Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/151920/Gau-4223.inp" -scrdir="/scratch/webmo-13362/151920/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4224. 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 16-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//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 5 A14 6 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 1.4138 B2 1.37702 B3 1.34951 B4 1.3446 B5 1.34142 B6 1.33984 B7 1.35156 B8 1.36246 B9 0.97116 B10 1.10374 B11 1.10409 B12 1.35887 B13 1.20931 B14 1.11463 B15 1.10135 B16 1.1154 B17 1.10751 B18 1.10751 A1 119.43353 A2 124.80941 A3 121.85179 A4 119.97423 A5 118.62303 A6 117.7058 A7 119.83473 A8 108.02817 A9 119.23058 A10 118.99801 A11 119.65116 A12 125.97212 A13 116.82366 A14 118.62424 A15 107.72048 A16 111.13622 A17 111.13622 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 -61.69956 D16 61.69956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4138 estimate D2E/DX2 ! ! R2 R(1,17) 1.1154 estimate D2E/DX2 ! ! R3 R(1,18) 1.1075 estimate D2E/DX2 ! ! R4 R(1,19) 1.1075 estimate D2E/DX2 ! ! R5 R(2,3) 1.377 estimate D2E/DX2 ! ! R6 R(3,4) 1.3495 estimate D2E/DX2 ! ! R7 R(3,8) 1.3516 estimate D2E/DX2 ! ! R8 R(4,5) 1.3446 estimate D2E/DX2 ! ! R9 R(4,16) 1.1014 estimate D2E/DX2 ! ! R10 R(5,6) 1.3414 estimate D2E/DX2 ! ! R11 R(5,13) 1.3589 estimate D2E/DX2 ! ! R12 R(6,7) 1.3398 estimate D2E/DX2 ! ! R13 R(6,12) 1.1041 estimate D2E/DX2 ! ! R14 R(7,8) 1.344 estimate D2E/DX2 ! ! R15 R(7,11) 1.1037 estimate D2E/DX2 ! ! R16 R(8,9) 1.3625 estimate D2E/DX2 ! ! R17 R(9,10) 0.9712 estimate D2E/DX2 ! ! R18 R(13,14) 1.2093 estimate D2E/DX2 ! ! R19 R(13,15) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7205 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.1362 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.1362 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.1476 estimate D2E/DX2 ! ! A5 A(17,1,19) 108.1476 estimate D2E/DX2 ! ! A6 A(18,1,19) 110.4183 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4335 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.8094 estimate D2E/DX2 ! ! A9 A(2,3,8) 117.4848 estimate D2E/DX2 ! ! A10 A(4,3,8) 117.7058 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.8518 estimate D2E/DX2 ! ! A12 A(3,4,16) 119.524 estimate D2E/DX2 ! ! A13 A(5,4,16) 118.6242 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9742 estimate D2E/DX2 ! ! A15 A(4,5,13) 120.3746 estimate D2E/DX2 ! ! A16 A(6,5,13) 119.6512 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.623 estimate D2E/DX2 ! ! A18 A(5,6,12) 122.379 estimate D2E/DX2 ! ! A19 A(7,6,12) 118.998 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.656 estimate D2E/DX2 ! ! A21 A(6,7,11) 119.2306 estimate D2E/DX2 ! ! A22 A(8,7,11) 119.1134 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.1892 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.8347 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.9761 estimate D2E/DX2 ! ! A26 A(8,9,10) 108.0282 estimate D2E/DX2 ! ! A27 A(5,13,14) 125.9721 estimate D2E/DX2 ! ! A28 A(5,13,15) 116.8237 estimate D2E/DX2 ! ! A29 A(14,13,15) 117.2042 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.6996 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.6996 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-07 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 1.413795 3 6 0 1.199283 0.000000 2.090481 4 6 0 2.414714 0.000000 1.504043 5 6 0 3.550105 0.000000 2.224338 6 6 0 3.493536 0.000000 3.564562 7 6 0 2.291419 0.000000 4.156236 8 6 0 1.153323 0.000000 3.441260 9 8 0 -0.050930 0.000000 4.078502 10 1 0 -0.748512 0.000000 3.402832 11 1 0 2.233182 0.000000 5.258442 12 1 0 4.400206 0.000000 4.194617 13 6 0 4.758335 0.000000 1.602479 14 8 0 5.837810 0.000000 2.147611 15 1 0 4.750348 0.000000 0.487881 16 1 0 2.487070 0.000000 0.405070 17 1 0 -1.062476 0.000000 -0.339498 18 1 0 0.489741 0.909531 -0.399352 19 1 0 0.489741 -0.909531 -0.399352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413795 0.000000 3 C 2.410061 1.377020 0.000000 4 C 2.844818 2.416400 1.349512 0.000000 5 C 4.189382 3.641459 2.354630 1.344596 0.000000 6 C 4.991082 4.102511 2.726997 2.325854 1.341417 7 C 4.746040 3.573735 2.336686 2.655058 2.305759 8 C 3.629383 2.332545 1.351560 2.311692 2.688023 9 O 4.078820 2.665193 2.348459 3.564722 4.050355 10 H 3.484184 2.125215 2.348653 3.689363 4.457236 11 H 5.712996 4.446169 3.332405 3.758786 3.307579 12 H 6.079196 5.205265 3.830574 3.343856 2.145850 13 C 5.020925 4.762074 3.592352 2.345687 1.358870 14 O 6.220311 5.883750 4.638879 3.483069 2.288992 15 H 4.775336 4.839744 3.895945 2.547110 2.110892 16 H 2.519841 2.683849 2.121087 1.101352 2.107078 17 H 1.115398 2.050095 3.319691 3.935669 5.277230 18 H 1.107508 2.086767 2.744079 2.855815 4.132412 19 H 1.107508 2.086767 2.744079 2.855815 4.132412 6 7 8 9 10 6 C 0.000000 7 C 1.339838 0.000000 8 C 2.343460 1.344044 0.000000 9 O 3.581533 2.343638 1.362462 0.000000 10 H 4.245130 3.131899 1.902223 0.971159 0.000000 11 H 2.111332 1.103744 2.113823 2.570881 3.511949 12 H 1.104093 2.109137 3.333137 4.452651 5.209244 13 C 2.334413 3.550683 4.046879 5.409225 5.793672 14 O 2.739228 4.075717 4.859830 6.197225 6.704865 15 H 3.323483 4.416238 4.654142 5.995400 6.223696 16 H 3.315926 3.756265 3.316223 4.464924 4.410847 17 H 5.999911 5.608942 4.382225 4.532322 3.755477 18 H 5.055952 4.982637 4.002236 4.601168 4.100869 19 H 5.055952 4.982637 4.002236 4.601168 4.100869 11 12 13 14 15 11 H 0.000000 12 H 2.414067 0.000000 13 C 4.443249 2.616761 0.000000 14 O 4.761367 2.501387 1.209312 0.000000 15 H 5.393920 3.723237 1.114627 1.984258 0.000000 16 H 4.860009 4.245087 2.567573 3.776759 2.264792 17 H 6.496021 7.099232 6.136213 7.334825 5.871411 18 H 5.989781 6.101110 4.801611 5.993006 4.446032 19 H 5.989781 6.101110 4.801611 5.993006 4.446032 16 17 18 19 16 H 0.000000 17 H 3.626797 0.000000 18 H 2.337449 1.800057 0.000000 19 H 2.337449 1.800057 1.819061 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 2.757332 1.551593 0.000000 2 8 0 2.328169 0.204508 0.000000 3 6 0 0.980064 -0.076201 0.000000 4 6 0 0.000000 0.851516 0.000000 5 6 0 -1.300465 0.509861 0.000000 6 6 0 -1.653396 -0.784295 0.000000 7 6 0 -0.687607 -1.712959 0.000000 8 6 0 0.613821 -1.377193 0.000000 9 8 0 1.567813 -2.349922 0.000000 10 1 0 2.437581 -1.917888 0.000000 11 1 0 -0.966697 -2.780835 0.000000 12 1 0 -2.708540 -1.109398 0.000000 13 6 0 -2.262916 1.469139 0.000000 14 8 0 -3.456933 1.277409 0.000000 15 1 0 -1.916965 2.528720 0.000000 16 1 0 0.264656 1.920597 0.000000 17 1 0 3.872730 1.552552 0.000000 18 1 0 2.411925 2.080764 -0.909531 19 1 0 2.411925 2.080764 0.909531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451997 0.8231262 0.5805961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.4275519608 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.29D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -532.303304512 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.9992 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.30563514D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2442501496 words. Actual scratch disk usage= 2246184824 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7837427529D-01 E2= -0.2401264470D+00 alpha-beta T2 = 0.4031469324D+00 E2= -0.1310641713D+01 beta-beta T2 = 0.7837427529D-01 E2= -0.2401264470D+00 ANorm= 0.1248957759D+01 E2 = -0.1790894607D+01 EUMP2 = -0.53409419911928D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.27D-03 Max=9.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.58D-04 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.64D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.58D-04 Max=5.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.33D-05 Max=2.09D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.83D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-06 Max=5.57D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.63D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-07 Max=8.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.33D-08 Max=2.65D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.19D-08 Max=7.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.78D-09 Max=3.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.60D-09 Max=1.23D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.41D-09 Max=4.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.55D-10 Max=1.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.59D-10 Max=3.64D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.23D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.36D-11 Max=3.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -20.61163 -20.60002 -20.53959 -11.31610 -11.31344 Alpha occ. eigenvalues -- -11.31291 -11.30626 -11.25607 -11.24193 -11.23497 Alpha occ. eigenvalues -- -11.22417 -1.44510 -1.40853 -1.38635 -1.20785 Alpha occ. eigenvalues -- -1.07764 -1.05865 -0.97166 -0.91449 -0.86250 Alpha occ. eigenvalues -- -0.80088 -0.77332 -0.72330 -0.70249 -0.68343 Alpha occ. eigenvalues -- -0.68307 -0.63619 -0.62842 -0.61312 -0.61106 Alpha occ. eigenvalues -- -0.58788 -0.56947 -0.56210 -0.52526 -0.52341 Alpha occ. eigenvalues -- -0.52128 -0.48093 -0.42417 -0.36322 -0.33317 Alpha virt. eigenvalues -- 0.05344 0.06682 0.07239 0.07612 0.08120 Alpha virt. eigenvalues -- 0.08370 0.09980 0.10483 0.10859 0.11909 Alpha virt. eigenvalues -- 0.12156 0.12250 0.13924 0.14332 0.14958 Alpha virt. eigenvalues -- 0.16661 0.17125 0.18069 0.18707 0.19167 Alpha virt. eigenvalues -- 0.19590 0.20202 0.21425 0.22776 0.23085 Alpha virt. eigenvalues -- 0.23693 0.25040 0.25521 0.26160 0.26668 Alpha virt. eigenvalues -- 0.27165 0.28501 0.28679 0.29680 0.29885 Alpha virt. eigenvalues -- 0.30629 0.31571 0.31969 0.33330 0.33682 Alpha virt. eigenvalues -- 0.33960 0.34517 0.35250 0.36553 0.37529 Alpha virt. eigenvalues -- 0.37964 0.39083 0.39098 0.40294 0.41740 Alpha virt. eigenvalues -- 0.42612 0.42944 0.43153 0.44390 0.46114 Alpha virt. eigenvalues -- 0.47749 0.48413 0.49937 0.51117 0.53772 Alpha virt. eigenvalues -- 0.54958 0.55297 0.56182 0.58775 0.62421 Alpha virt. eigenvalues -- 0.64615 0.65349 0.65571 0.68118 0.68431 Alpha virt. eigenvalues -- 0.69514 0.69848 0.70566 0.70598 0.72703 Alpha virt. eigenvalues -- 0.73342 0.74428 0.75951 0.76421 0.77350 Alpha virt. eigenvalues -- 0.78138 0.78820 0.79878 0.80091 0.82224 Alpha virt. eigenvalues -- 0.83131 0.85938 0.86928 0.87512 0.88147 Alpha virt. eigenvalues -- 0.89926 0.90891 0.91045 0.92257 0.95179 Alpha virt. eigenvalues -- 0.96149 0.98006 0.98540 0.99002 1.00261 Alpha virt. eigenvalues -- 1.00661 1.01972 1.02249 1.05749 1.08154 Alpha virt. eigenvalues -- 1.08450 1.08681 1.11415 1.11801 1.14386 Alpha virt. eigenvalues -- 1.15465 1.15837 1.17050 1.18917 1.20950 Alpha virt. eigenvalues -- 1.24018 1.24238 1.26557 1.27464 1.28590 Alpha virt. eigenvalues -- 1.31074 1.31723 1.32675 1.33831 1.33936 Alpha virt. eigenvalues -- 1.36754 1.38244 1.40491 1.42215 1.43641 Alpha virt. eigenvalues -- 1.44427 1.45272 1.47073 1.47991 1.50292 Alpha virt. eigenvalues -- 1.54274 1.56676 1.59231 1.60118 1.60151 Alpha virt. eigenvalues -- 1.62033 1.63373 1.65382 1.65938 1.67816 Alpha virt. eigenvalues -- 1.69661 1.76499 1.78440 1.81942 1.82418 Alpha virt. eigenvalues -- 1.83882 1.86067 1.90069 1.91167 1.92216 Alpha virt. eigenvalues -- 1.93252 1.97182 2.00972 2.02108 2.05666 Alpha virt. eigenvalues -- 2.05866 2.06553 2.06821 2.09438 2.13875 Alpha virt. eigenvalues -- 2.14879 2.15946 2.19189 2.20021 2.26039 Alpha virt. eigenvalues -- 2.27363 2.30226 2.33726 2.36233 2.37149 Alpha virt. eigenvalues -- 2.42313 2.45304 2.46709 2.46815 2.53158 Alpha virt. eigenvalues -- 2.54654 2.57442 2.60720 2.64190 2.66268 Alpha virt. eigenvalues -- 2.67467 2.72715 2.78505 2.82656 2.85330 Alpha virt. eigenvalues -- 2.90416 2.91633 2.94994 2.95099 2.97446 Alpha virt. eigenvalues -- 3.00317 3.03899 3.04955 3.05505 3.08239 Alpha virt. eigenvalues -- 3.10842 3.14139 3.14310 3.20999 3.24906 Alpha virt. eigenvalues -- 3.26285 3.28137 3.30104 3.33632 3.37675 Alpha virt. eigenvalues -- 3.40014 3.40489 3.42539 3.44751 3.54027 Alpha virt. eigenvalues -- 3.54166 3.54745 3.56449 3.56722 3.59886 Alpha virt. eigenvalues -- 3.60642 3.62203 3.63753 3.65943 3.68703 Alpha virt. eigenvalues -- 3.69671 3.71289 3.71911 3.74981 3.79402 Alpha virt. eigenvalues -- 3.81656 3.83241 3.85200 3.87926 3.89955 Alpha virt. eigenvalues -- 3.92881 3.96520 3.97598 4.00760 4.00789 Alpha virt. eigenvalues -- 4.01745 4.04965 4.05380 4.06352 4.10189 Alpha virt. eigenvalues -- 4.11061 4.14201 4.17228 4.19434 4.24573 Alpha virt. eigenvalues -- 4.24904 4.30315 4.32056 4.37130 4.39198 Alpha virt. eigenvalues -- 4.40729 4.41214 4.43120 4.48151 4.51176 Alpha virt. eigenvalues -- 4.52926 4.56944 4.62114 4.70173 4.94901 Alpha virt. eigenvalues -- 5.00440 5.22321 5.34687 5.48270 5.54973 Alpha virt. eigenvalues -- 5.61375 5.63057 5.85195 5.90849 6.01660 Alpha virt. eigenvalues -- 6.19449 6.44950 6.60043 6.68813 7.36727 Alpha virt. eigenvalues -- 7.39213 7.44120 7.46685 7.54585 7.58075 Alpha virt. eigenvalues -- 7.59098 7.59935 7.62836 7.79332 7.83697 Alpha virt. eigenvalues -- 7.85916 7.90722 8.02280 8.08001 24.84280 Alpha virt. eigenvalues -- 25.12211 25.31500 25.33105 25.38001 25.41575 Alpha virt. eigenvalues -- 25.44845 25.47258 51.69620 51.74447 51.77604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834957 0.171508 -0.010520 -0.208394 -0.087629 0.012477 2 O 0.171508 8.891673 0.307396 0.203900 0.062760 -0.006491 3 C -0.010520 0.307396 10.156850 -1.246100 0.550569 -1.821053 4 C -0.208394 0.203900 -1.246100 11.550646 -2.831175 -0.218872 5 C -0.087629 0.062760 0.550569 -2.831175 10.343954 0.238880 6 C 0.012477 -0.006491 -1.821053 -0.218872 0.238880 8.634792 7 C 0.030078 -0.006389 0.158736 -1.700754 0.738210 -1.583989 8 C 0.113028 -0.752359 -1.308144 -0.766741 -1.308233 0.664966 9 O 0.001566 -0.014457 0.028626 -0.026407 -0.005439 -0.073896 10 H 0.002179 0.025535 -0.164009 -0.044866 0.002239 0.007351 11 H 0.000265 -0.000385 0.030068 -0.013893 0.024182 -0.102463 12 H 0.000130 0.000146 -0.016631 0.078634 -0.040890 0.491726 13 C -0.020618 -0.025664 -0.995748 0.730020 -1.909691 0.372880 14 O -0.000252 -0.000121 0.070127 -0.094717 0.120475 -0.237887 15 H 0.000795 -0.000144 0.100334 0.227561 -0.261279 -0.087034 16 H -0.003693 -0.012846 -0.045979 0.492757 -0.049512 0.002866 17 H 0.408612 -0.041963 -0.010740 0.019813 0.008161 -0.000598 18 H 0.432418 -0.042287 0.013735 -0.042336 0.004765 0.001096 19 H 0.432418 -0.042287 0.013735 -0.042336 0.004765 0.001096 7 8 9 10 11 12 1 C 0.030078 0.113028 0.001566 0.002179 0.000265 0.000130 2 O -0.006389 -0.752359 -0.014457 0.025535 -0.000385 0.000146 3 C 0.158736 -1.308144 0.028626 -0.164009 0.030068 -0.016631 4 C -1.700754 -0.766741 -0.026407 -0.044866 -0.013893 0.078634 5 C 0.738210 -1.308233 -0.005439 0.002239 0.024182 -0.040890 6 C -1.583989 0.664966 -0.073896 0.007351 -0.102463 0.491726 7 C 9.419597 -0.976276 -0.200556 0.112831 0.514030 -0.140926 8 C -0.976276 9.378046 0.312182 0.071266 -0.086214 0.012401 9 O -0.200556 0.312182 8.267455 0.299588 -0.004634 -0.000410 10 H 0.112831 0.071266 0.299588 0.351436 0.000444 0.000008 11 H 0.514030 -0.086214 -0.004634 0.000444 0.528859 -0.006803 12 H -0.140926 0.012401 -0.000410 0.000008 -0.006803 0.491518 13 C -0.379650 0.380396 -0.001101 0.000954 -0.001877 -0.014125 14 O 0.134298 -0.034807 -0.000001 0.000001 0.000078 0.001008 15 H -0.010253 0.007133 -0.000037 0.000001 0.000027 -0.000147 16 H -0.009769 -0.022354 -0.000026 -0.000012 0.000067 -0.000220 17 H 0.000448 -0.000858 -0.000022 0.000172 0.000000 0.000000 18 H 0.002404 0.014329 0.000196 -0.000050 -0.000002 0.000000 19 H 0.002404 0.014329 0.000196 -0.000050 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.020618 -0.000252 0.000795 -0.003693 0.408612 0.432418 2 O -0.025664 -0.000121 -0.000144 -0.012846 -0.041963 -0.042287 3 C -0.995748 0.070127 0.100334 -0.045979 -0.010740 0.013735 4 C 0.730020 -0.094717 0.227561 0.492757 0.019813 -0.042336 5 C -1.909691 0.120475 -0.261279 -0.049512 0.008161 0.004765 6 C 0.372880 -0.237887 -0.087034 0.002866 -0.000598 0.001096 7 C -0.379650 0.134298 -0.010253 -0.009769 0.000448 0.002404 8 C 0.380396 -0.034807 0.007133 -0.022354 -0.000858 0.014329 9 O -0.001101 -0.000001 -0.000037 -0.000026 -0.000022 0.000196 10 H 0.000954 0.000001 0.000001 -0.000012 0.000172 -0.000050 11 H -0.001877 0.000078 0.000027 0.000067 0.000000 -0.000002 12 H -0.014125 0.001008 -0.000147 -0.000220 0.000000 0.000000 13 C 6.812705 0.327366 0.391436 -0.002390 0.000319 0.000029 14 O 0.327366 8.324300 -0.064919 0.000071 0.000000 0.000000 15 H 0.391436 -0.064919 0.612258 0.006273 0.000001 0.000020 16 H -0.002390 0.000071 0.006273 0.540064 0.000138 -0.001074 17 H 0.000319 0.000000 0.000001 0.000138 0.514719 -0.023650 18 H 0.000029 0.000000 0.000020 -0.001074 -0.023650 0.539485 19 H 0.000029 0.000000 0.000020 -0.001074 -0.023650 -0.041028 19 1 C 0.432418 2 O -0.042287 3 C 0.013735 4 C -0.042336 5 C 0.004765 6 C 0.001096 7 C 0.002404 8 C 0.014329 9 O 0.000196 10 H -0.000050 11 H -0.000002 12 H 0.000000 13 C 0.000029 14 O 0.000000 15 H 0.000020 16 H -0.001074 17 H -0.023650 18 H -0.041028 19 H 0.539485 Mulliken charges: 1 1 C -0.109324 2 O -0.717527 3 C 0.188751 4 C -0.066743 5 C 0.394886 6 C -0.295847 7 C -0.104474 8 C 0.287911 9 O -0.582824 10 H 0.334980 11 H 0.118253 12 H 0.144582 13 C 0.334732 14 O -0.545021 15 H 0.077954 16 H 0.106714 17 H 0.149098 18 H 0.141949 19 H 0.141949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323673 2 O -0.717527 3 C 0.188751 4 C 0.039971 5 C 0.394886 6 C -0.151265 7 C 0.013779 8 C 0.287911 9 O -0.247844 13 C 0.412685 14 O -0.545021 Electronic spatial extent (au): = 1848.8123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8477 Y= 1.6133 Z= 0.0000 Tot= 5.1091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3752 YY= -61.2449 ZZ= -65.7523 XY= 11.4687 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5844 YY= 5.5459 ZZ= 1.0385 XY= 11.4687 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.3286 YYY= 16.9211 ZZZ= 0.0000 XYY= 6.0728 XXY= -23.0529 XXZ= 0.0000 XZZ= 3.4937 YZZ= 2.1181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1667.1292 YYYY= -794.6945 ZZZZ= -74.6598 XXXY= 200.2712 XXXZ= 0.0000 YYYX= 116.7607 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -373.6192 XXZZ= -264.6793 YYZZ= -147.2557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.4014 N-N= 5.954275519608D+02 E-N=-2.440099763724D+03 KE= 5.327101049643D+02 Symmetry A' KE= 5.118321236784D+02 Symmetry A" KE= 2.087798128592D+01 Calling FoFJK, ICntrl= 10002127 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 -0.003024077 0.000000000 -0.017130504 2 8 -0.006992153 0.000000000 0.015913166 3 6 -0.024609021 0.000000000 -0.042945490 4 6 -0.013047630 0.000000000 -0.068017640 5 6 -0.022179314 0.000000000 0.016098375 6 6 0.040480146 0.000000000 0.049265629 7 6 -0.001763770 0.000000000 0.069815483 8 6 -0.055548409 0.000000000 0.020867197 9 8 -0.002442557 0.000000000 0.004679958 10 1 0.001676935 0.000000000 -0.000248620 11 1 -0.003564522 0.000000000 -0.011297053 12 1 -0.007529840 0.000000000 -0.011989966 13 6 0.064961630 0.000000000 -0.063459840 14 8 0.026244152 0.000000000 0.014900468 15 1 -0.003769609 0.000000000 -0.000655546 16 1 0.000396054 0.000000000 0.008891897 17 1 0.015112889 0.000000000 0.009455234 18 1 -0.002200453 -0.008191887 0.002928627 19 1 -0.002200453 0.008191887 0.002928627 ------------------------------------------------------------------- Cartesian Forces: Max 0.069815483 RMS 0.023384156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100265884 RMS 0.019602942 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 --- 0.01509 0.01996 0.02188 0.02607 0.02633 Eigenvalues --- 0.02633 0.02677 0.02754 0.02775 0.02789 Eigenvalues --- 0.02822 0.02855 0.02860 0.02874 0.10070 Eigenvalues --- 0.10563 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22375 0.23489 0.24601 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32035 0.32115 0.32865 Eigenvalues --- 0.32865 0.33234 0.33271 0.33533 0.43409 Eigenvalues --- 0.49651 0.49673 0.49985 0.52453 0.53141 Eigenvalues --- 0.53177 0.55194 0.56129 0.56248 0.56948 Eigenvalues --- 1.00280 RFO step: Lambda=-5.47722589D-02 EMin= 1.50929612D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.05874053 RMS(Int)= 0.00035856 Iteration 2 RMS(Cart)= 0.00061579 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67169 0.00182 0.00000 0.00354 0.00354 2.67522 R2 2.10780 -0.01727 0.00000 -0.04384 -0.04384 2.06396 R3 2.09289 -0.00876 0.00000 -0.02174 -0.02174 2.07114 R4 2.09289 -0.00876 0.00000 -0.02174 -0.02174 2.07114 R5 2.60219 -0.00753 0.00000 -0.01301 -0.01301 2.58918 R6 2.55021 0.04501 0.00000 0.07005 0.07005 2.62026 R7 2.55408 0.05451 0.00000 0.08499 0.08494 2.63902 R8 2.54092 0.06077 0.00000 0.09438 0.09442 2.63534 R9 2.08125 -0.00885 0.00000 -0.02159 -0.02159 2.05967 R10 2.53491 0.06758 0.00000 0.10439 0.10443 2.63935 R11 2.56789 0.10027 0.00000 0.16274 0.16274 2.73063 R12 2.53193 0.05598 0.00000 0.08561 0.08561 2.61754 R13 2.08643 -0.01303 0.00000 -0.03203 -0.03203 2.05440 R14 2.53987 0.05123 0.00000 0.07838 0.07834 2.61821 R15 2.08577 -0.01109 0.00000 -0.02725 -0.02725 2.05852 R16 2.57468 0.00275 0.00000 0.00452 0.00452 2.57920 R17 1.83522 -0.00103 0.00000 -0.00168 -0.00168 1.83355 R18 2.28527 0.03014 0.00000 0.02713 0.02713 2.31240 R19 2.10634 0.00068 0.00000 0.00173 0.00173 2.10807 A1 1.88008 -0.00637 0.00000 -0.02796 -0.02795 1.85213 A2 1.93969 0.00104 0.00000 0.00446 0.00446 1.94416 A3 1.93969 0.00104 0.00000 0.00446 0.00446 1.94416 A4 1.88753 0.00291 0.00000 0.01314 0.01314 1.90068 A5 1.88753 0.00291 0.00000 0.01314 0.01314 1.90068 A6 1.92716 -0.00151 0.00000 -0.00717 -0.00717 1.91999 A7 2.08451 -0.01335 0.00000 -0.04169 -0.04169 2.04282 A8 2.17834 0.00325 0.00000 0.01200 0.01203 2.19036 A9 2.05050 -0.01446 0.00000 -0.04333 -0.04331 2.00719 A10 2.05435 0.01121 0.00000 0.03133 0.03128 2.08563 A11 2.12671 -0.00471 0.00000 -0.01636 -0.01632 2.11039 A12 2.08609 0.00337 0.00000 0.01269 0.01268 2.09876 A13 2.07038 0.00133 0.00000 0.00366 0.00364 2.07403 A14 2.09395 -0.00605 0.00000 -0.01517 -0.01508 2.07886 A15 2.10093 -0.00407 0.00000 -0.01458 -0.01463 2.08631 A16 2.08831 0.01012 0.00000 0.02975 0.02971 2.11802 A17 2.07036 0.00557 0.00000 0.02368 0.02373 2.09409 A18 2.13592 -0.00857 0.00000 -0.03750 -0.03753 2.09839 A19 2.07691 0.00301 0.00000 0.01382 0.01380 2.09070 A20 2.12330 -0.00486 0.00000 -0.01643 -0.01647 2.10683 A21 2.08097 0.00676 0.00000 0.02743 0.02744 2.10841 A22 2.07892 -0.00190 0.00000 -0.01099 -0.01097 2.06795 A23 2.09770 -0.00116 0.00000 -0.00705 -0.00714 2.09056 A24 2.09151 0.00393 0.00000 0.01398 0.01403 2.10554 A25 2.09398 -0.00277 0.00000 -0.00693 -0.00689 2.08709 A26 1.88545 -0.00247 0.00000 -0.01094 -0.01094 1.87450 A27 2.19863 0.00040 0.00000 0.00140 0.00140 2.20003 A28 2.03896 -0.00417 0.00000 -0.01828 -0.01828 2.02068 A29 2.04560 0.00376 0.00000 0.01688 0.01688 2.06248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07686 0.00023 0.00000 0.00142 0.00142 -1.07544 D3 1.07686 -0.00023 0.00000 -0.00142 -0.00142 1.07544 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 0.100266 0.000450 NO RMS Force 0.019603 0.000300 NO Maximum Displacement 0.237187 0.001800 NO RMS Displacement 0.058791 0.001200 NO Predicted change in Energy=-2.978730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007481 0.000000 0.008504 2 8 0 -0.036415 0.000000 1.423876 3 6 0 1.170909 0.000000 2.071677 4 6 0 2.414118 0.000000 1.457643 5 6 0 3.586364 0.000000 2.213047 6 6 0 3.496528 0.000000 3.606836 7 6 0 2.254714 0.000000 4.220442 8 6 0 1.092644 0.000000 3.465991 9 8 0 -0.118810 0.000000 4.094640 10 1 0 -0.802821 0.000000 3.406486 11 1 0 2.169094 0.000000 5.306393 12 1 0 4.398693 0.000000 4.213445 13 6 0 4.866151 0.000000 1.542126 14 8 0 5.963324 0.000000 2.083957 15 1 0 4.829379 0.000000 0.427190 16 1 0 2.489483 0.000000 0.370324 17 1 0 -1.050327 0.000000 -0.316109 18 1 0 0.485674 0.897833 -0.381260 19 1 0 0.485674 -0.897833 -0.381260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415667 0.000000 3 C 2.375980 1.370137 0.000000 4 C 2.822081 2.450765 1.386581 0.000000 5 C 4.216127 3.707737 2.419589 1.394560 0.000000 6 C 5.022556 4.152951 2.786614 2.406376 1.396681 7 C 4.780998 3.615252 2.406621 2.767394 2.408926 8 C 3.628290 2.333454 1.396509 2.404112 2.790790 9 O 4.087652 2.672035 2.399116 3.656430 4.155564 10 H 3.489820 2.125587 2.382714 3.761208 4.548543 11 H 5.727574 4.465222 3.385227 3.856542 3.402565 12 H 6.090640 5.239454 3.873728 3.396026 2.159045 13 C 5.109235 4.903991 3.732993 2.453488 1.444987 14 O 6.321235 6.035940 4.792431 3.604045 2.380463 15 H 4.854947 4.966823 4.011077 2.625894 2.175860 16 H 2.523042 2.736810 2.152496 1.089928 2.144476 17 H 1.092201 2.013844 3.261198 3.892117 5.281622 18 H 1.096003 2.082594 2.700472 2.811861 4.141353 19 H 1.096003 2.082594 2.700472 2.811861 4.141353 6 7 8 9 10 6 C 0.000000 7 C 1.385141 0.000000 8 C 2.408007 1.385497 0.000000 9 O 3.648099 2.376856 1.364853 0.000000 10 H 4.304015 3.164024 1.896399 0.970272 0.000000 11 H 2.156519 1.089321 2.132094 2.588987 3.527312 12 H 1.087141 2.143991 3.389491 4.519066 5.263738 13 C 2.477679 3.740719 4.235635 5.600461 5.967670 14 O 2.899007 4.279995 5.062958 6.405873 6.894186 15 H 3.447700 4.584502 4.816378 6.159120 6.371646 16 H 3.389565 3.857269 3.396221 4.546837 4.478565 17 H 6.005280 5.612806 4.347023 4.508041 3.730814 18 H 5.077032 5.011114 3.996981 4.604909 4.100407 19 H 5.077032 5.011114 3.996981 4.604909 4.100407 11 12 13 14 15 11 H 0.000000 12 H 2.483072 0.000000 13 C 4.630747 2.711911 0.000000 14 O 4.977979 2.642497 1.223671 0.000000 15 H 5.557313 3.810671 1.115542 2.007663 0.000000 16 H 4.946456 4.291232 2.649843 3.873514 2.340587 17 H 6.478982 7.085809 6.201431 7.412936 5.926503 18 H 5.999117 6.101569 4.867658 6.073553 4.508599 19 H 5.999117 6.101569 4.867658 6.073553 4.508599 16 17 18 19 16 H 0.000000 17 H 3.605752 0.000000 18 H 2.320826 1.780350 0.000000 19 H 2.320826 1.780350 1.795666 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 2.734990 1.587609 0.000000 2 8 0 2.357744 0.223131 0.000000 3 6 0 1.015545 -0.052145 0.000000 4 6 0 0.000000 0.891929 0.000000 5 6 0 -1.339376 0.503512 0.000000 6 6 0 -1.652092 -0.857711 0.000000 7 6 0 -0.637760 -1.800975 0.000000 8 6 0 0.691593 -1.410560 0.000000 9 8 0 1.672529 -2.359552 0.000000 10 1 0 2.524840 -1.895878 0.000000 11 1 0 -0.866435 -2.866024 0.000000 12 1 0 -2.690104 -1.180830 0.000000 13 6 0 -2.373694 1.512559 0.000000 14 8 0 -3.580028 1.307307 0.000000 15 1 0 -2.019450 2.570362 0.000000 16 1 0 0.238892 1.955354 0.000000 17 1 0 3.827117 1.600269 0.000000 18 1 0 2.373973 2.102181 -0.897833 19 1 0 2.373973 2.102181 0.897833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8817654 0.7812860 0.5540391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.1835433950 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.82D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 -0.008018 Ang= -0.92 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -532.324439055 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0011 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23622873D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2428919600 words. Actual scratch disk usage= 2232875824 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8019928903D-01 E2= -0.2403454999D+00 alpha-beta T2 = 0.4139164492D+00 E2= -0.1317352206D+01 beta-beta T2 = 0.8019928903D-01 E2= -0.2403454999D+00 ANorm= 0.1254717110D+01 E2 = -0.1798043206D+01 EUMP2 = -0.53412248226072D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-03 Max=8.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=6.41D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.10D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.21D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-06 Max=5.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.12D-07 Max=1.70D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.15D-08 Max=8.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.26D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-09 Max=4.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.22D-10 Max=1.41D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.91D-10 Max=4.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.75D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.09D-11 Max=5.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.002853877 0.000000000 -0.009021348 2 8 -0.000499867 0.000000000 0.008067227 3 6 -0.000160211 0.000000000 -0.007676511 4 6 -0.002029036 0.000000000 -0.013914751 5 6 -0.010772841 0.000000000 0.014070759 6 6 0.004971229 0.000000000 0.003807632 7 6 0.001217542 0.000000000 0.009727794 8 6 -0.009774102 0.000000000 0.004728212 9 8 0.003399066 0.000000000 -0.001282920 10 1 -0.000115020 0.000000000 -0.000637010 11 1 -0.000571260 0.000000000 -0.002678668 12 1 0.000070321 0.000000000 -0.002794368 13 6 0.020396246 0.000000000 -0.015113164 14 8 -0.003077700 0.000000000 0.003242327 15 1 -0.003304917 0.000000000 0.002530916 16 1 0.000085523 0.000000000 0.002642101 17 1 0.002509357 0.000000000 0.001635871 18 1 0.000254772 -0.001703144 0.001332951 19 1 0.000254772 0.001703144 0.001332951 ------------------------------------------------------------------- Cartesian Forces: Max 0.020396246 RMS 0.005485085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016748327 RMS 0.002943638 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-02 DEPred=-2.98D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0002D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01509 0.01996 0.02188 0.02612 0.02633 Eigenvalues --- 0.02633 0.02675 0.02754 0.02774 0.02789 Eigenvalues --- 0.02822 0.02855 0.02861 0.02875 0.10052 Eigenvalues --- 0.10687 0.15866 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.21926 Eigenvalues --- 0.22389 0.23385 0.24680 0.24925 0.25000 Eigenvalues --- 0.25000 0.25200 0.31996 0.32154 0.32857 Eigenvalues --- 0.32865 0.33245 0.33276 0.33504 0.43247 Eigenvalues --- 0.49622 0.49876 0.50186 0.51496 0.52886 Eigenvalues --- 0.53155 0.55144 0.56064 0.56932 0.59201 Eigenvalues --- 1.00868 RFO step: Lambda=-1.20764549D-03 EMin= 1.50929612D-02 Quartic linear search produced a step of 0.17633. Iteration 1 RMS(Cart)= 0.01507123 RMS(Int)= 0.00011872 Iteration 2 RMS(Cart)= 0.00018497 RMS(Int)= 0.00001981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001981 ClnCor: largest displacement from symmetrization is 1.65D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67522 0.00472 0.00062 0.01221 0.01284 2.68806 R2 2.06396 -0.00288 -0.00773 -0.00398 -0.01171 2.05225 R3 2.07114 -0.00175 -0.00383 -0.00299 -0.00683 2.06432 R4 2.07114 -0.00175 -0.00383 -0.00299 -0.00683 2.06432 R5 2.58918 -0.00129 -0.00229 -0.00102 -0.00332 2.58587 R6 2.62026 0.00324 0.01235 -0.00393 0.00843 2.62869 R7 2.63902 0.00748 0.01498 0.00295 0.01792 2.65694 R8 2.63534 0.00783 0.01665 0.00156 0.01822 2.65356 R9 2.05967 -0.00263 -0.00381 -0.00595 -0.00975 2.04991 R10 2.63935 0.00341 0.01841 -0.00947 0.00896 2.64830 R11 2.73063 0.01675 0.02870 0.01159 0.04029 2.77092 R12 2.61754 0.00490 0.01510 -0.00348 0.01160 2.62914 R13 2.05440 -0.00150 -0.00565 -0.00048 -0.00613 2.04827 R14 2.61821 0.00661 0.01381 0.00156 0.01535 2.63356 R15 2.05852 -0.00263 -0.00481 -0.00515 -0.00996 2.04856 R16 2.57920 -0.00380 0.00080 -0.00920 -0.00841 2.57079 R17 1.83355 0.00053 -0.00030 0.00144 0.00114 1.83469 R18 2.31240 -0.00132 0.00478 -0.00590 -0.00112 2.31129 R19 2.10807 -0.00242 0.00030 -0.00909 -0.00879 2.09928 A1 1.85213 -0.00036 -0.00493 0.00346 -0.00148 1.85065 A2 1.94416 -0.00101 0.00079 -0.00924 -0.00851 1.93565 A3 1.94416 -0.00101 0.00079 -0.00924 -0.00851 1.93565 A4 1.90068 0.00132 0.00232 0.01024 0.01255 1.91323 A5 1.90068 0.00132 0.00232 0.01024 0.01255 1.91323 A6 1.91999 -0.00014 -0.00126 -0.00418 -0.00554 1.91445 A7 2.04282 -0.00136 -0.00735 -0.00029 -0.00764 2.03518 A8 2.19036 0.00270 0.00212 0.01025 0.01236 2.20273 A9 2.00719 -0.00400 -0.00764 -0.01306 -0.02070 1.98649 A10 2.08563 0.00130 0.00552 0.00282 0.00834 2.09397 A11 2.11039 -0.00395 -0.00288 -0.01775 -0.02060 2.08979 A12 2.09876 0.00225 0.00224 0.01028 0.01250 2.11127 A13 2.07403 0.00170 0.00064 0.00747 0.00810 2.08212 A14 2.07886 0.00380 -0.00266 0.02015 0.01751 2.09638 A15 2.08631 -0.00295 -0.00258 -0.01174 -0.01434 2.07197 A16 2.11802 -0.00086 0.00524 -0.00840 -0.00318 2.11484 A17 2.09409 -0.00029 0.00418 -0.00497 -0.00079 2.09330 A18 2.09839 -0.00228 -0.00662 -0.01175 -0.01837 2.08002 A19 2.09070 0.00257 0.00243 0.01672 0.01916 2.10986 A20 2.10683 -0.00193 -0.00290 -0.00739 -0.01033 2.09650 A21 2.10841 0.00177 0.00484 0.00698 0.01183 2.12024 A22 2.06795 0.00016 -0.00193 0.00042 -0.00150 2.06644 A23 2.09056 0.00107 -0.00126 0.00715 0.00587 2.09643 A24 2.10554 -0.00112 0.00247 -0.00783 -0.00534 2.10020 A25 2.08709 0.00005 -0.00121 0.00067 -0.00053 2.08656 A26 1.87450 -0.00067 -0.00193 -0.00345 -0.00538 1.86913 A27 2.20003 -0.00420 0.00025 -0.02254 -0.02230 2.17773 A28 2.02068 -0.00147 -0.00322 -0.01242 -0.01564 2.00504 A29 2.06248 0.00567 0.00298 0.03496 0.03794 2.10041 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07544 0.00083 0.00025 0.00940 0.00958 -1.06586 D3 1.07544 -0.00083 -0.00025 -0.00940 -0.00958 1.06586 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 0.016748 0.000450 NO RMS Force 0.002944 0.000300 NO Maximum Displacement 0.048336 0.001800 NO RMS Displacement 0.014999 0.001200 NO Predicted change in Energy=-1.018805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025540 0.000000 0.011342 2 8 0 -0.041201 0.000000 1.433716 3 6 0 1.175446 0.000000 2.060006 4 6 0 2.419741 0.000000 1.438128 5 6 0 3.587859 0.000000 2.217414 6 6 0 3.499986 0.000000 3.616077 7 6 0 2.253180 0.000000 4.233437 8 6 0 1.091558 0.000000 3.463494 9 8 0 -0.121519 0.000000 4.079239 10 1 0 -0.796007 0.000000 3.380907 11 1 0 2.156088 0.000000 5.313131 12 1 0 4.411368 0.000000 4.202779 13 6 0 4.887584 0.000000 1.538614 14 8 0 5.971000 0.000000 2.106184 15 1 0 4.835329 0.000000 0.428951 16 1 0 2.503182 0.000000 0.356574 17 1 0 -1.065928 0.000000 -0.300099 18 1 0 0.472385 0.893133 -0.372973 19 1 0 0.472385 -0.893133 -0.372973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422461 0.000000 3 C 2.374741 1.368382 0.000000 4 C 2.831099 2.460946 1.391044 0.000000 5 C 4.233605 3.712716 2.417544 1.404204 0.000000 6 C 5.042167 4.159652 2.797292 2.431130 1.401420 7 C 4.797776 3.619754 2.425966 2.800267 2.417791 8 C 3.628396 2.324465 1.405992 2.422020 2.790024 9 O 4.069029 2.646742 2.399879 3.665170 4.150407 10 H 3.456529 2.088369 2.373058 3.757050 4.535636 11 H 5.733103 4.458468 3.397717 3.883962 3.410782 12 H 6.103630 5.243384 3.881065 3.407326 2.149381 13 C 5.145032 4.929902 3.748576 2.469888 1.466307 14 O 6.351917 6.049692 4.795776 3.613549 2.385735 15 H 4.878775 4.978966 4.006880 2.617920 2.180547 16 H 2.552179 2.762991 2.159760 1.084767 2.153892 17 H 1.086003 2.013996 3.254820 3.895038 5.291088 18 H 1.092389 2.079804 2.685399 2.805347 4.148973 19 H 1.092389 2.079804 2.685399 2.805347 4.148973 6 7 8 9 10 6 C 0.000000 7 C 1.391280 0.000000 8 C 2.413257 1.393621 0.000000 9 O 3.651003 2.379700 1.360404 0.000000 10 H 4.302425 3.166125 1.889370 0.970876 0.000000 11 H 2.164730 1.084051 2.134100 2.590364 3.528222 12 H 1.083898 2.158406 3.401129 4.534570 5.271833 13 C 2.498256 3.768575 4.256170 5.616573 5.974718 14 O 2.895805 4.283385 5.064706 6.404041 6.886022 15 H 3.455563 4.598001 4.819158 6.155888 6.358144 16 H 3.408515 3.884915 3.412569 4.554919 4.475627 17 H 6.015315 5.618668 4.338130 4.480012 3.690889 18 H 5.086903 5.018758 3.987423 4.579585 4.061788 19 H 5.086903 5.018758 3.987423 4.579585 4.061788 11 12 13 14 15 11 H 0.000000 12 H 2.513796 0.000000 13 C 4.659190 2.706392 0.000000 14 O 4.983780 2.613075 1.223080 0.000000 15 H 5.570776 3.797568 1.110893 2.025551 0.000000 16 H 4.968695 4.293537 2.661314 3.884185 2.333270 17 H 6.472228 7.090605 6.230985 7.436972 5.946121 18 H 5.997026 6.103341 4.893449 6.097431 4.525047 19 H 5.997026 6.103341 4.893449 6.097431 4.525047 16 17 18 19 16 H 0.000000 17 H 3.629017 0.000000 18 H 2.335393 1.780282 0.000000 19 H 2.335393 1.780282 1.786266 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 2.750232 1.584704 0.000000 2 8 0 2.360420 0.216698 0.000000 3 6 0 1.015841 -0.037418 0.000000 4 6 0 0.000000 0.912883 0.000000 5 6 0 -1.341602 0.498285 0.000000 6 6 0 -1.655439 -0.867542 0.000000 7 6 0 -0.635905 -1.814226 0.000000 8 6 0 0.696810 -1.406737 0.000000 9 8 0 1.684470 -2.342273 0.000000 10 1 0 2.529816 -1.864789 0.000000 11 1 0 -0.850123 -2.876900 0.000000 12 1 0 -2.696111 -1.170590 0.000000 13 6 0 -2.394380 1.518929 0.000000 14 8 0 -3.594525 1.283186 0.000000 15 1 0 -2.028463 2.567828 0.000000 16 1 0 0.227833 1.973454 0.000000 17 1 0 3.836232 1.587158 0.000000 18 1 0 2.382280 2.094841 -0.893133 19 1 0 2.382280 2.094841 0.893133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8846325 0.7762175 0.5517110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9748798225 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.96D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001465 Ang= -0.17 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -532.324622551 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23735395D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2429003364 words. Actual scratch disk usage= 2233024100 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8046261214D-01 E2= -0.2404156589D+00 alpha-beta T2 = 0.4153264683D+00 E2= -0.1318259129D+01 beta-beta T2 = 0.8046261214D-01 E2= -0.2404156589D+00 ANorm= 0.1255488627D+01 E2 = -0.1799090447D+01 EUMP2 = -0.53412371299792D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-03 Max=8.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=1.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=6.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.10D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=2.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-06 Max=5.72D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.03D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.30D-07 Max=1.19D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-07 Max=2.60D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.09D-08 Max=7.40D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=2.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.16D-09 Max=5.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.74D-09 Max=4.20D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.91D-10 Max=7.96D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.71D-10 Max=3.74D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.95D-11 Max=1.49D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.56D-11 Max=4.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000553019 0.000000000 -0.002133338 2 8 -0.000553360 0.000000000 0.001829138 3 6 0.001253039 0.000000000 -0.000515367 4 6 -0.000825205 0.000000000 0.000178424 5 6 -0.005620450 0.000000000 0.005019293 6 6 -0.000693896 0.000000000 -0.002454951 7 6 0.000030292 0.000000000 -0.001732225 8 6 0.000602472 0.000000000 0.001886916 9 8 0.000896488 0.000000000 -0.000851748 10 1 -0.000395928 0.000000000 -0.000003033 11 1 -0.000159256 0.000000000 0.000803968 12 1 0.000874226 0.000000000 -0.000027189 13 6 0.006395142 0.000000000 0.000261635 14 8 -0.002472507 0.000000000 -0.002125340 15 1 0.000296580 0.000000000 0.000272380 16 1 0.000170295 0.000000000 -0.000514476 17 1 -0.000852285 0.000000000 -0.000073128 18 1 0.000250667 0.000472488 0.000089520 19 1 0.000250667 -0.000472488 0.000089520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395142 RMS 0.001554668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004476404 RMS 0.000819904 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-1.02D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 8.4853D-01 2.9037D-01 Trust test= 1.21D+00 RLast= 9.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01509 0.01996 0.02188 0.02613 0.02633 Eigenvalues --- 0.02633 0.02676 0.02753 0.02775 0.02789 Eigenvalues --- 0.02822 0.02855 0.02860 0.02875 0.10161 Eigenvalues --- 0.10704 0.14988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16252 0.21703 Eigenvalues --- 0.22616 0.22906 0.24600 0.24867 0.25000 Eigenvalues --- 0.25153 0.25348 0.31987 0.32165 0.32865 Eigenvalues --- 0.32913 0.33261 0.33428 0.33688 0.40093 Eigenvalues --- 0.45817 0.49686 0.50196 0.50545 0.52749 Eigenvalues --- 0.53150 0.55119 0.56183 0.56886 0.61850 Eigenvalues --- 1.01728 RFO step: Lambda=-1.20298924D-04 EMin= 1.50929612D-02 Quartic linear search produced a step of 0.07175. Iteration 1 RMS(Cart)= 0.00287333 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68806 0.00203 0.00092 0.00466 0.00558 2.69364 R2 2.05225 0.00084 -0.00084 0.00277 0.00193 2.05418 R3 2.06432 0.00047 -0.00049 0.00154 0.00105 2.06537 R4 2.06432 0.00047 -0.00049 0.00154 0.00105 2.06537 R5 2.58587 0.00040 -0.00024 0.00087 0.00063 2.58650 R6 2.62869 -0.00129 0.00061 -0.00217 -0.00156 2.62713 R7 2.65694 0.00047 0.00129 0.00114 0.00243 2.65937 R8 2.65356 -0.00025 0.00131 -0.00046 0.00085 2.65441 R9 2.04991 0.00053 -0.00070 0.00177 0.00107 2.05098 R10 2.64830 -0.00291 0.00064 -0.00523 -0.00459 2.64372 R11 2.77092 0.00448 0.00289 0.00890 0.01179 2.78271 R12 2.62914 -0.00066 0.00083 -0.00113 -0.00029 2.62884 R13 2.04827 0.00072 -0.00044 0.00224 0.00180 2.05007 R14 2.63356 -0.00086 0.00110 -0.00148 -0.00038 2.63318 R15 2.04856 0.00082 -0.00071 0.00267 0.00196 2.05052 R16 2.57079 -0.00083 -0.00060 -0.00144 -0.00204 2.56875 R17 1.83469 0.00028 0.00008 0.00051 0.00060 1.83529 R18 2.31129 -0.00318 -0.00008 -0.00319 -0.00327 2.30801 R19 2.09928 -0.00029 -0.00063 -0.00070 -0.00134 2.09795 A1 1.85065 -0.00013 -0.00011 -0.00106 -0.00116 1.84948 A2 1.93565 -0.00030 -0.00061 -0.00180 -0.00242 1.93323 A3 1.93565 -0.00030 -0.00061 -0.00180 -0.00242 1.93323 A4 1.91323 0.00022 0.00090 0.00138 0.00228 1.91550 A5 1.91323 0.00022 0.00090 0.00138 0.00228 1.91550 A6 1.91445 0.00029 -0.00040 0.00186 0.00145 1.91590 A7 2.03518 -0.00066 -0.00055 -0.00294 -0.00349 2.03169 A8 2.20273 -0.00023 0.00089 -0.00157 -0.00069 2.20204 A9 1.98649 0.00047 -0.00149 0.00183 0.00034 1.98683 A10 2.09397 -0.00024 0.00060 -0.00026 0.00034 2.09431 A11 2.08979 -0.00062 -0.00148 -0.00241 -0.00388 2.08591 A12 2.11127 0.00044 0.00090 0.00208 0.00298 2.11424 A13 2.08212 0.00017 0.00058 0.00033 0.00091 2.08303 A14 2.09638 0.00109 0.00126 0.00354 0.00480 2.10118 A15 2.07197 -0.00034 -0.00103 -0.00095 -0.00198 2.06999 A16 2.11484 -0.00074 -0.00023 -0.00259 -0.00282 2.11202 A17 2.09330 -0.00009 -0.00006 -0.00083 -0.00089 2.09242 A18 2.08002 -0.00047 -0.00132 -0.00274 -0.00406 2.07596 A19 2.10986 0.00055 0.00137 0.00357 0.00494 2.11481 A20 2.09650 -0.00018 -0.00074 -0.00069 -0.00144 2.09506 A21 2.12024 0.00018 0.00085 0.00096 0.00181 2.12205 A22 2.06644 0.00000 -0.00011 -0.00027 -0.00037 2.06607 A23 2.09643 0.00004 0.00042 0.00064 0.00106 2.09749 A24 2.10020 -0.00045 -0.00038 -0.00200 -0.00239 2.09781 A25 2.08656 0.00041 -0.00004 0.00136 0.00132 2.08788 A26 1.86913 0.00052 -0.00039 0.00348 0.00309 1.87222 A27 2.17773 0.00093 -0.00160 0.00511 0.00351 2.18124 A28 2.00504 -0.00017 -0.00112 -0.00007 -0.00119 2.00385 A29 2.10041 -0.00076 0.00272 -0.00503 -0.00231 2.09810 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06586 0.00002 0.00069 0.00006 0.00074 -1.06512 D3 1.06586 -0.00002 -0.00069 -0.00006 -0.00074 1.06512 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 0.004476 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.009930 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-6.539253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023884 0.000000 0.009750 2 8 0 -0.043507 0.000000 1.435028 3 6 0 1.173896 0.000000 2.060578 4 6 0 2.416568 0.000000 1.437302 5 6 0 3.583138 0.000000 2.219711 6 6 0 3.498682 0.000000 3.616153 7 6 0 2.252913 0.000000 4.235253 8 6 0 1.091447 0.000000 3.465439 9 8 0 -0.121471 0.000000 4.079109 10 1 0 -0.797421 0.000000 3.381752 11 1 0 2.155342 0.000000 5.315945 12 1 0 4.414601 0.000000 4.197524 13 6 0 4.888722 0.000000 1.538655 14 8 0 5.972311 0.000000 2.102149 15 1 0 4.835713 0.000000 0.429734 16 1 0 2.501735 0.000000 0.355314 17 1 0 -1.064753 0.000000 -0.303642 18 1 0 0.476432 0.894046 -0.370903 19 1 0 0.476432 -0.894046 -0.370903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425413 0.000000 3 C 2.374989 1.368716 0.000000 4 C 2.827315 2.460076 1.390218 0.000000 5 C 4.230194 3.710564 2.414491 1.404653 0.000000 6 C 5.041292 4.159857 2.797221 2.432769 1.398994 7 C 4.799863 3.621436 2.427651 2.802733 2.414934 8 C 3.631219 2.326089 1.407279 2.422661 2.785743 9 O 4.070529 2.645230 2.398425 3.663439 4.145056 10 H 3.459590 2.087611 2.373098 3.756410 4.532067 11 H 5.736265 4.460544 3.400096 3.887430 3.409584 12 H 6.102262 5.244627 3.881843 3.407486 2.145477 13 C 5.145022 4.933317 3.751310 2.474230 1.472544 14 O 6.350786 6.052695 4.798594 3.617365 2.392063 15 H 4.877712 4.981707 4.008559 2.620582 2.184711 16 H 2.549150 2.764786 2.161268 1.085334 2.155322 17 H 1.087025 2.016412 3.255931 3.892362 5.288687 18 H 1.092946 2.081115 2.682885 2.798758 4.142731 19 H 1.092946 2.081115 2.682885 2.798758 4.142731 6 7 8 9 10 6 C 0.000000 7 C 1.391124 0.000000 8 C 2.411949 1.393419 0.000000 9 O 3.649635 2.379512 1.359323 0.000000 10 H 4.302492 3.167490 1.890720 0.971192 0.000000 11 H 2.166530 1.085088 2.134536 2.591069 3.529859 12 H 1.084850 2.162018 3.402837 4.537617 5.275476 13 C 2.499642 3.770826 4.258144 5.617467 5.977393 14 O 2.900181 4.287663 5.067681 6.406446 6.889604 15 H 3.455563 4.599220 4.820273 6.155616 6.359764 16 H 3.409836 3.887909 3.414936 4.554982 4.477026 17 H 6.015791 5.622141 4.342254 4.483111 3.695078 18 H 5.082315 5.017157 3.986863 4.578145 4.062566 19 H 5.082315 5.017157 3.986863 4.578145 4.062566 11 12 13 14 15 11 H 0.000000 12 H 2.520936 0.000000 13 C 4.662540 2.700810 0.000000 14 O 4.989763 2.610949 1.221348 0.000000 15 H 5.573099 3.791249 1.110187 2.022084 0.000000 16 H 4.972710 4.292043 2.664207 3.885400 2.335164 17 H 6.476787 7.091108 6.232008 7.436942 5.945868 18 H 5.996523 6.097459 4.890197 6.092617 4.521467 19 H 5.996523 6.097459 4.890197 6.092617 4.521467 16 17 18 19 16 H 0.000000 17 H 3.626853 0.000000 18 H 2.329927 1.783002 0.000000 19 H 2.329927 1.783002 1.788092 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 2.743812 1.595028 0.000000 2 8 0 2.361038 0.221970 0.000000 3 6 0 1.016700 -0.035204 0.000000 4 6 0 0.000000 0.912967 0.000000 5 6 0 -1.339763 0.490965 0.000000 6 6 0 -1.652206 -0.872693 0.000000 7 6 0 -0.631357 -1.817729 0.000000 8 6 0 0.699959 -1.406374 0.000000 9 8 0 1.690817 -2.336945 0.000000 10 1 0 2.535873 -1.858307 0.000000 11 1 0 -0.842248 -2.882126 0.000000 12 1 0 -2.694827 -1.172427 0.000000 13 6 0 -2.400544 1.512302 0.000000 14 8 0 -3.599004 1.276964 0.000000 15 1 0 -2.037221 2.561355 0.000000 16 1 0 0.223157 1.975112 0.000000 17 1 0 3.830812 1.602435 0.000000 18 1 0 2.371024 2.101232 -0.894046 19 1 0 2.371024 2.101232 0.894046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8830126 0.7760885 0.5515109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.8742639963 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001380 Ang= -0.16 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RHF) = -532.324731066 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23834170D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2429003364 words. Actual scratch disk usage= 2233024100 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8045600956D-01 E2= -0.2403934796D+00 alpha-beta T2 = 0.4153491718D+00 E2= -0.1318274810D+01 beta-beta T2 = 0.8045600956D-01 E2= -0.2403934796D+00 ANorm= 0.1255492410D+01 E2 = -0.1799061769D+01 EUMP2 = -0.53412379283462D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=6.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.02D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.22D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-06 Max=5.72D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.92D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.23D-07 Max=1.24D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.99D-08 Max=7.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=3.18D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.17D-09 Max=5.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=4.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.40D-10 Max=1.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.41D-11 Max=2.72D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.16D-11 Max=4.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000214937 0.000000000 -0.000697618 2 8 -0.000308743 0.000000000 0.000419141 3 6 0.000652807 0.000000000 0.000040653 4 6 0.000123202 0.000000000 0.000542958 5 6 -0.001848554 0.000000000 0.001487522 6 6 -0.000071076 0.000000000 -0.001342577 7 6 -0.000364932 0.000000000 -0.000745419 8 6 0.000682892 0.000000000 0.000426763 9 8 -0.000042995 0.000000000 -0.000175975 10 1 0.000095473 0.000000000 0.000084655 11 1 -0.000036202 0.000000000 0.000101842 12 1 0.000093386 0.000000000 0.000063265 13 6 0.002229641 0.000000000 0.000460930 14 8 -0.001240647 0.000000000 -0.000593185 15 1 -0.000088369 0.000000000 -0.000232287 16 1 0.000134052 0.000000000 -0.000012817 17 1 -0.000073252 0.000000000 0.000039582 18 1 -0.000075811 0.000055939 0.000066284 19 1 -0.000075811 -0.000055939 0.000066284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229641 RMS 0.000555327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421836 RMS 0.000295950 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= -7.98D-05 DEPred=-6.54D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1152D-02 Trust test= 1.22D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01509 0.01996 0.02188 0.02613 0.02633 Eigenvalues --- 0.02633 0.02677 0.02753 0.02776 0.02789 Eigenvalues --- 0.02822 0.02855 0.02860 0.02875 0.10278 Eigenvalues --- 0.10718 0.14303 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16427 0.21354 Eigenvalues --- 0.22538 0.22962 0.24522 0.24880 0.24996 Eigenvalues --- 0.25105 0.25904 0.32060 0.32405 0.32865 Eigenvalues --- 0.32889 0.33264 0.33420 0.33780 0.36403 Eigenvalues --- 0.45295 0.49703 0.50223 0.50597 0.52753 Eigenvalues --- 0.53252 0.55201 0.56421 0.56941 0.57136 Eigenvalues --- 0.97901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.09413816D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28176 -0.28176 Iteration 1 RMS(Cart)= 0.00155442 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 9.38D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69364 0.00052 0.00157 0.00048 0.00205 2.69569 R2 2.05418 0.00006 0.00054 -0.00041 0.00013 2.05431 R3 2.06537 -0.00001 0.00030 -0.00039 -0.00010 2.06527 R4 2.06537 -0.00001 0.00030 -0.00039 -0.00010 2.06527 R5 2.58650 0.00033 0.00018 0.00065 0.00083 2.58733 R6 2.62713 -0.00046 -0.00044 -0.00043 -0.00087 2.62626 R7 2.65937 -0.00018 0.00068 -0.00046 0.00022 2.65959 R8 2.65441 -0.00070 0.00024 -0.00139 -0.00115 2.65326 R9 2.05098 0.00002 0.00030 -0.00028 0.00002 2.05101 R10 2.64372 -0.00142 -0.00129 -0.00194 -0.00323 2.64048 R11 2.78271 0.00097 0.00332 0.00063 0.00395 2.78666 R12 2.62884 -0.00030 -0.00008 -0.00033 -0.00041 2.62843 R13 2.05007 0.00011 0.00051 -0.00010 0.00040 2.05047 R14 2.63318 -0.00085 -0.00011 -0.00145 -0.00156 2.63162 R15 2.05052 0.00010 0.00055 -0.00018 0.00037 2.05089 R16 2.56875 -0.00009 -0.00058 0.00016 -0.00041 2.56834 R17 1.83529 -0.00013 0.00017 -0.00042 -0.00026 1.83503 R18 2.30801 -0.00137 -0.00092 -0.00100 -0.00192 2.30609 R19 2.09795 0.00024 -0.00038 0.00115 0.00078 2.09872 A1 1.84948 -0.00011 -0.00033 -0.00096 -0.00129 1.84819 A2 1.93323 -0.00005 -0.00068 0.00019 -0.00049 1.93274 A3 1.93323 -0.00005 -0.00068 0.00019 -0.00049 1.93274 A4 1.91550 0.00002 0.00064 -0.00037 0.00027 1.91577 A5 1.91550 0.00002 0.00064 -0.00037 0.00027 1.91577 A6 1.91590 0.00016 0.00041 0.00123 0.00163 1.91754 A7 2.03169 0.00015 -0.00098 0.00126 0.00028 2.03196 A8 2.20204 0.00022 -0.00019 0.00125 0.00106 2.20310 A9 1.98683 -0.00006 0.00010 -0.00089 -0.00079 1.98604 A10 2.09431 -0.00016 0.00010 -0.00036 -0.00027 2.09405 A11 2.08591 -0.00009 -0.00109 0.00010 -0.00099 2.08492 A12 2.11424 0.00018 0.00084 0.00085 0.00169 2.11593 A13 2.08303 -0.00009 0.00026 -0.00096 -0.00070 2.08233 A14 2.10118 0.00029 0.00135 0.00028 0.00164 2.10281 A15 2.06999 -0.00005 -0.00056 0.00015 -0.00041 2.06958 A16 2.11202 -0.00025 -0.00080 -0.00043 -0.00123 2.11079 A17 2.09242 -0.00001 -0.00025 -0.00009 -0.00034 2.09207 A18 2.07596 0.00001 -0.00114 0.00072 -0.00043 2.07554 A19 2.11481 0.00000 0.00139 -0.00063 0.00077 2.11557 A20 2.09506 0.00000 -0.00040 0.00013 -0.00028 2.09478 A21 2.12205 0.00003 0.00051 0.00009 0.00060 2.12265 A22 2.06607 -0.00003 -0.00010 -0.00021 -0.00032 2.06575 A23 2.09749 -0.00003 0.00030 -0.00006 0.00024 2.09773 A24 2.09781 -0.00007 -0.00067 0.00002 -0.00065 2.09716 A25 2.08788 0.00010 0.00037 0.00004 0.00041 2.08829 A26 1.87222 -0.00002 0.00087 -0.00088 -0.00001 1.87221 A27 2.18124 -0.00002 0.00099 -0.00097 0.00001 2.18125 A28 2.00385 -0.00007 -0.00034 -0.00057 -0.00090 2.00294 A29 2.09810 0.00009 -0.00065 0.00154 0.00089 2.09899 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06512 -0.00007 0.00021 -0.00091 -0.00070 -1.06582 D3 1.06512 0.00007 -0.00021 0.00091 0.00070 1.06582 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 0.001422 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.005100 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-8.899445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025460 0.000000 0.009050 2 8 0 -0.043540 0.000000 1.435435 3 6 0 1.174764 0.000000 2.060193 4 6 0 2.417176 0.000000 1.437424 5 6 0 3.582278 0.000000 2.220929 6 6 0 3.498489 0.000000 3.615698 7 6 0 2.252953 0.000000 4.234779 8 6 0 1.092341 0.000000 3.465172 9 8 0 -0.120766 0.000000 4.077985 10 1 0 -0.796179 0.000000 3.380297 11 1 0 2.154787 0.000000 5.315616 12 1 0 4.415071 0.000000 4.196423 13 6 0 4.890275 0.000000 1.539980 14 8 0 5.972506 0.000000 2.103879 15 1 0 4.837157 0.000000 0.430654 16 1 0 2.504433 0.000000 0.355592 17 1 0 -1.067138 0.000000 -0.301881 18 1 0 0.473874 0.894518 -0.371639 19 1 0 0.473874 -0.894518 -0.371639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426499 0.000000 3 C 2.376494 1.369156 0.000000 4 C 2.829615 2.460717 1.389759 0.000000 5 C 4.231805 3.709926 2.412873 1.404044 0.000000 6 C 5.042433 4.159269 2.796300 2.431896 1.397284 7 C 4.800828 3.620802 2.427203 2.802171 2.413026 8 C 3.632390 2.325954 1.407395 2.422179 2.783509 9 O 4.070051 2.643679 2.397891 3.662474 4.142606 10 H 3.458224 2.085415 2.372191 3.755051 4.529350 11 H 5.736995 4.459647 3.399739 3.887059 3.408052 12 H 6.103474 5.244260 3.881116 3.406414 2.143856 13 C 5.148611 4.934922 3.751752 2.475224 1.474635 14 O 6.353259 6.053067 4.797940 3.617254 2.393092 15 H 4.880859 4.983050 4.008555 2.621048 2.186277 16 H 2.553517 2.767351 2.161871 1.085345 2.154352 17 H 1.087094 2.016438 3.256612 3.894308 5.289767 18 H 1.092895 2.081680 2.684253 2.801659 4.145328 19 H 1.092895 2.081680 2.684253 2.801659 4.145328 6 7 8 9 10 6 C 0.000000 7 C 1.390907 0.000000 8 C 2.410851 1.392592 0.000000 9 O 3.648659 2.378891 1.359106 0.000000 10 H 4.301114 3.166598 1.890426 0.971057 0.000000 11 H 2.166854 1.085286 2.133760 2.590342 3.528974 12 H 1.085063 2.162458 3.402243 4.537382 5.274768 13 C 2.499135 3.770598 4.258012 5.617117 5.976832 14 O 2.899372 4.286701 5.066470 6.405080 6.887984 15 H 3.454930 4.598856 4.819953 6.155000 6.358841 16 H 3.408290 3.887330 3.415186 4.554985 4.476928 17 H 6.016011 5.621769 4.342125 4.480943 3.692134 18 H 5.084026 5.018403 3.987955 4.577435 4.060815 19 H 5.084026 5.018403 3.987955 4.577435 4.060815 11 12 13 14 15 11 H 0.000000 12 H 2.522197 0.000000 13 C 4.662438 2.698612 0.000000 14 O 4.989011 2.608513 1.220330 0.000000 15 H 5.572967 3.789350 1.110597 2.022053 0.000000 16 H 4.972333 4.289816 2.663647 3.883817 2.333931 17 H 6.475884 7.091499 6.235642 7.439373 5.949564 18 H 5.997541 6.099211 4.894798 6.096171 4.525712 19 H 5.997541 6.099211 4.894798 6.096171 4.525712 16 17 18 19 16 H 0.000000 17 H 3.631583 0.000000 18 H 2.334994 1.783184 0.000000 19 H 2.334994 1.783184 1.789035 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 2.746462 1.594015 0.000000 2 8 0 2.361244 0.220514 0.000000 3 6 0 1.016143 -0.035009 0.000000 4 6 0 0.000000 0.913085 0.000000 5 6 0 -1.338863 0.490253 0.000000 6 6 0 -1.652122 -0.871463 0.000000 7 6 0 -0.631940 -1.816900 0.000000 8 6 0 0.698693 -1.406135 0.000000 9 8 0 1.689533 -2.336407 0.000000 10 1 0 2.534395 -1.857700 0.000000 11 1 0 -0.842806 -2.881504 0.000000 12 1 0 -2.695338 -1.169896 0.000000 13 6 0 -2.401506 1.512672 0.000000 14 8 0 -3.598889 1.277130 0.000000 15 1 0 -2.037466 2.561910 0.000000 16 1 0 0.221612 1.975564 0.000000 17 1 0 3.833548 1.598317 0.000000 18 1 0 2.374868 2.100153 -0.894518 19 1 0 2.374868 2.100153 0.894518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8840388 0.7759293 0.5515206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9186881821 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RHF) = -532.324895848 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23913717D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2429003364 words. Actual scratch disk usage= 2233024100 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8042692461D-01 E2= -0.2403695959D+00 alpha-beta T2 = 0.4152091166D+00 E2= -0.1318167077D+01 beta-beta T2 = 0.8042692461D-01 E2= -0.2403695959D+00 ANorm= 0.1255413464D+01 E2 = -0.1798906268D+01 EUMP2 = -0.53412380211623D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-03 Max=7.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.97D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-04 Max=6.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-06 Max=5.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.21D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-07 Max=2.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.95D-08 Max=7.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.20D-09 Max=5.88D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=4.64D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.70D-10 Max=1.70D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.14D-10 Max=6.88D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.94D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.21D-11 Max=3.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000077046 0.000000000 0.000021664 2 8 -0.000009537 0.000000000 -0.000037091 3 6 0.000054795 0.000000000 0.000013076 4 6 0.000041352 0.000000000 0.000189441 5 6 -0.000193441 0.000000000 0.000005459 6 6 0.000172424 0.000000000 -0.000248679 7 6 -0.000192208 0.000000000 -0.000037843 8 6 0.000255646 0.000000000 -0.000018475 9 8 -0.000119649 0.000000000 0.000067440 10 1 0.000005034 0.000000000 -0.000002842 11 1 0.000021266 0.000000000 -0.000020353 12 1 -0.000062085 0.000000000 0.000064557 13 6 0.000273514 0.000000000 0.000160086 14 8 -0.000227712 0.000000000 -0.000076990 15 1 -0.000049690 0.000000000 -0.000059390 16 1 -0.000019001 0.000000000 -0.000046332 17 1 0.000000831 0.000000000 -0.000029269 18 1 -0.000014292 -0.000014239 0.000027772 19 1 -0.000014292 0.000014239 0.000027772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273514 RMS 0.000091714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237520 RMS 0.000060005 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= -9.28D-06 DEPred=-8.90D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3380D-02 Trust test= 1.04D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01509 0.01996 0.02188 0.02613 0.02633 Eigenvalues --- 0.02633 0.02677 0.02753 0.02776 0.02789 Eigenvalues --- 0.02822 0.02855 0.02860 0.02875 0.10286 Eigenvalues --- 0.10729 0.14308 0.15850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16192 0.16526 0.20977 Eigenvalues --- 0.22463 0.23149 0.24448 0.24901 0.24937 Eigenvalues --- 0.25193 0.27073 0.31914 0.32379 0.32863 Eigenvalues --- 0.32865 0.33270 0.33502 0.34219 0.36497 Eigenvalues --- 0.45069 0.49305 0.50216 0.50448 0.51010 Eigenvalues --- 0.53230 0.53878 0.55217 0.56550 0.58075 Eigenvalues --- 0.95687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.99602298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03676 -0.03121 -0.00556 Iteration 1 RMS(Cart)= 0.00105036 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69569 -0.00005 0.00011 -0.00013 -0.00002 2.69567 R2 2.05431 0.00001 0.00002 0.00002 0.00004 2.05435 R3 2.06527 -0.00003 0.00000 -0.00009 -0.00009 2.06519 R4 2.06527 -0.00003 0.00000 -0.00009 -0.00009 2.06519 R5 2.58733 -0.00004 0.00003 -0.00008 -0.00004 2.58729 R6 2.62626 -0.00012 -0.00004 -0.00023 -0.00027 2.62600 R7 2.65959 -0.00005 0.00002 -0.00012 -0.00010 2.65949 R8 2.65326 -0.00018 -0.00004 -0.00035 -0.00039 2.65287 R9 2.05101 0.00004 0.00001 0.00014 0.00014 2.05115 R10 2.64048 -0.00015 -0.00014 -0.00027 -0.00042 2.64007 R11 2.78666 -0.00001 0.00021 -0.00007 0.00014 2.78680 R12 2.62843 0.00006 -0.00002 0.00011 0.00010 2.62853 R13 2.05047 -0.00002 0.00002 -0.00006 -0.00003 2.05044 R14 2.63162 -0.00016 -0.00006 -0.00029 -0.00035 2.63127 R15 2.05089 -0.00002 0.00002 -0.00007 -0.00004 2.05085 R16 2.56834 0.00013 -0.00003 0.00027 0.00024 2.56858 R17 1.83503 0.00000 -0.00001 -0.00001 -0.00001 1.83502 R18 2.30609 -0.00024 -0.00009 -0.00024 -0.00033 2.30576 R19 2.09872 0.00006 0.00002 0.00021 0.00023 2.09896 A1 1.84819 0.00005 -0.00005 0.00036 0.00030 1.84850 A2 1.93274 -0.00003 -0.00003 -0.00020 -0.00023 1.93251 A3 1.93274 -0.00003 -0.00003 -0.00020 -0.00023 1.93251 A4 1.91577 0.00000 0.00002 -0.00002 0.00000 1.91577 A5 1.91577 0.00000 0.00002 -0.00002 0.00000 1.91577 A6 1.91754 0.00002 0.00007 0.00009 0.00016 1.91770 A7 2.03196 -0.00022 -0.00001 -0.00090 -0.00091 2.03105 A8 2.20310 -0.00013 0.00004 -0.00052 -0.00048 2.20261 A9 1.98604 0.00012 -0.00003 0.00049 0.00046 1.98651 A10 2.09405 0.00001 -0.00001 0.00003 0.00002 2.09407 A11 2.08492 0.00004 -0.00006 0.00013 0.00007 2.08499 A12 2.11593 -0.00004 0.00008 -0.00021 -0.00013 2.11580 A13 2.08233 0.00001 -0.00002 0.00008 0.00006 2.08239 A14 2.10281 0.00000 0.00009 -0.00005 0.00004 2.10285 A15 2.06958 0.00002 -0.00003 0.00011 0.00008 2.06967 A16 2.11079 -0.00002 -0.00006 -0.00006 -0.00012 2.11067 A17 2.09207 -0.00002 -0.00002 -0.00005 -0.00007 2.09200 A18 2.07554 0.00010 -0.00004 0.00062 0.00059 2.07612 A19 2.11557 -0.00008 0.00006 -0.00057 -0.00051 2.11506 A20 2.09478 0.00000 -0.00002 0.00008 0.00006 2.09485 A21 2.12265 -0.00002 0.00003 -0.00017 -0.00014 2.12251 A22 2.06575 0.00002 -0.00001 0.00009 0.00008 2.06583 A23 2.09773 -0.00004 0.00001 -0.00014 -0.00012 2.09761 A24 2.09716 0.00002 -0.00004 0.00008 0.00005 2.09721 A25 2.08829 0.00002 0.00002 0.00005 0.00007 2.08837 A26 1.87221 -0.00001 0.00002 -0.00008 -0.00006 1.87215 A27 2.18125 -0.00002 0.00002 -0.00011 -0.00009 2.18116 A28 2.00294 -0.00004 -0.00004 -0.00025 -0.00029 2.00265 A29 2.09899 0.00006 0.00002 0.00037 0.00039 2.09938 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06582 0.00001 -0.00002 0.00008 0.00006 -1.06577 D3 1.06582 -0.00001 0.00002 -0.00008 -0.00006 1.06577 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 0.000238 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003576 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-4.457719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024081 0.000000 0.009177 2 8 0 -0.043824 0.000000 1.435527 3 6 0 1.174299 0.000000 2.060588 4 6 0 2.416444 0.000000 1.437602 5 6 0 3.581605 0.000000 2.220647 6 6 0 3.498299 0.000000 3.615224 7 6 0 2.252880 0.000000 4.234657 8 6 0 1.092171 0.000000 3.465533 9 8 0 -0.120894 0.000000 4.078712 10 1 0 -0.796438 0.000000 3.381160 11 1 0 2.155152 0.000000 5.315510 12 1 0 4.414721 0.000000 4.196169 13 6 0 4.889523 0.000000 1.539385 14 8 0 5.971666 0.000000 2.103074 15 1 0 4.835838 0.000000 0.429963 16 1 0 2.503322 0.000000 0.355663 17 1 0 -1.065321 0.000000 -0.303291 18 1 0 0.475766 0.894531 -0.370676 19 1 0 0.475766 -0.894531 -0.370676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426487 0.000000 3 C 2.375795 1.369133 0.000000 4 C 2.827819 2.460269 1.389617 0.000000 5 C 4.229843 3.709467 2.412621 1.403837 0.000000 6 C 5.040907 4.159052 2.796045 2.431553 1.397064 7 C 4.799920 3.620770 2.426915 2.801833 2.412830 8 C 3.632136 2.326243 1.407344 2.422025 2.783348 9 O 4.070687 2.644308 2.397989 3.662451 4.142573 10 H 3.459307 2.086124 2.372281 3.755001 4.529244 11 H 5.736395 4.459794 3.399499 3.886701 3.407778 12 H 6.101956 5.244021 3.880855 3.406288 2.144008 13 C 5.146361 4.934440 3.751604 2.475172 1.474709 14 O 6.350857 6.052416 4.797555 3.616967 2.392951 15 H 4.878101 4.982194 4.008217 2.620840 2.186241 16 H 2.551042 2.766597 2.161728 1.085421 2.154265 17 H 1.087114 2.016666 3.256350 3.892736 5.288117 18 H 1.092850 2.081473 2.683128 2.799337 4.142629 19 H 1.092850 2.081473 2.683128 2.799337 4.142629 6 7 8 9 10 6 C 0.000000 7 C 1.390958 0.000000 8 C 2.410780 1.392407 0.000000 9 O 3.648751 2.378891 1.359233 0.000000 10 H 4.301110 3.166512 1.890492 0.971049 0.000000 11 H 2.166799 1.085263 2.133623 2.590378 3.528965 12 H 1.085046 2.162183 3.401936 4.537136 5.274506 13 C 2.498922 3.770461 4.257925 5.617157 5.976812 14 O 2.898990 4.286375 5.066139 6.404876 6.887723 15 H 3.454693 4.598627 4.819723 6.154881 6.358624 16 H 3.408037 3.887070 3.415060 4.554954 4.476834 17 H 6.015096 5.621692 4.342672 4.482620 3.694249 18 H 5.081662 5.016713 3.987059 4.577471 4.061399 19 H 5.081662 5.016713 3.987059 4.577471 4.061399 11 12 13 14 15 11 H 0.000000 12 H 2.521622 0.000000 13 C 4.662178 2.698877 0.000000 14 O 4.988540 2.608663 1.220155 0.000000 15 H 5.572670 3.789677 1.110721 2.022228 0.000000 16 H 4.972053 4.289864 2.663672 3.883665 2.333699 17 H 6.476293 7.090556 6.233427 7.437054 5.946539 18 H 5.996102 6.096853 4.891806 6.092991 4.522326 19 H 5.996102 6.096853 4.891806 6.092991 4.522326 16 17 18 19 16 H 0.000000 17 H 3.628971 0.000000 18 H 2.332110 1.783164 0.000000 19 H 2.332110 1.783164 1.789062 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 2.744124 1.595641 0.000000 2 8 0 2.361172 0.221518 0.000000 3 6 0 1.016282 -0.034993 0.000000 4 6 0 0.000000 0.912744 0.000000 5 6 0 -1.338587 0.489727 0.000000 6 6 0 -1.651599 -0.871820 0.000000 7 6 0 -0.631174 -1.817071 0.000000 8 6 0 0.699220 -1.406156 0.000000 9 8 0 1.690363 -2.336290 0.000000 10 1 0 2.535081 -1.857345 0.000000 11 1 0 -0.841952 -2.881668 0.000000 12 1 0 -2.694580 -1.171012 0.000000 13 6 0 -2.401557 1.511911 0.000000 14 8 0 -3.598683 1.275971 0.000000 15 1 0 -2.037451 2.561257 0.000000 16 1 0 0.221495 1.975326 0.000000 17 1 0 3.831218 1.602063 0.000000 18 1 0 2.371558 2.100942 -0.894531 19 1 0 2.371558 2.100942 0.894531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837651 0.7762280 0.5516480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9612025419 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000198 Ang= -0.02 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RHF) = -532.324915198 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23936536D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 2429003364 words. Actual scratch disk usage= 2233024100 words. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8042164045D-01 E2= -0.2403689616D+00 alpha-beta T2 = 0.4151759858D+00 E2= -0.1318149377D+01 beta-beta T2 = 0.8042164045D-01 E2= -0.2403689616D+00 ANorm= 0.1255396060D+01 E2 = -0.1798887301D+01 EUMP2 = -0.53412380249905D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=7.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.96D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=9.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-04 Max=6.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.97D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-06 Max=5.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.21D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.95D-08 Max=7.04D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.20D-09 Max=6.03D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.73D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.15D-10 Max=6.88D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.97D-11 Max=2.53D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.21D-11 Max=3.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000023313 0.000000000 0.000021522 2 8 -0.000014844 0.000000000 -0.000028083 3 6 -0.000023307 0.000000000 0.000018722 4 6 0.000051066 0.000000000 0.000020200 5 6 0.000009287 0.000000000 -0.000051740 6 6 0.000084346 0.000000000 -0.000035990 7 6 -0.000076881 0.000000000 0.000036610 8 6 0.000069454 0.000000000 -0.000038725 9 8 -0.000051322 0.000000000 0.000019895 10 1 -0.000003265 0.000000000 -0.000000329 11 1 0.000013373 0.000000000 -0.000003574 12 1 -0.000025863 0.000000000 0.000022993 13 6 0.000027621 0.000000000 0.000031353 14 8 -0.000021846 0.000000000 -0.000015402 15 1 -0.000006883 0.000000000 -0.000004664 16 1 0.000004566 0.000000000 0.000026500 17 1 0.000005324 0.000000000 -0.000001373 18 1 -0.000008757 -0.000001787 -0.000008957 19 1 -0.000008757 0.000001787 -0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084346 RMS 0.000026058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120044 RMS 0.000022936 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.83D-07 DEPred=-4.46D-07 R= 8.59D-01 Trust test= 8.59D-01 RLast= 1.81D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01509 0.01996 0.02188 0.02613 0.02633 Eigenvalues --- 0.02633 0.02677 0.02753 0.02776 0.02789 Eigenvalues --- 0.02822 0.02855 0.02860 0.02875 0.10308 Eigenvalues --- 0.10728 0.14107 0.14729 0.16000 0.16000 Eigenvalues --- 0.16004 0.16058 0.16245 0.16301 0.21311 Eigenvalues --- 0.22448 0.23556 0.24263 0.24890 0.24974 Eigenvalues --- 0.25186 0.31733 0.32374 0.32621 0.32771 Eigenvalues --- 0.32865 0.33269 0.33651 0.35765 0.36736 Eigenvalues --- 0.44739 0.47260 0.50515 0.50739 0.51797 Eigenvalues --- 0.53273 0.54552 0.55768 0.56591 0.60660 Eigenvalues --- 0.93922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.92854878D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87318 0.18161 -0.08026 0.02547 Iteration 1 RMS(Cart)= 0.00031536 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69567 0.00000 -0.00003 0.00000 -0.00003 2.69564 R2 2.05435 0.00000 -0.00005 0.00005 0.00000 2.05435 R3 2.06519 0.00000 -0.00002 0.00001 -0.00001 2.06518 R4 2.06519 0.00000 -0.00002 0.00001 -0.00001 2.06518 R5 2.58729 0.00006 0.00004 0.00005 0.00009 2.58737 R6 2.62600 0.00005 0.00003 0.00003 0.00005 2.62605 R7 2.65949 -0.00001 -0.00004 -0.00001 -0.00004 2.65945 R8 2.65287 0.00000 -0.00003 0.00000 -0.00004 2.65283 R9 2.05115 -0.00003 -0.00004 0.00000 -0.00004 2.05110 R10 2.64007 0.00002 -0.00001 0.00001 0.00001 2.64007 R11 2.78680 -0.00001 -0.00010 0.00006 -0.00004 2.78675 R12 2.62853 0.00006 -0.00003 0.00013 0.00010 2.62863 R13 2.05044 -0.00001 -0.00002 -0.00001 -0.00003 2.05041 R14 2.63127 -0.00001 -0.00003 0.00000 -0.00004 2.63123 R15 2.05085 0.00000 -0.00002 0.00001 -0.00001 2.05084 R16 2.56858 0.00006 0.00000 0.00013 0.00012 2.56870 R17 1.83502 0.00000 -0.00003 0.00004 0.00001 1.83503 R18 2.30576 -0.00003 0.00002 -0.00006 -0.00004 2.30572 R19 2.09896 0.00001 0.00005 -0.00002 0.00003 2.09898 A1 1.84850 0.00000 -0.00008 0.00009 0.00001 1.84851 A2 1.93251 0.00001 0.00006 0.00000 0.00006 1.93257 A3 1.93251 0.00001 0.00006 0.00000 0.00006 1.93257 A4 1.91577 -0.00001 -0.00004 -0.00003 -0.00008 1.91570 A5 1.91577 -0.00001 -0.00004 -0.00003 -0.00008 1.91570 A6 1.91770 0.00000 0.00003 -0.00002 0.00001 1.91771 A7 2.03105 0.00012 0.00022 0.00009 0.00031 2.03136 A8 2.20261 0.00007 0.00014 0.00005 0.00018 2.20280 A9 1.98651 -0.00005 -0.00011 0.00002 -0.00009 1.98642 A10 2.09407 -0.00002 -0.00003 -0.00007 -0.00009 2.09397 A11 2.08499 0.00003 0.00004 0.00009 0.00013 2.08512 A12 2.11580 -0.00001 0.00003 -0.00009 -0.00005 2.11575 A13 2.08239 -0.00002 -0.00007 0.00000 -0.00007 2.08232 A14 2.10285 -0.00002 -0.00004 -0.00003 -0.00007 2.10279 A15 2.06967 0.00001 0.00002 0.00003 0.00005 2.06971 A16 2.11067 0.00001 0.00002 0.00000 0.00002 2.11069 A17 2.09200 -0.00001 0.00001 -0.00004 -0.00003 2.09198 A18 2.07612 0.00004 0.00001 0.00026 0.00026 2.07639 A19 2.11506 -0.00003 -0.00002 -0.00022 -0.00024 2.11482 A20 2.09485 0.00000 0.00001 0.00001 0.00003 2.09487 A21 2.12251 -0.00001 0.00000 -0.00011 -0.00011 2.12240 A22 2.06583 0.00001 -0.00002 0.00010 0.00008 2.06591 A23 2.09761 0.00002 0.00000 0.00003 0.00003 2.09764 A24 2.09721 -0.00002 0.00002 -0.00006 -0.00004 2.09717 A25 2.08837 0.00000 -0.00002 0.00003 0.00001 2.08837 A26 1.87215 0.00000 -0.00007 0.00010 0.00003 1.87217 A27 2.18116 0.00001 -0.00008 0.00012 0.00004 2.18120 A28 2.00265 -0.00001 0.00002 -0.00009 -0.00007 2.00258 A29 2.09938 0.00000 0.00006 -0.00003 0.00003 2.09941 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06577 -0.00001 -0.00006 0.00002 -0.00005 -1.06582 D3 1.06577 0.00001 0.00006 -0.00002 0.00005 1.06582 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 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.818415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.4073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4747 -DE/DX = 0.0 ! ! R12 R(6,7) 1.391 -DE/DX = 0.0001 ! ! R13 R(6,12) 1.085 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3924 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3592 -DE/DX = 0.0001 ! ! R17 R(9,10) 0.971 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2202 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1107 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.911 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.7246 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7246 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.7657 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.7657 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3709 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.2005 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 113.8184 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9811 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4614 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.2265 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.3121 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4845 -DE/DX = 0.0 ! ! A15 A(4,5,13) 118.5831 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.9324 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.8629 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.9532 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.184 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0259 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.6108 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.3633 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1842 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.1612 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6546 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.2661 -DE/DX = 0.0 ! ! A27 A(5,13,14) 124.9711 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.7435 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.2854 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.064 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.064 -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 -0.024081 0.000000 0.009177 2 8 0 -0.043824 0.000000 1.435527 3 6 0 1.174299 0.000000 2.060588 4 6 0 2.416444 0.000000 1.437602 5 6 0 3.581605 0.000000 2.220647 6 6 0 3.498299 0.000000 3.615224 7 6 0 2.252880 0.000000 4.234657 8 6 0 1.092171 0.000000 3.465533 9 8 0 -0.120894 0.000000 4.078712 10 1 0 -0.796438 0.000000 3.381160 11 1 0 2.155152 0.000000 5.315510 12 1 0 4.414721 0.000000 4.196169 13 6 0 4.889523 0.000000 1.539385 14 8 0 5.971666 0.000000 2.103074 15 1 0 4.835838 0.000000 0.429963 16 1 0 2.503322 0.000000 0.355663 17 1 0 -1.065321 0.000000 -0.303291 18 1 0 0.475766 0.894531 -0.370676 19 1 0 0.475766 -0.894531 -0.370676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426487 0.000000 3 C 2.375795 1.369133 0.000000 4 C 2.827819 2.460269 1.389617 0.000000 5 C 4.229843 3.709467 2.412621 1.403837 0.000000 6 C 5.040907 4.159052 2.796045 2.431553 1.397064 7 C 4.799920 3.620770 2.426915 2.801833 2.412830 8 C 3.632136 2.326243 1.407344 2.422025 2.783348 9 O 4.070687 2.644308 2.397989 3.662451 4.142573 10 H 3.459307 2.086124 2.372281 3.755001 4.529244 11 H 5.736395 4.459794 3.399499 3.886701 3.407778 12 H 6.101956 5.244021 3.880855 3.406288 2.144008 13 C 5.146361 4.934440 3.751604 2.475172 1.474709 14 O 6.350857 6.052416 4.797555 3.616967 2.392951 15 H 4.878101 4.982194 4.008217 2.620840 2.186241 16 H 2.551042 2.766597 2.161728 1.085421 2.154265 17 H 1.087114 2.016666 3.256350 3.892736 5.288117 18 H 1.092850 2.081473 2.683128 2.799337 4.142629 19 H 1.092850 2.081473 2.683128 2.799337 4.142629 6 7 8 9 10 6 C 0.000000 7 C 1.390958 0.000000 8 C 2.410780 1.392407 0.000000 9 O 3.648751 2.378891 1.359233 0.000000 10 H 4.301110 3.166512 1.890492 0.971049 0.000000 11 H 2.166799 1.085263 2.133623 2.590378 3.528965 12 H 1.085046 2.162183 3.401936 4.537136 5.274506 13 C 2.498922 3.770461 4.257925 5.617157 5.976812 14 O 2.898990 4.286375 5.066139 6.404876 6.887723 15 H 3.454693 4.598627 4.819723 6.154881 6.358624 16 H 3.408037 3.887070 3.415060 4.554954 4.476834 17 H 6.015096 5.621692 4.342672 4.482620 3.694249 18 H 5.081662 5.016713 3.987059 4.577471 4.061399 19 H 5.081662 5.016713 3.987059 4.577471 4.061399 11 12 13 14 15 11 H 0.000000 12 H 2.521622 0.000000 13 C 4.662178 2.698877 0.000000 14 O 4.988540 2.608663 1.220155 0.000000 15 H 5.572670 3.789677 1.110721 2.022228 0.000000 16 H 4.972053 4.289864 2.663672 3.883665 2.333699 17 H 6.476293 7.090556 6.233427 7.437054 5.946539 18 H 5.996102 6.096853 4.891806 6.092991 4.522326 19 H 5.996102 6.096853 4.891806 6.092991 4.522326 16 17 18 19 16 H 0.000000 17 H 3.628971 0.000000 18 H 2.332110 1.783164 0.000000 19 H 2.332110 1.783164 1.789062 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 2.744124 1.595641 0.000000 2 8 0 2.361172 0.221518 0.000000 3 6 0 1.016282 -0.034993 0.000000 4 6 0 0.000000 0.912744 0.000000 5 6 0 -1.338587 0.489727 0.000000 6 6 0 -1.651599 -0.871820 0.000000 7 6 0 -0.631174 -1.817071 0.000000 8 6 0 0.699220 -1.406156 0.000000 9 8 0 1.690363 -2.336290 0.000000 10 1 0 2.535081 -1.857345 0.000000 11 1 0 -0.841952 -2.881668 0.000000 12 1 0 -2.694580 -1.171012 0.000000 13 6 0 -2.401557 1.511911 0.000000 14 8 0 -3.598683 1.275971 0.000000 15 1 0 -2.037451 2.561257 0.000000 16 1 0 0.221495 1.975326 0.000000 17 1 0 3.831218 1.602063 0.000000 18 1 0 2.371558 2.100942 -0.894531 19 1 0 2.371558 2.100942 0.894531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837651 0.7762280 0.5516480 ********************************************************************** 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -20.61387 -20.60257 -20.55096 -11.33580 -11.32355 Alpha occ. eigenvalues -- -11.31751 -11.30801 -11.26669 -11.25465 -11.25001 Alpha occ. eigenvalues -- -11.24749 -1.44627 -1.41022 -1.38286 -1.16951 Alpha occ. eigenvalues -- -1.04864 -1.04188 -0.97118 -0.89559 -0.85164 Alpha occ. eigenvalues -- -0.79709 -0.76594 -0.71378 -0.70151 -0.68284 Alpha occ. eigenvalues -- -0.67346 -0.63836 -0.63150 -0.61442 -0.60370 Alpha occ. eigenvalues -- -0.58753 -0.56903 -0.54684 -0.53392 -0.52565 Alpha occ. eigenvalues -- -0.52154 -0.47348 -0.42682 -0.35326 -0.31957 Alpha virt. eigenvalues -- 0.05257 0.06622 0.07005 0.07626 0.08149 Alpha virt. eigenvalues -- 0.08355 0.09865 0.10169 0.10873 0.11740 Alpha virt. eigenvalues -- 0.11875 0.12221 0.14109 0.14343 0.14890 Alpha virt. eigenvalues -- 0.16806 0.17263 0.18052 0.18651 0.19198 Alpha virt. eigenvalues -- 0.19572 0.20206 0.20908 0.22644 0.22844 Alpha virt. eigenvalues -- 0.23489 0.23895 0.25640 0.26056 0.27024 Alpha virt. eigenvalues -- 0.27156 0.28479 0.28682 0.29647 0.29750 Alpha virt. eigenvalues -- 0.30496 0.31741 0.32344 0.33123 0.33693 Alpha virt. eigenvalues -- 0.33716 0.34387 0.34780 0.36358 0.36479 Alpha virt. eigenvalues -- 0.37429 0.38401 0.38800 0.40020 0.41066 Alpha virt. eigenvalues -- 0.41826 0.41891 0.42191 0.43707 0.45342 Alpha virt. eigenvalues -- 0.46959 0.47172 0.49323 0.50011 0.51732 Alpha virt. eigenvalues -- 0.53282 0.54714 0.55392 0.56570 0.60953 Alpha virt. eigenvalues -- 0.63246 0.64201 0.65554 0.65722 0.68441 Alpha virt. eigenvalues -- 0.69114 0.70084 0.70279 0.70763 0.72142 Alpha virt. eigenvalues -- 0.73422 0.74032 0.74713 0.76224 0.76267 Alpha virt. eigenvalues -- 0.78116 0.78984 0.79309 0.79395 0.82261 Alpha virt. eigenvalues -- 0.82418 0.85421 0.86351 0.87253 0.87503 Alpha virt. eigenvalues -- 0.89154 0.90476 0.90680 0.91795 0.93389 Alpha virt. eigenvalues -- 0.93482 0.96011 0.96581 0.97532 0.98967 Alpha virt. eigenvalues -- 0.99820 1.00351 1.00789 1.02376 1.04938 Alpha virt. eigenvalues -- 1.05268 1.07869 1.08235 1.09618 1.11580 Alpha virt. eigenvalues -- 1.13190 1.14608 1.14700 1.16851 1.20779 Alpha virt. eigenvalues -- 1.23231 1.23444 1.26259 1.26272 1.26396 Alpha virt. eigenvalues -- 1.29486 1.29993 1.32388 1.33378 1.33997 Alpha virt. eigenvalues -- 1.37328 1.37624 1.39615 1.41426 1.42356 Alpha virt. eigenvalues -- 1.42690 1.43433 1.45181 1.46206 1.47880 Alpha virt. eigenvalues -- 1.52698 1.53439 1.56192 1.57540 1.57543 Alpha virt. eigenvalues -- 1.58413 1.59478 1.63521 1.63927 1.65217 Alpha virt. eigenvalues -- 1.68543 1.72428 1.74968 1.77159 1.81371 Alpha virt. eigenvalues -- 1.82550 1.83194 1.87061 1.88474 1.88666 Alpha virt. eigenvalues -- 1.91186 1.94825 1.97629 2.00013 2.00745 Alpha virt. eigenvalues -- 2.01702 2.04862 2.05886 2.06803 2.10588 Alpha virt. eigenvalues -- 2.12074 2.14198 2.17478 2.17973 2.23432 Alpha virt. eigenvalues -- 2.26700 2.29563 2.32014 2.35360 2.36382 Alpha virt. eigenvalues -- 2.40399 2.43608 2.47823 2.48314 2.51852 Alpha virt. eigenvalues -- 2.53589 2.57990 2.62155 2.63940 2.66006 Alpha virt. eigenvalues -- 2.67257 2.68897 2.76626 2.81353 2.84505 Alpha virt. eigenvalues -- 2.85387 2.91178 2.91609 2.94104 2.97197 Alpha virt. eigenvalues -- 2.98774 3.01224 3.02069 3.03323 3.06770 Alpha virt. eigenvalues -- 3.08050 3.11550 3.12698 3.20059 3.23924 Alpha virt. eigenvalues -- 3.24054 3.26707 3.29594 3.30584 3.36493 Alpha virt. eigenvalues -- 3.38230 3.41943 3.43659 3.46476 3.47280 Alpha virt. eigenvalues -- 3.50503 3.52820 3.53582 3.54135 3.59066 Alpha virt. eigenvalues -- 3.61997 3.62612 3.64082 3.65824 3.69075 Alpha virt. eigenvalues -- 3.72105 3.72662 3.73888 3.74692 3.76732 Alpha virt. eigenvalues -- 3.80381 3.81697 3.82317 3.84344 3.87052 Alpha virt. eigenvalues -- 3.88841 3.93233 3.93830 3.96079 3.96374 Alpha virt. eigenvalues -- 3.98992 4.00150 4.01055 4.03115 4.04253 Alpha virt. eigenvalues -- 4.04475 4.08954 4.11671 4.14610 4.17513 Alpha virt. eigenvalues -- 4.19931 4.26108 4.29341 4.34481 4.35376 Alpha virt. eigenvalues -- 4.37650 4.38826 4.39748 4.44560 4.47627 Alpha virt. eigenvalues -- 4.54614 4.55170 4.58945 4.63769 4.85124 Alpha virt. eigenvalues -- 4.89340 5.07898 5.22934 5.29387 5.54551 Alpha virt. eigenvalues -- 5.60626 5.61702 5.70578 5.80036 6.01737 Alpha virt. eigenvalues -- 6.16473 6.41353 6.57685 6.60390 7.35149 Alpha virt. eigenvalues -- 7.38565 7.41910 7.46260 7.53784 7.56890 Alpha virt. eigenvalues -- 7.57429 7.57849 7.62825 7.77973 7.81004 Alpha virt. eigenvalues -- 7.84514 7.90300 7.98875 8.06792 24.86584 Alpha virt. eigenvalues -- 25.10943 25.14261 25.18871 25.22701 25.30671 Alpha virt. eigenvalues -- 25.31939 25.34959 51.68755 51.71320 51.76743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813813 0.177841 -0.011095 -0.216268 -0.074619 0.004447 2 O 0.177841 8.844750 0.288641 0.171418 0.029157 -0.005766 3 C -0.011095 0.288641 9.313144 -1.366721 0.461776 -1.175031 4 C -0.216268 0.171418 -1.366721 10.656921 -2.108676 -0.426767 5 C -0.074619 0.029157 0.461776 -2.108676 8.605559 0.535590 6 C 0.004447 -0.005766 -1.175031 -0.426767 0.535590 7.570524 7 C 0.026887 0.001297 -0.009728 -1.177058 0.398812 -0.759155 8 C 0.089091 -0.685373 -0.847917 -0.941204 -0.800662 0.395781 9 O 0.002578 -0.008896 -0.008400 -0.013008 -0.019373 -0.042064 10 H 0.002166 0.026133 -0.145279 -0.036503 0.003951 0.003822 11 H 0.000264 -0.000418 0.015339 -0.015542 0.018782 -0.071653 12 H 0.000117 0.000131 -0.007259 0.049975 -0.029009 0.443470 13 C -0.010783 -0.014023 -0.845005 0.985698 -1.425509 0.155744 14 O -0.000159 -0.000097 0.054072 -0.045619 0.105844 -0.191224 15 H 0.000742 -0.000126 0.088355 0.158168 -0.173536 -0.084914 16 H -0.002720 -0.009310 -0.052749 0.489572 -0.043234 -0.001429 17 H 0.411932 -0.041102 -0.005488 0.014939 0.005573 -0.000457 18 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 19 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 7 8 9 10 11 12 1 C 0.026887 0.089091 0.002578 0.002166 0.000264 0.000117 2 O 0.001297 -0.685373 -0.008896 0.026133 -0.000418 0.000131 3 C -0.009728 -0.847917 -0.008400 -0.145279 0.015339 -0.007259 4 C -1.177058 -0.941204 -0.013008 -0.036503 -0.015542 0.049975 5 C 0.398812 -0.800662 -0.019373 0.003951 0.018782 -0.029009 6 C -0.759155 0.395781 -0.042064 0.003822 -0.071653 0.443470 7 C 8.052206 -0.609414 -0.219578 0.100026 0.495839 -0.089562 8 C -0.609414 8.697553 0.339983 0.060243 -0.078738 0.006532 9 O -0.219578 0.339983 8.241131 0.298332 -0.001641 -0.000334 10 H 0.100026 0.060243 0.298332 0.349400 0.000365 0.000011 11 H 0.495839 -0.078738 -0.001641 0.000365 0.519070 -0.004524 12 H -0.089562 0.006532 -0.000334 0.000011 -0.004524 0.492271 13 C -0.198903 0.228232 -0.000447 0.000476 0.000484 -0.010268 14 O 0.074928 -0.025829 -0.000005 0.000001 0.000059 0.003303 15 H -0.005115 0.003586 -0.000023 0.000001 0.000016 0.000025 16 H -0.007368 -0.020399 -0.000025 -0.000025 0.000058 -0.000194 17 H 0.000938 -0.000519 0.000027 0.000184 -0.000001 0.000000 18 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 19 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.010783 -0.000159 0.000742 -0.002720 0.411932 0.432690 2 O -0.014023 -0.000097 -0.000126 -0.009310 -0.041102 -0.040040 3 C -0.845005 0.054072 0.088355 -0.052749 -0.005488 0.006603 4 C 0.985698 -0.045619 0.158168 0.489572 0.014939 -0.029060 5 C -1.425509 0.105844 -0.173536 -0.043234 0.005573 0.003312 6 C 0.155744 -0.191224 -0.084914 -0.001429 -0.000457 0.001043 7 C -0.198903 0.074928 -0.005115 -0.007368 0.000938 0.000918 8 C 0.228232 -0.025829 0.003586 -0.020399 -0.000519 0.011783 9 O -0.000447 -0.000005 -0.000023 -0.000025 0.000027 0.000191 10 H 0.000476 0.000001 0.000001 -0.000025 0.000184 -0.000068 11 H 0.000484 0.000059 0.000016 0.000058 -0.000001 -0.000002 12 H -0.010268 0.003303 0.000025 -0.000194 0.000000 0.000000 13 C 6.145609 0.342518 0.375181 -0.001107 0.000123 0.000446 14 O 0.342518 8.261247 -0.055537 0.000286 0.000000 -0.000001 15 H 0.375181 -0.055537 0.592636 0.006189 0.000001 0.000012 16 H -0.001107 0.000286 0.006189 0.532300 0.000118 -0.001011 17 H 0.000123 0.000000 0.000001 0.000118 0.512955 -0.022072 18 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 0.536974 19 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 -0.042695 19 1 C 0.432690 2 O -0.040040 3 C 0.006603 4 C -0.029060 5 C 0.003312 6 C 0.001043 7 C 0.000918 8 C 0.011783 9 O 0.000191 10 H -0.000068 11 H -0.000002 12 H 0.000000 13 C 0.000446 14 O -0.000001 15 H 0.000012 16 H -0.001011 17 H -0.022072 18 H -0.042695 19 H 0.536974 Mulliken charges: 1 1 C -0.079615 2 O -0.694178 3 C 0.240138 4 C -0.121206 5 C 0.502952 6 C -0.353003 7 C -0.076889 8 C 0.165488 9 O -0.568639 10 H 0.336834 11 H 0.122245 12 H 0.145314 13 C 0.271088 14 O -0.523788 15 H 0.094327 16 H 0.112057 17 H 0.144922 18 H 0.140977 19 H 0.140977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347261 2 O -0.694178 3 C 0.240138 4 C -0.009149 5 C 0.502952 6 C -0.207690 7 C 0.045356 8 C 0.165488 9 O -0.231805 13 C 0.365416 14 O -0.523788 Electronic spatial extent (au): = 1932.5175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8417 Y= 1.9979 Z= 0.0000 Tot= 5.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0399 YY= -59.9155 ZZ= -66.8765 XY= 11.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0959 YY= 7.0284 ZZ= 0.0675 XY= 11.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.7391 YYY= 18.8668 ZZZ= 0.0000 XYY= 4.0516 XXY= -20.5154 XXZ= 0.0000 XZZ= 4.3289 YZZ= 2.5790 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1771.9115 YYYY= -810.4727 ZZZZ= -77.4948 XXXY= 215.9654 XXXZ= 0.0000 YYYX= 128.5277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -392.0921 XXZZ= -278.2309 YYZZ= -153.9656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.9712 N-N= 5.819612025419D+02 E-N=-2.412254048005D+03 KE= 5.316201163068D+02 Symmetry A' KE= 5.108917184172D+02 Symmetry A" KE= 2.072839788967D+01 B after Tr= -0.001140 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000525 0.000000 Ang= 0.06 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,B15,5,A14,6,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=1.4264873 B2=1.36913272 B3=1.38961703 B4=1.40383684 B5=1.39706372 B6=1.39095837 B7=1.40734367 B8=1.35923329 B9=0.97104948 B10=1.08526261 B11=1.08504612 B12=1.47470858 B13=1.22015544 B14=1.11072076 B15=1.08542143 B16=1.08711377 B17=1.09284956 B18=1.09284956 A1=116.37087083 A2=126.20050852 A3=119.46138256 A4=120.48448429 A5=119.86285496 A6=119.98112142 A7=120.16116848 A8=107.26608039 A9=121.61081684 A10=121.18396272 A11=120.93241018 A12=124.9711087 A13=114.74350482 A14=119.31212736 A15=105.91103202 A16=110.72463129 A17=110.72463129 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=-61.06397542 D16=61.06397542 1\1\GINC-COMPUTE-0-4\FOpt\RMP2-FC\6-311+G(2d,p)\C8H8O3\ZDANOVSKAIA\16- Aug-2017\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Vanillin\ \0,1\C,-0.0265099061,-0.0000000017,0.0114416577\O,-0.0462530799,-0.000 0000043,1.4377923282\C,1.17187012,0.0000000015,2.0628525452\C,2.414015 2545,0.0000000096,1.4398670208\C,3.5791758148,0.0000000149,2.222911555 \C,3.4958698838,0.0000000119,3.6174893294\C,2.2504508899,0.0000000037, 4.2369219047\C,1.0897414509,-0.0000000015,3.4677977681\O,-0.1233235158 ,-0.0000000095,4.0809767908\H,-0.7988668265,-0.0000000121,3.3834251219 \H,2.1527227395,0.0000000013,5.3177753323\H,4.4122915051,0.0000000161, 4.1984338181\C,4.8870933594,0.0000000235,1.5416501609\O,5.9692367555,0 .0000000286,2.1053388722\H,4.8334086217,0.0000000252,0.4322275425\H,2. 5008928969,0.0000000121,0.3579280445\H,-1.0677498164,-0.000000007,-0.3 010256048\H,0.4733368964,0.894530801,-0.3684109127\H,0.4733369066,-0.8 945307973,-0.3684109159\\Version=EM64L-G09RevD.01\State=1-A'\HF=-532.3 249152\MP2=-534.1238025\RMSD=5.693e-09\RMSF=2.606e-05\Dipole=-1.536752 9,0.,-1.1648348\PG=CS [SG(C8H6O3),X(H2)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 10 hours 16 minutes 52.3 seconds. File lengths (MBytes): RWF= 17208 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 13:18:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.chk" -------- Vanillin -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0240807087,-0.0000000016,0.0091766601 O,0,-0.0438238825,-0.0000000043,1.4355273306 C,0,1.1742993174,0.0000000015,2.0605875476 C,0,2.4164444519,0.0000000097,1.4376020232 C,0,3.5816050121,0.0000000149,2.2206465574 C,0,3.4982990812,0.000000012,3.6152243318 C,0,2.2528800872,0.0000000038,4.2346569071 C,0,1.0921706483,-0.0000000014,3.4655327705 O,0,-0.1208943184,-0.0000000094,4.0787117932 H,0,-0.7964376292,-0.000000012,3.3811601243 H,0,2.1551519368,0.0000000013,5.3155103346 H,0,4.4147207024,0.0000000162,4.1961688204 C,0,4.8895225568,0.0000000236,1.5393851633 O,0,5.9716659529,0.0000000287,2.1030738746 H,0,4.8358378191,0.0000000252,0.4299625448 H,0,2.5033220942,0.0000000121,0.3556630469 H,0,-1.0653206191,-0.000000007,-0.3032906024 H,0,0.4757660937,0.894530801,-0.3706759104 H,0,0.4757661039,-0.8945307972,-0.3706759135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3691 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4073 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4038 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3971 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4747 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.391 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.085 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3924 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3592 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.971 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2202 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1107 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.911 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.7246 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7246 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.7657 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.7657 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8759 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.3709 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.2005 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.8184 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.9811 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4614 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 121.2265 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 119.3121 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.4845 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 118.5831 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 120.9324 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.8629 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 118.9532 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.184 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.0259 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.6108 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.3633 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.1842 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.1612 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.6546 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.2661 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 124.9711 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 114.7435 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.2854 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.064 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.064 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 -0.024081 0.000000 0.009177 2 8 0 -0.043824 0.000000 1.435527 3 6 0 1.174299 0.000000 2.060588 4 6 0 2.416444 0.000000 1.437602 5 6 0 3.581605 0.000000 2.220647 6 6 0 3.498299 0.000000 3.615224 7 6 0 2.252880 0.000000 4.234657 8 6 0 1.092171 0.000000 3.465533 9 8 0 -0.120894 0.000000 4.078712 10 1 0 -0.796438 0.000000 3.381160 11 1 0 2.155152 0.000000 5.315510 12 1 0 4.414721 0.000000 4.196169 13 6 0 4.889523 0.000000 1.539385 14 8 0 5.971666 0.000000 2.103074 15 1 0 4.835838 0.000000 0.429963 16 1 0 2.503322 0.000000 0.355663 17 1 0 -1.065321 0.000000 -0.303291 18 1 0 0.475766 0.894531 -0.370676 19 1 0 0.475766 -0.894531 -0.370676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426487 0.000000 3 C 2.375795 1.369133 0.000000 4 C 2.827819 2.460269 1.389617 0.000000 5 C 4.229843 3.709467 2.412621 1.403837 0.000000 6 C 5.040907 4.159052 2.796045 2.431553 1.397064 7 C 4.799920 3.620770 2.426915 2.801833 2.412830 8 C 3.632136 2.326243 1.407344 2.422025 2.783348 9 O 4.070687 2.644308 2.397989 3.662451 4.142573 10 H 3.459307 2.086124 2.372281 3.755001 4.529244 11 H 5.736395 4.459794 3.399499 3.886701 3.407778 12 H 6.101956 5.244021 3.880855 3.406288 2.144008 13 C 5.146361 4.934440 3.751604 2.475172 1.474709 14 O 6.350857 6.052416 4.797555 3.616967 2.392951 15 H 4.878101 4.982194 4.008217 2.620840 2.186241 16 H 2.551042 2.766597 2.161728 1.085421 2.154265 17 H 1.087114 2.016666 3.256350 3.892736 5.288117 18 H 1.092850 2.081473 2.683128 2.799337 4.142629 19 H 1.092850 2.081473 2.683128 2.799337 4.142629 6 7 8 9 10 6 C 0.000000 7 C 1.390958 0.000000 8 C 2.410780 1.392407 0.000000 9 O 3.648751 2.378891 1.359233 0.000000 10 H 4.301110 3.166512 1.890492 0.971049 0.000000 11 H 2.166799 1.085263 2.133623 2.590378 3.528965 12 H 1.085046 2.162183 3.401936 4.537136 5.274506 13 C 2.498922 3.770461 4.257925 5.617157 5.976812 14 O 2.898990 4.286375 5.066139 6.404876 6.887723 15 H 3.454693 4.598627 4.819723 6.154881 6.358624 16 H 3.408037 3.887070 3.415060 4.554954 4.476834 17 H 6.015096 5.621692 4.342672 4.482620 3.694249 18 H 5.081662 5.016713 3.987059 4.577471 4.061399 19 H 5.081662 5.016713 3.987059 4.577471 4.061399 11 12 13 14 15 11 H 0.000000 12 H 2.521622 0.000000 13 C 4.662178 2.698877 0.000000 14 O 4.988540 2.608663 1.220155 0.000000 15 H 5.572670 3.789677 1.110721 2.022228 0.000000 16 H 4.972053 4.289864 2.663672 3.883665 2.333699 17 H 6.476293 7.090556 6.233427 7.437054 5.946539 18 H 5.996102 6.096853 4.891806 6.092991 4.522326 19 H 5.996102 6.096853 4.891806 6.092991 4.522326 16 17 18 19 16 H 0.000000 17 H 3.628971 0.000000 18 H 2.332110 1.783164 0.000000 19 H 2.332110 1.783164 1.789062 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 2.744124 1.595641 0.000000 2 8 0 2.361172 0.221518 0.000000 3 6 0 1.016282 -0.034993 0.000000 4 6 0 0.000000 0.912744 0.000000 5 6 0 -1.338587 0.489727 0.000000 6 6 0 -1.651599 -0.871820 0.000000 7 6 0 -0.631174 -1.817071 0.000000 8 6 0 0.699220 -1.406156 0.000000 9 8 0 1.690363 -2.336290 0.000000 10 1 0 2.535081 -1.857345 0.000000 11 1 0 -0.841952 -2.881668 0.000000 12 1 0 -2.694580 -1.171012 0.000000 13 6 0 -2.401557 1.511911 0.000000 14 8 0 -3.598683 1.275971 0.000000 15 1 0 -2.037451 2.561257 0.000000 16 1 0 0.221495 1.975326 0.000000 17 1 0 3.831218 1.602063 0.000000 18 1 0 2.371558 2.100942 -0.894531 19 1 0 2.371558 2.100942 0.894531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837651 0.7762280 0.5516480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9612025419 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-13362/151920/Gau-4224.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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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(RHF) = -532.324915199 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23936536D+03 Disk-based method using ON**2 memory for 29 occupieds at a time. Permanent disk used for amplitudes= 185000800 words. Estimated scratch disk usage= 2487727828 words. Actual scratch disk usage= 2291581652 words. GetIJB would need an additional 110571808 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8042164050D-01 E2= -0.2403689616D+00 alpha-beta T2 = 0.4151759857D+00 E2= -0.1318149377D+01 beta-beta T2 = 0.8042164050D-01 E2= -0.2403689616D+00 ANorm= 0.1255396060D+01 E2 = -0.1798887300D+01 EUMP2 = -0.53412380249863D+03 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 60. 57 vectors produced by pass 0 Test12= 2.03D-14 1.67D-09 XBig12= 4.63D+01 3.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.03D-14 1.67D-09 XBig12= 3.67D+00 3.07D-01. 57 vectors produced by pass 2 Test12= 2.03D-14 1.67D-09 XBig12= 1.53D-01 6.26D-02. 57 vectors produced by pass 3 Test12= 2.03D-14 1.67D-09 XBig12= 3.08D-03 7.09D-03. 57 vectors produced by pass 4 Test12= 2.03D-14 1.67D-09 XBig12= 4.00D-05 8.98D-04. 57 vectors produced by pass 5 Test12= 2.03D-14 1.67D-09 XBig12= 3.84D-07 5.33D-05. 57 vectors produced by pass 6 Test12= 2.03D-14 1.67D-09 XBig12= 2.58D-09 4.91D-06. 33 vectors produced by pass 7 Test12= 2.03D-14 1.67D-09 XBig12= 1.62D-11 3.45D-07. 3 vectors produced by pass 8 Test12= 2.03D-14 1.67D-09 XBig12= 1.02D-13 3.48D-08. 2 vectors produced by pass 9 Test12= 2.03D-14 1.67D-09 XBig12= 1.07D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 437 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 297680000 In DefCFB: NBatch= 1 ICI= 40 ICA=305 LFMax= 28 Large arrays: LIAPS= 6178812000 LIARS= 908912200 words. Semi-Direct transformation. ModeAB= 4 MOrb= 40 LenV= 265645448 LASXX= 760413390 LTotXX= 760413390 LenRXX= 1527508090 LTotAB= 767094700 MaxLAS= 826923600 LenRXY= 0 NonZer= 2287921480 LenScr= 3445346304 LnRSAI= 826923600 LnScr1= 1245253632 LExtra= 0 Total= 7045031626 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 40. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8042164050D-01 E2= -0.2403689616D+00 alpha-beta T2 = 0.4151759857D+00 E2= -0.1318149377D+01 beta-beta T2 = 0.8042164050D-01 E2= -0.2403689616D+00 ANorm= 0.1775398134D+01 E2 = -0.1798887300D+01 EUMP2 = -0.53412380249863D+03 IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=7.90D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.96D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=9.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-04 Max=6.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.97D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-06 Max=5.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.21D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.95D-08 Max=7.04D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.20D-09 Max=6.03D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.73D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.15D-10 Max=6.88D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.97D-11 Max=2.53D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.21D-11 Max=3.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 4316581187 words for in-memory AO integral storage. DD1Dir will call FoFJK 12 times, MxPair= 138 NAB= 820 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 138 IRICut= 172 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 0 NMatT0= 69 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 6.89% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -20.61387 -20.60257 -20.55096 -11.33580 -11.32355 Alpha occ. eigenvalues -- -11.31751 -11.30801 -11.26669 -11.25465 -11.25001 Alpha occ. eigenvalues -- -11.24749 -1.44627 -1.41022 -1.38286 -1.16951 Alpha occ. eigenvalues -- -1.04864 -1.04188 -0.97118 -0.89559 -0.85164 Alpha occ. eigenvalues -- -0.79709 -0.76594 -0.71378 -0.70151 -0.68284 Alpha occ. eigenvalues -- -0.67346 -0.63836 -0.63150 -0.61442 -0.60370 Alpha occ. eigenvalues -- -0.58753 -0.56903 -0.54684 -0.53392 -0.52565 Alpha occ. eigenvalues -- -0.52154 -0.47348 -0.42682 -0.35326 -0.31957 Alpha virt. eigenvalues -- 0.05257 0.06622 0.07005 0.07626 0.08149 Alpha virt. eigenvalues -- 0.08355 0.09865 0.10169 0.10873 0.11740 Alpha virt. eigenvalues -- 0.11875 0.12221 0.14109 0.14343 0.14890 Alpha virt. eigenvalues -- 0.16806 0.17263 0.18052 0.18651 0.19198 Alpha virt. eigenvalues -- 0.19572 0.20206 0.20908 0.22644 0.22844 Alpha virt. eigenvalues -- 0.23489 0.23895 0.25640 0.26056 0.27024 Alpha virt. eigenvalues -- 0.27156 0.28479 0.28682 0.29647 0.29750 Alpha virt. eigenvalues -- 0.30496 0.31741 0.32344 0.33123 0.33693 Alpha virt. eigenvalues -- 0.33716 0.34387 0.34780 0.36358 0.36479 Alpha virt. eigenvalues -- 0.37429 0.38401 0.38800 0.40020 0.41066 Alpha virt. eigenvalues -- 0.41826 0.41891 0.42191 0.43707 0.45342 Alpha virt. eigenvalues -- 0.46959 0.47172 0.49323 0.50011 0.51732 Alpha virt. eigenvalues -- 0.53282 0.54714 0.55392 0.56570 0.60953 Alpha virt. eigenvalues -- 0.63246 0.64201 0.65554 0.65722 0.68441 Alpha virt. eigenvalues -- 0.69114 0.70084 0.70279 0.70763 0.72142 Alpha virt. eigenvalues -- 0.73422 0.74032 0.74713 0.76224 0.76267 Alpha virt. eigenvalues -- 0.78116 0.78984 0.79309 0.79395 0.82261 Alpha virt. eigenvalues -- 0.82418 0.85421 0.86351 0.87253 0.87503 Alpha virt. eigenvalues -- 0.89154 0.90476 0.90680 0.91795 0.93389 Alpha virt. eigenvalues -- 0.93482 0.96011 0.96581 0.97532 0.98967 Alpha virt. eigenvalues -- 0.99820 1.00351 1.00789 1.02376 1.04938 Alpha virt. eigenvalues -- 1.05268 1.07869 1.08235 1.09618 1.11580 Alpha virt. eigenvalues -- 1.13190 1.14608 1.14700 1.16851 1.20779 Alpha virt. eigenvalues -- 1.23231 1.23444 1.26259 1.26272 1.26396 Alpha virt. eigenvalues -- 1.29486 1.29993 1.32388 1.33378 1.33997 Alpha virt. eigenvalues -- 1.37328 1.37624 1.39615 1.41426 1.42356 Alpha virt. eigenvalues -- 1.42690 1.43433 1.45181 1.46206 1.47880 Alpha virt. eigenvalues -- 1.52698 1.53439 1.56192 1.57540 1.57543 Alpha virt. eigenvalues -- 1.58413 1.59478 1.63521 1.63927 1.65217 Alpha virt. eigenvalues -- 1.68543 1.72428 1.74968 1.77159 1.81371 Alpha virt. eigenvalues -- 1.82550 1.83194 1.87061 1.88474 1.88666 Alpha virt. eigenvalues -- 1.91186 1.94825 1.97629 2.00013 2.00745 Alpha virt. eigenvalues -- 2.01702 2.04862 2.05886 2.06803 2.10588 Alpha virt. eigenvalues -- 2.12074 2.14198 2.17478 2.17973 2.23432 Alpha virt. eigenvalues -- 2.26700 2.29563 2.32014 2.35360 2.36382 Alpha virt. eigenvalues -- 2.40399 2.43608 2.47823 2.48314 2.51852 Alpha virt. eigenvalues -- 2.53589 2.57990 2.62155 2.63940 2.66006 Alpha virt. eigenvalues -- 2.67257 2.68897 2.76626 2.81353 2.84505 Alpha virt. eigenvalues -- 2.85387 2.91178 2.91609 2.94104 2.97197 Alpha virt. eigenvalues -- 2.98774 3.01224 3.02069 3.03323 3.06770 Alpha virt. eigenvalues -- 3.08050 3.11550 3.12698 3.20059 3.23924 Alpha virt. eigenvalues -- 3.24054 3.26707 3.29594 3.30584 3.36493 Alpha virt. eigenvalues -- 3.38230 3.41943 3.43659 3.46476 3.47280 Alpha virt. eigenvalues -- 3.50503 3.52820 3.53582 3.54135 3.59066 Alpha virt. eigenvalues -- 3.61997 3.62612 3.64082 3.65824 3.69075 Alpha virt. eigenvalues -- 3.72105 3.72662 3.73888 3.74692 3.76732 Alpha virt. eigenvalues -- 3.80381 3.81697 3.82317 3.84344 3.87052 Alpha virt. eigenvalues -- 3.88841 3.93233 3.93830 3.96079 3.96374 Alpha virt. eigenvalues -- 3.98992 4.00150 4.01055 4.03115 4.04253 Alpha virt. eigenvalues -- 4.04475 4.08954 4.11671 4.14610 4.17513 Alpha virt. eigenvalues -- 4.19931 4.26108 4.29341 4.34481 4.35376 Alpha virt. eigenvalues -- 4.37650 4.38826 4.39748 4.44560 4.47627 Alpha virt. eigenvalues -- 4.54614 4.55170 4.58945 4.63769 4.85124 Alpha virt. eigenvalues -- 4.89340 5.07898 5.22934 5.29387 5.54551 Alpha virt. eigenvalues -- 5.60626 5.61702 5.70578 5.80036 6.01737 Alpha virt. eigenvalues -- 6.16473 6.41353 6.57685 6.60390 7.35149 Alpha virt. eigenvalues -- 7.38565 7.41910 7.46260 7.53784 7.56890 Alpha virt. eigenvalues -- 7.57429 7.57849 7.62825 7.77973 7.81004 Alpha virt. eigenvalues -- 7.84514 7.90300 7.98875 8.06792 24.86584 Alpha virt. eigenvalues -- 25.10943 25.14261 25.18871 25.22701 25.30671 Alpha virt. eigenvalues -- 25.31939 25.34959 51.68755 51.71320 51.76743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813813 0.177841 -0.011095 -0.216268 -0.074619 0.004447 2 O 0.177841 8.844750 0.288641 0.171418 0.029157 -0.005766 3 C -0.011095 0.288641 9.313143 -1.366720 0.461776 -1.175030 4 C -0.216268 0.171418 -1.366720 10.656922 -2.108677 -0.426768 5 C -0.074619 0.029157 0.461776 -2.108677 8.605560 0.535591 6 C 0.004447 -0.005766 -1.175030 -0.426768 0.535591 7.570524 7 C 0.026887 0.001297 -0.009729 -1.177057 0.398811 -0.759155 8 C 0.089091 -0.685373 -0.847917 -0.941204 -0.800662 0.395781 9 O 0.002578 -0.008896 -0.008400 -0.013008 -0.019373 -0.042064 10 H 0.002166 0.026133 -0.145279 -0.036503 0.003951 0.003822 11 H 0.000264 -0.000418 0.015339 -0.015542 0.018782 -0.071653 12 H 0.000117 0.000131 -0.007259 0.049975 -0.029009 0.443470 13 C -0.010783 -0.014023 -0.845005 0.985697 -1.425509 0.155744 14 O -0.000159 -0.000097 0.054072 -0.045619 0.105844 -0.191224 15 H 0.000742 -0.000126 0.088355 0.158168 -0.173536 -0.084914 16 H -0.002720 -0.009310 -0.052749 0.489572 -0.043234 -0.001429 17 H 0.411932 -0.041102 -0.005488 0.014939 0.005573 -0.000457 18 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 19 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 7 8 9 10 11 12 1 C 0.026887 0.089091 0.002578 0.002166 0.000264 0.000117 2 O 0.001297 -0.685373 -0.008896 0.026133 -0.000418 0.000131 3 C -0.009729 -0.847917 -0.008400 -0.145279 0.015339 -0.007259 4 C -1.177057 -0.941204 -0.013008 -0.036503 -0.015542 0.049975 5 C 0.398811 -0.800662 -0.019373 0.003951 0.018782 -0.029009 6 C -0.759155 0.395781 -0.042064 0.003822 -0.071653 0.443470 7 C 8.052206 -0.609413 -0.219578 0.100026 0.495839 -0.089562 8 C -0.609413 8.697553 0.339983 0.060243 -0.078738 0.006531 9 O -0.219578 0.339983 8.241131 0.298332 -0.001641 -0.000334 10 H 0.100026 0.060243 0.298332 0.349400 0.000365 0.000011 11 H 0.495839 -0.078738 -0.001641 0.000365 0.519070 -0.004524 12 H -0.089562 0.006531 -0.000334 0.000011 -0.004524 0.492271 13 C -0.198902 0.228232 -0.000447 0.000476 0.000484 -0.010268 14 O 0.074928 -0.025829 -0.000005 0.000001 0.000059 0.003303 15 H -0.005115 0.003586 -0.000023 0.000001 0.000016 0.000025 16 H -0.007368 -0.020399 -0.000025 -0.000025 0.000058 -0.000194 17 H 0.000938 -0.000519 0.000027 0.000184 -0.000001 0.000000 18 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 19 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.010783 -0.000159 0.000742 -0.002720 0.411932 0.432690 2 O -0.014023 -0.000097 -0.000126 -0.009310 -0.041102 -0.040040 3 C -0.845005 0.054072 0.088355 -0.052749 -0.005488 0.006603 4 C 0.985697 -0.045619 0.158168 0.489572 0.014939 -0.029060 5 C -1.425509 0.105844 -0.173536 -0.043234 0.005573 0.003312 6 C 0.155744 -0.191224 -0.084914 -0.001429 -0.000457 0.001043 7 C -0.198902 0.074928 -0.005115 -0.007368 0.000938 0.000918 8 C 0.228232 -0.025829 0.003586 -0.020399 -0.000519 0.011783 9 O -0.000447 -0.000005 -0.000023 -0.000025 0.000027 0.000191 10 H 0.000476 0.000001 0.000001 -0.000025 0.000184 -0.000068 11 H 0.000484 0.000059 0.000016 0.000058 -0.000001 -0.000002 12 H -0.010268 0.003303 0.000025 -0.000194 0.000000 0.000000 13 C 6.145609 0.342518 0.375181 -0.001107 0.000123 0.000446 14 O 0.342518 8.261247 -0.055537 0.000286 0.000000 -0.000001 15 H 0.375181 -0.055537 0.592636 0.006189 0.000001 0.000012 16 H -0.001107 0.000286 0.006189 0.532300 0.000118 -0.001011 17 H 0.000123 0.000000 0.000001 0.000118 0.512955 -0.022072 18 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 0.536974 19 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 -0.042695 19 1 C 0.432690 2 O -0.040040 3 C 0.006603 4 C -0.029060 5 C 0.003312 6 C 0.001043 7 C 0.000918 8 C 0.011783 9 O 0.000191 10 H -0.000068 11 H -0.000002 12 H 0.000000 13 C 0.000446 14 O -0.000001 15 H 0.000012 16 H -0.001011 17 H -0.022072 18 H -0.042695 19 H 0.536974 Mulliken charges: 1 1 C -0.079615 2 O -0.694178 3 C 0.240138 4 C -0.121206 5 C 0.502952 6 C -0.353003 7 C -0.076889 8 C 0.165488 9 O -0.568639 10 H 0.336834 11 H 0.122245 12 H 0.145314 13 C 0.271088 14 O -0.523788 15 H 0.094327 16 H 0.112057 17 H 0.144922 18 H 0.140977 19 H 0.140977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347261 2 O -0.694178 3 C 0.240138 4 C -0.009149 5 C 0.502952 6 C -0.207690 7 C 0.045356 8 C 0.165488 9 O -0.231805 13 C 0.365416 14 O -0.523788 APT charges: 1 1 C 0.480043 2 O -0.863264 3 C 0.423805 4 C -0.053024 5 C -0.365970 6 C -0.001141 7 C -0.102309 8 C 0.536309 9 O -0.775543 10 H 0.334194 11 H 0.062796 12 H 0.080517 13 C 0.922360 14 O -0.664384 15 H -0.061882 16 H 0.069211 17 H 0.014529 18 H -0.018124 19 H -0.018124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458325 2 O -0.863264 3 C 0.423805 4 C 0.016187 5 C -0.365970 6 C 0.079377 7 C -0.039513 8 C 0.536309 9 O -0.441349 13 C 0.860478 14 O -0.664384 Electronic spatial extent (au): = 1932.5175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8417 Y= 1.9979 Z= 0.0000 Tot= 5.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0399 YY= -59.9155 ZZ= -66.8765 XY= 11.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0959 YY= 7.0284 ZZ= 0.0675 XY= 11.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.7391 YYY= 18.8668 ZZZ= 0.0000 XYY= 4.0516 XXY= -20.5154 XXZ= 0.0000 XZZ= 4.3289 YZZ= 2.5790 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1771.9115 YYYY= -810.4728 ZZZZ= -77.4948 XXXY= 215.9654 XXXZ= 0.0000 YYYX= 128.5277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -392.0921 XXZZ= -278.2309 YYZZ= -153.9656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.9712 N-N= 5.819612025419D+02 E-N=-2.412254047862D+03 KE= 5.316201163302D+02 Symmetry A' KE= 5.108917184697D+02 Symmetry A" KE= 2.072839786044D+01 Exact polarizability: 143.692 -8.630 120.459 0.000 0.000 61.154 Approx polarizability: 116.035 -4.668 105.330 0.000 0.000 66.399 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0836 -1.7568 -0.0010 0.0002 0.0009 0.7531 Low frequencies --- 74.4234 94.8289 154.3184 Diagonal vibrational polarizability: 18.3200866 15.2225044 55.3885397 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 -- 74.4233 94.8288 154.3184 Red. masses -- 3.1729 7.3317 3.6135 Frc consts -- 0.0104 0.0388 0.0507 IR Inten -- 2.4116 5.5182 5.4369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 0.01 2 8 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.20 3 6 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 -0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.03 6 6 0.00 0.00 0.08 0.00 0.00 0.27 0.00 0.00 0.15 7 6 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.13 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 9 8 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.24 10 1 0.00 0.00 0.03 0.00 0.00 -0.30 0.00 0.00 -0.28 11 1 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 0.16 12 1 0.00 0.00 0.17 0.00 0.00 0.32 0.00 0.00 0.24 13 6 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.22 14 8 0.00 0.00 0.06 0.00 0.00 -0.44 0.00 0.00 0.08 15 1 0.00 0.00 -0.20 0.00 0.00 0.39 0.00 0.00 -0.67 16 1 0.00 0.00 -0.25 0.00 0.00 0.19 0.00 0.00 -0.15 17 1 0.00 0.00 0.38 0.00 0.00 -0.09 0.00 0.00 0.19 18 1 0.10 0.29 0.39 -0.10 0.14 0.15 0.14 -0.17 -0.14 19 1 -0.10 -0.29 0.39 0.10 -0.14 0.15 -0.14 0.17 -0.14 4 5 6 A' A" A' Frequencies -- 165.7051 228.9067 243.9268 Red. masses -- 4.9670 1.5087 4.7252 Frc consts -- 0.0804 0.0466 0.1657 IR Inten -- 3.3862 2.5098 1.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.15 0.00 0.00 0.00 0.00 0.22 -0.15 0.00 2 8 0.03 -0.07 0.00 0.00 0.00 0.06 -0.06 -0.06 0.00 3 6 0.00 0.07 0.00 0.00 0.00 -0.07 -0.08 0.04 0.00 4 6 0.03 0.12 0.00 0.00 0.00 -0.11 -0.12 -0.02 0.00 5 6 0.02 0.12 0.00 0.00 0.00 -0.02 -0.12 -0.10 0.00 6 6 0.00 0.13 0.00 0.00 0.00 0.04 -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 -0.05 0.08 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 9 8 -0.07 0.06 0.00 0.00 0.00 0.01 0.18 0.21 0.00 10 1 -0.06 0.05 0.00 0.00 0.00 0.00 0.08 0.40 0.00 11 1 -0.07 0.11 0.00 0.00 0.00 0.07 0.11 -0.09 0.00 12 1 -0.01 0.18 0.00 0.00 0.00 0.13 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 -0.05 -0.10 0.21 0.00 15 1 -0.36 0.04 0.00 0.00 0.00 0.43 0.11 -0.07 0.00 16 1 0.07 0.12 0.00 0.00 0.00 -0.15 -0.17 -0.01 0.00 17 1 0.28 -0.35 0.00 0.00 0.00 0.49 0.22 -0.39 0.00 18 1 0.37 -0.08 0.00 0.39 -0.15 -0.25 0.33 -0.07 0.00 19 1 0.37 -0.08 0.00 -0.39 0.15 -0.25 0.33 -0.07 0.00 7 8 9 A" A" A' Frequencies -- 285.1096 340.4563 341.2883 Red. masses -- 1.7307 4.5902 4.7085 Frc consts -- 0.0829 0.3135 0.3231 IR Inten -- 1.5814 3.3080 8.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.26 0.17 0.00 2 8 0.00 0.00 -0.11 0.00 0.00 0.10 0.08 0.18 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.15 0.08 0.05 0.00 4 6 0.00 0.00 0.14 0.00 0.00 -0.08 -0.06 -0.06 0.00 5 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.08 -0.08 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.25 -0.04 -0.10 0.00 7 6 0.00 0.00 -0.06 0.00 0.00 -0.27 0.05 0.01 0.00 8 6 0.00 0.00 0.02 0.00 0.00 -0.23 0.05 0.02 0.00 9 8 0.00 0.00 0.03 0.00 0.00 0.16 -0.17 -0.23 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.03 -0.03 -0.48 0.00 11 1 0.00 0.00 -0.17 0.00 0.00 -0.37 0.15 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.43 -0.01 -0.18 0.00 13 6 0.00 0.00 -0.09 0.00 0.00 -0.05 -0.08 -0.04 0.00 14 8 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 0.09 0.00 15 1 0.00 0.00 -0.38 0.00 0.00 -0.44 0.01 -0.07 0.00 16 1 0.00 0.00 0.12 0.00 0.00 -0.12 -0.11 -0.05 0.00 17 1 0.00 0.00 0.51 0.00 0.00 -0.24 0.26 -0.02 0.00 18 1 0.42 -0.06 -0.23 -0.20 0.00 0.09 0.34 0.23 0.00 19 1 -0.42 0.06 -0.23 0.20 0.00 0.09 0.34 0.23 0.00 10 11 12 A' A" A" Frequencies -- 395.9888 416.2907 456.6450 Red. masses -- 7.4943 1.0823 3.2737 Frc consts -- 0.6924 0.1105 0.4022 IR Inten -- 2.4140 99.0108 0.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.07 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 3 6 0.06 -0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.22 4 6 0.06 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.20 5 6 -0.06 0.19 0.00 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.15 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.07 7 6 0.14 0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.17 8 6 0.19 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.26 9 8 0.20 -0.18 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 10 1 0.20 -0.18 0.00 0.00 0.00 0.99 0.00 0.00 0.14 11 1 -0.04 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.58 12 1 0.18 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.02 13 6 -0.31 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.04 14 8 -0.33 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 15 1 -0.40 0.16 0.00 0.00 0.00 -0.03 0.00 0.00 0.05 16 1 0.23 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.66 17 1 -0.11 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 18 1 -0.19 -0.12 0.00 0.00 -0.02 -0.01 0.00 0.04 0.02 19 1 -0.19 -0.12 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 13 14 15 A' A' A" Frequencies -- 512.8336 555.5023 571.3596 Red. masses -- 5.1370 5.7990 4.5618 Frc consts -- 0.7960 1.0543 0.8774 IR Inten -- 8.1400 22.0855 9.0519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.00 0.08 0.15 0.00 0.00 0.00 0.01 2 8 0.26 -0.18 0.00 0.25 0.01 0.00 0.00 0.00 0.09 3 6 0.15 0.12 0.00 0.16 -0.15 0.00 0.00 0.00 -0.23 4 6 0.02 0.05 0.00 0.06 -0.25 0.00 0.00 0.00 -0.14 5 6 0.00 -0.11 0.00 -0.05 -0.01 0.00 0.00 0.00 0.37 6 6 -0.01 -0.10 0.00 -0.28 0.04 0.00 0.00 0.00 -0.24 7 6 0.08 0.06 0.00 -0.24 0.03 0.00 0.00 0.00 0.15 8 6 -0.01 0.21 0.00 -0.09 -0.09 0.00 0.00 0.00 0.13 9 8 -0.19 0.12 0.00 0.13 0.13 0.00 0.00 0.00 -0.04 10 1 -0.08 -0.08 0.00 -0.03 0.42 0.00 0.00 0.00 -0.21 11 1 0.33 0.01 0.00 -0.33 0.04 0.00 0.00 0.00 -0.01 12 1 0.01 -0.16 0.00 -0.30 0.13 0.00 0.00 0.00 -0.70 13 6 -0.04 -0.11 0.00 -0.04 0.05 0.00 0.00 0.00 0.04 14 8 -0.09 0.08 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.02 15 1 0.05 -0.14 0.00 -0.09 0.06 0.00 0.00 0.00 -0.32 16 1 -0.20 0.09 0.00 0.09 -0.25 0.00 0.00 0.00 -0.18 17 1 -0.12 0.34 0.00 0.08 0.32 0.00 0.00 0.00 -0.07 18 1 -0.33 -0.24 0.01 -0.01 0.07 0.00 -0.05 -0.03 0.02 19 1 -0.33 -0.24 -0.01 -0.01 0.07 0.00 0.05 0.03 0.02 16 17 18 A' A" A' Frequencies -- 645.3560 681.1764 787.5539 Red. masses -- 6.1166 6.7633 5.4798 Frc consts -- 1.5009 1.8490 2.0025 IR Inten -- 5.1570 0.2069 49.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.00 0.00 0.00 -0.01 0.04 0.06 0.00 2 8 -0.02 -0.04 0.00 0.00 0.00 -0.07 0.14 -0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.44 -0.04 0.04 0.00 4 6 -0.21 -0.17 0.00 0.00 0.00 -0.17 -0.11 0.08 0.00 5 6 -0.22 -0.01 0.00 0.00 0.00 0.19 -0.13 0.09 0.00 6 6 -0.20 0.00 0.00 0.00 0.00 -0.19 0.09 -0.15 0.00 7 6 0.13 0.34 0.00 0.00 0.00 0.15 0.03 -0.31 0.00 8 6 0.19 0.11 0.00 0.00 0.00 -0.43 -0.05 -0.03 0.00 9 8 0.08 -0.08 0.00 0.00 0.00 0.06 -0.05 0.01 0.00 10 1 0.16 -0.22 0.00 0.00 0.00 0.11 -0.05 0.00 0.00 11 1 0.25 0.32 0.00 0.00 0.00 0.45 0.10 -0.33 0.00 12 1 -0.10 -0.34 0.00 0.00 0.00 0.04 0.12 -0.29 0.00 13 6 0.08 0.17 0.00 0.00 0.00 0.03 -0.04 0.40 0.00 14 8 0.16 -0.11 0.00 0.00 0.00 -0.01 0.09 -0.11 0.00 15 1 0.02 0.18 0.00 0.00 0.00 -0.10 -0.26 0.47 0.00 16 1 -0.31 -0.14 0.00 0.00 0.00 -0.50 -0.14 0.09 0.00 17 1 -0.04 -0.07 0.00 0.00 0.00 0.01 0.04 0.25 0.00 18 1 -0.06 -0.12 0.00 0.02 0.03 0.00 -0.06 -0.01 0.00 19 1 -0.06 -0.12 0.00 -0.02 -0.03 0.00 -0.06 -0.01 0.00 19 20 21 A' A" A" Frequencies -- 800.6725 804.3694 822.0364 Red. masses -- 5.1142 1.2991 1.3482 Frc consts -- 1.9317 0.4952 0.5368 IR Inten -- 12.8934 10.0174 41.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.11 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.04 0.17 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 4 6 -0.09 0.35 0.00 0.00 0.00 0.15 0.00 0.00 0.03 5 6 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 6 6 -0.18 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.09 7 6 -0.15 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.11 8 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 9 8 0.21 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.16 -0.09 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 11 1 -0.26 -0.03 0.00 0.00 0.00 0.27 0.00 0.00 -0.67 12 1 -0.24 0.18 0.00 0.00 0.00 0.10 0.00 0.00 -0.65 13 6 0.04 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 14 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.13 -0.14 0.00 0.00 0.00 0.06 0.00 0.00 0.14 16 1 -0.41 0.42 0.00 0.00 0.00 -0.94 0.00 0.00 -0.26 17 1 0.02 0.23 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 18 1 -0.10 -0.07 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.10 -0.07 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 23 24 A" A' A" Frequencies -- 916.5908 938.2051 1004.7410 Red. masses -- 1.2538 4.1285 1.7741 Frc consts -- 0.6206 2.1411 1.0552 IR Inten -- 0.0955 2.8458 0.9223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.13 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.10 -0.11 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.03 -0.13 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.03 -0.24 -0.07 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.01 -0.12 0.03 0.00 0.00 0.00 -0.10 6 6 0.00 0.00 0.10 0.26 0.16 0.00 0.00 0.00 0.02 7 6 0.00 0.00 -0.10 0.01 0.07 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.09 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.10 0.14 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.66 -0.50 0.18 0.00 0.00 0.00 0.02 12 1 0.00 0.00 -0.73 0.31 0.04 0.00 0.00 0.00 -0.13 13 6 0.00 0.00 -0.01 0.05 -0.14 0.00 0.00 0.00 0.23 14 8 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 -0.06 15 1 0.00 0.00 0.07 0.23 -0.20 0.00 0.00 0.00 -0.95 16 1 0.00 0.00 0.05 -0.33 -0.05 0.00 0.00 0.00 -0.08 17 1 0.00 0.00 0.00 0.07 0.31 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 1059.5548 1131.7549 1184.7600 Red. masses -- 4.0346 1.4875 1.9485 Frc consts -- 2.6687 1.1226 1.6114 IR Inten -- 38.7798 41.0582 82.4993 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.27 0.00 0.02 0.07 0.00 0.02 -0.10 0.00 2 8 -0.06 -0.24 0.00 -0.03 -0.08 0.00 0.07 0.10 0.00 3 6 -0.15 -0.12 0.00 -0.02 0.02 0.00 -0.09 -0.05 0.00 4 6 0.10 0.13 0.00 -0.05 -0.08 0.00 -0.03 0.03 0.00 5 6 0.01 0.01 0.00 0.04 0.00 0.00 -0.11 0.10 0.00 6 6 -0.11 -0.10 0.00 -0.02 0.07 0.00 -0.05 0.03 0.00 7 6 0.10 0.13 0.00 0.02 -0.07 0.00 0.05 -0.04 0.00 8 6 0.00 -0.05 0.00 0.02 0.07 0.00 0.01 -0.05 0.00 9 8 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 10 1 -0.09 0.15 0.00 0.10 -0.16 0.00 -0.06 0.09 0.00 11 1 0.44 0.07 0.00 0.49 -0.17 0.00 0.52 -0.14 0.00 12 1 -0.02 -0.43 0.00 -0.22 0.75 0.00 -0.09 0.15 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.02 0.00 0.00 -0.03 0.01 0.00 0.17 -0.14 0.00 16 1 0.46 0.06 0.00 -0.16 -0.06 0.00 0.64 -0.11 0.00 17 1 0.07 0.16 0.00 0.02 0.04 0.00 0.02 0.27 0.00 18 1 0.05 0.19 -0.03 0.00 0.03 0.00 -0.10 -0.11 0.03 19 1 0.05 0.19 0.03 0.00 0.03 0.00 -0.10 -0.11 -0.03 28 29 30 A" A' A' Frequencies -- 1194.9240 1214.7543 1233.8068 Red. masses -- 1.2645 1.5259 1.4093 Frc consts -- 1.0638 1.3266 1.2640 IR Inten -- 0.9220 136.1035 38.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.07 0.04 0.00 0.12 -0.01 0.00 2 8 0.00 0.00 0.06 0.02 -0.05 0.00 -0.09 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 5 6 0.00 0.00 0.00 -0.09 0.07 0.00 0.02 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 -0.04 -0.08 0.00 -0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.07 0.07 0.00 0.04 0.05 0.00 9 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.01 0.31 -0.53 0.00 0.16 -0.28 0.00 11 1 0.00 0.00 0.00 -0.34 -0.02 0.00 -0.36 0.05 0.00 12 1 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.13 -0.09 0.00 -0.03 0.02 0.00 16 1 0.00 0.00 0.02 0.44 -0.09 0.00 0.24 -0.09 0.00 17 1 0.00 0.00 0.27 -0.07 -0.34 0.00 0.12 0.62 0.00 18 1 0.12 0.64 0.17 0.18 0.14 -0.05 -0.29 -0.19 0.07 19 1 -0.12 -0.64 0.17 0.18 0.14 0.05 -0.29 -0.19 -0.07 31 32 33 A' A' A' Frequencies -- 1269.3281 1310.8786 1347.5305 Red. masses -- 3.2264 2.1201 2.1211 Frc consts -- 3.0628 2.1465 2.2693 IR Inten -- 106.3619 250.8252 133.8484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.05 0.02 0.00 0.01 0.05 0.00 2 8 0.06 0.05 0.00 -0.08 -0.01 0.00 -0.07 -0.04 0.00 3 6 -0.10 -0.15 0.00 0.14 -0.05 0.00 0.15 0.08 0.00 4 6 -0.03 0.10 0.00 0.04 0.01 0.00 0.04 0.04 0.00 5 6 0.09 -0.07 0.00 -0.06 0.16 0.00 -0.15 -0.03 0.00 6 6 -0.08 -0.04 0.00 -0.06 0.08 0.00 -0.02 -0.01 0.00 7 6 0.08 0.03 0.00 -0.01 -0.07 0.00 0.10 -0.04 0.00 8 6 0.20 -0.17 0.00 0.03 -0.08 0.00 0.09 -0.09 0.00 9 8 -0.11 0.15 0.00 -0.03 0.06 0.00 -0.06 -0.01 0.00 10 1 0.21 -0.46 0.00 0.11 -0.22 0.00 -0.33 0.52 0.00 11 1 -0.33 0.11 0.00 0.32 -0.16 0.00 -0.38 0.06 0.00 12 1 -0.23 0.42 0.00 0.09 -0.45 0.00 -0.17 0.46 0.00 13 6 -0.01 0.04 0.00 0.02 -0.08 0.00 0.00 0.02 0.00 14 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 15 1 -0.16 0.10 0.00 0.07 -0.09 0.00 0.26 -0.07 0.00 16 1 -0.36 0.17 0.00 -0.64 0.17 0.00 0.15 0.02 0.00 17 1 0.00 0.03 0.00 0.04 0.04 0.00 0.00 -0.13 0.00 18 1 0.04 0.04 0.02 -0.13 -0.08 0.02 -0.08 -0.08 -0.03 19 1 0.04 0.04 -0.02 -0.13 -0.08 -0.02 -0.08 -0.08 0.03 34 35 36 A' A' A' Frequencies -- 1417.5865 1467.0086 1497.6697 Red. masses -- 1.5047 2.3095 4.2928 Frc consts -- 1.7816 2.9284 5.6731 IR Inten -- 1.8081 15.0442 3.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.04 -0.05 0.00 2 8 -0.01 0.01 0.00 0.03 -0.01 0.00 0.01 -0.03 0.00 3 6 0.02 -0.05 0.00 -0.12 0.09 0.00 -0.07 0.24 0.00 4 6 0.04 0.04 0.00 0.01 -0.10 0.00 0.16 -0.05 0.00 5 6 -0.04 -0.08 0.00 0.15 0.10 0.00 -0.10 -0.24 0.00 6 6 0.06 0.00 0.00 -0.11 0.05 0.00 -0.05 0.27 0.00 7 6 -0.04 0.05 0.00 0.06 -0.08 0.00 0.11 -0.04 0.00 8 6 -0.06 -0.01 0.00 0.11 0.03 0.00 -0.10 -0.19 0.00 9 8 0.02 0.02 0.00 -0.03 -0.03 0.00 0.00 0.04 0.00 10 1 0.17 -0.27 0.00 -0.20 0.31 0.00 0.17 -0.32 0.00 11 1 0.17 0.01 0.00 -0.21 -0.05 0.00 0.18 -0.06 0.00 12 1 0.04 0.10 0.00 -0.02 -0.32 0.00 0.13 -0.31 0.00 13 6 -0.03 0.10 0.00 0.01 0.03 0.00 -0.02 0.02 0.00 14 8 -0.05 -0.05 0.00 -0.07 -0.03 0.00 0.03 0.01 0.00 15 1 0.88 -0.19 0.00 0.67 -0.17 0.00 -0.28 0.10 0.00 16 1 -0.05 0.07 0.00 -0.19 -0.07 0.00 0.05 -0.04 0.00 17 1 0.01 0.04 0.00 -0.02 0.14 0.00 -0.04 0.30 0.00 18 1 -0.02 0.01 0.02 0.14 0.12 0.01 0.22 0.26 0.06 19 1 -0.02 0.01 -0.02 0.14 0.12 -0.01 0.22 0.26 -0.06 37 38 39 A' A" A' Frequencies -- 1506.2993 1527.1401 1537.8058 Red. masses -- 1.3244 1.0469 1.1268 Frc consts -- 1.7705 1.4385 1.5701 IR Inten -- 7.9680 10.0547 67.4700 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.00 0.00 0.00 -0.06 0.05 -0.02 0.00 2 8 0.03 0.02 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 3 6 -0.05 0.06 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 4 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 5 6 0.05 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 -0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 8 6 0.01 -0.05 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 9 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.04 -0.08 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.08 -0.03 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 12 1 0.04 -0.16 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.13 -0.06 0.00 0.00 0.00 -0.02 -0.06 0.01 0.00 17 1 0.02 -0.57 0.00 0.00 0.00 0.72 0.03 -0.40 0.00 18 1 -0.25 -0.44 -0.17 -0.46 -0.15 0.07 -0.42 0.32 0.37 19 1 -0.25 -0.44 0.17 0.46 0.15 0.07 -0.42 0.32 -0.37 40 41 42 A' A' A' Frequencies -- 1551.8928 1635.1466 1646.1286 Red. masses -- 2.9040 6.4510 6.1531 Frc consts -- 4.1207 10.1623 9.8237 IR Inten -- 108.3722 148.9574 42.0548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 2 8 0.04 0.04 0.00 0.02 -0.02 0.00 -0.03 0.00 0.00 3 6 -0.13 -0.08 0.00 -0.03 0.32 0.00 0.23 -0.08 0.00 4 6 0.19 -0.03 0.00 0.04 -0.14 0.00 -0.32 0.07 0.00 5 6 -0.12 0.05 0.00 0.03 0.28 0.00 0.21 0.03 0.00 6 6 -0.04 -0.02 0.00 0.06 -0.33 0.00 -0.14 0.07 0.00 7 6 0.19 -0.03 0.00 0.01 0.17 0.00 0.34 -0.04 0.00 8 6 -0.16 0.12 0.00 -0.16 -0.31 0.00 -0.33 -0.04 0.00 9 8 0.04 -0.03 0.00 0.01 0.05 0.00 0.04 0.02 0.00 10 1 0.09 -0.12 0.00 0.24 -0.39 0.00 0.17 -0.28 0.00 11 1 -0.40 0.11 0.00 0.13 0.18 0.00 -0.38 0.12 0.00 12 1 -0.13 0.22 0.00 -0.16 0.43 0.00 -0.10 -0.13 0.00 13 6 0.00 -0.03 0.00 0.11 -0.03 0.00 0.01 0.01 0.00 14 8 0.02 0.01 0.00 -0.07 -0.01 0.00 -0.03 -0.01 0.00 15 1 -0.03 -0.03 0.00 0.05 -0.01 0.00 0.12 -0.02 0.00 16 1 -0.46 0.11 0.00 -0.13 -0.12 0.00 0.44 -0.08 0.00 17 1 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.10 0.00 18 1 0.10 -0.33 -0.23 0.02 0.04 0.01 0.02 0.06 0.03 19 1 0.10 -0.33 0.23 0.02 0.04 -0.01 0.02 0.06 -0.03 43 44 45 A' A' A' Frequencies -- 1716.5363 2923.6418 3060.7369 Red. masses -- 9.3488 1.0834 1.0317 Frc consts -- 16.2297 5.4563 5.6944 IR Inten -- 213.4976 106.1701 35.2595 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 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.68 0.08 0.00 0.02 0.08 0.00 0.00 0.00 0.00 14 8 -0.43 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.41 0.36 0.00 -0.30 -0.95 0.00 0.00 0.00 0.00 16 1 0.01 0.04 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 -0.37 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.22 -0.29 0.54 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 -0.29 -0.54 46 47 48 A" A' A' Frequencies -- 3142.4528 3198.4477 3204.3111 Red. masses -- 1.1075 1.1019 1.0903 Frc consts -- 6.4436 6.6418 6.5957 IR Inten -- 19.3193 11.6513 1.2980 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 -0.02 0.01 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 -0.01 -0.03 0.00 0.01 0.06 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 -0.04 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 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 0.01 0.02 0.00 -0.11 -0.52 0.00 12 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.43 0.13 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 0.07 0.30 0.00 -0.14 -0.65 0.00 17 1 0.00 0.00 0.02 0.89 0.00 0.00 0.21 0.00 0.00 18 1 -0.26 0.32 -0.57 0.07 -0.10 0.20 0.02 -0.03 0.06 19 1 0.26 -0.32 -0.57 0.07 -0.10 -0.20 0.02 -0.03 -0.06 49 50 51 A' A' A' Frequencies -- 3206.1261 3218.4770 3757.9681 Red. masses -- 1.0899 1.0959 1.0648 Frc consts -- 6.6007 6.6883 8.8601 IR Inten -- 0.0725 1.3507 138.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 0.01 0.06 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 0.04 0.01 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 0.46 0.00 11 1 0.11 0.52 0.00 0.13 0.64 0.00 0.00 0.00 0.00 12 1 -0.45 -0.13 0.00 0.72 0.21 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 -0.14 -0.66 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.03 -0.05 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 -- 958.050012325.014353271.54486 X 0.96553 0.26028 0.00000 Y -0.26028 0.96553 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09041 0.03725 0.02647 Rotational constants (GHZ): 1.88377 0.77623 0.55165 Zero-point vibrational energy 385203.2 (Joules/Mol) 92.06578 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.08 136.44 222.03 238.41 329.35 (Kelvin) 350.96 410.21 489.84 491.04 569.74 598.95 657.01 737.85 799.24 822.06 928.52 980.06 1133.11 1151.99 1157.31 1182.73 1318.77 1349.87 1445.60 1524.46 1628.34 1704.60 1719.23 1747.76 1775.17 1826.28 1886.06 1938.79 2039.59 2110.70 2154.81 2167.23 2197.21 2212.56 2232.82 2352.61 2368.41 2469.71 4206.46 4403.71 4521.28 4601.85 4610.28 4612.89 4630.66 5406.87 Zero-point correction= 0.146716 (Hartree/Particle) Thermal correction to Energy= 0.156859 Thermal correction to Enthalpy= 0.157803 Thermal correction to Gibbs Free Energy= 0.111114 Sum of electronic and zero-point Energies= -533.977086 Sum of electronic and thermal Energies= -533.966944 Sum of electronic and thermal Enthalpies= -533.965999 Sum of electronic and thermal Free Energies= -534.012688 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.430 37.967 98.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.367 Vibrational 96.653 32.005 26.930 Vibration 1 0.599 1.966 4.033 Vibration 2 0.603 1.953 3.558 Vibration 3 0.620 1.898 2.618 Vibration 4 0.624 1.885 2.484 Vibration 5 0.652 1.797 1.888 Vibration 6 0.659 1.773 1.774 Vibration 7 0.683 1.701 1.503 Vibration 8 0.720 1.595 1.210 Vibration 9 0.721 1.593 1.206 Vibration 10 0.763 1.479 0.978 Vibration 11 0.780 1.435 0.905 Vibration 12 0.815 1.346 0.776 Vibration 13 0.868 1.222 0.627 Vibration 14 0.911 1.128 0.533 Vibration 15 0.928 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.778043D-51 -51.108996 -117.682813 Total V=0 0.237471D+17 16.375611 37.706238 Vib (Bot) 0.109257D-64 -64.961549 -149.579495 Vib (Bot) 1 0.276950D+01 0.442401 1.018666 Vib (Bot) 2 0.216630D+01 0.335719 0.773021 Vib (Bot) 3 0.131231D+01 0.118035 0.271786 Vib (Bot) 4 0.121786D+01 0.085596 0.197093 Vib (Bot) 5 0.860842D+00 -0.065077 -0.149845 Vib (Bot) 6 0.802403D+00 -0.095607 -0.220144 Vib (Bot) 7 0.672513D+00 -0.172299 -0.396734 Vib (Bot) 8 0.545243D+00 -0.263410 -0.606523 Vib (Bot) 9 0.543628D+00 -0.264699 -0.609491 Vib (Bot) 10 0.451422D+00 -0.345417 -0.795352 Vib (Bot) 11 0.422988D+00 -0.373672 -0.860412 Vib (Bot) 12 0.373505D+00 -0.427704 -0.984824 Vib (Bot) 13 0.316812D+00 -0.499198 -1.149446 Vib (Bot) 14 0.281011D+00 -0.551276 -1.269360 Vib (Bot) 15 0.269005D+00 -0.570239 -1.313025 Vib (V=0) 0.333471D+03 2.523058 5.809556 Vib (V=0) 1 0.331427D+01 0.520388 1.198238 Vib (V=0) 2 0.272325D+01 0.435088 1.001827 Vib (V=0) 3 0.190433D+01 0.279743 0.644131 Vib (V=0) 4 0.181650D+01 0.259236 0.596912 Vib (V=0) 5 0.149551D+01 0.174791 0.402470 Vib (V=0) 6 0.144544D+01 0.159999 0.368412 Vib (V=0) 7 0.133802D+01 0.126462 0.291189 Vib (V=0) 8 0.123979D+01 0.093348 0.214943 Vib (V=0) 9 0.123860D+01 0.092931 0.213982 Vib (V=0) 10 0.117363D+01 0.069532 0.160104 Vib (V=0) 11 0.115492D+01 0.062551 0.144030 Vib (V=0) 12 0.112410D+01 0.050807 0.116986 Vib (V=0) 13 0.109192D+01 0.038191 0.087938 Vib (V=0) 14 0.107356D+01 0.030825 0.070977 Vib (V=0) 15 0.106777D+01 0.028478 0.065573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.966340D+06 5.985130 13.781271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023826 0.000000000 0.000020890 2 8 -0.000016802 0.000000000 -0.000027772 3 6 -0.000019757 0.000000000 0.000021482 4 6 0.000052749 0.000000000 0.000020676 5 6 0.000005990 0.000000000 -0.000053334 6 6 0.000087130 0.000000000 -0.000034773 7 6 -0.000079454 0.000000000 0.000033162 8 6 0.000070042 0.000000000 -0.000038068 9 8 -0.000051292 0.000000000 0.000019879 10 1 -0.000003266 0.000000000 -0.000000325 11 1 0.000013379 0.000000000 -0.000003578 12 1 -0.000025860 0.000000000 0.000022996 13 6 0.000027337 0.000000000 0.000031612 14 8 -0.000021846 0.000000000 -0.000015399 15 1 -0.000006890 0.000000000 -0.000004658 16 1 0.000004554 0.000000000 0.000026492 17 1 0.000005320 0.000000000 -0.000001374 18 1 -0.000008755 -0.000001790 -0.000008955 19 1 -0.000008755 0.000001790 -0.000008955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087130 RMS 0.000026357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120657 RMS 0.000023120 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 --- 0.00298 0.00563 0.00847 0.01305 0.01361 Eigenvalues --- 0.01648 0.01702 0.01885 0.02174 0.02393 Eigenvalues --- 0.02506 0.02734 0.03059 0.07407 0.09002 Eigenvalues --- 0.09070 0.10626 0.11319 0.11776 0.13524 Eigenvalues --- 0.14044 0.16723 0.17847 0.18192 0.18592 Eigenvalues --- 0.19071 0.19169 0.19289 0.22216 0.22674 Eigenvalues --- 0.23264 0.30178 0.30628 0.31906 0.34124 Eigenvalues --- 0.34169 0.35478 0.35685 0.36203 0.36369 Eigenvalues --- 0.36587 0.37535 0.39154 0.40711 0.44682 Eigenvalues --- 0.46408 0.47515 0.48594 0.51591 0.52480 Eigenvalues --- 0.78174 Angle between quadratic step and forces= 34.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032250 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69567 0.00000 0.00000 -0.00006 -0.00006 2.69561 R2 2.05435 0.00000 0.00000 -0.00001 -0.00001 2.05434 R3 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R4 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R5 2.58729 0.00006 0.00000 0.00006 0.00006 2.58735 R6 2.62600 0.00005 0.00000 0.00008 0.00008 2.62607 R7 2.65949 -0.00002 0.00000 -0.00004 -0.00004 2.65945 R8 2.65287 0.00000 0.00000 -0.00003 -0.00003 2.65284 R9 2.05115 -0.00003 0.00000 -0.00004 -0.00004 2.05111 R10 2.64007 0.00002 0.00000 0.00003 0.00003 2.64010 R11 2.78680 -0.00001 0.00000 -0.00002 -0.00002 2.78678 R12 2.62853 0.00006 0.00000 0.00016 0.00016 2.62869 R13 2.05044 -0.00001 0.00000 -0.00003 -0.00003 2.05041 R14 2.63127 -0.00001 0.00000 -0.00005 -0.00005 2.63122 R15 2.05085 0.00000 0.00000 -0.00002 -0.00002 2.05083 R16 2.56858 0.00006 0.00000 0.00015 0.00015 2.56873 R17 1.83502 0.00000 0.00000 0.00000 0.00000 1.83502 R18 2.30576 -0.00003 0.00000 -0.00005 -0.00005 2.30571 R19 2.09896 0.00000 0.00000 0.00003 0.00003 2.09898 A1 1.84850 0.00000 0.00000 -0.00002 -0.00002 1.84848 A2 1.93251 0.00001 0.00000 0.00009 0.00009 1.93260 A3 1.93251 0.00001 0.00000 0.00009 0.00009 1.93260 A4 1.91577 -0.00001 0.00000 -0.00008 -0.00008 1.91569 A5 1.91577 -0.00001 0.00000 -0.00008 -0.00008 1.91569 A6 1.91770 0.00000 0.00000 -0.00001 -0.00001 1.91768 A7 2.03105 0.00012 0.00000 0.00032 0.00032 2.03137 A8 2.20261 0.00007 0.00000 0.00018 0.00018 2.20279 A9 1.98651 -0.00005 0.00000 -0.00009 -0.00009 1.98642 A10 2.09407 -0.00002 0.00000 -0.00009 -0.00009 2.09397 A11 2.08499 0.00003 0.00000 0.00014 0.00014 2.08513 A12 2.11580 -0.00001 0.00000 -0.00008 -0.00008 2.11572 A13 2.08239 -0.00002 0.00000 -0.00006 -0.00006 2.08233 A14 2.10285 -0.00002 0.00000 -0.00008 -0.00008 2.10277 A15 2.06967 0.00001 0.00000 0.00003 0.00003 2.06970 A16 2.11067 0.00001 0.00000 0.00005 0.00005 2.11072 A17 2.09200 -0.00001 0.00000 -0.00002 -0.00002 2.09198 A18 2.07612 0.00004 0.00000 0.00034 0.00034 2.07646 A19 2.11506 -0.00003 0.00000 -0.00031 -0.00031 2.11474 A20 2.09485 0.00000 0.00000 0.00002 0.00002 2.09487 A21 2.12251 -0.00002 0.00000 -0.00016 -0.00016 2.12235 A22 2.06583 0.00001 0.00000 0.00014 0.00014 2.06596 A23 2.09761 0.00002 0.00000 0.00004 0.00004 2.09765 A24 2.09721 -0.00002 0.00000 -0.00003 -0.00003 2.09717 A25 2.08837 0.00000 0.00000 -0.00001 -0.00001 2.08836 A26 1.87215 0.00000 0.00000 -0.00004 -0.00004 1.87210 A27 2.18116 0.00001 0.00000 0.00004 0.00004 2.18120 A28 2.00265 -0.00001 0.00000 -0.00008 -0.00008 2.00257 A29 2.09938 0.00000 0.00000 0.00004 0.00004 2.09941 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06577 -0.00001 0.00000 -0.00006 -0.00006 -1.06582 D3 1.06577 0.00001 0.00000 0.00006 0.00006 1.06582 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 0.000121 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-6.546470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.4073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4747 -DE/DX = 0.0 ! ! R12 R(6,7) 1.391 -DE/DX = 0.0001 ! ! R13 R(6,12) 1.085 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3924 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3592 -DE/DX = 0.0001 ! ! R17 R(9,10) 0.971 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2202 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1107 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.911 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.7246 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7246 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.7657 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.7657 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3709 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.2005 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 113.8184 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9811 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4614 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.2265 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.3121 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4845 -DE/DX = 0.0 ! ! A15 A(4,5,13) 118.5831 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.9324 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.8629 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.9532 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.184 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0259 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.6108 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.3633 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1842 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.1612 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6546 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.2661 -DE/DX = 0.0 ! ! A27 A(5,13,14) 124.9711 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.7435 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.2854 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.064 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.064 -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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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 2 days 3 hours 52 minutes 2.6 seconds. File lengths (MBytes): RWF= 58366 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 18:09:35 2017.