Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200909/Gau-32159.inp" -scrdir="/scratch/webmo-13362/200909/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; -------- Vanillin -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 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 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 3 A14 8 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42816 B2 1.37541 B3 1.39002 B4 1.40532 B5 1.39893 B6 1.3919 B7 1.41065 B8 1.362 B9 0.97809 B10 1.08651 B11 1.08663 B12 1.47407 B13 1.22828 B14 1.11153 B15 1.08726 B16 1.08904 B17 1.09448 B18 1.09448 A1 116.67892 A2 126.65252 A3 119.14434 A4 120.62741 A5 120.01637 A6 120.22618 A7 119.99053 A8 106.57513 A9 121.82311 A10 121.23889 A11 120.17788 A12 124.53566 A13 115.11472 A14 121.37589 A15 105.52777 A16 110.84051 A17 110.84051 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.14152 D16 61.14152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4282 estimate D2E/DX2 ! ! R2 R(1,17) 1.089 estimate D2E/DX2 ! ! R3 R(1,18) 1.0945 estimate D2E/DX2 ! ! R4 R(1,19) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.3754 estimate D2E/DX2 ! ! R6 R(3,4) 1.39 estimate D2E/DX2 ! ! R7 R(3,8) 1.4107 estimate D2E/DX2 ! ! R8 R(4,5) 1.4053 estimate D2E/DX2 ! ! R9 R(4,16) 1.0873 estimate D2E/DX2 ! ! R10 R(5,6) 1.3989 estimate D2E/DX2 ! ! R11 R(5,13) 1.4741 estimate D2E/DX2 ! ! R12 R(6,7) 1.3919 estimate D2E/DX2 ! ! R13 R(6,12) 1.0866 estimate D2E/DX2 ! ! R14 R(7,8) 1.3939 estimate D2E/DX2 ! ! R15 R(7,11) 1.0865 estimate D2E/DX2 ! ! R16 R(8,9) 1.362 estimate D2E/DX2 ! ! R17 R(9,10) 0.9781 estimate D2E/DX2 ! ! R18 R(13,14) 1.2283 estimate D2E/DX2 ! ! R19 R(13,15) 1.1115 estimate D2E/DX2 ! ! A1 A(2,1,17) 105.5278 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.8405 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.8405 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.8382 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.8382 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.8726 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6789 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.6525 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.1213 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.2262 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.1443 estimate D2E/DX2 ! ! A12 A(3,4,16) 121.3759 estimate D2E/DX2 ! ! A13 A(5,4,16) 119.4798 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.6274 estimate D2E/DX2 ! ! A15 A(4,5,13) 119.1947 estimate D2E/DX2 ! ! A16 A(6,5,13) 120.1779 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0164 estimate D2E/DX2 ! ! A18 A(5,6,12) 118.7447 estimate D2E/DX2 ! ! A19 A(7,6,12) 121.2389 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.8059 estimate D2E/DX2 ! ! A21 A(6,7,11) 121.8231 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.371 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.1798 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.9905 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.8296 estimate D2E/DX2 ! ! A26 A(8,9,10) 106.5751 estimate D2E/DX2 ! ! A27 A(5,13,14) 124.5357 estimate D2E/DX2 ! ! A28 A(5,13,15) 115.1147 estimate D2E/DX2 ! ! A29 A(14,13,15) 120.3496 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.1415 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.1415 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D16 D(16,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(16,4,5,13) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,13,14) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(6,5,13,15) 180.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.428160 3 6 0 1.228978 0.000000 2.045705 4 6 0 2.471128 0.000000 1.421823 5 6 0 3.633620 0.000000 2.211469 6 6 0 3.546763 0.000000 3.607698 7 6 0 2.300637 0.000000 4.227818 8 6 0 1.141444 0.000000 3.453637 9 8 0 -0.078164 0.000000 4.059930 10 1 0 -0.745324 0.000000 3.344690 11 1 0 2.199021 0.000000 5.309568 12 1 0 4.465204 0.000000 4.188411 13 6 0 4.951458 0.000000 1.551021 14 8 0 6.027329 0.000000 2.143615 15 1 0 4.922294 0.000000 0.439878 16 1 0 2.560355 0.000000 0.338230 17 1 0 -1.049292 0.000000 -0.291542 18 1 0 0.493686 0.895844 -0.389379 19 1 0 0.493686 -0.895844 -0.389379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428160 0.000000 3 C 2.386482 1.375409 0.000000 4 C 2.850974 2.471136 1.390024 0.000000 5 C 4.253680 3.717091 2.410349 1.405322 0.000000 6 C 5.059151 4.162921 2.794986 2.436194 1.398928 7 C 4.813250 3.623674 2.431063 2.811169 2.417128 8 C 3.637376 2.324963 1.410650 2.428236 2.784587 9 O 4.060682 2.632930 2.401192 3.668583 4.146583 10 H 3.426727 2.056355 2.363309 3.747397 4.523200 11 H 5.746930 4.461056 3.404964 3.897256 3.414131 12 H 6.122159 5.249479 3.881281 3.410330 2.144722 13 C 5.188699 4.952982 3.755205 2.483692 1.474072 14 O 6.397170 6.069643 4.799349 3.628712 2.394670 15 H 4.941910 5.020526 4.027315 2.640536 2.190711 16 H 2.582599 2.782691 2.165188 1.087261 2.158917 17 H 1.089041 2.014544 3.263930 3.915224 5.309871 18 H 1.094476 2.085596 2.696818 2.827237 4.174462 19 H 1.094476 2.085596 2.696818 2.827237 4.174462 6 7 8 9 10 6 C 0.000000 7 C 1.391897 0.000000 8 C 2.410248 1.393945 0.000000 9 O 3.653028 2.384719 1.361997 0.000000 10 H 4.300138 3.171403 1.889911 0.978095 0.000000 11 H 2.170891 1.086512 2.136106 2.597531 3.539762 12 H 1.086628 2.164925 3.404008 4.545184 5.278396 13 C 2.490599 3.767239 4.258656 5.620651 5.972484 14 O 2.880407 4.269910 5.058461 6.399165 6.878329 15 H 3.453574 4.606688 4.835036 6.173278 6.368660 16 H 3.415029 3.898249 3.423313 4.562109 4.468369 17 H 6.027254 5.625534 4.338859 4.458520 3.648915 18 H 5.108859 5.038464 3.998863 4.574484 4.034967 19 H 5.108859 5.038464 3.998863 4.574484 4.034967 11 12 13 14 15 11 H 0.000000 12 H 2.528354 0.000000 13 C 4.658603 2.681840 0.000000 14 O 4.967816 2.573213 1.228278 0.000000 15 H 5.579435 3.776299 1.111526 2.030720 0.000000 16 H 4.984452 4.295619 2.681088 3.908877 2.364125 17 H 6.474872 7.104903 6.277264 7.483886 6.016213 18 H 6.015705 6.126309 4.943624 6.151407 4.593776 19 H 6.015705 6.126309 4.943624 6.151407 4.593776 16 17 18 19 16 H 0.000000 17 H 3.664173 0.000000 18 H 2.367081 1.786866 0.000000 19 H 2.367081 1.786866 1.791688 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.773954 1.583794 0.000000 2 8 0 -2.366741 0.214919 0.000000 3 6 0 -1.012698 -0.026571 0.000000 4 6 0 0.000000 0.925589 0.000000 5 6 0 1.339388 0.500185 0.000000 6 6 0 1.654245 -0.862850 0.000000 7 6 0 0.636663 -1.812537 0.000000 8 6 0 -0.695153 -1.401016 0.000000 9 8 0 -1.691262 -2.329889 0.000000 10 1 0 -2.534663 -1.834568 0.000000 11 1 0 0.847705 -2.878356 0.000000 12 1 0 2.700139 -1.157581 0.000000 13 6 0 2.414206 1.508973 0.000000 14 8 0 3.614383 1.247742 0.000000 15 1 0 2.069431 2.565676 0.000000 16 1 0 -0.223443 1.989642 0.000000 17 1 0 -3.862816 1.564049 0.000000 18 1 0 -2.411786 2.097775 0.895844 19 1 0 -2.411786 2.097775 -0.895844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8936982 0.7706886 0.5496902 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0452570866 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.47D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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") 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.094010188 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0086 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69626 -19.67726 -19.63387 -10.63497 -10.62775 Alpha occ. eigenvalues -- -10.62619 -10.62074 -10.57493 -10.56237 -10.56136 Alpha occ. eigenvalues -- -10.55961 -1.21505 -1.18018 -1.15012 -0.96913 Alpha occ. eigenvalues -- -0.86954 -0.86293 -0.80976 -0.74082 -0.70612 Alpha occ. eigenvalues -- -0.66087 -0.64279 -0.59217 -0.57876 -0.56883 Alpha occ. eigenvalues -- -0.55552 -0.52964 -0.51162 -0.50056 -0.50027 Alpha occ. eigenvalues -- -0.47257 -0.46316 -0.46169 -0.43127 -0.42825 Alpha occ. eigenvalues -- -0.41822 -0.39358 -0.32368 -0.30915 -0.27310 Alpha virt. eigenvalues -- -0.01721 0.03010 0.09779 0.10918 0.12679 Alpha virt. eigenvalues -- 0.16066 0.16406 0.18946 0.19085 0.19863 Alpha virt. eigenvalues -- 0.21871 0.22564 0.22870 0.25728 0.28139 Alpha virt. eigenvalues -- 0.31570 0.33548 0.38310 0.38691 0.42355 Alpha virt. eigenvalues -- 0.44051 0.54222 0.54649 0.54977 0.56183 Alpha virt. eigenvalues -- 0.57632 0.57662 0.59277 0.60760 0.60910 Alpha virt. eigenvalues -- 0.63627 0.65083 0.66692 0.67584 0.68490 Alpha virt. eigenvalues -- 0.69005 0.70705 0.76135 0.76786 0.76814 Alpha virt. eigenvalues -- 0.80275 0.83175 0.86580 0.87453 0.88858 Alpha virt. eigenvalues -- 0.89532 0.91337 0.91405 0.93612 0.95384 Alpha virt. eigenvalues -- 0.97722 0.98967 1.01046 1.01201 1.01913 Alpha virt. eigenvalues -- 1.04323 1.05227 1.08104 1.11495 1.12173 Alpha virt. eigenvalues -- 1.12889 1.14358 1.16450 1.23764 1.26435 Alpha virt. eigenvalues -- 1.27592 1.30334 1.32525 1.35975 1.38186 Alpha virt. eigenvalues -- 1.39363 1.39634 1.44346 1.46298 1.47736 Alpha virt. eigenvalues -- 1.52375 1.53560 1.54352 1.59584 1.65065 Alpha virt. eigenvalues -- 1.70450 1.73898 1.77579 1.78862 1.80400 Alpha virt. eigenvalues -- 1.81142 1.82164 1.88111 1.89589 1.91824 Alpha virt. eigenvalues -- 1.92228 1.96512 1.98515 2.00978 2.01559 Alpha virt. eigenvalues -- 2.05207 2.08756 2.11005 2.11152 2.13841 Alpha virt. eigenvalues -- 2.15191 2.16789 2.26409 2.26981 2.29831 Alpha virt. eigenvalues -- 2.32067 2.33137 2.33331 2.36539 2.38991 Alpha virt. eigenvalues -- 2.44111 2.46209 2.47298 2.55804 2.60737 Alpha virt. eigenvalues -- 2.61919 2.61978 2.66660 2.70036 2.70489 Alpha virt. eigenvalues -- 2.73412 2.79974 2.84430 2.91465 2.95610 Alpha virt. eigenvalues -- 3.00026 3.04763 3.07150 3.24965 3.44049 Alpha virt. eigenvalues -- 3.93017 3.95868 4.10499 4.11673 4.18477 Alpha virt. eigenvalues -- 4.22355 4.28649 4.35855 4.43030 4.58222 Alpha virt. eigenvalues -- 4.95620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915384 0.224118 -0.045486 -0.004788 0.000185 0.000018 2 O 0.224118 8.334504 0.240098 -0.066164 0.003060 0.000193 3 C -0.045486 0.240098 4.750517 0.452256 -0.001069 -0.034451 4 C -0.004788 -0.066164 0.452256 5.206173 0.456337 -0.070206 5 C 0.000185 0.003060 -0.001069 0.456337 5.072165 0.524966 6 C 0.000018 0.000193 -0.034451 -0.070206 0.524966 4.968334 7 C -0.000146 0.003288 -0.052636 -0.039950 -0.032857 0.502154 8 C 0.004307 -0.057266 0.473781 -0.040517 -0.030332 -0.025512 9 O 0.000212 -0.012001 -0.067552 0.005526 -0.000153 0.003196 10 H -0.000974 0.024643 -0.012247 0.001318 -0.000079 -0.000139 11 H 0.000003 -0.000050 0.006302 0.000160 0.003184 -0.036857 12 H 0.000000 0.000002 0.000339 0.005831 -0.035533 0.361389 13 C -0.000008 -0.000032 0.003348 -0.025029 0.270533 -0.030245 14 O 0.000000 0.000000 -0.000069 0.002906 -0.084265 0.004094 15 H -0.000002 0.000003 0.000415 0.002996 -0.126806 0.007716 16 H 0.005684 -0.005765 -0.036929 0.353069 -0.034323 0.004917 17 H 0.391543 -0.031481 0.003101 0.000149 0.000004 0.000000 18 H 0.376100 -0.035566 -0.004066 0.004205 -0.000118 -0.000005 19 H 0.376100 -0.035566 -0.004066 0.004205 -0.000118 -0.000005 7 8 9 10 11 12 1 C -0.000146 0.004307 0.000212 -0.000974 0.000003 0.000000 2 O 0.003288 -0.057266 -0.012001 0.024643 -0.000050 0.000002 3 C -0.052636 0.473781 -0.067552 -0.012247 0.006302 0.000339 4 C -0.039950 -0.040517 0.005526 0.001318 0.000160 0.005831 5 C -0.032857 -0.030332 -0.000153 -0.000079 0.003184 -0.035533 6 C 0.502154 -0.025512 0.003196 -0.000139 -0.036857 0.361389 7 C 4.969539 0.564967 -0.057106 0.005039 0.358967 -0.034259 8 C 0.564967 4.558338 0.299584 -0.034031 -0.030433 0.003006 9 O -0.057106 0.299584 8.250210 0.250862 -0.001645 -0.000041 10 H 0.005039 -0.034031 0.250862 0.312282 -0.000240 0.000003 11 H 0.358967 -0.030433 -0.001645 -0.000240 0.516833 -0.003557 12 H -0.034259 0.003006 -0.000041 0.000003 -0.003557 0.497671 13 C 0.006177 0.000170 0.000000 0.000000 -0.000092 -0.007586 14 O 0.000867 -0.000015 0.000000 0.000000 0.000004 0.011116 15 H 0.000066 -0.000071 0.000000 0.000000 0.000003 0.000468 16 H 0.000403 0.001935 -0.000037 -0.000011 0.000014 -0.000124 17 H 0.000005 0.000017 0.000006 -0.000106 0.000000 0.000000 18 H -0.000006 -0.000186 -0.000016 0.000080 0.000000 0.000000 19 H -0.000006 -0.000186 -0.000016 0.000080 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000008 0.000000 -0.000002 0.005684 0.391543 0.376100 2 O -0.000032 0.000000 0.000003 -0.005765 -0.031481 -0.035566 3 C 0.003348 -0.000069 0.000415 -0.036929 0.003101 -0.004066 4 C -0.025029 0.002906 0.002996 0.353069 0.000149 0.004205 5 C 0.270533 -0.084265 -0.126806 -0.034323 0.000004 -0.000118 6 C -0.030245 0.004094 0.007716 0.004917 0.000000 -0.000005 7 C 0.006177 0.000867 0.000066 0.000403 0.000005 -0.000006 8 C 0.000170 -0.000015 -0.000071 0.001935 0.000017 -0.000186 9 O 0.000000 0.000000 0.000000 -0.000037 0.000006 -0.000016 10 H 0.000000 0.000000 0.000000 -0.000011 -0.000106 0.000080 11 H -0.000092 0.000004 0.000003 0.000014 0.000000 0.000000 12 H -0.007586 0.011116 0.000468 -0.000124 0.000000 0.000000 13 C 4.649939 0.547726 0.374117 -0.004544 0.000000 0.000000 14 O 0.547726 8.008176 -0.054881 0.000067 0.000000 0.000000 15 H 0.374117 -0.054881 0.665314 0.008146 0.000000 -0.000006 16 H -0.004544 0.000067 0.008146 0.531879 -0.000029 0.000900 17 H 0.000000 0.000000 0.000000 -0.000029 0.494265 -0.027027 18 H 0.000000 0.000000 -0.000006 0.000900 -0.027027 0.554033 19 H 0.000000 0.000000 -0.000006 0.000900 -0.027027 -0.043714 19 1 C 0.376100 2 O -0.035566 3 C -0.004066 4 C 0.004205 5 C -0.000118 6 C -0.000005 7 C -0.000006 8 C -0.000186 9 O -0.000016 10 H 0.000080 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.000900 17 H -0.027027 18 H -0.043714 19 H 0.554033 Mulliken charges: 1 1 C -0.242248 2 O -0.586017 3 C 0.328417 4 C -0.248474 5 C 0.015220 6 C -0.179559 7 C -0.194505 8 C 0.312447 9 O -0.671027 10 H 0.453520 11 H 0.187406 12 H 0.201276 13 C 0.215524 14 O -0.435724 15 H 0.122529 16 H 0.173848 17 H 0.196581 18 H 0.175393 19 H 0.175393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305118 2 O -0.586017 3 C 0.328417 4 C -0.074626 5 C 0.015220 6 C 0.021718 7 C -0.007099 8 C 0.312447 9 O -0.217506 13 C 0.338053 14 O -0.435724 Electronic spatial extent (au): = 1933.7874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5805 Y= 1.8080 Z= 0.0000 Tot= 4.9244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0111 YY= -59.2251 ZZ= -65.0101 XY= -9.7062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 5.1904 ZZ= -0.5947 XY= -9.7062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.8100 YYY= 15.3235 ZZZ= 0.0000 XYY= -4.2424 XXY= -15.6634 XXZ= 0.0000 XZZ= -2.8402 YZZ= 1.7000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1685.1747 YYYY= -792.5044 ZZZZ= -68.0768 XXXY= -186.7580 XXXZ= 0.0000 YYYX= -119.7724 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.9917 XXZZ= -269.8973 YYZZ= -147.4065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.5028 N-N= 5.810452570866D+02 E-N=-2.410348002601D+03 KE= 5.305083903335D+02 Symmetry A' KE= 5.093437462943D+02 Symmetry A" KE= 2.116464403924D+01 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 6 -0.001790331 0.000000000 0.010057384 2 8 0.007573804 0.000000000 -0.007649659 3 6 -0.002819732 0.000000000 -0.002629019 4 6 -0.003416591 0.000000000 0.004954100 5 6 -0.001112445 0.000000000 0.001875336 6 6 -0.002686219 0.000000000 -0.002271880 7 6 0.000374777 0.000000000 -0.001509684 8 6 -0.003389261 0.000000000 0.005298086 9 8 0.005942470 0.000000000 -0.010974086 10 1 0.002773773 0.000000000 0.004808378 11 1 -0.000089739 0.000000000 -0.001391619 12 1 -0.000817585 0.000000000 -0.000986205 13 6 0.024971456 0.000000000 0.012975355 14 8 -0.026191078 0.000000000 -0.014023642 15 1 0.000329899 0.000000000 0.001256095 16 1 -0.000644465 0.000000000 0.000704721 17 1 0.000042157 0.000000000 -0.000835708 18 1 0.000474556 0.000544131 0.000171023 19 1 0.000474556 -0.000544131 0.000171023 ------------------------------------------------------------------- Cartesian Forces: Max 0.026191078 RMS 0.006211951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029698509 RMS 0.003968243 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.01109 0.01319 0.01777 0.02017 Eigenvalues --- 0.02029 0.02066 0.02089 0.02111 0.02134 Eigenvalues --- 0.02151 0.02176 0.02183 0.02194 0.10116 Eigenvalues --- 0.10689 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22375 0.23494 0.24606 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32439 0.34300 0.34300 Eigenvalues --- 0.34924 0.35131 0.35205 0.35219 0.35257 Eigenvalues --- 0.41255 0.41256 0.42142 0.44838 0.45573 Eigenvalues --- 0.46523 0.47169 0.49951 0.51757 0.52546 Eigenvalues --- 0.91808 RFO step: Lambda=-1.93945091D-03 EMin= 1.10893101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01625253 RMS(Int)= 0.00006366 Iteration 2 RMS(Cart)= 0.00008102 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 ClnCor: largest displacement from symmetrization is 3.92D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69883 -0.00953 0.00000 -0.02298 -0.02298 2.67585 R2 2.05799 0.00018 0.00000 0.00050 0.00050 2.05849 R3 2.06826 0.00061 0.00000 0.00176 0.00176 2.07002 R4 2.06826 0.00061 0.00000 0.00176 0.00176 2.07002 R5 2.59915 -0.00693 0.00000 -0.01382 -0.01382 2.58532 R6 2.62676 -0.00695 0.00000 -0.01480 -0.01480 2.61196 R7 2.66574 -0.00276 0.00000 -0.00627 -0.00627 2.65947 R8 2.65567 -0.00294 0.00000 -0.00671 -0.00671 2.64897 R9 2.05462 -0.00076 0.00000 -0.00214 -0.00214 2.05248 R10 2.64359 -0.00439 0.00000 -0.00952 -0.00952 2.63407 R11 2.78559 -0.00090 0.00000 -0.00254 -0.00254 2.78305 R12 2.63030 -0.00365 0.00000 -0.00755 -0.00755 2.62275 R13 2.05343 -0.00122 0.00000 -0.00345 -0.00345 2.04998 R14 2.63417 -0.00366 0.00000 -0.00765 -0.00765 2.62652 R15 2.05321 -0.00137 0.00000 -0.00388 -0.00388 2.04933 R16 2.57380 -0.01055 0.00000 -0.02000 -0.02000 2.55381 R17 1.84833 -0.00539 0.00000 -0.01038 -0.01038 1.83795 R18 2.32111 -0.02970 0.00000 -0.03228 -0.03228 2.28883 R19 2.10048 -0.00128 0.00000 -0.00392 -0.00392 2.09656 A1 1.84181 0.00165 0.00000 0.01128 0.01129 1.85309 A2 1.93453 -0.00080 0.00000 -0.00552 -0.00553 1.92900 A3 1.93453 -0.00080 0.00000 -0.00552 -0.00553 1.92900 A4 1.91704 -0.00007 0.00000 0.00070 0.00071 1.91775 A5 1.91704 -0.00007 0.00000 0.00070 0.00071 1.91775 A6 1.91764 0.00013 0.00000 -0.00118 -0.00121 1.91643 A7 2.03643 -0.00070 0.00000 -0.00276 -0.00276 2.03367 A8 2.21050 -0.00184 0.00000 -0.00711 -0.00711 2.20339 A9 1.97434 0.00248 0.00000 0.01004 0.01004 1.98438 A10 2.09834 -0.00064 0.00000 -0.00293 -0.00292 2.09542 A11 2.07946 0.00097 0.00000 0.00358 0.00358 2.08304 A12 2.11841 -0.00108 0.00000 -0.00544 -0.00545 2.11296 A13 2.08532 0.00011 0.00000 0.00187 0.00187 2.08718 A14 2.10535 -0.00039 0.00000 -0.00186 -0.00186 2.10349 A15 2.08034 0.00071 0.00000 0.00297 0.00297 2.08331 A16 2.09750 -0.00032 0.00000 -0.00111 -0.00111 2.09639 A17 2.09468 0.00022 0.00000 0.00135 0.00135 2.09603 A18 2.07249 -0.00050 0.00000 -0.00309 -0.00309 2.06939 A19 2.11602 0.00028 0.00000 0.00175 0.00175 2.11776 A20 2.09101 -0.00080 0.00000 -0.00291 -0.00292 2.08809 A21 2.12621 0.00064 0.00000 0.00294 0.00295 2.12916 A22 2.06596 0.00016 0.00000 -0.00003 -0.00003 2.06593 A23 2.09753 0.00064 0.00000 0.00278 0.00277 2.10031 A24 2.09423 -0.00131 0.00000 -0.00534 -0.00533 2.08890 A25 2.09142 0.00068 0.00000 0.00256 0.00256 2.09398 A26 1.86009 0.00231 0.00000 0.01423 0.01423 1.87432 A27 2.17356 -0.00078 0.00000 -0.00353 -0.00353 2.17002 A28 2.00913 0.00071 0.00000 0.00374 0.00374 2.01287 A29 2.10050 0.00007 0.00000 -0.00020 -0.00020 2.10029 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06712 0.00047 0.00000 0.00456 0.00454 -1.06258 D3 1.06712 -0.00047 0.00000 -0.00456 -0.00454 1.06258 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029699 0.000450 NO RMS Force 0.003968 0.000300 NO Maximum Displacement 0.056567 0.001800 NO RMS Displacement 0.016252 0.001200 NO Predicted change in Energy=-9.731847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018049 0.000000 0.010744 2 8 0 0.005627 0.000000 1.426689 3 6 0 1.224353 0.000000 2.048288 4 6 0 2.458820 0.000000 1.426564 5 6 0 3.622048 0.000000 2.208784 6 6 0 3.539427 0.000000 3.600221 7 6 0 2.299467 0.000000 4.223732 8 6 0 1.142678 0.000000 3.453246 9 8 0 -0.068243 0.000000 4.053242 10 1 0 -0.740790 0.000000 3.350652 11 1 0 2.199361 0.000000 5.303559 12 1 0 4.459738 0.000000 4.174528 13 6 0 4.937554 0.000000 1.546690 14 8 0 5.997395 0.000000 2.132977 15 1 0 4.910695 0.000000 0.437561 16 1 0 2.540868 0.000000 0.343541 17 1 0 -1.025439 0.000000 -0.301861 18 1 0 0.520609 0.896224 -0.368903 19 1 0 0.520609 -0.896224 -0.368903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415999 0.000000 3 C 2.367859 1.368093 0.000000 4 C 2.821686 2.453193 1.382191 0.000000 5 C 4.221396 3.700023 2.403060 1.401772 0.000000 6 C 5.028365 4.148734 2.787125 2.427447 1.393889 7 C 4.791047 3.617340 2.426607 2.801703 2.410236 8 C 3.621548 2.323751 1.407330 2.416541 2.774160 9 O 4.043418 2.627592 2.385507 3.644926 4.125563 10 H 3.425029 2.063680 2.357528 3.733581 4.509792 11 H 5.724684 4.454503 3.398151 3.885668 3.406123 12 H 6.088160 5.233519 3.871513 3.399261 2.136791 13 C 5.153703 4.933387 3.746927 2.481643 1.472727 14 O 6.344797 6.033252 4.773793 3.608397 2.376556 15 H 4.911228 5.003805 4.022879 2.643826 2.190397 16 H 2.544675 2.756929 2.153921 1.086126 2.155941 17 H 1.089307 2.012705 3.253424 3.889411 5.282279 18 H 1.095406 2.071852 2.672319 2.789907 4.131175 19 H 1.095406 2.071852 2.672319 2.789907 4.131175 6 7 8 9 10 6 C 0.000000 7 C 1.387901 0.000000 8 C 2.401252 1.389895 0.000000 9 O 3.636003 2.373840 1.351416 0.000000 10 H 4.287487 3.163136 1.886260 0.972600 0.000000 11 H 2.167288 1.084458 2.130783 2.589464 3.529636 12 H 1.084804 2.160831 3.394574 4.529605 5.265383 13 C 2.484300 3.758465 4.246886 5.598286 5.958009 14 O 2.862588 4.248050 5.031042 6.362341 6.847326 15 H 3.447143 4.599304 4.826211 6.153289 6.358096 16 H 3.406331 3.887693 3.409575 4.535344 4.451068 17 H 6.005352 5.615691 4.336077 4.459052 3.663589 18 H 5.066600 5.005981 3.974797 4.550311 4.028578 19 H 5.066600 5.005981 3.974797 4.550311 4.028578 11 12 13 14 15 11 H 0.000000 12 H 2.526661 0.000000 13 C 4.648846 2.670925 0.000000 14 O 4.947490 2.555840 1.211196 0.000000 15 H 5.570392 3.764078 1.109454 2.013790 0.000000 16 H 4.971761 4.284685 2.681729 3.892256 2.371691 17 H 6.466844 7.079917 6.242950 7.432942 5.982009 18 H 5.983164 6.079697 4.897154 6.087512 4.552632 19 H 5.983164 6.079697 4.897154 6.087512 4.552632 16 17 18 19 16 H 0.000000 17 H 3.624237 0.000000 18 H 2.322120 1.788289 0.000000 19 H 2.322120 1.788289 1.792447 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.738123 1.598462 0.000000 2 8 0 -2.356490 0.234861 0.000000 3 6 0 -1.013013 -0.023496 0.000000 4 6 0 0.000000 0.916853 0.000000 5 6 0 1.334810 0.488780 0.000000 6 6 0 1.642200 -0.870793 0.000000 7 6 0 0.624407 -1.814384 0.000000 8 6 0 -0.700957 -1.395793 0.000000 9 8 0 -1.697391 -2.308724 0.000000 10 1 0 -2.538723 -1.820758 0.000000 11 1 0 0.828387 -2.879486 0.000000 12 1 0 2.685875 -1.166666 0.000000 13 6 0 2.414448 1.490432 0.000000 14 8 0 3.595485 1.221834 0.000000 15 1 0 2.080361 2.548390 0.000000 16 1 0 -0.222215 1.980005 0.000000 17 1 0 -3.827382 1.608709 0.000000 18 1 0 -2.360891 2.102837 0.896224 19 1 0 -2.360891 2.102837 -0.896224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9043305 0.7799336 0.5552865 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.7901739713 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.29D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003350 Ang= 0.38 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.095004272 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 6 -0.000909481 0.000000000 0.003403578 2 8 0.001264002 0.000000000 -0.001618052 3 6 -0.001787482 0.000000000 -0.001095537 4 6 0.000549555 0.000000000 0.000133856 5 6 -0.001148029 0.000000000 -0.000051987 6 6 0.000369787 0.000000000 -0.000647661 7 6 -0.000057265 0.000000000 0.000394272 8 6 -0.001927312 0.000000000 0.002497401 9 8 0.000877118 0.000000000 -0.001764186 10 1 0.000069914 0.000000000 0.000831895 11 1 -0.000131285 0.000000000 0.000054839 12 1 0.000221895 0.000000000 0.000075398 13 6 0.004464318 0.000000000 0.001901813 14 8 -0.001411202 0.000000000 -0.001015699 15 1 -0.000779649 0.000000000 -0.001095999 16 1 0.000330715 0.000000000 0.000061569 17 1 0.000089322 0.000000000 -0.000422576 18 1 -0.000042460 0.000084173 -0.000821462 19 1 -0.000042460 -0.000084173 -0.000821462 ------------------------------------------------------------------- Cartesian Forces: Max 0.004464318 RMS 0.001092477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990192 RMS 0.000670184 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.94D-04 DEPred=-9.73D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.0454D-01 1.8003D-01 Trust test= 1.02D+00 RLast= 6.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.01109 0.01319 0.01777 0.02017 Eigenvalues --- 0.02029 0.02066 0.02088 0.02111 0.02134 Eigenvalues --- 0.02151 0.02176 0.02183 0.02194 0.10210 Eigenvalues --- 0.10641 0.15507 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16291 0.22058 Eigenvalues --- 0.22390 0.23278 0.24536 0.24707 0.25000 Eigenvalues --- 0.25000 0.25708 0.32508 0.34209 0.34300 Eigenvalues --- 0.34914 0.34959 0.35145 0.35211 0.35375 Eigenvalues --- 0.40020 0.41403 0.42295 0.45102 0.45585 Eigenvalues --- 0.46533 0.48610 0.50683 0.51679 0.52189 Eigenvalues --- 0.88989 RFO step: Lambda=-1.33633598D-04 EMin= 1.10893101D-02 Quartic linear search produced a step of 0.02119. Iteration 1 RMS(Cart)= 0.00993186 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00005721 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 ClnCor: largest displacement from symmetrization is 4.46D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67585 -0.00131 -0.00049 -0.00433 -0.00482 2.67103 R2 2.05849 0.00003 0.00001 0.00011 0.00012 2.05861 R3 2.07002 0.00034 0.00004 0.00110 0.00113 2.07115 R4 2.07002 0.00034 0.00004 0.00110 0.00113 2.07115 R5 2.58532 -0.00021 -0.00029 -0.00108 -0.00138 2.58394 R6 2.61196 0.00156 -0.00031 0.00273 0.00242 2.61438 R7 2.65947 0.00149 -0.00013 0.00328 0.00315 2.66262 R8 2.64897 0.00055 -0.00014 0.00089 0.00075 2.64972 R9 2.05248 -0.00004 -0.00005 -0.00021 -0.00026 2.05222 R10 2.63407 -0.00001 -0.00020 -0.00061 -0.00081 2.63326 R11 2.78305 0.00211 -0.00005 0.00600 0.00595 2.78900 R12 2.62275 0.00102 -0.00016 0.00178 0.00162 2.62438 R13 2.04998 0.00023 -0.00007 0.00049 0.00042 2.05040 R14 2.62652 0.00052 -0.00016 0.00081 0.00065 2.62717 R15 2.04933 0.00007 -0.00008 0.00002 -0.00007 2.04926 R16 2.55381 -0.00126 -0.00042 -0.00339 -0.00382 2.54999 R17 1.83795 -0.00064 -0.00022 -0.00175 -0.00197 1.83598 R18 2.28883 -0.00172 -0.00068 -0.00345 -0.00413 2.28470 R19 2.09656 0.00110 -0.00008 0.00328 0.00320 2.09977 A1 1.85309 0.00027 0.00024 0.00185 0.00208 1.85517 A2 1.92900 0.00089 -0.00012 0.00561 0.00548 1.93448 A3 1.92900 0.00089 -0.00012 0.00561 0.00548 1.93448 A4 1.91775 -0.00066 0.00001 -0.00456 -0.00455 1.91320 A5 1.91775 -0.00066 0.00001 -0.00456 -0.00455 1.91320 A6 1.91643 -0.00071 -0.00003 -0.00387 -0.00392 1.91251 A7 2.03367 0.00299 -0.00006 0.01208 0.01202 2.04569 A8 2.20339 0.00111 -0.00015 0.00404 0.00389 2.20728 A9 1.98438 -0.00067 0.00021 -0.00242 -0.00220 1.98217 A10 2.09542 -0.00043 -0.00006 -0.00162 -0.00168 2.09373 A11 2.08304 0.00048 0.00008 0.00237 0.00245 2.08549 A12 2.11296 0.00011 -0.00012 0.00088 0.00076 2.11373 A13 2.08718 -0.00059 0.00004 -0.00325 -0.00321 2.08397 A14 2.10349 -0.00032 -0.00004 -0.00179 -0.00183 2.10166 A15 2.08331 0.00038 0.00006 0.00187 0.00194 2.08525 A16 2.09639 -0.00005 -0.00002 -0.00008 -0.00011 2.09628 A17 2.09603 0.00033 0.00003 0.00108 0.00111 2.09714 A18 2.06939 -0.00021 -0.00007 -0.00092 -0.00098 2.06841 A19 2.11776 -0.00013 0.00004 -0.00017 -0.00013 2.11764 A20 2.08809 0.00028 -0.00006 0.00096 0.00090 2.08899 A21 2.12916 0.00000 0.00006 0.00050 0.00056 2.12972 A22 2.06593 -0.00028 0.00000 -0.00146 -0.00146 2.06447 A23 2.10031 -0.00033 0.00006 -0.00100 -0.00094 2.09936 A24 2.08890 0.00008 -0.00011 -0.00002 -0.00013 2.08876 A25 2.09398 0.00025 0.00005 0.00102 0.00108 2.09506 A26 1.87432 0.00096 0.00030 0.00677 0.00707 1.88139 A27 2.17002 0.00081 -0.00007 0.00361 0.00353 2.17356 A28 2.01287 -0.00119 0.00008 -0.00670 -0.00662 2.00625 A29 2.10029 0.00038 0.00000 0.00310 0.00309 2.10338 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06258 -0.00015 0.00010 -0.00133 -0.00124 -1.06383 D3 1.06258 0.00015 -0.00010 0.00133 0.00124 1.06383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.035611 0.001800 NO RMS Displacement 0.009929 0.001200 NO Predicted change in Energy=-6.731497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005682 0.000000 0.010462 2 8 0 0.010230 0.000000 1.423902 3 6 0 1.228289 0.000000 2.045206 4 6 0 2.466328 0.000000 1.427749 5 6 0 3.628734 0.000000 2.211899 6 6 0 3.541549 0.000000 3.602630 7 6 0 2.299458 0.000000 4.223810 8 6 0 1.143378 0.000000 3.451643 9 8 0 -0.067147 0.000000 4.047878 10 1 0 -0.742265 0.000000 3.349208 11 1 0 2.196388 0.000000 5.303324 12 1 0 4.460714 0.000000 4.179186 13 6 0 4.949304 0.000000 1.552885 14 8 0 6.007304 0.000000 2.137982 15 1 0 4.918831 0.000000 0.442155 16 1 0 2.553433 0.000000 0.345258 17 1 0 -1.040915 0.000000 -0.291804 18 1 0 0.501764 0.895479 -0.381011 19 1 0 0.501764 -0.895479 -0.381011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413448 0.000000 3 C 2.373805 1.367364 0.000000 4 C 2.839627 2.456100 1.383471 0.000000 5 C 4.239437 3.703310 2.406225 1.402169 0.000000 6 C 5.040439 4.149345 2.788681 2.426151 1.393461 7 C 4.797261 3.616635 2.427698 2.801036 2.411381 8 C 3.624373 2.322876 1.408998 2.417921 2.777401 9 O 4.038073 2.625116 2.385131 3.644663 4.126785 10 H 3.421498 2.067136 2.362944 3.739930 4.516537 11 H 5.728313 4.452998 3.398903 3.884964 3.407128 12 H 6.101276 5.234347 3.873298 3.398232 2.135980 13 C 5.178654 4.940757 3.753442 2.486127 1.475874 14 O 6.367559 6.039437 4.779915 3.611502 2.379719 15 H 4.932078 5.005816 4.023664 2.643136 2.190056 16 H 2.569654 2.762491 2.155419 1.085990 2.154210 17 H 1.089372 2.012102 3.257438 3.906100 5.298504 18 H 1.096007 2.073934 2.686308 2.816559 4.159688 19 H 1.096007 2.073934 2.686308 2.816559 4.159688 6 7 8 9 10 6 C 0.000000 7 C 1.388760 0.000000 8 C 2.402920 1.390239 0.000000 9 O 3.636060 2.373136 1.349395 0.000000 10 H 4.291304 3.164966 1.888424 0.971558 0.000000 11 H 2.168368 1.084423 2.130153 2.588384 3.529058 12 H 1.085025 2.161716 3.396180 4.529764 5.268762 13 C 2.486610 3.762382 4.253275 5.602657 5.968311 14 O 2.867951 4.254269 5.038202 6.367626 6.857387 15 H 3.447537 4.600221 4.828153 6.153147 6.363880 16 H 3.403946 3.886859 3.411434 4.536170 4.459299 17 H 6.013784 5.616838 4.334112 4.447591 3.653240 18 H 5.090341 5.023740 3.987830 4.554185 4.032868 19 H 5.090341 5.023740 3.987830 4.554185 4.032868 11 12 13 14 15 11 H 0.000000 12 H 2.528015 0.000000 13 C 4.652347 2.671362 0.000000 14 O 4.954036 2.560948 1.209009 0.000000 15 H 5.571594 3.765006 1.111148 2.015093 0.000000 16 H 4.970905 4.282140 2.683013 3.891411 2.367382 17 H 6.464177 7.089264 6.267822 7.455284 6.004771 18 H 5.998774 6.104962 4.931779 6.120309 4.581481 19 H 5.998774 6.104962 4.931779 6.120309 4.581481 16 17 18 19 16 H 0.000000 17 H 3.650368 0.000000 18 H 2.353443 1.785973 0.000000 19 H 2.353443 1.785973 1.790958 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.761235 1.579914 0.000000 2 8 0 -2.356688 0.225597 0.000000 3 6 0 -1.012561 -0.025417 0.000000 4 6 0 0.000000 0.917299 0.000000 5 6 0 1.336858 0.494345 0.000000 6 6 0 1.646996 -0.864164 0.000000 7 6 0 0.631603 -1.811599 0.000000 8 6 0 -0.695795 -1.398346 0.000000 9 8 0 -1.687977 -2.312919 0.000000 10 1 0 -2.533284 -1.833982 0.000000 11 1 0 0.838391 -2.876123 0.000000 12 1 0 2.691790 -1.156887 0.000000 13 6 0 2.416807 1.500285 0.000000 14 8 0 3.597174 1.238679 0.000000 15 1 0 2.073102 2.556938 0.000000 16 1 0 -0.222943 1.980159 0.000000 17 1 0 -3.850588 1.573491 0.000000 18 1 0 -2.396289 2.095824 0.895479 19 1 0 -2.396289 2.095824 -0.895479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9067518 0.7765806 0.5537859 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4098326635 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.31D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002327 Ang= -0.27 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.095069735 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 6 0.000290508 0.000000000 0.001044478 2 8 0.000268247 0.000000000 -0.000345974 3 6 -0.000027652 0.000000000 -0.000539300 4 6 -0.000253454 0.000000000 -0.000026460 5 6 -0.000405338 0.000000000 -0.000031744 6 6 0.000136676 0.000000000 -0.000058650 7 6 0.000037162 0.000000000 0.000021999 8 6 -0.000496263 0.000000000 0.000295464 9 8 0.000138972 0.000000000 0.000425682 10 1 0.000055187 0.000000000 -0.000260772 11 1 0.000002132 0.000000000 0.000105774 12 1 0.000064198 0.000000000 0.000154707 13 6 -0.000314685 0.000000000 -0.000381438 14 8 0.000875860 0.000000000 0.000618928 15 1 -0.000318626 0.000000000 -0.000347745 16 1 -0.000184978 0.000000000 -0.000379529 17 1 -0.000084470 0.000000000 -0.000043196 18 1 0.000108262 0.000029524 -0.000126111 19 1 0.000108262 -0.000029524 -0.000126111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044478 RMS 0.000278424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239587 RMS 0.000279361 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.55D-05 DEPred=-6.73D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1506D-02 Trust test= 9.72D-01 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01109 0.01109 0.01319 0.01776 0.02017 Eigenvalues --- 0.02029 0.02066 0.02088 0.02111 0.02134 Eigenvalues --- 0.02151 0.02176 0.02183 0.02194 0.10165 Eigenvalues --- 0.10610 0.13891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.16422 0.21847 Eigenvalues --- 0.22387 0.23373 0.24355 0.24857 0.25000 Eigenvalues --- 0.25017 0.30884 0.31656 0.33439 0.34300 Eigenvalues --- 0.34501 0.34936 0.35208 0.35233 0.35555 Eigenvalues --- 0.39133 0.41433 0.42795 0.44995 0.45557 Eigenvalues --- 0.46556 0.48096 0.51636 0.52072 0.53270 Eigenvalues --- 0.93709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.97173687D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89610 0.10390 Iteration 1 RMS(Cart)= 0.00415064 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 4.20D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67103 -0.00071 0.00050 -0.00257 -0.00207 2.66896 R2 2.05861 0.00009 -0.00001 0.00025 0.00024 2.05885 R3 2.07115 0.00013 -0.00012 0.00057 0.00045 2.07160 R4 2.07115 0.00013 -0.00012 0.00057 0.00045 2.07160 R5 2.58394 -0.00082 0.00014 -0.00177 -0.00162 2.58232 R6 2.61438 -0.00040 -0.00025 -0.00029 -0.00054 2.61384 R7 2.66262 0.00042 -0.00033 0.00150 0.00118 2.66380 R8 2.64972 -0.00001 -0.00008 0.00011 0.00004 2.64975 R9 2.05222 0.00036 0.00003 0.00087 0.00089 2.05312 R10 2.63326 0.00026 0.00008 0.00034 0.00043 2.63369 R11 2.78900 0.00025 -0.00062 0.00189 0.00127 2.79027 R12 2.62438 0.00021 -0.00017 0.00076 0.00059 2.62496 R13 2.05040 0.00013 -0.00004 0.00043 0.00038 2.05078 R14 2.62717 0.00013 -0.00007 0.00040 0.00033 2.62750 R15 2.04926 0.00011 0.00001 0.00026 0.00026 2.04952 R16 2.54999 -0.00010 0.00040 -0.00098 -0.00059 2.54940 R17 1.83598 0.00016 0.00020 -0.00014 0.00006 1.83604 R18 2.28470 0.00107 0.00043 0.00015 0.00058 2.28528 R19 2.09977 0.00034 -0.00033 0.00161 0.00128 2.10104 A1 1.85517 0.00005 -0.00022 0.00084 0.00063 1.85580 A2 1.93448 0.00009 -0.00057 0.00158 0.00101 1.93549 A3 1.93448 0.00009 -0.00057 0.00158 0.00101 1.93549 A4 1.91320 -0.00002 0.00047 -0.00096 -0.00049 1.91271 A5 1.91320 -0.00002 0.00047 -0.00096 -0.00049 1.91271 A6 1.91251 -0.00018 0.00041 -0.00203 -0.00162 1.91089 A7 2.04569 -0.00124 -0.00125 -0.00193 -0.00317 2.04252 A8 2.20728 -0.00083 -0.00040 -0.00212 -0.00252 2.20475 A9 1.98217 0.00046 0.00023 0.00124 0.00147 1.98364 A10 2.09373 0.00036 0.00018 0.00088 0.00106 2.09479 A11 2.08549 -0.00013 -0.00025 -0.00011 -0.00037 2.08512 A12 2.11373 -0.00015 -0.00008 -0.00072 -0.00080 2.11293 A13 2.08397 0.00028 0.00033 0.00083 0.00116 2.08513 A14 2.10166 0.00006 0.00019 -0.00019 0.00000 2.10165 A15 2.08525 -0.00012 -0.00020 0.00001 -0.00019 2.08505 A16 2.09628 0.00006 0.00001 0.00019 0.00020 2.09648 A17 2.09714 0.00000 -0.00012 0.00033 0.00022 2.09736 A18 2.06841 0.00011 0.00010 0.00039 0.00049 2.06890 A19 2.11764 -0.00012 0.00001 -0.00072 -0.00071 2.11693 A20 2.08899 -0.00003 -0.00009 0.00018 0.00009 2.08908 A21 2.12972 0.00002 -0.00006 0.00014 0.00008 2.12980 A22 2.06447 0.00001 0.00015 -0.00032 -0.00017 2.06430 A23 2.09936 -0.00026 0.00010 -0.00109 -0.00099 2.09837 A24 2.08876 0.00019 0.00001 0.00061 0.00063 2.08939 A25 2.09506 0.00008 -0.00011 0.00048 0.00037 2.09543 A26 1.88139 -0.00041 -0.00073 -0.00082 -0.00156 1.87983 A27 2.17356 0.00001 -0.00037 0.00076 0.00039 2.17395 A28 2.00625 -0.00032 0.00069 -0.00317 -0.00248 2.00377 A29 2.10338 0.00031 -0.00032 0.00241 0.00209 2.10547 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06383 0.00005 0.00013 0.00021 0.00034 -1.06349 D3 1.06383 -0.00005 -0.00013 -0.00021 -0.00034 1.06349 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.014717 0.001800 NO RMS Displacement 0.004151 0.001200 NO Predicted change in Energy=-8.287505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011513 0.000000 0.011840 2 8 0 0.009778 0.000000 1.424190 3 6 0 1.226280 0.000000 2.046651 4 6 0 2.463290 0.000000 1.427771 5 6 0 3.626406 0.000000 2.210901 6 6 0 3.540434 0.000000 3.601934 7 6 0 2.298748 0.000000 4.224619 8 6 0 1.141606 0.000000 3.453726 9 8 0 -0.068151 0.000000 4.050818 10 1 0 -0.742778 0.000000 3.351626 11 1 0 2.196761 0.000000 5.304375 12 1 0 4.459997 0.000000 4.178235 13 6 0 4.946864 0.000000 1.550162 14 8 0 6.005996 0.000000 2.133848 15 1 0 4.912419 0.000000 0.438871 16 1 0 2.548214 0.000000 0.344633 17 1 0 -1.033657 0.000000 -0.295766 18 1 0 0.509552 0.895160 -0.378542 19 1 0 0.509552 -0.895160 -0.378542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412351 0.000000 3 C 2.369835 1.366505 0.000000 4 C 2.831267 2.453514 1.383186 0.000000 5 C 4.231232 3.701204 2.405739 1.402188 0.000000 6 C 5.034090 4.148265 2.788227 2.426360 1.393687 7 C 4.793637 3.616875 2.427701 2.801684 2.411998 8 C 3.622663 2.323801 1.409621 2.418955 2.778281 9 O 4.039763 2.627784 2.385841 3.645348 4.127353 10 H 3.423905 2.069143 2.362235 3.738996 4.515642 11 H 5.725926 4.454069 3.399205 3.885755 3.407853 12 H 6.094904 5.233470 3.873057 3.398807 2.136650 13 C 5.169538 4.938693 3.753564 2.486588 1.476545 14 O 6.358989 6.038066 4.780511 3.612383 2.380837 15 H 4.919475 5.000674 4.021514 2.641242 2.189502 16 H 2.558437 2.758459 2.155081 1.086463 2.155332 17 H 1.089496 2.011716 3.254878 3.898617 5.291462 18 H 1.096245 2.073868 2.682643 2.807342 4.149856 19 H 1.096245 2.073868 2.682643 2.807342 4.149856 6 7 8 9 10 6 C 0.000000 7 C 1.389071 0.000000 8 C 2.403402 1.390415 0.000000 9 O 3.636396 2.373271 1.349085 0.000000 10 H 4.290520 3.164333 1.887148 0.971592 0.000000 11 H 2.168815 1.084561 2.130317 2.588673 3.529039 12 H 1.085227 2.161746 3.396561 4.529940 5.268031 13 C 2.487532 3.763674 4.254826 5.603896 5.968024 14 O 2.869543 4.256173 5.040275 6.369461 6.857765 15 H 3.447798 4.600344 4.827875 6.152417 6.361242 16 H 3.405072 3.887998 3.412478 4.536647 4.457874 17 H 6.009523 5.615942 4.334796 4.452526 3.658972 18 H 5.082494 5.019126 3.985861 4.555687 4.035319 19 H 5.082494 5.019126 3.985861 4.555687 4.035319 11 12 13 14 15 11 H 0.000000 12 H 2.527929 0.000000 13 C 4.653728 2.672790 0.000000 14 O 4.956058 2.563129 1.209318 0.000000 15 H 5.572066 3.766633 1.111824 2.017141 0.000000 16 H 4.972178 4.283856 2.684553 3.893270 2.366083 17 H 6.465073 7.084978 6.258920 7.447129 5.991287 18 H 5.995292 6.096847 4.920462 6.109363 4.566696 19 H 5.995292 6.096847 4.920462 6.109363 4.566696 16 17 18 19 16 H 0.000000 17 H 3.638668 0.000000 18 H 2.341033 1.785961 0.000000 19 H 2.341033 1.785961 1.790321 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.750728 1.587122 0.000000 2 8 0 -2.355802 0.231110 0.000000 3 6 0 -1.013456 -0.024709 0.000000 4 6 0 0.000000 0.916626 0.000000 5 6 0 1.336224 0.491611 0.000000 6 6 0 1.644317 -0.867596 0.000000 7 6 0 0.627441 -1.813896 0.000000 8 6 0 -0.699613 -1.398948 0.000000 9 8 0 -1.693030 -2.311719 0.000000 10 1 0 -2.536850 -1.830096 0.000000 11 1 0 0.832756 -2.878846 0.000000 12 1 0 2.688708 -1.162494 0.000000 13 6 0 2.418017 1.496554 0.000000 14 8 0 3.598436 1.233759 0.000000 15 1 0 2.072904 2.553460 0.000000 16 1 0 -0.222641 1.980032 0.000000 17 1 0 -3.840223 1.588865 0.000000 18 1 0 -2.382348 2.101648 0.895160 19 1 0 -2.382348 2.101648 -0.895160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9047096 0.7774773 0.5540676 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4673863241 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.32D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001040 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -535.095073605 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 6 -0.000163264 0.000000000 0.000010250 2 8 -0.000132725 0.000000000 -0.000085455 3 6 0.000226173 0.000000000 0.000214629 4 6 0.000125865 0.000000000 -0.000088871 5 6 0.000050554 0.000000000 0.000109385 6 6 0.000054264 0.000000000 -0.000065836 7 6 0.000012068 0.000000000 -0.000115442 8 6 0.000250226 0.000000000 -0.000123966 9 8 -0.000088424 0.000000000 0.000179209 10 1 -0.000131831 0.000000000 -0.000124044 11 1 0.000039743 0.000000000 0.000013278 12 1 -0.000023565 0.000000000 0.000021001 13 6 -0.000423839 0.000000000 -0.000216642 14 8 0.000234149 0.000000000 0.000138413 15 1 0.000009220 0.000000000 0.000046373 16 1 -0.000009970 0.000000000 0.000069007 17 1 -0.000026944 0.000000000 -0.000018831 18 1 -0.000000850 0.000003626 0.000018772 19 1 -0.000000850 -0.000003626 0.000018772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423839 RMS 0.000108483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306346 RMS 0.000081108 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.87D-06 DEPred=-8.29D-06 R= 4.67D-01 Trust test= 4.67D-01 RLast= 7.60D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01109 0.01109 0.01319 0.01776 0.02017 Eigenvalues --- 0.02029 0.02066 0.02088 0.02111 0.02134 Eigenvalues --- 0.02151 0.02176 0.02183 0.02194 0.10103 Eigenvalues --- 0.10601 0.13811 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16200 0.16290 0.22074 Eigenvalues --- 0.22383 0.23545 0.24192 0.24857 0.24996 Eigenvalues --- 0.25152 0.30662 0.33033 0.34209 0.34300 Eigenvalues --- 0.34847 0.35088 0.35204 0.35217 0.36426 Eigenvalues --- 0.39328 0.41431 0.42771 0.45553 0.46035 Eigenvalues --- 0.46560 0.49400 0.51573 0.52036 0.56852 Eigenvalues --- 0.90823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.87224349D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83303 0.14773 0.01923 Iteration 1 RMS(Cart)= 0.00085302 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66896 0.00001 0.00044 -0.00038 0.00006 2.66902 R2 2.05885 0.00002 -0.00004 0.00011 0.00006 2.05891 R3 2.07160 0.00000 -0.00010 0.00010 0.00000 2.07160 R4 2.07160 0.00000 -0.00010 0.00010 0.00000 2.07160 R5 2.58232 0.00030 0.00030 0.00017 0.00047 2.58279 R6 2.61384 0.00004 0.00004 -0.00002 0.00002 2.61386 R7 2.66380 -0.00014 -0.00026 -0.00003 -0.00028 2.66351 R8 2.64975 -0.00003 -0.00002 -0.00003 -0.00005 2.64970 R9 2.05312 -0.00007 -0.00014 0.00001 -0.00013 2.05299 R10 2.63369 -0.00009 -0.00006 -0.00007 -0.00012 2.63357 R11 2.79027 -0.00016 -0.00033 -0.00013 -0.00045 2.78981 R12 2.62496 -0.00007 -0.00013 0.00000 -0.00013 2.62483 R13 2.05078 -0.00001 -0.00007 0.00005 -0.00002 2.05076 R14 2.62750 -0.00004 -0.00007 -0.00001 -0.00008 2.62743 R15 2.04952 0.00001 -0.00004 0.00008 0.00004 2.04956 R16 2.54940 0.00023 0.00017 0.00025 0.00042 2.54982 R17 1.83604 0.00019 0.00003 0.00033 0.00036 1.83640 R18 2.28528 0.00028 -0.00002 0.00039 0.00037 2.28565 R19 2.10104 -0.00006 -0.00027 0.00010 -0.00018 2.10087 A1 1.85580 0.00005 -0.00014 0.00043 0.00029 1.85609 A2 1.93549 -0.00003 -0.00027 0.00004 -0.00024 1.93526 A3 1.93549 -0.00003 -0.00027 0.00004 -0.00024 1.93526 A4 1.91271 0.00000 0.00017 -0.00006 0.00011 1.91282 A5 1.91271 0.00000 0.00017 -0.00006 0.00011 1.91282 A6 1.91089 0.00000 0.00035 -0.00036 -0.00002 1.91087 A7 2.04252 0.00031 0.00030 0.00036 0.00066 2.04317 A8 2.20475 0.00021 0.00035 0.00016 0.00051 2.20526 A9 1.98364 -0.00019 -0.00020 -0.00035 -0.00055 1.98309 A10 2.09479 -0.00001 -0.00014 0.00019 0.00004 2.09483 A11 2.08512 -0.00005 0.00001 -0.00022 -0.00020 2.08492 A12 2.11293 0.00003 0.00012 -0.00007 0.00005 2.11298 A13 2.08513 0.00002 -0.00013 0.00029 0.00016 2.08529 A14 2.10165 0.00005 0.00004 0.00020 0.00023 2.10189 A15 2.08505 -0.00007 0.00000 -0.00030 -0.00030 2.08475 A16 2.09648 0.00002 -0.00003 0.00010 0.00007 2.09655 A17 2.09736 -0.00004 -0.00006 -0.00012 -0.00018 2.09718 A18 2.06890 0.00007 -0.00006 0.00042 0.00036 2.06926 A19 2.11693 -0.00002 0.00012 -0.00030 -0.00018 2.11675 A20 2.08908 0.00002 -0.00003 0.00009 0.00005 2.08913 A21 2.12980 -0.00004 -0.00002 -0.00016 -0.00018 2.12962 A22 2.06430 0.00001 0.00006 0.00007 0.00013 2.06443 A23 2.09837 0.00002 0.00018 -0.00013 0.00005 2.09843 A24 2.08939 -0.00010 -0.00010 -0.00021 -0.00031 2.08908 A25 2.09543 0.00008 -0.00008 0.00034 0.00026 2.09568 A26 1.87983 0.00001 0.00012 -0.00029 -0.00016 1.87967 A27 2.17395 -0.00005 -0.00013 -0.00010 -0.00024 2.17371 A28 2.00377 0.00004 0.00054 -0.00032 0.00022 2.00399 A29 2.10547 0.00001 -0.00041 0.00042 0.00001 2.10548 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06349 0.00002 -0.00003 0.00021 0.00017 -1.06331 D3 1.06349 -0.00002 0.00003 -0.00021 -0.00017 1.06331 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002853 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-5.892468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010265 0.000000 0.011907 2 8 0 0.009993 0.000000 1.424289 3 6 0 1.226953 0.000000 2.046402 4 6 0 2.464053 0.000000 1.427678 5 6 0 3.626884 0.000000 2.211182 6 6 0 3.540776 0.000000 3.602142 7 6 0 2.298979 0.000000 4.224446 8 6 0 1.142045 0.000000 3.453313 9 8 0 -0.068201 0.000000 4.049920 10 1 0 -0.742507 0.000000 3.350156 11 1 0 2.196883 0.000000 5.304212 12 1 0 4.460066 0.000000 4.178858 13 6 0 4.947150 0.000000 1.550594 14 8 0 6.006297 0.000000 2.134662 15 1 0 4.912993 0.000000 0.439387 16 1 0 2.549164 0.000000 0.344624 17 1 0 -1.035167 0.000000 -0.294928 18 1 0 0.508100 0.895154 -0.378747 19 1 0 0.508100 -0.895154 -0.378747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.370548 1.366754 0.000000 4 C 2.832928 2.454062 1.383198 0.000000 5 C 4.232818 3.701500 2.405582 1.402161 0.000000 6 C 5.035306 4.148431 2.788209 2.426444 1.393623 7 C 4.794132 3.616675 2.427574 2.801635 2.411756 8 C 3.622734 2.323463 1.409471 2.418864 2.778006 9 O 4.038776 2.626795 2.385688 3.645334 4.127301 10 H 3.422071 2.067660 2.361895 3.738709 4.515401 11 H 5.726237 4.453795 3.399131 3.885730 3.407600 12 H 6.096246 5.233623 3.873034 3.398980 2.136807 13 C 5.171112 4.938773 3.753091 2.486138 1.476306 14 O 6.360699 6.038236 4.780159 3.612107 2.380642 15 H 4.921330 5.000945 4.021118 2.640839 2.189368 16 H 2.560607 2.759179 2.155062 1.086393 2.155346 17 H 1.089530 2.011981 3.255612 3.900245 5.292949 18 H 1.096244 2.073729 2.683169 2.808954 4.151608 19 H 1.096244 2.073729 2.683169 2.808954 4.151608 6 7 8 9 10 6 C 0.000000 7 C 1.389001 0.000000 8 C 2.403344 1.390375 0.000000 9 O 3.636650 2.373605 1.349309 0.000000 10 H 4.290689 3.164652 1.887374 0.971782 0.000000 11 H 2.168661 1.084582 2.130378 2.589180 3.529639 12 H 1.085216 2.161568 3.396421 4.530102 5.268161 13 C 2.487316 3.763283 4.254311 5.603604 5.967464 14 O 2.869197 4.255749 5.039820 6.369280 6.857389 15 H 3.447608 4.599972 4.827401 6.152093 6.360602 16 H 3.405102 3.887880 3.412320 4.536498 4.457389 17 H 6.010525 5.616162 4.334693 4.451149 3.656814 18 H 5.083887 5.019754 3.985960 4.554834 4.033613 19 H 5.083887 5.019754 3.985960 4.554834 4.033613 11 12 13 14 15 11 H 0.000000 12 H 2.527532 0.000000 13 C 4.653345 2.673018 0.000000 14 O 4.955571 2.563117 1.209515 0.000000 15 H 5.571694 3.766801 1.111731 2.017243 0.000000 16 H 4.972083 4.284028 2.684157 3.893071 2.365728 17 H 6.465023 7.086067 6.260516 7.448833 5.993315 18 H 5.995774 6.098451 4.922278 6.111358 4.568778 19 H 5.995774 6.098451 4.922278 6.111358 4.568778 16 17 18 19 16 H 0.000000 17 H 3.640941 0.000000 18 H 2.343184 1.786057 0.000000 19 H 2.343184 1.786057 1.790309 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.753013 1.585022 0.000000 2 8 0 -2.355864 0.229627 0.000000 3 6 0 -1.013024 -0.024928 0.000000 4 6 0 0.000000 0.916889 0.000000 5 6 0 1.336310 0.492233 0.000000 6 6 0 1.645064 -0.866758 0.000000 7 6 0 0.628539 -1.813331 0.000000 8 6 0 -0.698630 -1.398887 0.000000 9 8 0 -1.692108 -2.311924 0.000000 10 1 0 -2.536068 -1.830166 0.000000 11 1 0 0.834388 -2.878199 0.000000 12 1 0 2.689486 -1.161507 0.000000 13 6 0 2.417360 1.497623 0.000000 14 8 0 3.598057 1.235171 0.000000 15 1 0 2.071916 2.554323 0.000000 16 1 0 -0.223073 1.980133 0.000000 17 1 0 -3.842543 1.585301 0.000000 18 1 0 -2.385212 2.099971 0.895154 19 1 0 -2.385212 2.099971 -0.895154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053879 0.7773032 0.5540366 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4608879298 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.32D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000266 Ang= -0.03 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") 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -535.095074927 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 6 -0.000011688 0.000000000 0.000062648 2 8 -0.000041258 0.000000000 -0.000044526 3 6 0.000050025 0.000000000 0.000034259 4 6 -0.000005680 0.000000000 -0.000041636 5 6 0.000024944 0.000000000 0.000032935 6 6 0.000030066 0.000000000 -0.000034315 7 6 -0.000025924 0.000000000 -0.000006040 8 6 0.000018662 0.000000000 0.000013197 9 8 -0.000000987 0.000000000 0.000038569 10 1 0.000003806 0.000000000 -0.000000520 11 1 0.000024441 0.000000000 -0.000000574 12 1 -0.000004825 0.000000000 -0.000008177 13 6 -0.000034523 0.000000000 -0.000025440 14 8 -0.000003222 0.000000000 -0.000037446 15 1 0.000013553 0.000000000 0.000008048 16 1 -0.000013620 0.000000000 0.000007750 17 1 -0.000005427 0.000000000 0.000015612 18 1 -0.000009172 0.000003219 -0.000007173 19 1 -0.000009172 -0.000003219 -0.000007173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062648 RMS 0.000020821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040446 RMS 0.000010423 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-5.89D-07 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-03 DXNew= 5.0454D-01 5.2745D-03 Trust test= 2.24D+00 RLast= 1.76D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.01109 0.01109 0.01319 0.01776 0.02017 Eigenvalues --- 0.02029 0.02066 0.02088 0.02111 0.02134 Eigenvalues --- 0.02151 0.02176 0.02183 0.02194 0.10183 Eigenvalues --- 0.10600 0.13884 0.15331 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16212 0.16524 0.22171 Eigenvalues --- 0.22394 0.23200 0.24100 0.24802 0.24900 Eigenvalues --- 0.25499 0.30895 0.32948 0.34300 0.34301 Eigenvalues --- 0.34833 0.35141 0.35211 0.35326 0.36367 Eigenvalues --- 0.39742 0.41363 0.42756 0.45545 0.46355 Eigenvalues --- 0.46448 0.49138 0.51517 0.52083 0.55414 Eigenvalues --- 0.92395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.72388947D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02887 -0.02687 -0.00262 0.00062 Iteration 1 RMS(Cart)= 0.00005806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66902 -0.00003 0.00000 -0.00007 -0.00007 2.66894 R2 2.05891 -0.00001 0.00000 -0.00002 -0.00001 2.05890 R3 2.07160 0.00001 0.00000 0.00003 0.00003 2.07163 R4 2.07160 0.00001 0.00000 0.00003 0.00003 2.07163 R5 2.58279 0.00004 0.00001 0.00008 0.00009 2.58289 R6 2.61386 0.00000 0.00000 0.00001 0.00000 2.61387 R7 2.66351 0.00001 -0.00001 0.00003 0.00002 2.66354 R8 2.64970 0.00001 0.00000 0.00003 0.00002 2.64973 R9 2.05299 -0.00001 0.00000 -0.00003 -0.00003 2.05295 R10 2.63357 -0.00001 0.00000 -0.00003 -0.00004 2.63353 R11 2.78981 -0.00001 -0.00001 -0.00002 -0.00004 2.78978 R12 2.62483 0.00002 0.00000 0.00004 0.00003 2.62486 R13 2.05076 -0.00001 0.00000 -0.00003 -0.00003 2.05073 R14 2.62743 -0.00002 0.00000 -0.00004 -0.00004 2.62739 R15 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R16 2.54982 0.00002 0.00001 0.00003 0.00005 2.54987 R17 1.83640 0.00001 0.00001 0.00002 0.00003 1.83644 R18 2.28565 -0.00001 0.00001 -0.00001 0.00000 2.28565 R19 2.10087 -0.00002 0.00000 -0.00007 -0.00007 2.10080 A1 1.85609 -0.00001 0.00001 -0.00004 -0.00004 1.85605 A2 1.93526 0.00002 -0.00001 0.00011 0.00010 1.93536 A3 1.93526 0.00002 -0.00001 0.00011 0.00010 1.93536 A4 1.91282 -0.00001 0.00000 -0.00006 -0.00005 1.91276 A5 1.91282 -0.00001 0.00000 -0.00006 -0.00005 1.91276 A6 1.91087 -0.00001 0.00000 -0.00007 -0.00007 1.91080 A7 2.04317 0.00000 0.00001 0.00003 0.00004 2.04321 A8 2.20526 -0.00002 0.00001 -0.00007 -0.00006 2.20520 A9 1.98309 0.00000 -0.00001 0.00001 0.00000 1.98309 A10 2.09483 0.00001 0.00000 0.00006 0.00006 2.09490 A11 2.08492 -0.00001 -0.00001 -0.00003 -0.00004 2.08487 A12 2.11298 0.00000 0.00000 -0.00002 -0.00002 2.11296 A13 2.08529 0.00001 0.00001 0.00005 0.00006 2.08535 A14 2.10189 0.00000 0.00001 -0.00001 0.00000 2.10188 A15 2.08475 -0.00002 -0.00001 -0.00006 -0.00007 2.08468 A16 2.09655 0.00002 0.00000 0.00008 0.00008 2.09663 A17 2.09718 0.00001 -0.00001 0.00002 0.00002 2.09719 A18 2.06926 0.00001 0.00001 0.00006 0.00007 2.06933 A19 2.11675 -0.00001 -0.00001 -0.00008 -0.00009 2.11666 A20 2.08913 0.00000 0.00000 0.00002 0.00002 2.08915 A21 2.12962 -0.00001 -0.00001 -0.00007 -0.00007 2.12955 A22 2.06443 0.00001 0.00000 0.00005 0.00006 2.06449 A23 2.09843 -0.00001 0.00000 -0.00005 -0.00005 2.09837 A24 2.08908 0.00001 -0.00001 0.00004 0.00003 2.08911 A25 2.09568 0.00000 0.00001 0.00001 0.00002 2.09570 A26 1.87967 -0.00001 -0.00001 -0.00009 -0.00010 1.87957 A27 2.17371 0.00001 -0.00001 0.00004 0.00003 2.17375 A28 2.00399 0.00002 0.00001 0.00011 0.00011 2.00411 A29 2.10548 -0.00003 0.00000 -0.00015 -0.00015 2.10533 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06331 0.00000 0.00001 -0.00003 -0.00003 -1.06334 D3 1.06331 0.00000 -0.00001 0.00003 0.00003 1.06334 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.745035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4763 -DE/DX = 0.0 ! ! R12 R(6,7) 1.389 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0846 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3493 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9718 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2095 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1117 -DE/DX = 0.0 ! ! A1 A(2,1,17) 106.346 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.882 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.882 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5962 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5962 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.4847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0652 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.3523 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.6226 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0251 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4568 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.0648 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.4783 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4293 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.4475 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.1233 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1593 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.5597 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.281 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6984 -DE/DX = 0.0 ! ! A21 A(6,7,11) 122.0184 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.2832 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2311 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.6952 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0737 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.697 -DE/DX = 0.0 ! ! A27 A(5,13,14) 124.5445 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.8202 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.6352 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.9233 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.9233 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010265 0.000000 0.011907 2 8 0 0.009993 0.000000 1.424289 3 6 0 1.226953 0.000000 2.046402 4 6 0 2.464053 0.000000 1.427678 5 6 0 3.626884 0.000000 2.211182 6 6 0 3.540776 0.000000 3.602142 7 6 0 2.298979 0.000000 4.224446 8 6 0 1.142045 0.000000 3.453313 9 8 0 -0.068201 0.000000 4.049920 10 1 0 -0.742507 0.000000 3.350156 11 1 0 2.196883 0.000000 5.304212 12 1 0 4.460066 0.000000 4.178858 13 6 0 4.947150 0.000000 1.550594 14 8 0 6.006297 0.000000 2.134662 15 1 0 4.912993 0.000000 0.439387 16 1 0 2.549164 0.000000 0.344624 17 1 0 -1.035167 0.000000 -0.294928 18 1 0 0.508100 0.895154 -0.378747 19 1 0 0.508100 -0.895154 -0.378747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.370548 1.366754 0.000000 4 C 2.832928 2.454062 1.383198 0.000000 5 C 4.232818 3.701500 2.405582 1.402161 0.000000 6 C 5.035306 4.148431 2.788209 2.426444 1.393623 7 C 4.794132 3.616675 2.427574 2.801635 2.411756 8 C 3.622734 2.323463 1.409471 2.418864 2.778006 9 O 4.038776 2.626795 2.385688 3.645334 4.127301 10 H 3.422071 2.067660 2.361895 3.738709 4.515401 11 H 5.726237 4.453795 3.399131 3.885730 3.407600 12 H 6.096246 5.233623 3.873034 3.398980 2.136807 13 C 5.171112 4.938773 3.753091 2.486138 1.476306 14 O 6.360699 6.038236 4.780159 3.612107 2.380642 15 H 4.921330 5.000945 4.021118 2.640839 2.189368 16 H 2.560607 2.759179 2.155062 1.086393 2.155346 17 H 1.089530 2.011981 3.255612 3.900245 5.292949 18 H 1.096244 2.073729 2.683169 2.808954 4.151608 19 H 1.096244 2.073729 2.683169 2.808954 4.151608 6 7 8 9 10 6 C 0.000000 7 C 1.389001 0.000000 8 C 2.403344 1.390375 0.000000 9 O 3.636650 2.373605 1.349309 0.000000 10 H 4.290689 3.164652 1.887374 0.971782 0.000000 11 H 2.168661 1.084582 2.130378 2.589180 3.529639 12 H 1.085216 2.161568 3.396421 4.530102 5.268161 13 C 2.487316 3.763283 4.254311 5.603604 5.967464 14 O 2.869197 4.255749 5.039820 6.369280 6.857389 15 H 3.447608 4.599972 4.827401 6.152093 6.360602 16 H 3.405102 3.887880 3.412320 4.536498 4.457389 17 H 6.010525 5.616162 4.334693 4.451149 3.656814 18 H 5.083887 5.019754 3.985960 4.554834 4.033613 19 H 5.083887 5.019754 3.985960 4.554834 4.033613 11 12 13 14 15 11 H 0.000000 12 H 2.527532 0.000000 13 C 4.653345 2.673018 0.000000 14 O 4.955571 2.563117 1.209515 0.000000 15 H 5.571694 3.766801 1.111731 2.017243 0.000000 16 H 4.972083 4.284028 2.684157 3.893071 2.365728 17 H 6.465023 7.086067 6.260516 7.448833 5.993315 18 H 5.995774 6.098451 4.922278 6.111358 4.568778 19 H 5.995774 6.098451 4.922278 6.111358 4.568778 16 17 18 19 16 H 0.000000 17 H 3.640941 0.000000 18 H 2.343184 1.786057 0.000000 19 H 2.343184 1.786057 1.790309 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.753013 1.585022 0.000000 2 8 0 -2.355864 0.229627 0.000000 3 6 0 -1.013024 -0.024928 0.000000 4 6 0 0.000000 0.916889 0.000000 5 6 0 1.336310 0.492233 0.000000 6 6 0 1.645064 -0.866758 0.000000 7 6 0 0.628539 -1.813331 0.000000 8 6 0 -0.698630 -1.398887 0.000000 9 8 0 -1.692108 -2.311924 0.000000 10 1 0 -2.536068 -1.830166 0.000000 11 1 0 0.834388 -2.878199 0.000000 12 1 0 2.689486 -1.161507 0.000000 13 6 0 2.417360 1.497623 0.000000 14 8 0 3.598057 1.235171 0.000000 15 1 0 2.071916 2.554323 0.000000 16 1 0 -0.223073 1.980133 0.000000 17 1 0 -3.842543 1.585301 0.000000 18 1 0 -2.385212 2.099971 0.895154 19 1 0 -2.385212 2.099971 -0.895154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053879 0.7773032 0.5540366 ********************************************************************** 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") 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') 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Alpha occ. eigenvalues -- -19.69576 -19.67699 -19.63377 -10.63285 -10.62594 Alpha occ. eigenvalues -- -10.62364 -10.61943 -10.57161 -10.55984 -10.55819 Alpha occ. eigenvalues -- -10.55724 -1.22115 -1.18617 -1.16116 -0.96995 Alpha occ. eigenvalues -- -0.87053 -0.86307 -0.80971 -0.74088 -0.70586 Alpha occ. eigenvalues -- -0.66200 -0.64693 -0.59331 -0.58051 -0.57132 Alpha occ. eigenvalues -- -0.55747 -0.53027 -0.51336 -0.50300 -0.50221 Alpha occ. eigenvalues -- -0.47266 -0.46810 -0.46130 -0.43037 -0.42861 Alpha occ. eigenvalues -- -0.41668 -0.39480 -0.32265 -0.30845 -0.27185 Alpha virt. eigenvalues -- -0.01327 0.03238 0.10117 0.11288 0.12812 Alpha virt. eigenvalues -- 0.16193 0.16514 0.19062 0.19492 0.19944 Alpha virt. eigenvalues -- 0.22050 0.22934 0.23083 0.26312 0.28671 Alpha virt. eigenvalues -- 0.31748 0.34048 0.38815 0.39144 0.42731 Alpha virt. eigenvalues -- 0.44221 0.54544 0.54685 0.55278 0.56445 Alpha virt. eigenvalues -- 0.57621 0.57768 0.59289 0.61057 0.61469 Alpha virt. eigenvalues -- 0.63915 0.65152 0.66831 0.68155 0.68852 Alpha virt. eigenvalues -- 0.69014 0.70802 0.76321 0.76919 0.78384 Alpha virt. eigenvalues -- 0.80553 0.83321 0.86654 0.87618 0.88780 Alpha virt. eigenvalues -- 0.89627 0.91378 0.91385 0.93745 0.95808 Alpha virt. eigenvalues -- 0.97893 0.99141 1.01163 1.01201 1.01994 Alpha virt. eigenvalues -- 1.04592 1.05519 1.08114 1.11665 1.12394 Alpha virt. eigenvalues -- 1.13209 1.14800 1.16742 1.24100 1.26968 Alpha virt. eigenvalues -- 1.27635 1.30726 1.33109 1.36034 1.38457 Alpha virt. eigenvalues -- 1.39462 1.40045 1.44519 1.46604 1.47893 Alpha virt. eigenvalues -- 1.52572 1.53899 1.54490 1.60105 1.65659 Alpha virt. eigenvalues -- 1.70873 1.74800 1.77386 1.78961 1.80371 Alpha virt. eigenvalues -- 1.80789 1.82713 1.88575 1.90537 1.92369 Alpha virt. eigenvalues -- 1.92513 1.96973 1.99100 2.01382 2.02286 Alpha virt. eigenvalues -- 2.05784 2.09941 2.11505 2.12074 2.15533 Alpha virt. eigenvalues -- 2.16037 2.17293 2.26805 2.26878 2.30451 Alpha virt. eigenvalues -- 2.32438 2.33788 2.34353 2.37197 2.40954 Alpha virt. eigenvalues -- 2.45128 2.47406 2.47994 2.57113 2.62120 Alpha virt. eigenvalues -- 2.62521 2.63384 2.67659 2.71067 2.71811 Alpha virt. eigenvalues -- 2.74447 2.80967 2.85625 2.92421 2.96749 Alpha virt. eigenvalues -- 3.01932 3.05417 3.08457 3.26739 3.45518 Alpha virt. eigenvalues -- 3.93993 3.96513 4.11135 4.12196 4.19613 Alpha virt. eigenvalues -- 4.22990 4.29401 4.36336 4.43515 4.59328 Alpha virt. eigenvalues -- 4.97302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912795 0.227623 -0.047416 -0.004854 0.000179 0.000021 2 O 0.227623 8.324667 0.244960 -0.068252 0.003180 0.000204 3 C -0.047416 0.244960 4.751023 0.452404 -0.000823 -0.035404 4 C -0.004854 -0.068252 0.452404 5.212798 0.456603 -0.070300 5 C 0.000179 0.003180 -0.000823 0.456603 5.076447 0.527547 6 C 0.000021 0.000204 -0.035404 -0.070300 0.527547 4.967933 7 C -0.000149 0.003290 -0.053181 -0.041215 -0.033154 0.503149 8 C 0.004329 -0.057891 0.475186 -0.040776 -0.030789 -0.024690 9 O 0.000199 -0.011768 -0.070099 0.005900 -0.000144 0.003242 10 H -0.000977 0.024324 -0.012409 0.001381 -0.000085 -0.000133 11 H 0.000003 -0.000051 0.006496 0.000149 0.003228 -0.037123 12 H 0.000000 0.000002 0.000355 0.006105 -0.036262 0.361220 13 C -0.000009 -0.000033 0.003455 -0.025219 0.271519 -0.030592 14 O 0.000000 0.000000 -0.000072 0.003014 -0.086870 0.004310 15 H -0.000003 0.000003 0.000436 0.003206 -0.129953 0.007928 16 H 0.006013 -0.006121 -0.037388 0.352132 -0.034365 0.005082 17 H 0.391754 -0.031833 0.003103 0.000161 0.000005 0.000000 18 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 19 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 7 8 9 10 11 12 1 C -0.000149 0.004329 0.000199 -0.000977 0.000003 0.000000 2 O 0.003290 -0.057891 -0.011768 0.024324 -0.000051 0.000002 3 C -0.053181 0.475186 -0.070099 -0.012409 0.006496 0.000355 4 C -0.041215 -0.040776 0.005900 0.001381 0.000149 0.006105 5 C -0.033154 -0.030789 -0.000144 -0.000085 0.003228 -0.036262 6 C 0.503149 -0.024690 0.003242 -0.000133 -0.037123 0.361220 7 C 4.967889 0.568704 -0.058062 0.005129 0.358852 -0.034611 8 C 0.568704 4.549183 0.304295 -0.034319 -0.030716 0.003063 9 O -0.058062 0.304295 8.242226 0.252947 -0.001631 -0.000043 10 H 0.005129 -0.034319 0.252947 0.310976 -0.000262 0.000004 11 H 0.358852 -0.030716 -0.001631 -0.000262 0.518857 -0.003645 12 H -0.034611 0.003063 -0.000043 0.000004 -0.003645 0.501153 13 C 0.006156 0.000167 0.000000 0.000000 -0.000092 -0.007975 14 O 0.000896 -0.000017 0.000000 0.000000 0.000004 0.011363 15 H 0.000074 -0.000076 0.000000 0.000000 0.000003 0.000494 16 H 0.000451 0.001974 -0.000041 -0.000012 0.000014 -0.000129 17 H 0.000005 0.000025 0.000007 -0.000112 0.000000 0.000000 18 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 19 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000009 0.000000 -0.000003 0.006013 0.391754 0.376578 2 O -0.000033 0.000000 0.000003 -0.006121 -0.031833 -0.036967 3 C 0.003455 -0.000072 0.000436 -0.037388 0.003103 -0.004167 4 C -0.025219 0.003014 0.003206 0.352132 0.000161 0.004406 5 C 0.271519 -0.086870 -0.129953 -0.034365 0.000005 -0.000132 6 C -0.030592 0.004310 0.007928 0.005082 0.000000 -0.000005 7 C 0.006156 0.000896 0.000074 0.000451 0.000005 -0.000007 8 C 0.000167 -0.000017 -0.000076 0.001974 0.000025 -0.000194 9 O 0.000000 0.000000 0.000000 -0.000041 0.000007 -0.000017 10 H 0.000000 0.000000 0.000000 -0.000012 -0.000112 0.000082 11 H -0.000092 0.000004 0.000003 0.000014 0.000000 0.000000 12 H -0.007975 0.011363 0.000494 -0.000129 0.000000 0.000000 13 C 4.631505 0.562055 0.374842 -0.004630 0.000000 0.000000 14 O 0.562055 7.986937 -0.056671 0.000073 0.000000 0.000000 15 H 0.374842 -0.056671 0.674400 0.008420 0.000000 -0.000006 16 H -0.004630 0.000073 0.008420 0.534362 -0.000031 0.000929 17 H 0.000000 0.000000 0.000000 -0.000031 0.496451 -0.027421 18 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 0.558675 19 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 -0.044575 19 1 C 0.376578 2 O -0.036967 3 C -0.004167 4 C 0.004406 5 C -0.000132 6 C -0.000005 7 C -0.000007 8 C -0.000194 9 O -0.000017 10 H 0.000082 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.000929 17 H -0.027421 18 H -0.044575 19 H 0.558675 Mulliken charges: 1 1 C -0.242664 2 O -0.578371 3 C 0.327708 4 C -0.252051 5 C 0.014001 6 C -0.182386 7 C -0.194207 8 C 0.312734 9 O -0.666993 10 H 0.453385 11 H 0.185913 12 H 0.198906 13 C 0.218851 14 O -0.425023 15 H 0.116909 16 H 0.172338 17 H 0.195308 18 H 0.172821 19 H 0.172821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298286 2 O -0.578371 3 C 0.327708 4 C -0.079712 5 C 0.014001 6 C 0.016521 7 C -0.008295 8 C 0.312734 9 O -0.213608 13 C 0.335760 14 O -0.425023 Electronic spatial extent (au): = 1919.5913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5158 Y= 1.7293 Z= 0.0000 Tot= 4.8356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5234 YY= -59.2387 ZZ= -64.9081 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3000 YY= 4.9847 ZZ= -0.6847 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.1742 YYY= 14.3672 ZZZ= 0.0000 XYY= -4.2054 XXY= -15.3144 XXZ= 0.0000 XZZ= -2.6882 YZZ= 1.6549 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.9861 YYYY= -787.6675 ZZZZ= -67.9720 XXXY= -177.9178 XXXZ= 0.0000 YYYX= -115.7254 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -371.7097 XXZZ= -267.3339 YYZZ= -146.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3911 N-N= 5.834608879298D+02 E-N=-2.415325968801D+03 KE= 5.307226309185D+02 Symmetry A' KE= 5.095410182727D+02 Symmetry A" KE= 2.118161264582D+01 B after Tr= 0.003581 0.000000 0.001431 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,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,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 H,7,B10,6,A9,5,D8,0 H,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 H,4,B15,3,A14,8,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.41238228 B2=1.36675386 B3=1.38319765 B4=1.40216109 B5=1.39362322 B6=1.38900057 B7=1.409471 B8=1.34930912 B9=0.97178152 B10=1.08458209 B11=1.08521645 B12=1.47630568 B13=1.20951526 B14=1.11173122 B15=1.08639288 B16=1.0895296 B17=1.09624435 B18=1.09624435 A1=117.06519247 A2=126.35227452 A3=119.45683159 A4=120.42927598 A5=120.15928853 A6=120.02512299 A7=119.69523431 A8=107.69696936 A9=122.01839145 A10=121.28101672 A11=120.12325419 A12=124.54452356 A13=114.82023093 A14=121.06482297 A15=106.34597801 A16=110.88196553 A17=110.88196553 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=-60.92329672 D16=60.92329672 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C8H8O3\ZDANOVSKAIA\22-Jan-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Vanillin\\0,1\C,0. 0095218172,0.,0.0126167935\O,0.0092497527,0.,1.4249990447\C,1.22620974 71,0.,2.0471119695\C,2.4633097441,0.,1.4283880132\C,3.6261414845,0.,2. 2118917178\C,3.5400335531,0.,3.6028522174\C,2.2982362272,0.,4.22515598 75\C,1.1413022791,0.,3.4540232028\O,-0.0689436918,0.,4.0506301009\H,-0 .743250076,0.,3.3508656929\H,2.1961397844,0.,5.3049219937\H,4.45932314 76,0.,4.179568244\C,4.9464072315,0.,1.5513034861\O,6.0055537809,0.,2.1 353717695\H,4.912250509,0.,0.4400971088\H,2.5484210038,0.,0.3453341987 \H,-1.0359096445,0.,-0.2942183493\H,0.5073570136,0.8951544222,-0.37803 69625\H,0.5073570136,-0.8951544222,-0.3780369625\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-535.0950749\RMSD=6.451e-09\RMSF=2.082e-05\Dipole=- 1.5134213,0.,-1.1527774\Quadrupole=-6.3360997,-0.5090676,6.8451672,0., 3.8805645,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 10 minutes 18.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 08:07:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.chk" -------- Vanillin -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0102646318,0.,0.0119068687 O,0,0.0099925673,0.,1.4242891198 C,0,1.2269525617,0.,2.0464020447 C,0,2.4640525587,0.,1.4276780884 C,0,3.6268842992,0.,2.2111817929 C,0,3.5407763677,0.,3.6021422926 C,0,2.2989790418,0.,4.2244460626 C,0,1.1420450937,0.,3.4533132779 O,0,-0.0682008772,0.,4.0499201761 H,0,-0.7425072613,0.,3.3501557681 H,0,2.196882599,0.,5.3042120689 H,0,4.4600659622,0.,4.1788583191 C,0,4.9471500461,0.,1.5505935613 O,0,6.0062965955,0.,2.1346618446 H,0,4.9129933236,0.,0.439387184 H,0,2.5491638184,0.,0.3446242739 H,0,-1.0351668299,0.,-0.2949282741 H,0,0.5080998282,0.8951544222,-0.3787468873 H,0,0.5080998282,-0.8951544222,-0.3787468873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3668 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3832 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4095 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4022 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4763 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.389 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3493 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9718 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2095 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1117 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 106.346 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.882 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.882 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.5962 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.5962 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.4847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0652 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.3523 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.6226 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.0251 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4568 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 121.0648 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 119.4783 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.4293 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.4475 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 120.1233 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.1593 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 118.5597 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.281 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.6984 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 122.0184 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.2832 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.2311 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.6952 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0737 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.697 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 124.5445 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 114.8202 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.6352 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -60.9233 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.9233 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010265 0.000000 0.011907 2 8 0 0.009993 0.000000 1.424289 3 6 0 1.226953 0.000000 2.046402 4 6 0 2.464053 0.000000 1.427678 5 6 0 3.626884 0.000000 2.211182 6 6 0 3.540776 0.000000 3.602142 7 6 0 2.298979 0.000000 4.224446 8 6 0 1.142045 0.000000 3.453313 9 8 0 -0.068201 0.000000 4.049920 10 1 0 -0.742507 0.000000 3.350156 11 1 0 2.196883 0.000000 5.304212 12 1 0 4.460066 0.000000 4.178858 13 6 0 4.947150 0.000000 1.550594 14 8 0 6.006297 0.000000 2.134662 15 1 0 4.912993 0.000000 0.439387 16 1 0 2.549164 0.000000 0.344624 17 1 0 -1.035167 0.000000 -0.294928 18 1 0 0.508100 0.895154 -0.378747 19 1 0 0.508100 -0.895154 -0.378747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.370548 1.366754 0.000000 4 C 2.832928 2.454062 1.383198 0.000000 5 C 4.232818 3.701500 2.405582 1.402161 0.000000 6 C 5.035306 4.148431 2.788209 2.426444 1.393623 7 C 4.794132 3.616675 2.427574 2.801635 2.411756 8 C 3.622734 2.323463 1.409471 2.418864 2.778006 9 O 4.038776 2.626795 2.385688 3.645334 4.127301 10 H 3.422071 2.067660 2.361895 3.738709 4.515401 11 H 5.726237 4.453795 3.399131 3.885730 3.407600 12 H 6.096246 5.233623 3.873034 3.398980 2.136807 13 C 5.171112 4.938773 3.753091 2.486138 1.476306 14 O 6.360699 6.038236 4.780159 3.612107 2.380642 15 H 4.921330 5.000945 4.021118 2.640839 2.189368 16 H 2.560607 2.759179 2.155062 1.086393 2.155346 17 H 1.089530 2.011981 3.255612 3.900245 5.292949 18 H 1.096244 2.073729 2.683169 2.808954 4.151608 19 H 1.096244 2.073729 2.683169 2.808954 4.151608 6 7 8 9 10 6 C 0.000000 7 C 1.389001 0.000000 8 C 2.403344 1.390375 0.000000 9 O 3.636650 2.373605 1.349309 0.000000 10 H 4.290689 3.164652 1.887374 0.971782 0.000000 11 H 2.168661 1.084582 2.130378 2.589180 3.529639 12 H 1.085216 2.161568 3.396421 4.530102 5.268161 13 C 2.487316 3.763283 4.254311 5.603604 5.967464 14 O 2.869197 4.255749 5.039820 6.369280 6.857389 15 H 3.447608 4.599972 4.827401 6.152093 6.360602 16 H 3.405102 3.887880 3.412320 4.536498 4.457389 17 H 6.010525 5.616162 4.334693 4.451149 3.656814 18 H 5.083887 5.019754 3.985960 4.554834 4.033613 19 H 5.083887 5.019754 3.985960 4.554834 4.033613 11 12 13 14 15 11 H 0.000000 12 H 2.527532 0.000000 13 C 4.653345 2.673018 0.000000 14 O 4.955571 2.563117 1.209515 0.000000 15 H 5.571694 3.766801 1.111731 2.017243 0.000000 16 H 4.972083 4.284028 2.684157 3.893071 2.365728 17 H 6.465023 7.086067 6.260516 7.448833 5.993315 18 H 5.995774 6.098451 4.922278 6.111358 4.568778 19 H 5.995774 6.098451 4.922278 6.111358 4.568778 16 17 18 19 16 H 0.000000 17 H 3.640941 0.000000 18 H 2.343184 1.786057 0.000000 19 H 2.343184 1.786057 1.790309 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 6 0 -2.753013 1.585022 0.000000 2 8 0 -2.355864 0.229627 0.000000 3 6 0 -1.013024 -0.024928 0.000000 4 6 0 0.000000 0.916889 0.000000 5 6 0 1.336310 0.492233 0.000000 6 6 0 1.645064 -0.866758 0.000000 7 6 0 0.628539 -1.813331 0.000000 8 6 0 -0.698630 -1.398887 0.000000 9 8 0 -1.692108 -2.311924 0.000000 10 1 0 -2.536068 -1.830166 0.000000 11 1 0 0.834388 -2.878199 0.000000 12 1 0 2.689486 -1.161507 0.000000 13 6 0 2.417360 1.497623 0.000000 14 8 0 3.598057 1.235171 0.000000 15 1 0 2.071916 2.554323 0.000000 16 1 0 -0.223073 1.980133 0.000000 17 1 0 -3.842543 1.585301 0.000000 18 1 0 -2.385212 2.099971 0.895154 19 1 0 -2.385212 2.099971 -0.895154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053879 0.7773032 0.5540366 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4608879298 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.32D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200909/Gau-32160.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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -535.095074927 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 9.89D-15 1.75D-09 XBig12= 9.62D+01 4.71D+00. AX will form 57 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 1 Test12= 9.89D-15 1.75D-09 XBig12= 1.19D+01 6.30D-01. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 2 Test12= 9.89D-15 1.75D-09 XBig12= 2.11D-01 8.16D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 3 Test12= 9.89D-15 1.75D-09 XBig12= 1.80D-03 5.09D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 9.89D-15 1.75D-09 XBig12= 9.67D-06 4.11D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 5 Test12= 9.89D-15 1.75D-09 XBig12= 2.85D-08 1.57D-05. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 37 vectors produced by pass 6 Test12= 9.89D-15 1.75D-09 XBig12= 6.52D-11 8.52D-07. 3 vectors produced by pass 7 Test12= 9.89D-15 1.75D-09 XBig12= 1.51D-13 3.83D-08. 1 vectors produced by pass 8 Test12= 9.89D-15 1.75D-09 XBig12= 4.46D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 57 vectors. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 91.03 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69576 -19.67699 -19.63377 -10.63285 -10.62594 Alpha occ. eigenvalues -- -10.62364 -10.61943 -10.57161 -10.55984 -10.55819 Alpha occ. eigenvalues -- -10.55724 -1.22115 -1.18617 -1.16116 -0.96995 Alpha occ. eigenvalues -- -0.87053 -0.86307 -0.80971 -0.74088 -0.70586 Alpha occ. eigenvalues -- -0.66200 -0.64693 -0.59331 -0.58051 -0.57132 Alpha occ. eigenvalues -- -0.55747 -0.53027 -0.51336 -0.50300 -0.50221 Alpha occ. eigenvalues -- -0.47266 -0.46810 -0.46130 -0.43037 -0.42861 Alpha occ. eigenvalues -- -0.41668 -0.39480 -0.32265 -0.30845 -0.27185 Alpha virt. eigenvalues -- -0.01327 0.03238 0.10117 0.11288 0.12812 Alpha virt. eigenvalues -- 0.16193 0.16514 0.19062 0.19492 0.19944 Alpha virt. eigenvalues -- 0.22050 0.22934 0.23083 0.26312 0.28671 Alpha virt. eigenvalues -- 0.31748 0.34048 0.38815 0.39144 0.42731 Alpha virt. eigenvalues -- 0.44221 0.54544 0.54685 0.55278 0.56445 Alpha virt. eigenvalues -- 0.57621 0.57768 0.59289 0.61057 0.61469 Alpha virt. eigenvalues -- 0.63915 0.65152 0.66831 0.68155 0.68852 Alpha virt. eigenvalues -- 0.69014 0.70802 0.76321 0.76919 0.78384 Alpha virt. eigenvalues -- 0.80553 0.83321 0.86654 0.87618 0.88780 Alpha virt. eigenvalues -- 0.89627 0.91378 0.91385 0.93745 0.95808 Alpha virt. eigenvalues -- 0.97893 0.99141 1.01163 1.01201 1.01994 Alpha virt. eigenvalues -- 1.04592 1.05519 1.08114 1.11665 1.12394 Alpha virt. eigenvalues -- 1.13209 1.14800 1.16742 1.24100 1.26968 Alpha virt. eigenvalues -- 1.27635 1.30726 1.33109 1.36034 1.38457 Alpha virt. eigenvalues -- 1.39462 1.40045 1.44519 1.46604 1.47893 Alpha virt. eigenvalues -- 1.52572 1.53899 1.54490 1.60105 1.65659 Alpha virt. eigenvalues -- 1.70873 1.74800 1.77386 1.78961 1.80371 Alpha virt. eigenvalues -- 1.80789 1.82713 1.88575 1.90537 1.92369 Alpha virt. eigenvalues -- 1.92513 1.96973 1.99100 2.01382 2.02286 Alpha virt. eigenvalues -- 2.05784 2.09941 2.11505 2.12074 2.15533 Alpha virt. eigenvalues -- 2.16037 2.17293 2.26805 2.26878 2.30451 Alpha virt. eigenvalues -- 2.32438 2.33788 2.34353 2.37197 2.40954 Alpha virt. eigenvalues -- 2.45128 2.47406 2.47994 2.57113 2.62120 Alpha virt. eigenvalues -- 2.62521 2.63384 2.67659 2.71067 2.71811 Alpha virt. eigenvalues -- 2.74447 2.80967 2.85625 2.92421 2.96749 Alpha virt. eigenvalues -- 3.01932 3.05417 3.08457 3.26739 3.45518 Alpha virt. eigenvalues -- 3.93993 3.96513 4.11135 4.12196 4.19613 Alpha virt. eigenvalues -- 4.22990 4.29401 4.36336 4.43515 4.59328 Alpha virt. eigenvalues -- 4.97302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912795 0.227623 -0.047416 -0.004854 0.000179 0.000021 2 O 0.227623 8.324667 0.244960 -0.068252 0.003180 0.000204 3 C -0.047416 0.244960 4.751024 0.452404 -0.000823 -0.035404 4 C -0.004854 -0.068252 0.452404 5.212798 0.456603 -0.070300 5 C 0.000179 0.003180 -0.000823 0.456603 5.076446 0.527547 6 C 0.000021 0.000204 -0.035404 -0.070300 0.527547 4.967934 7 C -0.000149 0.003290 -0.053181 -0.041215 -0.033154 0.503149 8 C 0.004329 -0.057891 0.475186 -0.040776 -0.030789 -0.024690 9 O 0.000199 -0.011768 -0.070099 0.005900 -0.000144 0.003242 10 H -0.000977 0.024324 -0.012409 0.001381 -0.000085 -0.000133 11 H 0.000003 -0.000051 0.006496 0.000149 0.003228 -0.037123 12 H 0.000000 0.000002 0.000355 0.006105 -0.036262 0.361220 13 C -0.000009 -0.000033 0.003455 -0.025219 0.271519 -0.030592 14 O 0.000000 0.000000 -0.000072 0.003014 -0.086870 0.004310 15 H -0.000003 0.000003 0.000436 0.003206 -0.129953 0.007928 16 H 0.006013 -0.006121 -0.037388 0.352132 -0.034365 0.005082 17 H 0.391754 -0.031833 0.003103 0.000161 0.000005 0.000000 18 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 19 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 7 8 9 10 11 12 1 C -0.000149 0.004329 0.000199 -0.000977 0.000003 0.000000 2 O 0.003290 -0.057891 -0.011768 0.024324 -0.000051 0.000002 3 C -0.053181 0.475186 -0.070099 -0.012409 0.006496 0.000355 4 C -0.041215 -0.040776 0.005900 0.001381 0.000149 0.006105 5 C -0.033154 -0.030789 -0.000144 -0.000085 0.003228 -0.036262 6 C 0.503149 -0.024690 0.003242 -0.000133 -0.037123 0.361220 7 C 4.967889 0.568704 -0.058062 0.005129 0.358852 -0.034611 8 C 0.568704 4.549182 0.304295 -0.034319 -0.030716 0.003063 9 O -0.058062 0.304295 8.242226 0.252947 -0.001631 -0.000043 10 H 0.005129 -0.034319 0.252947 0.310976 -0.000262 0.000004 11 H 0.358852 -0.030716 -0.001631 -0.000262 0.518857 -0.003645 12 H -0.034611 0.003063 -0.000043 0.000004 -0.003645 0.501153 13 C 0.006156 0.000167 0.000000 0.000000 -0.000092 -0.007975 14 O 0.000896 -0.000017 0.000000 0.000000 0.000004 0.011363 15 H 0.000074 -0.000076 0.000000 0.000000 0.000003 0.000494 16 H 0.000451 0.001974 -0.000041 -0.000012 0.000014 -0.000129 17 H 0.000005 0.000025 0.000007 -0.000112 0.000000 0.000000 18 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 19 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000009 0.000000 -0.000003 0.006013 0.391754 0.376578 2 O -0.000033 0.000000 0.000003 -0.006121 -0.031833 -0.036967 3 C 0.003455 -0.000072 0.000436 -0.037388 0.003103 -0.004167 4 C -0.025219 0.003014 0.003206 0.352132 0.000161 0.004406 5 C 0.271519 -0.086870 -0.129953 -0.034365 0.000005 -0.000132 6 C -0.030592 0.004310 0.007928 0.005082 0.000000 -0.000005 7 C 0.006156 0.000896 0.000074 0.000451 0.000005 -0.000007 8 C 0.000167 -0.000017 -0.000076 0.001974 0.000025 -0.000194 9 O 0.000000 0.000000 0.000000 -0.000041 0.000007 -0.000017 10 H 0.000000 0.000000 0.000000 -0.000012 -0.000112 0.000082 11 H -0.000092 0.000004 0.000003 0.000014 0.000000 0.000000 12 H -0.007975 0.011363 0.000494 -0.000129 0.000000 0.000000 13 C 4.631505 0.562055 0.374842 -0.004630 0.000000 0.000000 14 O 0.562055 7.986937 -0.056671 0.000073 0.000000 0.000000 15 H 0.374842 -0.056671 0.674400 0.008420 0.000000 -0.000006 16 H -0.004630 0.000073 0.008420 0.534362 -0.000031 0.000929 17 H 0.000000 0.000000 0.000000 -0.000031 0.496451 -0.027421 18 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 0.558675 19 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 -0.044575 19 1 C 0.376578 2 O -0.036967 3 C -0.004167 4 C 0.004406 5 C -0.000132 6 C -0.000005 7 C -0.000007 8 C -0.000194 9 O -0.000017 10 H 0.000082 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.000929 17 H -0.027421 18 H -0.044575 19 H 0.558675 Mulliken charges: 1 1 C -0.242664 2 O -0.578371 3 C 0.327708 4 C -0.252051 5 C 0.014001 6 C -0.182386 7 C -0.194208 8 C 0.312735 9 O -0.666993 10 H 0.453385 11 H 0.185913 12 H 0.198906 13 C 0.218851 14 O -0.425023 15 H 0.116909 16 H 0.172338 17 H 0.195308 18 H 0.172821 19 H 0.172821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298286 2 O -0.578371 3 C 0.327708 4 C -0.079712 5 C 0.014001 6 C 0.016520 7 C -0.008295 8 C 0.312735 9 O -0.213608 13 C 0.335759 14 O -0.425023 APT charges: 1 1 C 0.523900 2 O -0.884170 3 C 0.370728 4 C 0.019009 5 C -0.418206 6 C 0.045335 7 C -0.140860 8 C 0.602467 9 O -0.821850 10 H 0.363207 11 H 0.060696 12 H 0.079321 13 C 1.017108 14 O -0.753602 15 H -0.075355 16 H 0.061855 17 H 0.006072 18 H -0.027828 19 H -0.027828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.474316 2 O -0.884170 3 C 0.370728 4 C 0.080864 5 C -0.418206 6 C 0.124656 7 C -0.080164 8 C 0.602467 9 O -0.458643 13 C 0.941753 14 O -0.753602 Electronic spatial extent (au): = 1919.5913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5158 Y= 1.7293 Z= 0.0000 Tot= 4.8356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5234 YY= -59.2387 ZZ= -64.9081 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3000 YY= 4.9847 ZZ= -0.6847 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.1742 YYY= 14.3672 ZZZ= 0.0000 XYY= -4.2054 XXY= -15.3144 XXZ= 0.0000 XZZ= -2.6882 YZZ= 1.6549 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.9861 YYYY= -787.6675 ZZZZ= -67.9720 XXXY= -177.9177 XXXZ= 0.0000 YYYX= -115.7254 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -371.7097 XXZZ= -267.3339 YYZZ= -146.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3911 N-N= 5.834608879298D+02 E-N=-2.415325964331D+03 KE= 5.307226293832D+02 Symmetry A' KE= 5.095410171777D+02 Symmetry A" KE= 2.118161220558D+01 Exact polarizability: 128.125 7.256 105.230 0.000 0.000 39.723 Approx polarizability: 161.938 12.212 135.387 0.000 0.000 52.378 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0008 0.0012 8.9056 9.2618 12.2342 Low frequencies --- 70.8454 104.9607 166.6332 Diagonal vibrational polarizability: 17.9973063 15.8607643 47.6746543 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 -- 69.6446 104.9605 166.6189 Red. masses -- 3.1704 7.6778 3.5118 Frc consts -- 0.0091 0.0498 0.0574 IR Inten -- 2.2862 4.4381 5.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 0.02 2 8 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 0.20 3 6 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 -0.15 0.00 0.00 0.21 0.00 0.00 -0.09 5 6 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 -0.05 6 6 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 0.14 7 6 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.23 10 1 0.00 0.00 -0.01 0.00 0.00 -0.35 0.00 0.00 -0.25 11 1 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 0.17 12 1 0.00 0.00 0.17 0.00 0.00 0.31 0.00 0.00 0.24 13 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.20 14 8 0.00 0.00 0.05 0.00 0.00 -0.44 0.00 0.00 0.09 15 1 0.00 0.00 -0.16 0.00 0.00 0.27 0.00 0.00 -0.59 16 1 0.00 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 -0.18 17 1 0.00 0.00 0.41 0.00 0.00 -0.13 0.00 0.00 0.27 18 1 0.12 -0.29 0.39 -0.12 -0.14 0.15 0.20 0.19 -0.17 19 1 -0.12 0.29 0.39 0.12 0.14 0.15 -0.20 -0.19 -0.17 4 5 6 A' A" A' Frequencies -- 169.1989 236.6055 253.6391 Red. masses -- 4.9325 1.3849 4.6488 Frc consts -- 0.0832 0.0457 0.1762 IR Inten -- 3.7648 2.7834 2.4734 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.15 0.00 0.00 0.00 -0.01 0.23 0.15 0.00 2 8 0.03 0.07 0.00 0.00 0.00 0.03 -0.06 0.05 0.00 3 6 0.00 -0.07 0.00 0.00 0.00 -0.06 -0.08 -0.04 0.00 4 6 0.03 -0.12 0.00 0.00 0.00 -0.08 -0.12 0.02 0.00 5 6 0.02 -0.12 0.00 0.00 0.00 0.00 -0.12 0.10 0.00 6 6 0.00 -0.13 0.00 0.00 0.00 0.03 -0.02 0.13 0.00 7 6 -0.04 -0.10 0.00 0.00 0.00 0.00 0.05 0.08 0.00 8 6 -0.04 -0.08 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 9 8 -0.07 -0.06 0.00 0.00 0.00 0.02 0.17 -0.20 0.00 10 1 -0.06 -0.04 0.00 0.00 0.00 0.02 0.08 -0.37 0.00 11 1 -0.07 -0.11 0.00 0.00 0.00 0.03 0.12 0.09 0.00 12 1 -0.01 -0.18 0.00 0.00 0.00 0.09 0.00 0.22 0.00 13 6 -0.13 0.04 0.00 0.00 0.00 0.13 -0.06 0.01 0.00 14 8 -0.08 0.32 0.00 0.00 0.00 -0.06 -0.10 -0.21 0.00 15 1 -0.37 -0.03 0.00 0.00 0.00 0.41 0.12 0.07 0.00 16 1 0.08 -0.12 0.00 0.00 0.00 -0.12 -0.16 0.01 0.00 17 1 0.27 0.35 0.00 0.00 0.00 0.51 0.23 0.40 0.00 18 1 0.37 0.08 0.00 0.41 0.15 -0.26 0.35 0.06 0.00 19 1 0.37 0.08 0.00 -0.41 -0.15 -0.26 0.35 0.06 0.00 7 8 9 A" A' A" Frequencies -- 295.1407 357.4878 357.8410 Red. masses -- 1.9475 4.8112 4.4211 Frc consts -- 0.1000 0.3623 0.3335 IR Inten -- 1.4029 8.5465 0.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.25 0.17 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.13 -0.09 0.19 0.00 0.00 0.00 0.10 3 6 0.00 0.00 -0.06 -0.09 0.05 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 -0.16 0.05 -0.07 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 -0.11 0.08 -0.08 0.00 0.00 0.00 0.25 6 6 0.00 0.00 0.03 0.04 -0.09 0.00 0.00 0.00 0.25 7 6 0.00 0.00 0.07 -0.04 0.02 0.00 0.00 0.00 -0.26 8 6 0.00 0.00 -0.03 -0.04 0.03 0.00 0.00 0.00 -0.21 9 8 0.00 0.00 -0.03 0.18 -0.23 0.00 0.00 0.00 0.14 10 1 0.00 0.00 -0.02 0.04 -0.48 0.00 0.00 0.00 0.24 11 1 0.00 0.00 0.18 -0.15 -0.01 0.00 0.00 0.00 -0.37 12 1 0.00 0.00 0.15 0.02 -0.17 0.00 0.00 0.00 0.44 13 6 0.00 0.00 0.11 0.07 -0.04 0.00 0.00 0.00 -0.05 14 8 0.00 0.00 -0.03 0.10 0.08 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 0.46 -0.01 -0.07 0.00 0.00 0.00 -0.45 16 1 0.00 0.00 -0.15 0.10 -0.05 0.00 0.00 0.00 -0.12 17 1 0.00 0.00 -0.48 -0.26 0.00 0.00 0.00 0.00 -0.19 18 1 -0.39 -0.05 0.21 -0.34 0.23 0.00 -0.16 0.01 0.07 19 1 0.39 0.05 0.21 -0.34 0.23 0.00 0.16 -0.01 0.07 10 11 12 A' A" A" Frequencies -- 403.8372 465.7576 482.4789 Red. masses -- 7.5940 1.8571 1.4667 Frc consts -- 0.7297 0.2374 0.2012 IR Inten -- 1.6879 43.6212 80.7082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.07 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 3 6 0.06 0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.09 4 6 0.05 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 -0.08 5 6 -0.07 -0.19 0.00 0.00 0.00 0.03 0.00 0.00 0.02 6 6 0.14 -0.14 0.00 0.00 0.00 0.04 0.00 0.00 0.03 7 6 0.14 -0.08 0.00 0.00 0.00 -0.11 0.00 0.00 -0.05 8 6 0.19 0.13 0.00 0.00 0.00 0.14 0.00 0.00 0.10 9 8 0.20 0.19 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 10 1 0.20 0.19 0.00 0.00 0.00 -0.79 0.00 0.00 0.92 11 1 -0.05 -0.11 0.00 0.00 0.00 -0.38 0.00 0.00 -0.18 12 1 0.18 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 13 6 -0.32 -0.13 0.00 0.00 0.00 0.02 0.00 0.00 0.01 14 8 -0.33 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 -0.40 -0.16 0.00 0.00 0.00 0.04 0.00 0.00 0.02 16 1 0.22 0.05 0.00 0.00 0.00 -0.39 0.00 0.00 -0.28 17 1 -0.10 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 18 1 -0.18 0.11 0.00 -0.01 -0.04 0.02 0.00 -0.02 0.01 19 1 -0.18 0.11 0.00 0.01 0.04 0.02 0.00 0.02 0.01 13 14 15 A' A' A" Frequencies -- 522.0690 566.5587 595.0532 Red. masses -- 5.1390 5.6934 4.3156 Frc consts -- 0.8252 1.0767 0.9003 IR Inten -- 7.6771 19.1528 5.4763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 0.00 0.08 -0.14 0.00 0.00 0.00 0.01 2 8 0.27 0.19 0.00 0.23 -0.02 0.00 0.00 0.00 0.08 3 6 0.16 -0.12 0.00 0.15 0.15 0.00 0.00 0.00 -0.24 4 6 0.03 -0.03 0.00 0.06 0.26 0.00 0.00 0.00 -0.13 5 6 0.00 0.10 0.00 -0.05 0.01 0.00 0.00 0.00 0.35 6 6 -0.02 0.10 0.00 -0.27 -0.05 0.00 0.00 0.00 -0.22 7 6 0.06 -0.05 0.00 -0.24 -0.03 0.00 0.00 0.00 0.13 8 6 -0.01 -0.21 0.00 -0.09 0.10 0.00 0.00 0.00 0.16 9 8 -0.18 -0.12 0.00 0.13 -0.14 0.00 0.00 0.00 -0.05 10 1 -0.08 0.06 0.00 -0.02 -0.43 0.00 0.00 0.00 -0.10 11 1 0.31 -0.01 0.00 -0.34 -0.05 0.00 0.00 0.00 -0.03 12 1 -0.01 0.14 0.00 -0.30 -0.13 0.00 0.00 0.00 -0.71 13 6 -0.05 0.11 0.00 -0.04 -0.06 0.00 0.00 0.00 0.03 14 8 -0.10 -0.08 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 15 1 0.05 0.14 0.00 -0.10 -0.07 0.00 0.00 0.00 -0.34 16 1 -0.19 -0.08 0.00 0.10 0.26 0.00 0.00 0.00 -0.23 17 1 -0.11 -0.37 0.00 0.08 -0.29 0.00 0.00 0.00 -0.07 18 1 -0.34 0.24 0.01 0.01 -0.08 0.00 -0.05 0.03 0.02 19 1 -0.34 0.24 -0.01 0.01 -0.08 0.00 0.05 -0.03 0.02 16 17 18 A' A" A' Frequencies -- 652.8014 714.1148 795.2145 Red. masses -- 6.0736 5.6809 5.3430 Frc consts -- 1.5250 1.7069 1.9907 IR Inten -- 10.0473 0.0012 35.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 2 8 0.02 -0.05 0.00 0.00 0.00 -0.05 -0.11 -0.03 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.37 0.02 0.00 0.00 4 6 0.22 -0.15 0.00 0.00 0.00 -0.14 0.10 -0.02 0.00 5 6 0.21 -0.02 0.00 0.00 0.00 0.19 0.13 0.10 0.00 6 6 0.21 -0.01 0.00 0.00 0.00 -0.18 -0.14 -0.14 0.00 7 6 -0.12 0.34 0.00 0.00 0.00 0.15 -0.05 -0.29 0.00 8 6 -0.19 0.11 0.00 0.00 0.00 -0.41 0.05 -0.01 0.00 9 8 -0.08 -0.08 0.00 0.00 0.00 0.06 0.10 0.06 0.00 10 1 -0.15 -0.23 0.00 0.00 0.00 0.10 0.08 0.03 0.00 11 1 -0.26 0.31 0.00 0.00 0.00 0.54 -0.14 -0.31 0.00 12 1 0.11 -0.34 0.00 0.00 0.00 -0.10 -0.19 -0.31 0.00 13 6 -0.08 0.17 0.00 0.00 0.00 0.02 0.05 0.40 0.00 14 8 -0.16 -0.11 0.00 0.00 0.00 -0.01 -0.08 -0.10 0.00 15 1 -0.01 0.19 0.00 0.00 0.00 -0.13 0.30 0.48 0.00 16 1 0.32 -0.13 0.00 0.00 0.00 -0.50 0.05 -0.02 0.00 17 1 0.04 -0.07 0.00 0.00 0.00 -0.01 -0.03 0.19 0.00 18 1 0.06 -0.12 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 19 1 0.06 -0.12 0.00 -0.01 0.03 0.01 0.04 0.00 0.00 19 20 21 A' A" A" Frequencies -- 828.4175 866.3611 885.1763 Red. masses -- 5.1348 1.3488 1.3241 Frc consts -- 2.0762 0.5965 0.6113 IR Inten -- 27.6891 33.1315 21.4374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.05 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.11 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.15 5 6 0.04 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 6 6 0.17 -0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 6 0.14 -0.12 0.00 0.00 0.00 0.12 0.00 0.00 -0.01 8 6 0.00 -0.08 0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 9 8 -0.19 -0.18 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.15 -0.09 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 11 1 0.25 -0.10 0.00 0.00 0.00 -0.78 0.00 0.00 0.08 12 1 0.22 0.12 0.00 0.00 0.00 -0.58 0.00 0.00 -0.04 13 6 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 14 8 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.06 -0.02 0.00 0.00 0.00 0.13 0.00 0.00 0.15 16 1 0.42 0.43 0.00 0.00 0.00 -0.01 0.00 0.00 -0.97 17 1 -0.03 0.31 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 18 1 0.12 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 0.12 -0.07 0.01 0.00 0.00 0.00 0.01 0.01 0.01 22 23 24 A' A" A" Frequencies -- 966.7663 989.8858 1041.8944 Red. masses -- 3.6323 1.2936 1.7553 Frc consts -- 2.0002 0.7468 1.1227 IR Inten -- 6.3152 0.0013 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 6 -0.23 0.08 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 5 6 -0.12 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 6 6 0.25 -0.16 0.00 0.00 0.00 0.12 0.00 0.00 0.04 7 6 0.00 -0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 8 6 -0.02 0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.55 -0.17 0.00 0.00 0.00 0.58 0.00 0.00 0.09 12 1 0.29 -0.05 0.00 0.00 0.00 -0.77 0.00 0.00 -0.26 13 6 0.05 0.14 0.00 0.00 0.00 -0.04 0.00 0.00 0.23 14 8 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 15 1 0.25 0.21 0.00 0.00 0.00 0.20 0.00 0.00 -0.92 16 1 -0.35 0.05 0.00 0.00 0.00 0.07 0.00 0.00 -0.13 17 1 0.07 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1103.7164 1152.4591 1189.8361 Red. masses -- 3.1802 1.3384 1.2760 Frc consts -- 2.2826 1.0473 1.0643 IR Inten -- 20.2598 36.0556 1.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.21 0.00 -0.03 0.07 0.00 0.00 0.00 -0.14 2 8 0.02 -0.18 0.00 0.02 -0.07 0.00 0.00 0.00 0.06 3 6 0.15 -0.12 0.00 0.04 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.13 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.07 -0.08 0.00 0.02 0.06 0.00 0.00 0.00 0.00 7 6 -0.08 0.13 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 8 6 0.02 -0.08 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 9 8 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.13 0.21 0.00 -0.04 -0.07 0.00 0.00 0.00 0.01 11 1 -0.30 0.09 0.00 -0.60 -0.17 0.00 0.00 0.00 0.00 12 1 -0.07 -0.57 0.00 0.21 0.71 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.45 0.05 0.00 0.05 -0.05 0.00 0.00 0.00 0.02 17 1 -0.07 0.24 0.00 -0.03 0.11 0.00 0.00 0.00 0.28 18 1 -0.04 0.16 0.01 0.01 0.03 0.00 0.12 -0.63 0.18 19 1 -0.04 0.16 -0.01 0.01 0.03 0.00 -0.12 0.63 0.18 28 29 30 A' A' A' Frequencies -- 1213.1704 1231.6531 1255.8738 Red. masses -- 1.7936 1.7042 1.4919 Frc consts -- 1.5553 1.5232 1.3864 IR Inten -- 65.4411 80.7998 97.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.00 -0.12 -0.02 0.00 -0.07 0.04 0.00 2 8 0.02 -0.12 0.00 0.08 0.02 0.00 0.08 -0.06 0.00 3 6 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 4 6 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.01 -0.04 0.00 5 6 -0.11 -0.08 0.00 -0.12 -0.10 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.00 7 6 0.03 0.02 0.00 -0.02 0.06 0.00 0.04 -0.05 0.00 8 6 -0.01 0.05 0.00 0.03 -0.04 0.00 -0.07 0.10 0.00 9 8 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 10 1 -0.09 -0.14 0.00 0.15 0.26 0.00 -0.31 -0.52 0.00 11 1 0.33 0.09 0.00 0.05 0.08 0.00 0.49 0.04 0.00 12 1 -0.02 0.05 0.00 -0.02 0.02 0.00 0.03 0.02 0.00 13 6 0.02 0.06 0.00 0.02 0.07 0.00 0.00 0.00 0.00 14 8 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.18 0.12 0.00 0.21 0.13 0.00 0.00 0.00 0.00 16 1 0.56 0.10 0.00 0.47 0.08 0.00 -0.40 -0.13 0.00 17 1 0.06 -0.45 0.00 -0.12 0.53 0.00 -0.07 0.35 0.00 18 1 -0.23 0.22 0.06 0.29 -0.19 -0.07 0.14 -0.05 -0.04 19 1 -0.23 0.22 -0.06 0.29 -0.19 0.07 0.14 -0.05 0.04 31 32 33 A' A' A' Frequencies -- 1310.4872 1336.2400 1357.9214 Red. masses -- 3.7181 1.8036 3.9167 Frc consts -- 3.7621 1.8974 4.2552 IR Inten -- 104.0724 77.9172 326.1715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 -0.03 -0.02 0.00 0.03 -0.05 0.00 2 8 0.13 -0.10 0.00 0.00 0.03 0.00 -0.08 0.02 0.00 3 6 -0.18 0.20 0.00 0.00 -0.13 0.00 0.13 0.00 0.00 4 6 -0.10 -0.10 0.00 0.05 0.00 0.00 0.13 -0.06 0.00 5 6 0.12 0.08 0.00 -0.08 0.15 0.00 -0.15 -0.05 0.00 6 6 -0.03 0.12 0.00 0.01 0.00 0.00 -0.13 -0.10 0.00 7 6 0.04 -0.07 0.00 0.11 -0.01 0.00 0.16 0.10 0.00 8 6 0.18 0.08 0.00 -0.01 0.04 0.00 0.15 0.24 0.00 9 8 -0.09 -0.11 0.00 -0.02 0.04 0.00 -0.12 -0.14 0.00 10 1 0.13 0.29 0.00 -0.26 -0.42 0.00 0.11 0.30 0.00 11 1 -0.33 -0.15 0.00 -0.42 -0.13 0.00 -0.21 0.04 0.00 12 1 -0.24 -0.60 0.00 -0.13 -0.47 0.00 -0.14 -0.04 0.00 13 6 -0.01 -0.04 0.00 -0.02 -0.06 0.00 0.01 0.03 0.00 14 8 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 0.00 15 1 -0.22 -0.11 0.00 0.12 -0.02 0.00 0.22 0.09 0.00 16 1 0.11 -0.06 0.00 0.46 0.09 0.00 -0.65 -0.24 0.00 17 1 -0.02 -0.08 0.00 -0.03 0.13 0.00 0.03 0.12 0.00 18 1 0.11 -0.07 0.02 0.04 0.00 -0.03 -0.11 0.06 0.01 19 1 0.11 -0.07 -0.02 0.04 0.00 0.03 -0.11 0.06 -0.01 34 35 36 A' A' A' Frequencies -- 1433.3260 1451.1738 1499.5509 Red. masses -- 1.3674 2.5422 1.4778 Frc consts -- 1.6551 3.1542 1.9579 IR Inten -- 12.3210 50.8715 10.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.06 0.00 -0.05 0.08 0.00 2 8 0.00 -0.01 0.00 0.06 -0.02 0.00 -0.01 0.03 0.00 3 6 0.01 0.05 0.00 -0.14 -0.10 0.00 -0.03 -0.05 0.00 4 6 0.02 -0.03 0.00 0.09 0.04 0.00 0.01 0.05 0.00 5 6 0.00 0.05 0.00 -0.01 0.17 0.00 0.06 -0.08 0.00 6 6 0.04 0.01 0.00 -0.01 -0.16 0.00 -0.06 -0.01 0.00 7 6 -0.04 -0.04 0.00 0.05 -0.01 0.00 0.04 0.06 0.00 8 6 -0.04 -0.01 0.00 -0.14 0.09 0.00 0.07 -0.03 0.00 9 8 0.02 -0.01 0.00 0.03 -0.04 0.00 -0.02 0.02 0.00 10 1 0.10 0.16 0.00 0.37 0.61 0.00 -0.18 -0.28 0.00 11 1 0.09 -0.02 0.00 0.19 0.01 0.00 -0.15 0.03 0.00 12 1 0.02 -0.06 0.00 0.13 0.28 0.00 -0.04 0.12 0.00 13 6 -0.04 -0.10 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 14 8 -0.05 0.06 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 15 1 0.93 0.18 0.00 -0.22 -0.09 0.00 0.21 0.06 0.00 16 1 -0.07 -0.06 0.00 -0.02 0.03 0.00 -0.16 0.03 0.00 17 1 0.01 -0.05 0.00 -0.03 -0.21 0.00 -0.04 -0.54 0.00 18 1 0.00 -0.02 0.02 0.17 -0.18 0.04 0.32 -0.34 0.09 19 1 0.00 -0.02 -0.02 0.17 -0.18 -0.04 0.32 -0.34 -0.09 37 38 39 A' A" A' Frequencies -- 1523.2394 1523.9260 1540.7740 Red. masses -- 2.2558 1.0442 1.0917 Frc consts -- 3.0838 1.4287 1.5269 IR Inten -- 9.9268 7.9963 45.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 -0.06 0.05 0.03 0.00 2 8 0.06 -0.02 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 3 6 -0.15 -0.09 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 4 6 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 0.17 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 6 -0.09 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 6 0.04 0.06 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 6 0.07 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.06 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 11 1 -0.08 0.05 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 12 1 0.01 0.33 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 13 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.31 0.06 0.00 0.00 0.00 0.00 0.04 0.01 0.00 16 1 0.01 0.11 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 17 1 0.00 0.40 0.00 0.00 0.00 0.71 0.03 0.37 0.00 18 1 -0.10 0.43 -0.24 -0.46 0.16 0.07 -0.39 -0.36 0.38 19 1 -0.10 0.43 0.24 0.46 -0.16 0.07 -0.39 -0.36 -0.38 40 41 42 A' A' A' Frequencies -- 1595.4101 1690.4251 1709.2011 Red. masses -- 4.1057 6.6527 6.6366 Frc consts -- 6.1572 11.2006 11.4230 IR Inten -- 186.9343 165.2446 30.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 2 8 0.05 -0.05 0.00 0.02 0.02 0.00 -0.04 0.00 0.00 3 6 -0.16 0.15 0.00 -0.07 -0.31 0.00 0.27 0.05 0.00 4 6 0.19 0.03 0.00 0.07 0.15 0.00 -0.36 -0.06 0.00 5 6 -0.11 -0.12 0.00 0.04 -0.29 0.00 0.23 -0.08 0.00 6 6 -0.05 0.07 0.00 0.08 0.38 0.00 -0.13 -0.02 0.00 7 6 0.23 0.03 0.00 -0.04 -0.19 0.00 0.33 0.02 0.00 8 6 -0.21 -0.22 0.00 -0.13 0.28 0.00 -0.33 0.09 0.00 9 8 0.07 0.06 0.00 0.01 -0.04 0.00 0.04 -0.02 0.00 10 1 0.06 0.06 0.00 0.22 0.35 0.00 0.17 0.28 0.00 11 1 -0.51 -0.13 0.00 0.14 -0.19 0.00 -0.31 -0.12 0.00 12 1 -0.16 -0.25 0.00 -0.15 -0.43 0.00 -0.12 0.09 0.00 13 6 0.01 0.05 0.00 0.08 0.02 0.00 0.00 0.00 0.00 14 8 0.02 -0.01 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 15 1 0.00 0.05 0.00 0.06 0.02 0.00 0.12 0.03 0.00 16 1 -0.53 -0.12 0.00 -0.18 0.11 0.00 0.46 0.10 0.00 17 1 0.02 0.06 0.00 -0.02 0.05 0.00 -0.01 -0.09 0.00 18 1 -0.02 0.15 -0.07 0.01 -0.01 0.00 0.03 -0.06 0.03 19 1 -0.02 0.15 0.07 0.01 -0.01 0.00 0.03 -0.06 -0.03 43 44 45 A' A' A' Frequencies -- 1863.8304 2969.2775 3069.3631 Red. masses -- 10.6078 1.0843 1.0330 Frc consts -- 21.7113 5.6327 5.7338 IR Inten -- 281.3198 125.7895 36.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.03 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 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.72 -0.11 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 14 8 -0.47 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.28 -0.36 0.00 0.28 -0.96 0.00 0.00 0.01 0.00 16 1 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.22 0.30 0.55 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 0.30 -0.55 46 47 48 A" A' A' Frequencies -- 3141.4222 3196.5440 3227.6754 Red. masses -- 1.1073 1.1027 1.0902 Frc consts -- 6.4384 6.6387 6.6920 IR Inten -- 28.5011 15.7225 3.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.09 -0.02 0.00 0.00 0.00 0.00 2 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 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 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 -0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.01 -0.05 0.00 0.21 -0.97 0.00 17 1 0.00 0.00 0.02 0.94 0.01 0.00 -0.04 0.00 0.00 18 1 -0.25 -0.32 -0.57 0.07 0.10 0.20 -0.01 -0.01 -0.02 19 1 0.25 0.32 -0.57 0.07 0.10 -0.20 -0.01 -0.01 0.02 49 50 51 A' A' A' Frequencies -- 3241.1539 3259.7238 3762.8652 Red. masses -- 1.0903 1.0944 1.0648 Frc consts -- 6.7483 6.8513 8.8827 IR Inten -- 1.2662 0.7183 135.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 6 0.00 0.01 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 -0.03 0.01 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 7 6 0.02 -0.08 0.00 0.00 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.47 0.00 11 1 -0.19 0.92 0.00 0.06 -0.32 0.00 0.00 0.00 0.00 12 1 0.32 -0.10 0.00 0.90 -0.26 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 0.01 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 947.177852 2321.798244 3257.440534 X 0.968266 -0.249922 0.000000 Y 0.249922 0.968266 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) 0.09144 0.03730 0.02659 Rotational constants (GHZ): 1.90539 0.77730 0.55404 Zero-point vibrational energy 392601.0 (Joules/Mol) 93.83389 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.20 151.01 239.73 243.44 340.42 (Kelvin) 364.93 424.64 514.34 514.85 581.03 670.12 694.18 751.14 815.15 856.15 939.23 1027.45 1144.13 1191.91 1246.50 1273.57 1390.96 1424.22 1499.05 1588.00 1658.13 1711.91 1745.48 1772.07 1806.92 1885.50 1922.55 1953.74 2062.23 2087.91 2157.52 2191.60 2192.59 2216.83 2295.44 2432.14 2459.16 2681.63 4272.12 4416.12 4519.80 4599.11 4643.90 4663.29 4690.01 5413.92 Zero-point correction= 0.149534 (Hartree/Particle) Thermal correction to Energy= 0.159370 Thermal correction to Enthalpy= 0.160314 Thermal correction to Gibbs Free Energy= 0.114203 Sum of electronic and zero-point Energies= -534.945541 Sum of electronic and thermal Energies= -534.935705 Sum of electronic and thermal Enthalpies= -534.934761 Sum of electronic and thermal Free Energies= -534.980872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.006 36.884 97.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.350 Vibrational 98.229 30.922 25.731 Vibration 1 0.598 1.969 4.163 Vibration 2 0.605 1.945 3.360 Vibration 3 0.624 1.884 2.473 Vibration 4 0.625 1.880 2.444 Vibration 5 0.655 1.785 1.828 Vibration 6 0.665 1.757 1.705 Vibration 7 0.689 1.683 1.444 Vibration 8 0.733 1.560 1.133 Vibration 9 0.733 1.559 1.131 Vibration 10 0.769 1.462 0.949 Vibration 11 0.823 1.326 0.750 Vibration 12 0.839 1.289 0.703 Vibration 13 0.877 1.201 0.605 Vibration 14 0.922 1.104 0.511 Vibration 15 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.295396D-52 -52.529596 -120.953865 Total V=0 0.178256D+17 16.251043 37.419409 Vib (Bot) 0.418377D-66 -66.378432 -152.841988 Vib (Bot) 1 0.296151D+01 0.471513 1.085698 Vib (Bot) 2 0.195337D+01 0.290784 0.669554 Vib (Bot) 3 0.121082D+01 0.083081 0.191302 Vib (Bot) 4 0.119137D+01 0.076047 0.175104 Vib (Bot) 5 0.829999D+00 -0.080922 -0.186331 Vib (Bot) 6 0.768151D+00 -0.114553 -0.263768 Vib (Bot) 7 0.646111D+00 -0.189693 -0.436784 Vib (Bot) 8 0.513574D+00 -0.289397 -0.666361 Vib (Bot) 9 0.512947D+00 -0.289927 -0.667582 Vib (Bot) 10 0.440114D+00 -0.356435 -0.820722 Vib (Bot) 11 0.363442D+00 -0.439565 -1.012136 Vib (Bot) 12 0.345903D+00 -0.461046 -1.061598 Vib (Bot) 13 0.308594D+00 -0.510612 -1.175728 Vib (Bot) 14 0.272572D+00 -0.564518 -1.299851 Vib (Bot) 15 0.252211D+00 -0.598236 -1.377489 Vib (V=0) 0.252468D+03 2.402207 5.531286 Vib (V=0) 1 0.350342D+01 0.544492 1.253739 Vib (V=0) 2 0.251634D+01 0.400770 0.922806 Vib (V=0) 3 0.181000D+01 0.257678 0.593326 Vib (V=0) 4 0.179204D+01 0.253347 0.583354 Vib (V=0) 5 0.146897D+01 0.167012 0.384560 Vib (V=0) 6 0.141655D+01 0.151231 0.348221 Vib (V=0) 7 0.131698D+01 0.119580 0.275343 Vib (V=0) 8 0.121677D+01 0.085208 0.196199 Vib (V=0) 9 0.121632D+01 0.085048 0.195830 Vib (V=0) 10 0.116611D+01 0.066739 0.153672 Vib (V=0) 11 0.111813D+01 0.048494 0.111661 Vib (V=0) 12 0.110799D+01 0.044535 0.102545 Vib (V=0) 13 0.108756D+01 0.036454 0.083939 Vib (V=0) 14 0.106947D+01 0.029168 0.067163 Vib (V=0) 15 0.106001D+01 0.025310 0.058278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.958104D+06 5.981413 13.772712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011650 0.000000000 0.000062717 2 8 -0.000041237 0.000000000 -0.000044529 3 6 0.000049941 0.000000000 0.000034377 4 6 -0.000005574 0.000000000 -0.000041590 5 6 0.000024890 0.000000000 0.000032750 6 6 0.000030067 0.000000000 -0.000034267 7 6 -0.000025989 0.000000000 -0.000006042 8 6 0.000018549 0.000000000 0.000013108 9 8 -0.000000881 0.000000000 0.000038508 10 1 0.000003809 0.000000000 -0.000000501 11 1 0.000024462 0.000000000 -0.000000543 12 1 -0.000004784 0.000000000 -0.000008144 13 6 -0.000034604 0.000000000 -0.000025448 14 8 -0.000003149 0.000000000 -0.000037417 15 1 0.000013557 0.000000000 0.000008043 16 1 -0.000013619 0.000000000 0.000007757 17 1 -0.000005434 0.000000000 0.000015601 18 1 -0.000009177 0.000003212 -0.000007189 19 1 -0.000009177 -0.000003212 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062717 RMS 0.000020812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040399 RMS 0.000010416 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 --- 0.00279 0.00792 0.01101 0.01385 0.01515 Eigenvalues --- 0.01876 0.01931 0.02148 0.02381 0.02620 Eigenvalues --- 0.02707 0.02951 0.03167 0.07903 0.09068 Eigenvalues --- 0.09069 0.10708 0.11593 0.12123 0.13927 Eigenvalues --- 0.14088 0.17404 0.18493 0.18564 0.18935 Eigenvalues --- 0.19014 0.19233 0.20531 0.22800 0.23307 Eigenvalues --- 0.23474 0.30364 0.31627 0.33679 0.34146 Eigenvalues --- 0.34338 0.35212 0.35798 0.37043 0.37273 Eigenvalues --- 0.37605 0.40402 0.42743 0.43670 0.47238 Eigenvalues --- 0.49829 0.51281 0.51732 0.53289 0.57083 Eigenvalues --- 0.91767 Angle between quadratic step and forces= 26.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66902 -0.00003 0.00000 -0.00011 -0.00011 2.66890 R2 2.05891 -0.00001 0.00000 -0.00001 -0.00001 2.05890 R3 2.07160 0.00001 0.00000 0.00003 0.00003 2.07164 R4 2.07160 0.00001 0.00000 0.00003 0.00003 2.07164 R5 2.58279 0.00004 0.00000 0.00012 0.00012 2.58291 R6 2.61386 0.00000 0.00000 -0.00002 -0.00002 2.61385 R7 2.66351 0.00001 0.00000 0.00002 0.00002 2.66354 R8 2.64970 0.00001 0.00000 0.00005 0.00005 2.64975 R9 2.05299 -0.00001 0.00000 -0.00004 -0.00004 2.05295 R10 2.63357 -0.00001 0.00000 -0.00006 -0.00006 2.63351 R11 2.78981 -0.00001 0.00000 -0.00004 -0.00004 2.78978 R12 2.62483 0.00002 0.00000 0.00006 0.00006 2.62489 R13 2.05076 -0.00001 0.00000 -0.00003 -0.00003 2.05073 R14 2.62743 -0.00002 0.00000 -0.00005 -0.00005 2.62737 R15 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R16 2.54982 0.00002 0.00000 0.00004 0.00004 2.54986 R17 1.83640 0.00001 0.00000 0.00003 0.00003 1.83643 R18 2.28565 -0.00001 0.00000 0.00000 0.00000 2.28565 R19 2.10087 -0.00002 0.00000 -0.00007 -0.00007 2.10079 A1 1.85609 -0.00001 0.00000 -0.00001 -0.00001 1.85608 A2 1.93526 0.00002 0.00000 0.00011 0.00011 1.93537 A3 1.93526 0.00002 0.00000 0.00011 0.00011 1.93537 A4 1.91282 -0.00001 0.00000 -0.00007 -0.00007 1.91275 A5 1.91282 -0.00001 0.00000 -0.00007 -0.00007 1.91275 A6 1.91087 -0.00001 0.00000 -0.00009 -0.00009 1.91078 A7 2.04317 0.00000 0.00000 0.00003 0.00003 2.04320 A8 2.20526 -0.00002 0.00000 -0.00008 -0.00008 2.20518 A9 1.98309 0.00000 0.00000 -0.00001 -0.00001 1.98308 A10 2.09483 0.00001 0.00000 0.00010 0.00010 2.09493 A11 2.08492 -0.00001 0.00000 -0.00005 -0.00005 2.08486 A12 2.11298 0.00000 0.00000 -0.00002 -0.00002 2.11296 A13 2.08529 0.00001 0.00000 0.00007 0.00007 2.08536 A14 2.10189 0.00000 0.00000 -0.00002 -0.00002 2.10187 A15 2.08475 -0.00002 0.00000 -0.00008 -0.00008 2.08467 A16 2.09655 0.00002 0.00000 0.00010 0.00010 2.09665 A17 2.09718 0.00001 0.00000 0.00003 0.00003 2.09721 A18 2.06926 0.00001 0.00000 0.00009 0.00009 2.06935 A19 2.11675 -0.00001 0.00000 -0.00013 -0.00013 2.11663 A20 2.08913 0.00000 0.00000 0.00002 0.00002 2.08915 A21 2.12962 -0.00001 0.00000 -0.00012 -0.00012 2.12950 A22 2.06443 0.00001 0.00000 0.00010 0.00010 2.06453 A23 2.09843 -0.00001 0.00000 -0.00008 -0.00008 2.09835 A24 2.08908 0.00001 0.00000 0.00003 0.00003 2.08911 A25 2.09568 0.00000 0.00000 0.00005 0.00005 2.09573 A26 1.87967 -0.00001 0.00000 -0.00008 -0.00008 1.87958 A27 2.17371 0.00001 0.00000 0.00003 0.00003 2.17374 A28 2.00399 0.00002 0.00000 0.00012 0.00012 2.00411 A29 2.10548 -0.00003 0.00000 -0.00015 -0.00015 2.10533 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06331 0.00000 0.00000 -0.00002 -0.00002 -1.06333 D3 1.06331 0.00000 0.00000 0.00002 0.00002 1.06333 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.100576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4763 -DE/DX = 0.0 ! ! R12 R(6,7) 1.389 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0846 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3493 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9718 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2095 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1117 -DE/DX = 0.0 ! ! A1 A(2,1,17) 106.346 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.882 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.882 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5962 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5962 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.4847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0652 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.3523 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.6226 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0251 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4568 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.0648 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.4783 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4293 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.4475 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.1233 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1593 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.5597 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.281 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.6984 -DE/DX = 0.0 ! ! A21 A(6,7,11) 122.0184 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.2832 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2311 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.6952 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0737 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.697 -DE/DX = 0.0 ! ! A27 A(5,13,14) 124.5445 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.8202 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.6352 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -60.9233 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.9233 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 08:08:57 2018.