 -0.000403 5 C 0.268519 -1.156605 -0.735238 -0.314255 -0.120996 0.018589 6 C -1.537392 0.678357 -1.101787 -3.983991 -0.002253 -0.017605 7 C 7.449419 0.049022 -0.211006 -0.048406 -0.010183 0.014869 8 C 0.049022 6.829913 0.534449 -0.609356 0.016860 -0.089715 9 C -0.211006 0.534449 6.146517 1.454327 -0.002820 0.410835 10 C -0.048406 -0.609356 1.454327 9.058688 0.476201 0.011195 11 H -0.010183 0.016860 -0.002820 0.476201 0.533767 -0.005364 12 H 0.014869 -0.089715 0.410835 0.011195 -0.005364 0.539755 13 C 0.058600 -0.477814 -0.348399 0.010452 0.004528 -0.011874 14 O -0.160750 0.031966 0.050674 0.008645 -0.000002 0.000305 15 H -0.037972 -0.171168 0.108646 0.043570 0.000032 0.007796 16 H 0.454931 -0.073540 0.007899 -0.001038 0.000087 -0.000340 17 H -0.112135 0.036370 0.001493 0.012851 -0.000280 0.000085 18 O -0.000404 -0.000538 -0.001030 0.007528 -0.000052 0.000002 19 C -0.000429 -0.000308 -0.001849 -0.028799 -0.000037 0.000001 20 H 0.000002 0.000002 -0.000002 0.000295 0.000000 0.000000 21 H -0.000005 -0.000006 0.000007 0.000042 -0.000000 0.000000 22 H -0.000005 -0.000006 0.000007 0.000042 -0.000000 0.000000 23 H 0.000457 -0.001045 0.014174 0.057421 -0.001311 0.000043 24 H 0.000457 -0.001045 0.014174 0.057421 -0.001311 0.000043 13 14 15 16 17 18 1 O -0.000041 -0.000000 -0.000000 0.000001 -0.000109 -0.069322 2 C -0.007799 -0.000030 0.000030 0.000068 -0.001756 -0.042991 3 C -0.029818 -0.000134 0.000122 -0.000121 -0.000572 0.148059 4 O 0.007010 0.000009 -0.000038 -0.000708 0.008122 -0.002455 5 C -0.271316 0.007890 0.015008 0.019512 -0.110321 0.008661 6 C 0.257282 0.007278 -0.009368 -0.050662 0.517851 0.006273 7 C 0.058600 -0.160750 -0.037972 0.454931 -0.112135 -0.000404 8 C -0.477814 0.031966 -0.171168 -0.073540 0.036370 -0.000538 9 C -0.348399 0.050674 0.108646 0.007899 0.001493 -0.001030 10 C 0.010452 0.008645 0.043570 -0.001038 0.012851 0.007528 11 H 0.004528 -0.000002 0.000032 0.000087 -0.000280 -0.000052 12 H -0.011874 0.000305 0.007796 -0.000340 0.000085 0.000002 13 C 5.809738 0.352976 0.398497 -0.016218 0.003290 -0.000072 14 O 0.352976 8.265900 -0.069653 0.006760 0.000125 -0.000000 15 H 0.398497 -0.069653 0.606768 0.000112 0.000026 0.000000 16 H -0.016218 0.006760 0.000112 0.533644 -0.005576 0.000000 17 H 0.003290 0.000125 0.000026 -0.005576 0.532730 -0.000004 18 O -0.000072 -0.000000 0.000000 0.000000 -0.000004 8.274990 19 C -0.000034 0.000000 0.000000 0.000000 0.000004 0.184552 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.041241 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031180 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.031180 23 H -0.000384 0.000000 0.000000 -0.000001 0.000098 0.007100 24 H -0.000384 0.000000 0.000000 -0.000001 0.000098 0.007100 19 20 21 22 23 24 1 O -0.010507 0.001642 -0.002061 -0.002061 -0.002040 -0.002040 2 C 0.100597 -0.003372 -0.000740 -0.000740 -0.044436 -0.044436 3 C -0.255653 0.020572 -0.006119 -0.006119 0.450190 0.450190 4 O -0.003025 -0.000001 0.000036 0.000036 -0.030409 -0.030409 5 C 0.013184 -0.000274 -0.000528 -0.000528 -0.071725 -0.071725 6 C 0.019032 -0.000025 -0.000194 -0.000194 -0.023510 -0.023510 7 C -0.000429 0.000002 -0.000005 -0.000005 0.000457 0.000457 8 C -0.000308 0.000002 -0.000006 -0.000006 -0.001045 -0.001045 9 C -0.001849 -0.000002 0.000007 0.000007 0.014174 0.014174 10 C -0.028799 0.000295 0.000042 0.000042 0.057421 0.057421 11 H -0.000037 0.000000 -0.000000 -0.000000 -0.001311 -0.001311 12 H 0.000001 0.000000 0.000000 0.000000 0.000043 0.000043 13 C -0.000034 0.000000 -0.000000 -0.000000 -0.000384 -0.000384 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 17 H 0.000004 0.000000 0.000000 0.000000 0.000098 0.000098 18 O 0.184552 -0.041241 -0.031180 -0.031180 0.007100 0.007100 19 C 4.864668 0.397840 0.419383 0.419383 -0.000437 -0.000437 20 H 0.397840 0.521896 -0.024721 -0.024721 0.000007 0.000007 21 H 0.419383 -0.024721 0.525523 -0.032850 -0.000059 0.000165 22 H 0.419383 -0.024721 -0.032850 0.525523 0.000165 -0.000059 23 H -0.000437 0.000007 -0.000059 0.000165 0.512206 -0.042826 24 H -0.000437 0.000007 0.000165 -0.000059 -0.042826 0.512206 Mulliken charges: 1 1 O -0.524533 2 C 0.870668 3 C -0.427946 4 O -0.428381 5 C 0.379482 6 C 0.053937 7 C -0.370624 8 C 0.604893 9 C -0.409184 10 C -0.376599 11 H 0.127662 12 H 0.119976 13 C 0.261779 14 O -0.501959 15 H 0.107590 16 H 0.125191 17 H 0.117612 18 O -0.423793 19 C -0.117128 20 H 0.152095 21 H 0.153309 22 H 0.153309 23 H 0.176322 24 H 0.176322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.524533 2 C 0.870668 3 C -0.075301 4 O -0.428381 5 C 0.379482 6 C 0.171549 7 C -0.245433 8 C 0.604893 9 C -0.289207 10 C -0.248937 13 C 0.369369 14 O -0.501959 18 O -0.423793 19 C 0.341584 APT charges: 1 1 O -0.954646 2 C 1.556508 3 C 0.547243 4 O -1.318875 5 C 1.109620 6 C -0.342394 7 C 0.204892 8 C -0.716276 9 C 0.271978 10 C -0.386076 11 H 0.083759 12 H 0.062652 13 C 1.518290 14 O -1.149054 15 H -0.063788 16 H 0.083938 17 H 0.074362 18 O -1.113397 19 C 0.556569 20 H 0.013083 21 H -0.011199 22 H -0.011199 23 H -0.007995 24 H -0.007995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.954646 2 C 1.556508 3 C 0.531252 4 O -1.318875 5 C 1.109620 6 C -0.268033 7 C 0.288830 8 C -0.716276 9 C 0.334630 10 C -0.302317 13 C 1.454502 14 O -1.149054 18 O -1.113397 19 C 0.547256 Electronic spatial extent (au): = 4735.7339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1770 Y= -8.3349 Z= 0.0000 Tot= 8.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4201 YY= -93.6706 ZZ= -81.6679 XY= -8.1893 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8327 YY= -7.4177 ZZ= 4.5850 XY= -8.1893 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4078 YYY= -359.2942 ZZZ= 0.0000 XYY= -119.3761 XXY= -10.2688 XXZ= 0.0000 XZZ= -8.6409 YZZ= -16.9434 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1439.8951 YYYY= -5145.3952 ZZZZ= -97.9325 XXXY= -1008.6193 XXXZ= 0.0000 YYYX= -1175.2919 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1035.7840 XXZZ= -257.9781 YYZZ= -776.1806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -322.9019 N-N= 8.150182710251D+02 E-N=-3.238845542555D+03 KE= 6.855459014020D+02 Symmetry A' KE= 6.580534876358D+02 Symmetry A" KE= 2.749241376619D+01 Exact polarizability: 195.235 33.820 255.363 -0.000 -0.000 104.995 Approx polarizability: 229.164 24.176 277.533 -0.000 0.000 122.232 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8528 -0.0007 -0.0005 -0.0003 1.0730 1.4266 Low frequencies --- 28.3706 31.2631 73.4116 Diagonal vibrational polarizability: 31.3601762 71.3690116 86.4378583 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 -- 28.2840 31.2558 73.4074 Red. masses -- 5.3644 6.0962 5.4727 Frc consts -- 0.0025 0.0035 0.0174 IR Inten -- 0.1868 0.8828 0.5931 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.15 -0.00 -0.00 0.39 -0.08 -0.14 -0.00 2 6 0.00 -0.00 -0.04 -0.00 -0.00 0.07 -0.04 0.00 -0.00 3 6 0.00 -0.00 -0.15 -0.00 0.00 -0.10 -0.13 0.11 -0.00 4 8 0.00 -0.00 -0.16 -0.00 0.00 -0.21 -0.18 0.10 -0.00 5 6 0.00 -0.00 -0.12 -0.00 0.00 -0.15 -0.14 0.07 -0.00 6 6 0.00 -0.00 0.01 -0.00 0.00 -0.23 -0.06 0.11 0.00 7 6 -0.00 -0.00 0.08 0.00 0.00 -0.14 0.01 0.06 0.00 8 6 -0.00 0.00 0.01 0.00 -0.00 0.03 0.01 -0.03 0.00 9 6 0.00 0.00 -0.14 -0.00 -0.00 0.09 -0.08 -0.06 -0.00 10 6 0.00 0.00 -0.20 -0.00 -0.00 0.00 -0.15 -0.01 -0.00 11 1 0.00 0.00 -0.32 -0.00 -0.00 0.05 -0.20 -0.03 -0.00 12 1 0.00 0.00 -0.20 -0.00 -0.00 0.21 -0.08 -0.13 -0.00 13 6 -0.00 0.00 0.09 0.00 -0.00 0.15 0.11 -0.10 0.00 14 8 -0.00 0.00 0.24 0.00 -0.00 0.13 0.21 -0.06 -0.00 15 1 -0.00 0.00 0.01 0.00 -0.00 0.27 0.08 -0.20 0.00 16 1 -0.00 -0.00 0.19 0.00 0.00 -0.20 0.07 0.09 0.00 17 1 0.00 -0.00 0.07 -0.00 0.00 -0.35 -0.06 0.18 0.00 18 8 -0.00 -0.00 0.19 0.00 0.00 -0.15 0.13 0.06 0.00 19 6 -0.00 0.00 0.29 0.00 -0.00 0.07 0.29 -0.09 0.00 20 1 -0.00 -0.00 0.48 0.00 -0.00 -0.16 0.44 0.00 0.00 21 1 -0.06 0.14 0.24 0.26 -0.06 0.26 0.28 -0.18 0.00 22 1 0.06 -0.14 0.24 -0.26 0.06 0.26 0.28 -0.18 -0.00 23 1 -0.06 -0.03 -0.19 -0.03 -0.09 -0.10 -0.12 0.14 0.00 24 1 0.06 0.03 -0.19 0.03 0.09 -0.10 -0.12 0.14 -0.00 4 5 6 A" A" A" Frequencies -- 88.9013 129.1966 135.1951 Red. masses -- 4.8619 1.4338 2.1713 Frc consts -- 0.0226 0.0141 0.0234 IR Inten -- 3.5175 0.2662 7.6877 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.02 0.00 0.00 0.07 -0.00 0.00 0.02 2 6 -0.00 0.00 0.11 0.00 -0.00 0.04 -0.00 0.00 -0.05 3 6 -0.00 0.00 0.26 0.00 -0.00 0.01 0.00 -0.00 -0.12 4 8 -0.00 0.00 0.09 0.00 -0.00 -0.08 -0.00 -0.00 0.16 5 6 -0.00 0.00 -0.05 0.00 -0.00 -0.04 -0.00 -0.00 0.07 6 6 -0.00 0.00 -0.13 0.00 -0.00 0.02 -0.00 0.00 -0.04 7 6 0.00 0.00 -0.16 0.00 -0.00 0.06 -0.00 -0.00 -0.11 8 6 0.00 -0.00 -0.16 0.00 0.00 0.04 0.00 -0.00 -0.07 9 6 -0.00 -0.00 -0.17 0.00 0.00 0.01 -0.00 -0.00 0.01 10 6 -0.00 -0.00 -0.10 0.00 0.00 -0.04 -0.00 -0.00 0.08 11 1 -0.00 -0.00 -0.05 0.00 0.00 -0.08 -0.00 -0.00 0.15 12 1 -0.00 -0.00 -0.18 0.00 0.00 0.00 -0.00 -0.00 0.03 13 6 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 -0.04 14 8 0.00 -0.00 0.28 -0.00 0.00 -0.06 0.00 -0.00 0.09 15 1 0.00 -0.00 -0.15 -0.00 0.00 0.08 0.00 -0.00 -0.11 16 1 0.00 0.00 -0.18 -0.00 -0.00 0.09 -0.00 -0.00 -0.19 17 1 0.00 0.00 -0.13 0.00 -0.00 0.03 -0.00 -0.00 -0.07 18 8 0.00 0.00 0.09 -0.00 -0.00 0.03 -0.00 0.00 -0.08 19 6 0.00 -0.00 -0.18 -0.00 0.00 -0.07 0.00 -0.00 0.06 20 1 0.00 0.00 -0.15 -0.00 -0.00 0.45 0.00 0.00 0.53 21 1 -0.17 -0.07 -0.29 -0.40 0.27 -0.37 -0.22 0.32 -0.12 22 1 0.17 0.07 -0.29 0.40 -0.27 -0.37 0.22 -0.32 -0.12 23 1 0.14 -0.06 0.37 0.02 -0.06 0.04 -0.16 0.14 -0.26 24 1 -0.14 0.06 0.37 -0.02 0.06 0.04 0.16 -0.14 -0.26 7 8 9 A" A' A" Frequencies -- 167.7413 184.9760 197.6418 Red. masses -- 2.5614 6.5585 3.3343 Frc consts -- 0.0425 0.1322 0.0767 IR Inten -- 14.4299 14.6275 11.0918 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.04 0.18 0.02 0.00 0.00 0.00 -0.03 2 6 -0.00 -0.00 0.06 0.16 -0.06 0.00 0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.19 0.15 -0.05 -0.00 0.00 0.00 0.07 4 8 0.00 0.00 0.06 0.01 -0.08 -0.00 -0.00 -0.00 0.19 5 6 0.00 -0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.00 -0.05 6 6 0.00 -0.00 -0.04 -0.15 -0.01 0.00 -0.00 0.00 -0.06 7 6 0.00 -0.00 -0.04 -0.19 0.04 0.00 -0.00 -0.00 -0.05 8 6 0.00 0.00 0.01 -0.18 0.08 -0.00 -0.00 -0.00 0.04 9 6 0.00 0.00 0.02 -0.16 0.09 0.00 -0.00 -0.00 -0.08 10 6 0.00 0.00 -0.01 -0.10 0.07 0.00 -0.00 -0.00 -0.19 11 1 0.00 0.00 -0.02 -0.05 0.09 0.00 -0.00 -0.00 -0.26 12 1 0.00 0.00 0.04 -0.16 0.13 0.00 -0.00 -0.00 -0.05 13 6 -0.00 0.00 0.05 0.03 -0.07 -0.00 -0.00 -0.00 0.27 14 8 -0.00 0.00 -0.02 0.36 0.04 0.00 0.00 -0.00 -0.13 15 1 -0.00 0.00 0.16 -0.03 -0.35 -0.00 -0.00 -0.00 0.83 16 1 0.00 -0.00 -0.06 -0.25 0.01 -0.00 -0.00 -0.00 -0.02 17 1 0.00 -0.00 -0.06 -0.15 -0.05 -0.00 -0.00 0.00 -0.03 18 8 -0.00 0.00 0.22 0.04 -0.10 0.00 0.00 -0.00 -0.07 19 6 0.00 -0.00 -0.14 -0.17 0.07 -0.00 -0.00 0.00 0.04 20 1 0.00 -0.00 -0.39 -0.34 -0.04 -0.00 -0.00 0.00 0.09 21 1 -0.05 -0.27 -0.16 -0.15 0.20 -0.00 0.03 0.07 0.06 22 1 0.05 0.27 -0.16 -0.15 0.20 0.00 -0.03 -0.07 0.06 23 1 -0.28 0.08 -0.40 0.16 0.00 -0.00 -0.02 0.08 0.04 24 1 0.28 -0.08 -0.40 0.16 0.00 0.00 0.02 -0.08 0.04 10 11 12 A' A' A" Frequencies -- 209.8283 274.0899 328.5495 Red. masses -- 7.4993 4.8317 3.5746 Frc consts -- 0.1945 0.2139 0.2273 IR Inten -- 0.6404 30.1922 10.8797 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 -0.21 -0.00 -0.07 0.27 -0.00 -0.00 -0.00 -0.01 2 6 -0.17 -0.14 -0.00 -0.10 0.12 -0.00 -0.00 0.00 0.01 3 6 -0.11 -0.12 0.00 0.02 -0.05 0.00 -0.00 0.00 0.03 4 8 0.07 -0.03 0.00 0.10 -0.06 0.00 0.00 0.00 0.14 5 6 0.09 -0.00 -0.00 0.08 -0.08 -0.00 0.00 -0.00 -0.13 6 6 0.07 0.00 -0.00 -0.03 -0.13 0.00 0.00 -0.00 -0.23 7 6 0.00 0.07 -0.00 -0.14 -0.07 0.00 -0.00 -0.00 0.14 8 6 0.02 0.19 0.00 -0.13 -0.00 0.00 -0.00 -0.00 0.28 9 6 0.04 0.19 -0.00 -0.04 0.04 -0.00 0.00 0.00 0.08 10 6 0.11 0.12 -0.00 0.07 -0.03 -0.00 0.00 -0.00 -0.11 11 1 0.18 0.15 -0.00 0.13 -0.00 -0.00 0.00 -0.00 -0.18 12 1 0.05 0.23 -0.00 -0.03 0.15 -0.00 0.00 0.00 0.04 13 6 0.07 0.19 0.00 -0.06 -0.07 0.00 -0.00 -0.00 -0.13 14 8 0.19 0.23 -0.00 0.10 -0.02 -0.00 0.00 -0.00 0.01 15 1 0.05 0.10 0.00 -0.08 -0.20 0.00 -0.00 -0.00 -0.71 16 1 -0.10 0.03 -0.00 -0.22 -0.10 0.00 -0.00 -0.00 0.16 17 1 0.07 -0.03 0.00 -0.04 -0.26 0.00 0.00 -0.00 -0.44 18 8 -0.13 -0.14 -0.00 -0.09 0.15 -0.00 0.00 0.00 -0.01 19 6 -0.03 -0.25 0.00 0.21 -0.09 0.00 -0.00 0.00 0.00 20 1 0.08 -0.18 0.00 0.47 0.06 0.00 -0.00 0.00 0.01 21 1 -0.04 -0.32 0.00 0.19 -0.29 0.01 0.01 0.01 0.01 22 1 -0.04 -0.32 -0.00 0.19 -0.29 -0.01 -0.01 -0.01 0.01 23 1 -0.13 -0.18 0.00 -0.00 -0.11 -0.00 -0.06 0.06 -0.03 24 1 -0.13 -0.18 -0.00 -0.00 -0.11 0.00 0.06 -0.06 -0.03 13 14 15 A' A" A' Frequencies -- 351.9543 432.8505 445.7433 Red. masses -- 5.0796 2.9382 8.5640 Frc consts -- 0.3707 0.3243 1.0025 IR Inten -- 9.5335 1.0469 1.0436 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 -0.25 0.00 0.00 -0.00 -0.01 0.04 0.11 0.00 2 6 -0.05 0.05 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 3 6 -0.09 0.04 -0.00 -0.00 0.00 0.01 -0.07 -0.06 -0.00 4 8 0.04 0.02 -0.00 0.00 0.00 0.01 -0.23 -0.16 0.00 5 6 0.13 -0.07 0.00 0.00 0.00 -0.01 -0.15 -0.23 -0.00 6 6 0.03 -0.14 0.00 -0.00 0.00 0.18 0.04 -0.19 0.00 7 6 -0.10 -0.07 -0.00 -0.00 0.00 -0.19 0.11 -0.21 -0.00 8 6 -0.10 -0.00 -0.00 -0.00 -0.00 0.04 0.13 0.02 0.00 9 6 0.01 0.04 -0.00 0.00 0.00 0.23 -0.04 -0.13 0.00 10 6 0.13 -0.05 0.00 0.00 0.00 -0.22 -0.12 -0.15 -0.00 11 1 0.20 -0.02 0.00 0.00 0.00 -0.45 -0.05 -0.12 -0.00 12 1 0.02 0.17 0.00 0.00 0.00 0.49 -0.05 -0.32 0.00 13 6 -0.06 -0.04 0.00 -0.00 -0.00 -0.06 0.04 0.31 -0.00 14 8 0.06 -0.00 -0.00 -0.00 -0.00 0.03 0.09 0.36 0.00 15 1 -0.08 -0.13 0.00 -0.00 -0.00 -0.22 0.05 0.37 -0.00 16 1 -0.19 -0.11 -0.00 -0.00 0.00 -0.47 -0.01 -0.26 -0.00 17 1 0.02 -0.29 0.00 -0.00 -0.00 0.34 0.05 -0.04 0.00 18 8 0.13 0.14 0.00 -0.00 -0.00 -0.01 0.06 0.06 0.00 19 6 0.00 0.30 0.00 -0.00 -0.00 0.00 0.06 0.12 -0.00 20 1 -0.17 0.20 -0.00 -0.00 -0.00 0.00 0.01 0.09 -0.00 21 1 0.00 0.43 -0.01 0.00 0.00 0.00 0.06 0.15 -0.00 22 1 0.00 0.43 0.01 -0.00 -0.00 0.00 0.06 0.15 0.00 23 1 -0.09 -0.02 0.00 -0.01 -0.02 0.01 -0.05 -0.00 -0.00 24 1 -0.09 -0.02 -0.00 0.01 0.02 0.01 -0.05 -0.00 0.00 16 17 18 A' A" A" Frequencies -- 506.3844 520.8688 611.8766 Red. masses -- 5.4074 2.4753 2.8731 Frc consts -- 0.8170 0.3957 0.6338 IR Inten -- 2.3376 25.9333 11.7489 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 2 6 -0.09 0.04 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.35 3 6 0.15 -0.23 0.00 0.00 -0.00 -0.01 0.00 0.00 0.06 4 8 0.22 -0.21 0.00 0.00 -0.00 -0.07 0.00 0.00 -0.05 5 6 -0.14 0.06 -0.00 -0.00 0.00 0.25 -0.00 0.00 0.00 6 6 -0.12 0.11 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 7 6 0.07 0.03 0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.00 8 6 0.08 -0.00 -0.00 0.00 -0.00 0.20 0.00 -0.00 -0.01 9 6 -0.02 -0.03 0.00 0.00 -0.00 -0.11 0.00 -0.00 0.00 10 6 -0.17 0.11 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 11 1 -0.28 0.05 0.00 -0.00 0.00 -0.39 -0.00 -0.00 -0.05 12 1 -0.03 -0.18 0.00 0.00 -0.00 -0.51 0.00 -0.00 -0.04 13 6 0.07 0.02 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 14 8 -0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.08 0.09 0.00 0.00 0.00 -0.14 -0.00 0.00 0.02 16 1 0.17 0.08 0.00 0.00 -0.00 -0.52 0.00 -0.00 0.01 17 1 -0.11 0.30 0.00 -0.00 0.00 -0.41 -0.00 0.00 -0.01 18 8 0.00 0.12 0.00 0.00 0.00 0.00 -0.00 0.00 -0.12 19 6 0.07 0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.07 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 21 1 0.06 0.13 -0.00 -0.00 -0.00 -0.00 0.06 0.08 0.04 22 1 0.06 0.13 0.00 0.00 0.00 -0.00 -0.06 -0.08 0.04 23 1 0.09 -0.39 -0.01 0.03 -0.04 0.02 -0.54 -0.17 -0.29 24 1 0.09 -0.39 0.01 -0.03 0.04 0.02 0.54 0.17 -0.29 19 20 21 A' A' A' Frequencies -- 625.5819 653.5328 715.5887 Red. masses -- 6.7920 7.2405 4.7974 Frc consts -- 1.5661 1.8220 1.4474 IR Inten -- 27.3075 13.9724 64.2456 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.09 -0.00 0.02 0.08 0.00 0.00 -0.19 0.00 2 6 -0.02 -0.05 0.00 -0.01 -0.04 -0.00 0.08 0.12 -0.00 3 6 -0.09 -0.15 0.00 -0.13 -0.04 -0.00 0.25 0.17 0.00 4 8 -0.13 -0.13 -0.00 -0.16 -0.06 0.00 -0.04 -0.01 -0.00 5 6 0.02 -0.17 0.00 -0.09 -0.02 0.00 -0.04 -0.08 0.00 6 6 0.29 0.02 0.00 -0.17 -0.14 -0.00 0.04 -0.12 -0.00 7 6 0.02 0.26 0.00 0.02 -0.26 0.00 0.00 -0.09 0.00 8 6 -0.01 0.20 0.00 0.10 0.06 -0.00 0.04 0.08 -0.00 9 6 -0.26 0.16 -0.00 0.26 0.26 0.00 -0.11 0.07 0.00 10 6 -0.00 -0.05 0.00 0.03 0.40 -0.00 -0.06 0.04 -0.00 11 1 0.28 0.08 -0.00 0.08 0.42 0.00 0.09 0.11 -0.00 12 1 -0.26 0.22 -0.00 0.26 0.21 0.00 -0.12 -0.01 0.00 13 6 0.21 -0.04 -0.00 0.13 -0.07 0.00 0.16 0.02 -0.00 14 8 -0.11 -0.18 0.00 -0.04 -0.16 -0.00 -0.05 -0.06 0.00 15 1 0.22 0.05 0.00 0.14 -0.03 -0.00 0.18 0.11 0.00 16 1 -0.21 0.15 -0.00 -0.02 -0.28 0.00 -0.17 -0.17 0.00 17 1 0.29 0.01 -0.00 -0.16 0.01 0.00 0.04 -0.11 -0.00 18 8 0.07 -0.01 -0.00 0.06 -0.03 0.00 -0.20 0.14 0.00 19 6 0.05 0.08 0.00 0.02 0.03 -0.00 -0.05 -0.05 -0.00 20 1 -0.05 0.02 0.00 -0.07 -0.02 -0.00 0.28 0.14 -0.00 21 1 0.05 0.14 -0.00 0.03 0.09 -0.00 -0.06 -0.26 0.01 22 1 0.05 0.14 0.00 0.03 0.09 0.00 -0.06 -0.26 -0.01 23 1 -0.09 -0.14 0.00 -0.11 -0.00 0.00 0.27 0.28 -0.01 24 1 -0.09 -0.14 -0.00 -0.11 -0.00 -0.00 0.27 0.28 0.01 22 23 24 A" A' A" Frequencies -- 734.3982 803.3532 821.7337 Red. masses -- 3.2179 5.1807 1.2878 Frc consts -- 1.0226 1.9699 0.5124 IR Inten -- 0.5597 6.8082 17.2934 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 -0.04 0.07 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.02 3 6 -0.00 -0.00 -0.00 -0.10 0.10 -0.00 0.00 -0.00 -0.01 4 8 0.00 0.00 -0.03 0.21 0.13 0.00 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.25 0.06 0.05 -0.00 -0.00 -0.00 0.05 6 6 0.00 0.00 -0.12 -0.16 -0.09 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.16 -0.12 -0.10 0.00 0.00 0.00 0.04 8 6 -0.00 -0.00 -0.23 0.06 0.05 -0.00 -0.00 -0.00 0.01 9 6 0.00 -0.00 0.16 -0.15 -0.05 -0.00 0.00 0.00 -0.07 10 6 0.00 -0.00 -0.12 -0.07 -0.07 -0.00 0.00 0.00 -0.11 11 1 -0.00 -0.00 -0.57 -0.15 -0.10 0.00 0.00 0.00 0.72 12 1 0.00 0.00 0.24 -0.16 -0.18 0.00 0.00 0.00 0.49 13 6 -0.00 -0.00 -0.04 0.32 0.10 -0.00 -0.00 -0.00 0.01 14 8 0.00 0.00 0.01 -0.07 -0.03 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.22 0.36 0.32 0.00 -0.00 -0.00 -0.05 16 1 0.00 0.00 0.23 -0.27 -0.17 -0.00 0.00 0.00 -0.26 17 1 -0.00 0.00 -0.56 -0.17 -0.29 -0.00 0.00 0.00 -0.37 18 8 0.00 -0.00 0.00 0.14 -0.08 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.22 -0.18 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.02 0.08 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.02 0.08 0.00 -0.00 -0.00 0.00 23 1 0.02 -0.02 0.01 -0.11 -0.00 0.01 0.01 0.00 -0.00 24 1 -0.02 0.02 0.01 -0.11 -0.00 -0.01 -0.01 -0.00 -0.00 25 26 27 A" A' A' Frequencies -- 849.6569 862.3542 925.6031 Red. masses -- 1.6425 5.8549 4.9392 Frc consts -- 0.6986 2.5653 2.4932 IR Inten -- 86.5898 79.7842 8.7518 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.08 0.05 0.00 -0.23 0.07 0.00 2 6 0.00 0.00 0.01 -0.06 0.02 -0.00 -0.14 0.07 0.00 3 6 0.00 -0.00 -0.01 0.02 0.09 0.00 0.30 0.08 -0.00 4 8 -0.00 -0.00 -0.03 0.14 0.07 -0.00 -0.12 -0.08 0.00 5 6 0.00 -0.00 0.15 -0.04 -0.02 0.00 -0.05 -0.05 -0.00 6 6 -0.00 0.00 -0.13 0.26 -0.09 -0.00 -0.03 0.02 0.00 7 6 -0.00 0.00 -0.09 0.23 -0.19 -0.00 -0.04 0.08 -0.00 8 6 0.00 -0.00 0.06 -0.00 0.02 0.00 -0.01 -0.01 -0.00 9 6 0.00 -0.00 -0.03 -0.21 0.06 -0.00 0.10 -0.00 0.00 10 6 0.00 -0.00 -0.07 -0.19 0.18 -0.00 0.08 -0.05 0.00 11 1 0.00 -0.00 0.25 -0.10 0.24 0.00 0.16 -0.02 -0.00 12 1 0.00 0.00 0.21 -0.25 -0.13 0.00 0.11 0.10 -0.00 13 6 0.00 0.00 0.02 -0.22 -0.08 -0.00 0.02 0.01 0.00 14 8 -0.00 0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.17 -0.26 -0.27 -0.00 0.02 0.03 -0.00 16 1 -0.00 0.00 0.57 0.11 -0.26 0.00 -0.01 0.10 0.00 17 1 -0.00 -0.00 0.69 0.30 0.18 0.00 -0.04 0.01 -0.00 18 8 0.00 0.00 -0.00 0.13 -0.05 0.00 0.22 -0.04 0.00 19 6 -0.00 0.00 -0.00 -0.04 -0.08 0.00 -0.07 -0.14 -0.00 20 1 0.00 0.00 0.00 -0.21 -0.18 -0.00 -0.39 -0.34 -0.00 21 1 0.00 0.00 0.00 -0.03 0.07 -0.00 -0.04 0.15 -0.01 22 1 -0.00 -0.00 0.00 -0.03 0.07 0.00 -0.04 0.15 0.01 23 1 0.01 -0.00 -0.00 0.01 0.06 0.00 0.31 0.24 -0.03 24 1 -0.01 0.00 -0.00 0.01 0.06 -0.00 0.31 0.24 0.03 28 29 30 A" A' A" Frequencies -- 964.5708 986.6739 990.9427 Red. masses -- 1.3428 6.6006 1.3487 Frc consts -- 0.7361 3.7860 0.7803 IR Inten -- 0.0002 15.1094 0.1286 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.09 -0.06 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 0.12 0.22 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.01 -0.22 0.02 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.06 -0.15 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.03 -0.06 -0.00 0.00 0.00 -0.01 6 6 0.00 -0.00 0.03 -0.01 0.02 0.00 -0.00 -0.00 0.10 7 6 0.00 -0.00 -0.03 -0.01 0.07 -0.00 0.00 -0.00 -0.13 8 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.13 0.05 0.00 -0.00 -0.00 0.00 0.05 10 6 -0.00 0.00 0.10 -0.00 0.01 0.00 0.00 -0.00 -0.03 11 1 -0.00 0.00 -0.52 -0.04 -0.02 -0.00 0.00 0.00 0.15 12 1 -0.00 -0.00 0.75 0.06 0.02 0.00 -0.00 0.00 -0.26 13 6 0.00 0.00 0.05 -0.02 -0.01 -0.00 0.00 -0.00 0.03 14 8 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 15 1 0.00 0.00 -0.25 -0.02 -0.01 0.00 0.00 0.00 -0.14 16 1 -0.00 -0.00 0.21 0.06 0.10 0.00 0.00 -0.00 0.73 17 1 0.00 -0.00 -0.18 -0.01 0.09 -0.00 0.00 0.00 -0.57 18 8 -0.00 -0.00 0.00 0.20 0.28 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.30 -0.28 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.05 -0.06 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.19 -0.29 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.19 -0.29 -0.05 -0.00 -0.00 0.00 23 1 -0.02 -0.01 -0.00 -0.27 -0.24 0.02 0.00 0.01 0.00 24 1 0.02 0.01 -0.00 -0.27 -0.24 -0.02 -0.00 -0.01 0.00 31 32 33 A' A" A" Frequencies -- 1021.9225 1035.9323 1036.2570 Red. masses -- 2.5925 1.9036 1.9146 Frc consts -- 1.5951 1.2036 1.2113 IR Inten -- 0.8187 0.0443 2.5583 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.03 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.00 -0.00 0.14 3 6 0.01 -0.00 -0.00 0.00 0.00 0.14 0.00 0.00 -0.15 4 8 -0.00 0.01 0.00 0.00 -0.00 -0.04 0.00 -0.00 0.04 5 6 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 6 6 0.17 -0.09 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 7 6 -0.14 0.13 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.03 8 6 -0.00 -0.02 -0.00 -0.00 0.00 0.08 0.00 0.00 0.08 9 6 0.16 -0.09 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.04 10 6 -0.15 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 11 1 -0.46 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 12 1 0.13 -0.40 -0.00 0.00 0.00 0.16 -0.00 0.00 0.18 13 6 0.01 -0.00 0.00 -0.00 0.00 -0.17 -0.00 -0.00 -0.16 14 8 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.04 15 1 0.01 0.03 0.00 -0.00 -0.00 0.69 -0.00 -0.00 0.62 16 1 -0.45 -0.01 0.00 -0.00 -0.00 0.18 0.00 -0.00 0.17 17 1 0.14 -0.48 -0.00 0.00 0.00 -0.07 -0.00 0.00 -0.06 18 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 19 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 21 1 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 22 1 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 23 1 0.00 -0.02 -0.00 -0.40 0.07 -0.16 0.44 -0.08 0.18 24 1 0.00 -0.02 0.00 0.40 -0.07 -0.16 -0.44 0.08 0.18 34 35 36 A' A' A" Frequencies -- 1088.9656 1135.6446 1168.3613 Red. masses -- 6.3895 1.2923 1.2724 Frc consts -- 4.4642 0.9820 1.0233 IR Inten -- 210.4465 38.8202 1.3990 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.17 0.42 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 4 8 0.18 -0.30 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.07 -0.17 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.03 0.01 -0.00 0.04 0.05 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.14 -0.00 -0.03 -0.05 0.00 -0.00 0.00 0.00 8 6 0.01 -0.01 -0.00 -0.01 0.06 -0.00 0.00 0.00 -0.00 9 6 0.07 0.00 0.00 0.07 0.02 0.00 -0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.00 -0.01 -0.08 -0.00 0.00 0.00 0.00 11 1 0.15 0.09 0.00 -0.26 -0.21 0.00 0.00 0.00 -0.00 12 1 0.06 -0.06 -0.00 0.10 0.24 -0.00 -0.00 -0.00 0.00 13 6 -0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 14 8 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 15 1 -0.03 -0.01 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 16 1 0.20 0.24 0.00 -0.57 -0.30 0.00 -0.00 -0.00 -0.00 17 1 -0.03 0.16 0.00 0.09 0.61 0.00 -0.00 0.00 -0.00 18 8 -0.08 -0.15 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.06 19 6 0.10 0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.14 20 1 -0.07 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.30 21 1 0.04 0.06 -0.03 0.00 0.00 -0.00 0.48 0.43 0.16 22 1 0.04 0.06 0.03 0.00 0.00 0.00 -0.48 -0.43 0.16 23 1 -0.07 0.43 0.04 -0.01 -0.00 -0.00 0.01 0.02 0.00 24 1 -0.07 0.43 -0.04 -0.01 -0.00 0.00 -0.01 -0.02 0.00 37 38 39 A' A' A' Frequencies -- 1181.0842 1204.5523 1227.2269 Red. masses -- 1.3722 1.5790 3.0521 Frc consts -- 1.1278 1.3498 2.7083 IR Inten -- 680.4745 33.1256 742.8794 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.01 0.00 -0.03 0.03 0.00 -0.03 -0.02 0.00 2 6 0.01 0.05 0.00 -0.03 -0.12 -0.00 0.03 0.30 -0.00 3 6 0.00 0.03 -0.00 0.01 0.01 0.00 0.02 0.01 -0.00 4 8 -0.02 -0.04 0.00 0.02 -0.00 0.00 -0.06 -0.03 0.00 5 6 0.02 0.06 -0.00 -0.01 -0.01 -0.00 0.02 0.07 -0.00 6 6 0.04 -0.02 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 7 6 0.03 -0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 8 6 -0.07 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.05 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 10 6 -0.05 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 11 1 -0.50 -0.23 -0.00 -0.10 -0.04 0.00 0.14 0.06 -0.00 12 1 0.07 0.68 -0.00 0.02 0.17 -0.00 -0.05 -0.26 0.00 13 6 0.04 0.03 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.06 0.09 0.00 0.02 0.03 0.00 -0.02 -0.04 0.00 16 1 0.31 0.10 0.00 0.07 0.03 -0.00 -0.14 -0.08 -0.00 17 1 0.03 -0.23 -0.00 0.01 -0.03 -0.00 -0.00 0.02 -0.00 18 8 -0.01 -0.03 0.00 0.08 -0.01 -0.00 0.04 -0.21 0.00 19 6 0.02 -0.00 -0.00 -0.11 0.09 0.00 -0.00 0.11 -0.00 20 1 -0.08 -0.07 0.00 0.53 0.49 -0.00 0.14 0.18 0.00 21 1 -0.00 0.03 -0.02 0.01 -0.39 0.12 -0.04 -0.42 0.03 22 1 -0.00 0.03 0.02 0.01 -0.39 -0.12 -0.04 -0.42 -0.03 23 1 -0.03 -0.09 -0.00 0.07 0.15 0.01 -0.12 -0.37 -0.01 24 1 -0.03 -0.09 0.00 0.07 0.15 -0.01 -0.12 -0.37 0.01 40 41 42 A' A" A' Frequencies -- 1240.2003 1271.6034 1278.2430 Red. masses -- 2.6746 1.0801 5.0504 Frc consts -- 2.4237 1.0290 4.8618 IR Inten -- 200.1222 4.6939 322.3630 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.14 0.00 3 6 0.01 0.00 0.00 0.00 -0.00 0.03 -0.02 0.12 0.00 4 8 0.01 0.02 -0.00 0.00 0.00 -0.04 -0.09 -0.25 -0.00 5 6 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.14 0.38 -0.00 6 6 -0.09 -0.04 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 7 6 0.07 0.03 -0.00 -0.00 0.00 0.00 0.10 -0.07 -0.00 8 6 0.15 0.27 0.00 0.00 -0.00 -0.00 -0.05 0.07 0.00 9 6 0.05 0.06 -0.00 0.00 0.00 0.00 -0.11 -0.08 0.00 10 6 -0.02 -0.13 -0.00 -0.00 -0.00 0.00 0.14 0.04 0.00 11 1 -0.41 -0.32 0.00 0.00 0.00 -0.04 -0.21 -0.12 -0.00 12 1 0.05 -0.07 -0.00 0.00 0.00 0.00 -0.15 -0.40 -0.00 13 6 -0.10 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 14 8 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.18 -0.39 -0.00 0.00 0.00 0.00 -0.03 -0.13 0.00 16 1 0.14 0.07 0.00 0.00 0.00 -0.00 -0.44 -0.33 0.00 17 1 -0.14 -0.58 -0.00 -0.00 0.00 -0.00 0.01 -0.28 -0.00 18 8 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.07 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 20 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 21 1 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.08 0.01 22 1 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.02 0.08 -0.01 23 1 -0.02 -0.01 -0.02 0.10 0.70 -0.04 0.04 0.03 0.04 24 1 -0.02 -0.01 0.02 -0.10 -0.70 -0.04 0.04 0.03 -0.04 43 44 45 A' A' A' Frequencies -- 1333.6090 1343.9081 1420.7382 Red. masses -- 1.3615 7.5590 1.4844 Frc consts -- 1.4267 8.0436 1.7653 IR Inten -- 40.4459 33.1569 17.1135 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 2 6 0.00 0.01 -0.00 0.01 0.03 -0.00 0.01 0.09 0.00 3 6 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.09 -0.14 -0.00 4 8 0.02 -0.00 0.00 -0.08 -0.09 -0.00 0.02 -0.02 -0.00 5 6 -0.08 0.04 -0.00 0.43 -0.11 -0.00 0.01 0.02 -0.00 6 6 -0.01 0.04 0.00 -0.05 0.26 0.00 0.01 0.02 -0.00 7 6 0.04 0.03 -0.00 -0.19 -0.09 -0.00 0.01 -0.02 -0.00 8 6 0.11 -0.06 0.00 0.32 -0.17 0.00 -0.03 -0.00 0.00 9 6 -0.02 -0.02 -0.00 -0.08 0.25 -0.00 0.00 -0.02 0.00 10 6 -0.02 -0.01 0.00 -0.20 -0.03 0.00 0.00 0.01 -0.00 11 1 0.39 0.18 0.00 -0.34 -0.07 -0.00 -0.04 -0.01 0.00 12 1 0.03 0.51 0.00 -0.14 -0.25 -0.00 0.01 0.03 0.00 13 6 -0.04 -0.02 0.00 -0.11 -0.04 0.00 0.04 0.01 -0.00 14 8 0.01 0.00 -0.00 0.04 0.01 -0.00 -0.02 0.02 0.00 15 1 -0.01 0.16 -0.00 -0.05 0.31 -0.00 -0.03 -0.36 0.00 16 1 -0.48 -0.20 0.00 -0.15 -0.08 0.00 -0.03 -0.04 -0.00 17 1 -0.05 -0.48 -0.00 -0.07 0.01 0.00 0.00 -0.08 -0.00 18 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 20 1 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.16 -0.10 -0.00 21 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.07 -0.14 -0.04 22 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.07 -0.14 0.04 23 1 0.00 -0.00 0.01 0.10 0.16 0.03 0.26 0.54 0.10 24 1 0.00 -0.00 -0.01 0.10 0.16 -0.03 0.26 0.54 -0.10 46 47 48 A' A' A' Frequencies -- 1429.0450 1457.7028 1471.0071 Red. masses -- 1.4408 2.1804 1.2289 Frc consts -- 1.7336 2.7298 1.5668 IR Inten -- 21.3206 106.8498 38.4176 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 2 6 0.00 0.03 -0.00 0.00 0.00 0.00 0.03 0.06 -0.00 3 6 -0.02 -0.05 0.00 -0.05 0.00 -0.00 -0.04 -0.02 0.00 4 8 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.07 0.08 0.00 0.01 -0.00 -0.00 6 6 -0.04 -0.07 -0.00 0.08 0.09 -0.00 -0.01 -0.02 0.00 7 6 0.04 0.05 0.00 -0.04 -0.11 -0.00 0.01 0.01 -0.00 8 6 0.01 0.04 -0.00 -0.10 0.06 -0.00 0.01 0.00 0.00 9 6 -0.04 -0.03 -0.00 0.10 0.10 0.00 -0.01 -0.01 0.00 10 6 0.07 0.04 -0.00 -0.08 -0.13 -0.00 0.00 0.01 0.00 11 1 -0.27 -0.12 -0.00 0.39 0.08 0.00 -0.04 -0.01 -0.00 12 1 -0.04 -0.03 0.00 0.07 -0.33 0.00 -0.00 0.04 0.00 13 6 -0.08 -0.03 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 14 8 0.05 -0.05 0.00 0.03 -0.06 -0.00 -0.00 0.00 0.00 15 1 0.08 0.86 0.00 0.07 0.50 -0.00 -0.01 -0.02 -0.00 16 1 -0.05 0.01 -0.00 0.24 0.01 0.00 -0.02 0.00 0.00 17 1 -0.02 0.13 -0.00 0.07 -0.25 0.00 -0.01 0.04 -0.00 18 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 19 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 20 1 -0.06 -0.04 -0.00 -0.02 -0.01 -0.00 0.54 0.30 -0.00 21 1 -0.02 -0.06 -0.01 -0.02 -0.01 -0.01 0.12 0.45 0.07 22 1 -0.02 -0.06 0.01 -0.02 -0.01 0.01 0.12 0.45 -0.07 23 1 0.04 0.20 -0.01 0.26 -0.07 0.22 0.22 -0.00 0.17 24 1 0.04 0.20 0.01 0.26 -0.07 -0.22 0.22 -0.00 -0.17 49 50 51 A" A' A' Frequencies -- 1477.3565 1478.4894 1484.5319 Red. masses -- 1.0451 1.2006 1.0470 Frc consts -- 1.3440 1.5463 1.3595 IR Inten -- 15.1638 17.8678 16.1124 Atom AN X Y Z X Y Z X Y Z 1 8 -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 -0.04 0.00 0.00 0.01 -0.00 3 6 -0.00 0.00 0.00 -0.04 0.05 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.06 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.12 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.02 -0.08 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.02 0.04 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 0.15 0.00 -0.00 -0.01 -0.00 18 8 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.00 19 6 0.00 0.00 -0.06 0.02 0.03 0.00 -0.05 0.01 -0.00 20 1 -0.00 -0.00 0.73 -0.20 -0.11 -0.00 -0.25 -0.13 0.00 21 1 0.09 -0.47 0.07 -0.05 -0.16 -0.03 0.54 -0.06 0.40 22 1 -0.09 0.47 0.07 -0.05 -0.16 0.03 0.54 -0.06 -0.40 23 1 -0.00 -0.00 -0.00 0.43 -0.29 0.38 0.01 0.01 0.01 24 1 0.00 0.00 -0.00 0.43 -0.29 -0.38 0.01 0.01 -0.01 52 53 54 A' A' A' Frequencies -- 1539.3059 1598.6333 1631.8202 Red. masses -- 2.4230 6.1079 5.3794 Frc consts -- 3.3826 9.1969 8.4397 IR Inten -- 72.3718 289.3228 543.1640 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.03 0.00 4 8 -0.01 -0.04 0.00 -0.03 0.01 -0.00 0.02 0.01 0.00 5 6 0.07 0.16 -0.00 0.32 -0.13 0.00 -0.03 0.17 -0.00 6 6 0.03 -0.15 -0.00 -0.17 0.03 -0.00 -0.07 -0.30 0.00 7 6 -0.14 -0.01 0.00 0.29 0.07 -0.00 0.14 0.20 -0.00 8 6 0.12 0.11 -0.00 -0.26 0.12 -0.00 0.02 -0.23 0.00 9 6 0.02 -0.11 0.00 0.12 -0.14 0.00 0.04 0.32 -0.00 10 6 -0.12 -0.03 0.00 -0.28 -0.00 -0.00 -0.08 -0.18 0.00 11 1 0.42 0.23 0.00 0.36 0.32 -0.00 0.20 -0.06 0.00 12 1 0.08 0.42 0.00 0.17 0.23 -0.00 -0.04 -0.48 -0.00 13 6 -0.04 -0.02 -0.00 -0.01 0.13 0.00 -0.02 0.11 -0.00 14 8 0.01 -0.01 -0.00 0.02 -0.10 0.00 0.01 -0.04 -0.00 15 1 -0.03 0.01 0.00 -0.02 0.07 -0.00 -0.07 -0.23 0.00 16 1 0.37 0.23 0.00 -0.35 -0.22 -0.00 -0.33 0.01 -0.00 17 1 0.09 0.44 -0.00 -0.19 0.02 0.00 -0.03 0.37 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 23 1 -0.09 0.12 -0.09 -0.05 -0.00 -0.05 -0.03 0.09 -0.05 24 1 -0.09 0.12 0.09 -0.05 -0.00 0.05 -0.03 0.09 0.05 55 56 57 A' A' A' Frequencies -- 1706.5674 1771.3299 2920.4378 Red. masses -- 8.6082 11.3552 1.0832 Frc consts -- 14.7710 20.9915 5.4434 IR Inten -- 537.7861 484.6414 155.9861 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 -0.48 0.12 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.76 -0.14 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.06 -0.04 0.00 0.00 0.00 -0.00 4 8 0.01 0.01 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 5 6 -0.07 -0.04 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 6 6 0.05 0.07 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.13 -0.04 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 8 6 0.11 -0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.06 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.10 0.07 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.13 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 12 1 -0.04 0.12 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.16 0.61 0.00 -0.00 -0.00 -0.00 -0.08 0.01 0.00 14 8 0.12 -0.39 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.30 -0.47 0.00 -0.00 -0.00 -0.00 0.98 -0.18 0.00 16 1 0.10 0.08 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 17 1 0.05 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 18 8 0.00 -0.00 -0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.19 -0.12 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.02 -0.13 -0.04 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.02 -0.13 0.04 0.00 -0.00 0.00 23 1 0.00 -0.01 0.00 -0.15 -0.04 -0.07 -0.00 0.00 0.00 24 1 0.00 -0.01 -0.00 -0.15 -0.04 0.07 -0.00 0.00 -0.00 58 59 60 A' A' A" Frequencies -- 3029.8797 3061.0562 3072.9316 Red. masses -- 1.0556 1.0291 1.1063 Frc consts -- 5.7093 5.6815 6.1549 IR Inten -- 47.0364 31.4606 8.9818 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.06 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 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 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.01 -0.02 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.04 0.02 0.00 -0.00 -0.00 0.00 20 1 -0.01 0.01 -0.00 0.24 -0.38 -0.00 -0.00 0.00 -0.00 21 1 0.01 -0.00 -0.01 -0.35 0.05 0.52 -0.00 -0.00 0.00 22 1 0.01 -0.00 0.01 -0.35 0.05 -0.52 0.00 0.00 0.00 23 1 -0.38 0.11 0.58 -0.01 0.00 0.01 -0.40 0.11 0.57 24 1 -0.38 0.11 -0.58 -0.01 0.00 -0.01 0.40 -0.11 0.57 61 62 63 A" A' A' Frequencies -- 3138.4589 3169.1880 3169.3212 Red. masses -- 1.1083 1.1069 1.0900 Frc consts -- 6.4322 6.5499 6.4509 IR Inten -- 20.6706 12.0313 9.9282 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.06 0.12 -0.00 12 1 -0.00 0.00 0.00 0.06 -0.01 0.00 0.98 -0.10 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.10 0.07 -0.07 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 -0.02 -0.48 0.76 0.00 0.03 -0.05 -0.00 21 1 -0.40 0.06 0.57 -0.16 0.01 0.26 0.01 -0.00 -0.02 22 1 0.40 -0.06 0.57 -0.16 0.01 -0.26 0.01 -0.00 0.02 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3184.6543 3197.1571 3215.2517 Red. masses -- 1.0879 1.0949 1.0919 Frc consts -- 6.5005 6.5942 6.6504 IR Inten -- 1.7778 6.6006 6.7799 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.06 0.01 -0.00 -0.07 0.00 -0.00 0.00 0.00 -0.00 7 6 0.03 -0.06 0.00 -0.02 0.06 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.08 -0.00 11 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.42 0.89 -0.00 12 1 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.13 0.01 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.31 0.67 -0.00 0.27 -0.60 -0.00 0.01 -0.02 0.00 17 1 0.66 -0.05 0.00 0.74 -0.06 -0.00 -0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 24 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 194.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 543.440027 7913.606582 8434.272841 X 0.434661 0.900594 0.000000 Y 0.900594 -0.434661 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15938 0.01094 0.01027 Rotational constants (GHZ): 3.32096 0.22806 0.21398 Zero-point vibrational energy 483561.1 (Joules/Mol) 115.57389 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.69 44.97 105.62 127.91 185.89 (Kelvin) 194.52 241.34 266.14 284.36 301.90 394.35 472.71 506.38 622.78 641.33 728.57 749.41 880.35 900.07 940.29 1029.57 1056.64 1155.85 1182.29 1222.47 1240.74 1331.74 1387.80 1419.60 1425.75 1470.32 1490.48 1490.94 1566.78 1633.94 1681.01 1699.32 1733.08 1765.71 1784.37 1829.55 1839.11 1918.77 1933.58 2044.13 2056.08 2097.31 2116.45 2125.59 2127.22 2135.91 2214.72 2300.08 2347.83 2455.37 2548.55 4201.86 4359.32 4404.18 4421.26 4515.54 4559.75 4559.95 4582.01 4600.00 4626.03 Zero-point correction= 0.184179 (Hartree/Particle) Thermal correction to Energy= 0.197552 Thermal correction to Enthalpy= 0.198496 Thermal correction to Gibbs Free Energy= 0.142197 Sum of electronic and zero-point Energies= -688.015174 Sum of electronic and thermal Energies= -688.001801 Sum of electronic and thermal Enthalpies= -688.000857 Sum of electronic and thermal Free Energies= -688.057155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.966 47.749 118.490 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.694 Rotational 0.889 2.981 31.962 Vibrational 122.188 41.788 44.835 Vibration 1 0.593 1.984 5.946 Vibration 2 0.594 1.983 5.748 Vibration 3 0.599 1.967 4.060 Vibration 4 0.602 1.957 3.684 Vibration 5 0.612 1.924 2.958 Vibration 6 0.613 1.918 2.871 Vibration 7 0.624 1.882 2.461 Vibration 8 0.631 1.860 2.278 Vibration 9 0.637 1.843 2.155 Vibration 10 0.642 1.826 2.045 Vibration 11 0.676 1.721 1.570 Vibration 12 0.712 1.618 1.267 Vibration 13 0.729 1.571 1.157 Vibration 14 0.794 1.399 0.849 Vibration 15 0.805 1.370 0.809 Vibration 16 0.862 1.236 0.642 Vibration 17 0.876 1.204 0.608 Vibration 18 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.392445D-65 -65.406221 -150.603389 Total V=0 0.204188D+20 19.310031 44.462989 Vib (Bot) 0.171315D-79 -79.766204 -183.668472 Vib (Bot) 1 0.732088D+01 0.864563 1.990730 Vib (Bot) 2 0.662367D+01 0.821099 1.890649 Vib (Bot) 3 0.280823D+01 0.448433 1.032556 Vib (Bot) 4 0.231317D+01 0.364208 0.838620 Vib (Bot) 5 0.157826D+01 0.198179 0.456324 Vib (Bot) 6 0.150593D+01 0.177805 0.409412 Vib (Bot) 7 0.120229D+01 0.080008 0.184226 Vib (Bot) 8 0.108393D+01 0.035002 0.080595 Vib (Bot) 9 0.100978D+01 0.004225 0.009728 Vib (Bot) 10 0.946629D+00 -0.023820 -0.054848 Vib (Bot) 11 0.703623D+00 -0.152660 -0.351513 Vib (Bot) 12 0.569206D+00 -0.244730 -0.563513 Vib (Bot) 13 0.523548D+00 -0.281044 -0.647127 Vib (Bot) 14 0.401641D+00 -0.396162 -0.912198 Vib (Bot) 15 0.386047D+00 -0.413359 -0.951795 Vib (Bot) 16 0.322718D+00 -0.491177 -1.130977 Vib (Bot) 17 0.309646D+00 -0.509135 -1.172326 Vib (Bot) 18 0.241050D+00 -0.617893 -1.422752 Vib (V=0) 0.891348D+05 4.950047 11.397905 Vib (V=0) 1 0.783793D+01 0.894201 2.058975 Vib (V=0) 2 0.714251D+01 0.853851 1.966065 Vib (V=0) 3 0.335240D+01 0.525356 1.209676 Vib (V=0) 4 0.286659D+01 0.457366 1.053124 Vib (V=0) 5 0.215557D+01 0.333562 0.768055 Vib (V=0) 6 0.208677D+01 0.319474 0.735616 Vib (V=0) 7 0.180211D+01 0.255782 0.588959 Vib (V=0) 8 0.169370D+01 0.228835 0.526913 Vib (V=0) 9 0.162679D+01 0.211330 0.486606 Vib (V=0) 10 0.157056D+01 0.196056 0.451435 Vib (V=0) 11 0.136318D+01 0.134554 0.309822 Vib (V=0) 12 0.125763D+01 0.099551 0.229225 Vib (V=0) 13 0.122395D+01 0.087763 0.202083 Vib (V=0) 14 0.114134D+01 0.057415 0.132202 Vib (V=0) 15 0.113169D+01 0.053728 0.123712 Vib (V=0) 16 0.109510D+01 0.039455 0.090848 Vib (V=0) 17 0.108812D+01 0.036675 0.084448 Vib (V=0) 18 0.105507D+01 0.023282 0.053609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106255D+09 8.026351 18.481356 Rotational 0.215592D+07 6.333632 14.583728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016465 0.000000000 -0.000000151 2 6 -0.000018065 -0.000000000 -0.000018821 3 6 0.000019493 0.000000000 0.000012802 4 8 0.000004055 0.000000000 0.000044113 5 6 -0.000019494 -0.000000000 -0.000030535 6 6 -0.000025971 0.000000000 -0.000003451 7 6 0.000047711 -0.000000000 -0.000011165 8 6 -0.000077217 0.000000000 0.000028816 9 6 0.000001694 0.000000000 -0.000035716 10 6 0.000018512 0.000000000 0.000004996 11 1 -0.000009010 0.000000000 -0.000002088 12 1 0.000003281 -0.000000000 0.000011583 13 6 0.000120977 0.000000000 -0.000046633 14 8 -0.000075675 -0.000000000 0.000033685 15 1 -0.000006814 0.000000000 0.000006327 16 1 -0.000014799 -0.000000000 0.000015163 17 1 -0.000003664 0.000000000 -0.000002295 18 8 0.000036139 0.000000000 0.000010420 19 6 -0.000047690 0.000000000 -0.000021848 20 1 0.000014699 -0.000000000 0.000002168 21 1 0.000011586 0.000003512 0.000003259 22 1 0.000011586 -0.000003512 0.000003259 23 1 0.000012565 0.000004090 -0.000001944 24 1 0.000012565 -0.000004090 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120977 RMS 0.000025224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082590 RMS 0.000014914 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00083 0.00231 0.00361 0.00691 0.01270 Eigenvalues --- 0.01491 0.01757 0.01803 0.02002 0.02042 Eigenvalues --- 0.02154 0.02364 0.02813 0.02870 0.03253 Eigenvalues --- 0.04882 0.05766 0.06905 0.07672 0.08150 Eigenvalues --- 0.08333 0.10106 0.10802 0.11588 0.11598 Eigenvalues --- 0.12451 0.12600 0.13481 0.14112 0.17114 Eigenvalues --- 0.18164 0.18313 0.18560 0.19238 0.19331 Eigenvalues --- 0.19458 0.21390 0.22074 0.22720 0.23137 Eigenvalues --- 0.24548 0.26955 0.30435 0.31196 0.31507 Eigenvalues --- 0.32728 0.33116 0.33187 0.33887 0.34034 Eigenvalues --- 0.34726 0.35414 0.35516 0.35965 0.36069 Eigenvalues --- 0.36184 0.37087 0.38663 0.41338 0.43808 Eigenvalues --- 0.44994 0.45380 0.49810 0.53219 0.77518 Eigenvalues --- 0.84906 Angle between quadratic step and forces= 32.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012799 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27805 0.00000 0.00000 0.00000 0.00000 2.27805 R2 2.86682 0.00002 0.00000 0.00008 0.00008 2.86690 R3 2.52341 -0.00003 0.00000 -0.00005 -0.00005 2.52336 R4 2.67656 -0.00004 0.00000 -0.00010 -0.00010 2.67646 R5 2.06695 -0.00001 0.00000 -0.00001 -0.00001 2.06693 R6 2.06695 -0.00001 0.00000 -0.00001 -0.00001 2.06693 R7 2.56420 -0.00005 0.00000 -0.00010 -0.00010 2.56410 R8 2.65539 -0.00002 0.00000 -0.00003 -0.00003 2.65535 R9 2.63990 -0.00000 0.00000 0.00002 0.00002 2.63992 R10 2.60119 0.00002 0.00000 0.00005 0.00005 2.60124 R11 2.04581 0.00000 0.00000 0.00001 0.00001 2.04582 R12 2.65565 0.00000 0.00000 0.00000 0.00000 2.65565 R13 2.04614 -0.00002 0.00000 -0.00006 -0.00006 2.04608 R14 2.63824 -0.00003 0.00000 -0.00009 -0.00009 2.63815 R15 2.76575 0.00003 0.00000 0.00016 0.00016 2.76591 R16 2.62440 -0.00002 0.00000 -0.00004 -0.00004 2.62436 R17 2.04917 0.00001 0.00000 0.00004 0.00004 2.04921 R18 2.04116 0.00001 0.00000 0.00001 0.00001 2.04118 R19 2.30615 -0.00008 0.00000 -0.00013 -0.00013 2.30602 R20 2.09113 0.00001 0.00000 0.00004 0.00004 2.09116 R21 2.73378 0.00002 0.00000 0.00014 0.00014 2.73392 R22 2.05148 -0.00001 0.00000 -0.00003 -0.00003 2.05145 R23 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 R24 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 A1 2.19622 0.00002 0.00000 0.00006 0.00006 2.19628 A2 2.18161 -0.00001 0.00000 -0.00003 -0.00003 2.18157 A3 1.90536 -0.00001 0.00000 -0.00003 -0.00003 1.90533 A4 1.89342 -0.00000 0.00000 -0.00001 -0.00001 1.89340 A5 1.89563 0.00001 0.00000 0.00006 0.00006 1.89569 A6 1.89563 0.00001 0.00000 0.00006 0.00006 1.89569 A7 1.94329 -0.00001 0.00000 -0.00006 -0.00006 1.94323 A8 1.94329 -0.00001 0.00000 -0.00006 -0.00006 1.94323 A9 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A10 2.07155 -0.00003 0.00000 -0.00001 -0.00001 2.07154 A11 2.00987 0.00001 0.00000 0.00006 0.00006 2.00993 A12 2.17342 -0.00002 0.00000 -0.00008 -0.00008 2.17334 A13 2.09989 0.00001 0.00000 0.00002 0.00002 2.09992 A14 2.09399 -0.00001 0.00000 -0.00005 -0.00005 2.09394 A15 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A16 2.11773 0.00001 0.00000 0.00005 0.00005 2.11777 A17 2.10217 -0.00001 0.00000 -0.00002 -0.00002 2.10215 A18 2.10023 0.00001 0.00000 0.00005 0.00005 2.10028 A19 2.08079 -0.00000 0.00000 -0.00003 -0.00003 2.08076 A20 2.07695 0.00001 0.00000 0.00007 0.00007 2.07702 A21 2.12363 -0.00004 0.00000 -0.00022 -0.00022 2.12341 A22 2.08260 0.00002 0.00000 0.00015 0.00015 2.08276 A23 2.11614 -0.00000 0.00000 -0.00004 -0.00004 2.11609 A24 2.08616 0.00000 0.00000 0.00001 0.00001 2.08617 A25 2.08089 0.00000 0.00000 0.00003 0.00003 2.08093 A26 2.07722 0.00000 0.00000 0.00002 0.00002 2.07725 A27 2.11901 -0.00001 0.00000 -0.00007 -0.00007 2.11894 A28 2.08695 0.00001 0.00000 0.00005 0.00005 2.08700 A29 2.18736 -0.00001 0.00000 -0.00006 -0.00006 2.18730 A30 2.00260 -0.00000 0.00000 -0.00005 -0.00005 2.00255 A31 2.09322 0.00001 0.00000 0.00010 0.00010 2.09333 A32 2.03304 -0.00003 0.00000 -0.00012 -0.00012 2.03292 A33 1.83799 -0.00001 0.00000 -0.00009 -0.00009 1.83790 A34 1.92086 -0.00001 0.00000 -0.00011 -0.00011 1.92074 A35 1.92086 -0.00001 0.00000 -0.00011 -0.00011 1.92074 A36 1.93137 0.00001 0.00000 0.00011 0.00011 1.93148 A37 1.93137 0.00001 0.00000 0.00011 0.00011 1.93148 A38 1.92001 0.00001 0.00000 0.00009 0.00009 1.92010 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -2.11471 0.00000 0.00000 0.00004 0.00004 -2.11468 D3 2.11471 -0.00000 0.00000 -0.00004 -0.00004 2.11468 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.02688 0.00000 0.00000 0.00004 0.00004 1.02692 D6 -1.02688 -0.00000 0.00000 -0.00004 -0.00004 -1.02692 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05651 0.00001 0.00000 0.00004 0.00004 -1.05648 D11 1.05651 -0.00001 0.00000 -0.00004 -0.00004 1.05648 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.05945 0.00000 0.00000 0.00002 0.00002 -1.05943 D44 1.05945 -0.00000 0.00000 -0.00002 -0.00002 1.05943 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.808241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5171 -DE/DX = 0.0 ! ! R3 R(2,18) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R5 R(3,23) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,24) 1.0938 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3569 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4052 -DE/DX = 0.0 ! ! R9 R(5,10) 1.397 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3765 -DE/DX = 0.0 ! ! R11 R(6,17) 1.0826 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4053 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0828 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4636 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0844 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0801 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2204 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.1066 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4467 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0856 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0886 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0886 -DE/DX = 0.0 ! ! A1 A(1,2,3) 125.8342 -DE/DX = 0.0 ! ! A2 A(1,2,18) 124.9968 -DE/DX = 0.0 ! ! A3 A(3,2,18) 109.169 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.4847 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.6116 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.6116 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.3423 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.3423 -DE/DX = 0.0 ! ! A9 A(23,3,24) 108.3756 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6909 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.1569 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.528 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.315 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.977 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.6862 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.3368 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4455 -DE/DX = 0.0 ! ! A18 A(6,7,16) 120.3343 -DE/DX = 0.0 ! ! A19 A(8,7,16) 119.2202 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.0007 -DE/DX = 0.0 ! ! A21 A(7,8,13) 121.675 -DE/DX = 0.0 ! ! A22 A(9,8,13) 119.3244 -DE/DX = 0.0 ! ! A23 A(8,9,10) 121.2456 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.5279 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.2265 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.0162 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.4105 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5734 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.3266 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.7405 -DE/DX = 0.0 ! ! A31 A(14,13,15) 119.9329 -DE/DX = 0.0 ! ! A32 A(2,18,19) 116.4845 -DE/DX = 0.0 ! ! A33 A(18,19,20) 105.3091 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.0571 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.0571 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.6596 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.6596 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.0084 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.1641 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.1641 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.8359 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.8359 -DE/DX = 0.0 ! ! D7 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -60.5338 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.5338 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D14 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,17) 0.0 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(10,5,6,17) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) 180.0 -DE/DX = 0.0 ! ! D24 D(17,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(17,6,7,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D28 D(16,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(16,7,8,13) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D42 D(2,18,19,20) 180.0 -DE/DX = 0.0 ! ! D43 D(2,18,19,21) -60.7019 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.7019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.338920D+01 0.861450D+01 0.287349D+02 x -0.296845D+01 -0.754505D+01 -0.251676D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163554D+01 0.415714D+01 0.138667D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.185198D+03 0.274435D+02 0.305350D+02 aniso 0.143583D+03 0.212767D+02 0.236736D+02 xx 0.267839D+03 0.396896D+02 0.441607D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104995D+03 0.155587D+02 0.173114D+02 zx 0.154278D+02 0.228617D+01 0.254370D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.182759D+03 0.270821D+02 0.301329D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.01468290 -0.00000000 -0.01487209 6 2.00074570 -0.00000000 1.10094446 6 4.60238971 -0.00000000 -0.10325329 8 4.30622645 -0.00000000 -2.76338099 6 6.40557383 -0.00000000 -4.23575010 6 5.94963806 -0.00000000 -6.85170231 6 7.94623535 0.00000000 -8.51897641 6 10.44659718 0.00000000 -7.62417717 6 10.87340199 0.00000000 -5.02068798 6 8.87944743 0.00000000 -3.31433848 1 9.26829955 0.00000000 -1.31055591 1 12.79631461 0.00000000 -4.31251178 6 12.60704835 0.00000000 -9.35096573 8 12.47398533 0.00000000 -11.65327381 1 14.47642661 0.00000000 -8.41382489 1 7.60748354 0.00000000 -10.53688286 1 4.01296244 -0.00000000 -7.51097798 8 2.24999036 -0.00000000 3.61201935 6 -0.06451239 -0.00000000 5.06688825 1 0.52993651 -0.00000000 7.03035701 1 -1.16502038 1.68513837 4.64177562 1 -1.16502038 -1.68513837 4.64177562 1 5.62683816 -1.67616978 0.53957997 1 5.62683816 1.67616978 0.53957997 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.338920D+01 0.861450D+01 0.287349D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.338920D+01 0.861450D+01 0.287349D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.185198D+03 0.274435D+02 0.305350D+02 aniso 0.143583D+03 0.212767D+02 0.236736D+02 xx 0.215614D+03 0.319507D+02 0.355499D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104995D+03 0.155587D+02 0.173114D+02 zx -0.442025D+02 -0.655013D+01 -0.728800D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.234984D+03 0.348210D+02 0.387436D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C10H10O4\ESSELMAN\17-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C10H10O4 SN2 product Cs (H2O) isomer 2\\0,1\O,0.0106424 884,0.,0.0030074123\C,0.0006573766,0.,1.2084559106\C,1.2231574648,0.,2 .1067588593\O,2.3804491962,0.,1.2901818877\C,3.5989716735,0.,1.8871969 22\C,4.6949881175,0.,1.0078492053\C,5.9776065693,0.,1.5074689643\C,6.2 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7,0.,0.2886887,0.,0.3701421,-0.0546428,0.,0.0410334,0.,0.111851,0.,0.0 975293,0.,-0.0179582,-0.0226042,-0.0431368,0.0041167,0.028633,-0.05237 19,0.0903671,-0.0949734,0.0773444,0.0413805,-0.0226042,0.0431368,0.004 1167,-0.028633,-0.0523719,-0.0903671,-0.0949734,-0.0773444,0.0413805,- 0.0613134,0.0260088,-0.0532671,-0.0414216,-0.0184544,0.0793346,0.15351 09,0.0523338,0.0557815,-0.0613134,-0.0260088,-0.0532671,0.0414216,-0.0 184544,-0.0793346,0.1535109,-0.0523338,0.0557815\Polar=267.8388382,0., 104.995283,15.4278157,0.,182.759108\Quadrupole=-7.9540622,3.4088157,4. 5452465,0.,-3.5400159,0.\PG=CS [SG(C10H6O4),X(H4)]\NImag=0\\0.10372603 ,0.,0.03114015,-0.01681869,0.,0.81873244,-0.11043676,0.,-0.03451691,0. 57008420,0.,-0.07822516,0.,0.,0.23040266,-0.01407055,0.,-0.69295311,0. 03028396,0.,0.94839487,0.00842059,0.,-0.00354874,-0.14673739,0.,-0.060 68394,0.47481001,0.,0.02394035,0.,0.,-0.09163745,0.,0.,0.56324181,-0.0 2744966,0.,-0.04467893,-0.04396284,0.,-0.10169743,0.00915705,0.,0.5235 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Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 1 hours 41 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 24.7 seconds. File lengths (MBytes): RWF= 445 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 15:23:47 2025.