Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261989/Gau-981967.inp" -scrdir="/scratch/webmo-1704971/261989/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 981968. 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 1 -------------------------------------- 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 1.08094 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 108.62408 A3 118.81352 A4 115.2944 A5 119.63024 A6 120.87397 A7 118.97554 A8 120.18359 A9 121.08952 A10 120.46469 A11 120.00105 A12 125.15857 A13 114.54991 A14 119.47168 A15 121.77074 A16 124.98605 A17 115.64753 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 -180. D12 0. D13 180. D14 180. D15 180. D16 -180. D17 -180. D18 -60.42302 D19 60.42302 D20 -60.44255 D21 60.44255 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) 107.9879 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8135 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) 118.599 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) 119.4717 estimate D2E/DX2 ! ! A20 A(7,8,9) 118.9755 estimate D2E/DX2 ! ! A21 A(7,8,13) 120.001 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) 119.4479 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) -180.0 estimate D2E/DX2 ! ! D35 D(7,8,13,15) 0.0 estimate D2E/DX2 ! ! D36 D(9,8,13,14) 0.0 estimate D2E/DX2 ! ! D37 D(9,8,13,15) 180.0 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 5.973385 0.000000 1.530311 8 6 0 6.193747 -0.000000 2.913259 9 6 0 5.094115 -0.000000 3.773285 10 6 0 3.800966 0.000000 3.274763 11 1 0 2.966353 0.000000 3.961671 12 1 0 5.270697 -0.000000 4.841946 13 6 0 7.568339 -0.000000 3.439471 14 8 0 7.865870 -0.000000 4.614345 15 1 0 8.360425 -0.000000 2.661020 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 2.034292 21 1 0 -2.440615 0.888848 0.638892 22 1 0 -2.440615 -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 4.694951 3.632443 2.329765 1.399187 7 C 6.166294 5.982596 4.783435 3.603660 2.403124 8 C 6.844676 6.426749 5.036143 4.146868 2.791284 9 C 6.339376 5.707874 4.216886 3.680330 2.406522 10 C 5.017112 4.331102 2.832650 2.442212 1.400667 11 H 4.949150 4.053971 2.550666 2.735631 2.166544 12 H 7.157143 6.407446 4.888836 4.580907 3.394194 13 C 8.313226 7.893160 6.484537 5.618012 4.263105 14 O 9.119435 8.575564 7.102342 6.416392 5.064506 15 H 8.773696 8.487393 7.158653 6.137745 4.825404 16 H 6.875512 6.830867 5.734979 4.465760 3.386876 17 H 4.504694 4.673967 3.921199 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 3.728870 3.234930 4.349433 5.552911 6.723831 21 H 2.674852 2.657019 4.043555 4.942739 6.229590 22 H 2.674852 2.657019 4.043555 4.942739 6.229590 23 H 3.114468 2.136571 1.095356 2.078525 2.709664 24 H 3.114468 2.136571 1.095356 2.078525 2.709664 6 7 8 9 10 6 C 0.000000 7 C 1.380874 0.000000 8 C 2.419204 1.400394 0.000000 9 C 2.785501 2.409159 1.396006 0.000000 10 C 2.426985 2.786129 2.419936 1.385915 0.000000 11 H 3.412739 3.867008 3.393412 2.136086 1.080935 12 H 3.868517 3.385365 2.138190 1.083152 2.148528 13 C 3.760942 2.487724 1.471871 2.496641 3.770973 14 O 4.797662 3.618393 2.385307 2.896550 4.279945 15 H 4.020457 2.641300 2.181312 3.450495 4.600582 16 H 2.136948 1.084983 2.152526 3.391973 3.871106 17 H 1.082317 2.156859 3.410095 3.867499 3.397385 18 O 5.872379 7.090087 7.357443 6.454072 5.074501 19 C 7.055364 8.337280 8.711051 7.864994 6.480644 20 H 7.882441 9.112413 9.360189 8.401148 7.036255 21 H 7.197175 8.507647 8.973015 8.208936 6.833388 22 H 7.197175 8.507647 8.973015 8.208936 6.833388 23 H 4.008893 5.020360 5.091789 4.141208 2.815197 24 H 4.008893 5.020360 5.091789 4.141208 2.815197 11 12 13 14 15 11 H 0.000000 12 H 2.466756 0.000000 13 C 4.631520 2.691858 0.000000 14 O 4.942798 2.605134 1.211963 0.000000 15 H 5.548668 3.781913 1.110580 2.014960 0.000000 16 H 4.951967 4.278638 2.690482 3.901990 2.372671 17 H 4.295476 4.950603 4.642946 5.748568 4.713056 18 O 4.530460 6.990724 8.794933 9.350490 9.488623 19 C 5.970521 8.427832 10.163662 10.760578 10.810779 20 H 6.389080 8.852796 10.785349 11.289715 11.502593 21 H 6.408292 8.827233 10.431321 11.082324 11.024587 22 H 6.408292 8.827233 10.431321 11.082324 11.024587 23 H 2.335723 4.680740 6.484597 6.997045 7.232769 24 H 2.335723 4.680740 6.484597 6.997045 7.232769 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 6.988368 1.441866 0.000000 20 H 10.017002 7.908823 2.023059 1.086435 0.000000 21 H 9.307865 7.035399 2.086163 1.089271 1.790443 22 H 9.307865 7.035400 2.086163 1.089271 1.790443 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 4.549650 4.189141 0.000000 24 H 4.189141 4.549650 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 -2.014273 3.126144 -0.000000 2 6 0 -0.816853 3.076642 -0.000000 3 6 0 0.032353 1.816619 -0.000000 4 8 0 -0.823471 0.697146 -0.000000 5 6 0 -0.275468 -0.545992 -0.000000 6 6 0 -1.191880 -1.603306 -0.000000 7 6 0 -0.732000 -2.905352 0.000000 8 6 0 0.640666 -3.182650 0.000000 9 6 0 1.545378 -2.119480 0.000000 10 6 0 1.100696 -0.806842 0.000000 11 1 0 1.821491 -0.001315 0.000000 12 1 0 2.605834 -2.340052 0.000000 13 6 0 1.109651 -4.577804 0.000000 14 8 0 2.271233 -4.923609 0.000000 15 1 0 0.299146 -5.337060 0.000000 16 1 0 -1.442275 -3.725534 -0.000000 17 1 0 -2.249282 -1.372415 -0.000000 18 8 0 -0.000000 4.146846 -0.000000 19 6 0 -0.654574 5.431568 -0.000000 20 1 0 0.147366 6.164531 -0.000000 21 1 0 -1.275116 5.538286 -0.888848 22 1 0 -1.275116 5.538286 0.888848 23 1 0 0.676113 1.831320 0.886093 24 1 0 0.676113 1.831320 -0.886093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9117669 0.2324220 0.2158248 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 815.6068237316 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= 1.17D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 5.95D-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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 946 597. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1900 92. Error on total polarization charges = 0.01588 SCF Done: E(RB3LYP) = -688.198725220 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 -- -19.18649 -19.18348 -19.13579 -19.12857 -10.32275 Alpha occ. eigenvalues -- -10.26671 -10.26270 -10.25618 -10.22886 -10.19815 Alpha occ. eigenvalues -- -10.19708 -10.19241 -10.19019 -10.18837 -1.13080 Alpha occ. eigenvalues -- -1.10072 -1.05946 -1.04596 -0.88187 -0.80537 Alpha occ. eigenvalues -- -0.77531 -0.76532 -0.71727 -0.65623 -0.63769 Alpha occ. eigenvalues -- -0.58882 -0.58175 -0.56310 -0.53652 -0.52329 Alpha occ. eigenvalues -- -0.51510 -0.49453 -0.48577 -0.48162 -0.46410 Alpha occ. eigenvalues -- -0.45349 -0.44445 -0.43142 -0.42614 -0.41369 Alpha occ. eigenvalues -- -0.41086 -0.39122 -0.38918 -0.37785 -0.35502 Alpha occ. eigenvalues -- -0.34526 -0.32655 -0.30707 -0.28020 -0.27400 Alpha occ. eigenvalues -- -0.25155 Alpha virt. eigenvalues -- -0.07475 -0.03308 -0.01344 -0.00035 0.01127 Alpha virt. eigenvalues -- 0.01807 0.01809 0.02573 0.03004 0.03520 Alpha virt. eigenvalues -- 0.04025 0.04420 0.05160 0.05620 0.06297 Alpha virt. eigenvalues -- 0.06749 0.07462 0.07592 0.08124 0.09372 Alpha virt. eigenvalues -- 0.09917 0.10281 0.11072 0.11372 0.12093 Alpha virt. eigenvalues -- 0.12330 0.12912 0.13149 0.13960 0.14067 Alpha virt. eigenvalues -- 0.14621 0.15499 0.15978 0.16144 0.16443 Alpha virt. eigenvalues -- 0.17133 0.17382 0.17862 0.18771 0.19674 Alpha virt. eigenvalues -- 0.19857 0.19920 0.20450 0.20761 0.20975 Alpha virt. eigenvalues -- 0.21658 0.21755 0.22153 0.22464 0.22943 Alpha virt. eigenvalues -- 0.23508 0.23951 0.24689 0.25380 0.25665 Alpha virt. eigenvalues -- 0.26363 0.26702 0.26987 0.27370 0.27750 Alpha virt. eigenvalues -- 0.28369 0.28483 0.29449 0.30407 0.30552 Alpha virt. eigenvalues -- 0.30708 0.31332 0.32034 0.33046 0.33652 Alpha virt. eigenvalues -- 0.33853 0.35199 0.35634 0.36603 0.38055 Alpha virt. eigenvalues -- 0.38630 0.39994 0.41045 0.41909 0.42521 Alpha virt. eigenvalues -- 0.45455 0.45922 0.46414 0.47533 0.47558 Alpha virt. eigenvalues -- 0.48195 0.49372 0.49943 0.50613 0.51209 Alpha virt. eigenvalues -- 0.51525 0.52885 0.53259 0.53653 0.54399 Alpha virt. eigenvalues -- 0.54931 0.55433 0.56204 0.57366 0.58793 Alpha virt. eigenvalues -- 0.59180 0.59434 0.60182 0.61214 0.63151 Alpha virt. eigenvalues -- 0.63225 0.63920 0.64800 0.65297 0.66100 Alpha virt. eigenvalues -- 0.66561 0.67102 0.68583 0.68608 0.69748 Alpha virt. eigenvalues -- 0.70464 0.70994 0.72819 0.73036 0.74660 Alpha virt. eigenvalues -- 0.74749 0.76779 0.77287 0.77480 0.78325 Alpha virt. eigenvalues -- 0.78725 0.79575 0.79690 0.80725 0.81771 Alpha virt. eigenvalues -- 0.82706 0.84205 0.85948 0.87224 0.87406 Alpha virt. eigenvalues -- 0.87440 0.90208 0.90291 0.92672 0.93510 Alpha virt. eigenvalues -- 0.93881 0.96170 0.98108 0.99067 0.99348 Alpha virt. eigenvalues -- 1.02136 1.03152 1.03692 1.04279 1.06329 Alpha virt. eigenvalues -- 1.06834 1.07878 1.08353 1.09485 1.10372 Alpha virt. eigenvalues -- 1.11200 1.11550 1.11942 1.13760 1.15203 Alpha virt. eigenvalues -- 1.17250 1.17877 1.18924 1.19443 1.20549 Alpha virt. eigenvalues -- 1.21969 1.22728 1.23835 1.24709 1.25818 Alpha virt. eigenvalues -- 1.28511 1.28623 1.30657 1.32103 1.32711 Alpha virt. eigenvalues -- 1.32857 1.33170 1.35084 1.37384 1.39221 Alpha virt. eigenvalues -- 1.41100 1.43565 1.43986 1.45017 1.46368 Alpha virt. eigenvalues -- 1.49194 1.51781 1.52847 1.52968 1.54434 Alpha virt. eigenvalues -- 1.55149 1.55719 1.59426 1.61246 1.61506 Alpha virt. eigenvalues -- 1.61513 1.64912 1.66993 1.67836 1.71064 Alpha virt. eigenvalues -- 1.72446 1.74918 1.75371 1.75744 1.77942 Alpha virt. eigenvalues -- 1.78231 1.78825 1.79576 1.84473 1.85769 Alpha virt. eigenvalues -- 1.86942 1.88082 1.92140 1.93781 1.95119 Alpha virt. eigenvalues -- 1.96041 1.98955 2.03118 2.06687 2.06801 Alpha virt. eigenvalues -- 2.07184 2.10346 2.15541 2.15884 2.18216 Alpha virt. eigenvalues -- 2.19131 2.22271 2.25861 2.26576 2.27106 Alpha virt. eigenvalues -- 2.29564 2.33297 2.35303 2.36036 2.37906 Alpha virt. eigenvalues -- 2.40593 2.44772 2.44935 2.48121 2.49344 Alpha virt. eigenvalues -- 2.53239 2.55950 2.57001 2.61383 2.62307 Alpha virt. eigenvalues -- 2.63906 2.64521 2.65410 2.68874 2.69211 Alpha virt. eigenvalues -- 2.72437 2.74067 2.74724 2.74737 2.75882 Alpha virt. eigenvalues -- 2.77344 2.79979 2.80738 2.84868 2.86915 Alpha virt. eigenvalues -- 2.87096 2.90603 2.91841 2.96045 2.98314 Alpha virt. eigenvalues -- 3.00488 3.06711 3.07216 3.09916 3.10388 Alpha virt. eigenvalues -- 3.11038 3.11346 3.13596 3.13627 3.16798 Alpha virt. eigenvalues -- 3.20803 3.21644 3.24085 3.25088 3.26726 Alpha virt. eigenvalues -- 3.29330 3.31241 3.31847 3.33393 3.33801 Alpha virt. eigenvalues -- 3.35179 3.35878 3.36448 3.37746 3.39878 Alpha virt. eigenvalues -- 3.41730 3.42811 3.43059 3.45571 3.46467 Alpha virt. eigenvalues -- 3.48598 3.49170 3.50937 3.52008 3.54592 Alpha virt. eigenvalues -- 3.56818 3.57299 3.58718 3.59794 3.60278 Alpha virt. eigenvalues -- 3.61256 3.61739 3.64073 3.65545 3.68217 Alpha virt. eigenvalues -- 3.68676 3.71254 3.75219 3.76418 3.76729 Alpha virt. eigenvalues -- 3.80496 3.82801 3.87982 3.89106 3.91955 Alpha virt. eigenvalues -- 3.94403 3.96111 3.96598 3.99782 4.02489 Alpha virt. eigenvalues -- 4.06243 4.10151 4.13057 4.14551 4.16486 Alpha virt. eigenvalues -- 4.18004 4.19540 4.24365 4.34408 4.47151 Alpha virt. eigenvalues -- 4.54435 4.67107 4.80201 4.90441 4.97661 Alpha virt. eigenvalues -- 5.01472 5.03031 5.06303 5.22307 5.25730 Alpha virt. eigenvalues -- 5.28266 5.38117 5.51055 5.70556 6.01610 Alpha virt. eigenvalues -- 6.04419 6.07536 6.75756 6.78315 6.85259 Alpha virt. eigenvalues -- 6.86734 6.90999 6.96623 6.98375 6.99830 Alpha virt. eigenvalues -- 7.00384 7.03060 7.09454 7.12590 7.20538 Alpha virt. eigenvalues -- 7.20759 7.23940 7.24313 7.38475 7.46203 Alpha virt. eigenvalues -- 7.49947 7.55392 23.72721 23.95589 23.98953 Alpha virt. eigenvalues -- 23.99726 24.03061 24.05206 24.11921 24.14054 Alpha virt. eigenvalues -- 24.16564 24.19968 49.96840 49.98849 49.99853 Alpha virt. eigenvalues -- 50.05097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.159220 0.451252 -0.052855 0.042869 -0.014328 0.021928 2 C 0.451252 7.318579 -2.126627 -0.386155 0.207741 0.963350 3 C -0.052855 -2.126627 7.787924 0.542999 -0.438307 -1.246532 4 O 0.042869 -0.386155 0.542999 8.471924 0.358373 -0.950899 5 C -0.014328 0.207741 -0.438307 0.358373 9.302597 -1.465574 6 C 0.021928 0.963350 -1.246532 -0.950899 -1.465574 14.040898 7 C -0.000243 -0.018198 0.191825 0.021268 0.896181 -2.054592 8 C -0.000224 0.018911 -0.147727 -0.027909 -1.481720 1.287855 9 C 0.001248 -0.045798 0.131898 0.025733 -0.843067 -1.143692 10 C -0.007888 -1.141066 0.969442 0.393881 -0.395406 -4.128753 11 H 0.000075 -0.010451 -0.000517 -0.007277 -0.137340 -0.007843 12 H 0.000001 -0.000489 0.002282 -0.000285 0.014405 -0.023183 13 C -0.000048 -0.007577 -0.025152 0.006004 -0.217813 0.174806 14 O -0.000000 -0.000027 -0.000833 -0.000019 0.003252 0.009712 15 H -0.000000 -0.000018 -0.000056 -0.000000 0.015680 0.022627 16 H 0.000001 0.000001 -0.000175 -0.000557 0.015789 -0.008639 17 H -0.000083 -0.003452 0.001031 0.007651 -0.085821 0.477468 18 O -0.070716 -0.046060 0.152374 -0.002070 0.010196 0.006609 19 C -0.010122 0.090002 -0.248896 -0.002845 0.012643 0.017676 20 H 0.001528 -0.001848 0.019649 0.000001 -0.000284 -0.000020 21 H -0.001901 -0.002062 -0.004885 0.000029 -0.000535 -0.000205 22 H -0.001901 -0.002062 -0.004885 0.000029 -0.000535 -0.000205 23 H -0.002075 -0.047194 0.453249 -0.031098 -0.073751 -0.026238 24 H -0.002075 -0.047194 0.453249 -0.031098 -0.073751 -0.026238 7 8 9 10 11 12 1 O -0.000243 -0.000224 0.001248 -0.007888 0.000075 0.000001 2 C -0.018198 0.018911 -0.045798 -1.141066 -0.010451 -0.000489 3 C 0.191825 -0.147727 0.131898 0.969442 -0.000517 0.002282 4 O 0.021268 -0.027909 0.025733 0.393881 -0.007277 -0.000285 5 C 0.896181 -1.481720 -0.843067 -0.395406 -0.137340 0.014405 6 C -2.054592 1.287855 -1.143692 -4.128753 -0.007843 -0.023183 7 C 8.459141 -0.983631 -0.091656 -0.039950 -0.004060 0.036020 8 C -0.983631 7.106819 0.741543 -0.444491 0.032856 -0.050198 9 C -0.091656 0.741543 5.798611 1.390800 0.001370 0.411429 10 C -0.039950 -0.444491 1.390800 9.032933 0.474285 -0.021122 11 H -0.004060 0.032856 0.001370 0.474285 0.535127 -0.005502 12 H 0.036020 -0.050198 0.411429 -0.021122 -0.005502 0.534945 13 C -0.220992 -0.449170 -0.071580 0.128483 0.004785 -0.028360 14 O 0.013998 -0.025149 -0.056719 -0.041405 0.000157 0.005800 15 H 0.120241 -0.173685 -0.037916 -0.009952 0.000027 0.000173 16 H 0.428604 -0.094292 -0.001691 -0.001572 0.000086 -0.000352 17 H -0.077636 0.017190 -0.000848 0.016788 -0.000282 0.000088 18 O -0.000053 -0.000617 -0.001709 0.005199 -0.000061 0.000002 19 C -0.000253 0.000035 -0.001274 -0.025938 -0.000066 0.000000 20 H 0.000002 0.000001 -0.000005 0.000263 0.000000 0.000000 21 H -0.000002 -0.000006 0.000007 0.000075 -0.000000 0.000000 22 H -0.000002 -0.000006 0.000007 0.000075 -0.000000 0.000000 23 H 0.000977 -0.000818 0.015641 0.059925 -0.001324 0.000044 24 H 0.000977 -0.000818 0.015641 0.059925 -0.001324 0.000044 13 14 15 16 17 18 1 O -0.000048 -0.000000 -0.000000 0.000001 -0.000083 -0.070716 2 C -0.007577 -0.000027 -0.000018 0.000001 -0.003452 -0.046060 3 C -0.025152 -0.000833 -0.000056 -0.000175 0.001031 0.152374 4 O 0.006004 -0.000019 -0.000000 -0.000557 0.007651 -0.002070 5 C -0.217813 0.003252 0.015680 0.015789 -0.085821 0.010196 6 C 0.174806 0.009712 0.022627 -0.008639 0.477468 0.006609 7 C -0.220992 0.013998 0.120241 0.428604 -0.077636 -0.000053 8 C -0.449170 -0.025149 -0.173685 -0.094292 0.017190 -0.000617 9 C -0.071580 -0.056719 -0.037916 -0.001691 -0.000848 -0.001709 10 C 0.128483 -0.041405 -0.009952 -0.001572 0.016788 0.005199 11 H 0.004785 0.000157 0.000027 0.000086 -0.000282 -0.000061 12 H -0.028360 0.005800 0.000173 -0.000352 0.000088 0.000002 13 C 5.698016 0.385163 0.410338 -0.000672 0.002518 -0.000072 14 O 0.385163 8.264479 -0.070500 0.000401 -0.000009 -0.000000 15 H 0.410338 -0.070500 0.609187 0.007813 0.000038 -0.000000 16 H -0.000672 0.000401 0.007813 0.540186 -0.005523 0.000000 17 H 0.002518 -0.000009 0.000038 -0.005523 0.533181 -0.000005 18 O -0.000072 -0.000000 -0.000000 0.000000 -0.000005 8.282814 19 C -0.000036 0.000000 0.000000 0.000000 0.000001 0.182926 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.041958 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.031630 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.031630 23 H -0.000385 0.000000 0.000000 -0.000001 0.000100 0.007195 24 H -0.000385 0.000000 0.000000 -0.000001 0.000100 0.007195 19 20 21 22 23 24 1 O -0.010122 0.001528 -0.001901 -0.001901 -0.002075 -0.002075 2 C 0.090002 -0.001848 -0.002062 -0.002062 -0.047194 -0.047194 3 C -0.248896 0.019649 -0.004885 -0.004885 0.453249 0.453249 4 O -0.002845 0.000001 0.000029 0.000029 -0.031098 -0.031098 5 C 0.012643 -0.000284 -0.000535 -0.000535 -0.073751 -0.073751 6 C 0.017676 -0.000020 -0.000205 -0.000205 -0.026238 -0.026238 7 C -0.000253 0.000002 -0.000002 -0.000002 0.000977 0.000977 8 C 0.000035 0.000001 -0.000006 -0.000006 -0.000818 -0.000818 9 C -0.001274 -0.000005 0.000007 0.000007 0.015641 0.015641 10 C -0.025938 0.000263 0.000075 0.000075 0.059925 0.059925 11 H -0.000066 0.000000 -0.000000 -0.000000 -0.001324 -0.001324 12 H 0.000000 0.000000 0.000000 0.000000 0.000044 0.000044 13 C -0.000036 0.000000 -0.000000 -0.000000 -0.000385 -0.000385 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 0.000001 0.000000 0.000000 0.000000 0.000100 0.000100 18 O 0.182926 -0.041958 -0.031630 -0.031630 0.007195 0.007195 19 C 4.866125 0.397808 0.419545 0.419545 -0.000467 -0.000467 20 H 0.397808 0.522964 -0.024571 -0.024571 0.000008 0.000008 21 H 0.419545 -0.024571 0.528481 -0.034110 -0.000064 0.000175 22 H 0.419545 -0.024571 -0.034110 0.528481 0.000175 -0.000064 23 H -0.000467 0.000008 -0.000064 0.000175 0.514503 -0.043636 24 H -0.000467 0.000008 0.000175 -0.000064 -0.043636 0.514503 Mulliken charges: 1 1 O -0.513665 2 C 0.836445 3 C -0.408477 4 O -0.430548 5 C 0.391372 6 C 0.059681 7 C -0.677965 8 C 0.675249 9 C -0.237972 10 C -0.274531 11 H 0.127279 12 H 0.124262 13 C 0.212130 14 O -0.488300 15 H 0.106006 16 H 0.120593 17 H 0.117504 18 O -0.427932 19 C -0.115941 20 H 0.151023 21 H 0.151659 22 H 0.151659 23 H 0.175234 24 H 0.175234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.513665 2 C 0.836445 3 C -0.058009 4 O -0.430548 5 C 0.391372 6 C 0.177185 7 C -0.557372 8 C 0.675249 9 C -0.113711 10 C -0.147251 13 C 0.318136 14 O -0.488300 18 O -0.427932 19 C 0.338400 Electronic spatial extent (au): = 4697.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3087 Y= 5.3367 Z= 0.0000 Tot= 5.3457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0222 YY= -79.9385 ZZ= -81.6904 XY= 25.5306 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8052 YY= 5.2785 ZZ= 3.5266 XY= 25.5306 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.9279 YYY= 256.0071 ZZZ= 0.0000 XYY= -102.8514 XXY= 30.5983 XXZ= 0.0000 XZZ= -2.0687 YZZ= 18.6885 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.8430 YYYY= -4924.3365 ZZZZ= -97.9645 XXXY= 725.7170 XXXZ= -0.0000 YYYX= 1014.2647 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1302.4710 XXZZ= -148.4633 YYZZ= -879.9325 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 169.5116 N-N= 8.156068237316D+02 E-N=-3.240064466297D+03 KE= 6.855798876430D+02 Symmetry A' KE= 6.580761463242D+02 Symmetry A" KE= 2.750374131881D+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 0.000422059 0.000000000 -0.008393157 2 6 -0.002767754 -0.000000000 0.014042797 3 6 -0.003588040 -0.000000000 0.002600051 4 8 0.003014576 0.000000000 -0.001504664 5 6 0.000318971 0.000000000 -0.000233371 6 6 0.000062244 -0.000000000 0.000108841 7 6 0.001499298 0.000000000 -0.002140377 8 6 0.002745859 -0.000000000 0.001598404 9 6 -0.001029102 0.000000000 0.000087804 10 6 -0.000796547 -0.000000000 0.001848527 11 1 0.000250787 0.000000000 -0.000122020 12 1 -0.001305513 0.000000000 0.000011959 13 6 -0.004162286 0.000000000 -0.013031480 14 8 0.003069173 -0.000000000 0.009850509 15 1 -0.001164523 -0.000000000 0.001313644 16 1 -0.000287392 0.000000000 0.000029322 17 1 0.000823019 0.000000000 -0.000194850 18 8 0.005782642 0.000000000 -0.004298676 19 6 -0.002548862 0.000000000 -0.000949375 20 1 0.000125876 0.000000000 -0.000568387 21 1 -0.000163776 0.000251014 0.000710459 22 1 -0.000163776 -0.000251014 0.000710459 23 1 -0.000068467 0.000348797 -0.000738209 24 1 -0.000068467 -0.000348797 -0.000738209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014042797 RMS 0.003095986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010305324 RMS 0.001621246 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=-4.83103046D-04 EMin= 5.08312119D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684365 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 6.12D-08 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 0.00795 0.00795 2.27267 R2 2.87139 -0.00129 0.00000 -0.00423 -0.00423 2.86717 R3 2.54418 -0.00502 0.00000 -0.00898 -0.00898 2.53520 R4 2.66288 0.00384 0.00000 0.00868 0.00868 2.67156 R5 2.06992 -0.00071 0.00000 -0.00208 -0.00208 2.06784 R6 2.06992 -0.00071 0.00000 -0.00208 -0.00208 2.06784 R7 2.56732 -0.00036 0.00000 -0.00067 -0.00067 2.56665 R8 2.64408 0.00130 0.00000 0.00277 0.00277 2.64685 R9 2.64688 0.00031 0.00000 0.00060 0.00060 2.64748 R10 2.60947 -0.00047 0.00000 -0.00093 -0.00093 2.60854 R11 2.04528 0.00005 0.00000 0.00014 0.00014 2.04542 R12 2.64636 0.00088 0.00000 0.00201 0.00201 2.64837 R13 2.05032 -0.00024 0.00000 -0.00069 -0.00069 2.04963 R14 2.63807 0.00225 0.00000 0.00491 0.00491 2.64298 R15 2.78143 -0.00278 0.00000 -0.00780 -0.00780 2.77363 R16 2.61900 -0.00095 0.00000 -0.00201 -0.00201 2.61699 R17 2.04686 -0.00020 0.00000 -0.00056 -0.00056 2.04630 R18 2.04267 -0.00027 0.00000 -0.00075 -0.00075 2.04192 R19 2.29028 0.01031 0.00000 0.01040 0.01040 2.30068 R20 2.09869 -0.00175 0.00000 -0.00538 -0.00538 2.09331 R21 2.72473 0.00245 0.00000 0.00622 0.00622 2.73095 R22 2.05306 -0.00049 0.00000 -0.00140 -0.00140 2.05166 R23 2.05842 -0.00019 0.00000 -0.00054 -0.00054 2.05789 R24 2.05842 -0.00019 0.00000 -0.00054 -0.00054 2.05789 A1 2.20515 -0.00111 0.00000 -0.00442 -0.00442 2.20073 A2 2.18142 -0.00015 0.00000 -0.00059 -0.00059 2.18083 A3 1.89662 0.00126 0.00000 0.00501 0.00501 1.90163 A4 1.89585 -0.00057 0.00000 -0.00339 -0.00340 1.89245 A5 1.89371 -0.00005 0.00000 -0.00106 -0.00106 1.89266 A6 1.89371 -0.00005 0.00000 -0.00106 -0.00106 1.89266 A7 1.94723 0.00018 0.00000 0.00053 0.00052 1.94775 A8 1.94723 0.00018 0.00000 0.00053 0.00052 1.94775 A9 1.88474 0.00030 0.00000 0.00439 0.00438 1.88913 A10 2.07369 0.00047 0.00000 0.00189 0.00189 2.07558 A11 2.01227 0.00036 0.00000 0.00153 0.00153 2.01380 A12 2.17332 -0.00115 0.00000 -0.00448 -0.00448 2.16884 A13 2.09760 0.00078 0.00000 0.00295 0.00295 2.10055 A14 2.08794 0.00022 0.00000 0.00101 0.00101 2.08895 A15 2.06994 0.00076 0.00000 0.00488 0.00488 2.07483 A16 2.12530 -0.00097 0.00000 -0.00589 -0.00589 2.11941 A17 2.10965 -0.00088 0.00000 -0.00365 -0.00365 2.10599 A18 2.08836 0.00028 0.00000 0.00085 0.00085 2.08921 A19 2.08517 0.00060 0.00000 0.00281 0.00281 2.08798 A20 2.07651 0.00041 0.00000 0.00200 0.00200 2.07852 A21 2.09441 -0.00200 0.00000 -0.00817 -0.00817 2.08625 A22 2.11226 0.00159 0.00000 0.00616 0.00616 2.11842 A23 2.10991 0.00016 0.00000 0.00095 0.00095 2.11085 A24 2.07077 0.00124 0.00000 0.00777 0.00777 2.07854 A25 2.10251 -0.00140 0.00000 -0.00871 -0.00871 2.09379 A26 2.08476 -0.00069 0.00000 -0.00326 -0.00326 2.08150 A27 2.11341 0.00041 0.00000 0.00204 0.00204 2.11545 A28 2.08502 0.00028 0.00000 0.00122 0.00122 2.08624 A29 2.18443 0.00076 0.00000 0.00345 0.00345 2.18788 A30 1.99927 -0.00025 0.00000 -0.00092 -0.00092 1.99835 A31 2.09948 -0.00051 0.00000 -0.00253 -0.00253 2.09695 A32 2.01843 0.00336 0.00000 0.01343 0.01343 2.03186 A33 1.84006 0.00023 0.00000 0.00042 0.00042 1.84048 A34 1.92401 -0.00009 0.00000 -0.00005 -0.00005 1.92396 A35 1.92401 -0.00009 0.00000 -0.00005 -0.00005 1.92396 A36 1.93308 -0.00043 0.00000 -0.00368 -0.00368 1.92940 A37 1.93308 -0.00043 0.00000 -0.00368 -0.00368 1.92940 A38 1.90892 0.00078 0.00000 0.00671 0.00670 1.91563 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -2.11980 0.00015 0.00000 0.00203 0.00202 -2.11777 D3 2.11980 -0.00015 0.00000 -0.00203 -0.00202 2.11777 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02179 0.00015 0.00000 0.00203 0.00202 1.02382 D6 -1.02179 -0.00015 0.00000 -0.00203 -0.00202 -1.02382 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 -0.00032 0.00000 -0.00318 -0.00318 -1.05810 D11 1.05492 0.00032 0.00000 0.00318 0.00318 1.05810 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00043 0.00000 -0.00415 -0.00416 -1.05874 D44 1.05458 0.00043 0.00000 0.00415 0.00416 1.05874 Item Value Threshold Converged? Maximum Force 0.010305 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.025363 0.001800 NO RMS Displacement 0.006834 0.001200 NO Predicted change in Energy=-2.418725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.013421 0.000000 -0.000661 2 6 0 0.003621 0.000000 1.201947 3 6 0 1.222330 -0.000000 2.105697 4 8 0 2.380228 -0.000000 1.294588 5 6 0 3.600282 -0.000000 1.891416 6 6 0 4.695672 -0.000000 1.018515 7 6 0 5.977685 -0.000000 1.530272 8 6 0 6.194592 -0.000000 2.914841 9 6 0 5.092384 -0.000000 3.775793 10 6 0 3.800058 -0.000000 3.278085 11 1 0 2.965145 -0.000000 3.964002 12 1 0 5.259960 -0.000000 4.845604 13 6 0 7.568219 -0.000000 3.431962 14 8 0 7.877710 -0.000000 4.609434 15 1 0 8.353233 -0.000000 2.650411 16 1 0 6.826090 -0.000000 0.854545 17 1 0 4.513821 0.000000 -0.048488 18 8 0 -1.102199 -0.000000 1.961535 19 6 0 -2.364967 0.000000 1.258756 20 1 0 -3.126607 0.000000 2.032470 21 1 0 -2.450618 0.890720 0.638134 22 1 0 -2.450618 -0.890720 0.638134 23 1 0 1.178773 -0.886610 2.745554 24 1 0 1.178773 0.886610 2.745554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202648 0.000000 3 C 2.428621 1.517239 0.000000 4 O 2.698044 2.378412 1.413727 0.000000 5 C 4.055308 3.662150 2.387588 1.358211 0.000000 6 C 4.791888 4.695635 3.639515 2.331844 1.400655 7 C 6.157613 5.983079 4.790043 3.605169 2.404676 8 C 6.834253 6.423560 5.037668 4.144224 2.788878 9 C 6.329097 5.702648 4.215038 3.675890 2.403590 10 C 5.008872 4.327041 2.831815 2.439299 1.400986 11 H 4.942795 4.049638 2.547686 2.732745 2.167721 12 H 7.142300 6.395728 4.879503 4.571932 3.388474 13 C 8.298064 7.886451 6.483000 5.611026 4.256501 14 O 9.115920 8.579758 7.110751 6.419541 5.067939 15 H 8.751037 8.474318 7.151678 6.124953 4.813171 16 H 6.866137 6.831308 5.741734 4.467587 3.388353 17 H 4.500653 4.680330 3.933754 2.521125 2.144243 18 O 2.257171 1.341571 2.328995 3.545718 4.703004 19 C 2.691257 2.369269 3.685920 4.745330 5.998705 20 H 3.740776 3.238533 4.349553 5.556051 6.728368 21 H 2.696837 2.671059 4.054339 4.955944 6.243196 22 H 2.696837 2.671059 4.054339 4.955944 6.243196 23 H 3.112204 2.133021 1.094254 2.082036 2.716494 24 H 3.112204 2.133021 1.094254 2.082036 2.716494 6 7 8 9 10 6 C 0.000000 7 C 1.380381 0.000000 8 C 2.417191 1.401456 0.000000 9 C 2.785671 2.413737 1.398607 0.000000 10 C 2.430593 2.792295 2.421929 1.384854 0.000000 11 H 3.416228 3.872782 3.395595 2.135549 1.080538 12 H 3.868466 3.392131 2.145083 1.082855 2.142061 13 C 3.751833 2.479158 1.467742 2.499595 3.771301 14 O 4.797923 3.618195 2.388416 2.907404 4.289491 15 H 4.005102 2.626393 2.174777 3.449582 4.596235 16 H 2.136719 1.084619 2.154903 3.396973 3.876908 17 H 1.082388 2.152993 3.406803 3.867798 3.402286 18 O 5.874061 7.093007 7.358801 6.454796 5.075966 19 C 7.064725 8.347069 8.718295 7.870677 6.487312 20 H 7.887722 9.118132 9.362870 8.401844 7.037773 21 H 7.211624 8.522064 8.984232 8.217978 6.843513 22 H 7.211624 8.522064 8.984232 8.217978 6.843513 23 H 4.017128 5.029169 5.096389 4.142925 2.817943 24 H 4.017128 5.029169 5.096389 4.142925 2.817943 11 12 13 14 15 11 H 0.000000 12 H 2.458332 0.000000 13 C 4.633719 2.706740 0.000000 14 O 4.954783 2.628382 1.217466 0.000000 15 H 5.545900 3.793047 1.107731 2.015909 0.000000 16 H 4.957380 4.287343 2.682132 3.899370 2.357393 17 H 4.300985 4.950642 4.630646 5.745606 4.693095 18 O 4.533559 6.985336 8.794220 9.362165 9.480493 19 C 5.977327 8.426445 10.168137 10.776802 10.808169 20 H 6.390638 8.845802 10.786004 11.302023 11.496459 21 H 6.417574 8.828884 10.439154 11.101304 11.025690 22 H 6.417574 8.828884 10.439154 11.101304 11.025690 23 H 2.337053 4.674652 6.487084 7.009699 7.229662 24 H 2.337053 4.674652 6.487084 7.009699 7.229662 16 17 18 19 20 16 H 0.000000 17 H 2.482350 0.000000 18 O 8.005198 5.964886 0.000000 19 C 9.199941 7.001900 1.445157 0.000000 20 H 10.022160 7.918745 2.025650 1.085693 0.000000 21 H 9.321884 7.054661 2.088780 1.088986 1.787321 22 H 9.321884 7.054661 2.088780 1.088986 1.787321 23 H 6.021145 4.440190 2.569746 3.943949 4.453185 24 H 6.021145 4.440190 2.569746 3.943949 4.453185 21 22 23 24 21 H 0.000000 22 H 1.781441 0.000000 23 H 4.557696 4.196869 0.000000 24 H 4.196869 4.557696 1.773219 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 -3.193864 1.887737 0.000000 2 6 0 -2.100502 2.388658 0.000000 3 6 0 -0.777272 1.646312 0.000000 4 8 0 -1.043716 0.257920 0.000000 5 6 0 0.000000 -0.611214 -0.000000 6 6 0 -0.348401 -1.967846 0.000000 7 6 0 0.643036 -2.928318 -0.000000 8 6 0 1.995180 -2.559828 -0.000000 9 6 0 2.329889 -1.201862 -0.000000 10 6 0 1.347053 -0.226232 -0.000000 11 1 0 1.631390 0.816223 -0.000000 12 1 0 3.374637 -0.917122 -0.000000 13 6 0 3.028990 -3.601703 -0.000000 14 8 0 4.230035 -3.402416 -0.000000 15 1 0 2.636974 -4.637749 -0.000000 16 1 0 0.373516 -3.978917 -0.000000 17 1 0 -1.396427 -2.238411 0.000000 18 8 0 -1.859766 3.708452 0.000000 19 6 0 -3.017635 4.573218 0.000000 20 1 0 -2.623207 5.584730 0.000000 21 1 0 -3.618987 4.397482 -0.890720 22 1 0 -3.618987 4.397482 0.890720 23 1 0 -0.211226 1.947818 0.886610 24 1 0 -0.211226 1.947818 -0.886610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9146234 0.2322911 0.2157291 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 815.2620605616 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= 1.17D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 6.03D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261989/Gau-981968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973343 0.000000 -0.000000 -0.229355 Ang= -26.52 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= 12817467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 557 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1407 714. Error on total polarization charges = 0.01591 SCF Done: E(RB3LYP) = -688.199026815 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 0.000200637 0.000000000 -0.003112390 2 6 -0.003219796 -0.000000000 0.005289237 3 6 -0.001440727 -0.000000000 0.000771199 4 8 0.001348861 0.000000000 -0.000512640 5 6 -0.000422930 0.000000000 -0.000477083 6 6 -0.000564202 0.000000000 0.000012947 7 6 0.000059147 0.000000000 -0.000407207 8 6 0.001471245 -0.000000000 0.001657667 9 6 0.000024941 0.000000000 -0.000272406 10 6 0.000212562 -0.000000000 0.000360394 11 1 0.000054468 0.000000000 -0.000039893 12 1 -0.000158222 0.000000000 0.000024212 13 6 -0.002103727 0.000000000 -0.004356059 14 8 0.001031429 -0.000000000 0.002941686 15 1 -0.000080448 -0.000000000 0.000519351 16 1 -0.000133190 -0.000000000 0.000117930 17 1 0.000097969 -0.000000000 -0.000016995 18 8 0.002953635 0.000000000 -0.001934493 19 6 -0.000739240 0.000000000 -0.000830304 20 1 0.000177381 -0.000000000 0.000162573 21 1 0.000271519 0.000059732 0.000274222 22 1 0.000271519 -0.000059732 0.000274222 23 1 0.000343583 0.000043382 -0.000223086 24 1 0.000343583 -0.000043382 -0.000223086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289237 RMS 0.001217638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575927 RMS 0.000606232 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= -3.02D-04 DEPred=-2.42D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0932D-01 Trust test= 1.25D+00 RLast= 3.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00972 0.01138 0.01138 0.01138 Eigenvalues --- 0.01571 0.01815 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02199 0.02216 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06514 0.07485 0.10116 Eigenvalues --- 0.10653 0.11266 0.13846 0.15141 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16439 0.21839 0.22041 0.22215 0.22925 Eigenvalues --- 0.23512 0.24198 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26942 0.30475 0.31828 0.33643 Eigenvalues --- 0.34201 0.34422 0.34897 0.34910 0.35256 Eigenvalues --- 0.35402 0.35621 0.35716 0.35882 0.39517 Eigenvalues --- 0.41693 0.42530 0.42750 0.45415 0.46675 Eigenvalues --- 0.46974 0.48647 0.52233 0.53288 0.90136 Eigenvalues --- 1.03403 RFO step: Lambda=-6.77791782D-05 EMin= 5.08312119D-03 Quartic linear search produced a step of 0.33967. Iteration 1 RMS(Cart)= 0.00360832 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000206 ClnCor: largest displacement from symmetrization is 6.44D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27267 0.00311 0.00270 0.00237 0.00507 2.27775 R2 2.86717 -0.00001 -0.00144 0.00078 -0.00065 2.86652 R3 2.53520 -0.00358 -0.00305 -0.00681 -0.00986 2.52534 R4 2.67156 0.00095 0.00295 0.00118 0.00413 2.67569 R5 2.06784 -0.00018 -0.00071 -0.00029 -0.00100 2.06684 R6 2.06784 -0.00018 -0.00071 -0.00029 -0.00100 2.06684 R7 2.56665 -0.00043 -0.00023 -0.00096 -0.00119 2.56546 R8 2.64685 -0.00040 0.00094 -0.00174 -0.00080 2.64606 R9 2.64748 0.00040 0.00020 0.00104 0.00124 2.64872 R10 2.60854 0.00015 -0.00032 0.00059 0.00027 2.60881 R11 2.04542 0.00000 0.00005 -0.00002 0.00002 2.04544 R12 2.64837 0.00048 0.00068 0.00105 0.00173 2.65010 R13 2.04963 -0.00018 -0.00023 -0.00054 -0.00077 2.04886 R14 2.64298 -0.00006 0.00167 -0.00111 0.00056 2.64354 R15 2.77363 -0.00139 -0.00265 -0.00373 -0.00638 2.76725 R16 2.61699 0.00004 -0.00068 0.00050 -0.00018 2.61681 R17 2.04630 -0.00000 -0.00019 0.00011 -0.00008 2.04622 R18 2.04192 -0.00007 -0.00026 -0.00011 -0.00036 2.04156 R19 2.30068 0.00311 0.00353 0.00214 0.00567 2.30635 R20 2.09331 -0.00042 -0.00183 -0.00068 -0.00251 2.09080 R21 2.73095 0.00007 0.00211 -0.00098 0.00114 2.73209 R22 2.05166 -0.00001 -0.00048 0.00025 -0.00023 2.05143 R23 2.05789 -0.00013 -0.00018 -0.00039 -0.00058 2.05731 R24 2.05789 -0.00013 -0.00018 -0.00039 -0.00058 2.05731 A1 2.20073 -0.00038 -0.00150 -0.00119 -0.00269 2.19804 A2 2.18083 0.00001 -0.00020 0.00019 -0.00001 2.18082 A3 1.90163 0.00037 0.00170 0.00099 0.00270 1.90433 A4 1.89245 0.00011 -0.00115 0.00093 -0.00023 1.89222 A5 1.89266 0.00020 -0.00036 0.00290 0.00253 1.89519 A6 1.89266 0.00020 -0.00036 0.00290 0.00253 1.89519 A7 1.94775 -0.00030 0.00018 -0.00384 -0.00367 1.94408 A8 1.94775 -0.00030 0.00018 -0.00384 -0.00367 1.94408 A9 1.88913 0.00010 0.00149 0.00134 0.00281 1.89194 A10 2.07558 -0.00022 0.00064 -0.00154 -0.00090 2.07468 A11 2.01380 -0.00019 0.00052 -0.00127 -0.00075 2.01305 A12 2.16884 0.00028 -0.00152 0.00245 0.00093 2.16976 A13 2.10055 -0.00009 0.00100 -0.00118 -0.00018 2.10037 A14 2.08895 -0.00005 0.00034 -0.00059 -0.00025 2.08870 A15 2.07483 0.00013 0.00166 0.00010 0.00176 2.07659 A16 2.11941 -0.00008 -0.00200 0.00049 -0.00151 2.11789 A17 2.10599 0.00024 -0.00124 0.00219 0.00095 2.10694 A18 2.08921 -0.00011 0.00029 -0.00084 -0.00055 2.08866 A19 2.08798 -0.00013 0.00095 -0.00135 -0.00040 2.08758 A20 2.07852 -0.00029 0.00068 -0.00191 -0.00123 2.07729 A21 2.08625 -0.00042 -0.00277 -0.00070 -0.00348 2.08277 A22 2.11842 0.00072 0.00209 0.00261 0.00470 2.12312 A23 2.11085 0.00001 0.00032 -0.00010 0.00022 2.11107 A24 2.07854 0.00016 0.00264 -0.00017 0.00246 2.08100 A25 2.09379 -0.00017 -0.00296 0.00028 -0.00268 2.09111 A26 2.08150 0.00017 -0.00111 0.00160 0.00049 2.08199 A27 2.11545 -0.00008 0.00069 -0.00084 -0.00015 2.11530 A28 2.08624 -0.00009 0.00041 -0.00075 -0.00034 2.08589 A29 2.18788 0.00017 0.00117 0.00036 0.00153 2.18941 A30 1.99835 0.00024 -0.00031 0.00238 0.00207 2.00042 A31 2.09695 -0.00041 -0.00086 -0.00274 -0.00360 2.09336 A32 2.03186 -0.00029 0.00456 -0.00418 0.00038 2.03225 A33 1.84048 -0.00026 0.00014 -0.00250 -0.00236 1.83812 A34 1.92396 -0.00036 -0.00002 -0.00291 -0.00293 1.92103 A35 1.92396 -0.00036 -0.00002 -0.00291 -0.00293 1.92103 A36 1.92940 0.00024 -0.00125 0.00249 0.00124 1.93064 A37 1.92940 0.00024 -0.00125 0.00249 0.00124 1.93064 A38 1.91563 0.00048 0.00228 0.00306 0.00534 1.92097 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -2.11777 0.00017 0.00069 0.00238 0.00307 -2.11470 D3 2.11777 -0.00017 -0.00069 -0.00238 -0.00307 2.11470 D4 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 1.02382 0.00017 0.00069 0.00238 0.00307 1.02689 D6 -1.02382 -0.00017 -0.00069 -0.00238 -0.00307 -1.02689 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 -1.05810 0.00014 -0.00108 0.00184 0.00076 -1.05734 D11 1.05810 -0.00014 0.00108 -0.00184 -0.00076 1.05734 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 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 -1.05874 -0.00006 -0.00141 -0.00001 -0.00142 -1.06016 D44 1.05874 0.00006 0.00141 0.00001 0.00142 1.06016 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.012884 0.001800 NO RMS Displacement 0.003607 0.001200 NO Predicted change in Energy=-5.414785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.014174 0.000000 0.000638 2 6 0 0.001506 0.000000 1.205903 3 6 0 1.220233 -0.000000 2.109049 4 8 0 2.379470 -0.000000 1.296046 5 6 0 3.598754 -0.000000 1.893020 6 6 0 4.693463 -0.000000 1.019941 7 6 0 5.975686 -0.000000 1.531555 8 6 0 6.194260 -0.000000 2.916789 9 6 0 5.091711 -0.000000 3.777782 10 6 0 3.799428 -0.000000 3.280225 11 1 0 2.964958 -0.000000 3.966380 12 1 0 5.256506 -0.000000 4.847979 13 6 0 7.567075 -0.000000 3.426444 14 8 0 7.884528 -0.000000 4.604903 15 1 0 8.349190 -0.000000 2.643869 16 1 0 6.823298 -0.000000 0.855486 17 1 0 4.513061 0.000000 -0.047320 18 8 0 -1.101805 -0.000000 1.959922 19 6 0 -2.363698 0.000000 1.254344 20 1 0 -3.124964 0.000000 2.028257 21 1 0 -2.445833 0.892140 0.635823 22 1 0 -2.445833 -0.892140 0.635823 23 1 0 1.180908 -0.887082 2.747620 24 1 0 1.180908 0.887082 2.747620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205331 0.000000 3 C 2.428986 1.516895 0.000000 4 O 2.696796 2.379672 1.415912 0.000000 5 C 4.053433 3.662284 2.388311 1.357583 0.000000 6 C 4.789020 4.695640 3.639983 2.330406 1.400234 7 C 6.154944 5.983049 4.790390 3.603919 2.404260 8 C 6.833549 6.424744 5.039185 4.144808 2.790118 9 C 6.328364 5.703047 4.215805 3.676311 2.404423 10 C 5.008377 4.327474 2.832649 2.439928 1.401645 11 H 4.943100 4.049973 2.548282 2.733767 2.168067 12 H 7.139941 6.393727 4.877831 4.570948 3.388204 13 C 8.293519 7.884710 6.482124 5.608016 4.254288 14 O 9.118208 8.584593 7.116327 6.422943 5.071702 15 H 8.744093 8.470630 7.148990 6.119982 4.809409 16 H 6.862575 6.830786 5.741582 4.465613 3.387354 17 H 4.499142 4.682381 3.936069 2.521277 2.144965 18 O 2.254818 1.336353 2.326821 3.544010 4.701034 19 C 2.688133 2.365700 3.684438 4.743352 5.996561 20 H 3.737035 3.232813 4.345948 5.552921 6.725078 21 H 2.692770 2.666528 4.050475 4.951298 6.238067 22 H 2.692770 2.666528 4.050475 4.951298 6.238067 23 H 3.113534 2.134197 1.093725 2.080994 2.713528 24 H 3.113534 2.134197 1.093725 2.080994 2.713528 6 7 8 9 10 6 C 0.000000 7 C 1.380524 0.000000 8 C 2.418765 1.402372 0.000000 9 C 2.786447 2.413907 1.398902 0.000000 10 C 2.430675 2.791764 2.422252 1.384759 0.000000 11 H 3.416025 3.872060 3.395590 2.135098 1.080346 12 H 3.869224 3.393507 2.146830 1.082810 2.140310 13 C 3.748187 2.474494 1.464367 2.500174 3.770483 14 O 4.799463 3.617892 2.388877 2.912723 4.294509 15 H 4.000186 2.621214 2.172144 3.449193 4.594048 16 H 2.136176 1.084212 2.155147 3.396794 3.875971 17 H 1.082401 2.152236 3.407693 3.868623 3.403208 18 O 5.871004 7.090442 7.358543 6.454785 5.075952 19 C 7.061052 8.343990 8.717934 7.870887 6.487552 20 H 7.883178 9.114195 9.361486 8.400868 7.036664 21 H 7.205067 8.515881 8.980530 8.214766 6.840472 22 H 7.205067 8.515881 8.980530 8.214766 6.840472 23 H 4.013705 5.025497 5.094039 4.140353 2.815534 24 H 4.013705 5.025497 5.094039 4.140353 2.815534 11 12 13 14 15 11 H 0.000000 12 H 2.455282 0.000000 13 C 4.633682 2.712838 0.000000 14 O 4.960834 2.639239 1.220468 0.000000 15 H 5.544275 3.797735 1.106403 2.015332 0.000000 16 H 4.956253 4.288920 2.676383 3.896708 2.350885 17 H 4.301907 4.951430 4.625369 5.745430 4.685977 18 O 4.534802 6.983480 8.792051 9.367502 9.475710 19 C 5.979107 8.425066 10.165544 10.782040 10.802627 20 H 6.390890 8.843070 10.783072 11.306989 11.490657 21 H 6.416010 8.824069 10.432727 11.102515 11.016382 22 H 6.416010 8.824069 10.432727 11.102515 11.016382 23 H 2.335620 4.670002 6.483120 7.012483 7.223707 24 H 2.335620 4.670002 6.483120 7.012483 7.223707 16 17 18 19 20 16 H 0.000000 17 H 2.480374 0.000000 18 O 8.001690 5.962863 0.000000 19 C 9.195651 6.998867 1.445758 0.000000 20 H 10.017151 7.915014 2.024313 1.085572 0.000000 21 H 9.314556 7.049028 2.086999 1.088682 1.787737 22 H 9.314556 7.049028 2.086999 1.088682 1.787737 23 H 6.016947 4.438676 2.572578 3.947280 4.454765 24 H 6.016947 4.438676 2.572578 3.947280 4.454765 21 22 23 24 21 H 0.000000 22 H 1.784280 0.000000 23 H 4.558351 4.196780 0.000000 24 H 4.196780 4.558351 1.774163 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 -3.190213 1.891287 0.000000 2 6 0 -2.094995 2.394598 0.000000 3 6 0 -0.773200 1.650403 -0.000000 4 8 0 -1.042492 0.260336 0.000000 5 6 0 -0.000000 -0.609285 0.000000 6 6 0 -0.350468 -1.964950 0.000000 7 6 0 0.639772 -2.926861 0.000000 8 6 0 1.993644 -2.561243 -0.000000 9 6 0 2.329879 -1.203351 -0.000000 10 6 0 1.348369 -0.226521 -0.000000 11 1 0 1.634355 0.815285 -0.000000 12 1 0 3.374186 -0.917169 -0.000000 13 6 0 3.019056 -3.606662 -0.000000 14 8 0 4.224488 -3.415682 -0.000000 15 1 0 2.623679 -4.640008 -0.000000 16 1 0 0.368356 -3.976551 0.000000 17 1 0 -1.398462 -2.235686 0.000000 18 8 0 -1.856736 3.709541 -0.000000 19 6 0 -3.015767 4.573753 0.000000 20 1 0 -2.619792 5.584531 -0.000000 21 1 0 -3.613976 4.396386 -0.892140 22 1 0 -3.613976 4.396386 0.892140 23 1 0 -0.206240 1.946842 0.887082 24 1 0 -0.206240 1.946842 -0.887082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9215168 0.2322620 0.2157430 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 815.3161874648 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= 1.17D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 6.08D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261989/Gau-981968.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000703 Ang= 0.08 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= 12867123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1757 22. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1432 786. Error on total polarization charges = 0.01591 SCF Done: E(RB3LYP) = -688.199083221 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000253131 -0.000000000 -0.000046462 2 6 -0.000884545 -0.000000000 0.000456008 3 6 0.000088974 0.000000000 -0.000077956 4 8 0.000343360 -0.000000000 -0.000035170 5 6 -0.000492992 0.000000000 -0.000162120 6 6 0.000228218 -0.000000000 0.000025730 7 6 -0.000367450 0.000000000 0.000036487 8 6 0.000195504 -0.000000000 0.000321172 9 6 -0.000090179 0.000000000 -0.000136976 10 6 0.000276184 0.000000000 -0.000123930 11 1 -0.000029298 -0.000000000 0.000032683 12 1 0.000118975 -0.000000000 0.000012029 13 6 -0.000068032 -0.000000000 0.000394192 14 8 -0.000163900 0.000000000 -0.000421213 15 1 0.000172991 -0.000000000 -0.000032953 16 1 0.000080186 0.000000000 -0.000017518 17 1 -0.000067938 -0.000000000 0.000036720 18 8 0.000813893 0.000000000 -0.000191666 19 6 -0.000455367 0.000000000 -0.000105924 20 1 -0.000031024 -0.000000000 0.000041369 21 1 0.000030235 -0.000100505 -0.000041487 22 1 0.000030235 0.000100505 -0.000041487 23 1 0.000009419 -0.000048447 0.000039236 24 1 0.000009419 0.000048447 0.000039236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884545 RMS 0.000213637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504957 RMS 0.000114198 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= -5.64D-05 DEPred=-5.41D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.4960D-02 Trust test= 1.04D+00 RLast= 2.17D-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 0.01815 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02199 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06519 0.07464 0.10251 Eigenvalues --- 0.10683 0.11245 0.13846 0.15041 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16432 0.21509 0.22044 0.22154 0.22354 Eigenvalues --- 0.23005 0.24403 0.25000 0.25000 0.25000 Eigenvalues --- 0.25412 0.26959 0.30654 0.31994 0.33188 Eigenvalues --- 0.34201 0.34305 0.34897 0.34934 0.35260 Eigenvalues --- 0.35416 0.35623 0.35717 0.35889 0.38929 Eigenvalues --- 0.41823 0.42271 0.42768 0.45438 0.46690 Eigenvalues --- 0.47093 0.48540 0.51314 0.53385 0.94637 Eigenvalues --- 1.03111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.28987082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06122 -0.06122 Iteration 1 RMS(Cart)= 0.00071593 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 5.05D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27775 0.00005 0.00031 0.00001 0.00032 2.27807 R2 2.86652 0.00015 -0.00004 0.00045 0.00041 2.86693 R3 2.52534 -0.00050 -0.00060 -0.00075 -0.00135 2.52399 R4 2.67569 0.00016 0.00025 0.00038 0.00064 2.67632 R5 2.06684 0.00006 -0.00006 0.00019 0.00012 2.06696 R6 2.06684 0.00006 -0.00006 0.00019 0.00012 2.06696 R7 2.56546 -0.00021 -0.00007 -0.00037 -0.00044 2.56502 R8 2.64606 -0.00000 -0.00005 0.00008 0.00003 2.64609 R9 2.64872 0.00003 0.00008 0.00003 0.00011 2.64883 R10 2.60881 -0.00005 0.00002 -0.00011 -0.00010 2.60871 R11 2.04544 -0.00002 0.00000 -0.00007 -0.00007 2.04537 R12 2.65010 0.00007 0.00011 0.00013 0.00024 2.65034 R13 2.04886 0.00007 -0.00005 0.00023 0.00018 2.04905 R14 2.64354 -0.00020 0.00003 -0.00038 -0.00035 2.64319 R15 2.76725 -0.00008 -0.00039 -0.00014 -0.00053 2.76672 R16 2.61681 -0.00001 -0.00001 -0.00006 -0.00008 2.61674 R17 2.04622 0.00003 -0.00001 0.00008 0.00007 2.04629 R18 2.04156 0.00004 -0.00002 0.00012 0.00010 2.04166 R19 2.30635 -0.00045 0.00035 -0.00049 -0.00014 2.30621 R20 2.09080 0.00015 -0.00015 0.00046 0.00031 2.09110 R21 2.73209 0.00044 0.00007 0.00122 0.00129 2.73338 R22 2.05143 0.00005 -0.00001 0.00014 0.00012 2.05156 R23 2.05731 -0.00006 -0.00004 -0.00017 -0.00021 2.05710 R24 2.05731 -0.00006 -0.00004 -0.00017 -0.00021 2.05710 A1 2.19804 -0.00037 -0.00016 -0.00151 -0.00167 2.19636 A2 2.18082 0.00020 -0.00000 0.00083 0.00083 2.18164 A3 1.90433 0.00017 0.00017 0.00068 0.00085 1.90518 A4 1.89222 0.00006 -0.00001 0.00027 0.00026 1.89248 A5 1.89519 -0.00001 0.00016 -0.00007 0.00008 1.89527 A6 1.89519 -0.00001 0.00016 -0.00007 0.00008 1.89527 A7 1.94408 -0.00003 -0.00022 -0.00001 -0.00023 1.94385 A8 1.94408 -0.00003 -0.00022 -0.00001 -0.00023 1.94385 A9 1.89194 -0.00000 0.00017 -0.00011 0.00006 1.89200 A10 2.07468 -0.00007 -0.00006 -0.00024 -0.00030 2.07438 A11 2.01305 0.00008 -0.00005 0.00037 0.00032 2.01337 A12 2.16976 0.00012 0.00006 0.00038 0.00044 2.17020 A13 2.10037 -0.00020 -0.00001 -0.00075 -0.00076 2.09961 A14 2.08870 0.00002 -0.00002 0.00014 0.00013 2.08883 A15 2.07659 -0.00009 0.00011 -0.00052 -0.00041 2.07618 A16 2.11789 0.00006 -0.00009 0.00038 0.00028 2.11818 A17 2.10694 0.00013 0.00006 0.00048 0.00054 2.10748 A18 2.08866 -0.00003 -0.00003 -0.00003 -0.00006 2.08860 A19 2.08758 -0.00010 -0.00002 -0.00046 -0.00048 2.08710 A20 2.07729 -0.00015 -0.00008 -0.00060 -0.00068 2.07661 A21 2.08277 0.00017 -0.00021 0.00073 0.00051 2.08329 A22 2.12312 -0.00002 0.00029 -0.00012 0.00016 2.12329 A23 2.11107 0.00005 0.00001 0.00017 0.00019 2.11126 A24 2.08100 -0.00014 0.00015 -0.00080 -0.00065 2.08035 A25 2.09111 0.00009 -0.00016 0.00063 0.00047 2.09158 A26 2.08199 0.00014 0.00003 0.00056 0.00059 2.08257 A27 2.11530 -0.00006 -0.00001 -0.00023 -0.00024 2.11506 A28 2.08589 -0.00008 -0.00002 -0.00033 -0.00035 2.08555 A29 2.18941 -0.00014 0.00009 -0.00065 -0.00056 2.18885 A30 2.00042 0.00017 0.00013 0.00090 0.00103 2.00145 A31 2.09336 -0.00003 -0.00022 -0.00025 -0.00047 2.09289 A32 2.03225 0.00017 0.00002 0.00093 0.00096 2.03321 A33 1.83812 0.00002 -0.00014 0.00039 0.00024 1.83837 A34 1.92103 -0.00000 -0.00018 0.00001 -0.00017 1.92087 A35 1.92103 -0.00000 -0.00018 0.00001 -0.00017 1.92087 A36 1.93064 0.00004 0.00008 0.00032 0.00039 1.93103 A37 1.93064 0.00004 0.00008 0.00032 0.00039 1.93103 A38 1.92097 -0.00010 0.00033 -0.00099 -0.00066 1.92030 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11470 -0.00000 0.00019 -0.00011 0.00008 -2.11462 D3 2.11470 0.00000 -0.00019 0.00011 -0.00008 2.11462 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02689 -0.00000 0.00019 -0.00011 0.00008 1.02697 D6 -1.02689 0.00000 -0.00019 0.00011 -0.00008 -1.02697 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 -1.05734 0.00002 0.00005 0.00008 0.00012 -1.05721 D11 1.05734 -0.00002 -0.00005 -0.00008 -0.00012 1.05721 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D36 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D37 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 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 -1.06016 0.00006 -0.00009 0.00061 0.00052 -1.05964 D44 1.06016 -0.00006 0.00009 -0.00061 -0.00052 1.05964 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-2.144954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015006 0.000000 0.000934 2 6 0 0.000932 0.000000 1.206352 3 6 0 1.220296 -0.000000 2.109007 4 8 0 2.379602 -0.000000 1.295514 5 6 0 3.598649 -0.000000 1.892439 6 6 0 4.693692 -0.000000 1.019751 7 6 0 5.975746 -0.000000 1.531651 8 6 0 6.194759 -0.000000 2.916943 9 6 0 5.092032 -0.000000 3.777410 10 6 0 3.799881 -0.000000 3.279622 11 1 0 2.965479 -0.000000 3.965942 12 1 0 5.257128 -0.000000 4.847599 13 6 0 7.567205 -0.000000 3.426789 14 8 0 7.883732 -0.000000 4.605421 15 1 0 8.350402 -0.000000 2.645068 16 1 0 6.823554 -0.000000 0.855673 17 1 0 4.513247 0.000000 -0.047467 18 8 0 -1.102041 -0.000000 1.959598 19 6 0 -2.364971 0.000000 1.254471 20 1 0 -3.125991 0.000000 2.028718 21 1 0 -2.447093 0.891843 0.635715 22 1 0 -2.447093 -0.891843 0.635715 23 1 0 1.181417 -0.887154 2.747617 24 1 0 1.181417 0.887154 2.747617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205500 0.000000 3 C 2.428311 1.517114 0.000000 4 O 2.695784 2.380341 1.416249 0.000000 5 C 4.052196 3.662552 2.388193 1.357349 0.000000 6 C 4.788329 4.696469 3.640186 2.330463 1.400251 7 C 6.154146 5.983663 4.790370 3.603888 2.404320 8 C 6.833188 6.425700 5.039647 4.145414 2.790949 9 C 6.327556 5.703475 4.215911 3.676558 2.404850 10 C 5.007502 4.327870 2.832772 2.440056 1.401702 11 H 4.942326 4.050170 2.548308 2.733942 2.168022 12 H 7.139328 6.394238 4.878104 4.571374 3.388734 13 C 8.292900 7.885355 6.482268 5.608347 4.254840 14 O 9.116916 8.584416 7.115719 6.422689 5.071706 15 H 8.744729 8.472518 7.150229 6.121417 4.810988 16 H 6.861991 6.831629 5.741720 4.465666 3.387462 17 H 4.498502 4.683274 3.936230 2.521118 2.144697 18 O 2.254808 1.335638 2.327139 3.544411 4.701170 19 C 2.689915 2.366393 3.685699 4.744751 5.997647 20 H 3.738685 3.233254 4.347028 5.554201 6.726021 21 H 2.694487 2.667177 4.051631 4.952545 6.239049 22 H 2.694487 2.667177 4.051631 4.952545 6.239049 23 H 3.113170 2.134499 1.093791 2.081176 2.713187 24 H 3.113170 2.134499 1.093791 2.081176 2.713187 6 7 8 9 10 6 C 0.000000 7 C 1.380472 0.000000 8 C 2.419202 1.402497 0.000000 9 C 2.786280 2.413375 1.398718 0.000000 10 C 2.430208 2.791019 2.422184 1.384719 0.000000 11 H 3.415664 3.871367 3.395387 2.134894 1.080399 12 H 3.869093 3.392922 2.146296 1.082849 2.140589 13 C 3.748454 2.474730 1.464087 2.499884 3.770197 14 O 4.799311 3.617799 2.388219 2.911905 4.293668 15 H 4.001648 2.622726 2.172720 3.449518 4.594551 16 H 2.136173 1.084309 2.155045 3.396280 3.875323 17 H 1.082365 2.152328 3.408109 3.868420 3.402706 18 O 5.871443 7.090713 7.359335 6.455306 5.076545 19 C 7.062565 8.345322 8.719679 7.872237 6.488963 20 H 7.884507 9.115300 9.362976 8.402013 7.037930 21 H 7.206502 8.517176 8.982260 8.216083 6.841806 22 H 7.206502 8.517176 8.982260 8.216083 6.841806 23 H 4.013557 5.025058 5.094047 4.140099 2.815391 24 H 4.013557 5.025058 5.094047 4.140099 2.815391 11 12 13 14 15 11 H 0.000000 12 H 2.455397 0.000000 13 C 4.633203 2.712039 0.000000 14 O 4.959652 2.637745 1.220394 0.000000 15 H 5.544557 3.797300 1.106565 2.015134 0.000000 16 H 4.955656 4.288259 2.676501 3.896741 2.352276 17 H 4.301516 4.951265 4.625701 5.745392 4.687590 18 O 4.535432 6.984238 8.792524 9.367203 9.477265 19 C 5.980450 8.426563 10.166961 10.782615 10.805230 20 H 6.392092 8.844364 10.784203 11.307227 11.492932 21 H 6.417299 8.825552 10.434157 11.103148 11.019019 22 H 6.417299 8.825552 10.434157 11.103148 11.019019 23 H 2.335431 4.669945 6.482793 7.011384 7.224397 24 H 2.335431 4.669945 6.482793 7.011384 7.224397 16 17 18 19 20 16 H 0.000000 17 H 2.480560 0.000000 18 O 8.002107 5.963202 0.000000 19 C 9.197176 7.000352 1.446443 0.000000 20 H 10.018457 7.916344 2.025129 1.085638 0.000000 21 H 9.316043 7.050422 2.087394 1.088571 1.787945 22 H 9.316043 7.050422 2.087394 1.088571 1.787945 23 H 6.016661 4.438539 2.573363 3.948848 4.456189 24 H 6.016661 4.438539 2.573363 3.948848 4.456189 21 22 23 24 21 H 0.000000 22 H 1.783687 0.000000 23 H 4.559720 4.198361 0.000000 24 H 4.198361 4.559720 1.774308 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 -3.191231 1.887839 -0.000000 2 6 0 -2.096892 2.393460 -0.000000 3 6 0 -0.774630 1.649647 0.000000 4 8 0 -1.043116 0.259080 -0.000000 5 6 0 -0.000000 -0.609426 -0.000000 6 6 0 -0.348780 -1.965544 -0.000000 7 6 0 0.642497 -2.926311 -0.000000 8 6 0 1.996280 -2.559878 0.000000 9 6 0 2.330765 -1.201743 0.000000 10 6 0 1.348239 -0.225993 0.000000 11 1 0 1.633486 0.816071 0.000000 12 1 0 3.374936 -0.914919 0.000000 13 6 0 3.022636 -3.603978 0.000000 14 8 0 4.227679 -3.411021 0.000000 15 1 0 2.629391 -4.638311 -0.000000 16 1 0 0.372169 -3.976382 -0.000000 17 1 0 -1.396514 -2.237147 -0.000000 18 8 0 -1.860360 3.707988 0.000000 19 6 0 -3.020163 4.572310 -0.000000 20 1 0 -2.624673 5.583347 0.000000 21 1 0 -3.618425 4.394307 -0.891843 22 1 0 -3.618425 4.394307 0.891843 23 1 0 -0.207713 1.946194 0.887154 24 1 0 -0.207713 1.946194 -0.887154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9213192 0.2322437 0.2157260 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 815.2989309136 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= 1.18D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 6.07D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261989/Gau-981968.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000451 Ang= -0.05 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= 12891987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1802 621. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1108 312. Error on total polarization charges = 0.01591 SCF Done: E(RB3LYP) = -688.199085988 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000046561 -0.000000000 0.000044273 2 6 -0.000317912 0.000000000 0.000010132 3 6 0.000070339 -0.000000000 -0.000005137 4 8 0.000069299 -0.000000000 0.000041273 5 6 -0.000217667 0.000000000 -0.000011689 6 6 0.000153754 -0.000000000 0.000009767 7 6 -0.000131169 0.000000000 -0.000003091 8 6 -0.000002020 0.000000000 -0.000047159 9 6 -0.000061771 0.000000000 -0.000000516 10 6 0.000076497 0.000000000 -0.000033057 11 1 -0.000009202 -0.000000000 0.000014656 12 1 0.000034973 -0.000000000 0.000004596 13 6 0.000099864 -0.000000000 0.000345296 14 8 -0.000088051 0.000000000 -0.000251106 15 1 0.000029973 0.000000000 -0.000034556 16 1 0.000020551 0.000000000 -0.000007413 17 1 -0.000020330 0.000000000 -0.000002526 18 8 0.000254423 -0.000000000 -0.000016658 19 6 -0.000166004 0.000000000 -0.000065264 20 1 0.000058097 -0.000000000 0.000022016 21 1 0.000036074 -0.000008988 -0.000020219 22 1 0.000036074 0.000008988 -0.000020219 23 1 0.000013823 -0.000004618 0.000013300 24 1 0.000013823 0.000004618 0.000013300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345296 RMS 0.000085620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267058 RMS 0.000045055 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= -2.77D-06 DEPred=-2.14D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-03 DXNew= 5.0454D-01 1.2455D-02 Trust test= 1.29D+00 RLast= 4.15D-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 0.01815 0.02096 0.02115 0.02162 Eigenvalues --- 0.02165 0.02199 0.02215 0.02227 0.02240 Eigenvalues --- 0.02255 0.02402 0.06517 0.07449 0.10085 Eigenvalues --- 0.10681 0.11162 0.13847 0.14558 0.15642 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16424 0.21086 0.21935 0.22174 0.22747 Eigenvalues --- 0.23025 0.24174 0.24582 0.25000 0.25000 Eigenvalues --- 0.25178 0.27849 0.30331 0.32055 0.33032 Eigenvalues --- 0.34201 0.34251 0.34897 0.34921 0.35375 Eigenvalues --- 0.35413 0.35610 0.35741 0.35864 0.37481 Eigenvalues --- 0.41790 0.42203 0.42727 0.45508 0.46849 Eigenvalues --- 0.47322 0.48791 0.50730 0.53362 0.91325 Eigenvalues --- 1.02615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.44868653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27761 -0.27366 -0.00395 Iteration 1 RMS(Cart)= 0.00047273 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.07D-07 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27807 -0.00004 0.00011 -0.00008 0.00003 2.27809 R2 2.86693 0.00006 0.00011 0.00015 0.00026 2.86719 R3 2.52399 -0.00023 -0.00041 -0.00025 -0.00067 2.52332 R4 2.67632 -0.00004 0.00019 -0.00019 0.00001 2.67633 R5 2.06696 0.00001 0.00003 0.00001 0.00004 2.06700 R6 2.06696 0.00001 0.00003 0.00001 0.00004 2.06700 R7 2.56502 -0.00011 -0.00013 -0.00018 -0.00030 2.56471 R8 2.64609 0.00006 0.00001 0.00018 0.00019 2.64628 R9 2.64883 -0.00000 0.00004 -0.00002 0.00001 2.64884 R10 2.60871 -0.00007 -0.00003 -0.00016 -0.00018 2.60853 R11 2.04537 0.00001 -0.00002 0.00004 0.00002 2.04539 R12 2.65034 0.00000 0.00007 -0.00004 0.00004 2.65037 R13 2.04905 0.00002 0.00005 0.00004 0.00009 2.04914 R14 2.64319 -0.00001 -0.00009 0.00007 -0.00002 2.64317 R15 2.76672 0.00006 -0.00017 0.00028 0.00011 2.76683 R16 2.61674 -0.00002 -0.00002 -0.00006 -0.00008 2.61666 R17 2.04629 0.00001 0.00002 0.00001 0.00003 2.04632 R18 2.04166 0.00002 0.00003 0.00003 0.00006 2.04172 R19 2.30621 -0.00027 -0.00002 -0.00026 -0.00027 2.30594 R20 2.09110 0.00005 0.00008 0.00010 0.00017 2.09128 R21 2.73338 0.00007 0.00036 0.00002 0.00039 2.73377 R22 2.05156 -0.00002 0.00003 -0.00011 -0.00008 2.05148 R23 2.05710 0.00000 -0.00006 0.00004 -0.00002 2.05708 R24 2.05710 0.00000 -0.00006 0.00004 -0.00002 2.05708 A1 2.19636 -0.00006 -0.00048 -0.00002 -0.00049 2.19587 A2 2.18164 0.00004 0.00023 0.00005 0.00028 2.18193 A3 1.90518 0.00002 0.00025 -0.00004 0.00021 1.90539 A4 1.89248 -0.00003 0.00007 -0.00025 -0.00018 1.89230 A5 1.89527 0.00002 0.00003 0.00015 0.00018 1.89545 A6 1.89527 0.00002 0.00003 0.00015 0.00018 1.89545 A7 1.94385 -0.00000 -0.00008 0.00001 -0.00007 1.94378 A8 1.94385 -0.00000 -0.00008 0.00001 -0.00007 1.94378 A9 1.89200 -0.00001 0.00003 -0.00006 -0.00003 1.89197 A10 2.07438 -0.00002 -0.00009 0.00000 -0.00008 2.07429 A11 2.01337 0.00000 0.00009 -0.00003 0.00005 2.01342 A12 2.17020 0.00004 0.00013 0.00007 0.00020 2.17040 A13 2.09961 -0.00004 -0.00021 -0.00003 -0.00025 2.09936 A14 2.08883 0.00001 0.00003 0.00006 0.00010 2.08893 A15 2.07618 -0.00003 -0.00011 -0.00009 -0.00020 2.07597 A16 2.11818 0.00001 0.00007 0.00003 0.00010 2.11828 A17 2.10748 0.00002 0.00015 -0.00006 0.00010 2.10758 A18 2.08860 -0.00000 -0.00002 0.00002 0.00001 2.08860 A19 2.08710 -0.00001 -0.00014 0.00003 -0.00010 2.08700 A20 2.07661 -0.00002 -0.00019 0.00004 -0.00015 2.07646 A21 2.08329 0.00007 0.00013 0.00023 0.00036 2.08365 A22 2.12329 -0.00006 0.00006 -0.00027 -0.00021 2.12308 A23 2.11126 0.00001 0.00005 0.00001 0.00007 2.11132 A24 2.08035 -0.00004 -0.00017 -0.00013 -0.00030 2.08005 A25 2.09158 0.00003 0.00012 0.00012 0.00023 2.09181 A26 2.08257 0.00002 0.00016 -0.00003 0.00014 2.08271 A27 2.11506 -0.00000 -0.00007 0.00005 -0.00001 2.11505 A28 2.08555 -0.00002 -0.00010 -0.00002 -0.00012 2.08542 A29 2.18885 -0.00003 -0.00015 -0.00002 -0.00017 2.18868 A30 2.00145 0.00001 0.00029 -0.00017 0.00012 2.00157 A31 2.09289 0.00002 -0.00014 0.00020 0.00005 2.09294 A32 2.03321 -0.00010 0.00027 -0.00053 -0.00027 2.03294 A33 1.83837 -0.00007 0.00006 -0.00047 -0.00041 1.83795 A34 1.92087 -0.00002 -0.00006 -0.00016 -0.00021 1.92065 A35 1.92087 -0.00002 -0.00006 -0.00016 -0.00021 1.92065 A36 1.93103 0.00006 0.00011 0.00036 0.00047 1.93150 A37 1.93103 0.00006 0.00011 0.00036 0.00047 1.93150 A38 1.92030 -0.00000 -0.00016 0.00004 -0.00012 1.92018 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -2.11462 0.00001 0.00003 0.00005 0.00008 -2.11454 D3 2.11462 -0.00001 -0.00003 -0.00005 -0.00008 2.11454 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.02697 0.00001 0.00003 0.00005 0.00008 1.02705 D6 -1.02697 -0.00001 -0.00003 -0.00005 -0.00008 -1.02705 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 -1.05721 0.00001 0.00004 0.00003 0.00007 -1.05715 D11 1.05721 -0.00001 -0.00004 -0.00003 -0.00007 1.05715 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 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 -1.05964 0.00002 0.00014 0.00008 0.00021 -1.05942 D44 1.05964 -0.00002 -0.00014 -0.00008 -0.00021 1.05942 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-3.224264D-07 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 = 0.0001 ! ! R3 R(2,18) 1.3356 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.4162 -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) 1.3573 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.4003 -DE/DX = 0.0001 ! ! R9 R(5,10) 1.4017 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3805 -DE/DX = -0.0001 ! ! R11 R(6,17) 1.0824 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4025 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0843 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3987 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4641 -DE/DX = 0.0001 ! ! R16 R(9,10) 1.3847 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0828 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0804 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2204 -DE/DX = -0.0003 ! ! R20 R(13,15) 1.1066 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4464 -DE/DX = 0.0001 ! ! 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) 125.8424 -DE/DX = -0.0001 ! ! A2 A(1,2,18) 124.999 -DE/DX = 0.0 ! ! A3 A(3,2,18) 109.1586 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.4311 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.5911 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.5911 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.3744 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.3744 -DE/DX = 0.0 ! ! A9 A(23,3,24) 108.4036 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.853 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.3577 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.3435 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.2988 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.6812 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.9561 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.3627 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.75 -DE/DX = 0.0 ! ! A18 A(6,7,16) 119.6679 -DE/DX = 0.0 ! ! A19 A(8,7,16) 119.5822 -DE/DX = 0.0 ! ! A20 A(7,8,9) 118.9811 -DE/DX = 0.0 ! ! A21 A(7,8,13) 119.3635 -DE/DX = 0.0001 ! ! A22 A(9,8,13) 121.6554 -DE/DX = -0.0001 ! ! A23 A(8,9,10) 120.9661 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.1954 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.8385 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.3227 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.1843 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.493 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.4118 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.6747 -DE/DX = 0.0 ! ! A31 A(14,13,15) 119.9136 -DE/DX = 0.0 ! ! A32 A(2,18,19) 116.4942 -DE/DX = -0.0001 ! ! A33 A(18,19,20) 105.3306 -DE/DX = -0.0001 ! ! A34 A(18,19,21) 110.0575 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.0575 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.6399 -DE/DX = 0.0001 ! ! A37 A(20,19,22) 110.6399 -DE/DX = 0.0001 ! ! A38 A(21,19,22) 110.0253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.1588 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.1588 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) -180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.8412 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.8412 -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) -60.5739 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.5739 -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) 180.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 0.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 180.0 -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) -60.7127 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.7127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015006 0.000000 0.000934 2 6 0 0.000932 0.000000 1.206352 3 6 0 1.220296 -0.000000 2.109007 4 8 0 2.379602 -0.000000 1.295514 5 6 0 3.598649 -0.000000 1.892439 6 6 0 4.693692 -0.000000 1.019751 7 6 0 5.975746 -0.000000 1.531651 8 6 0 6.194759 -0.000000 2.916943 9 6 0 5.092032 -0.000000 3.777410 10 6 0 3.799881 -0.000000 3.279622 11 1 0 2.965479 -0.000000 3.965942 12 1 0 5.257128 -0.000000 4.847599 13 6 0 7.567205 -0.000000 3.426789 14 8 0 7.883732 -0.000000 4.605421 15 1 0 8.350402 -0.000000 2.645068 16 1 0 6.823554 -0.000000 0.855673 17 1 0 4.513247 0.000000 -0.047467 18 8 0 -1.102041 -0.000000 1.959598 19 6 0 -2.364971 0.000000 1.254471 20 1 0 -3.125991 0.000000 2.028718 21 1 0 -2.447093 0.891843 0.635715 22 1 0 -2.447093 -0.891843 0.635715 23 1 0 1.181417 -0.887154 2.747617 24 1 0 1.181417 0.887154 2.747617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205500 0.000000 3 C 2.428311 1.517114 0.000000 4 O 2.695784 2.380341 1.416249 0.000000 5 C 4.052196 3.662552 2.388193 1.357349 0.000000 6 C 4.788329 4.696469 3.640186 2.330463 1.400251 7 C 6.154146 5.983663 4.790370 3.603888 2.404320 8 C 6.833188 6.425700 5.039647 4.145414 2.790949 9 C 6.327556 5.703475 4.215911 3.676558 2.404850 10 C 5.007502 4.327870 2.832772 2.440056 1.401702 11 H 4.942326 4.050170 2.548308 2.733942 2.168022 12 H 7.139328 6.394238 4.878104 4.571374 3.388734 13 C 8.292900 7.885355 6.482268 5.608347 4.254840 14 O 9.116916 8.584416 7.115719 6.422689 5.071706 15 H 8.744729 8.472518 7.150229 6.121417 4.810988 16 H 6.861991 6.831629 5.741720 4.465666 3.387462 17 H 4.498502 4.683274 3.936230 2.521118 2.144697 18 O 2.254808 1.335638 2.327139 3.544411 4.701170 19 C 2.689915 2.366393 3.685699 4.744751 5.997647 20 H 3.738685 3.233254 4.347028 5.554201 6.726021 21 H 2.694487 2.667177 4.051631 4.952545 6.239049 22 H 2.694487 2.667177 4.051631 4.952545 6.239049 23 H 3.113170 2.134499 1.093791 2.081176 2.713187 24 H 3.113170 2.134499 1.093791 2.081176 2.713187 6 7 8 9 10 6 C 0.000000 7 C 1.380472 0.000000 8 C 2.419202 1.402497 0.000000 9 C 2.786280 2.413375 1.398718 0.000000 10 C 2.430208 2.791019 2.422184 1.384719 0.000000 11 H 3.415664 3.871367 3.395387 2.134894 1.080399 12 H 3.869093 3.392922 2.146296 1.082849 2.140589 13 C 3.748454 2.474730 1.464087 2.499884 3.770197 14 O 4.799311 3.617799 2.388219 2.911905 4.293668 15 H 4.001648 2.622726 2.172720 3.449518 4.594551 16 H 2.136173 1.084309 2.155045 3.396280 3.875323 17 H 1.082365 2.152328 3.408109 3.868420 3.402706 18 O 5.871443 7.090713 7.359335 6.455306 5.076545 19 C 7.062565 8.345322 8.719679 7.872237 6.488963 20 H 7.884507 9.115300 9.362976 8.402013 7.037930 21 H 7.206502 8.517176 8.982260 8.216083 6.841806 22 H 7.206502 8.517176 8.982260 8.216083 6.841806 23 H 4.013557 5.025058 5.094047 4.140099 2.815391 24 H 4.013557 5.025058 5.094047 4.140099 2.815391 11 12 13 14 15 11 H 0.000000 12 H 2.455397 0.000000 13 C 4.633203 2.712039 0.000000 14 O 4.959652 2.637745 1.220394 0.000000 15 H 5.544557 3.797300 1.106565 2.015134 0.000000 16 H 4.955656 4.288259 2.676501 3.896741 2.352276 17 H 4.301516 4.951265 4.625701 5.745392 4.687590 18 O 4.535432 6.984238 8.792524 9.367203 9.477265 19 C 5.980450 8.426563 10.166961 10.782615 10.805230 20 H 6.392092 8.844364 10.784203 11.307227 11.492932 21 H 6.417299 8.825552 10.434157 11.103148 11.019019 22 H 6.417299 8.825552 10.434157 11.103148 11.019019 23 H 2.335431 4.669945 6.482793 7.011384 7.224397 24 H 2.335431 4.669945 6.482793 7.011384 7.224397 16 17 18 19 20 16 H 0.000000 17 H 2.480560 0.000000 18 O 8.002107 5.963202 0.000000 19 C 9.197176 7.000352 1.446443 0.000000 20 H 10.018457 7.916344 2.025129 1.085638 0.000000 21 H 9.316043 7.050422 2.087394 1.088571 1.787945 22 H 9.316043 7.050422 2.087394 1.088571 1.787945 23 H 6.016661 4.438539 2.573363 3.948848 4.456189 24 H 6.016661 4.438539 2.573363 3.948848 4.456189 21 22 23 24 21 H 0.000000 22 H 1.783687 0.000000 23 H 4.559720 4.198361 0.000000 24 H 4.198361 4.559720 1.774308 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 -3.191231 1.887839 0.000000 2 6 0 -2.096892 2.393460 0.000000 3 6 0 -0.774630 1.649647 -0.000000 4 8 0 -1.043116 0.259080 0.000000 5 6 0 0.000000 -0.609426 0.000000 6 6 0 -0.348780 -1.965544 0.000000 7 6 0 0.642497 -2.926311 0.000000 8 6 0 1.996280 -2.559878 0.000000 9 6 0 2.330765 -1.201743 -0.000000 10 6 0 1.348239 -0.225993 -0.000000 11 1 0 1.633486 0.816071 -0.000000 12 1 0 3.374936 -0.914919 -0.000000 13 6 0 3.022636 -3.603978 -0.000000 14 8 0 4.227679 -3.411021 -0.000000 15 1 0 2.629391 -4.638311 0.000000 16 1 0 0.372169 -3.976382 0.000000 17 1 0 -1.396514 -2.237147 0.000000 18 8 0 -1.860360 3.707988 -0.000000 19 6 0 -3.020163 4.572310 -0.000000 20 1 0 -2.624673 5.583347 -0.000000 21 1 0 -3.618425 4.394307 -0.891843 22 1 0 -3.618425 4.394307 0.891843 23 1 0 -0.207713 1.946194 0.887154 24 1 0 -0.207713 1.946194 -0.887154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9213192 0.2322437 0.2157260 ********************************************************************** 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 -- -19.18804 -19.18365 -19.13372 -19.12736 -10.32288 Alpha occ. eigenvalues -- -10.26608 -10.26345 -10.25652 -10.23021 -10.19864 Alpha occ. eigenvalues -- -10.19792 -10.19261 -10.19073 -10.18862 -1.13136 Alpha occ. eigenvalues -- -1.09983 -1.05389 -1.04314 -0.88183 -0.80582 Alpha occ. eigenvalues -- -0.77628 -0.76654 -0.71924 -0.65738 -0.63772 Alpha occ. eigenvalues -- -0.58907 -0.58253 -0.56276 -0.53652 -0.52383 Alpha occ. eigenvalues -- -0.51458 -0.49404 -0.48580 -0.48238 -0.46375 Alpha occ. eigenvalues -- -0.45254 -0.44499 -0.43118 -0.42563 -0.41239 Alpha occ. eigenvalues -- -0.41011 -0.39154 -0.38858 -0.37727 -0.35503 Alpha occ. eigenvalues -- -0.34506 -0.32745 -0.30573 -0.28079 -0.27361 Alpha occ. eigenvalues -- -0.25143 Alpha virt. eigenvalues -- -0.07607 -0.03327 -0.01361 -0.00038 0.01109 Alpha virt. eigenvalues -- 0.01793 0.01793 0.02563 0.02970 0.03509 Alpha virt. eigenvalues -- 0.04022 0.04411 0.05165 0.05614 0.06288 Alpha virt. eigenvalues -- 0.06742 0.07470 0.07552 0.08121 0.09362 Alpha virt. eigenvalues -- 0.09935 0.10260 0.11059 0.11342 0.11941 Alpha virt. eigenvalues -- 0.12330 0.12912 0.13115 0.13959 0.14056 Alpha virt. eigenvalues -- 0.14601 0.15470 0.15935 0.16101 0.16410 Alpha virt. eigenvalues -- 0.17111 0.17370 0.17819 0.18723 0.19684 Alpha virt. eigenvalues -- 0.19848 0.19945 0.20463 0.20754 0.20958 Alpha virt. eigenvalues -- 0.21644 0.21732 0.22192 0.22480 0.22932 Alpha virt. eigenvalues -- 0.23542 0.23945 0.24667 0.25340 0.25671 Alpha virt. eigenvalues -- 0.26322 0.26766 0.26970 0.27387 0.27686 Alpha virt. eigenvalues -- 0.28411 0.28572 0.29484 0.30350 0.30617 Alpha virt. eigenvalues -- 0.30696 0.31409 0.32010 0.33109 0.33692 Alpha virt. eigenvalues -- 0.33782 0.35243 0.35686 0.36683 0.38072 Alpha virt. eigenvalues -- 0.38569 0.39985 0.41048 0.41937 0.42531 Alpha virt. eigenvalues -- 0.45354 0.45936 0.46329 0.47411 0.47576 Alpha virt. eigenvalues -- 0.48251 0.49218 0.49951 0.50474 0.51100 Alpha virt. eigenvalues -- 0.51482 0.52859 0.53159 0.53632 0.54275 Alpha virt. eigenvalues -- 0.54924 0.55412 0.56184 0.57386 0.58680 Alpha virt. eigenvalues -- 0.59141 0.59462 0.60042 0.61176 0.62966 Alpha virt. eigenvalues -- 0.63239 0.63923 0.64757 0.65284 0.66022 Alpha virt. eigenvalues -- 0.66486 0.67123 0.68537 0.68582 0.69745 Alpha virt. eigenvalues -- 0.70365 0.70974 0.72813 0.73022 0.74554 Alpha virt. eigenvalues -- 0.74592 0.76796 0.77180 0.77499 0.78102 Alpha virt. eigenvalues -- 0.78620 0.79626 0.79776 0.80768 0.81800 Alpha virt. eigenvalues -- 0.82669 0.84111 0.85988 0.87273 0.87345 Alpha virt. eigenvalues -- 0.87431 0.90171 0.90257 0.92657 0.93565 Alpha virt. eigenvalues -- 0.93751 0.96137 0.98132 0.98968 0.99250 Alpha virt. eigenvalues -- 1.02168 1.03190 1.03732 1.04242 1.06236 Alpha virt. eigenvalues -- 1.06976 1.07855 1.08500 1.09470 1.10463 Alpha virt. eigenvalues -- 1.11250 1.11624 1.12003 1.13760 1.15350 Alpha virt. eigenvalues -- 1.17386 1.17809 1.18985 1.19412 1.20449 Alpha virt. eigenvalues -- 1.21793 1.22575 1.23812 1.24717 1.25708 Alpha virt. eigenvalues -- 1.28310 1.28664 1.30710 1.32041 1.32692 Alpha virt. eigenvalues -- 1.32868 1.33116 1.35110 1.37262 1.39087 Alpha virt. eigenvalues -- 1.41058 1.43351 1.43940 1.45135 1.46443 Alpha virt. eigenvalues -- 1.49111 1.51866 1.52740 1.52989 1.54504 Alpha virt. eigenvalues -- 1.55099 1.55708 1.59351 1.61420 1.61487 Alpha virt. eigenvalues -- 1.61594 1.64852 1.66931 1.67871 1.71023 Alpha virt. eigenvalues -- 1.72374 1.74723 1.75360 1.75783 1.77912 Alpha virt. eigenvalues -- 1.78268 1.78624 1.79519 1.84497 1.85769 Alpha virt. eigenvalues -- 1.86998 1.88142 1.91762 1.93925 1.94349 Alpha virt. eigenvalues -- 1.95789 1.98944 2.02905 2.06064 2.06803 Alpha virt. eigenvalues -- 2.07260 2.10202 2.15632 2.15778 2.17793 Alpha virt. eigenvalues -- 2.19201 2.22242 2.25600 2.26813 2.26925 Alpha virt. eigenvalues -- 2.29516 2.33178 2.35237 2.36044 2.38120 Alpha virt. eigenvalues -- 2.40430 2.44566 2.44686 2.47854 2.49258 Alpha virt. eigenvalues -- 2.53459 2.55959 2.56656 2.61334 2.62203 Alpha virt. eigenvalues -- 2.63740 2.64837 2.65311 2.68916 2.69326 Alpha virt. eigenvalues -- 2.72501 2.74027 2.74574 2.74683 2.75933 Alpha virt. eigenvalues -- 2.77602 2.80078 2.80687 2.84876 2.86931 Alpha virt. eigenvalues -- 2.87051 2.90520 2.91994 2.96023 2.97979 Alpha virt. eigenvalues -- 3.00310 3.07248 3.07267 3.09775 3.10399 Alpha virt. eigenvalues -- 3.11051 3.11368 3.13549 3.13640 3.16717 Alpha virt. eigenvalues -- 3.20642 3.21584 3.24185 3.24901 3.26679 Alpha virt. eigenvalues -- 3.29172 3.31204 3.31589 3.33238 3.33578 Alpha virt. eigenvalues -- 3.35243 3.35772 3.36348 3.37857 3.39862 Alpha virt. eigenvalues -- 3.41241 3.42667 3.43194 3.45337 3.46670 Alpha virt. eigenvalues -- 3.48345 3.49247 3.50937 3.52019 3.54741 Alpha virt. eigenvalues -- 3.56856 3.57228 3.58753 3.59674 3.60121 Alpha virt. eigenvalues -- 3.61291 3.61563 3.63972 3.65381 3.68015 Alpha virt. eigenvalues -- 3.68326 3.71263 3.75079 3.76181 3.76545 Alpha virt. eigenvalues -- 3.80278 3.82753 3.88015 3.89437 3.91853 Alpha virt. eigenvalues -- 3.94225 3.95817 3.96337 3.99613 4.02678 Alpha virt. eigenvalues -- 4.06490 4.09930 4.13118 4.14476 4.16873 Alpha virt. eigenvalues -- 4.18171 4.19519 4.24429 4.34781 4.47102 Alpha virt. eigenvalues -- 4.54487 4.67453 4.79787 4.90902 4.97643 Alpha virt. eigenvalues -- 5.01448 5.02999 5.06276 5.21793 5.25506 Alpha virt. eigenvalues -- 5.27908 5.37418 5.50479 5.71197 6.00895 Alpha virt. eigenvalues -- 6.03578 6.07249 6.75860 6.78392 6.85265 Alpha virt. eigenvalues -- 6.86827 6.90884 6.96531 6.98434 6.99559 Alpha virt. eigenvalues -- 7.00345 7.02888 7.09362 7.12642 7.20669 Alpha virt. eigenvalues -- 7.20925 7.23658 7.24273 7.38376 7.45863 Alpha virt. eigenvalues -- 7.50249 7.55575 23.72990 23.95476 23.98751 Alpha virt. eigenvalues -- 23.99512 24.03110 24.05087 24.11807 24.13669 Alpha virt. eigenvalues -- 24.15648 24.19819 49.96721 49.98570 49.99724 Alpha virt. eigenvalues -- 50.05099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.166280 0.458232 -0.056515 0.042270 -0.015998 0.022554 2 C 0.458232 7.311037 -2.150042 -0.386204 0.205385 0.953947 3 C -0.056515 -2.150042 7.815989 0.545137 -0.431236 -1.253085 4 O 0.042270 -0.386204 0.545137 8.467115 0.363616 -0.949005 5 C -0.015998 0.205385 -0.431236 0.363616 9.332525 -1.502650 6 C 0.022554 0.953947 -1.253085 -0.949005 -1.502650 14.136322 7 C -0.000205 -0.016234 0.188260 0.020203 0.886566 -2.050835 8 C -0.000222 0.016931 -0.145251 -0.026099 -1.477331 1.263659 9 C 0.001388 -0.034351 0.123805 0.020801 -0.836424 -1.066481 10 C -0.007884 -1.136044 0.986442 0.391057 -0.392633 -4.228662 11 H 0.000075 -0.010721 -0.000015 -0.007043 -0.136566 -0.008407 12 H 0.000001 -0.000501 0.002444 -0.000294 0.014245 -0.023641 13 C -0.000051 -0.007906 -0.025364 0.006350 -0.227676 0.184645 14 O -0.000000 -0.000031 -0.000795 -0.000018 0.003371 0.008198 15 H -0.000000 -0.000019 -0.000055 -0.000000 0.015786 0.023661 16 H 0.000001 -0.000007 -0.000171 -0.000552 0.015618 -0.009101 17 H -0.000101 -0.003288 0.000844 0.007591 -0.085037 0.476802 18 O -0.069144 -0.040884 0.146561 -0.002304 0.011544 0.007429 19 C -0.010183 0.091660 -0.245858 -0.002868 0.011977 0.017339 20 H 0.001631 -0.003276 0.020324 -0.000001 -0.000259 -0.000016 21 H -0.002035 -0.001274 -0.005455 0.000037 -0.000520 -0.000193 22 H -0.002035 -0.001274 -0.005455 0.000037 -0.000520 -0.000193 23 H -0.002042 -0.047540 0.453579 -0.030396 -0.074022 -0.026670 24 H -0.002042 -0.047540 0.453579 -0.030396 -0.074022 -0.026670 7 8 9 10 11 12 1 O -0.000205 -0.000222 0.001388 -0.007884 0.000075 0.000001 2 C -0.016234 0.016931 -0.034351 -1.136044 -0.010721 -0.000501 3 C 0.188260 -0.145251 0.123805 0.986442 -0.000015 0.002444 4 O 0.020203 -0.026099 0.020801 0.391057 -0.007043 -0.000294 5 C 0.886566 -1.477331 -0.836424 -0.392633 -0.136566 0.014245 6 C -2.050835 1.263659 -1.066481 -4.228662 -0.008407 -0.023641 7 C 8.430911 -0.942822 -0.146456 0.001553 -0.003774 0.035394 8 C -0.942822 7.103641 0.753802 -0.452642 0.032555 -0.050868 9 C -0.146456 0.753802 5.777687 1.374626 0.000852 0.410395 10 C 0.001553 -0.452642 1.374626 9.098713 0.474797 -0.018773 11 H -0.003774 0.032555 0.000852 0.474797 0.534311 -0.005596 12 H 0.035394 -0.050868 0.410395 -0.018773 -0.005596 0.534841 13 C -0.234497 -0.467991 -0.073016 0.127421 0.004820 -0.027628 14 O 0.018248 -0.014501 -0.062737 -0.042493 0.000150 0.005564 15 H 0.115649 -0.172934 -0.036628 -0.009105 0.000027 0.000134 16 H 0.429233 -0.093809 -0.002050 -0.001532 0.000084 -0.000346 17 H -0.077457 0.016793 -0.000745 0.016650 -0.000278 0.000088 18 O -0.000079 -0.000621 -0.001913 0.003521 -0.000060 0.000002 19 C -0.000200 0.000001 -0.001125 -0.025329 -0.000066 0.000000 20 H 0.000002 0.000001 -0.000006 0.000256 0.000000 0.000000 21 H -0.000002 -0.000006 0.000006 0.000051 -0.000000 0.000000 22 H -0.000002 -0.000006 0.000006 0.000051 -0.000000 0.000000 23 H 0.000994 -0.000858 0.015386 0.060594 -0.001403 0.000045 24 H 0.000994 -0.000858 0.015386 0.060594 -0.001403 0.000045 13 14 15 16 17 18 1 O -0.000051 -0.000000 -0.000000 0.000001 -0.000101 -0.069144 2 C -0.007906 -0.000031 -0.000019 -0.000007 -0.003288 -0.040884 3 C -0.025364 -0.000795 -0.000055 -0.000171 0.000844 0.146561 4 O 0.006350 -0.000018 -0.000000 -0.000552 0.007591 -0.002304 5 C -0.227676 0.003371 0.015786 0.015618 -0.085037 0.011544 6 C 0.184645 0.008198 0.023661 -0.009101 0.476802 0.007429 7 C -0.234497 0.018248 0.115649 0.429233 -0.077457 -0.000079 8 C -0.467991 -0.014501 -0.172934 -0.093809 0.016793 -0.000621 9 C -0.073016 -0.062737 -0.036628 -0.002050 -0.000745 -0.001913 10 C 0.127421 -0.042493 -0.009105 -0.001532 0.016650 0.003521 11 H 0.004820 0.000150 0.000027 0.000084 -0.000278 -0.000060 12 H -0.027628 0.005564 0.000134 -0.000346 0.000088 0.000002 13 C 5.730659 0.380486 0.411912 -0.000061 0.002710 -0.000072 14 O 0.380486 8.272236 -0.069882 0.000377 -0.000008 -0.000000 15 H 0.411912 -0.069882 0.606859 0.007736 0.000036 -0.000000 16 H -0.000061 0.000377 0.007736 0.539105 -0.005551 0.000000 17 H 0.002710 -0.000008 0.000036 -0.005551 0.533143 -0.000005 18 O -0.000072 -0.000000 -0.000000 0.000000 -0.000005 8.274741 19 C -0.000037 0.000000 0.000000 0.000000 -0.000001 0.185228 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.041238 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.031244 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.031244 23 H -0.000398 0.000000 0.000000 -0.000001 0.000098 0.007100 24 H -0.000398 0.000000 0.000000 -0.000001 0.000098 0.007100 19 20 21 22 23 24 1 O -0.010183 0.001631 -0.002035 -0.002035 -0.002042 -0.002042 2 C 0.091660 -0.003276 -0.001274 -0.001274 -0.047540 -0.047540 3 C -0.245858 0.020324 -0.005455 -0.005455 0.453579 0.453579 4 O -0.002868 -0.000001 0.000037 0.000037 -0.030396 -0.030396 5 C 0.011977 -0.000259 -0.000520 -0.000520 -0.074022 -0.074022 6 C 0.017339 -0.000016 -0.000193 -0.000193 -0.026670 -0.026670 7 C -0.000200 0.000002 -0.000002 -0.000002 0.000994 0.000994 8 C 0.000001 0.000001 -0.000006 -0.000006 -0.000858 -0.000858 9 C -0.001125 -0.000006 0.000006 0.000006 0.015386 0.015386 10 C -0.025329 0.000256 0.000051 0.000051 0.060594 0.060594 11 H -0.000066 0.000000 -0.000000 -0.000000 -0.001403 -0.001403 12 H 0.000000 0.000000 0.000000 0.000000 0.000045 0.000045 13 C -0.000037 0.000000 -0.000000 -0.000000 -0.000398 -0.000398 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 -0.000001 0.000000 0.000000 0.000000 0.000098 0.000098 18 O 0.185228 -0.041238 -0.031244 -0.031244 0.007100 0.007100 19 C 4.861600 0.398006 0.419234 0.419234 -0.000477 -0.000477 20 H 0.398006 0.521844 -0.024733 -0.024733 0.000007 0.000007 21 H 0.419234 -0.024733 0.525657 -0.032827 -0.000059 0.000166 22 H 0.419234 -0.024733 -0.032827 0.525657 0.000166 -0.000059 23 H -0.000477 0.000007 -0.000059 0.000166 0.512317 -0.042850 24 H -0.000477 0.000007 0.000166 -0.000059 -0.042850 0.512317 Mulliken charges: 1 1 O -0.523976 2 C 0.849943 3 C -0.417668 4 O -0.429033 5 C 0.394258 6 C 0.051055 7 C -0.655443 8 C 0.659434 9 C -0.232210 10 C -0.281231 11 H 0.127661 12 H 0.124449 13 C 0.216094 14 O -0.498165 15 H 0.106823 16 H 0.121026 17 H 0.117618 18 O -0.424418 19 C -0.117659 20 H 0.152184 21 H 0.153197 22 H 0.153197 23 H 0.176431 24 H 0.176431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.523976 2 C 0.849943 3 C -0.064805 4 O -0.429033 5 C 0.394258 6 C 0.168673 7 C -0.534416 8 C 0.659434 9 C -0.107761 10 C -0.153570 13 C 0.322916 14 O -0.498165 18 O -0.424418 19 C 0.340920 Electronic spatial extent (au): = 4700.0488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8081 Y= 4.9804 Z= -0.0000 Tot= 5.7175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.4463 YY= -61.8720 ZZ= -81.6592 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1205 YY= 23.4538 ZZ= 3.6666 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -119.8540 YYY= 96.3332 ZZZ= -0.0000 XYY= -117.0734 XXY= 123.3488 XXZ= -0.0000 XZZ= -10.4360 YZZ= 16.1695 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3250.3713 YYYY= -2899.7434 ZZZZ= -97.8967 XXXY= 1635.3423 XXXZ= 0.0000 YYYX= 1054.0384 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1123.0393 XXZZ= -429.6748 YYZZ= -598.6828 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 394.3156 N-N= 8.152989309136D+02 E-N=-3.239429419608D+03 KE= 6.855447553333D+02 Symmetry A' KE= 6.580487679936D+02 Symmetry A" KE= 2.749598733961D+01 B after Tr= -0.003616 -0.000000 -0.000558 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 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=1.20550034 B2=1.51711363 B3=1.41624896 B4=1.3573486 B5=1.40025128 B6=1.38047229 B7=1.40249739 B8=1.39871768 B9=1.40170211 B10=1.08039943 B11=1.08284889 B12=1.46408716 B13=1.22039439 B14=1.1065647 B15=1.08430912 B16=1.08236531 B17=1.33563817 B18=1.44644278 B19=1.08563788 B20=1.08857139 B21=1.08857139 B22=1.09379063 B23=1.09379063 A1=125.84238345 A2=108.43110745 A3=118.85300038 A4=115.35769745 A5=119.68120683 A6=120.74995039 A7=118.98114711 A8=120.29884529 A9=121.18428269 A10=119.83847053 A11=119.36345279 A12=125.41175236 A13=114.67465231 A14=119.58216222 A15=121.36267953 A16=124.99898401 A17=116.49415429 A18=105.33057107 A19=110.05751985 A20=110.05751985 A21=111.37437036 A22=111.37437036 D1=0. D2=180. D3=180. D4=180. D5=0. D6=0. D7=0. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. D15=180. D16=180. D17=180. D18=-60.71265985 D19=60.71265985 D20=-60.57387649 D21=60.57387649 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 1\\0,1\O,0.0150056212,0.0000000156, 0.0009340396\C,0.0009319049,0.0000000042,1.2063522264\C,1.2202960566,- 0.0000000067,2.109006553\O,2.3796022119,-0.0000000013,1.2955138618\C,3 .5986490333,-0.0000000093,1.8924393747\C,4.6936919538,-0.0000000032,1. 0197512018\C,5.9757457885,-0.0000000105,1.5316512917\C,6.194759079,-0. 000000024,2.9169426346\C,5.0920316244,-0.00000003,3.7774095547\C,3.799 8809294,-0.0000000228,3.2796216045\H,2.9654789678,-0.0000000277,3.9659 424406\H,5.257128051,-0.0000000405,4.8475987366\C,7.5672049766,-0.0000 000315,3.426789157\O,7.8837317919,-0.0000000433,4.6054210896\H,8.35040 22381,-0.0000000256,2.6450683122\H,6.823554348,-0.0000000057,0.8556728 014\H,4.5132472471,0.0000000073,-0.0474668545\O,-1.1020414179,-0.00000 00008,1.9595979861\C,-2.3649714195,0.0000000083,1.2544706766\H,-3.1259 909132,0.0000000025,2.0287180121\H,-2.4470925557,0.8918434456,0.635714 6013\H,-2.4470925592,-0.891843417,0.6357145844\H,1.1814169149,-0.88715 4222,2.7476173556\H,1.1814169183,0.8871541966,2.7476173724\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-688.199086\RMSD=2.985e-09\RMSF=8.562e-05 \Dipole=-2.2398684,0.,-0.2072541\Quadrupole=5.5084093,2.726053,-8.2344 622,0.0000002,-19.0650159,0.0000001\PG=CS [SG(C10H6O4),X(H4)]\\@ The archive entry for this job was punched. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 58 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 44.3 seconds. File lengths (MBytes): RWF= 193 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 15:16:03 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-1704971/261989/Gau-981968.chk" -------------------------------------- C10H10O4 SN2 product Cs (H2O) isomer 1 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0150056212,0.0000000156,0.0009340396 C,0,0.0009319049,0.0000000042,1.2063522264 C,0,1.2202960566,-0.0000000067,2.109006553 O,0,2.3796022119,-0.0000000013,1.2955138618 C,0,3.5986490333,-0.0000000093,1.8924393747 C,0,4.6936919538,-0.0000000032,1.0197512018 C,0,5.9757457885,-0.0000000105,1.5316512917 C,0,6.194759079,-0.000000024,2.9169426346 C,0,5.0920316244,-0.00000003,3.7774095547 C,0,3.7998809294,-0.0000000228,3.2796216045 H,0,2.9654789678,-0.0000000277,3.9659424406 H,0,5.257128051,-0.0000000405,4.8475987366 C,0,7.5672049766,-0.0000000315,3.426789157 O,0,7.8837317919,-0.0000000433,4.6054210896 H,0,8.3504022381,-0.0000000256,2.6450683122 H,0,6.823554348,-0.0000000057,0.8556728014 H,0,4.5132472471,0.0000000073,-0.0474668545 O,0,-1.1020414179,-0.0000000008,1.9595979861 C,0,-2.3649714195,0.0000000083,1.2544706766 H,0,-3.1259909132,0.0000000025,2.0287180121 H,0,-2.4470925557,0.8918434456,0.6357146013 H,0,-2.4470925592,-0.891843417,0.6357145844 H,0,1.1814169149,-0.887154222,2.7476173556 H,0,1.1814169183,0.8871541966,2.7476173724 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) 1.3356 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4162 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) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4003 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.4017 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3805 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4025 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3987 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.4641 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3847 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0804 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) 1.4464 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) 125.8424 calculate D2E/DX2 analytically ! ! A2 A(1,2,18) 124.999 calculate D2E/DX2 analytically ! ! A3 A(3,2,18) 109.1586 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 108.4311 calculate D2E/DX2 analytically ! ! A5 A(2,3,23) 108.5911 calculate D2E/DX2 analytically ! ! A6 A(2,3,24) 108.5911 calculate D2E/DX2 analytically ! ! A7 A(4,3,23) 111.3744 calculate D2E/DX2 analytically ! ! A8 A(4,3,24) 111.3744 calculate D2E/DX2 analytically ! ! A9 A(23,3,24) 108.4036 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.853 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 115.3577 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 124.3435 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 120.2988 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 119.6812 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 118.9561 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 121.3627 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.75 calculate D2E/DX2 analytically ! ! A18 A(6,7,16) 119.6679 calculate D2E/DX2 analytically ! ! A19 A(8,7,16) 119.5822 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 118.9811 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 119.3635 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 121.6554 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 120.9661 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 119.1954 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.8385 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 119.3227 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 121.1843 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.493 calculate D2E/DX2 analytically ! ! A29 A(8,13,14) 125.4118 calculate D2E/DX2 analytically ! ! A30 A(8,13,15) 114.6747 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 119.9136 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 116.4942 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 105.3306 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.0575 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 110.0575 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.6399 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.6399 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.0253 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,23) -121.1588 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,24) 121.1588 calculate D2E/DX2 analytically ! ! D4 D(18,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(18,2,3,23) 58.8412 calculate D2E/DX2 analytically ! ! D6 D(18,2,3,24) -58.8412 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) -60.5739 calculate D2E/DX2 analytically ! ! D11 D(24,3,4,5) 60.5739 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) 180.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,13,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,15) 180.0 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) -60.7127 calculate D2E/DX2 analytically ! ! D44 D(2,18,19,22) 60.7127 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 0.015006 0.000000 0.000934 2 6 0 0.000932 0.000000 1.206352 3 6 0 1.220296 -0.000000 2.109007 4 8 0 2.379602 -0.000000 1.295514 5 6 0 3.598649 -0.000000 1.892439 6 6 0 4.693692 -0.000000 1.019751 7 6 0 5.975746 -0.000000 1.531651 8 6 0 6.194759 -0.000000 2.916943 9 6 0 5.092032 -0.000000 3.777410 10 6 0 3.799881 -0.000000 3.279622 11 1 0 2.965479 -0.000000 3.965942 12 1 0 5.257128 -0.000000 4.847599 13 6 0 7.567205 -0.000000 3.426789 14 8 0 7.883732 -0.000000 4.605421 15 1 0 8.350402 -0.000000 2.645068 16 1 0 6.823554 -0.000000 0.855673 17 1 0 4.513247 0.000000 -0.047467 18 8 0 -1.102041 -0.000000 1.959598 19 6 0 -2.364971 0.000000 1.254471 20 1 0 -3.125991 0.000000 2.028718 21 1 0 -2.447093 0.891843 0.635715 22 1 0 -2.447093 -0.891843 0.635715 23 1 0 1.181417 -0.887154 2.747617 24 1 0 1.181417 0.887154 2.747617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205500 0.000000 3 C 2.428311 1.517114 0.000000 4 O 2.695784 2.380341 1.416249 0.000000 5 C 4.052196 3.662552 2.388193 1.357349 0.000000 6 C 4.788329 4.696469 3.640186 2.330463 1.400251 7 C 6.154146 5.983663 4.790370 3.603888 2.404320 8 C 6.833188 6.425700 5.039647 4.145414 2.790949 9 C 6.327556 5.703475 4.215911 3.676558 2.404850 10 C 5.007502 4.327870 2.832772 2.440056 1.401702 11 H 4.942326 4.050170 2.548308 2.733942 2.168022 12 H 7.139328 6.394238 4.878104 4.571374 3.388734 13 C 8.292900 7.885355 6.482268 5.608347 4.254840 14 O 9.116916 8.584416 7.115719 6.422689 5.071706 15 H 8.744729 8.472518 7.150229 6.121417 4.810988 16 H 6.861991 6.831629 5.741720 4.465666 3.387462 17 H 4.498502 4.683274 3.936230 2.521118 2.144697 18 O 2.254808 1.335638 2.327139 3.544411 4.701170 19 C 2.689915 2.366393 3.685699 4.744751 5.997647 20 H 3.738685 3.233254 4.347028 5.554201 6.726021 21 H 2.694487 2.667177 4.051631 4.952545 6.239049 22 H 2.694487 2.667177 4.051631 4.952545 6.239049 23 H 3.113170 2.134499 1.093791 2.081176 2.713187 24 H 3.113170 2.134499 1.093791 2.081176 2.713187 6 7 8 9 10 6 C 0.000000 7 C 1.380472 0.000000 8 C 2.419202 1.402497 0.000000 9 C 2.786280 2.413375 1.398718 0.000000 10 C 2.430208 2.791019 2.422184 1.384719 0.000000 11 H 3.415664 3.871367 3.395387 2.134894 1.080399 12 H 3.869093 3.392922 2.146296 1.082849 2.140589 13 C 3.748454 2.474730 1.464087 2.499884 3.770197 14 O 4.799311 3.617799 2.388219 2.911905 4.293668 15 H 4.001648 2.622726 2.172720 3.449518 4.594551 16 H 2.136173 1.084309 2.155045 3.396280 3.875323 17 H 1.082365 2.152328 3.408109 3.868420 3.402706 18 O 5.871443 7.090713 7.359335 6.455306 5.076545 19 C 7.062565 8.345322 8.719679 7.872237 6.488963 20 H 7.884507 9.115300 9.362976 8.402013 7.037930 21 H 7.206502 8.517176 8.982260 8.216083 6.841806 22 H 7.206502 8.517176 8.982260 8.216083 6.841806 23 H 4.013557 5.025058 5.094047 4.140099 2.815391 24 H 4.013557 5.025058 5.094047 4.140099 2.815391 11 12 13 14 15 11 H 0.000000 12 H 2.455397 0.000000 13 C 4.633203 2.712039 0.000000 14 O 4.959652 2.637745 1.220394 0.000000 15 H 5.544557 3.797300 1.106565 2.015134 0.000000 16 H 4.955656 4.288259 2.676501 3.896741 2.352276 17 H 4.301516 4.951265 4.625701 5.745392 4.687590 18 O 4.535432 6.984238 8.792524 9.367203 9.477265 19 C 5.980450 8.426563 10.166961 10.782615 10.805230 20 H 6.392092 8.844364 10.784203 11.307227 11.492932 21 H 6.417299 8.825552 10.434157 11.103148 11.019019 22 H 6.417299 8.825552 10.434157 11.103148 11.019019 23 H 2.335431 4.669945 6.482793 7.011384 7.224397 24 H 2.335431 4.669945 6.482793 7.011384 7.224397 16 17 18 19 20 16 H 0.000000 17 H 2.480560 0.000000 18 O 8.002107 5.963202 0.000000 19 C 9.197176 7.000352 1.446443 0.000000 20 H 10.018457 7.916344 2.025129 1.085638 0.000000 21 H 9.316043 7.050422 2.087394 1.088571 1.787945 22 H 9.316043 7.050422 2.087394 1.088571 1.787945 23 H 6.016661 4.438539 2.573363 3.948848 4.456189 24 H 6.016661 4.438539 2.573363 3.948848 4.456189 21 22 23 24 21 H 0.000000 22 H 1.783687 0.000000 23 H 4.559720 4.198361 0.000000 24 H 4.198361 4.559720 1.774308 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 -3.191231 1.887839 -0.000000 2 6 0 -2.096892 2.393460 -0.000000 3 6 0 -0.774630 1.649647 -0.000000 4 8 0 -1.043116 0.259080 -0.000000 5 6 0 -0.000000 -0.609426 0.000000 6 6 0 -0.348780 -1.965544 0.000000 7 6 0 0.642497 -2.926311 0.000000 8 6 0 1.996280 -2.559878 0.000000 9 6 0 2.330765 -1.201743 0.000000 10 6 0 1.348239 -0.225993 0.000000 11 1 0 1.633486 0.816071 0.000000 12 1 0 3.374936 -0.914919 0.000000 13 6 0 3.022636 -3.603978 0.000000 14 8 0 4.227679 -3.411021 0.000000 15 1 0 2.629391 -4.638311 0.000000 16 1 0 0.372169 -3.976382 0.000000 17 1 0 -1.396514 -2.237147 0.000000 18 8 0 -1.860360 3.707988 -0.000000 19 6 0 -3.020163 4.572310 -0.000000 20 1 0 -2.624673 5.583347 -0.000000 21 1 0 -3.618425 4.394307 -0.891843 22 1 0 -3.618425 4.394307 0.891843 23 1 0 -0.207713 1.946194 0.887154 24 1 0 -0.207713 1.946194 -0.887154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9213192 0.2322437 0.2157260 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 815.2989309136 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= 1.18D-06 NBF= 308 130 NBsUse= 437 1.00D-06 EigRej= 6.07D-07 NBFU= 307 130 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261989/Gau-981968.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= 12891987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 560 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1588 1210. Error on total polarization charges = 0.01591 SCF Done: E(RB3LYP) = -688.199085988 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.20471662D+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= 2.10D+02 8.09D+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= 5.89D+01 1.40D+00. 69 vectors produced by pass 2 Test12= 2.85D-14 1.45D-09 XBig12= 6.40D-01 9.49D-02. 69 vectors produced by pass 3 Test12= 2.85D-14 1.45D-09 XBig12= 4.82D-03 8.70D-03. 69 vectors produced by pass 4 Test12= 2.85D-14 1.45D-09 XBig12= 1.62D-05 3.76D-04. 67 vectors produced by pass 5 Test12= 2.85D-14 1.45D-09 XBig12= 3.17D-08 1.76D-05. 30 vectors produced by pass 6 Test12= 2.85D-14 1.45D-09 XBig12= 4.11D-11 5.49D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.45D-09 XBig12= 7.79D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 445 with 69 vectors. Isotropic polarizability for W= 0.000000 184.86 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 -- -19.18804 -19.18365 -19.13372 -19.12736 -10.32288 Alpha occ. eigenvalues -- -10.26608 -10.26345 -10.25652 -10.23021 -10.19864 Alpha occ. eigenvalues -- -10.19792 -10.19261 -10.19073 -10.18862 -1.13136 Alpha occ. eigenvalues -- -1.09983 -1.05389 -1.04314 -0.88183 -0.80582 Alpha occ. eigenvalues -- -0.77628 -0.76654 -0.71924 -0.65738 -0.63772 Alpha occ. eigenvalues -- -0.58907 -0.58253 -0.56276 -0.53652 -0.52383 Alpha occ. eigenvalues -- -0.51458 -0.49404 -0.48580 -0.48238 -0.46375 Alpha occ. eigenvalues -- -0.45254 -0.44499 -0.43118 -0.42563 -0.41239 Alpha occ. eigenvalues -- -0.41011 -0.39154 -0.38858 -0.37727 -0.35503 Alpha occ. eigenvalues -- -0.34506 -0.32745 -0.30573 -0.28079 -0.27361 Alpha occ. eigenvalues -- -0.25143 Alpha virt. eigenvalues -- -0.07607 -0.03327 -0.01361 -0.00038 0.01109 Alpha virt. eigenvalues -- 0.01793 0.01793 0.02563 0.02970 0.03509 Alpha virt. eigenvalues -- 0.04022 0.04411 0.05165 0.05614 0.06288 Alpha virt. eigenvalues -- 0.06742 0.07470 0.07552 0.08121 0.09362 Alpha virt. eigenvalues -- 0.09935 0.10260 0.11059 0.11342 0.11941 Alpha virt. eigenvalues -- 0.12330 0.12912 0.13115 0.13959 0.14056 Alpha virt. eigenvalues -- 0.14601 0.15470 0.15935 0.16101 0.16410 Alpha virt. eigenvalues -- 0.17111 0.17370 0.17819 0.18723 0.19684 Alpha virt. eigenvalues -- 0.19848 0.19945 0.20463 0.20754 0.20958 Alpha virt. eigenvalues -- 0.21644 0.21732 0.22192 0.22480 0.22932 Alpha virt. eigenvalues -- 0.23542 0.23945 0.24667 0.25340 0.25671 Alpha virt. eigenvalues -- 0.26322 0.26766 0.26970 0.27387 0.27686 Alpha virt. eigenvalues -- 0.28411 0.28572 0.29484 0.30350 0.30617 Alpha virt. eigenvalues -- 0.30696 0.31409 0.32010 0.33109 0.33692 Alpha virt. eigenvalues -- 0.33782 0.35243 0.35686 0.36683 0.38072 Alpha virt. eigenvalues -- 0.38569 0.39985 0.41048 0.41937 0.42531 Alpha virt. eigenvalues -- 0.45354 0.45936 0.46329 0.47411 0.47576 Alpha virt. eigenvalues -- 0.48251 0.49218 0.49951 0.50474 0.51100 Alpha virt. eigenvalues -- 0.51482 0.52859 0.53159 0.53632 0.54275 Alpha virt. eigenvalues -- 0.54924 0.55412 0.56184 0.57386 0.58680 Alpha virt. eigenvalues -- 0.59141 0.59462 0.60042 0.61176 0.62966 Alpha virt. eigenvalues -- 0.63239 0.63923 0.64757 0.65284 0.66022 Alpha virt. eigenvalues -- 0.66486 0.67123 0.68537 0.68582 0.69745 Alpha virt. eigenvalues -- 0.70365 0.70974 0.72813 0.73022 0.74554 Alpha virt. eigenvalues -- 0.74592 0.76796 0.77180 0.77499 0.78102 Alpha virt. eigenvalues -- 0.78620 0.79626 0.79776 0.80768 0.81800 Alpha virt. eigenvalues -- 0.82669 0.84111 0.85988 0.87273 0.87345 Alpha virt. eigenvalues -- 0.87431 0.90171 0.90257 0.92657 0.93565 Alpha virt. eigenvalues -- 0.93751 0.96137 0.98132 0.98968 0.99250 Alpha virt. eigenvalues -- 1.02168 1.03190 1.03732 1.04242 1.06236 Alpha virt. eigenvalues -- 1.06976 1.07855 1.08500 1.09470 1.10463 Alpha virt. eigenvalues -- 1.11250 1.11624 1.12003 1.13760 1.15350 Alpha virt. eigenvalues -- 1.17386 1.17809 1.18985 1.19412 1.20449 Alpha virt. eigenvalues -- 1.21793 1.22575 1.23812 1.24717 1.25708 Alpha virt. eigenvalues -- 1.28310 1.28664 1.30710 1.32041 1.32692 Alpha virt. eigenvalues -- 1.32868 1.33116 1.35110 1.37262 1.39087 Alpha virt. eigenvalues -- 1.41058 1.43351 1.43940 1.45135 1.46443 Alpha virt. eigenvalues -- 1.49111 1.51866 1.52740 1.52989 1.54504 Alpha virt. eigenvalues -- 1.55099 1.55708 1.59351 1.61420 1.61487 Alpha virt. eigenvalues -- 1.61594 1.64852 1.66931 1.67871 1.71023 Alpha virt. eigenvalues -- 1.72374 1.74723 1.75360 1.75783 1.77912 Alpha virt. eigenvalues -- 1.78268 1.78624 1.79519 1.84497 1.85769 Alpha virt. eigenvalues -- 1.86998 1.88142 1.91762 1.93925 1.94349 Alpha virt. eigenvalues -- 1.95789 1.98944 2.02905 2.06064 2.06803 Alpha virt. eigenvalues -- 2.07260 2.10202 2.15632 2.15778 2.17793 Alpha virt. eigenvalues -- 2.19201 2.22242 2.25600 2.26813 2.26925 Alpha virt. eigenvalues -- 2.29516 2.33178 2.35237 2.36044 2.38120 Alpha virt. eigenvalues -- 2.40430 2.44566 2.44686 2.47854 2.49258 Alpha virt. eigenvalues -- 2.53459 2.55959 2.56656 2.61334 2.62203 Alpha virt. eigenvalues -- 2.63740 2.64837 2.65311 2.68916 2.69326 Alpha virt. eigenvalues -- 2.72501 2.74027 2.74574 2.74683 2.75933 Alpha virt. eigenvalues -- 2.77602 2.80078 2.80687 2.84876 2.86931 Alpha virt. eigenvalues -- 2.87051 2.90520 2.91994 2.96023 2.97979 Alpha virt. eigenvalues -- 3.00310 3.07248 3.07267 3.09775 3.10399 Alpha virt. eigenvalues -- 3.11051 3.11368 3.13549 3.13640 3.16717 Alpha virt. eigenvalues -- 3.20642 3.21584 3.24185 3.24901 3.26679 Alpha virt. eigenvalues -- 3.29172 3.31204 3.31589 3.33238 3.33578 Alpha virt. eigenvalues -- 3.35243 3.35772 3.36348 3.37857 3.39862 Alpha virt. eigenvalues -- 3.41241 3.42667 3.43194 3.45337 3.46670 Alpha virt. eigenvalues -- 3.48345 3.49247 3.50937 3.52019 3.54741 Alpha virt. eigenvalues -- 3.56856 3.57228 3.58753 3.59674 3.60121 Alpha virt. eigenvalues -- 3.61291 3.61563 3.63972 3.65381 3.68015 Alpha virt. eigenvalues -- 3.68326 3.71263 3.75079 3.76181 3.76545 Alpha virt. eigenvalues -- 3.80278 3.82753 3.88015 3.89437 3.91853 Alpha virt. eigenvalues -- 3.94225 3.95817 3.96337 3.99613 4.02678 Alpha virt. eigenvalues -- 4.06490 4.09930 4.13118 4.14476 4.16873 Alpha virt. eigenvalues -- 4.18171 4.19519 4.24429 4.34781 4.47102 Alpha virt. eigenvalues -- 4.54487 4.67453 4.79787 4.90902 4.97643 Alpha virt. eigenvalues -- 5.01448 5.02999 5.06276 5.21793 5.25506 Alpha virt. eigenvalues -- 5.27908 5.37418 5.50479 5.71197 6.00895 Alpha virt. eigenvalues -- 6.03578 6.07249 6.75860 6.78392 6.85265 Alpha virt. eigenvalues -- 6.86827 6.90884 6.96531 6.98434 6.99559 Alpha virt. eigenvalues -- 7.00345 7.02888 7.09362 7.12642 7.20669 Alpha virt. eigenvalues -- 7.20925 7.23658 7.24273 7.38376 7.45863 Alpha virt. eigenvalues -- 7.50249 7.55575 23.72990 23.95476 23.98751 Alpha virt. eigenvalues -- 23.99512 24.03110 24.05087 24.11807 24.13669 Alpha virt. eigenvalues -- 24.15648 24.19819 49.96721 49.98570 49.99724 Alpha virt. eigenvalues -- 50.05099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.166280 0.458232 -0.056515 0.042270 -0.015998 0.022554 2 C 0.458232 7.311037 -2.150042 -0.386204 0.205385 0.953947 3 C -0.056515 -2.150042 7.815989 0.545137 -0.431237 -1.253086 4 O 0.042270 -0.386204 0.545137 8.467115 0.363616 -0.949005 5 C -0.015998 0.205385 -0.431237 0.363616 9.332525 -1.502650 6 C 0.022554 0.953947 -1.253086 -0.949005 -1.502650 14.136322 7 C -0.000205 -0.016234 0.188260 0.020203 0.886566 -2.050835 8 C -0.000222 0.016931 -0.145251 -0.026099 -1.477331 1.263659 9 C 0.001388 -0.034351 0.123805 0.020801 -0.836424 -1.066481 10 C -0.007884 -1.136044 0.986442 0.391057 -0.392633 -4.228662 11 H 0.000075 -0.010721 -0.000015 -0.007043 -0.136566 -0.008407 12 H 0.000001 -0.000501 0.002444 -0.000294 0.014245 -0.023641 13 C -0.000051 -0.007906 -0.025364 0.006350 -0.227676 0.184645 14 O -0.000000 -0.000031 -0.000795 -0.000018 0.003371 0.008198 15 H -0.000000 -0.000019 -0.000055 -0.000000 0.015786 0.023661 16 H 0.000001 -0.000007 -0.000171 -0.000552 0.015618 -0.009101 17 H -0.000101 -0.003288 0.000844 0.007591 -0.085037 0.476802 18 O -0.069144 -0.040884 0.146561 -0.002304 0.011544 0.007429 19 C -0.010183 0.091660 -0.245858 -0.002868 0.011977 0.017339 20 H 0.001631 -0.003276 0.020324 -0.000001 -0.000259 -0.000016 21 H -0.002035 -0.001274 -0.005455 0.000037 -0.000520 -0.000193 22 H -0.002035 -0.001274 -0.005455 0.000037 -0.000520 -0.000193 23 H -0.002042 -0.047540 0.453579 -0.030396 -0.074022 -0.026670 24 H -0.002042 -0.047540 0.453579 -0.030396 -0.074022 -0.026670 7 8 9 10 11 12 1 O -0.000205 -0.000222 0.001388 -0.007884 0.000075 0.000001 2 C -0.016234 0.016931 -0.034351 -1.136044 -0.010721 -0.000501 3 C 0.188260 -0.145251 0.123805 0.986442 -0.000015 0.002444 4 O 0.020203 -0.026099 0.020801 0.391057 -0.007043 -0.000294 5 C 0.886566 -1.477331 -0.836424 -0.392633 -0.136566 0.014245 6 C -2.050835 1.263659 -1.066481 -4.228662 -0.008407 -0.023641 7 C 8.430910 -0.942822 -0.146456 0.001553 -0.003774 0.035394 8 C -0.942822 7.103641 0.753802 -0.452642 0.032555 -0.050868 9 C -0.146456 0.753802 5.777687 1.374627 0.000852 0.410395 10 C 0.001553 -0.452642 1.374627 9.098713 0.474797 -0.018773 11 H -0.003774 0.032555 0.000852 0.474797 0.534311 -0.005596 12 H 0.035394 -0.050868 0.410395 -0.018773 -0.005596 0.534841 13 C -0.234497 -0.467991 -0.073016 0.127421 0.004820 -0.027628 14 O 0.018248 -0.014501 -0.062737 -0.042493 0.000150 0.005564 15 H 0.115650 -0.172934 -0.036628 -0.009105 0.000027 0.000134 16 H 0.429233 -0.093809 -0.002050 -0.001532 0.000084 -0.000346 17 H -0.077457 0.016793 -0.000745 0.016650 -0.000278 0.000088 18 O -0.000079 -0.000621 -0.001913 0.003521 -0.000060 0.000002 19 C -0.000200 0.000001 -0.001125 -0.025329 -0.000066 0.000000 20 H 0.000002 0.000001 -0.000006 0.000256 0.000000 0.000000 21 H -0.000002 -0.000006 0.000006 0.000051 -0.000000 0.000000 22 H -0.000002 -0.000006 0.000006 0.000051 -0.000000 0.000000 23 H 0.000994 -0.000858 0.015386 0.060594 -0.001403 0.000045 24 H 0.000994 -0.000858 0.015386 0.060594 -0.001403 0.000045 13 14 15 16 17 18 1 O -0.000051 -0.000000 -0.000000 0.000001 -0.000101 -0.069144 2 C -0.007906 -0.000031 -0.000019 -0.000007 -0.003288 -0.040884 3 C -0.025364 -0.000795 -0.000055 -0.000171 0.000844 0.146561 4 O 0.006350 -0.000018 -0.000000 -0.000552 0.007591 -0.002304 5 C -0.227676 0.003371 0.015786 0.015618 -0.085037 0.011544 6 C 0.184645 0.008198 0.023661 -0.009101 0.476802 0.007429 7 C -0.234497 0.018248 0.115650 0.429233 -0.077457 -0.000079 8 C -0.467991 -0.014501 -0.172934 -0.093809 0.016793 -0.000621 9 C -0.073016 -0.062737 -0.036628 -0.002050 -0.000745 -0.001913 10 C 0.127421 -0.042493 -0.009105 -0.001532 0.016650 0.003521 11 H 0.004820 0.000150 0.000027 0.000084 -0.000278 -0.000060 12 H -0.027628 0.005564 0.000134 -0.000346 0.000088 0.000002 13 C 5.730659 0.380486 0.411912 -0.000061 0.002710 -0.000072 14 O 0.380486 8.272236 -0.069882 0.000377 -0.000008 -0.000000 15 H 0.411912 -0.069882 0.606859 0.007736 0.000036 -0.000000 16 H -0.000061 0.000377 0.007736 0.539105 -0.005551 0.000000 17 H 0.002710 -0.000008 0.000036 -0.005551 0.533143 -0.000005 18 O -0.000072 -0.000000 -0.000000 0.000000 -0.000005 8.274741 19 C -0.000037 0.000000 0.000000 0.000000 -0.000001 0.185228 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.041238 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.031244 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.031244 23 H -0.000398 0.000000 0.000000 -0.000001 0.000098 0.007100 24 H -0.000398 0.000000 0.000000 -0.000001 0.000098 0.007100 19 20 21 22 23 24 1 O -0.010183 0.001631 -0.002035 -0.002035 -0.002042 -0.002042 2 C 0.091660 -0.003276 -0.001274 -0.001274 -0.047540 -0.047540 3 C -0.245858 0.020324 -0.005455 -0.005455 0.453579 0.453579 4 O -0.002868 -0.000001 0.000037 0.000037 -0.030396 -0.030396 5 C 0.011977 -0.000259 -0.000520 -0.000520 -0.074022 -0.074022 6 C 0.017339 -0.000016 -0.000193 -0.000193 -0.026670 -0.026670 7 C -0.000200 0.000002 -0.000002 -0.000002 0.000994 0.000994 8 C 0.000001 0.000001 -0.000006 -0.000006 -0.000858 -0.000858 9 C -0.001125 -0.000006 0.000006 0.000006 0.015386 0.015386 10 C -0.025329 0.000256 0.000051 0.000051 0.060594 0.060594 11 H -0.000066 0.000000 -0.000000 -0.000000 -0.001403 -0.001403 12 H 0.000000 0.000000 0.000000 0.000000 0.000045 0.000045 13 C -0.000037 0.000000 -0.000000 -0.000000 -0.000398 -0.000398 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 -0.000001 0.000000 0.000000 0.000000 0.000098 0.000098 18 O 0.185228 -0.041238 -0.031244 -0.031244 0.007100 0.007100 19 C 4.861600 0.398006 0.419234 0.419234 -0.000477 -0.000477 20 H 0.398006 0.521844 -0.024733 -0.024733 0.000007 0.000007 21 H 0.419234 -0.024733 0.525657 -0.032827 -0.000059 0.000166 22 H 0.419234 -0.024733 -0.032827 0.525657 0.000166 -0.000059 23 H -0.000477 0.000007 -0.000059 0.000166 0.512317 -0.042850 24 H -0.000477 0.000007 0.000166 -0.000059 -0.042850 0.512317 Mulliken charges: 1 1 O -0.523976 2 C 0.849943 3 C -0.417668 4 O -0.429034 5 C 0.394258 6 C 0.051055 7 C -0.655443 8 C 0.659434 9 C -0.232209 10 C -0.281231 11 H 0.127661 12 H 0.124449 13 C 0.216094 14 O -0.498165 15 H 0.106823 16 H 0.121026 17 H 0.117618 18 O -0.424418 19 C -0.117659 20 H 0.152184 21 H 0.153197 22 H 0.153197 23 H 0.176432 24 H 0.176432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.523976 2 C 0.849943 3 C -0.064805 4 O -0.429034 5 C 0.394258 6 C 0.168673 7 C -0.534416 8 C 0.659434 9 C -0.107760 10 C -0.153570 13 C 0.322916 14 O -0.498165 18 O -0.424418 19 C 0.340920 APT charges: 1 1 O -0.956401 2 C 1.555954 3 C 0.541836 4 O -1.316472 5 C 1.111706 6 C -0.343887 7 C 0.241234 8 C -0.723149 9 C 0.240131 10 C -0.390002 11 H 0.082337 12 H 0.084085 13 C 1.508205 14 O -1.131660 15 H -0.066841 16 H 0.063823 17 H 0.076886 18 O -1.111877 19 C 0.556297 20 H 0.012972 21 H -0.011135 22 H -0.011135 23 H -0.006453 24 H -0.006453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.956401 2 C 1.555954 3 C 0.528930 4 O -1.316472 5 C 1.111706 6 C -0.267001 7 C 0.305057 8 C -0.723149 9 C 0.324216 10 C -0.307664 13 C 1.441364 14 O -1.131660 18 O -1.111877 19 C 0.546997 Electronic spatial extent (au): = 4700.0488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8081 Y= 4.9804 Z= -0.0000 Tot= 5.7175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.4463 YY= -61.8720 ZZ= -81.6592 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1205 YY= 23.4538 ZZ= 3.6666 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -119.8540 YYY= 96.3332 ZZZ= 0.0000 XYY= -117.0734 XXY= 123.3488 XXZ= -0.0000 XZZ= -10.4360 YZZ= 16.1695 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3250.3713 YYYY= -2899.7432 ZZZZ= -97.8967 XXXY= 1635.3423 XXXZ= 0.0000 YYYX= 1054.0384 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1123.0392 XXZZ= -429.6748 YYZZ= -598.6828 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 394.3156 N-N= 8.152989309136D+02 E-N=-3.239429423436D+03 KE= 6.855447566070D+02 Symmetry A' KE= 6.580487687982D+02 Symmetry A" KE= 2.749598780886D+01 Exact polarizability: 224.232 -41.825 225.427 0.000 0.000 104.910 Approx polarizability: 263.189 -30.503 242.519 -0.000 -0.000 122.212 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 --- -6.0757 -5.9223 -0.0011 -0.0009 0.0003 13.1952 Low frequencies --- 30.8811 31.6069 71.1312 Diagonal vibrational polarizability: 41.3704359 77.2679231 220.0778344 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 -- 30.6566 31.5360 71.1186 Red. masses -- 4.2339 6.9632 5.5063 Frc consts -- 0.0023 0.0041 0.0164 IR Inten -- 0.6706 4.8809 4.4489 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.12 0.00 -0.00 0.44 -0.09 0.11 0.00 2 6 0.00 -0.00 -0.04 0.00 0.00 0.07 -0.02 -0.02 0.00 3 6 0.00 0.00 -0.16 0.00 0.00 -0.13 -0.10 -0.14 0.00 4 8 0.00 0.00 -0.14 0.00 0.00 -0.19 -0.15 -0.13 -0.00 5 6 0.00 0.00 -0.10 0.00 0.00 -0.15 -0.11 -0.10 -0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.19 -0.03 -0.13 -0.00 7 6 0.00 0.00 0.13 -0.00 0.00 -0.12 0.03 -0.06 -0.00 8 6 0.00 0.00 0.04 -0.00 -0.00 -0.00 0.01 0.02 -0.00 9 6 0.00 0.00 -0.13 0.00 -0.00 0.02 -0.08 0.04 -0.00 10 6 0.00 0.00 -0.20 0.00 0.00 -0.05 -0.14 -0.03 -0.00 11 1 0.00 0.00 -0.34 0.00 0.00 -0.04 -0.19 -0.01 -0.00 12 1 0.00 0.00 -0.21 0.00 -0.00 0.10 -0.09 0.10 -0.00 13 6 -0.00 -0.00 0.14 -0.00 -0.00 0.10 0.10 0.11 0.00 14 8 -0.00 -0.00 0.09 -0.00 -0.00 0.23 0.08 0.22 0.00 15 1 -0.00 -0.00 0.27 -0.00 -0.00 0.05 0.19 0.07 0.00 16 1 -0.00 0.00 0.27 -0.00 0.00 -0.15 0.10 -0.08 0.00 17 1 0.00 0.00 0.14 0.00 0.00 -0.27 -0.01 -0.20 0.00 18 8 -0.00 0.00 0.15 -0.00 0.00 -0.18 0.15 -0.05 -0.00 19 6 -0.00 -0.00 0.26 -0.00 -0.00 0.07 0.28 0.12 0.00 20 1 -0.00 -0.00 0.42 -0.00 -0.00 -0.19 0.44 0.06 0.00 21 1 0.02 0.14 0.21 -0.28 -0.12 0.29 0.25 0.22 -0.00 22 1 -0.02 -0.14 0.21 0.28 0.12 0.29 0.25 0.22 0.00 23 1 0.08 -0.01 -0.21 0.08 -0.05 -0.16 -0.08 -0.17 -0.00 24 1 -0.08 0.01 -0.21 -0.08 0.05 -0.16 -0.08 -0.17 0.00 4 5 6 A" A" A" Frequencies -- 91.1952 118.7192 132.1499 Red. masses -- 4.4533 3.9763 1.1039 Frc consts -- 0.0218 0.0330 0.0114 IR Inten -- 1.5923 16.2152 1.7024 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.02 -0.00 0.00 -0.04 -0.00 -0.00 0.07 2 6 0.00 0.00 0.11 -0.00 0.00 -0.08 -0.00 -0.00 0.01 3 6 0.00 0.00 0.24 -0.00 -0.00 -0.17 -0.00 0.00 -0.04 4 8 0.00 0.00 0.07 -0.00 -0.00 0.27 0.00 0.00 -0.00 5 6 0.00 0.00 -0.06 -0.00 -0.00 0.11 0.00 0.00 -0.00 6 6 0.00 0.00 -0.02 0.00 -0.00 0.03 0.00 0.00 -0.01 7 6 -0.00 0.00 -0.05 0.00 -0.00 -0.11 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.12 0.00 -0.00 -0.14 0.00 0.00 0.00 9 6 0.00 -0.00 -0.24 -0.00 -0.00 -0.08 0.00 0.00 0.01 10 6 0.00 0.00 -0.22 -0.00 -0.00 0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.29 -0.00 0.00 0.06 0.00 0.00 0.01 12 1 0.00 -0.00 -0.32 -0.00 0.00 -0.11 0.00 0.00 0.02 13 6 -0.00 -0.00 0.04 0.00 -0.00 -0.11 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.22 0.00 0.00 0.21 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.02 0.00 -0.00 -0.36 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.18 0.00 0.00 -0.01 17 1 0.00 0.00 0.08 0.00 -0.00 0.08 0.00 0.00 -0.01 18 8 -0.00 0.00 0.09 0.00 0.00 -0.05 -0.00 -0.00 -0.01 19 6 -0.00 -0.00 -0.17 0.00 0.00 0.09 -0.00 0.00 -0.03 20 1 -0.00 -0.00 -0.16 0.00 0.00 0.11 0.00 0.00 0.53 21 1 0.17 -0.06 -0.27 -0.08 0.05 0.14 0.32 0.38 -0.32 22 1 -0.17 0.06 -0.27 0.08 -0.05 0.14 -0.32 -0.38 -0.32 23 1 -0.11 -0.09 0.35 0.21 0.25 -0.39 0.04 0.02 -0.07 24 1 0.11 0.09 0.35 -0.21 -0.25 -0.39 -0.04 -0.02 -0.07 7 8 9 A" A' A" Frequencies -- 164.6579 173.4750 198.4198 Red. masses -- 2.7285 7.2499 3.2452 Frc consts -- 0.0436 0.1285 0.0753 IR Inten -- 15.2050 7.7343 6.4023 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.04 0.25 -0.09 -0.00 -0.00 0.00 -0.02 2 6 0.00 0.00 0.08 0.21 0.00 -0.00 -0.00 0.00 -0.01 3 6 0.00 0.00 -0.18 0.19 0.02 0.00 -0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.03 0.05 0.00 0.00 -0.00 0.21 5 6 -0.00 -0.00 -0.01 -0.06 -0.03 0.00 0.00 0.00 -0.04 6 6 -0.00 -0.00 -0.03 -0.13 -0.02 -0.00 0.00 -0.00 -0.19 7 6 -0.00 -0.00 -0.01 -0.16 -0.06 -0.00 0.00 -0.00 -0.09 8 6 -0.00 -0.00 0.02 -0.16 -0.07 -0.00 0.00 -0.00 0.03 9 6 -0.00 -0.00 0.04 -0.11 -0.09 -0.00 0.00 -0.00 -0.04 10 6 -0.00 -0.00 0.01 -0.06 -0.06 -0.00 0.00 -0.00 -0.05 11 1 -0.00 -0.00 0.02 -0.03 -0.07 -0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.06 -0.10 -0.15 -0.00 0.00 -0.00 0.01 13 6 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 -0.00 0.26 14 8 -0.00 0.00 -0.02 -0.06 0.39 -0.00 0.00 -0.00 -0.12 15 1 0.00 0.00 0.04 0.21 0.01 0.00 0.00 -0.00 0.82 16 1 -0.00 -0.00 -0.03 -0.18 -0.06 -0.00 0.00 -0.00 -0.10 17 1 -0.00 -0.00 -0.06 -0.14 0.03 0.00 0.00 -0.00 -0.28 18 8 0.00 0.00 0.25 0.08 0.02 -0.00 -0.00 0.00 -0.03 19 6 -0.00 -0.00 -0.17 -0.09 -0.19 0.00 0.00 0.00 0.03 20 1 -0.00 -0.00 -0.44 -0.28 -0.11 0.00 0.00 0.00 0.05 21 1 0.12 -0.29 -0.19 -0.05 -0.31 0.00 -0.03 0.03 0.04 22 1 -0.12 0.29 -0.19 -0.05 -0.31 -0.00 0.03 -0.03 0.04 23 1 0.24 0.09 -0.36 0.21 -0.03 0.00 0.06 0.12 -0.06 24 1 -0.24 -0.09 -0.36 0.21 -0.03 -0.00 -0.06 -0.12 -0.06 10 11 12 A' A' A" Frequencies -- 240.0900 260.0193 325.8966 Red. masses -- 6.5990 4.8220 3.6199 Frc consts -- 0.2241 0.1921 0.2265 IR Inten -- 9.5266 4.7520 10.0583 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 -0.20 -0.00 0.08 0.21 -0.00 0.00 -0.00 -0.01 2 6 0.09 -0.14 0.00 0.12 0.13 0.00 0.00 -0.00 0.01 3 6 0.05 -0.09 -0.00 0.02 -0.04 0.00 0.00 0.00 0.03 4 8 -0.07 -0.03 0.00 -0.12 -0.04 0.00 -0.00 0.00 0.14 5 6 -0.06 0.05 -0.00 -0.12 -0.07 -0.00 -0.00 -0.00 -0.14 6 6 -0.03 0.07 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.13 7 6 0.02 0.16 -0.00 0.10 -0.02 -0.00 0.00 -0.00 0.09 8 6 -0.01 0.24 0.00 0.09 0.05 0.00 0.00 -0.00 0.28 9 6 -0.03 0.25 0.00 -0.04 0.08 -0.00 -0.00 0.00 0.14 10 6 -0.09 0.18 0.00 -0.14 -0.01 -0.00 -0.00 -0.00 -0.22 11 1 -0.17 0.20 0.00 -0.20 0.00 0.00 -0.00 -0.00 -0.42 12 1 -0.04 0.31 0.00 -0.07 0.21 -0.00 -0.00 0.00 0.16 13 6 -0.16 0.12 0.00 0.06 -0.00 0.00 0.00 -0.00 -0.13 14 8 -0.12 -0.14 -0.00 0.08 -0.16 -0.00 0.00 -0.00 0.01 15 1 -0.37 0.20 0.00 -0.05 0.04 0.00 0.00 -0.00 -0.71 16 1 0.12 0.14 -0.00 0.18 -0.04 0.00 -0.00 -0.00 0.05 17 1 -0.02 0.04 -0.00 0.03 -0.23 -0.00 0.00 -0.00 -0.21 18 8 0.12 -0.16 0.00 0.07 0.15 -0.00 -0.00 0.00 -0.02 19 6 0.15 -0.15 -0.00 -0.18 -0.15 0.00 -0.00 0.00 0.01 20 1 0.16 -0.16 -0.00 -0.47 -0.04 -0.00 0.00 0.00 0.01 21 1 0.15 -0.14 0.00 -0.13 -0.34 0.01 -0.01 0.01 0.01 22 1 0.15 -0.14 -0.00 -0.13 -0.34 -0.01 0.01 -0.01 0.01 23 1 0.06 -0.11 0.00 0.06 -0.12 -0.00 0.04 0.06 -0.02 24 1 0.06 -0.11 -0.00 0.06 -0.12 0.00 -0.04 -0.06 -0.02 13 14 15 A' A" A' Frequencies -- 341.2954 429.5669 452.4256 Red. masses -- 5.6489 2.9451 7.0057 Frc consts -- 0.3877 0.3202 0.8449 IR Inten -- 27.6882 1.4281 0.8762 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 0.28 -0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 -0.00 -0.04 -0.06 0.00 3 6 -0.09 -0.08 0.00 0.00 -0.00 -0.01 -0.03 0.16 -0.00 4 8 0.05 -0.06 0.00 0.00 -0.00 0.01 -0.07 0.22 -0.00 5 6 0.14 0.06 0.00 0.00 -0.00 -0.01 -0.14 0.17 0.00 6 6 0.05 0.10 0.00 0.00 -0.00 -0.22 -0.10 0.16 -0.00 7 6 -0.05 0.03 -0.00 0.00 -0.00 0.22 -0.12 0.07 0.00 8 6 -0.05 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.12 0.00 9 6 0.07 -0.04 0.00 0.00 -0.00 -0.19 -0.16 -0.07 -0.00 10 6 0.15 0.05 -0.00 0.00 0.00 0.19 -0.11 0.01 0.00 11 1 0.20 0.04 -0.00 0.00 0.00 0.36 0.02 -0.03 0.00 12 1 0.10 -0.16 0.00 0.00 -0.00 -0.49 -0.17 -0.00 -0.00 13 6 -0.09 0.00 -0.00 -0.00 -0.00 -0.05 0.25 -0.08 -0.00 14 8 -0.10 0.09 0.00 -0.00 0.00 0.02 0.28 -0.11 0.00 15 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.18 0.31 -0.10 -0.00 16 1 -0.10 0.05 -0.00 0.00 -0.00 0.48 -0.30 0.12 0.00 17 1 0.02 0.22 0.00 0.00 0.00 -0.44 -0.09 0.14 -0.00 18 8 0.16 -0.08 -0.00 -0.00 0.00 0.00 0.09 -0.12 -0.00 19 6 0.02 -0.30 -0.00 -0.00 0.00 -0.00 0.13 -0.19 0.00 20 1 -0.20 -0.21 0.00 -0.00 0.00 -0.00 0.07 -0.16 0.00 21 1 0.05 -0.44 0.01 0.00 -0.00 -0.00 0.13 -0.21 0.01 22 1 0.05 -0.44 -0.01 -0.00 0.00 -0.00 0.13 -0.21 -0.01 23 1 -0.10 -0.03 -0.01 -0.00 0.02 -0.01 -0.06 0.21 0.00 24 1 -0.10 -0.03 0.01 0.00 -0.02 -0.01 -0.06 0.21 -0.00 16 17 18 A' A" A" Frequencies -- 511.4853 519.6992 611.9669 Red. masses -- 5.5441 2.4719 2.8818 Frc consts -- 0.8546 0.3933 0.6359 IR Inten -- 5.4541 26.4797 12.1843 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 2 6 -0.07 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.35 3 6 0.14 0.20 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.06 4 8 0.27 0.17 -0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.05 5 6 -0.06 -0.17 0.00 0.00 0.00 0.25 0.00 0.00 0.00 6 6 -0.11 -0.21 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 7 6 0.07 -0.05 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.00 8 6 0.03 0.09 0.00 -0.00 -0.00 0.20 -0.00 -0.00 -0.01 9 6 0.03 0.08 -0.00 0.00 -0.00 -0.10 -0.00 0.00 0.00 10 6 -0.11 -0.13 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 11 1 -0.31 -0.07 -0.00 0.00 0.00 -0.41 0.00 0.00 -0.04 12 1 -0.00 0.18 -0.00 0.00 -0.00 -0.51 -0.00 -0.00 -0.03 13 6 -0.06 0.08 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 14 8 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 15 1 -0.13 0.11 -0.00 0.00 -0.00 -0.14 0.00 0.00 0.01 16 1 0.27 -0.11 -0.00 -0.00 0.00 -0.52 -0.00 -0.00 0.00 17 1 -0.07 -0.34 -0.00 0.00 0.00 -0.38 0.00 0.00 -0.01 18 8 -0.01 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 19 6 0.05 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.08 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 21 1 0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.08 0.07 0.04 22 1 0.04 -0.05 -0.00 -0.00 0.00 -0.00 0.08 -0.07 0.04 23 1 0.05 0.34 0.01 -0.02 -0.04 0.02 0.56 -0.07 -0.29 24 1 0.05 0.34 -0.01 0.02 0.04 0.02 -0.56 0.07 -0.29 19 20 21 A' A' A' Frequencies -- 618.6882 648.6925 713.9461 Red. masses -- 7.2100 6.7487 5.0231 Frc consts -- 1.6260 1.6732 1.5085 IR Inten -- 44.4271 3.0537 54.8266 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.09 0.00 0.00 -0.05 0.00 -0.04 0.20 0.00 2 6 0.03 -0.04 -0.00 -0.03 0.03 -0.00 0.10 -0.11 -0.00 3 6 0.11 -0.12 -0.00 -0.04 0.14 -0.00 0.30 -0.11 -0.00 4 8 0.20 -0.12 0.00 -0.02 0.08 0.00 -0.03 0.01 0.00 5 6 0.16 -0.04 -0.00 0.03 0.09 -0.00 -0.06 0.06 -0.00 6 6 -0.05 -0.03 0.00 0.38 -0.09 0.00 0.08 0.09 0.00 7 6 -0.24 -0.19 -0.00 0.16 -0.33 -0.00 0.07 0.09 -0.00 8 6 -0.21 0.06 0.00 -0.01 -0.10 0.00 0.06 -0.06 0.00 9 6 -0.22 0.07 -0.00 -0.29 0.02 -0.00 -0.09 0.01 -0.00 10 6 0.01 0.23 -0.00 -0.08 0.24 0.00 -0.08 0.03 0.00 11 1 -0.01 0.23 0.00 0.07 0.20 -0.00 0.01 0.00 0.00 12 1 -0.16 -0.15 0.00 -0.28 -0.01 -0.00 -0.13 0.14 -0.00 13 6 0.10 0.24 0.00 -0.07 -0.06 0.00 0.00 -0.15 0.00 14 8 0.20 -0.16 -0.00 -0.11 0.04 -0.00 -0.05 0.05 -0.00 15 1 -0.02 0.28 -0.00 -0.05 -0.07 0.00 0.08 -0.18 -0.00 16 1 -0.25 -0.19 -0.00 0.09 -0.31 -0.00 -0.04 0.12 -0.00 17 1 -0.14 0.31 0.00 0.39 -0.11 0.00 0.11 0.00 0.00 18 8 -0.06 -0.01 0.00 0.04 0.01 0.00 -0.19 -0.18 0.00 19 6 -0.07 0.07 -0.00 0.05 -0.05 -0.00 -0.06 0.04 -0.00 20 1 0.04 0.03 -0.00 -0.03 -0.02 -0.00 0.31 -0.10 -0.00 21 1 -0.07 0.12 -0.00 0.05 -0.09 0.00 -0.10 0.26 -0.01 22 1 -0.07 0.12 0.00 0.05 -0.09 -0.00 -0.10 0.26 0.01 23 1 0.11 -0.11 -0.00 -0.06 0.17 0.00 0.33 -0.21 0.01 24 1 0.11 -0.11 0.00 -0.06 0.17 -0.00 0.33 -0.21 -0.01 22 23 24 A" A' A" Frequencies -- 734.5951 811.8631 824.0593 Red. masses -- 3.1838 5.1140 1.2670 Frc consts -- 1.0122 1.9860 0.5069 IR Inten -- 0.6036 22.1825 4.1762 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 0.04 0.08 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.01 3 6 0.00 -0.00 -0.00 0.06 0.10 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.02 -0.25 0.09 0.00 0.00 -0.00 -0.01 5 6 -0.00 0.00 0.25 -0.04 0.06 0.00 0.00 -0.00 0.03 6 6 0.00 0.00 -0.12 0.08 -0.04 0.00 -0.00 0.00 0.06 7 6 0.00 0.00 0.16 0.00 -0.14 0.00 0.00 0.00 0.05 8 6 0.00 -0.00 -0.23 -0.06 0.05 -0.00 0.00 -0.00 0.02 9 6 -0.00 0.00 0.15 0.12 -0.13 -0.00 -0.00 0.00 -0.07 10 6 -0.00 0.00 -0.13 0.13 -0.11 -0.00 -0.00 0.00 -0.10 11 1 -0.00 0.00 -0.54 0.32 -0.16 0.00 -0.00 0.00 0.68 12 1 -0.00 0.00 0.26 0.19 -0.37 0.00 -0.00 0.00 0.44 13 6 -0.00 -0.00 -0.04 -0.05 0.32 -0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.01 0.02 -0.07 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.22 -0.23 0.38 -0.00 0.00 -0.00 -0.03 16 1 -0.00 0.00 0.21 0.07 -0.16 -0.00 -0.00 0.00 -0.34 17 1 0.00 -0.00 -0.59 0.08 -0.08 -0.00 -0.00 0.00 -0.45 18 8 -0.00 -0.00 0.00 -0.12 -0.11 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.04 -0.06 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.25 -0.14 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.01 0.09 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.01 0.09 0.00 0.00 -0.00 0.00 23 1 -0.01 -0.02 0.01 0.10 -0.01 0.01 -0.01 0.00 -0.00 24 1 0.01 0.02 0.01 0.10 -0.01 -0.01 0.01 -0.00 -0.00 25 26 27 A" A' A' Frequencies -- 846.9881 862.2413 924.6980 Red. masses -- 1.6852 5.8165 4.9244 Frc consts -- 0.7123 2.5478 2.4809 IR Inten -- 98.4089 72.9367 7.7689 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 0.06 0.05 0.00 -0.22 -0.11 0.00 2 6 0.00 0.00 0.01 0.05 0.03 0.00 -0.13 -0.09 -0.00 3 6 0.00 0.00 -0.01 -0.02 0.09 0.00 0.31 -0.02 0.00 4 8 -0.00 0.00 -0.03 -0.13 0.04 0.00 -0.13 0.05 -0.00 5 6 0.00 -0.00 0.16 0.02 -0.04 -0.00 -0.06 0.03 -0.00 6 6 -0.00 -0.00 -0.12 -0.20 -0.15 0.00 -0.02 -0.02 -0.00 7 6 -0.00 -0.00 -0.08 -0.11 -0.18 0.00 -0.02 -0.08 0.00 8 6 0.00 0.00 0.05 -0.02 0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 0.00 -0.04 0.23 0.20 0.00 0.09 0.02 -0.00 10 6 0.00 0.00 -0.09 0.14 0.28 0.00 0.06 0.06 0.00 11 1 -0.00 0.00 0.38 -0.08 0.35 -0.00 0.15 0.04 -0.00 12 1 0.00 -0.00 0.29 0.28 0.06 -0.00 0.12 -0.08 0.00 13 6 0.00 -0.00 0.03 0.05 -0.26 -0.00 0.00 -0.01 -0.00 14 8 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.18 0.24 -0.33 0.00 0.02 -0.01 -0.00 16 1 0.00 -0.00 0.55 0.07 -0.24 -0.00 0.02 -0.09 -0.00 17 1 -0.00 -0.00 0.61 -0.25 -0.01 -0.00 -0.02 -0.04 0.00 18 8 -0.00 -0.00 -0.00 -0.10 -0.06 -0.00 0.21 0.08 -0.00 19 6 0.00 -0.00 -0.00 0.05 -0.06 0.00 -0.09 0.13 0.00 20 1 0.00 -0.00 0.00 0.20 -0.12 0.00 -0.45 0.26 0.00 21 1 -0.00 0.00 0.00 0.02 0.06 -0.00 -0.02 -0.16 0.01 22 1 0.00 -0.00 0.00 0.02 0.06 0.00 -0.02 -0.16 -0.01 23 1 -0.01 -0.00 -0.00 -0.02 0.08 0.00 0.35 -0.19 0.03 24 1 0.01 0.00 -0.00 -0.02 0.08 -0.00 0.35 -0.19 -0.03 28 29 30 A" A" A' Frequencies -- 970.5570 985.4355 987.0018 Red. masses -- 1.3388 1.3591 6.6617 Frc consts -- 0.7430 0.7776 3.8236 IR Inten -- 0.0474 0.0395 12.9588 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 -0.08 -0.08 0.00 2 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.16 0.19 0.00 3 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.21 0.06 -0.00 4 8 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.16 0.00 5 6 0.00 0.00 -0.02 -0.00 0.00 0.01 0.04 -0.06 0.00 6 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.08 0.01 0.02 -0.00 7 6 -0.00 -0.00 -0.08 0.00 -0.00 0.10 -0.00 0.08 0.00 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 -0.09 0.00 0.00 -0.10 -0.05 -0.01 -0.00 10 6 0.00 -0.00 0.07 -0.00 0.00 0.07 -0.00 0.01 0.00 11 1 -0.00 -0.00 -0.38 -0.00 0.00 -0.38 0.04 -0.01 -0.00 12 1 0.00 0.00 0.54 0.00 0.00 0.59 -0.06 0.01 0.00 13 6 0.00 -0.00 0.06 0.00 -0.00 0.00 0.00 -0.01 -0.00 14 8 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.28 0.00 -0.00 -0.01 0.01 -0.01 0.00 16 1 -0.00 -0.00 0.52 0.00 -0.00 -0.55 -0.05 0.10 -0.00 17 1 -0.00 0.00 -0.43 -0.00 -0.00 0.42 0.00 0.07 0.00 18 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.25 0.24 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.34 -0.23 -0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.24 -0.25 0.05 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.24 -0.25 -0.05 23 1 0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.31 -0.19 0.02 24 1 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.31 -0.19 -0.02 31 32 33 A' A" A" Frequencies -- 1022.3760 1037.1187 1037.8087 Red. masses -- 2.5685 1.9900 1.8357 Frc consts -- 1.5818 1.2612 1.1649 IR Inten -- 0.0930 0.0699 2.5534 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 -0.02 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.17 0.00 -0.00 0.09 3 6 -0.01 -0.00 0.00 0.00 0.00 0.19 -0.00 -0.00 -0.10 4 8 0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.03 5 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 6 6 -0.14 -0.12 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 7 6 0.11 0.15 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 8 6 0.01 -0.01 0.00 -0.00 0.00 0.06 0.00 0.00 0.10 9 6 -0.14 -0.12 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.04 10 6 0.12 0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 11 1 0.44 0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.10 12 1 -0.05 -0.47 0.00 -0.00 -0.00 0.11 0.00 0.00 0.22 13 6 0.00 0.01 -0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.20 14 8 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.05 15 1 -0.03 0.02 0.00 -0.00 -0.00 0.47 0.00 -0.00 0.79 16 1 0.40 0.08 0.00 -0.00 -0.00 0.12 -0.00 -0.00 0.21 17 1 -0.04 -0.52 -0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.05 18 8 0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.01 19 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 21 1 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 22 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 23 1 -0.00 -0.01 -0.00 0.50 0.19 -0.21 -0.27 -0.11 0.11 24 1 -0.00 -0.01 0.00 -0.50 -0.19 -0.21 0.27 0.11 0.11 34 35 36 A' A' A" Frequencies -- 1088.9288 1139.1423 1168.3537 Red. masses -- 6.3848 1.3202 1.2730 Frc consts -- 4.4607 1.0094 1.0238 IR Inten -- 195.9119 32.6946 1.2660 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.10 0.44 -0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 4 8 -0.13 -0.32 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.10 -0.16 -0.00 0.04 0.02 0.00 -0.00 0.00 0.00 6 6 0.05 0.02 0.00 -0.09 0.02 -0.00 -0.00 0.00 -0.00 7 6 -0.02 0.14 -0.00 0.03 -0.06 0.00 0.00 -0.00 -0.00 8 6 -0.03 -0.00 -0.00 0.06 0.01 -0.00 0.00 -0.00 0.00 9 6 -0.06 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 10 6 -0.00 0.01 0.00 0.04 -0.05 -0.00 -0.00 0.00 -0.00 11 1 -0.21 0.06 0.00 0.42 -0.16 -0.00 0.00 0.00 0.00 12 1 -0.04 -0.09 -0.00 -0.20 0.46 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.03 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 16 1 -0.20 0.20 0.00 0.42 -0.16 -0.00 -0.00 -0.00 0.00 17 1 0.03 0.15 -0.00 -0.22 0.52 0.00 -0.00 -0.00 0.00 18 8 0.11 -0.13 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.06 19 6 -0.11 0.06 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.14 20 1 0.07 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.30 21 1 -0.05 0.05 -0.03 -0.00 0.00 -0.00 0.55 -0.33 -0.16 22 1 -0.05 0.05 0.03 -0.00 0.00 0.00 -0.55 0.33 -0.16 23 1 -0.01 0.44 0.04 0.02 -0.01 -0.00 0.01 -0.02 -0.00 24 1 -0.01 0.44 -0.04 0.02 -0.01 0.00 -0.01 0.02 -0.00 37 38 39 A' A' A' Frequencies -- 1174.3121 1204.1494 1226.1581 Red. masses -- 1.3602 1.6072 3.0439 Frc consts -- 1.1052 1.3730 2.6963 IR Inten -- 635.0176 59.6859 764.8861 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.02 -0.04 -0.00 0.03 -0.02 -0.00 2 6 0.01 -0.04 0.00 -0.06 0.12 0.00 -0.08 0.29 0.00 3 6 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 4 8 -0.03 0.03 -0.00 0.02 0.00 -0.00 0.06 -0.02 -0.00 5 6 0.04 -0.05 0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 6 6 0.02 0.04 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 7 6 0.05 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 8 6 -0.08 0.07 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 9 6 -0.01 -0.03 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 10 6 -0.04 -0.02 -0.00 -0.01 -0.00 0.00 -0.04 0.01 0.00 11 1 -0.37 0.07 0.00 -0.06 0.01 -0.00 -0.13 0.03 -0.00 12 1 0.12 -0.52 -0.00 0.04 -0.11 0.00 0.08 -0.20 0.00 13 6 0.02 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 14 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.10 -0.07 -0.00 0.02 -0.02 0.00 0.01 -0.01 -0.00 16 1 0.54 -0.11 0.00 0.09 -0.03 0.00 0.15 -0.06 -0.00 17 1 -0.09 0.45 -0.00 -0.01 0.05 -0.00 -0.03 0.08 0.00 18 8 -0.01 0.02 -0.00 0.08 0.02 0.00 0.00 -0.22 0.00 19 6 0.02 0.00 0.00 -0.10 -0.11 -0.00 -0.01 0.11 -0.00 20 1 -0.06 0.04 -0.00 0.61 -0.39 0.00 -0.18 0.16 0.00 21 1 -0.00 -0.02 0.01 -0.06 0.39 -0.12 0.12 -0.41 0.03 22 1 -0.00 -0.02 -0.01 -0.06 0.39 0.12 0.12 -0.41 -0.03 23 1 -0.03 0.06 0.00 0.10 -0.15 -0.01 0.18 -0.35 -0.01 24 1 -0.03 0.06 -0.00 0.10 -0.15 0.01 0.18 -0.35 0.01 40 41 42 A' A" A' Frequencies -- 1238.6531 1270.1472 1283.2666 Red. masses -- 2.5321 1.0809 4.5843 Frc consts -- 2.2889 1.0274 4.4480 IR Inten -- 129.3949 4.5823 351.5771 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 0.01 -0.03 0.00 0.00 -0.00 0.06 0.03 -0.11 0.00 3 6 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.11 0.00 4 8 0.01 -0.02 -0.00 -0.00 0.00 -0.04 0.14 -0.23 -0.00 5 6 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.25 0.30 0.00 6 6 -0.09 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.00 7 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.00 8 6 0.25 -0.16 -0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.00 9 6 0.03 -0.09 0.00 -0.00 0.00 0.00 0.12 -0.01 0.00 10 6 -0.06 0.11 0.00 0.00 -0.00 0.00 -0.11 0.01 0.00 11 1 -0.47 0.23 -0.00 0.00 -0.00 -0.04 0.31 -0.09 -0.00 12 1 0.10 -0.29 -0.00 -0.00 0.00 0.00 0.22 -0.32 -0.00 13 6 -0.03 0.10 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 14 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.34 0.22 0.00 -0.00 -0.00 0.00 0.10 -0.07 0.00 16 1 -0.20 0.02 0.00 -0.00 0.00 -0.00 0.55 -0.26 0.00 17 1 -0.23 0.48 -0.00 0.00 -0.00 -0.00 0.04 -0.21 -0.00 18 8 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.06 -0.00 19 6 0.00 -0.01 -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 -0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.03 0.06 0.01 22 1 -0.01 0.03 0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.01 23 1 -0.03 0.03 0.02 -0.22 0.67 -0.04 -0.05 0.02 0.04 24 1 -0.03 0.03 -0.02 0.22 -0.67 -0.04 -0.05 0.02 -0.04 43 44 45 A' A' A' Frequencies -- 1334.2041 1338.6427 1421.3173 Red. masses -- 2.7611 2.0991 1.4835 Frc consts -- 2.8958 2.2162 1.7657 IR Inten -- 69.5208 131.6963 7.3518 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 6 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.02 0.09 -0.00 3 6 0.01 0.02 0.00 -0.02 0.01 -0.00 0.11 -0.12 -0.00 4 8 -0.05 0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.02 0.00 5 6 0.23 0.17 0.00 0.04 0.02 -0.00 -0.01 0.03 -0.00 6 6 -0.01 -0.10 -0.00 0.02 -0.11 -0.00 -0.01 0.03 0.00 7 6 -0.14 0.03 0.00 -0.06 -0.01 0.00 -0.02 -0.02 0.00 8 6 0.05 0.07 -0.00 0.12 0.21 -0.00 0.01 0.03 0.00 9 6 0.02 -0.16 0.00 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 10 6 -0.10 -0.01 -0.00 -0.10 -0.02 0.00 0.00 -0.01 0.00 11 1 -0.49 0.09 -0.00 0.51 -0.19 -0.00 0.04 -0.02 0.00 12 1 -0.14 0.42 -0.00 0.09 -0.46 0.00 0.00 -0.02 0.00 13 6 0.01 -0.01 0.00 0.03 -0.09 0.00 0.01 -0.04 -0.00 14 8 -0.01 0.01 0.00 -0.00 0.03 -0.00 0.02 0.02 0.00 15 1 -0.04 0.00 0.00 -0.22 -0.00 0.00 -0.34 0.09 -0.00 16 1 0.42 -0.12 -0.00 -0.50 0.10 -0.00 0.07 -0.05 -0.00 17 1 0.07 -0.41 -0.00 -0.08 0.26 -0.00 0.03 -0.14 0.00 18 8 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 0.01 0.00 0.18 -0.07 0.00 21 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.09 -0.13 -0.04 22 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.09 -0.13 0.04 23 1 0.06 -0.08 -0.00 0.06 -0.03 -0.03 -0.34 0.49 0.09 24 1 0.06 -0.08 0.00 0.06 -0.03 0.03 -0.34 0.49 -0.09 46 47 48 A' A' A' Frequencies -- 1426.7405 1459.6398 1470.7218 Red. masses -- 1.4747 2.3429 1.2140 Frc consts -- 1.7686 2.9410 1.5472 IR Inten -- 15.6523 9.0419 61.9217 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 -0.01 0.03 0.00 0.00 -0.00 0.00 0.04 -0.05 0.00 3 6 0.03 -0.05 0.00 0.03 0.01 0.00 -0.05 0.01 0.00 4 8 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.00 0.00 0.08 0.08 0.00 0.01 -0.00 0.00 6 6 0.03 -0.07 -0.00 -0.12 0.10 -0.00 -0.01 0.02 -0.00 7 6 -0.02 0.04 -0.00 0.07 -0.12 -0.00 0.01 -0.01 0.00 8 6 0.02 -0.01 -0.00 0.10 0.08 -0.00 0.00 -0.01 0.00 9 6 0.05 -0.05 0.00 -0.11 0.08 0.00 -0.00 0.01 -0.00 10 6 -0.07 0.05 -0.00 0.08 -0.11 -0.00 -0.00 -0.00 -0.00 11 1 0.23 -0.02 0.00 -0.32 -0.01 -0.00 -0.02 -0.00 0.00 12 1 0.02 0.09 0.00 -0.01 -0.32 -0.00 0.01 -0.03 -0.00 13 6 -0.01 0.08 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 14 8 -0.06 -0.05 -0.00 -0.07 -0.03 0.00 -0.00 -0.00 0.00 15 1 0.83 -0.21 -0.00 0.58 -0.17 0.00 0.01 0.00 -0.00 16 1 -0.04 0.06 -0.00 -0.30 -0.03 0.00 -0.00 -0.01 0.00 17 1 -0.05 0.23 0.00 -0.01 -0.36 -0.00 0.00 -0.04 0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.00 19 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.05 0.06 -0.00 20 1 0.07 -0.03 -0.00 0.02 -0.01 -0.00 0.55 -0.18 0.00 21 1 0.04 -0.05 -0.02 0.01 -0.01 -0.01 0.21 -0.40 -0.08 22 1 0.04 -0.05 0.02 0.01 -0.01 0.01 0.21 -0.40 0.08 23 1 -0.10 0.19 0.01 -0.14 -0.07 0.13 0.26 0.07 -0.21 24 1 -0.10 0.19 -0.01 -0.14 -0.07 -0.13 0.26 0.07 0.21 49 50 51 A' A" A' Frequencies -- 1476.0532 1476.8261 1484.8055 Red. masses -- 1.1516 1.0452 1.0453 Frc consts -- 1.4783 1.3431 1.3578 IR Inten -- 52.0091 15.0913 16.5806 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 0.01 0.00 2 6 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 -0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 4 8 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.02 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.02 -0.12 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 8 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 19 6 0.03 -0.03 0.00 0.00 -0.00 -0.06 -0.05 -0.03 0.00 20 1 -0.26 0.09 -0.00 -0.00 0.00 0.73 -0.29 0.09 -0.00 21 1 -0.11 0.18 0.05 -0.00 -0.48 0.07 0.52 0.17 -0.40 22 1 -0.11 0.18 -0.05 0.00 0.48 0.07 0.52 0.17 0.40 23 1 0.37 0.35 -0.37 0.00 -0.00 -0.00 0.02 -0.00 -0.01 24 1 0.37 0.35 0.37 -0.00 0.00 -0.00 0.02 -0.00 0.01 52 53 54 A' A' A' Frequencies -- 1540.5720 1602.3698 1625.3673 Red. masses -- 2.3854 6.5400 5.2247 Frc consts -- 3.3356 9.8935 8.1323 IR Inten -- 83.8791 49.5288 764.6096 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 3 6 0.00 -0.02 0.00 0.03 -0.02 0.00 -0.00 0.03 -0.00 4 8 0.02 -0.04 -0.00 -0.04 -0.02 0.00 0.01 -0.01 -0.00 5 6 -0.11 0.13 0.00 0.25 0.27 -0.00 0.10 -0.09 0.00 6 6 -0.01 -0.13 -0.00 -0.10 -0.21 0.00 -0.16 0.21 0.00 7 6 0.12 -0.00 0.00 0.24 0.07 -0.00 0.27 -0.13 -0.00 8 6 -0.10 0.12 -0.00 -0.21 -0.25 0.00 -0.17 0.09 0.00 9 6 -0.02 -0.11 0.00 0.05 0.25 0.00 0.15 -0.22 -0.00 10 6 0.15 -0.02 -0.00 -0.18 -0.11 0.00 -0.22 0.14 -0.00 11 1 -0.51 0.17 -0.00 0.20 -0.24 -0.00 0.36 -0.01 -0.00 12 1 -0.16 0.36 0.00 0.21 -0.30 -0.00 -0.01 0.38 -0.00 13 6 0.01 -0.04 -0.00 -0.10 0.02 -0.00 0.15 -0.00 0.00 14 8 0.01 0.00 -0.00 0.09 0.01 0.00 -0.08 -0.01 0.00 15 1 -0.02 -0.03 0.00 -0.14 0.03 0.00 -0.19 0.11 -0.00 16 1 -0.43 0.15 -0.00 -0.31 0.22 0.00 -0.42 0.04 0.00 17 1 -0.15 0.38 -0.00 -0.23 0.20 -0.00 -0.04 -0.29 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 -0.01 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 0.07 0.13 -0.09 -0.02 0.07 0.00 -0.03 -0.09 0.06 24 1 0.07 0.13 0.09 -0.02 0.07 -0.00 -0.03 -0.09 -0.06 55 56 57 A' A' A' Frequencies -- 1708.4513 1771.1706 2922.6376 Red. masses -- 8.4693 11.3402 1.0830 Frc consts -- 14.5648 20.9601 5.4504 IR Inten -- 506.1631 480.4839 163.5188 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.45 -0.20 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.73 0.27 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.06 0.03 -0.00 -0.00 0.00 0.00 4 8 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 5 6 -0.02 0.08 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 6 6 0.06 -0.12 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.08 0.09 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 8 6 -0.07 -0.12 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.02 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.05 -0.07 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.03 -0.05 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 12 1 0.07 -0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.61 0.06 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 -0.00 14 8 -0.39 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.42 0.37 -0.00 0.01 -0.00 0.00 0.33 0.94 0.00 16 1 0.13 0.03 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 17 1 -0.01 0.14 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 -0.01 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.21 0.08 0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.04 0.13 0.04 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.04 0.13 -0.04 -0.00 -0.00 0.00 23 1 -0.01 0.01 0.00 -0.15 0.01 0.07 0.00 0.00 0.00 24 1 -0.01 0.01 -0.00 -0.15 0.01 -0.07 0.00 0.00 -0.00 58 59 60 A' A' A" Frequencies -- 3029.9127 3061.2427 3073.3979 Red. masses -- 1.0556 1.0291 1.1064 Frc consts -- 5.7097 5.6822 6.1577 IR Inten -- 44.9041 31.4582 8.3780 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 -0.03 -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 0.00 0.01 -0.00 -0.17 -0.41 0.00 0.00 0.00 -0.00 21 1 -0.01 -0.00 -0.01 0.34 0.11 0.52 0.00 -0.00 0.00 22 1 -0.01 -0.00 0.01 0.34 0.11 -0.52 -0.00 0.00 0.00 23 1 0.36 0.18 0.58 0.01 0.00 0.01 0.38 0.18 0.57 24 1 0.36 0.18 -0.58 0.01 0.00 -0.01 -0.38 -0.18 0.57 61 62 63 A" A' A' Frequencies -- 3138.7338 3168.9901 3170.1501 Red. masses -- 1.1083 1.1069 1.0891 Frc consts -- 6.4331 6.5493 6.4489 IR Inten -- 20.3714 12.9198 8.0137 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 0.02 0.01 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.08 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -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 0.01 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.24 0.93 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.07 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 -0.05 -0.08 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.34 0.83 0.00 -0.00 -0.00 0.00 21 1 0.39 0.13 0.57 0.16 0.04 0.26 -0.00 -0.00 -0.00 22 1 -0.39 -0.13 0.57 0.16 0.04 -0.26 -0.00 -0.00 0.00 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 -- 3188.0394 3195.8073 3214.0899 Red. masses -- 1.0894 1.0935 1.0923 Frc consts -- 6.5234 6.5802 6.6485 IR Inten -- 2.5729 5.7458 7.0438 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 -0.01 -0.00 -0.00 -0.08 -0.02 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.02 -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 -0.08 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 10 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.08 0.00 11 1 -0.07 -0.23 -0.00 0.00 0.02 -0.00 0.25 0.93 -0.00 12 1 0.93 0.26 0.00 -0.07 -0.02 0.00 0.23 0.06 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 0.01 0.05 -0.00 0.06 0.25 -0.00 -0.00 -0.01 0.00 17 1 0.06 0.02 0.00 0.93 0.25 -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 -- 617.782945 7770.893114 8365.895382 X -0.643173 0.765721 0.000000 Y 0.765721 0.643173 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) 0.14020 0.01115 0.01035 Rotational constants (GHZ): 2.92132 0.23224 0.21573 Zero-point vibrational energy 483431.5 (Joules/Mol) 115.54290 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.11 45.37 102.32 131.21 170.81 (Kelvin) 190.13 236.91 249.59 285.48 345.44 374.11 468.89 491.05 618.05 650.94 735.91 747.73 880.48 890.15 933.32 1027.21 1056.92 1168.09 1185.64 1218.63 1240.57 1330.43 1396.42 1417.82 1420.08 1470.97 1492.18 1493.18 1566.73 1638.97 1681.00 1689.57 1732.50 1764.17 1782.15 1827.46 1846.33 1919.62 1926.01 2044.96 2052.76 2100.10 2116.04 2123.71 2124.82 2136.30 2216.54 2305.45 2338.54 2458.08 2548.32 4205.02 4359.37 4404.45 4421.93 4515.94 4559.47 4561.14 4586.88 4598.05 4624.36 Zero-point correction= 0.184129 (Hartree/Particle) Thermal correction to Energy= 0.197532 Thermal correction to Enthalpy= 0.198476 Thermal correction to Gibbs Free Energy= 0.142085 Sum of electronic and zero-point Energies= -688.014957 Sum of electronic and thermal Energies= -688.001554 Sum of electronic and thermal Enthalpies= -688.000610 Sum of electronic and thermal Free Energies= -688.057001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.953 47.782 118.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.694 Rotational 0.889 2.981 32.063 Vibrational 122.176 41.820 44.928 Vibration 1 0.594 1.984 5.786 Vibration 2 0.594 1.983 5.730 Vibration 3 0.598 1.968 4.122 Vibration 4 0.602 1.955 3.634 Vibration 5 0.609 1.934 3.121 Vibration 6 0.612 1.921 2.915 Vibration 7 0.623 1.886 2.496 Vibration 8 0.627 1.875 2.397 Vibration 9 0.637 1.842 2.148 Vibration 10 0.657 1.779 1.802 Vibration 11 0.668 1.746 1.662 Vibration 12 0.710 1.624 1.280 Vibration 13 0.721 1.593 1.206 Vibration 14 0.791 1.406 0.860 Vibration 15 0.811 1.356 0.788 Vibration 16 0.867 1.225 0.630 Vibration 17 0.875 1.206 0.611 Vibration 18 0.971 1.007 0.430 Vibration 19 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.442092D-65 -65.354488 -150.484269 Total V=0 0.218300D+20 19.339053 44.529816 Vib (Bot) 0.183403D-79 -79.736594 -183.600292 Vib (Bot) 1 0.675338D+01 0.829521 1.910043 Vib (Bot) 2 0.656472D+01 0.817216 1.881710 Vib (Bot) 3 0.289954D+01 0.462329 1.064552 Vib (Bot) 4 0.225409D+01 0.352971 0.812745 Vib (Bot) 5 0.172186D+01 0.235997 0.543404 Vib (Bot) 6 0.154184D+01 0.188040 0.432978 Vib (Bot) 7 0.122601D+01 0.088493 0.203764 Vib (Bot) 8 0.116037D+01 0.064596 0.148739 Vib (Bot) 9 0.100552D+01 0.002391 0.005505 Vib (Bot) 10 0.816663D+00 -0.087957 -0.202529 Vib (Bot) 11 0.746982D+00 -0.126690 -0.291715 Vib (Bot) 12 0.574769D+00 -0.240506 -0.553787 Vib (Bot) 13 0.543613D+00 -0.264710 -0.609518 Vib (Bot) 14 0.405751D+00 -0.391740 -0.902015 Vib (Bot) 15 0.378292D+00 -0.422173 -0.972089 Vib (Bot) 16 0.318035D+00 -0.497525 -1.145594 Vib (Bot) 17 0.310676D+00 -0.507692 -1.169005 Vib (Bot) 18 0.240992D+00 -0.617998 -1.422994 Vib (Bot) 19 0.236699D+00 -0.625804 -1.440966 Vib (V=0) 0.905623D+05 4.956947 11.413793 Vib (V=0) 1 0.727186D+01 0.861646 1.984013 Vib (V=0) 2 0.708374D+01 0.850262 1.957801 Vib (V=0) 3 0.344233D+01 0.536853 1.236150 Vib (V=0) 4 0.280888D+01 0.448532 1.032784 Vib (V=0) 5 0.229298D+01 0.360401 0.829854 Vib (V=0) 6 0.212089D+01 0.326518 0.751835 Vib (V=0) 7 0.182405D+01 0.261036 0.601057 Vib (V=0) 8 0.176351D+01 0.246378 0.567306 Vib (V=0) 9 0.162297D+01 0.210312 0.484260 Vib (V=0) 10 0.145757D+01 0.163629 0.376770 Vib (V=0) 11 0.139888D+01 0.145780 0.335670 Vib (V=0) 12 0.126181D+01 0.100995 0.232550 Vib (V=0) 13 0.123859D+01 0.092928 0.213973 Vib (V=0) 14 0.114392D+01 0.058396 0.134462 Vib (V=0) 15 0.112698D+01 0.051917 0.119542 Vib (V=0) 16 0.109258D+01 0.038452 0.088538 Vib (V=0) 17 0.108866D+01 0.036892 0.084947 Vib (V=0) 18 0.105505D+01 0.023272 0.053585 Vib (V=0) 19 0.105320D+01 0.022509 0.051830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106255D+09 8.026351 18.481356 Rotational 0.226859D+07 6.355755 14.634667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000046556 -0.000000000 0.000044270 2 6 -0.000317888 0.000000000 0.000010124 3 6 0.000070335 -0.000000000 -0.000005132 4 8 0.000069255 -0.000000000 0.000041261 5 6 -0.000217662 0.000000000 -0.000011675 6 6 0.000153790 -0.000000000 0.000009716 7 6 -0.000131153 0.000000000 -0.000003070 8 6 -0.000002059 0.000000000 -0.000047167 9 6 -0.000061745 0.000000000 -0.000000517 10 6 0.000076526 0.000000000 -0.000032990 11 1 -0.000009207 -0.000000000 0.000014654 12 1 0.000034968 -0.000000000 0.000004577 13 6 0.000099863 -0.000000000 0.000345294 14 8 -0.000088053 0.000000000 -0.000251115 15 1 0.000029971 0.000000000 -0.000034551 16 1 0.000020536 0.000000000 -0.000007404 17 1 -0.000020335 0.000000000 -0.000002537 18 8 0.000254415 -0.000000000 -0.000016650 19 6 -0.000166013 0.000000000 -0.000065266 20 1 0.000058096 -0.000000000 0.000022019 21 1 0.000036076 -0.000008985 -0.000020220 22 1 0.000036076 0.000008985 -0.000020220 23 1 0.000013826 -0.000004620 0.000013299 24 1 0.000013826 0.000004620 0.000013299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345294 RMS 0.000085619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267066 RMS 0.000045055 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 --- 0.00092 0.00233 0.00352 0.00677 0.01132 Eigenvalues --- 0.01446 0.01605 0.01743 0.01983 0.02040 Eigenvalues --- 0.02145 0.02357 0.02816 0.02859 0.03275 Eigenvalues --- 0.04848 0.05758 0.06940 0.07685 0.08151 Eigenvalues --- 0.08334 0.10120 0.11006 0.11130 0.11893 Eigenvalues --- 0.12430 0.12559 0.13486 0.14216 0.17146 Eigenvalues --- 0.18284 0.18288 0.18563 0.19192 0.19296 Eigenvalues --- 0.19426 0.21027 0.22214 0.22670 0.23006 Eigenvalues --- 0.24500 0.26686 0.30431 0.31092 0.31483 Eigenvalues --- 0.32732 0.32990 0.33174 0.33940 0.34041 Eigenvalues --- 0.34731 0.35297 0.35526 0.36049 0.36076 Eigenvalues --- 0.36184 0.36998 0.38525 0.41515 0.44079 Eigenvalues --- 0.44830 0.45207 0.49444 0.52689 0.77417 Eigenvalues --- 0.84807 Angle between quadratic step and forces= 35.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057678 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.69D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27807 -0.00004 0.00000 0.00002 0.00002 2.27809 R2 2.86693 0.00006 0.00000 0.00036 0.00036 2.86728 R3 2.52399 -0.00023 0.00000 -0.00069 -0.00069 2.52330 R4 2.67632 -0.00004 0.00000 -0.00007 -0.00007 2.67625 R5 2.06696 0.00001 0.00000 0.00003 0.00003 2.06700 R6 2.06696 0.00001 0.00000 0.00003 0.00003 2.06700 R7 2.56502 -0.00011 0.00000 -0.00038 -0.00038 2.56464 R8 2.64609 0.00006 0.00000 0.00025 0.00025 2.64634 R9 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R10 2.60871 -0.00007 0.00000 -0.00020 -0.00020 2.60851 R11 2.04537 0.00001 0.00000 0.00003 0.00003 2.04540 R12 2.65034 0.00000 0.00000 -0.00001 -0.00001 2.65033 R13 2.04905 0.00002 0.00000 0.00008 0.00008 2.04912 R14 2.64319 -0.00001 0.00000 -0.00002 -0.00002 2.64317 R15 2.76672 0.00006 0.00000 0.00027 0.00027 2.76699 R16 2.61674 -0.00002 0.00000 -0.00005 -0.00005 2.61669 R17 2.04629 0.00001 0.00000 0.00003 0.00003 2.04632 R18 2.04166 0.00002 0.00000 0.00006 0.00006 2.04172 R19 2.30621 -0.00027 0.00000 -0.00039 -0.00039 2.30582 R20 2.09110 0.00005 0.00000 0.00020 0.00020 2.09131 R21 2.73338 0.00007 0.00000 0.00058 0.00058 2.73396 R22 2.05156 -0.00002 0.00000 -0.00011 -0.00011 2.05145 R23 2.05710 0.00000 0.00000 -0.00003 -0.00003 2.05707 R24 2.05710 0.00000 0.00000 -0.00003 -0.00003 2.05707 A1 2.19636 -0.00006 0.00000 -0.00050 -0.00050 2.19587 A2 2.18164 0.00004 0.00000 0.00027 0.00027 2.18191 A3 1.90518 0.00002 0.00000 0.00023 0.00023 1.90541 A4 1.89248 -0.00003 0.00000 -0.00014 -0.00014 1.89234 A5 1.89527 0.00002 0.00000 0.00018 0.00018 1.89545 A6 1.89527 0.00002 0.00000 0.00018 0.00018 1.89545 A7 1.94385 -0.00000 0.00000 -0.00007 -0.00007 1.94378 A8 1.94385 -0.00000 0.00000 -0.00007 -0.00007 1.94378 A9 1.89200 -0.00001 0.00000 -0.00007 -0.00007 1.89193 A10 2.07438 -0.00002 0.00000 0.00001 0.00001 2.07438 A11 2.01337 0.00000 0.00000 0.00002 0.00002 2.01340 A12 2.17020 0.00004 0.00000 0.00022 0.00022 2.17042 A13 2.09961 -0.00004 0.00000 -0.00025 -0.00025 2.09937 A14 2.08883 0.00001 0.00000 0.00013 0.00013 2.08896 A15 2.07618 -0.00003 0.00000 -0.00027 -0.00027 2.07590 A16 2.11818 0.00001 0.00000 0.00015 0.00015 2.11833 A17 2.10748 0.00002 0.00000 0.00005 0.00005 2.10753 A18 2.08860 -0.00000 0.00000 0.00002 0.00002 2.08862 A19 2.08710 -0.00001 0.00000 -0.00007 -0.00007 2.08703 A20 2.07661 -0.00002 0.00000 -0.00009 -0.00009 2.07652 A21 2.08329 0.00007 0.00000 0.00042 0.00042 2.08371 A22 2.12329 -0.00006 0.00000 -0.00033 -0.00033 2.12296 A23 2.11126 0.00001 0.00000 0.00006 0.00006 2.11132 A24 2.08035 -0.00004 0.00000 -0.00033 -0.00033 2.08002 A25 2.09158 0.00003 0.00000 0.00027 0.00027 2.09184 A26 2.08257 0.00002 0.00000 0.00010 0.00010 2.08268 A27 2.11506 -0.00000 0.00000 -0.00001 -0.00001 2.11506 A28 2.08555 -0.00002 0.00000 -0.00010 -0.00010 2.08545 A29 2.18885 -0.00003 0.00000 -0.00012 -0.00012 2.18873 A30 2.00145 0.00001 0.00000 -0.00005 -0.00005 2.00140 A31 2.09289 0.00002 0.00000 0.00017 0.00017 2.09306 A32 2.03321 -0.00010 0.00000 -0.00031 -0.00031 2.03290 A33 1.83837 -0.00007 0.00000 -0.00045 -0.00045 1.83792 A34 1.92087 -0.00002 0.00000 -0.00032 -0.00032 1.92055 A35 1.92087 -0.00002 0.00000 -0.00032 -0.00032 1.92055 A36 1.93103 0.00006 0.00000 0.00056 0.00056 1.93159 A37 1.93103 0.00006 0.00000 0.00056 0.00056 1.93159 A38 1.92030 -0.00000 0.00000 -0.00006 -0.00006 1.92024 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11462 0.00001 0.00000 0.00006 0.00006 -2.11456 D3 2.11462 -0.00001 0.00000 -0.00006 -0.00006 2.11456 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.02697 0.00001 0.00000 0.00006 0.00006 1.02703 D6 -1.02697 -0.00001 0.00000 -0.00006 -0.00006 -1.02703 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 -1.05721 0.00001 0.00000 0.00009 0.00009 -1.05712 D11 1.05721 -0.00001 0.00000 -0.00009 -0.00009 1.05712 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 -1.05964 0.00002 0.00000 0.00025 0.00025 -1.05939 D44 1.05964 -0.00002 0.00000 -0.00025 -0.00025 1.05939 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.798735D-07 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 = 0.0001 ! ! R3 R(2,18) 1.3356 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.4162 -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) 1.3573 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.4003 -DE/DX = 0.0001 ! ! R9 R(5,10) 1.4017 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3805 -DE/DX = -0.0001 ! ! R11 R(6,17) 1.0824 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4025 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0843 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3987 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4641 -DE/DX = 0.0001 ! ! R16 R(9,10) 1.3847 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0828 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0804 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2204 -DE/DX = -0.0003 ! ! R20 R(13,15) 1.1066 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4464 -DE/DX = 0.0001 ! ! 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) 125.8424 -DE/DX = -0.0001 ! ! A2 A(1,2,18) 124.999 -DE/DX = 0.0 ! ! A3 A(3,2,18) 109.1586 -DE/DX = 0.0 ! ! A4 A(2,3,4) 108.4311 -DE/DX = 0.0 ! ! A5 A(2,3,23) 108.5911 -DE/DX = 0.0 ! ! A6 A(2,3,24) 108.5911 -DE/DX = 0.0 ! ! A7 A(4,3,23) 111.3744 -DE/DX = 0.0 ! ! A8 A(4,3,24) 111.3744 -DE/DX = 0.0 ! ! A9 A(23,3,24) 108.4036 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.853 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.3577 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.3435 -DE/DX = 0.0 ! ! A13 A(6,5,10) 120.2988 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.6812 -DE/DX = 0.0 ! ! A15 A(5,6,17) 118.9561 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.3627 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.75 -DE/DX = 0.0 ! ! A18 A(6,7,16) 119.6679 -DE/DX = 0.0 ! ! A19 A(8,7,16) 119.5822 -DE/DX = 0.0 ! ! A20 A(7,8,9) 118.9811 -DE/DX = 0.0 ! ! A21 A(7,8,13) 119.3635 -DE/DX = 0.0001 ! ! A22 A(9,8,13) 121.6554 -DE/DX = -0.0001 ! ! A23 A(8,9,10) 120.9661 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.1954 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.8385 -DE/DX = 0.0 ! ! A26 A(5,10,9) 119.3227 -DE/DX = 0.0 ! ! A27 A(5,10,11) 121.1843 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.493 -DE/DX = 0.0 ! ! A29 A(8,13,14) 125.4118 -DE/DX = 0.0 ! ! A30 A(8,13,15) 114.6747 -DE/DX = 0.0 ! ! A31 A(14,13,15) 119.9136 -DE/DX = 0.0 ! ! A32 A(2,18,19) 116.4942 -DE/DX = -0.0001 ! ! A33 A(18,19,20) 105.3306 -DE/DX = -0.0001 ! ! A34 A(18,19,21) 110.0575 -DE/DX = 0.0 ! ! A35 A(18,19,22) 110.0575 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.6399 -DE/DX = 0.0001 ! ! A37 A(20,19,22) 110.6399 -DE/DX = 0.0001 ! ! A38 A(21,19,22) 110.0253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,23) -121.1588 -DE/DX = 0.0 ! ! D3 D(1,2,3,24) 121.1588 -DE/DX = 0.0 ! ! D4 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(18,2,3,23) 58.8412 -DE/DX = 0.0 ! ! D6 D(18,2,3,24) -58.8412 -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) -60.5739 -DE/DX = 0.0 ! ! D11 D(24,3,4,5) 60.5739 -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) 180.0 -DE/DX = 0.0 ! ! D35 D(7,8,13,15) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 0.0 -DE/DX = 0.0 ! ! D37 D(9,8,13,15) 180.0 -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) -60.7127 -DE/DX = 0.0 ! ! D44 D(2,18,19,22) 60.7127 -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 0.224944D+01 0.571749D+01 0.190715D+02 x -0.223987D+01 -0.569318D+01 -0.189904D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.207254D+00 -0.526786D+00 -0.175717D+01 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 0.184856D+03 0.273929D+02 0.304787D+02 aniso 0.140107D+03 0.207617D+02 0.231005D+02 xx 0.256436D+03 0.379999D+02 0.422806D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104910D+03 0.155461D+02 0.172973D+02 zx 0.274000D+02 0.406026D+01 0.451764D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.193223D+03 0.286327D+02 0.318582D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00085508 0.00000003 -0.02839853 6 2.26981635 0.00000000 -0.21179324 6 3.75602503 -0.00000002 -2.66341865 8 2.02343710 0.00000000 -4.70323287 6 2.93441476 -0.00000001 -7.10103029 6 1.10162836 0.00000002 -9.00961454 6 1.84164446 0.00000001 -11.51116760 6 4.41019796 -0.00000002 -12.16447733 6 6.22132574 -0.00000005 -10.23930533 6 5.50962227 -0.00000004 -7.72121020 1 6.94634291 -0.00000006 -6.27062226 1 8.20634280 -0.00000007 -10.73629746 6 5.13061160 -0.00000003 -14.83576252 8 7.29331833 -0.00000006 -15.63658052 1 3.52329322 -0.00000001 -16.17338895 1 0.42205065 0.00000002 -12.98878330 1 -0.87512565 0.00000004 -8.48425904 8 3.87923016 -0.00000002 1.73250984 6 2.77229103 -0.00000000 4.23172088 1 4.36168519 -0.00000002 5.52891690 1 1.62228333 1.68533984 4.49397974 1 1.62228329 -1.68533982 4.49397974 1 4.96446067 -1.67647852 -2.70144967 1 4.96446071 1.67647845 -2.70144967 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.224944D+01 0.571749D+01 0.190715D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.224944D+01 0.571749D+01 0.190715D+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 0.184856D+03 0.273929D+02 0.304787D+02 aniso 0.140107D+03 0.207617D+02 0.231005D+02 xx 0.188732D+03 0.279672D+02 0.311177D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104910D+03 0.155461D+02 0.172973D+02 zx -0.211354D+02 -0.313194D+01 -0.348475D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.260927D+03 0.386654D+02 0.430210D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 1\\0,1\O,0.0150056 212,0.0000000156,0.0009340396\C,0.0009319049,0.0000000042,1.2063522264 \C,1.2202960566,-0.0000000067,2.109006553\O,2.3796022119,-0.0000000013 ,1.2955138618\C,3.5986490333,-0.0000000093,1.8924393747\C,4.6936919538 ,-0.0000000032,1.0197512018\C,5.9757457885,-0.0000000105,1.5316512917\ C,6.194759079,-0.000000024,2.9169426346\C,5.0920316244,-0.00000003,3.7 774095547\C,3.7998809294,-0.0000000228,3.2796216045\H,2.9654789678,-0. 0000000277,3.9659424406\H,5.257128051,-0.0000000405,4.8475987366\C,7.5 672049766,-0.0000000315,3.426789157\O,7.8837317919,-0.0000000433,4.605 4210896\H,8.3504022381,-0.0000000256,2.6450683122\H,6.823554348,-0.000 0000057,0.8556728014\H,4.5132472471,0.0000000073,-0.0474668545\O,-1.10 20414179,-0.0000000008,1.9595979861\C,-2.3649714195,0.0000000083,1.254 4706766\H,-3.1259909132,0.0000000025,2.0287180121\H,-2.4470925557,0.89 18434456,0.6357146013\H,-2.4470925592,-0.891843417,0.6357145844\H,1.18 14169149,-0.887154222,2.7476173556\H,1.1814169183,0.8871541966,2.74761 73724\\Version=ES64L-G16RevC.01\State=1-A'\HF=-688.199086\RMSD=2.075e- 09\RMSF=8.562e-05\ZeroPoint=0.1841293\Thermal=0.1975318\ETot=-688.0015 542\HTot=-688.00061\GTot=-688.057001\Dipole=-2.2398675,0.,-0.2072535\D ipoleDeriv=-0.9034801,0.,-0.1301797,0.,-0.438296,0.,0.2112652,0.,-1.52 74257,2.2525072,0.,-0.1538538,0.,0.3578133,0.,-0.5147687,0.,2.0575417, 1.1541367,0.,-0.1549925,0.,0.3894057,0.,-0.8795654,0.,0.0819651,-2.982 3981,0.,-0.5189899,0.,-0.308711,0.,-0.5330556,0.,-0.6583065,2.4323273, 0.,0.6396022,0.,0.1731391,0.,1.060409,0.,0.7296507,-0.8971937,0.,-0.17 13622,0.,-0.2162621,0.,0.270702,0.,0.0817949,0.484443,0.,0.1319242,0., -0.1117016,0.,0.4683922,0.,0.3509604,-1.6647113,0.,-0.5517709,0.,-0.07 85344,0.,-0.2658653,0.,-0.4262025,0.7240404,0.,0.1912559,0.,-0.0853242 ,0.,-0.1210847,0.,0.0816777,-0.5080052,0.,-0.2022214,0.,-0.2150972,0., -0.7622511,0.,-0.4469021,-0.0177076,0.,0.0663588,0.,0.1888513,0.,0.094 2,0.,0.0758679,0.1239862,0.,-0.0107292,0.,0.1607145,0.,-0.0023799,0.,- 0.032445,2.4495447,0.,0.8085366,0.,0.2282964,0.,1.2089816,0.,1.8467736 ,-1.2128438,0.,-0.4536826,0.,-0.4563009,0.,-1.2563405,0.,-1.7258355,-0 .1482074,0.,0.134512,0.,0.09276,0.,0.2228863,0.,-0.1450751,-0.0219907, 0.,0.1070576,0.,0.167306,0.,0.0735034,0.,0.0461526,0.0970265,0.,-0.036 0671,0.,0.187868,0.,-0.0500557,0.,-0.0542359,-2.1037239,0.,0.2288867,0 .,-0.3424211,0.,0.2714118,0.,-0.8894863,0.9650987,0.,0.1340747,0.,0.33 05141,0.,0.292368,0.,0.373277,-0.0555172,0.,0.040809,0.,0.1122623,0.,0 .0971865,0.,-0.0178306,-0.0224325,-0.0421599,0.0036371,0.0279879,-0.05 13922,0.0902586,-0.0954554,0.0774967,0.0404185,-0.0224325,0.0421599,0. 0036371,-0.0279879,-0.0513922,-0.0902586,-0.0954554,-0.0774967,0.04041 85,-0.0612333,0.0244623,-0.0532213,-0.0391985,-0.0167489,0.0767102,0.1 524858,0.0504414,0.0586233,-0.0612333,-0.0244623,-0.0532213,0.0391985, -0.0167489,-0.0767102,0.1524858,-0.0504414,0.0586233\Polar=256.4360343 ,-0.0000006,104.9101517,27.3999696,-0.0000009,193.2231791\Quadrupole=5 .5084143,2.7260494,-8.2344637,0.0000002,-19.0650139,0.0000001\PG=CS [S G(C10H6O4),X(H4)]\NImag=0\\0.10382713,0.,0.03113129,-0.01849599,0.,0.8 1797564,-0.11019032,0.,-0.03263908,0.56940133,0.,-0.07815389,0.,0.,0.2 3115302,-0.01218154,0.,-0.69285250,0.02934196,0.,0.94862174,0.00859420 ,0.,-0.00335080,-0.14648003,0.,-0.06087552,0.47484109,0.,0.02397735,0. ,0.,-0.09197362,0.,0.,0.56423775,-0.02736601,0.,-0.04476713,-0.0439246 6,0.,-0.10184958,0.00877593,0.,0.52358932,-0.00213198,0.,-0.00045954,- 0.03075630,0.,0.02839741,-0.14724341,0.,0.07334028,0.54749391,0.,-0.00 022277,0.,0.,0.00023776,0.,0.,-0.06024881,0.,0.,0.06721286,-0.00421719 ,0.,0.00216135,-0.00794648,0.,0.01278968,0.04812832,0.,-0.14868034,-0. 00588626,0.,0.31685608,0.00494004,0.,0.00290772,-0.00976925,0.,-0.0014 4888,-0.05648636,0.,-0.00286612,-0.23102686,0.,-0.05074387,0.64660804, 0.,0.00022989,0.,0.,-0.00068369,0.,0.,-0.00626081,0.,0.,-0.04318823,0. ,0.,0.16587075,0.00058735,0.,0.00265914,-0.00275605,0.,-0.00904023,0.0 1439872,0.,0.01738624,-0.08508725,0.,-0.14677649,-0.02372354,0.,0.6710 7296,-0.00094921,0.,-0.00103037,0.00220081,0.,0.00307603,0.00375567,0. ,-0.00608258,-0.07479218,0.,0.01700224,-0.19958161,0.,0.05978311,0.683 96051,0.,-0.00003983,0.,0.,0.00059670,0.,0.,0.00309782,0.,0.,0.0068103 8,0.,0.,-0.07061057,0.,0.,0.12569932,0.00004390,0.,-0.00028392,-0.0000 9313,0.,0.00132454,-0.00444087,0.,-0.00190769,-0.01315356,0.,0.0213642 0,0.12140699,0.,-0.21361502,0.04336157,0.,0.73316059,0.00024395,0.,0.0 0008918,-0.00060794,0.,-0.00026088,-0.00229798,0.,0.00025976,0.0092602 5,0.,0.00400041,-0.06232146,0.,0.03707327,-0.32215427,0.,-0.10991251,0 .72527927,0.,0.00001422,0.,0.,-0.00007093,0.,0.,0.00207635,0.,0.,0.004 25609,0.,0.,0.00205329,0.,0.,-0.06072237,0.,0.,0.14343978,0.00035911,0 .,0.00040163,-0.00084302,0.,-0.00126678,-0.00012323,0.,0.00140553,0.01 283739,0.,-0.00488042,-0.01242261,0.,0.06251069,-0.04919197,0.,-0.1629 0800,-0.02769710,0.,0.66838312,-0.00114488,0.,-0.00094094,0.00250652,0 .,0.00127489,0.00584585,0.,-0.00449592,-0.01867590,0.,-0.00785312,0.00 582905,0.,0.03178208,0.00116991,0.,-0.03325174,-0.12123250,0.,-0.03752 490,0.63924940,0.,0.00003565,0.,0.,-0.00001836,0.,0.,-0.00031526,0.,0. ,-0.00077894,0.,0.,-0.00697423,0.,0.,0.01021397,0.,0.,-0.06522166,0.,0 .,0.13486993,-0.00025230,0.,-0.00021959,0.00064777,0.,0.00050746,0.000 95855,0.,-0.00032345,-0.00803835,0.,0.00107140,0.02752858,0.,-0.051433 20,-0.07256925,0.,-0.01077503,0.00430509,0.,-0.29932187,-0.01715798,0. ,0.67366476,0.00050622,0.,0.00030619,-0.00099635,0.,-0.00048694,-0.004 21584,0.,0.00296654,0.00781046,0.,0.00998346,0.01392172,0.,-0.08922543 ,-0.05434378,0.,0.00613250,0.03906586,0.,0.05488158,-0.21848911,0.,0.0 7038027,0.66689872,0.,-0.00010389,0.,0.,0.00018402,0.,0.,0.00071718,0. ,0.,0.00635085,0.,0.,0.00199239,0.,0.,-0.00345389,0.,0.,0.00823273,0., 0.,-0.06771898,0.,0.,0.14291561,0.00004343,0.,0.00032951,-0.00050298,0 .,-0.00000841,0.00187084,0.,-0.00044570,0.00129749,0.,-0.00627050,-0.0 4023638,0.,-0.00960885,0.01210871,0.,-0.00184753,0.01965000,0.,-0.0434 4386,0.11080406,0.,-0.20086347,0.02497623,0.,0.72586908,-0.00139344,0. ,-0.00032039,0.00182412,0.,0.00007766,0.00663941,0.,-0.00927115,-0.021 38951,0.,-0.04834295,-0.13054169,0.,0.03317914,0.04365803,0.,0.0181663 1,-0.02296907,0.,-0.03063534,-0.06041947,0.,0.03149082,-0.31785281,0., -0.10253045,0.72801846,0.,-0.00011927,0.,0.,0.00032553,0.,0.,-0.000814 32,0.,0.,0.01010091,0.,0.,-0.06900088,0.,0.,0.00972567,0.,0.,-0.003897 86,0.,0.,0.00962389,0.,0.,-0.06017069,0.,0.,0.12355107,-0.00148808,0., -0.00127185,0.00337606,0.,0.00050080,0.00301169,0.,-0.00266075,-0.0254 3446,0.,-0.01970190,-0.02960893,0.,-0.28785615,0.04913747,0.,-0.033113 96,-0.02384945,0.,-0.03404451,-0.01304822,0.,0.04906842,-0.03966860,0. ,-0.15425490,-0.04197564,0.,0.66492953,-0.00012008,0.,-0.00005491,0.00 002018,0.,-0.00069428,-0.00162085,0.,-0.00169262,-0.00026351,0.,0.0014 2928,0.00771758,0.,-0.00374211,0.00055533,0.,-0.00159959,-0.00012304,0 .,-0.00077605,-0.00370332,0.,-0.00346793,-0.01938450,0.,0.01971382,-0. 22504768,0.,0.13985951,0.24296431,0.,0.00009122,0.,0.,-0.00036011,0.,0 .,-0.00071239,0.,0.,-0.00234610,0.,0.,0.00311288,0.,0.,0.00495899,0.,0 .,-0.00066498,0.,0.,0.00795372,0.,0.,0.00257716,0.,0.,-0.03290799,0.,0 .,0.02310533,0.00044564,0.,0.00065148,-0.00120931,0.,-0.00022506,0.000 32308,0.,-0.00066510,0.00041403,0.,0.00210993,0.02555074,0.,-0.0136000 7,-0.00215334,0.,-0.00500438,-0.00117810,0.,-0.00067382,-0.00280142,0. ,0.00011791,-0.01071908,0.,0.01189544,0.13939473,0.,-0.17643798,-0.148 35237,0.,0.18157737,-0.00007863,0.,-0.00003023,0.00011226,0.,0.0000647 3,0.00045626,0.,-0.00021565,-0.00061660,0.,-0.00177000,-0.00460646,0., -0.00056806,-0.00077132,0.,-0.00000646,-0.00414427,0.,0.00243016,0.010 28119,0.,0.02428768,-0.06559441,0.,-0.03928310,-0.00092005,0.,-0.02961 122,0.00142515,0.,0.00038237,0.06322926,0.,-0.00000399,0.,0.,0.0000468 7,0.,0.,0.00002092,0.,0.,-0.00066908,0.,0.,0.00828260,0.,0.,-0.0011515 0,0.,0.,0.00559267,0.,0.,0.00442298,0.,0.,-0.03960822,0.,0.,0.00512664 ,0.,0.,-0.00464338,0.,0.,0.02617704,-0.00005725,0.,-0.00003915,0.00011 199,0.,0.00005710,0.00024369,0.,-0.00016430,-0.00033339,0.,-0.00046405 ,-0.00100434,0.,0.00166862,0.00001033,0.,0.00059513,0.00360261,0.,-0.0 0057570,-0.00233674,0.,-0.01566970,-0.04016014,0.,-0.33184711,-0.00015 935,0.,-0.00593908,0.00002496,0.,0.00089973,0.04353085,0.,0.35220988,0 .00097155,0.,0.00078362,-0.00211195,0.,-0.00128120,-0.00480083,0.,0.00 370794,0.01649380,0.,0.00508332,-0.01289058,0.,-0.00584250,0.01249598, 0.,0.00039995,-0.00913676,0.,-0.02412668,-0.20738014,0.,-0.02014510,-0 .04749535,0.,-0.00056183,0.00596941,0.,0.01219195,0.00014074,0.,-0.000 44805,0.00031065,0.,-0.00221564,0.56450420,0.,0.00000678,0.,0.,-0.0000 1465,0.,0.,-0.00041212,0.,0.,-0.00058516,0.,0.,-0.00058916,0.,0.,0.007 49819,0.,0.,-0.00231635,0.,0.,-0.07166351,0.,0.,0.00129391,0.,0.,0.006 63082,0.,0.,0.00055575,0.,0.,-0.00394820,0.,0.,0.18973153,0.00070211,0 .,0.00058776,-0.00154276,0.,-0.00083237,-0.00318551,0.,0.00249208,0.01 034204,0.,0.00389860,-0.00643672,0.,-0.01088107,0.00428271,0.,-0.00655 139,-0.03922087,0.,-0.02637034,0.01566658,0.,-0.10192696,0.00049104,0. ,0.02259468,0.01275702,0.,0.00530567,0.00193477,0.,0.00061767,0.000249 33,0.,-0.00231928,0.03563327,0.,0.87750709,-0.00038189,0.,-0.00031539, 0.00083022,0.,0.00050754,0.00172197,0.,-0.00135160,-0.00603633,0.,-0.0 0176868,0.00486733,0.,0.00063866,-0.00439586,0.,-0.00188273,-0.0049874 9,0.,0.00633533,-0.01518518,0.,-0.05564703,0.00533405,0.,-0.00178945,- 0.00026052,0.,-0.00318568,-0.00017950,0.,0.00011845,0.00059633,0.,-0.0 0086110,-0.13066584,0.,-0.12510498,0.12771251,0.,0.00000034,0.,0.,-0.0 0000572,0.,0.,0.00010829,0.,0.,0.00016504,0.,0.,-0.00012496,0.,0.,-0.0 0195046,0.,0.,0.00448420,0.,0.,0.01747515,0.,0.,-0.00064355,0.,0.,-0.0 0076280,0.,0.,0.00016045,0.,0.,0.00038274,0.,0.,-0.06312007,0.,0.,0.02 405837,-0.00065765,0.,-0.00053649,0.00143806,0.,0.00085014,0.00310613, 0.,-0.00240579,-0.01057971,0.,-0.00324280,0.00830832,0.,0.00529439,-0. 00675227,0.,0.00069066,0.00157681,0.,0.01374399,-0.05972319,0.,-0.0372 9290,0.01570908,0.,-0.00710970,-0.00603919,0.,-0.00583134,-0.00067034, 0.,-0.00004122,-0.00062544,0.,0.00230409,-0.11238174,0.,-0.62615937,0. 16697132,0.,0.71101307,-0.00007095,0.,-0.00006879,0.00015895,0.,0.0000 7913,0.00020988,0.,-0.00018001,-0.00075752,0.,-0.00030653,0.00083173,0 .,0.00018363,-0.00024310,0.,-0.00056039,0.00055475,0.,0.00201509,-0.01 956028,0.,0.02191263,-0.00418514,0.,-0.00425935,-0.00079022,0.,0.00163 725,-0.00051946,0.,-0.00023138,0.00023993,0.,0.00017022,-0.18937132,0. ,0.09643316,0.02228566,0.,0.00096192,0.19121230,0.,-0.00000521,0.,0.,0 .00001072,0.,0.,0.00006658,0.,0.,-0.00010952,0.,0.,0.00050289,0.,0.,-0 .00036379,0.,0.,-0.00123542,0.,0.,0.01690227,0.,0.,0.00316391,0.,0.,-0 .00097240,0.,0.,-0.00055827,0.,0.,0.00015264,0.,0.,-0.05992994,0.,0.,0 .01943539,0.,0.,0.02292225,0.00005046,0.,0.00004058,-0.00011017,0.,-0. 00006697,-0.00025397,0.,0.00018160,0.00086879,0.,0.00027127,-0.0007133 8,0.,-0.00025623,0.00078683,0.,0.00003143,-0.00145796,0.,0.00120269,-0 .00521090,0.,0.00561020,-0.00237840,0.,-0.00018774,0.00000251,0.,0.000 78559,-0.00006087,0.,-0.00002761,-0.00017885,0.,0.00002419,0.10680765, 0.,-0.13778541,0.01783002,0.,-0.05217689,-0.11657909,0.,0.18250702,-0. 00008805,0.,-0.00009732,0.00017730,0.,0.00025087,0.00008777,0.,-0.0005 1887,-0.00191621,0.,0.00102794,-0.00199986,0.,-0.00323051,-0.01876779, 0.,0.01963909,-0.22612692,0.,0.13218357,0.00767976,0.,-0.00138540,0.00 071854,0.,-0.00132500,-0.00031756,0.,-0.00061131,-0.00004301,0.,0.0000 9487,0.00011919,0.,-0.00039701,-0.00026912,0.,-0.00332550,0.00045647,0 .,0.00146386,0.00022928,0.,0.00044867,0.23896381,0.,0.00000074,0.,0.,- 0.00006276,0.,0.,-0.00037536,0.,0.,0.00011019,0.,0.,0.00817769,0.,0.,0 .00465670,0.,0.,-0.03844968,0.,0.,0.00355164,0.,0.,0.00536348,0.,0.,-0 .00098974,0.,0.,-0.00075778,0.,0.,0.00051878,0.,0.,-0.00404448,0.,0.,0 .00079590,0.,0.,0.00004508,0.,0.,0.02599604,-0.00000282,0.,-0.00001239 ,-0.00000704,0.,0.00007389,-0.00019278,0.,-0.00011070,-0.00048361,0.,0 .00056463,-0.00277182,0.,-0.00029589,-0.01074649,0.,0.01149197,0.13386 858,0.,-0.16839018,0.02479043,0.,-0.01400058,-0.00243021,0.,-0.0053466 7,-0.00079922,0.,-0.00011626,0.00011290,0.,0.00006475,0.00131626,0.,-0 .00072238,0.00295931,0.,0.00073163,-0.00060955,0.,0.00043977,-0.001216 74,0.,-0.00010788,-0.14423528,0.,0.17496790,0.00003104,0.,0.00002133,- 0.00009509,0.,-0.00009266,-0.00000301,0.,0.00000984,0.00253222,0.,-0.0 0031308,0.00683317,0.,0.02464461,-0.06560146,0.,-0.04382991,-0.0002441 7,0.,-0.03037861,-0.00488030,0.,-0.00072075,-0.00119678,0.,0.00009495, -0.00376459,0.,0.00254941,0.00026420,0.,0.00120372,0.00011814,0.,-0.00 007068,0.00099882,0.,-0.00101163,-0.00081531,0.,-0.00062641,-0.0000938 8,0.,0.00002867,0.00137807,0.,0.00048616,0.06430523,0.,0.00000176,0.,0 .,-0.00001338,0.,0.,-0.00070997,0.,0.,-0.00280980,0.,0.,0.00467622,0., 0.,-0.03436713,0.,0.,0.00256757,0.,0.,0.00765640,0.,0.,-0.00079632,0., 0.,0.00475529,0.,0.,0.00000215,0.,0.,-0.00072683,0.,0.,0.00082230,0.,0 .,-0.00044675,0.,0.,-0.00000986,0.,0.,-0.00458157,0.,0.,0.02392552,-0. 00000210,0.,0.00002648,0.00000926,0.,-0.00005415,0.00015612,0.,0.00030 747,-0.00137120,0.,0.00128128,-0.00591124,0.,-0.01605762,-0.04232496,0 .,-0.33241767,-0.00043787,0.,-0.00578091,-0.00195573,0.,0.00170928,0.0 0061691,0.,0.00053808,0.00334949,0.,-0.00088118,-0.00036874,0.,-0.0006 6701,-0.00003574,0.,-0.00007504,0.00089889,0.,0.00012030,-0.00040939,0 .,-0.00050669,-0.00006266,0.,0.00003323,-0.00007458,0.,0.00077842,0.04 808636,0.,0.35154668,-0.00455540,0.,0.07038470,-0.22688846,0.,0.054612 77,-0.03947574,0.,0.01293332,-0.01760455,0.,-0.00690647,0.00604735,0., 0.00563441,-0.00264470,0.,-0.00067066,0.00043460,0.,0.00106250,-0.0017 7907,0.,-0.00055282,0.00073160,0.,-0.00001238,-0.00119283,0.,-0.001554 55,0.00020635,0.,0.00042610,-0.00011048,0.,-0.00008197,0.00163367,0.,0 .00112747,-0.00064332,0.,-0.00110528,-0.00010489,0.,0.00008298,-0.0002 1587,0.,-0.00004295,0.00009154,0.,0.00001067,0.49977196,0.,0.02978578, 0.,0.,-0.06712075,0.,0.,0.01068154,0.,0.,0.00044977,0.,0.,0.00028542,0 .,0.,-0.00005220,0.,0.,-0.00001294,0.,0.,-0.00001580,0.,0.,-0.00001121 ,0.,0.,0.00002358,0.,0.,0.00001306,0.,0.,-0.00000078,0.,0.,0.00000567, 0.,0.,0.00000037,0.,0.,0.00000046,0.,0.,0.00000665,0.,0.,0.00000606,0. ,0.,0.07460962,0.06203741,0.,-0.08260659,0.04525759,0.,-0.14538985,-0. 00997106,0.,0.01263894,-0.00547805,0.,-0.00144453,-0.00009111,0.,0.001 47595,-0.00044995,0.,-0.00027128,0.00000847,0.,0.00017843,-0.00015489, 0.,-0.00005890,0.00006830,0.,-0.00000686,0.00005176,0.,-0.00002592,0.0 0004647,0.,-0.00001651,-0.00000714,0.,-0.00000615,0.00015675,0.,0.0000 9676,-0.00006136,0.,-0.00010037,-0.00000928,0.,0.00000869,-0.00004137, 0.,-0.00001398,0.00001820,0.,0.00001129,-0.03155926,0.,0.34039859,0.00 721200,0.,-0.01688080,-0.06708622,0.,0.00484063,-0.00070106,0.,0.00466 908,0.00291595,0.,-0.00042586,-0.00149636,0.,-0.00072798,0.00048384,0. ,0.00002781,-0.00011260,0.,-0.00018482,0.00038491,0.,0.00012259,-0.000 15059,0.,-0.00002198,0.00023660,0.,0.00041628,-0.00001510,0.,-0.000115 38,0.00002054,0.,0.00001715,-0.00034776,0.,-0.00024401,0.00013660,0.,0 .00023462,0.00002347,0.,-0.00001798,0.00003607,0.,0.00000149,-0.000014 86,0.,0.00000262,-0.13602307,0.,-0.03252647,0.46175616,0.,-0.00565052, 0.,0.,0.00046146,0.,0.,0.00443375,0.,0.,0.00077367,0.,0.,0.00018906,0. ,0.,-0.00008627,0.,0.,-0.00000697,0.,0.,0.00000251,0.,0.,-0.00000350,0 .,0.,-0.00001371,0.,0.,0.00001707,0.,0.,-0.00000045,0.,0.,-0.00000098, 0.,0.,-0.00000100,0.,0.,0.00000002,0.,0.,0.00000990,0.,0.,0.00000747,0 .,0.,-0.06318407,0.,0.,0.58996998,0.00445300,0.,-0.00563404,0.01107766 ,0.,0.02317247,0.00217184,0.,-0.00201683,0.00316726,0.,0.00085705,-0.0 0081810,0.,-0.00073900,0.00038936,0.,0.00009563,-0.00006331,0.,-0.0001 5552,0.00027336,0.,0.00008176,-0.00011470,0.,0.00000456,0.00019722,0., 0.00022960,-0.00002558,0.,-0.00006610,0.00001681,0.,0.00001223,-0.0002 4994,0.,-0.00017375,0.00009813,0.,0.00016843,0.00001657,0.,-0.00001286 ,0.00003310,0.,0.00000585,-0.00001259,0.,-0.00000396,-0.05836528,0.,-0 .11744874,-0.09475679,0.,0.56697669,0.00096800,0.,0.00163562,-0.000988 20,0.,-0.00740209,-0.00028685,0.,0.00100952,-0.00108383,0.,-0.00035737 ,0.00033438,0.,0.00030840,-0.00014698,0.,-0.00004220,0.00002246,0.,0.0 0005999,-0.00010339,0.,-0.00003065,0.00004409,0.,-0.00000023,-0.000068 22,0.,-0.00008938,0.00001048,0.,0.00002624,-0.00000659,0.,-0.00000476, 0.00009493,0.,0.00006615,-0.00003727,0.,-0.00006427,-0.00000615,0.,0.0 0000484,-0.00001265,0.,-0.00000260,0.00000520,0.,0.00000143,-0.0368588 0,0.,0.01827691,-0.17137139,0.,0.13422077,0.20156186,0.,0.00038576,0., 0.,0.00018351,0.,0.,0.00024642,0.,0.,0.00001430,0.,0.,-0.00001907,0.,0 .,0.00000131,0.,0.,-0.00000127,0.,0.,0.00000569,0.,0.,-0.00000321,0.,0 .,0.00000249,0.,0.,0.00000059,0.,0.,0.00000006,0.,0.,-0.00000108,0.,0. ,-0.00000037,0.,0.,0.00000005,0.,0.,0.00000046,0.,0.,-0.00000019,0.,0. ,0.00033148,0.,0.,-0.05206429,0.,0.,0.04631466,0.00176700,0.,0.0016888 2,-0.00314143,0.,-0.00422077,-0.00037931,0.,0.00062596,-0.00039250,0., -0.00015501,0.00003516,0.,0.00010982,-0.00004221,0.,-0.00001991,0.0000 0283,0.,0.00001757,-0.00002260,0.,-0.00000688,0.00000994,0.,-0.0000007 3,-0.00001155,0.,-0.00001225,0.00000440,0.,0.00000412,-0.00000152,0.,- 0.00000116,0.00002172,0.,0.00001517,-0.00000856,0.,-0.00001458,-0.0000 0138,0.,0.00000115,-0.00000389,0.,-0.00000107,0.00000159,0.,0.00000121 ,-0.02221150,0.,0.01406844,0.14823214,0.,-0.20121296,-0.14524136,0.,0. 20938021,0.00009455,0.00026829,0.00284753,0.00455877,0.00162323,-0.006 51905,0.00003289,-0.00097359,-0.00019879,-0.00061219,-0.00013876,-0.00 008771,0.00028136,-0.00002094,0.00021342,-0.00010324,0.00001236,-0.000 02173,0.00001846,0.00000135,0.00004220,-0.00007559,0.00000071,-0.00002 352,0.00002932,-0.00000085,0.00000396,-0.00003933,0.00000247,-0.000073 49,0.00000994,-0.00000374,0.00002418,-0.00000405,0.00000034,-0.0000034 9,0.00006853,-0.00000005,0.00004803,-0.00002713,0.00000012,-0.00004653 ,-0.00000466,-0.00000005,0.00000357,-0.00000839,-0.00000173,-0.0000013 5,0.00000341,-0.00000067,0.00000034,-0.01847235,0.02693995,-0.02299200 ,-0.04843901,0.00365851,-0.00104506,0.00402978,-0.01852651,0.01068758, 0.05698619,-0.00100823,0.00012515,-0.00123478,-0.00117300,0.00083808,0 .00238651,0.00005866,-0.00037311,-0.00008661,0.00010343,-0.00000678,0. 00000275,-0.00001104,-0.00000915,-0.00002580,0.00001014,0.00000444,0.0 0000293,-0.00000188,-0.00000083,-0.00000435,0.00000407,0.00000126,0.00 000200,-0.00000121,-0.00000093,-0.00000022,-0.00000257,-0.00000140,0.0 0000286,-0.00000073,-0.00000069,-0.00000005,0.00000006,-0.00000013,0.0 0000017,-0.00000399,-0.00000008,-0.00000236,0.00000158,0.00000015,0.00 000236,0.00000029,0.,-0.00000029,0.00000067,-0.00000031,0.00000016,-0. 00000023,-0.00000020,-0.00000015,0.00416009,0.00647828,-0.00181718,0.0 1102087,-0.23751058,0.12469638,-0.00089034,0.00231409,-0.00185708,-0.0 1252198,0.24749066,-0.00068079,0.00005442,0.00179453,0.00411020,-0.000 44406,-0.00211065,0.00004383,0.00016724,-0.00006954,-0.00044810,-0.000 06117,-0.00006084,0.00021431,-0.00000982,0.00014395,-0.00007650,0.0000 0306,-0.00001341,0.00001523,0.00000133,0.00003050,-0.00005599,0.000000 71,-0.00001810,0.00002143,0.00000015,0.00000207,-0.00003411,-0.0000014 5,-0.00005669,0.00000349,-0.00000050,0.00001586,-0.00000313,0.00000026 ,-0.00000245,0.00005077,-0.00000023,0.00003539,-0.00002013,-0.00000010 ,-0.00003447,-0.00000337,0.00000006,0.00000260,-0.00000598,-0.00000042 ,-0.00000085,0.00000256,-0.00000041,0.00000002,-0.01312227,0.01111004, -0.01160209,-0.00577250,0.12251833,-0.13197199,-0.00119806,0.01842469, -0.01013629,0.01496594,-0.13685049,0.14200019,0.00009455,-0.00026829,0 .00284753,0.00455877,-0.00162323,-0.00651905,0.00003289,0.00097359,-0. 00019879,-0.00061219,0.00013876,-0.00008771,0.00028136,0.00002094,0.00 021342,-0.00010324,-0.00001236,-0.00002173,0.00001846,-0.00000135,0.00 004220,-0.00007559,-0.00000071,-0.00002352,0.00002932,0.00000085,0.000 00396,-0.00003933,-0.00000247,-0.00007349,0.00000994,0.00000374,0.0000 2418,-0.00000405,-0.00000034,-0.00000349,0.00006853,0.00000005,0.00004 803,-0.00002713,-0.00000012,-0.00004652,-0.00000466,0.00000005,0.00000 357,-0.00000839,0.00000173,-0.00000135,0.00000341,0.00000067,0.0000003 4,-0.01847235,-0.02693995,-0.02299200,-0.04843901,-0.00365851,-0.00104 506,0.00402979,0.01852651,0.01068758,0.00182495,0.00027505,0.00201212, 0.05698619,0.00100823,0.00012515,0.00123478,0.00117300,0.00083808,-0.0 0238651,-0.00005866,-0.00037311,0.00008661,-0.00010343,-0.00000678,-0. 00000275,0.00001104,-0.00000915,0.00002580,-0.00001014,0.00000444,-0.0 0000293,0.00000188,-0.00000083,0.00000435,-0.00000407,0.00000126,-0.00 000200,0.00000121,-0.00000093,0.00000022,0.00000257,-0.00000140,-0.000 00286,0.00000073,-0.00000069,0.00000005,-0.00000006,-0.00000013,-0.000 00017,0.00000399,-0.00000008,0.00000236,-0.00000158,0.00000015,-0.0000 0236,-0.00000029,0.,0.00000029,-0.00000067,-0.00000031,-0.00000016,0.0 0000023,-0.00000020,0.00000015,-0.00416009,0.00647828,0.00181718,-0.01 102087,-0.23751058,-0.12469638,0.00089034,0.00231409,0.00185708,-0.000 27505,-0.01932154,-0.01486198,0.01252198,0.24749066,-0.00068079,-0.000 05442,0.00179453,0.00411020,0.00044406,-0.00211065,0.00004383,-0.00016 724,-0.00006954,-0.00044810,0.00006117,-0.00006084,0.00021431,0.000009 82,0.00014395,-0.00007650,-0.00000306,-0.00001341,0.00001523,-0.000001 33,0.00003050,-0.00005599,-0.00000071,-0.00001810,0.00002143,-0.000000 15,0.00000207,-0.00003411,0.00000145,-0.00005669,0.00000349,0.00000050 ,0.00001586,-0.00000313,-0.00000026,-0.00000245,0.00005077,0.00000023, 0.00003539,-0.00002013,0.00000010,-0.00003447,-0.00000337,-0.00000006, 0.00000260,-0.00000598,0.00000042,-0.00000085,0.00000256,0.00000041,0. 00000002,-0.01312227,-0.01111004,-0.01160210,-0.00577250,-0.12251833,- 0.13197199,-0.00119806,-0.01842469,-0.01013629,0.00201212,0.01486197,0 .01193790,0.01496594,0.13685049,0.14200020,-0.00318920,-0.00322375,-0. 00356944,0.00481043,0.02389177,-0.01238076,-0.04930297,0.00532394,-0.0 0465473,-0.01549375,-0.02415731,0.02517914,0.00611368,-0.00152083,0.00 313160,-0.00184067,0.00062624,0.00015453,0.00078021,0.00030407,0.00082 761,-0.00012094,-0.00007714,-0.00080969,-0.00059263,0.00046879,-0.0000 2217,0.00033014,-0.00008794,-0.00095356,-0.00115207,-0.00102725,-0.000 60995,-0.00002600,-0.00001883,-0.00001123,0.00035941,-0.00012800,0.000 14513,-0.00014919,0.00002065,-0.00022579,-0.00001686,0.00002807,0.0000 2150,-0.00003622,-0.00006614,0.00000434,0.00007251,-0.00015335,-0.0000 8911,-0.00193759,-0.00170430,0.00020605,0.00049545,-0.00030200,0.00019 066,-0.00006532,-0.00002199,0.00000394,-0.00000211,0.00002613,-0.00005 221,-0.00015010,0.00004584,0.00003327,0.05921191,-0.00025319,-0.000805 86,-0.00137799,0.00010027,0.00180105,-0.00042612,-0.00004983,-0.223547 53,0.12009392,-0.00526974,0.00724507,-0.00055489,0.00089709,0.00104840 ,0.00070456,-0.00035058,-0.00023494,-0.00012659,0.00013810,-0.00005740 ,0.00001805,-0.00029294,-0.00000478,0.00004643,0.00046435,-0.00013796, -0.00035201,-0.00054734,-0.00010671,0.00087171,0.00015900,0.00020200,- 0.00067293,-0.00001254,0.00001437,-0.00000025,0.00025883,0.00004045,0. 00011377,-0.00007337,-0.00000544,-0.00014859,0.00001231,-0.00000893,0. 00001374,-0.00001464,0.00001438,-0.00000717,0.00003419,0.00002073,-0.0 0001950,-0.00010800,0.00062086,-0.00026230,0.00041172,0.00008402,0.000 00185,0.00001141,-0.00001274,0.00001854,-0.00006266,0.00000584,-0.0000 6494,-0.00001926,-0.00003221,-0.00001528,0.00316008,0.23480079,-0.0022 0345,-0.00211510,-0.00094390,-0.00238231,0.01897383,-0.01393491,-0.000 22977,0.11945017,-0.12624535,0.01346470,0.01406380,-0.01574387,-0.0036 8454,-0.00016284,-0.00115295,0.00077901,-0.00015362,-0.00000577,-0.000 19471,-0.00014601,-0.00004637,0.00099944,0.00002102,0.00004876,-0.0006 9071,0.00020880,0.00000327,0.00074338,-0.00020449,0.00072089,-0.000813 85,-0.00049828,-0.00027263,0.00003074,-0.00002555,0.00002851,-0.000746 62,-0.00002085,-0.00051912,0.00026816,-0.00000506,0.00049126,0.0000363 8,0.00001322,-0.00004062,0.00005801,0.00002065,0.00000043,-0.00004682, 0.00008330,0.00004523,0.00151638,-0.00111010,0.00085840,-0.00055868,-0 .00103721,-0.00009827,0.00001058,-0.00002043,0.00000271,0.00029310,0.0 0001134,0.00009256,-0.00012927,0.00009009,0.00002182,-0.00612170,-0.13 264535,0.14511932,-0.00318920,0.00322375,-0.00356944,0.00481043,-0.023 89177,-0.01238076,-0.04930297,-0.00532394,-0.00465473,-0.01549375,0.02 415731,0.02517915,0.00611368,0.00152083,0.00313160,-0.00184067,-0.0006 2624,0.00015453,0.00078021,-0.00030407,0.00082761,-0.00012094,0.000077 14,-0.00080969,-0.00059263,-0.00046879,-0.00002217,0.00033014,0.000087 94,-0.00095356,-0.00115207,0.00102725,-0.00060995,-0.00002600,0.000018 83,-0.00001123,0.00035941,0.00012800,0.00014513,-0.00014919,-0.0000206 5,-0.00022579,-0.00001686,-0.00002807,0.00002150,-0.00003622,0.0000661 4,0.00000434,0.00007251,0.00015335,-0.00008911,-0.00193759,0.00170430, 0.00020605,0.00049545,0.00030200,0.00019066,-0.00006532,0.00002199,0.0 0000394,-0.00015010,-0.00004584,0.00003327,-0.00000211,-0.00002613,-0. 00005221,0.00190188,0.00140674,-0.00039744,0.05921191,0.00025319,-0.00 080586,0.00137799,-0.00010027,0.00180105,0.00042612,0.00004983,-0.2235 4752,-0.12009392,0.00526974,0.00724507,0.00055489,-0.00089709,0.001048 40,-0.00070456,0.00035058,-0.00023494,0.00012659,-0.00013810,-0.000057 40,-0.00001805,0.00029294,-0.00000478,-0.00004643,-0.00046435,-0.00013 796,0.00035201,0.00054734,-0.00010671,-0.00087171,-0.00015900,0.000202 00,0.00067293,0.00001254,0.00001437,0.00000025,-0.00025883,0.00004045, -0.00011377,0.00007337,-0.00000544,0.00014859,-0.00001231,-0.00000893, -0.00001374,0.00001464,0.00001438,0.00000717,-0.00003419,0.00002073,0. 00001950,0.00010800,0.00062086,0.00026230,-0.00041172,0.00008402,-0.00 000185,-0.00001141,-0.00001274,-0.00001854,0.00001926,-0.00003221,0.00 001528,0.00006266,0.00000584,0.00006494,-0.00140674,-0.02094345,-0.014 79135,-0.00316008,0.23480078,-0.00220345,0.00211510,-0.00094390,-0.002 38231,-0.01897383,-0.01393491,-0.00022977,-0.11945017,-0.12624536,0.01 346470,-0.01406380,-0.01574387,-0.00368454,0.00016284,-0.00115295,0.00 077901,0.00015362,-0.00000577,-0.00019471,0.00014601,-0.00004637,0.000 99944,-0.00002102,0.00004876,-0.00069071,-0.00020880,0.00000327,0.0007 4338,0.00020449,0.00072089,-0.00081385,0.00049828,-0.00027263,0.000030 74,0.00002555,0.00002851,-0.00074662,0.00002085,-0.00051912,0.00026816 ,0.00000506,0.00049126,0.00003638,-0.00001322,-0.00004062,0.00005801,- 0.00002065,0.00000043,-0.00004682,-0.00008330,0.00004523,0.00151638,0. 00111010,0.00085840,-0.00055868,0.00103721,-0.00009827,0.00001058,0.00 002043,0.00000271,-0.00012927,-0.00009009,0.00002182,0.00029310,-0.000 01134,0.00009256,-0.00039744,0.01479135,0.01157059,-0.00612170,0.13264 535,0.14511933\\-0.00004656,0.,-0.00004427,0.00031789,0.,-0.00001012,- 0.00007034,0.,0.00000513,-0.00006926,0.,-0.00004126,0.00021766,0.,0.00 001167,-0.00015379,0.,-0.00000972,0.00013115,0.,0.00000307,0.00000206, 0.,0.00004717,0.00006175,0.,0.00000052,-0.00007653,0.,0.00003299,0.000 00921,0.,-0.00001465,-0.00003497,0.,-0.00000458,-0.00009986,0.,-0.0003 4529,0.00008805,0.,0.00025111,-0.00002997,0.,0.00003455,-0.00002054,0. ,0.00000740,0.00002034,0.,0.00000254,-0.00025441,0.,0.00001665,0.00016 601,0.,0.00006527,-0.00005810,0.,-0.00002202,-0.00003608,0.00000898,0. 00002022,-0.00003608,-0.00000898,0.00002022,-0.00001383,0.00000462,-0. 00001330,-0.00001383,-0.00000462,-0.00001330\\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 1 hours 42 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 25.8 seconds. File lengths (MBytes): RWF= 446 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 15:22:29 2025.