Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124507/Gau-15323.inp" -scrdir="/scratch/webmo-13362/124507/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Piperonaldehyde --------------- 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 H 8 B8 3 A7 4 D6 0 C 7 B9 8 A8 3 D7 0 O 10 B10 7 A9 8 D8 0 H 10 B11 7 A10 8 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 O 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.43677 B2 1.36638 B3 1.39282 B4 1.37267 B5 1.39838 B6 1.3877 B7 1.36491 B8 1.08184 B9 1.47608 B10 1.20411 B11 1.10728 B12 1.08399 B13 1.08085 B14 1.44 B15 1.12345 B16 1.11543 A1 106.10924 A2 109.32656 A3 122.41162 A4 116.28138 A5 121.3899 A6 122.01105 A7 123.19544 A8 119.40591 A9 124.37423 A10 114.91645 A11 119.10831 A12 122.41145 A13 106.24453 A14 109.97019 A15 109.90194 D1 9.87657 D2 177.79367 D3 -0.0061 D4 0.00412 D5 -0.01258 D6 179.5974 D7 179.71278 D8 -0.11758 D9 -179.6034 D10 -179.79739 D11 179.45432 D12 -15.34009 D13 102.91006 D14 -133.93877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4368 estimate D2E/DX2 ! ! R2 R(1,15) 1.44 estimate D2E/DX2 ! ! R3 R(1,16) 1.1234 estimate D2E/DX2 ! ! R4 R(1,17) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3664 estimate D2E/DX2 ! ! R6 R(3,4) 1.3928 estimate D2E/DX2 ! ! R7 R(3,8) 1.3649 estimate D2E/DX2 ! ! R8 R(4,5) 1.3727 estimate D2E/DX2 ! ! R9 R(4,15) 1.3588 estimate D2E/DX2 ! ! R10 R(5,6) 1.3984 estimate D2E/DX2 ! ! R11 R(5,14) 1.0809 estimate D2E/DX2 ! ! R12 R(6,7) 1.3877 estimate D2E/DX2 ! ! R13 R(6,13) 1.084 estimate D2E/DX2 ! ! R14 R(7,8) 1.4072 estimate D2E/DX2 ! ! R15 R(7,10) 1.4761 estimate D2E/DX2 ! ! R16 R(8,9) 1.0818 estimate D2E/DX2 ! ! R17 R(10,11) 1.2041 estimate D2E/DX2 ! ! R18 R(10,12) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,15) 106.2445 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.9702 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9019 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.3636 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.6875 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.5314 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.1092 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.3266 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.6194 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.0111 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.4116 estimate D2E/DX2 ! ! A12 A(3,4,15) 109.614 estimate D2E/DX2 ! ! A13 A(5,4,15) 127.9418 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.2814 estimate D2E/DX2 ! ! A15 A(4,5,14) 121.3048 estimate D2E/DX2 ! ! A16 A(6,5,14) 122.4115 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.3899 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5015 estimate D2E/DX2 ! ! A19 A(7,6,13) 119.1083 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.5375 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.0561 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.4059 estimate D2E/DX2 ! ! A23 A(3,8,7) 116.3686 estimate D2E/DX2 ! ! A24 A(3,8,9) 123.1954 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.4346 estimate D2E/DX2 ! ! A26 A(7,10,11) 124.3742 estimate D2E/DX2 ! ! A27 A(7,10,12) 114.9164 estimate D2E/DX2 ! ! A28 A(11,10,12) 120.7073 estimate D2E/DX2 ! ! A29 A(1,15,4) 106.222 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -15.3401 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 102.9101 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -133.9388 estimate D2E/DX2 ! ! D4 D(2,1,15,4) 15.1997 estimate D2E/DX2 ! ! D5 D(16,1,15,4) -103.4506 estimate D2E/DX2 ! ! D6 D(17,1,15,4) 133.9395 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 9.8766 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -172.5044 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 177.7937 estimate D2E/DX2 ! ! D10 D(2,3,4,15) -0.2813 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -0.0126 estimate D2E/DX2 ! ! D12 D(8,3,4,15) -178.0875 estimate D2E/DX2 ! ! D13 D(2,3,8,7) -177.3188 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 2.2473 estimate D2E/DX2 ! ! D15 D(4,3,8,7) 0.0314 estimate D2E/DX2 ! ! D16 D(4,3,8,9) 179.5974 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0061 estimate D2E/DX2 ! ! D18 D(3,4,5,14) -179.4629 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 177.6943 estimate D2E/DX2 ! ! D20 D(15,4,5,14) -1.7624 estimate D2E/DX2 ! ! D21 D(3,4,15,1) -9.4232 estimate D2E/DX2 ! ! D22 D(5,4,15,1) 172.6376 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0041 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 179.8168 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.4543 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.733 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.016 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -179.7308 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -179.7974 estimate D2E/DX2 ! ! D30 D(13,6,7,10) 0.4558 estimate D2E/DX2 ! ! D31 D(6,7,8,3) -0.0332 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -179.6119 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 179.7128 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.134 estimate D2E/DX2 ! ! D35 D(6,7,10,11) 179.6347 estimate D2E/DX2 ! ! D36 D(6,7,10,12) 0.1489 estimate D2E/DX2 ! ! D37 D(8,7,10,11) -0.1176 estimate D2E/DX2 ! ! D38 D(8,7,10,12) -179.6034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 102. 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 1.436772 3 6 0 1.312729 0.000000 1.815901 4 6 0 2.114869 0.225443 0.699792 5 6 0 3.481526 0.322748 0.783493 6 6 0 4.035214 0.182809 2.059943 7 6 0 3.237657 -0.041803 3.173117 8 6 0 1.837808 -0.139114 3.068063 9 1 0 1.232612 -0.308330 3.948680 10 6 0 3.876124 -0.175686 4.497222 11 8 0 3.277411 -0.365033 5.524634 12 1 0 4.979263 -0.080086 4.495002 13 1 0 5.109939 0.247625 2.185665 14 1 0 4.086209 0.506591 -0.093318 15 8 0 1.333255 0.365740 -0.402822 16 1 0 -0.235909 -1.029205 -0.383693 17 1 0 -0.727758 0.755229 -0.379704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436772 0.000000 3 C 2.240704 1.366381 0.000000 4 C 2.239018 2.250918 1.392821 0.000000 5 C 3.583163 3.556960 2.423574 1.372672 0.000000 6 C 4.534285 4.087140 2.739507 2.353626 1.398384 7 C 4.533524 3.674107 2.355659 2.729360 2.429541 8 C 3.579092 2.461301 1.364907 2.412130 2.852085 9 H 4.148069 2.814976 2.156441 3.408602 3.933737 10 C 5.939714 4.941817 3.713670 4.205163 3.767748 11 O 6.433993 5.252171 4.212829 4.997927 4.795115 12 H 6.708541 5.843993 4.541748 4.764633 4.022535 13 H 5.563266 5.170458 3.823199 3.343465 2.150222 14 H 4.118549 4.392598 3.404988 2.143421 1.080851 15 O 1.440000 2.301182 2.248759 1.358808 2.454437 16 H 1.123448 2.104520 2.880235 2.876497 4.124249 17 H 1.115427 2.097519 3.091058 3.086505 4.388410 6 7 8 9 10 6 C 0.000000 7 C 1.387697 0.000000 8 C 2.438962 1.407154 0.000000 9 H 3.415132 2.166273 1.081842 0.000000 10 C 2.468635 1.476083 2.489692 2.703081 0.000000 11 O 3.588661 2.373962 2.856264 2.582257 1.204112 12 H 2.624854 2.186788 3.450852 3.793146 1.107276 13 H 1.083993 2.136415 3.411017 4.295460 2.654202 14 H 2.178065 3.419119 3.932757 5.014466 4.645718 15 O 3.660499 4.071876 3.543514 4.404551 5.547049 16 H 5.067823 5.068680 4.123976 4.630947 6.438994 17 H 5.381956 5.383522 4.389655 4.869201 6.771022 11 12 13 14 15 11 O 0.000000 12 H 2.009387 0.000000 13 H 3.857749 2.336131 0.000000 14 H 5.742410 4.711096 2.511743 0.000000 15 O 6.280805 6.122158 4.580126 2.773876 0.000000 16 H 6.906003 7.204201 6.067124 4.596052 2.099646 17 H 7.222021 7.551861 6.396678 4.828884 2.097621 16 17 16 H 0.000000 17 H 1.850982 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907976 -0.683727 0.114077 2 8 0 1.724057 -1.473250 -0.084169 3 6 0 0.672660 -0.603041 -0.018602 4 6 0 1.155225 0.703507 -0.014938 5 6 0 0.323136 1.795123 0.000256 6 6 0 -1.049329 1.527387 0.011881 7 6 0 -1.532002 0.226342 0.008213 8 6 0 -0.663634 -0.880811 -0.007010 9 1 0 -1.059419 -1.887616 -0.015955 10 6 0 -2.991073 0.002993 0.014902 11 8 0 -3.512758 -1.082205 0.006139 12 1 0 -3.604126 0.925056 0.019971 13 1 0 -1.753783 2.351131 0.027108 14 1 0 0.717010 2.801634 -0.005797 15 8 0 2.512778 0.688508 -0.071369 16 1 0 3.291057 -0.822806 1.160997 17 1 0 3.678893 -0.958460 -0.643806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8880373 0.7556404 0.6019815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.8878189094 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.93D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.45D-07 NBFU= 332 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -534.058635246 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0037 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69004 -19.68539 -19.62310 -10.68360 -10.63003 Alpha occ. eigenvalues -- -10.62739 -10.62131 -10.56807 -10.56608 -10.56383 Alpha occ. eigenvalues -- -10.56144 -1.27402 -1.17837 -1.17584 -0.99125 Alpha occ. eigenvalues -- -0.88906 -0.87428 -0.79790 -0.74569 -0.73155 Alpha occ. eigenvalues -- -0.68011 -0.62653 -0.62169 -0.61377 -0.58084 Alpha occ. eigenvalues -- -0.54122 -0.53346 -0.52469 -0.49729 -0.49557 Alpha occ. eigenvalues -- -0.48832 -0.47697 -0.46846 -0.46189 -0.43238 Alpha occ. eigenvalues -- -0.39932 -0.33610 -0.32278 -0.28547 Alpha virt. eigenvalues -- -0.03182 0.00659 0.00931 0.01538 0.02663 Alpha virt. eigenvalues -- 0.03275 0.03407 0.04041 0.04864 0.05354 Alpha virt. eigenvalues -- 0.06268 0.07390 0.08203 0.08591 0.09143 Alpha virt. eigenvalues -- 0.10620 0.10778 0.11850 0.12456 0.12503 Alpha virt. eigenvalues -- 0.13779 0.14046 0.15122 0.15321 0.15829 Alpha virt. eigenvalues -- 0.16476 0.16716 0.17256 0.18432 0.19776 Alpha virt. eigenvalues -- 0.20407 0.21580 0.21781 0.22027 0.22218 Alpha virt. eigenvalues -- 0.22480 0.22774 0.23433 0.23622 0.24624 Alpha virt. eigenvalues -- 0.25123 0.25836 0.27122 0.28112 0.29047 Alpha virt. eigenvalues -- 0.29691 0.30684 0.30933 0.31763 0.31854 Alpha virt. eigenvalues -- 0.32570 0.33200 0.33670 0.34979 0.35798 Alpha virt. eigenvalues -- 0.36559 0.38489 0.39555 0.41312 0.43572 Alpha virt. eigenvalues -- 0.44396 0.46821 0.47069 0.48976 0.50160 Alpha virt. eigenvalues -- 0.51600 0.52110 0.52911 0.54076 0.54595 Alpha virt. eigenvalues -- 0.55883 0.57084 0.58820 0.60597 0.61584 Alpha virt. eigenvalues -- 0.62131 0.62500 0.63430 0.65265 0.65998 Alpha virt. eigenvalues -- 0.66544 0.66925 0.68753 0.70154 0.70673 Alpha virt. eigenvalues -- 0.71594 0.71952 0.72966 0.74865 0.76203 Alpha virt. eigenvalues -- 0.77879 0.78984 0.79522 0.81415 0.81753 Alpha virt. eigenvalues -- 0.82566 0.83064 0.83850 0.85337 0.87076 Alpha virt. eigenvalues -- 0.87518 0.90043 0.91437 0.91712 0.93736 Alpha virt. eigenvalues -- 0.95694 0.96134 0.97377 0.99022 1.00339 Alpha virt. eigenvalues -- 1.02367 1.04081 1.07539 1.09010 1.09106 Alpha virt. eigenvalues -- 1.11510 1.13257 1.14194 1.15942 1.18519 Alpha virt. eigenvalues -- 1.19258 1.19630 1.20544 1.22965 1.23208 Alpha virt. eigenvalues -- 1.24441 1.25155 1.26068 1.27093 1.29462 Alpha virt. eigenvalues -- 1.31137 1.34624 1.35355 1.36049 1.38374 Alpha virt. eigenvalues -- 1.38766 1.40640 1.43669 1.46362 1.48599 Alpha virt. eigenvalues -- 1.50481 1.51499 1.53371 1.57993 1.60439 Alpha virt. eigenvalues -- 1.61001 1.61883 1.65053 1.66194 1.67802 Alpha virt. eigenvalues -- 1.74076 1.74883 1.76323 1.77939 1.78272 Alpha virt. eigenvalues -- 1.80217 1.84065 1.84477 1.86910 1.89292 Alpha virt. eigenvalues -- 1.92446 1.98175 1.99773 2.00962 2.03837 Alpha virt. eigenvalues -- 2.06321 2.11013 2.12048 2.17742 2.20479 Alpha virt. eigenvalues -- 2.21188 2.22875 2.24169 2.25771 2.37646 Alpha virt. eigenvalues -- 2.39419 2.43023 2.44776 2.48219 2.53200 Alpha virt. eigenvalues -- 2.54171 2.57828 2.60775 2.62410 2.64987 Alpha virt. eigenvalues -- 2.69395 2.69616 2.72855 2.74413 2.76248 Alpha virt. eigenvalues -- 2.76680 2.79080 2.88189 2.90356 2.91807 Alpha virt. eigenvalues -- 2.95944 2.97173 2.98021 2.98327 3.07870 Alpha virt. eigenvalues -- 3.10304 3.14067 3.14855 3.16909 3.18334 Alpha virt. eigenvalues -- 3.20779 3.25252 3.25867 3.28030 3.31404 Alpha virt. eigenvalues -- 3.32296 3.33055 3.34141 3.35007 3.35821 Alpha virt. eigenvalues -- 3.38107 3.39065 3.40533 3.43330 3.43805 Alpha virt. eigenvalues -- 3.46271 3.47722 3.49834 3.52049 3.57201 Alpha virt. eigenvalues -- 3.57882 3.59548 3.59718 3.60965 3.61937 Alpha virt. eigenvalues -- 3.62802 3.65671 3.67802 3.69249 3.69610 Alpha virt. eigenvalues -- 3.73862 3.76538 3.80158 3.80953 3.85554 Alpha virt. eigenvalues -- 3.89364 3.93813 3.95076 3.98354 4.01146 Alpha virt. eigenvalues -- 4.04082 4.06604 4.07268 4.11045 4.12723 Alpha virt. eigenvalues -- 4.17170 4.18464 4.42561 4.49098 4.65730 Alpha virt. eigenvalues -- 4.77209 4.88393 5.13058 5.15389 5.17495 Alpha virt. eigenvalues -- 5.27993 5.36690 5.50688 5.64337 5.79232 Alpha virt. eigenvalues -- 6.02724 6.14853 6.80819 6.87703 6.94233 Alpha virt. eigenvalues -- 6.95953 6.99031 7.01201 7.04773 7.08260 Alpha virt. eigenvalues -- 7.09795 7.20705 7.23998 7.28481 7.31354 Alpha virt. eigenvalues -- 7.41109 7.49713 23.77247 23.99054 24.05869 Alpha virt. eigenvalues -- 24.13688 24.16963 24.21371 24.25203 24.30514 Alpha virt. eigenvalues -- 50.10849 50.11834 50.15639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090234 0.199980 0.049329 -0.040158 -0.441792 0.183782 2 O 0.199980 8.342930 0.246837 0.038565 -0.053823 0.011362 3 C 0.049329 0.246837 8.232536 -0.212622 -2.877582 0.766567 4 C -0.040158 0.038565 -0.212622 9.782808 -2.878618 1.614422 5 C -0.441792 -0.053823 -2.877582 -2.878618 12.260632 -2.436011 6 C 0.183782 0.011362 0.766567 1.614422 -2.436011 9.161322 7 C -0.096414 -0.051818 -0.643402 -1.889972 1.761859 -1.406772 8 C -0.098339 -0.282771 0.135432 -1.261208 1.079623 -1.401219 9 H 0.002026 -0.001623 -0.032630 -0.012272 -0.017408 0.019403 10 C -0.022214 0.002401 -0.171839 -0.221287 0.457538 -0.463401 11 O -0.000123 0.000530 -0.007841 0.009238 -0.001093 0.029157 12 H 0.000171 0.000046 -0.006975 0.018554 0.026681 0.198305 13 H 0.000311 0.000162 -0.005678 0.018669 -0.006431 0.353903 14 H 0.001425 0.000149 -0.005281 0.018225 0.358436 -0.013306 15 O 0.252062 0.006686 0.234833 0.454699 -0.810426 0.056573 16 H 0.396772 -0.058713 -0.023279 0.012416 0.053567 -0.010194 17 H 0.446707 -0.048989 0.025834 -0.006626 -0.025604 0.005344 7 8 9 10 11 12 1 C -0.096414 -0.098339 0.002026 -0.022214 -0.000123 0.000171 2 O -0.051818 -0.282771 -0.001623 0.002401 0.000530 0.000046 3 C -0.643402 0.135432 -0.032630 -0.171839 -0.007841 -0.006975 4 C -1.889972 -1.261208 -0.012272 -0.221287 0.009238 0.018554 5 C 1.761859 1.079623 -0.017408 0.457538 -0.001093 0.026681 6 C -1.406772 -1.401219 0.019403 -0.463401 0.029157 0.198305 7 C 7.435837 1.244797 0.025073 -0.454743 -0.114051 -0.234020 8 C 1.244797 6.403701 0.380120 0.152863 -0.055647 -0.083603 9 H 0.025073 0.380120 0.468933 -0.007614 0.001505 0.000027 10 C -0.454743 0.152863 -0.007614 5.812888 0.442592 0.422269 11 O -0.114051 -0.055647 0.001505 0.442592 8.135646 -0.059331 12 H -0.234020 -0.083603 0.000027 0.422269 -0.059331 0.596222 13 H -0.026830 0.001789 -0.000252 0.001490 0.000728 0.006172 14 H -0.000894 -0.011724 0.000058 0.004301 0.000001 0.000063 15 O -0.064045 -0.032263 0.000216 -0.007896 -0.000078 -0.000018 16 H 0.011497 0.011077 0.000010 0.001321 0.000003 0.000000 17 H -0.006423 -0.002377 -0.000021 -0.000743 0.000000 0.000000 13 14 15 16 17 1 C 0.000311 0.001425 0.252062 0.396772 0.446707 2 O 0.000162 0.000149 0.006686 -0.058713 -0.048989 3 C -0.005678 -0.005281 0.234833 -0.023279 0.025834 4 C 0.018669 0.018225 0.454699 0.012416 -0.006626 5 C -0.006431 0.358436 -0.810426 0.053567 -0.025604 6 C 0.353903 -0.013306 0.056573 -0.010194 0.005344 7 C -0.026830 -0.000894 -0.064045 0.011497 -0.006423 8 C 0.001789 -0.011724 -0.032263 0.011077 -0.002377 9 H -0.000252 0.000058 0.000216 0.000010 -0.000021 10 C 0.001490 0.004301 -0.007896 0.001321 -0.000743 11 O 0.000728 0.000001 -0.000078 0.000003 0.000000 12 H 0.006172 0.000063 -0.000018 0.000000 0.000000 13 H 0.523331 -0.003622 -0.000339 0.000000 -0.000001 14 H -0.003622 0.511652 0.000030 -0.000011 -0.000008 15 O -0.000339 0.000030 8.371538 -0.063480 -0.044773 16 H 0.000000 -0.000011 -0.063480 0.557176 -0.050774 17 H -0.000001 -0.000008 -0.044773 -0.050774 0.542110 Mulliken charges: 1 1 C 0.076242 2 O -0.351913 3 C 0.295761 4 C 0.555167 5 C -0.449550 6 C -0.669237 7 C 0.510320 8 C -0.180250 9 H 0.174450 10 C 0.052072 11 O -0.381236 12 H 0.115437 13 H 0.136597 14 H 0.140504 15 O -0.353319 16 H 0.162612 17 H 0.166343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.405197 2 O -0.351913 3 C 0.295761 4 C 0.555167 5 C -0.309045 6 C -0.532641 7 C 0.510320 8 C -0.005800 10 C 0.167509 11 O -0.381236 15 O -0.353319 Electronic spatial extent (au): = 1756.3960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2752 Y= 2.1405 Z= 0.3439 Tot= 3.9277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4450 YY= -61.6241 ZZ= -63.9259 XY= -10.8039 XZ= 0.8821 YZ= -0.1876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1133 YY= 1.7075 ZZ= -0.5942 XY= -10.8039 XZ= 0.8821 YZ= -0.1876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5919 YYY= 9.4137 ZZZ= -0.0462 XYY= 2.8143 XXY= 13.7187 XXZ= 1.6860 XZZ= 5.9785 YZZ= -5.8353 YYZ= 0.0440 XYZ= -0.4634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1722.8314 YYYY= -476.6244 ZZZZ= -74.4149 XXXY= -166.5599 XXXZ= -0.0500 YYYX= 8.2386 YYYZ= -0.1286 ZZZX= 1.0196 ZZZY= -0.4537 XXYY= -386.6145 XXZZ= -280.5851 YYZZ= -104.0365 XXYZ= 1.0439 YYXZ= -0.0607 ZZXY= 0.7439 N-N= 5.748878189094D+02 E-N=-2.397898477234D+03 KE= 5.321136392158D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003180803 -0.002016141 -0.001750453 2 8 -0.002648054 -0.001185759 -0.010050470 3 6 -0.001364634 0.000379145 -0.000843907 4 6 -0.001011666 0.000575940 -0.000668936 5 6 -0.000004912 0.000266400 0.000030561 6 6 0.000000339 -0.000242794 -0.000444699 7 6 -0.000232077 -0.000601524 0.000142693 8 6 0.000389308 0.000081980 0.000364782 9 1 -0.000001771 0.000159847 0.000025436 10 6 -0.000369360 0.000614897 0.000608273 11 8 0.000210469 -0.000268159 -0.000496009 12 1 0.000060303 -0.000263144 -0.000041968 13 1 -0.000061669 0.000085110 0.000014009 14 1 0.000073947 -0.000117006 0.000025977 15 8 -0.008624395 -0.002502470 -0.000653246 16 1 0.004437978 0.016459231 0.006942151 17 1 0.012326996 -0.011425554 0.006795806 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459231 RMS 0.004159039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018378993 RMS 0.003324053 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01082 0.01083 0.01452 0.01821 0.02106 Eigenvalues --- 0.02160 0.02190 0.02250 0.02280 0.02289 Eigenvalues --- 0.02339 0.02404 0.07679 0.10030 0.11515 Eigenvalues --- 0.11766 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.22000 0.22451 0.23492 0.23701 0.24542 Eigenvalues --- 0.24838 0.25000 0.31217 0.32032 0.32890 Eigenvalues --- 0.35022 0.35516 0.35773 0.35892 0.36493 Eigenvalues --- 0.38576 0.41656 0.42508 0.45256 0.47002 Eigenvalues --- 0.48811 0.49298 0.51029 0.52204 1.02784 RFO step: Lambda=-2.93433167D-03 EMin= 1.08232883D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01663338 RMS(Int)= 0.00013382 Iteration 2 RMS(Cart)= 0.00014107 RMS(Int)= 0.00005189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71510 -0.01061 0.00000 -0.02778 -0.02773 2.68737 R2 2.72121 -0.00907 0.00000 -0.02409 -0.02404 2.69716 R3 2.12301 -0.01838 0.00000 -0.05833 -0.05833 2.06468 R4 2.10785 -0.01809 0.00000 -0.05597 -0.05597 2.05188 R5 2.58209 -0.00143 0.00000 -0.00237 -0.00239 2.57970 R6 2.63205 -0.00014 0.00000 0.00137 0.00131 2.63336 R7 2.57930 0.00021 0.00000 0.00049 0.00049 2.57979 R8 2.59397 -0.00009 0.00000 -0.00008 -0.00008 2.59389 R9 2.56778 -0.00118 0.00000 -0.00171 -0.00173 2.56605 R10 2.64256 -0.00001 0.00000 -0.00013 -0.00013 2.64244 R11 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R12 2.62237 0.00043 0.00000 0.00072 0.00072 2.62309 R13 2.04845 -0.00005 0.00000 -0.00015 -0.00015 2.04830 R14 2.65914 -0.00028 0.00000 -0.00073 -0.00073 2.65840 R15 2.78939 0.00001 0.00000 0.00004 0.00004 2.78943 R16 2.04439 0.00000 0.00000 -0.00001 -0.00001 2.04438 R17 2.27544 -0.00049 0.00000 -0.00047 -0.00047 2.27497 R18 2.09245 0.00004 0.00000 0.00011 0.00011 2.09256 A1 1.85432 0.00649 0.00000 0.02399 0.02410 1.87842 A2 1.91934 -0.00184 0.00000 -0.00834 -0.00837 1.91097 A3 1.91815 -0.00214 0.00000 -0.00872 -0.00873 1.90942 A4 1.90875 -0.00139 0.00000 -0.00449 -0.00449 1.90427 A5 1.91441 -0.00205 0.00000 -0.00770 -0.00770 1.90671 A6 1.94659 0.00116 0.00000 0.00601 0.00597 1.95256 A7 1.85196 -0.00213 0.00000 -0.01032 -0.01030 1.84165 A8 1.90811 -0.00084 0.00000 -0.00054 -0.00061 1.90749 A9 2.24483 0.00066 0.00000 0.00057 0.00061 2.24545 A10 2.12949 0.00019 0.00000 0.00023 0.00024 2.12974 A11 2.13649 0.00010 0.00000 -0.00023 -0.00022 2.13627 A12 1.91312 -0.00087 0.00000 -0.00044 -0.00051 1.91261 A13 2.23301 0.00078 0.00000 0.00094 0.00097 2.23398 A14 2.02949 -0.00022 0.00000 -0.00039 -0.00041 2.02909 A15 2.11717 0.00019 0.00000 0.00071 0.00070 2.11787 A16 2.13648 0.00004 0.00000 -0.00025 -0.00025 2.13623 A17 2.11865 0.00015 0.00000 0.00070 0.00070 2.11935 A18 2.08570 -0.00007 0.00000 -0.00031 -0.00031 2.08539 A19 2.07883 -0.00008 0.00000 -0.00039 -0.00039 2.07844 A20 2.12123 -0.00003 0.00000 -0.00011 -0.00012 2.12111 A21 2.07792 0.00023 0.00000 0.00091 0.00091 2.07884 A22 2.08403 -0.00020 0.00000 -0.00080 -0.00080 2.08323 A23 2.03101 -0.00018 0.00000 -0.00020 -0.00022 2.03079 A24 2.15017 0.00010 0.00000 0.00019 0.00019 2.15036 A25 2.10198 0.00008 0.00000 0.00006 0.00006 2.10204 A26 2.17074 -0.00010 0.00000 -0.00036 -0.00061 2.17013 A27 2.00567 0.00005 0.00000 0.00031 0.00006 2.00573 A28 2.10674 0.00006 0.00000 0.00037 0.00012 2.10686 A29 1.85392 -0.00261 0.00000 -0.01156 -0.01154 1.84239 D1 -0.26774 -0.00042 0.00000 0.00152 0.00151 -0.26622 D2 1.79612 0.00065 0.00000 0.00546 0.00543 1.80155 D3 -2.33767 -0.00057 0.00000 0.00158 0.00161 -2.33606 D4 0.26528 0.00038 0.00000 -0.00200 -0.00198 0.26330 D5 -1.80555 -0.00035 0.00000 -0.00322 -0.00323 -1.80878 D6 2.33769 0.00044 0.00000 -0.00279 -0.00280 2.33488 D7 0.17238 -0.00048 0.00000 -0.00327 -0.00328 0.16910 D8 -3.01077 -0.00016 0.00000 0.00417 0.00416 -3.00661 D9 3.10308 0.00035 0.00000 0.00758 0.00757 3.11066 D10 -0.00491 0.00001 0.00000 -0.00057 -0.00057 -0.00548 D11 -0.00022 0.00003 0.00000 0.00071 0.00071 0.00049 D12 -3.10821 -0.00031 0.00000 -0.00744 -0.00744 -3.11565 D13 -3.09480 -0.00048 0.00000 -0.01464 -0.01464 -3.10944 D14 0.03922 -0.00032 0.00000 -0.00848 -0.00848 0.03074 D15 0.00055 -0.00014 0.00000 -0.00638 -0.00637 -0.00583 D16 3.13457 0.00002 0.00000 -0.00022 -0.00022 3.13435 D17 -0.00011 0.00008 0.00000 0.00458 0.00458 0.00448 D18 -3.13222 -0.00014 0.00000 -0.00429 -0.00429 -3.13651 D19 3.10135 0.00045 0.00000 0.01428 0.01428 3.11563 D20 -0.03076 0.00023 0.00000 0.00541 0.00541 -0.02535 D21 -0.16447 0.00059 0.00000 0.00442 0.00441 -0.16005 D22 3.01309 0.00025 0.00000 -0.00427 -0.00428 3.00881 D23 0.00007 -0.00007 0.00000 -0.00401 -0.00401 -0.00394 D24 3.13840 -0.00008 0.00000 -0.00359 -0.00359 3.13481 D25 3.13207 0.00015 0.00000 0.00497 0.00497 3.13703 D26 -0.01279 0.00015 0.00000 0.00539 0.00539 -0.00740 D27 0.00028 -0.00004 0.00000 -0.00173 -0.00173 -0.00145 D28 -3.13689 -0.00006 0.00000 -0.00187 -0.00187 -3.13876 D29 -3.13806 -0.00003 0.00000 -0.00215 -0.00215 -3.14021 D30 0.00796 -0.00005 0.00000 -0.00229 -0.00229 0.00567 D31 -0.00058 0.00015 0.00000 0.00686 0.00686 0.00628 D32 -3.13482 -0.00001 0.00000 0.00089 0.00089 -3.13393 D33 3.13658 0.00016 0.00000 0.00701 0.00700 -3.13960 D34 0.00234 0.00000 0.00000 0.00103 0.00103 0.00337 D35 3.13522 0.00033 0.00000 0.02318 0.02318 -3.12479 D36 0.00260 -0.00024 0.00000 -0.01829 -0.01829 -0.01569 D37 -0.00205 0.00031 0.00000 0.02305 0.02304 0.02099 D38 -3.13467 -0.00026 0.00000 -0.01843 -0.01842 3.13009 Item Value Threshold Converged? Maximum Force 0.018379 0.000450 NO RMS Force 0.003324 0.000300 NO Maximum Displacement 0.059128 0.001800 NO RMS Displacement 0.016615 0.001200 NO Predicted change in Energy=-1.484700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013744 -0.006720 0.009966 2 8 0 -0.003491 -0.001328 1.431947 3 6 0 1.307302 0.009376 1.813071 4 6 0 2.109799 0.232057 0.695799 5 6 0 3.476384 0.329760 0.779524 6 6 0 4.029732 0.187568 2.055799 7 6 0 3.232136 -0.034855 3.169863 8 6 0 1.832137 -0.125546 3.066076 9 1 0 1.226908 -0.292277 3.947138 10 6 0 3.870223 -0.173716 4.493659 11 8 0 3.272207 -0.384309 5.517041 12 1 0 4.975199 -0.101593 4.488872 13 1 0 5.104607 0.249222 2.181134 14 1 0 4.082167 0.507420 -0.097804 15 8 0 1.328688 0.358804 -0.407684 16 1 0 -0.210324 -1.012411 -0.353512 17 1 0 -0.696469 0.725476 -0.362141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422096 0.000000 3 C 2.219176 1.365118 0.000000 4 C 2.218295 2.249972 1.393515 0.000000 5 C 3.563049 3.555953 2.424001 1.372629 0.000000 6 C 4.511247 4.085555 2.739032 2.353237 1.398317 7 C 4.510409 3.672976 2.355383 2.729812 2.430292 8 C 3.558157 2.460759 1.365166 2.413128 2.852923 9 H 4.129726 2.815087 2.156780 3.409637 3.934571 10 C 5.916403 4.940593 3.713171 4.205649 3.768739 11 O 6.409996 5.250225 4.211323 4.997547 4.795378 12 H 6.684732 5.843132 4.541552 4.765421 4.023900 13 H 5.540431 5.168822 3.822633 3.342961 2.149909 14 H 4.102197 4.392215 3.405784 2.143796 1.080851 15 O 1.427276 2.299704 2.248179 1.357894 2.454161 16 H 1.092583 2.062264 2.835722 2.834206 4.083750 17 H 1.085807 2.056019 3.042934 3.039382 4.344272 6 7 8 9 10 6 C 0.000000 7 C 1.388081 0.000000 8 C 2.438878 1.406767 0.000000 9 H 3.415148 2.165955 1.081837 0.000000 10 C 2.469641 1.476101 2.488797 2.701825 0.000000 11 O 3.589023 2.373388 2.854469 2.579984 1.203862 12 H 2.626283 2.186894 3.450183 3.792034 1.107337 13 H 1.083913 2.136453 3.410665 4.295177 2.655249 14 H 2.177857 3.419687 3.933626 5.015334 4.646547 15 O 3.659742 4.071477 3.543313 4.404400 5.546724 16 H 5.022231 5.021983 4.080656 4.591276 6.391349 17 H 5.335987 5.337330 4.344049 4.827534 6.726219 11 12 13 14 15 11 O 0.000000 12 H 2.009288 0.000000 13 H 3.858410 2.337834 0.000000 14 H 5.742621 4.712324 2.511098 0.000000 15 O 6.279479 6.122522 4.579471 2.774844 0.000000 16 H 6.854628 7.153175 6.022013 4.560784 2.061971 17 H 7.179610 7.508941 6.351973 4.790906 2.058588 16 17 16 H 0.000000 17 H 1.804623 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886780 -0.683195 0.121399 2 8 0 1.723885 -1.475554 -0.084019 3 6 0 0.674061 -0.604733 -0.028456 4 6 0 1.159421 0.701491 -0.018976 5 6 0 0.329223 1.794475 -0.002594 6 6 0 -1.043513 1.528521 0.009794 7 6 0 -1.528962 0.228125 0.000955 8 6 0 -0.662996 -0.880272 -0.022583 9 1 0 -1.060671 -1.886273 -0.036291 10 6 0 -2.988270 0.006336 0.011138 11 8 0 -3.510238 -1.078434 0.021463 12 1 0 -3.600198 0.928741 0.041284 13 1 0 -1.746547 2.353279 0.029356 14 1 0 0.724217 2.800563 -0.000132 15 8 0 2.516539 0.683104 -0.060994 16 1 0 3.247118 -0.822711 1.143372 17 1 0 3.640126 -0.951014 -0.613257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8915550 0.7583926 0.6037915 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.0544001439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.92D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.40D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000120 0.000749 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -534.059965532 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001417257 -0.000330928 -0.000520940 2 8 0.000792446 0.000329428 -0.001695023 3 6 0.000731800 0.000028179 0.001577718 4 6 0.001670647 0.000235731 0.000389463 5 6 -0.000050342 -0.000276611 0.000267862 6 6 0.000016355 0.000042866 -0.000003811 7 6 -0.000030479 0.001278059 0.000142569 8 6 0.000311657 -0.000184886 -0.000142245 9 1 -0.000026959 0.000067980 -0.000005345 10 6 0.000296360 -0.003950051 -0.000485078 11 8 -0.000094739 0.001360010 0.000159052 12 1 -0.000059931 0.001333906 0.000204439 13 1 0.000006626 0.000089349 0.000044952 14 1 0.000022755 -0.000005567 0.000024470 15 8 -0.001231543 -0.000115707 0.000975034 16 1 -0.000030855 -0.000730228 -0.000302458 17 1 -0.000906539 0.000828469 -0.000630662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950051 RMS 0.000870493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006595 RMS 0.000571363 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-03 DEPred=-1.48D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2527D-01 Trust test= 8.96D-01 RLast= 1.08D-01 DXMaxT set to 3.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01082 0.01155 0.01447 0.01821 0.02105 Eigenvalues --- 0.02160 0.02190 0.02248 0.02282 0.02289 Eigenvalues --- 0.02338 0.02404 0.07558 0.09971 0.11678 Eigenvalues --- 0.11919 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.22001 0.22453 0.23517 0.24308 0.24551 Eigenvalues --- 0.24849 0.25001 0.31292 0.32889 0.33313 Eigenvalues --- 0.35024 0.35516 0.35773 0.35828 0.35892 Eigenvalues --- 0.38597 0.41566 0.42505 0.45253 0.47000 Eigenvalues --- 0.48823 0.49300 0.51029 0.52809 1.02782 RFO step: Lambda=-4.86501213D-04 EMin= 1.08211273D-02 Quartic linear search produced a step of -0.09843. Iteration 1 RMS(Cart)= 0.01872752 RMS(Int)= 0.00155217 Iteration 2 RMS(Cart)= 0.00126976 RMS(Int)= 0.00100133 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00100133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68737 -0.00004 0.00273 -0.00778 -0.00505 2.68232 R2 2.69716 0.00015 0.00237 -0.00629 -0.00393 2.69323 R3 2.06468 0.00078 0.00574 -0.01408 -0.00834 2.05634 R4 2.05188 0.00137 0.00551 -0.01183 -0.00632 2.04555 R5 2.57970 0.00136 0.00023 0.00167 0.00191 2.58161 R6 2.63336 -0.00025 -0.00013 -0.00019 -0.00031 2.63305 R7 2.57979 0.00006 -0.00005 0.00023 0.00018 2.57997 R8 2.59389 0.00005 0.00001 0.00005 0.00006 2.59395 R9 2.56605 0.00147 0.00017 0.00200 0.00217 2.56822 R10 2.64244 0.00002 0.00001 0.00001 0.00002 2.64246 R11 2.04251 -0.00001 0.00000 -0.00002 -0.00002 2.04249 R12 2.62309 -0.00005 -0.00007 0.00012 0.00005 2.62314 R13 2.04830 0.00002 0.00001 0.00000 0.00002 2.04831 R14 2.65840 0.00007 0.00007 -0.00004 0.00003 2.65843 R15 2.78943 0.00007 0.00000 0.00019 0.00019 2.78961 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.27497 -0.00006 0.00005 -0.00018 -0.00013 2.27484 R18 2.09256 0.00003 -0.00001 0.00011 0.00009 2.09266 A1 1.87842 -0.00201 -0.00237 -0.00141 -0.00380 1.87462 A2 1.91097 0.00047 0.00082 -0.00088 -0.00005 1.91092 A3 1.90942 0.00070 0.00086 0.00078 0.00164 1.91106 A4 1.90427 0.00031 0.00044 -0.00110 -0.00066 1.90361 A5 1.90671 0.00051 0.00076 -0.00035 0.00041 1.90712 A6 1.95256 -0.00006 -0.00059 0.00279 0.00221 1.95476 A7 1.84165 0.00185 0.00101 0.00387 0.00489 1.84654 A8 1.90749 -0.00081 0.00006 -0.00314 -0.00307 1.90442 A9 2.24545 0.00081 -0.00006 0.00322 0.00315 2.24860 A10 2.12974 -0.00001 -0.00002 0.00005 0.00002 2.12976 A11 2.13627 0.00000 0.00002 -0.00011 -0.00009 2.13618 A12 1.91261 -0.00076 0.00005 -0.00288 -0.00282 1.90979 A13 2.23398 0.00076 -0.00010 0.00308 0.00298 2.23696 A14 2.02909 0.00006 0.00004 0.00008 0.00013 2.02921 A15 2.11787 0.00000 -0.00007 0.00028 0.00021 2.11808 A16 2.13623 -0.00006 0.00002 -0.00036 -0.00033 2.13590 A17 2.11935 -0.00004 -0.00007 0.00007 0.00000 2.11935 A18 2.08539 0.00005 0.00003 0.00014 0.00017 2.08556 A19 2.07844 -0.00001 0.00004 -0.00021 -0.00017 2.07827 A20 2.12111 -0.00005 0.00001 -0.00019 -0.00017 2.12094 A21 2.07884 0.00002 -0.00009 0.00032 0.00023 2.07907 A22 2.08323 0.00003 0.00008 -0.00013 -0.00005 2.08318 A23 2.03079 0.00004 0.00002 0.00008 0.00011 2.03090 A24 2.15036 -0.00005 -0.00002 -0.00017 -0.00019 2.15017 A25 2.10204 0.00000 -0.00001 0.00009 0.00008 2.10212 A26 2.17013 0.00002 0.00006 0.00114 -0.00409 2.16604 A27 2.00573 0.00005 -0.00001 0.00221 -0.00309 2.00264 A28 2.10686 0.00000 -0.00001 0.00197 -0.00340 2.10346 A29 1.84239 0.00172 0.00114 0.00318 0.00431 1.84670 D1 -0.26622 0.00010 -0.00015 -0.00134 -0.00149 -0.26772 D2 1.80155 -0.00042 -0.00053 -0.00396 -0.00449 1.79706 D3 -2.33606 0.00026 -0.00016 -0.00055 -0.00071 -2.33677 D4 0.26330 -0.00011 0.00019 0.00138 0.00158 0.26488 D5 -1.80878 0.00030 0.00032 0.00384 0.00416 -1.80462 D6 2.33488 -0.00014 0.00028 0.00131 0.00159 2.33647 D7 0.16910 0.00012 0.00032 0.00072 0.00105 0.17015 D8 -3.00661 0.00015 -0.00041 0.00507 0.00466 -3.00194 D9 3.11066 0.00004 -0.00075 0.00393 0.00317 3.11383 D10 -0.00548 0.00002 0.00006 0.00023 0.00029 -0.00519 D11 0.00049 -0.00001 -0.00007 -0.00016 -0.00023 0.00026 D12 -3.11565 -0.00003 0.00073 -0.00385 -0.00311 -3.11876 D13 -3.10944 0.00000 0.00144 -0.00564 -0.00420 -3.11364 D14 0.03074 -0.00002 0.00084 -0.00445 -0.00362 0.02712 D15 -0.00583 0.00002 0.00063 -0.00084 -0.00021 -0.00604 D16 3.13435 0.00000 0.00002 0.00035 0.00037 3.13472 D17 0.00448 -0.00003 -0.00045 0.00003 -0.00042 0.00406 D18 -3.13651 0.00000 0.00042 -0.00177 -0.00135 -3.13786 D19 3.11563 -0.00004 -0.00141 0.00434 0.00294 3.11857 D20 -0.02535 0.00000 -0.00053 0.00254 0.00201 -0.02334 D21 -0.16005 -0.00012 -0.00043 -0.00092 -0.00135 -0.16141 D22 3.00881 -0.00012 0.00042 -0.00481 -0.00439 3.00443 D23 -0.00394 0.00006 0.00039 0.00114 0.00154 -0.00240 D24 3.13481 0.00004 0.00035 0.00028 0.00064 3.13544 D25 3.13703 0.00002 -0.00049 0.00297 0.00248 3.13952 D26 -0.00740 0.00000 -0.00053 0.00211 0.00158 -0.00582 D27 -0.00145 -0.00005 0.00017 -0.00224 -0.00207 -0.00351 D28 -3.13876 -0.00011 0.00018 -0.00573 -0.00555 3.13887 D29 -3.14021 -0.00003 0.00021 -0.00138 -0.00117 -3.14137 D30 0.00567 -0.00009 0.00023 -0.00488 -0.00465 0.00101 D31 0.00628 0.00000 -0.00068 0.00201 0.00133 0.00762 D32 -3.13393 0.00002 -0.00009 0.00086 0.00077 -3.13316 D33 -3.13960 0.00007 -0.00069 0.00552 0.00483 -3.13477 D34 0.00337 0.00009 -0.00010 0.00436 0.00426 0.00763 D35 -3.12479 -0.00127 -0.00228 -0.09182 -0.09373 3.06467 D36 -0.01569 0.00132 0.00180 0.09623 0.09766 0.08198 D37 0.02099 -0.00133 -0.00227 -0.09524 -0.09714 -0.07614 D38 3.13009 0.00125 0.00181 0.09281 0.09425 -3.05884 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.095706 0.001800 NO RMS Displacement 0.018723 0.001200 NO Predicted change in Energy=-2.749343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010905 -0.000094 0.009429 2 8 0 -0.002658 -0.002416 1.428785 3 6 0 1.308223 0.005132 1.813290 4 6 0 2.109838 0.234808 0.697007 5 6 0 3.476797 0.328303 0.779955 6 6 0 4.031341 0.174837 2.054416 7 6 0 3.234654 -0.055914 3.167466 8 6 0 1.834258 -0.141604 3.064568 9 1 0 1.229507 -0.314278 3.944812 10 6 0 3.874254 -0.213658 4.488524 11 8 0 3.268380 -0.340238 5.521000 12 1 0 4.969600 -0.050948 4.495561 13 1 0 5.106471 0.233306 2.179160 14 1 0 4.082321 0.510301 -0.096649 15 8 0 1.324136 0.368474 -0.403813 16 1 0 -0.209529 -1.000589 -0.357348 17 1 0 -0.697549 0.731506 -0.357416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419422 0.000000 3 C 2.221930 1.366129 0.000000 4 C 2.221140 2.248202 1.393350 0.000000 5 C 3.565664 3.554850 2.423826 1.372661 0.000000 6 C 4.514031 4.086071 2.739035 2.353365 1.398328 7 C 4.513188 3.675060 2.355559 2.729999 2.430321 8 C 3.560691 2.463620 1.365263 2.413084 2.852754 9 H 4.131700 2.818844 2.156759 3.409504 3.934405 10 C 5.918899 4.943387 3.713390 4.205934 3.768975 11 O 6.411259 5.249765 4.208160 4.994376 4.792482 12 H 6.687049 5.842159 4.539098 4.763287 4.022191 13 H 5.543194 5.169316 3.822645 3.343140 2.150032 14 H 4.104654 4.390545 3.405684 2.143940 1.080841 15 O 1.425197 2.292675 2.246734 1.359044 2.457004 16 H 1.088168 2.056555 2.833146 2.831490 4.080247 17 H 1.082460 2.052323 3.043469 3.039727 4.345267 6 7 8 9 10 6 C 0.000000 7 C 1.388105 0.000000 8 C 2.438794 1.406783 0.000000 9 H 3.415129 2.166018 1.081836 0.000000 10 C 2.469916 1.476200 2.488860 2.701931 0.000000 11 O 3.586728 2.370886 2.851353 2.577216 1.203791 12 H 2.624976 2.184926 3.447655 3.789586 1.107387 13 H 1.083921 2.136374 3.410554 4.295139 2.655427 14 H 2.177663 3.419588 3.933454 5.015166 4.646635 15 O 3.661877 4.072372 3.542608 4.402914 5.547697 16 H 5.018288 5.017881 4.077308 4.588076 6.385846 17 H 5.337529 5.339199 4.345382 4.828704 6.728882 11 12 13 14 15 11 O 0.000000 12 H 2.007328 0.000000 13 H 3.856867 2.337787 0.000000 14 H 5.739677 4.710696 2.510959 0.000000 15 O 6.275807 6.121208 4.582147 2.778858 0.000000 16 H 6.861989 7.160722 6.017992 4.557492 2.056362 17 H 7.171680 7.502013 6.353666 4.792086 2.054545 16 17 16 H 0.000000 17 H 1.799533 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889541 -0.681731 0.116818 2 8 0 1.726806 -1.472320 -0.077543 3 6 0 0.673349 -0.604260 -0.022687 4 6 0 1.157966 0.702096 -0.025075 5 6 0 0.327192 1.794679 -0.008554 6 6 0 -1.045276 1.528142 0.016100 7 6 0 -1.530070 0.227452 0.020427 8 6 0 -0.663543 -0.880507 -0.003987 9 1 0 -1.060522 -1.886868 -0.008021 10 6 0 -2.989050 0.004641 0.050362 11 8 0 -3.507912 -1.079294 -0.020210 12 1 0 -3.600049 0.925911 -0.014828 13 1 0 -1.748729 2.352552 0.035763 14 1 0 0.721342 2.801075 -0.014152 15 8 0 2.515938 0.680264 -0.074430 16 1 0 3.250842 -0.811655 1.134998 17 1 0 3.637806 -0.953287 -0.616720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8951040 0.7582276 0.6038579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1605436285 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.58D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 -0.000017 -0.000275 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -534.059020108 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396023 0.000314828 0.001218654 2 8 0.000230853 0.000366967 0.001488647 3 6 0.000095754 0.000095048 0.000655697 4 6 0.000586238 -0.000127878 -0.000158924 5 6 -0.000191783 0.000330627 -0.000050490 6 6 -0.000050880 -0.000425871 0.000062470 7 6 0.000405567 -0.005101866 -0.001286331 8 6 -0.000165744 -0.000474598 -0.000233081 9 1 0.000009878 -0.000009601 0.000002410 10 6 -0.001599728 0.018398968 0.001760853 11 8 0.000216828 -0.006619362 0.000214215 12 1 0.001062752 -0.006266530 -0.000717706 13 1 0.000022792 -0.000191780 -0.000034116 14 1 0.000020879 0.000105458 0.000028938 15 8 0.001345754 0.000634122 -0.000139181 16 1 -0.000894784 -0.003395086 -0.001436678 17 1 -0.002490400 0.002366554 -0.001375377 ------------------------------------------------------------------- Cartesian Forces: Max 0.018398968 RMS 0.003114281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006265822 RMS 0.001488087 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.45D-04 DEPred=-2.75D-04 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.93D-01 DXMaxT set to 1.63D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82062. Iteration 1 RMS(Cart)= 0.01536804 RMS(Int)= 0.00081490 Iteration 2 RMS(Cart)= 0.00085404 RMS(Int)= 0.00014748 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00014748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68232 0.00156 0.00415 0.00000 0.00415 2.68647 R2 2.69323 0.00152 0.00322 0.00000 0.00322 2.69646 R3 2.05634 0.00379 0.00685 0.00000 0.00685 2.06319 R4 2.04555 0.00369 0.00519 0.00000 0.00519 2.05074 R5 2.58161 0.00025 -0.00157 0.00000 -0.00157 2.58004 R6 2.63305 0.00045 0.00026 0.00000 0.00026 2.63331 R7 2.57997 -0.00020 -0.00015 0.00000 -0.00015 2.57982 R8 2.59395 -0.00016 -0.00005 0.00000 -0.00005 2.59390 R9 2.56822 0.00025 -0.00178 0.00000 -0.00178 2.56644 R10 2.64246 0.00002 -0.00002 0.00000 -0.00002 2.64244 R11 2.04249 0.00001 0.00002 0.00000 0.00002 2.04251 R12 2.62314 -0.00010 -0.00004 0.00000 -0.00004 2.62310 R13 2.04831 0.00001 -0.00001 0.00000 -0.00001 2.04830 R14 2.65843 0.00007 -0.00002 0.00000 -0.00002 2.65841 R15 2.78961 0.00040 -0.00015 0.00000 -0.00015 2.78946 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27484 0.00077 0.00011 0.00000 0.00011 2.27495 R18 2.09266 0.00013 -0.00008 0.00000 -0.00008 2.09258 A1 1.87462 -0.00081 0.00312 0.00000 0.00312 1.87773 A2 1.91092 0.00033 0.00004 0.00000 0.00005 1.91097 A3 1.91106 0.00025 -0.00135 0.00000 -0.00135 1.90971 A4 1.90361 0.00021 0.00054 0.00000 0.00054 1.90415 A5 1.90712 0.00020 -0.00034 0.00000 -0.00034 1.90678 A6 1.95476 -0.00021 -0.00181 0.00000 -0.00181 1.95295 A7 1.84654 0.00027 -0.00401 0.00000 -0.00401 1.84253 A8 1.90442 0.00011 0.00252 0.00000 0.00252 1.90694 A9 2.24860 -0.00010 -0.00259 0.00000 -0.00258 2.24601 A10 2.12976 -0.00001 -0.00002 0.00000 -0.00002 2.12974 A11 2.13618 -0.00004 0.00007 0.00000 0.00007 2.13625 A12 1.90979 0.00013 0.00232 0.00000 0.00232 1.91210 A13 2.23696 -0.00009 -0.00245 0.00000 -0.00244 2.23452 A14 2.02921 -0.00002 -0.00010 0.00000 -0.00010 2.02911 A15 2.11808 0.00004 -0.00017 0.00000 -0.00017 2.11791 A16 2.13590 -0.00002 0.00027 0.00000 0.00027 2.13617 A17 2.11935 0.00006 0.00000 0.00000 0.00000 2.11935 A18 2.08556 -0.00003 -0.00014 0.00000 -0.00014 2.08542 A19 2.07827 -0.00002 0.00014 0.00000 0.00014 2.07841 A20 2.12094 0.00003 0.00014 0.00000 0.00014 2.12108 A21 2.07907 -0.00007 -0.00019 0.00000 -0.00019 2.07888 A22 2.08318 0.00003 0.00004 0.00000 0.00004 2.08322 A23 2.03090 -0.00002 -0.00009 0.00000 -0.00009 2.03081 A24 2.15017 0.00002 0.00016 0.00000 0.00016 2.15032 A25 2.10212 0.00000 -0.00007 0.00000 -0.00007 2.10205 A26 2.16604 0.00127 0.00335 0.00000 0.00414 2.17018 A27 2.00264 0.00073 0.00253 0.00000 0.00332 2.00596 A28 2.10346 -0.00028 0.00279 0.00000 0.00357 2.10704 A29 1.84670 0.00027 -0.00354 0.00000 -0.00354 1.84316 D1 -0.26772 -0.00005 0.00122 0.00000 0.00122 -0.26649 D2 1.79706 -0.00007 0.00368 0.00000 0.00368 1.80074 D3 -2.33677 0.00004 0.00058 0.00000 0.00058 -2.33619 D4 0.26488 0.00005 -0.00129 0.00000 -0.00129 0.26359 D5 -1.80462 0.00000 -0.00341 0.00000 -0.00341 -1.80803 D6 2.33647 0.00000 -0.00131 0.00000 -0.00131 2.33517 D7 0.17015 0.00013 -0.00086 0.00000 -0.00086 0.16929 D8 -3.00194 0.00004 -0.00383 0.00000 -0.00383 -3.00577 D9 3.11383 -0.00007 -0.00260 0.00000 -0.00260 3.11123 D10 -0.00519 0.00000 -0.00024 0.00000 -0.00024 -0.00543 D11 0.00026 0.00001 0.00019 0.00000 0.00019 0.00045 D12 -3.11876 0.00008 0.00256 0.00000 0.00255 -3.11621 D13 -3.11364 0.00019 0.00345 0.00000 0.00345 -3.11019 D14 0.02712 -0.00005 0.00297 0.00000 0.00297 0.03009 D15 -0.00604 0.00011 0.00017 0.00000 0.00017 -0.00586 D16 3.13472 -0.00014 -0.00031 0.00000 -0.00031 3.13441 D17 0.00406 0.00001 0.00034 0.00000 0.00034 0.00440 D18 -3.13786 0.00004 0.00111 0.00000 0.00111 -3.13675 D19 3.11857 -0.00007 -0.00241 0.00000 -0.00241 3.11616 D20 -0.02334 -0.00004 -0.00165 0.00000 -0.00165 -0.02499 D21 -0.16141 -0.00013 0.00111 0.00000 0.00111 -0.16030 D22 3.00443 -0.00006 0.00360 0.00000 0.00360 3.00803 D23 -0.00240 -0.00015 -0.00126 0.00000 -0.00126 -0.00366 D24 3.13544 0.00003 -0.00052 0.00000 -0.00052 3.13492 D25 3.13952 -0.00018 -0.00204 0.00000 -0.00204 3.13748 D26 -0.00582 0.00000 -0.00130 0.00000 -0.00130 -0.00712 D27 -0.00351 0.00027 0.00169 0.00000 0.00169 -0.00182 D28 3.13887 0.00045 0.00456 0.00000 0.00456 -3.13976 D29 -3.14137 0.00010 0.00096 0.00000 0.00096 -3.14042 D30 0.00101 0.00028 0.00382 0.00000 0.00382 0.00483 D31 0.00762 -0.00024 -0.00109 0.00000 -0.00109 0.00652 D32 -3.13316 -0.00001 -0.00063 0.00000 -0.00063 -3.13379 D33 -3.13477 -0.00042 -0.00396 0.00000 -0.00396 -3.13873 D34 0.00763 -0.00019 -0.00350 0.00000 -0.00350 0.00413 D35 3.06467 0.00609 0.07691 0.00000 0.07691 3.14158 D36 0.08198 -0.00616 -0.08015 0.00000 -0.08014 0.00183 D37 -0.07614 0.00627 0.07971 0.00000 0.07971 0.00357 D38 -3.05884 -0.00598 -0.07735 0.00000 -0.07735 -3.13618 Item Value Threshold Converged? Maximum Force 0.006266 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.078571 0.001800 NO RMS Displacement 0.015376 0.001200 NO Predicted change in Energy=-5.064512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013192 -0.005527 0.009795 2 8 0 -0.003385 -0.001516 1.431310 3 6 0 1.307423 0.008626 1.813044 4 6 0 2.109764 0.232558 0.695947 5 6 0 3.476417 0.329504 0.779538 6 6 0 4.029978 0.185290 2.055496 7 6 0 3.232544 -0.038623 3.169382 8 6 0 1.832472 -0.128414 3.065748 9 1 0 1.227328 -0.296209 3.946666 10 6 0 3.870905 -0.180872 4.492706 11 8 0 3.271637 -0.376496 5.518310 12 1 0 4.974719 -0.092526 4.490447 13 1 0 5.104899 0.246371 2.180729 14 1 0 4.082154 0.507940 -0.097661 15 8 0 1.327830 0.360545 -0.407065 16 1 0 -0.210222 -1.010289 -0.354274 17 1 0 -0.696705 0.726564 -0.361370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421616 0.000000 3 C 2.219671 1.365299 0.000000 4 C 2.218806 2.249655 1.393485 0.000000 5 C 3.563520 3.555756 2.423970 1.372635 0.000000 6 C 4.511748 4.085648 2.739032 2.353260 1.398319 7 C 4.510910 3.673351 2.355414 2.729845 2.430297 8 C 3.558613 2.461273 1.365183 2.413120 2.852893 9 H 4.130081 2.815762 2.156776 3.409613 3.934542 10 C 5.916856 4.941097 3.713211 4.205701 3.768782 11 O 6.410835 5.250709 4.211348 4.997607 4.795449 12 H 6.685847 5.843639 4.541781 4.765698 4.024160 13 H 5.540928 5.168911 3.822635 3.342993 2.149931 14 H 4.102639 4.391916 3.405766 2.143822 1.080850 15 O 1.426904 2.298444 2.247920 1.358100 2.454672 16 H 1.091791 2.061240 2.835259 2.833719 4.083121 17 H 1.085207 2.055357 3.043031 3.039445 4.344453 6 7 8 9 10 6 C 0.000000 7 C 1.388085 0.000000 8 C 2.438863 1.406770 0.000000 9 H 3.415145 2.165967 1.081837 0.000000 10 C 2.469691 1.476119 2.488808 2.701844 0.000000 11 O 3.589118 2.373425 2.854435 2.579866 1.203849 12 H 2.626538 2.187074 3.450328 3.792113 1.107346 13 H 1.083914 2.136439 3.410645 4.295170 2.655281 14 H 2.177822 3.419669 3.933595 5.015304 4.646564 15 O 3.660126 4.071638 3.543187 4.404134 5.546901 16 H 5.021523 5.021246 4.080055 4.590701 6.390363 17 H 5.336267 5.337669 4.344291 4.827747 6.726704 11 12 13 14 15 11 O 0.000000 12 H 2.009385 0.000000 13 H 3.858531 2.338075 0.000000 14 H 5.742673 4.712533 2.511073 0.000000 15 O 6.279465 6.122964 4.579952 2.775564 0.000000 16 H 6.856549 7.155223 6.021291 4.560193 2.060965 17 H 7.178796 7.508400 6.352280 4.791120 2.057863 16 17 16 H 0.000000 17 H 1.803711 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887327 -0.683024 0.120581 2 8 0 1.724425 -1.475025 -0.082858 3 6 0 0.673983 -0.604657 -0.027427 4 6 0 1.159266 0.701578 -0.020068 5 6 0 0.329006 1.794521 -0.003659 6 6 0 -1.043700 1.528508 0.010925 7 6 0 -1.529088 0.228071 0.004440 8 6 0 -0.663062 -0.880279 -0.019258 9 1 0 -1.060655 -1.886334 -0.031237 10 6 0 -2.988364 0.006141 0.018162 11 8 0 -3.510403 -1.078622 0.014005 12 1 0 -3.600743 0.928657 0.031228 13 1 0 -1.746778 2.353230 0.030507 14 1 0 0.723890 2.800653 -0.002637 15 8 0 2.516540 0.682524 -0.063402 16 1 0 3.247829 -0.820834 1.141881 17 1 0 3.639752 -0.951542 -0.613877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8922387 0.7582847 0.6037421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.0623857450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.93D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000003 -0.000030 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000014 0.000245 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060012867 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914737 -0.000216151 -0.000208273 2 8 0.000693624 0.000339285 -0.001127605 3 6 0.000615283 0.000039280 0.001410348 4 6 0.001470385 0.000170165 0.000290783 5 6 -0.000070346 -0.000168046 0.000211879 6 6 0.000006151 -0.000040098 0.000005425 7 6 0.000081191 0.000127399 -0.000037549 8 6 0.000226331 -0.000238009 -0.000151083 9 1 -0.000019846 0.000053866 -0.000002370 10 6 -0.000017637 0.000041254 0.000110925 11 8 0.000029685 -0.000041758 -0.000066980 12 1 0.000009409 -0.000034606 -0.000005242 13 1 0.000009060 0.000038946 0.000030760 14 1 0.000022354 0.000014276 0.000025536 15 8 -0.000766348 0.000016415 0.000781179 16 1 -0.000185430 -0.001204906 -0.000502744 17 1 -0.001189129 0.001102687 -0.000764988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470385 RMS 0.000521232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793060 RMS 0.000468459 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01082 0.01444 0.01820 0.02104 0.02159 Eigenvalues --- 0.02188 0.02246 0.02282 0.02288 0.02338 Eigenvalues --- 0.02397 0.07496 0.07706 0.09954 0.11667 Eigenvalues --- 0.11914 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.21927 0.22454 0.22978 0.23518 0.24551 Eigenvalues --- 0.24849 0.25001 0.31399 0.32890 0.34014 Eigenvalues --- 0.35021 0.35516 0.35729 0.35773 0.35892 Eigenvalues --- 0.38584 0.41589 0.42512 0.45265 0.47002 Eigenvalues --- 0.48811 0.49299 0.51034 0.52366 1.02778 RFO step: Lambda=-6.19329237D-05 EMin= 1.08219979D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00269929 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68647 0.00024 0.00000 0.00010 0.00010 2.68656 R2 2.69646 0.00040 0.00000 0.00057 0.00058 2.69703 R3 2.06319 0.00132 0.00000 0.00291 0.00291 2.06610 R4 2.05074 0.00178 0.00000 0.00428 0.00428 2.05502 R5 2.58004 0.00116 0.00000 0.00212 0.00212 2.58216 R6 2.63331 -0.00012 0.00000 -0.00033 -0.00033 2.63297 R7 2.57982 0.00001 0.00000 0.00003 0.00003 2.57985 R8 2.59390 0.00001 0.00000 0.00002 0.00002 2.59392 R9 2.56644 0.00124 0.00000 0.00225 0.00224 2.56868 R10 2.64244 0.00001 0.00000 0.00004 0.00004 2.64248 R11 2.04251 -0.00001 0.00000 -0.00002 -0.00002 2.04249 R12 2.62310 -0.00006 0.00000 -0.00009 -0.00009 2.62301 R13 2.04830 0.00001 0.00000 0.00004 0.00004 2.04834 R14 2.65841 0.00007 0.00000 0.00015 0.00015 2.65856 R15 2.78946 0.00005 0.00000 0.00014 0.00014 2.78960 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27495 -0.00007 0.00000 -0.00007 -0.00007 2.27488 R18 2.09258 0.00001 0.00000 0.00003 0.00003 2.09261 A1 1.87773 -0.00179 0.00000 -0.00745 -0.00745 1.87028 A2 1.91097 0.00045 0.00000 0.00152 0.00151 1.91248 A3 1.90971 0.00062 0.00000 0.00290 0.00290 1.91262 A4 1.90415 0.00029 0.00000 0.00024 0.00023 1.90438 A5 1.90678 0.00045 0.00000 0.00156 0.00156 1.90834 A6 1.95295 -0.00009 0.00000 0.00088 0.00087 1.95383 A7 1.84253 0.00157 0.00000 0.00599 0.00599 1.84852 A8 1.90694 -0.00064 0.00000 -0.00266 -0.00266 1.90428 A9 2.24601 0.00065 0.00000 0.00271 0.00271 2.24872 A10 2.12974 -0.00001 0.00000 -0.00001 -0.00001 2.12974 A11 2.13625 -0.00001 0.00000 -0.00003 -0.00003 2.13622 A12 1.91210 -0.00060 0.00000 -0.00246 -0.00246 1.90965 A13 2.23452 0.00060 0.00000 0.00251 0.00251 2.23702 A14 2.02911 0.00004 0.00000 0.00014 0.00014 2.02925 A15 2.11791 0.00001 0.00000 0.00014 0.00014 2.11804 A16 2.13617 -0.00005 0.00000 -0.00027 -0.00027 2.13589 A17 2.11935 -0.00003 0.00000 -0.00008 -0.00008 2.11927 A18 2.08542 0.00004 0.00000 0.00018 0.00018 2.08560 A19 2.07841 -0.00001 0.00000 -0.00010 -0.00010 2.07831 A20 2.12108 -0.00003 0.00000 -0.00009 -0.00009 2.12099 A21 2.07888 0.00002 0.00000 0.00007 0.00007 2.07895 A22 2.08322 0.00001 0.00000 0.00002 0.00002 2.08324 A23 2.03081 0.00003 0.00000 0.00009 0.00009 2.03090 A24 2.15032 -0.00003 0.00000 -0.00016 -0.00016 2.15016 A25 2.10205 0.00000 0.00000 0.00006 0.00006 2.10212 A26 2.17018 -0.00001 0.00000 -0.00014 -0.00014 2.17004 A27 2.00596 0.00000 0.00000 0.00009 0.00009 2.00606 A28 2.10704 0.00001 0.00000 0.00005 0.00005 2.10709 A29 1.84316 0.00146 0.00000 0.00565 0.00565 1.84881 D1 -0.26649 0.00007 0.00000 -0.00249 -0.00249 -0.26898 D2 1.80074 -0.00036 0.00000 -0.00565 -0.00565 1.79510 D3 -2.33619 0.00022 0.00000 -0.00168 -0.00167 -2.33786 D4 0.26359 -0.00008 0.00000 0.00266 0.00265 0.26624 D5 -1.80803 0.00024 0.00000 0.00495 0.00494 -1.80309 D6 2.33517 -0.00012 0.00000 0.00272 0.00272 2.33789 D7 0.16929 0.00012 0.00000 0.00203 0.00203 0.17132 D8 -3.00577 0.00013 0.00000 0.00347 0.00347 -3.00230 D9 3.11123 0.00002 0.00000 0.00110 0.00110 3.11232 D10 -0.00543 0.00002 0.00000 0.00038 0.00038 -0.00505 D11 0.00045 -0.00001 0.00000 -0.00029 -0.00029 0.00015 D12 -3.11621 -0.00001 0.00000 -0.00102 -0.00101 -3.11722 D13 -3.11019 0.00004 0.00000 0.00027 0.00027 -3.10992 D14 0.03009 -0.00003 0.00000 -0.00213 -0.00213 0.02796 D15 -0.00586 0.00004 0.00000 0.00184 0.00184 -0.00403 D16 3.13441 -0.00002 0.00000 -0.00056 -0.00056 3.13385 D17 0.00440 -0.00002 0.00000 -0.00123 -0.00123 0.00317 D18 -3.13675 0.00001 0.00000 -0.00011 -0.00011 -3.13686 D19 3.11616 -0.00004 0.00000 -0.00045 -0.00045 3.11571 D20 -0.02499 -0.00001 0.00000 0.00067 0.00067 -0.02432 D21 -0.16030 -0.00012 0.00000 -0.00252 -0.00252 -0.16282 D22 3.00803 -0.00011 0.00000 -0.00324 -0.00324 3.00478 D23 -0.00366 0.00002 0.00000 0.00114 0.00114 -0.00252 D24 3.13492 0.00004 0.00000 0.00158 0.00158 3.13650 D25 3.13748 -0.00001 0.00000 0.00002 0.00002 3.13750 D26 -0.00712 0.00000 0.00000 0.00045 0.00045 -0.00667 D27 -0.00182 0.00001 0.00000 0.00043 0.00043 -0.00139 D28 -3.13976 -0.00001 0.00000 -0.00105 -0.00105 -3.14080 D29 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D30 0.00483 -0.00003 0.00000 -0.00148 -0.00148 0.00335 D31 0.00652 -0.00004 0.00000 -0.00190 -0.00190 0.00462 D32 -3.13379 0.00002 0.00000 0.00042 0.00042 -3.13337 D33 -3.13873 -0.00002 0.00000 -0.00042 -0.00042 -3.13916 D34 0.00413 0.00004 0.00000 0.00190 0.00190 0.00604 D35 3.14158 0.00005 0.00001 0.00222 0.00223 -3.13937 D36 0.00183 -0.00002 -0.00001 0.00037 0.00036 0.00219 D37 0.00357 0.00003 0.00001 0.00078 0.00079 0.00436 D38 -3.13618 -0.00004 -0.00001 -0.00108 -0.00108 -3.13727 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.011876 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-3.097833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009200 -0.006031 0.007062 2 8 0 -0.002538 0.000989 1.428664 3 6 0 1.308363 0.010320 1.814089 4 6 0 2.110600 0.233743 0.697037 5 6 0 3.477386 0.329128 0.780403 6 6 0 4.031093 0.185355 2.056369 7 6 0 3.233700 -0.037989 3.170338 8 6 0 1.833578 -0.128107 3.066586 9 1 0 1.228272 -0.295059 3.947554 10 6 0 3.872131 -0.181155 4.493612 11 8 0 3.272849 -0.378576 5.518822 12 1 0 4.976022 -0.093567 4.491374 13 1 0 5.106007 0.246719 2.181701 14 1 0 4.083282 0.507106 -0.096771 15 8 0 1.325208 0.361760 -0.404977 16 1 0 -0.211215 -1.013440 -0.356144 17 1 0 -0.702989 0.725732 -0.366972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421668 0.000000 3 C 2.225632 1.366419 0.000000 4 C 2.224734 2.248290 1.393309 0.000000 5 C 3.569132 3.554967 2.423801 1.372644 0.000000 6 C 4.517955 4.086341 2.739087 2.353384 1.398339 7 C 4.517160 3.675348 2.355561 2.729910 2.430216 8 C 3.564260 2.463895 1.365197 2.412974 2.852684 9 H 4.134870 2.819103 2.156697 3.409399 3.934333 10 C 5.923010 4.943698 3.713410 4.205843 3.768838 11 O 6.416362 5.253725 4.211353 4.997536 4.795341 12 H 6.692237 5.845955 4.542067 4.766001 4.024412 13 H 5.547105 5.169592 3.822711 3.343180 2.150077 14 H 4.107582 4.390561 3.405636 2.143905 1.080842 15 O 1.427208 2.292445 2.246786 1.359288 2.457246 16 H 1.093332 2.063529 2.840267 2.838219 4.086564 17 H 1.087470 2.059172 3.051947 3.048024 4.353080 6 7 8 9 10 6 C 0.000000 7 C 1.388036 0.000000 8 C 2.438826 1.406850 0.000000 9 H 3.415141 2.166078 1.081838 0.000000 10 C 2.469768 1.476193 2.488959 2.702064 0.000000 11 O 3.589085 2.373375 2.854417 2.579953 1.203814 12 H 2.626773 2.187215 3.450531 3.792357 1.107362 13 H 1.083934 2.136351 3.410617 4.295182 2.655270 14 H 2.177673 3.419491 3.933382 5.015089 4.646494 15 O 3.662124 4.072470 3.542621 4.402878 5.547770 16 H 5.025386 5.025437 4.084125 4.594563 6.394259 17 H 5.345664 5.347275 4.353451 4.836002 6.736427 11 12 13 14 15 11 O 0.000000 12 H 2.009397 0.000000 13 H 3.858476 2.338222 0.000000 14 H 5.742483 4.712629 2.511016 0.000000 15 O 6.279554 6.124542 4.582420 2.779044 0.000000 16 H 6.859809 7.159052 6.025073 4.563117 2.062561 17 H 7.188140 7.518374 6.361574 4.798874 2.060948 16 17 16 H 0.000000 17 H 1.807396 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892462 -0.683084 0.122349 2 8 0 1.727536 -1.471440 -0.084008 3 6 0 0.673371 -0.603818 -0.028611 4 6 0 1.157801 0.702540 -0.020605 5 6 0 0.326845 1.794945 -0.002869 6 6 0 -1.045754 1.528234 0.010854 7 6 0 -1.530361 0.227562 0.003636 8 6 0 -0.663513 -0.880260 -0.019458 9 1 0 -1.060352 -1.886601 -0.032424 10 6 0 -2.989557 0.004641 0.017811 11 8 0 -3.510683 -1.080527 0.015307 12 1 0 -3.602641 0.926699 0.031440 13 1 0 -1.749426 2.352488 0.029924 14 1 0 0.720944 2.801376 -0.001252 15 8 0 2.516225 0.680972 -0.063986 16 1 0 3.250158 -0.819083 1.146524 17 1 0 3.648925 -0.951476 -0.611354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8941271 0.7574019 0.6032910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9118378823 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.94D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.48D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000003 -0.000289 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060036618 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990159 0.000010033 0.000918363 2 8 -0.000378393 0.000021212 0.000165088 3 6 -0.000270178 -0.000056895 0.000062705 4 6 -0.000030891 0.000006118 -0.000302606 5 6 -0.000129410 0.000007959 -0.000165832 6 6 -0.000069299 -0.000018234 0.000069622 7 6 0.000052459 0.000072155 -0.000102209 8 6 -0.000188431 -0.000039519 -0.000061709 9 1 0.000016459 -0.000010246 0.000014250 10 6 -0.000037227 -0.000134824 0.000034313 11 8 0.000021820 0.000028592 -0.000014610 12 1 -0.000011136 0.000035444 -0.000005729 13 1 -0.000004119 0.000007827 -0.000010373 14 1 0.000032439 0.000003557 0.000017551 15 8 0.000218568 0.000187352 -0.000441985 16 1 -0.000110981 -0.000276757 -0.000137837 17 1 -0.000101840 0.000156225 -0.000039003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990159 RMS 0.000231336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727167 RMS 0.000154771 Search for a local minimum. Step number 5 out of a maximum of 95 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 3 2 4 5 DE= -2.38D-05 DEPred=-3.10D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.7352D-01 5.6034D-02 Trust test= 7.67D-01 RLast= 1.87D-02 DXMaxT set to 1.63D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.01082 0.01417 0.01817 0.02104 0.02155 Eigenvalues --- 0.02188 0.02239 0.02279 0.02287 0.02338 Eigenvalues --- 0.02395 0.07095 0.07705 0.10077 0.11606 Eigenvalues --- 0.11864 0.15988 0.16000 0.16002 0.16007 Eigenvalues --- 0.22012 0.22446 0.23515 0.24546 0.24845 Eigenvalues --- 0.24992 0.29766 0.31185 0.32288 0.32890 Eigenvalues --- 0.35023 0.35516 0.35773 0.35892 0.36932 Eigenvalues --- 0.38668 0.41633 0.42509 0.45277 0.47019 Eigenvalues --- 0.48797 0.49336 0.50939 0.55205 1.02780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.37834928D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81020 0.18980 Iteration 1 RMS(Cart)= 0.00076860 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68656 -0.00022 -0.00002 -0.00038 -0.00040 2.68616 R2 2.69703 -0.00002 -0.00011 0.00012 0.00001 2.69704 R3 2.06610 0.00033 -0.00055 0.00174 0.00119 2.06728 R4 2.05502 0.00018 -0.00081 0.00166 0.00084 2.05586 R5 2.58216 -0.00029 -0.00040 0.00007 -0.00033 2.58182 R6 2.63297 0.00043 0.00006 0.00075 0.00082 2.63379 R7 2.57985 -0.00016 0.00000 -0.00024 -0.00024 2.57960 R8 2.59392 -0.00016 0.00000 -0.00023 -0.00024 2.59368 R9 2.56868 -0.00031 -0.00043 0.00009 -0.00034 2.56834 R10 2.64248 0.00001 -0.00001 0.00002 0.00001 2.64249 R11 2.04249 0.00000 0.00000 0.00001 0.00001 2.04250 R12 2.62301 -0.00003 0.00002 -0.00009 -0.00007 2.62293 R13 2.04834 0.00000 -0.00001 0.00000 -0.00001 2.04833 R14 2.65856 0.00000 -0.00003 0.00003 0.00000 2.65857 R15 2.78960 0.00001 -0.00003 0.00005 0.00002 2.78962 R16 2.04438 0.00000 0.00000 0.00001 0.00001 2.04439 R17 2.27488 -0.00003 0.00001 -0.00004 -0.00002 2.27485 R18 2.09261 -0.00001 -0.00001 -0.00001 -0.00002 2.09259 A1 1.87028 0.00073 0.00141 0.00052 0.00193 1.87221 A2 1.91248 -0.00010 -0.00029 0.00049 0.00020 1.91268 A3 1.91262 -0.00025 -0.00055 -0.00032 -0.00087 1.91175 A4 1.90438 -0.00010 -0.00004 0.00023 0.00019 1.90457 A5 1.90834 -0.00025 -0.00030 -0.00060 -0.00089 1.90745 A6 1.95383 0.00000 -0.00017 -0.00029 -0.00045 1.95338 A7 1.84852 -0.00051 -0.00114 -0.00051 -0.00165 1.84687 A8 1.90428 0.00016 0.00051 -0.00004 0.00046 1.90474 A9 2.24872 -0.00017 -0.00051 0.00001 -0.00051 2.24822 A10 2.12974 0.00000 0.00000 0.00005 0.00005 2.12978 A11 2.13622 0.00000 0.00001 0.00001 0.00002 2.13624 A12 1.90965 0.00014 0.00047 -0.00004 0.00043 1.91007 A13 2.23702 -0.00014 -0.00048 0.00003 -0.00045 2.23658 A14 2.02925 -0.00006 -0.00003 -0.00018 -0.00020 2.02904 A15 2.11804 0.00007 -0.00003 0.00031 0.00029 2.11833 A16 2.13589 0.00000 0.00005 -0.00014 -0.00008 2.13581 A17 2.11927 0.00006 0.00002 0.00017 0.00018 2.11945 A18 2.08560 -0.00004 -0.00003 -0.00011 -0.00015 2.08546 A19 2.07831 -0.00002 0.00002 -0.00005 -0.00003 2.07828 A20 2.12099 0.00006 0.00002 0.00014 0.00016 2.12115 A21 2.07895 -0.00001 -0.00001 0.00000 -0.00001 2.07894 A22 2.08324 -0.00005 0.00000 -0.00014 -0.00015 2.08310 A23 2.03090 -0.00006 -0.00002 -0.00018 -0.00020 2.03070 A24 2.15016 0.00005 0.00003 0.00018 0.00021 2.15037 A25 2.10212 0.00001 -0.00001 0.00000 -0.00001 2.10211 A26 2.17004 0.00003 0.00003 0.00010 0.00012 2.17016 A27 2.00606 -0.00003 -0.00002 -0.00011 -0.00013 2.00593 A28 2.10709 0.00000 -0.00001 0.00002 0.00001 2.10709 A29 1.84881 -0.00055 -0.00107 -0.00065 -0.00172 1.84709 D1 -0.26898 -0.00011 0.00047 -0.00227 -0.00180 -0.27078 D2 1.79510 0.00013 0.00107 -0.00144 -0.00037 1.79473 D3 -2.33786 -0.00010 0.00032 -0.00168 -0.00137 -2.33923 D4 0.26624 0.00011 -0.00050 0.00228 0.00178 0.26802 D5 -1.80309 -0.00012 -0.00094 0.00128 0.00034 -1.80275 D6 2.33789 0.00010 -0.00052 0.00187 0.00135 2.33924 D7 0.17132 0.00000 -0.00039 0.00134 0.00095 0.17227 D8 -3.00230 0.00001 -0.00066 0.00180 0.00114 -3.00116 D9 3.11232 0.00001 -0.00021 0.00022 0.00002 3.11234 D10 -0.00505 0.00000 -0.00007 0.00002 -0.00005 -0.00510 D11 0.00015 0.00000 0.00006 -0.00019 -0.00014 0.00002 D12 -3.11722 -0.00001 0.00019 -0.00039 -0.00020 -3.11743 D13 -3.10992 -0.00001 -0.00005 0.00021 0.00016 -3.10976 D14 0.02796 -0.00001 0.00040 -0.00049 -0.00008 0.02788 D15 -0.00403 0.00001 -0.00035 0.00072 0.00037 -0.00366 D16 3.13385 0.00001 0.00011 0.00002 0.00012 3.13398 D17 0.00317 -0.00001 0.00023 -0.00038 -0.00015 0.00303 D18 -3.13686 -0.00001 0.00002 -0.00011 -0.00009 -3.13695 D19 3.11571 0.00001 0.00008 -0.00014 -0.00006 3.11566 D20 -0.02432 0.00001 -0.00013 0.00013 0.00000 -0.02432 D21 -0.16282 0.00001 0.00048 -0.00134 -0.00086 -0.16367 D22 3.00478 0.00000 0.00062 -0.00155 -0.00093 3.00385 D23 -0.00252 0.00001 -0.00022 0.00040 0.00019 -0.00234 D24 3.13650 0.00000 -0.00030 0.00043 0.00013 3.13662 D25 3.13750 0.00001 0.00000 0.00013 0.00013 3.13762 D26 -0.00667 0.00000 -0.00009 0.00016 0.00007 -0.00660 D27 -0.00139 0.00000 -0.00008 0.00013 0.00005 -0.00134 D28 -3.14080 -0.00001 0.00020 -0.00047 -0.00028 -3.14108 D29 -3.14042 0.00000 0.00000 0.00011 0.00011 -3.14031 D30 0.00335 -0.00001 0.00028 -0.00050 -0.00022 0.00313 D31 0.00462 -0.00001 0.00036 -0.00069 -0.00033 0.00429 D32 -3.13337 -0.00001 -0.00008 -0.00001 -0.00009 -3.13346 D33 -3.13916 0.00000 0.00008 -0.00008 0.00000 -3.13916 D34 0.00604 0.00000 -0.00036 0.00060 0.00024 0.00628 D35 -3.13937 -0.00003 -0.00042 -0.00010 -0.00052 -3.13989 D36 0.00219 0.00004 -0.00007 0.00132 0.00125 0.00344 D37 0.00436 -0.00004 -0.00015 -0.00069 -0.00084 0.00351 D38 -3.13727 0.00003 0.00021 0.00072 0.00093 -3.13634 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-2.981663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010457 -0.006250 0.008081 2 8 0 -0.002906 0.001891 1.429450 3 6 0 1.308023 0.010874 1.814161 4 6 0 2.110520 0.234286 0.696755 5 6 0 3.477217 0.329222 0.780029 6 6 0 4.030698 0.185226 2.056077 7 6 0 3.233315 -0.038078 3.170012 8 6 0 1.833165 -0.128066 3.066491 9 1 0 1.228005 -0.295082 3.947553 10 6 0 3.871795 -0.181802 4.493213 11 8 0 3.272609 -0.378731 5.518559 12 1 0 4.975608 -0.093368 4.490953 13 1 0 5.105620 0.246352 2.181419 14 1 0 4.083371 0.507057 -0.097001 15 8 0 1.325694 0.362703 -0.405393 16 1 0 -0.209774 -1.014426 -0.355000 17 1 0 -0.702470 0.725120 -0.366613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421455 0.000000 3 C 2.223937 1.366242 0.000000 4 C 2.223150 2.248871 1.393741 0.000000 5 C 3.567474 3.555299 2.424083 1.372519 0.000000 6 C 4.515893 4.086103 2.738957 2.353135 1.398346 7 C 4.515045 3.674817 2.355308 2.729808 2.430311 8 C 3.562440 2.463321 1.365068 2.413271 2.853056 9 H 4.133435 2.818542 2.156704 3.409802 3.934707 10 C 5.920909 4.943045 3.713135 4.205748 3.768895 11 O 6.414494 5.253064 4.211170 4.997603 4.795490 12 H 6.690026 5.845295 4.541725 4.765713 4.024265 13 H 5.545078 5.169357 3.822574 3.342902 2.149989 14 H 4.106477 4.391230 3.406068 2.143967 1.080847 15 O 1.427213 2.293908 2.247336 1.359108 2.456705 16 H 1.093960 2.063966 2.839051 2.837118 4.085044 17 H 1.087917 2.058712 3.050902 3.047061 4.352161 6 7 8 9 10 6 C 0.000000 7 C 1.387997 0.000000 8 C 2.438902 1.406853 0.000000 9 H 3.415182 2.166077 1.081842 0.000000 10 C 2.469736 1.476203 2.488862 2.701889 0.000000 11 O 3.589085 2.373449 2.854377 2.579818 1.203801 12 H 2.626612 2.187127 3.450398 3.792163 1.107352 13 H 1.083929 2.136291 3.410645 4.295145 2.655190 14 H 2.177634 3.419523 3.933763 5.015472 4.646435 15 O 3.661609 4.072243 3.542932 4.403450 5.547564 16 H 5.023352 5.023329 4.082382 4.593107 6.391999 17 H 5.344510 5.346082 4.352422 4.835243 6.735304 11 12 13 14 15 11 O 0.000000 12 H 2.009381 0.000000 13 H 3.858388 2.338003 0.000000 14 H 5.742514 4.712315 2.510808 0.000000 15 O 6.279603 6.124057 4.581809 2.778619 0.000000 16 H 6.857827 7.156801 6.022989 4.562080 2.063174 17 H 7.187140 7.517076 6.360471 4.798387 2.060655 16 17 16 H 0.000000 17 H 1.808011 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890682 -0.683158 0.123151 2 8 0 1.726818 -1.472350 -0.084531 3 6 0 0.673355 -0.604168 -0.028900 4 6 0 1.158171 0.702507 -0.020837 5 6 0 0.327511 1.794976 -0.002849 6 6 0 -1.045094 1.528256 0.010889 7 6 0 -1.529916 0.227705 0.003665 8 6 0 -0.663436 -0.880408 -0.019391 9 1 0 -1.060623 -1.886618 -0.032275 10 6 0 -2.989158 0.005049 0.018216 11 8 0 -3.510619 -1.079942 0.015223 12 1 0 -3.601957 0.927301 0.030855 13 1 0 -1.748645 2.352605 0.030035 14 1 0 0.721523 2.801446 -0.001107 15 8 0 2.516417 0.681285 -0.064353 16 1 0 3.247953 -0.819183 1.148140 17 1 0 3.648131 -0.952047 -0.610015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8932725 0.7576542 0.6034238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9368977657 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.94D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.49D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000008 0.000086 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060039593 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042764 0.000036672 0.000090031 2 8 -0.000027752 0.000048021 -0.000130825 3 6 0.000023824 -0.000038881 0.000084439 4 6 0.000064533 -0.000014807 -0.000033775 5 6 -0.000075053 0.000012622 -0.000049562 6 6 -0.000007377 -0.000017445 0.000083557 7 6 0.000072806 -0.000020472 -0.000045453 8 6 -0.000071329 -0.000005051 -0.000045377 9 1 0.000007745 -0.000011207 0.000001744 10 6 -0.000007944 0.000083873 0.000035550 11 8 0.000004802 -0.000045655 -0.000021692 12 1 0.000005398 -0.000037072 -0.000006222 13 1 0.000002435 0.000002034 0.000003496 14 1 0.000009037 0.000004827 0.000011493 15 8 -0.000036175 0.000045934 -0.000009611 16 1 0.000032449 0.000062163 0.000022354 17 1 0.000045366 -0.000105556 0.000009853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130825 RMS 0.000046822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108365 RMS 0.000025461 Search for a local minimum. Step number 6 out of a maximum of 95 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 3 2 4 5 6 DE= -2.98D-06 DEPred=-2.98D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 2.7352D-01 1.7487D-02 Trust test= 9.98D-01 RLast= 5.83D-03 DXMaxT set to 1.63D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.01078 0.01225 0.01816 0.02105 0.02151 Eigenvalues --- 0.02188 0.02232 0.02283 0.02287 0.02337 Eigenvalues --- 0.02392 0.07669 0.07931 0.09980 0.11607 Eigenvalues --- 0.11877 0.15938 0.15999 0.16001 0.16005 Eigenvalues --- 0.22023 0.22449 0.23514 0.24533 0.24842 Eigenvalues --- 0.24987 0.30932 0.31517 0.32885 0.33600 Eigenvalues --- 0.35026 0.35520 0.35670 0.35774 0.35895 Eigenvalues --- 0.38320 0.41985 0.42523 0.44964 0.47342 Eigenvalues --- 0.48841 0.49255 0.50690 0.55072 1.02754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.38541438D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97895 0.00554 0.01551 Iteration 1 RMS(Cart)= 0.00087073 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68616 -0.00011 0.00001 -0.00040 -0.00040 2.68576 R2 2.69704 -0.00001 -0.00001 -0.00007 -0.00008 2.69696 R3 2.06728 -0.00007 -0.00007 0.00000 -0.00007 2.06722 R4 2.05586 -0.00011 -0.00008 -0.00010 -0.00019 2.05568 R5 2.58182 0.00002 -0.00003 0.00009 0.00006 2.58188 R6 2.63379 0.00003 -0.00001 0.00020 0.00019 2.63398 R7 2.57960 -0.00004 0.00000 -0.00011 -0.00011 2.57949 R8 2.59368 -0.00004 0.00000 -0.00012 -0.00011 2.59357 R9 2.56834 0.00001 -0.00003 0.00007 0.00004 2.56838 R10 2.64249 0.00005 0.00000 0.00012 0.00011 2.64261 R11 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04250 R12 2.62293 -0.00005 0.00000 -0.00012 -0.00012 2.62282 R13 2.04833 0.00000 0.00000 0.00001 0.00001 2.04834 R14 2.65857 0.00005 0.00000 0.00011 0.00011 2.65867 R15 2.78962 0.00001 0.00000 0.00003 0.00003 2.78964 R16 2.04439 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27485 -0.00001 0.00000 -0.00002 -0.00002 2.27483 R18 2.09259 0.00000 0.00000 0.00001 0.00001 2.09260 A1 1.87221 0.00004 0.00007 0.00000 0.00007 1.87229 A2 1.91268 -0.00001 -0.00003 -0.00001 -0.00004 1.91264 A3 1.91175 0.00001 -0.00003 0.00023 0.00020 1.91195 A4 1.90457 -0.00002 -0.00001 -0.00014 -0.00015 1.90442 A5 1.90745 0.00000 -0.00001 0.00012 0.00012 1.90757 A6 1.95338 -0.00002 0.00000 -0.00019 -0.00020 1.95318 A7 1.84687 0.00001 -0.00006 -0.00015 -0.00021 1.84666 A8 1.90474 -0.00002 0.00003 -0.00015 -0.00012 1.90462 A9 2.24822 0.00001 -0.00003 0.00011 0.00008 2.24830 A10 2.12978 0.00001 0.00000 0.00004 0.00004 2.12982 A11 2.13624 0.00000 0.00000 -0.00002 -0.00002 2.13622 A12 1.91007 -0.00001 0.00003 -0.00011 -0.00008 1.90999 A13 2.23658 0.00002 -0.00003 0.00013 0.00010 2.23668 A14 2.02904 0.00000 0.00000 -0.00002 -0.00002 2.02902 A15 2.11833 0.00001 -0.00001 0.00013 0.00012 2.11846 A16 2.13581 -0.00001 0.00001 -0.00011 -0.00010 2.13571 A17 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A18 2.08546 0.00000 0.00000 -0.00001 -0.00001 2.08545 A19 2.07828 0.00000 0.00000 -0.00002 -0.00002 2.07826 A20 2.12115 0.00000 0.00000 0.00002 0.00002 2.12116 A21 2.07894 0.00000 0.00000 0.00000 0.00000 2.07895 A22 2.08310 0.00000 0.00000 -0.00002 -0.00002 2.08307 A23 2.03070 0.00000 0.00000 -0.00005 -0.00004 2.03066 A24 2.15037 0.00001 0.00000 0.00009 0.00009 2.15046 A25 2.10211 -0.00001 0.00000 -0.00004 -0.00004 2.10206 A26 2.17016 -0.00001 0.00000 -0.00002 -0.00002 2.17014 A27 2.00593 0.00000 0.00000 -0.00001 -0.00001 2.00591 A28 2.10709 0.00001 0.00000 0.00004 0.00004 2.10713 A29 1.84709 -0.00002 -0.00005 -0.00025 -0.00030 1.84679 D1 -0.27078 -0.00002 0.00008 -0.00206 -0.00199 -0.27277 D2 1.79473 -0.00003 0.00010 -0.00224 -0.00215 1.79259 D3 -2.33923 -0.00005 0.00005 -0.00234 -0.00228 -2.34151 D4 0.26802 0.00002 -0.00008 0.00203 0.00195 0.26997 D5 -1.80275 0.00002 -0.00008 0.00212 0.00204 -1.80071 D6 2.33924 0.00005 -0.00007 0.00237 0.00230 2.34154 D7 0.17227 0.00001 -0.00005 0.00130 0.00125 0.17353 D8 -3.00116 0.00001 -0.00008 0.00133 0.00125 -2.99991 D9 3.11234 0.00000 -0.00002 -0.00006 -0.00008 3.11226 D10 -0.00510 0.00000 0.00000 -0.00005 -0.00006 -0.00516 D11 0.00002 0.00000 0.00001 -0.00009 -0.00008 -0.00007 D12 -3.11743 0.00000 0.00002 -0.00008 -0.00006 -3.11748 D13 -3.10976 0.00000 -0.00001 0.00003 0.00002 -3.10974 D14 0.02788 0.00000 0.00003 0.00002 0.00005 0.02793 D15 -0.00366 0.00000 -0.00004 0.00005 0.00002 -0.00364 D16 3.13398 0.00000 0.00001 0.00005 0.00005 3.13403 D17 0.00303 0.00000 0.00002 0.00007 0.00009 0.00312 D18 -3.13695 0.00000 0.00000 -0.00006 -0.00006 -3.13701 D19 3.11566 0.00000 0.00001 0.00005 0.00006 3.11572 D20 -0.02432 0.00000 -0.00001 -0.00008 -0.00009 -0.02441 D21 -0.16367 0.00000 0.00006 -0.00119 -0.00114 -0.16481 D22 3.00385 -0.00001 0.00007 -0.00118 -0.00111 3.00274 D23 -0.00234 0.00000 -0.00002 -0.00002 -0.00004 -0.00238 D24 3.13662 0.00000 -0.00003 -0.00002 -0.00004 3.13658 D25 3.13762 0.00000 0.00000 0.00011 0.00011 3.13773 D26 -0.00660 0.00000 -0.00001 0.00012 0.00011 -0.00649 D27 -0.00134 0.00000 -0.00001 -0.00001 -0.00002 -0.00136 D28 -3.14108 0.00000 0.00002 -0.00015 -0.00013 -3.14121 D29 -3.14031 0.00000 0.00000 -0.00001 -0.00002 -3.14033 D30 0.00313 0.00000 0.00003 -0.00015 -0.00013 0.00301 D31 0.00429 0.00000 0.00004 -0.00001 0.00003 0.00432 D32 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D33 -3.13916 0.00000 0.00001 0.00014 0.00014 -3.13901 D34 0.00628 0.00000 -0.00003 0.00014 0.00011 0.00638 D35 -3.13989 0.00003 -0.00002 0.00057 0.00054 -3.13935 D36 0.00344 -0.00003 -0.00003 0.00003 -0.00001 0.00344 D37 0.00351 0.00003 0.00001 0.00043 0.00043 0.00395 D38 -3.13634 -0.00003 0.00000 -0.00011 -0.00011 -3.13645 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003526 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-3.047303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010681 -0.006455 0.008318 2 8 0 -0.003060 0.003280 1.429463 3 6 0 1.307883 0.011741 1.814251 4 6 0 2.110441 0.234972 0.696728 5 6 0 3.477111 0.329499 0.779956 6 6 0 4.030599 0.185177 2.056029 7 6 0 3.233237 -0.037976 3.169932 8 6 0 1.832992 -0.127485 3.066500 9 1 0 1.227881 -0.294402 3.947612 10 6 0 3.871753 -0.182215 4.493075 11 8 0 3.272576 -0.379602 5.518324 12 1 0 4.975609 -0.094258 4.490738 13 1 0 5.105548 0.245935 2.181346 14 1 0 4.083399 0.507129 -0.097018 15 8 0 1.325490 0.363669 -0.405324 16 1 0 -0.208021 -1.015336 -0.353617 17 1 0 -0.703169 0.723254 -0.367566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421244 0.000000 3 C 2.223613 1.366274 0.000000 4 C 2.222879 2.248882 1.393840 0.000000 5 C 3.567132 3.555259 2.424106 1.372460 0.000000 6 C 4.515483 4.086083 2.738927 2.353123 1.398407 7 C 4.514605 3.674854 2.355277 2.729818 2.430329 8 C 3.562014 2.463347 1.365010 2.413332 2.853112 9 H 4.133101 2.818671 2.156700 3.409897 3.934760 10 C 5.920457 4.943106 3.713105 4.205771 3.768932 11 O 6.413998 5.253111 4.211096 4.997604 4.795497 12 H 6.689567 5.845345 4.541700 4.765720 4.024298 13 H 5.544676 5.169341 3.822548 3.342885 2.150043 14 H 4.106325 4.391259 3.406149 2.143984 1.080843 15 O 1.427171 2.293768 2.247371 1.359129 2.456731 16 H 1.093923 2.063726 2.837694 2.835800 4.083352 17 H 1.087818 2.058599 3.051378 3.047548 4.352768 6 7 8 9 10 6 C 0.000000 7 C 1.387935 0.000000 8 C 2.438911 1.406910 0.000000 9 H 3.415159 2.166101 1.081841 0.000000 10 C 2.469696 1.476216 2.488907 2.701884 0.000000 11 O 3.589019 2.373437 2.854367 2.579763 1.203790 12 H 2.626582 2.187135 3.450449 3.792164 1.107357 13 H 1.083933 2.136225 3.410655 4.295110 2.655119 14 H 2.177626 3.419485 3.933817 5.015523 4.646390 15 O 3.661658 4.072256 3.542930 4.403480 5.547590 16 H 5.021307 5.021243 4.080590 4.591528 6.389763 17 H 5.345270 5.346836 4.353008 4.835839 6.736143 11 12 13 14 15 11 O 0.000000 12 H 2.009396 0.000000 13 H 3.858304 2.337928 0.000000 14 H 5.742455 4.712240 2.510767 0.000000 15 O 6.279587 6.124091 4.581874 2.778795 0.000000 16 H 6.855539 7.154452 6.020869 4.560705 2.063003 17 H 7.187945 7.517976 6.361288 4.799078 2.060628 16 17 16 H 0.000000 17 H 1.807779 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890242 -0.683179 0.124211 2 8 0 1.726906 -1.472301 -0.085244 3 6 0 0.673344 -0.604207 -0.029364 4 6 0 1.158234 0.702546 -0.021064 5 6 0 0.327618 1.794973 -0.002891 6 6 0 -1.045042 1.528222 0.010901 7 6 0 -1.529862 0.227738 0.003499 8 6 0 -0.663388 -0.880446 -0.019821 9 1 0 -1.060655 -1.886622 -0.032837 10 6 0 -2.989118 0.005095 0.018285 11 8 0 -3.510556 -1.079896 0.015705 12 1 0 -3.601893 0.927363 0.031239 13 1 0 -1.748599 2.352567 0.030233 14 1 0 0.721514 2.801483 -0.000911 15 8 0 2.516497 0.681182 -0.064604 16 1 0 3.245452 -0.818638 1.149951 17 1 0 3.649226 -0.952478 -0.607068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8932357 0.7576912 0.6034559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9469606146 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.94D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.50D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000011 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060040041 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066833 -0.000007377 -0.000013707 2 8 -0.000009661 0.000064429 -0.000034558 3 6 0.000037922 -0.000035689 0.000021771 4 6 0.000014923 -0.000022551 -0.000001585 5 6 -0.000024350 0.000004368 -0.000015710 6 6 0.000000634 -0.000001207 0.000037490 7 6 0.000030594 -0.000010787 -0.000014405 8 6 -0.000027826 -0.000003743 -0.000015897 9 1 0.000003785 -0.000011546 -0.000000362 10 6 -0.000001799 0.000026893 0.000008748 11 8 0.000000297 -0.000024578 -0.000004749 12 1 0.000001440 -0.000017434 -0.000000644 13 1 0.000000954 0.000000784 0.000000038 14 1 0.000002391 0.000008443 0.000004902 15 8 -0.000008530 0.000062464 0.000013922 16 1 0.000024209 0.000014366 0.000007388 17 1 0.000021850 -0.000046832 0.000007359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066833 RMS 0.000023582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051038 RMS 0.000011683 Search for a local minimum. Step number 7 out of a maximum of 95 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 3 2 4 5 6 7 DE= -4.48D-07 DEPred=-3.05D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.83D-03 DXMaxT set to 1.63D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00316 0.01084 0.01820 0.02106 0.02157 Eigenvalues --- 0.02189 0.02239 0.02285 0.02290 0.02342 Eigenvalues --- 0.02411 0.07570 0.08152 0.10283 0.11608 Eigenvalues --- 0.11878 0.15972 0.15998 0.16004 0.16032 Eigenvalues --- 0.22041 0.22449 0.23515 0.24515 0.24842 Eigenvalues --- 0.24988 0.30551 0.31463 0.32890 0.34014 Eigenvalues --- 0.35016 0.35519 0.35773 0.35894 0.37959 Eigenvalues --- 0.40655 0.41962 0.42534 0.45202 0.47274 Eigenvalues --- 0.48717 0.49453 0.50950 0.57507 1.02825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.95446574D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.18702 -2.07664 -0.06657 -0.04381 Iteration 1 RMS(Cart)= 0.00286153 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68576 -0.00002 -0.00091 0.00014 -0.00077 2.68499 R2 2.69696 0.00001 -0.00015 0.00009 -0.00006 2.69690 R3 2.06722 -0.00002 0.00011 0.00004 0.00015 2.06736 R4 2.05568 -0.00005 -0.00013 -0.00020 -0.00033 2.05535 R5 2.58188 0.00003 0.00019 0.00004 0.00022 2.58211 R6 2.63398 -0.00001 0.00049 -0.00008 0.00040 2.63438 R7 2.57949 -0.00001 -0.00027 0.00002 -0.00025 2.57924 R8 2.59357 -0.00001 -0.00027 0.00002 -0.00025 2.59333 R9 2.56838 0.00001 0.00015 -0.00003 0.00012 2.56850 R10 2.64261 0.00002 0.00025 0.00003 0.00028 2.64289 R11 2.04250 0.00000 -0.00002 0.00000 -0.00001 2.04248 R12 2.62282 -0.00002 -0.00027 0.00002 -0.00025 2.62256 R13 2.04834 0.00000 0.00002 0.00000 0.00001 2.04835 R14 2.65867 0.00002 0.00024 0.00002 0.00026 2.65894 R15 2.78964 0.00000 0.00006 0.00001 0.00007 2.78972 R16 2.04438 0.00000 0.00000 0.00000 -0.00001 2.04438 R17 2.27483 0.00000 -0.00005 0.00001 -0.00004 2.27479 R18 2.09260 0.00000 0.00002 0.00000 0.00001 2.09262 A1 1.87229 -0.00002 0.00005 -0.00028 -0.00024 1.87204 A2 1.91264 0.00001 0.00000 0.00016 0.00016 1.91280 A3 1.91195 0.00001 0.00048 -0.00013 0.00035 1.91230 A4 1.90442 0.00000 -0.00029 0.00007 -0.00022 1.90420 A5 1.90757 0.00001 0.00023 -0.00008 0.00016 1.90772 A6 1.95318 0.00000 -0.00044 0.00023 -0.00021 1.95297 A7 1.84666 0.00001 -0.00038 -0.00032 -0.00072 1.84594 A8 1.90462 -0.00001 -0.00033 -0.00006 -0.00040 1.90423 A9 2.24830 0.00001 0.00025 0.00001 0.00026 2.24856 A10 2.12982 0.00001 0.00008 0.00004 0.00012 2.12995 A11 2.13622 0.00000 -0.00005 -0.00002 -0.00006 2.13615 A12 1.90999 0.00000 -0.00024 -0.00001 -0.00025 1.90974 A13 2.23668 0.00001 0.00028 0.00002 0.00030 2.23698 A14 2.02902 0.00000 -0.00006 0.00001 -0.00005 2.02897 A15 2.11846 0.00000 0.00031 -0.00002 0.00029 2.11874 A16 2.13571 -0.00001 -0.00025 0.00001 -0.00023 2.13547 A17 2.11948 0.00000 0.00008 -0.00001 0.00007 2.11955 A18 2.08545 0.00000 -0.00002 -0.00005 -0.00007 2.08538 A19 2.07826 0.00000 -0.00005 0.00005 0.00000 2.07826 A20 2.12116 0.00000 0.00006 -0.00002 0.00004 2.12120 A21 2.07895 0.00000 0.00001 0.00003 0.00004 2.07898 A22 2.08307 0.00000 -0.00006 -0.00001 -0.00007 2.08300 A23 2.03066 0.00000 -0.00011 -0.00001 -0.00012 2.03054 A24 2.15046 0.00000 0.00020 0.00003 0.00023 2.15069 A25 2.10206 0.00000 -0.00009 -0.00002 -0.00011 2.10195 A26 2.17014 0.00000 -0.00004 0.00002 -0.00002 2.17012 A27 2.00591 0.00000 -0.00004 0.00002 -0.00002 2.00589 A28 2.10713 0.00000 0.00008 -0.00004 0.00005 2.10718 A29 1.84679 0.00001 -0.00060 -0.00030 -0.00091 1.84587 D1 -0.27277 -0.00002 -0.00466 -0.00299 -0.00765 -0.28042 D2 1.79259 -0.00003 -0.00498 -0.00298 -0.00796 1.78462 D3 -2.34151 -0.00002 -0.00522 -0.00267 -0.00789 -2.34940 D4 0.26997 0.00002 0.00457 0.00295 0.00752 0.27749 D5 -1.80071 0.00002 0.00471 0.00288 0.00759 -1.79312 D6 2.34154 0.00002 0.00530 0.00259 0.00789 2.34943 D7 0.17353 0.00002 0.00293 0.00192 0.00485 0.17837 D8 -2.99991 0.00001 0.00302 0.00128 0.00430 -2.99561 D9 3.11226 0.00000 -0.00013 -0.00050 -0.00063 3.11163 D10 -0.00516 0.00000 -0.00011 -0.00008 -0.00019 -0.00534 D11 -0.00007 0.00000 -0.00021 0.00008 -0.00013 -0.00020 D12 -3.11748 0.00000 -0.00019 0.00050 0.00031 -3.11717 D13 -3.10974 0.00000 0.00007 0.00059 0.00066 -3.10908 D14 0.02793 0.00000 0.00002 0.00058 0.00059 0.02852 D15 -0.00364 0.00000 0.00016 -0.00011 0.00005 -0.00359 D16 3.13403 0.00000 0.00010 -0.00013 -0.00002 3.13401 D17 0.00312 0.00000 0.00013 -0.00001 0.00012 0.00324 D18 -3.13701 0.00000 -0.00014 0.00014 0.00000 -3.13701 D19 3.11572 0.00000 0.00010 -0.00052 -0.00042 3.11530 D20 -0.02441 0.00000 -0.00017 -0.00037 -0.00054 -0.02495 D21 -0.16481 -0.00001 -0.00269 -0.00179 -0.00448 -0.16929 D22 3.00274 -0.00001 -0.00267 -0.00133 -0.00400 2.99874 D23 -0.00238 0.00000 -0.00002 -0.00002 -0.00004 -0.00242 D24 3.13658 0.00000 -0.00001 -0.00007 -0.00008 3.13650 D25 3.13773 0.00000 0.00025 -0.00017 0.00009 3.13782 D26 -0.00649 0.00000 0.00026 -0.00021 0.00005 -0.00645 D27 -0.00136 0.00000 -0.00001 -0.00002 -0.00004 -0.00139 D28 -3.14121 0.00000 -0.00036 0.00015 -0.00021 -3.14141 D29 -3.14033 0.00000 -0.00002 0.00002 0.00000 -3.14032 D30 0.00301 0.00000 -0.00037 0.00020 -0.00017 0.00284 D31 0.00432 0.00000 -0.00005 0.00009 0.00003 0.00436 D32 -3.13346 0.00000 0.00000 0.00010 0.00010 -3.13336 D33 -3.13901 0.00000 0.00029 -0.00009 0.00020 -3.13881 D34 0.00638 0.00000 0.00035 -0.00007 0.00027 0.00666 D35 -3.13935 0.00001 0.00123 -0.00036 0.00087 -3.13848 D36 0.00344 -0.00001 0.00014 0.00013 0.00027 0.00371 D37 0.00395 0.00001 0.00089 -0.00018 0.00070 0.00465 D38 -3.13645 -0.00001 -0.00020 0.00030 0.00010 -3.13635 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011301 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-6.940036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011295 -0.007161 0.008915 2 8 0 -0.003564 0.008242 1.429588 3 6 0 1.307476 0.014362 1.814507 4 6 0 2.110139 0.237151 0.696703 5 6 0 3.476788 0.330242 0.779737 6 6 0 4.030335 0.184781 2.055820 7 6 0 3.233025 -0.037972 3.169674 8 6 0 1.832523 -0.125936 3.066518 9 1 0 1.227533 -0.292491 3.947778 10 6 0 3.871625 -0.183706 4.492656 11 8 0 3.272447 -0.381759 5.517752 12 1 0 4.975573 -0.096831 4.490179 13 1 0 5.105381 0.244319 2.180955 14 1 0 4.083371 0.507512 -0.097098 15 8 0 1.324727 0.367498 -0.404907 16 1 0 -0.202067 -1.018598 -0.349290 17 1 0 -0.705659 0.717274 -0.370741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420835 0.000000 3 C 2.222771 1.366392 0.000000 4 C 2.222135 2.248835 1.394054 0.000000 5 C 3.566181 3.555115 2.424138 1.372331 0.000000 6 C 4.514348 4.086033 2.738838 2.353103 1.398557 7 C 4.513413 3.674989 2.355198 2.729863 2.430392 8 C 3.560887 2.463485 1.364877 2.413488 2.853257 9 H 4.132226 2.819099 2.156709 3.410131 3.934899 10 C 5.919227 4.943310 3.713027 4.205854 3.769059 11 O 6.412700 5.253326 4.210944 4.997651 4.795570 12 H 6.688335 5.845516 4.541643 4.765785 4.024441 13 H 5.543529 5.169294 3.822466 3.342833 2.150142 14 H 4.105841 4.391250 3.406321 2.144029 1.080836 15 O 1.427137 2.293206 2.247399 1.359194 2.456855 16 H 1.094001 2.063543 2.833327 2.831484 4.077750 17 H 1.087644 2.058361 3.053213 3.049373 4.355027 6 7 8 9 10 6 C 0.000000 7 C 1.387802 0.000000 8 C 2.438941 1.407048 0.000000 9 H 3.415112 2.166154 1.081837 0.000000 10 C 2.469644 1.476255 2.489004 2.701841 0.000000 11 O 3.588919 2.373439 2.854360 2.579624 1.203770 12 H 2.626572 2.187160 3.450568 3.792134 1.107364 13 H 1.083941 2.136111 3.410705 4.295059 2.655055 14 H 2.177618 3.419421 3.933960 5.015659 4.646338 15 O 3.661813 4.072302 3.542898 4.403510 5.547670 16 H 5.014569 5.014439 4.074819 4.586478 6.382511 17 H 5.348026 5.349596 4.355241 4.838023 6.739134 11 12 13 14 15 11 O 0.000000 12 H 2.009411 0.000000 13 H 3.858216 2.337893 0.000000 14 H 5.742381 4.712150 2.510637 0.000000 15 O 6.279562 6.124226 4.582052 2.779293 0.000000 16 H 6.848357 7.146892 6.013826 4.556050 2.062876 17 H 7.190796 7.521151 6.364199 4.801426 2.060578 16 17 16 H 0.000000 17 H 1.807572 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889033 -0.683219 0.127893 2 8 0 1.727183 -1.472119 -0.087774 3 6 0 0.673319 -0.604294 -0.030525 4 6 0 1.158427 0.702603 -0.021740 5 6 0 0.327944 1.794956 -0.002960 6 6 0 -1.044858 1.528162 0.011097 7 6 0 -1.529717 0.227837 0.003310 8 6 0 -0.663276 -0.880534 -0.020733 9 1 0 -1.060762 -1.886613 -0.034132 10 6 0 -2.989009 0.005217 0.018668 11 8 0 -3.510429 -1.079761 0.016684 12 1 0 -3.601744 0.927514 0.032072 13 1 0 -1.748363 2.352549 0.030984 14 1 0 0.721596 2.801553 -0.000603 15 8 0 2.516722 0.680775 -0.066086 16 1 0 3.237294 -0.816491 1.156382 17 1 0 3.652999 -0.954037 -0.597354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8931192 0.7577788 0.6035447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9695493722 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.94D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.53D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000036 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060040733 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076576 -0.000027507 -0.000205715 2 8 -0.000003663 0.000032761 0.000137653 3 6 0.000033770 -0.000013272 -0.000123435 4 6 -0.000089000 -0.000027878 0.000063609 5 6 0.000092613 -0.000003467 0.000069005 6 6 0.000014271 0.000029236 -0.000082254 7 6 -0.000077178 -0.000014399 0.000053061 8 6 0.000083137 0.000002467 0.000053268 9 1 -0.000007045 -0.000011294 -0.000005682 10 6 0.000012023 -0.000034770 -0.000032812 11 8 -0.000009301 -0.000000599 0.000016590 12 1 -0.000003841 0.000003395 0.000005413 13 1 -0.000001632 -0.000002536 -0.000001641 14 1 -0.000012034 0.000014014 -0.000008152 15 8 0.000019153 0.000041089 0.000025968 16 1 0.000030577 -0.000015661 0.000020431 17 1 -0.000005274 0.000028422 0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205715 RMS 0.000053694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129662 RMS 0.000024477 Search for a local minimum. Step number 8 out of a maximum of 95 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 3 2 4 5 6 7 8 DE= -6.92D-07 DEPred=-6.94D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 1.63D-01 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00216 0.01086 0.01823 0.02106 0.02163 Eigenvalues --- 0.02189 0.02245 0.02286 0.02292 0.02344 Eigenvalues --- 0.02411 0.07726 0.08051 0.10519 0.11684 Eigenvalues --- 0.11873 0.15998 0.16001 0.16005 0.16132 Eigenvalues --- 0.22059 0.22458 0.23524 0.24546 0.24841 Eigenvalues --- 0.24994 0.30383 0.31400 0.32893 0.34935 Eigenvalues --- 0.35053 0.35518 0.35773 0.35894 0.37111 Eigenvalues --- 0.40257 0.41907 0.42615 0.46340 0.47512 Eigenvalues --- 0.48789 0.49651 0.52375 0.58478 1.02892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.24660261D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89032 -2.69951 1.72083 0.06305 0.02532 Iteration 1 RMS(Cart)= 0.00130783 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68499 0.00013 0.00006 0.00014 0.00021 2.68520 R2 2.69690 0.00002 0.00007 -0.00001 0.00006 2.69696 R3 2.06736 0.00001 0.00008 0.00002 0.00010 2.06746 R4 2.05535 0.00001 -0.00014 0.00011 -0.00003 2.05532 R5 2.58211 0.00002 0.00007 0.00005 0.00011 2.58222 R6 2.63438 -0.00007 -0.00004 -0.00002 -0.00007 2.63431 R7 2.57924 0.00006 0.00000 0.00008 0.00008 2.57932 R8 2.59333 0.00006 0.00000 0.00009 0.00009 2.59342 R9 2.56850 0.00002 0.00001 0.00005 0.00006 2.56856 R10 2.64289 -0.00005 0.00004 -0.00012 -0.00008 2.64281 R11 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R12 2.62256 0.00005 0.00000 0.00009 0.00008 2.62265 R13 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R14 2.65894 -0.00005 0.00003 -0.00010 -0.00007 2.65887 R15 2.78972 -0.00001 0.00001 -0.00002 -0.00001 2.78971 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27479 0.00002 0.00001 0.00000 0.00001 2.27480 R18 2.09262 0.00000 0.00000 0.00000 -0.00001 2.09261 A1 1.87204 -0.00006 -0.00033 0.00002 -0.00031 1.87173 A2 1.91280 0.00000 0.00016 -0.00038 -0.00022 1.91258 A3 1.91230 0.00000 -0.00005 0.00008 0.00003 1.91233 A4 1.90420 0.00001 0.00005 -0.00020 -0.00015 1.90405 A5 1.90772 0.00002 -0.00004 0.00023 0.00019 1.90791 A6 1.95297 0.00003 0.00019 0.00024 0.00043 1.95340 A7 1.84594 -0.00001 -0.00026 -0.00020 -0.00046 1.84548 A8 1.90423 0.00002 -0.00011 0.00006 -0.00005 1.90417 A9 2.24856 -0.00001 0.00005 -0.00001 0.00004 2.24860 A10 2.12995 -0.00001 0.00004 -0.00005 -0.00001 2.12994 A11 2.13615 0.00000 -0.00002 0.00001 -0.00001 2.13615 A12 1.90974 0.00002 -0.00006 0.00000 -0.00006 1.90968 A13 2.23698 -0.00001 0.00007 -0.00001 0.00006 2.23704 A14 2.02897 0.00001 0.00001 0.00001 0.00001 2.02898 A15 2.11874 -0.00002 0.00000 -0.00006 -0.00006 2.11868 A16 2.13547 0.00001 -0.00001 0.00005 0.00005 2.13552 A17 2.11955 -0.00001 0.00000 -0.00001 -0.00001 2.11954 A18 2.08538 0.00000 -0.00004 0.00002 -0.00002 2.08536 A19 2.07826 0.00001 0.00004 -0.00001 0.00003 2.07829 A20 2.12120 -0.00001 -0.00001 0.00001 0.00000 2.12120 A21 2.07898 0.00000 0.00003 -0.00002 0.00001 2.07899 A22 2.08300 0.00000 -0.00001 0.00001 -0.00001 2.08299 A23 2.03054 0.00001 -0.00001 0.00002 0.00001 2.03055 A24 2.15069 -0.00001 0.00004 -0.00006 -0.00002 2.15067 A25 2.10195 0.00000 -0.00002 0.00003 0.00001 2.10196 A26 2.17012 0.00000 0.00001 -0.00003 -0.00002 2.17010 A27 2.00589 0.00000 0.00001 0.00001 0.00003 2.00592 A28 2.10718 0.00000 -0.00003 0.00002 -0.00001 2.10717 A29 1.84587 0.00003 -0.00026 -0.00012 -0.00038 1.84549 D1 -0.28042 0.00000 -0.00299 -0.00071 -0.00370 -0.28412 D2 1.78462 -0.00003 -0.00303 -0.00115 -0.00418 1.78044 D3 -2.34940 0.00001 -0.00273 -0.00104 -0.00376 -2.35316 D4 0.27749 0.00001 0.00295 0.00073 0.00368 0.28117 D5 -1.79312 0.00004 0.00292 0.00128 0.00420 -1.78892 D6 2.34943 -0.00002 0.00268 0.00096 0.00364 2.35307 D7 0.17837 0.00001 0.00191 0.00042 0.00234 0.18071 D8 -2.99561 0.00000 0.00137 0.00033 0.00171 -2.99390 D9 3.11163 -0.00001 -0.00044 -0.00003 -0.00047 3.11116 D10 -0.00534 0.00000 -0.00007 0.00001 -0.00006 -0.00540 D11 -0.00020 0.00000 0.00005 0.00006 0.00011 -0.00009 D12 -3.11717 0.00001 0.00042 0.00010 0.00052 -3.11665 D13 -3.10908 0.00001 0.00053 0.00001 0.00054 -3.10854 D14 0.02852 0.00001 0.00049 0.00004 0.00053 0.02905 D15 -0.00359 0.00000 -0.00007 -0.00009 -0.00016 -0.00375 D16 3.13401 0.00000 -0.00011 -0.00006 -0.00017 3.13384 D17 0.00324 0.00000 -0.00001 0.00001 0.00000 0.00324 D18 -3.13701 0.00000 0.00011 -0.00001 0.00011 -3.13691 D19 3.11530 -0.00001 -0.00046 -0.00004 -0.00050 3.11480 D20 -0.02495 0.00000 -0.00034 -0.00005 -0.00039 -0.02534 D21 -0.16929 -0.00001 -0.00179 -0.00046 -0.00225 -0.17154 D22 2.99874 -0.00001 -0.00139 -0.00042 -0.00181 2.99694 D23 -0.00242 0.00000 -0.00001 -0.00004 -0.00004 -0.00246 D24 3.13650 0.00000 -0.00004 -0.00008 -0.00013 3.13637 D25 3.13782 0.00000 -0.00013 -0.00002 -0.00015 3.13767 D26 -0.00645 0.00000 -0.00017 -0.00007 -0.00024 -0.00668 D27 -0.00139 0.00000 -0.00002 0.00000 -0.00002 -0.00141 D28 -3.14141 0.00000 0.00010 0.00005 0.00015 -3.14126 D29 -3.14032 0.00000 0.00002 0.00005 0.00007 -3.14026 D30 0.00284 0.00000 0.00014 0.00010 0.00024 0.00308 D31 0.00436 0.00000 0.00005 0.00006 0.00012 0.00447 D32 -3.13336 0.00000 0.00009 0.00003 0.00013 -3.13323 D33 -3.13881 0.00000 -0.00006 0.00001 -0.00005 -3.13886 D34 0.00666 0.00000 -0.00002 -0.00002 -0.00004 0.00662 D35 -3.13848 -0.00002 -0.00022 -0.00012 -0.00034 -3.13882 D36 0.00371 0.00001 0.00013 -0.00015 -0.00002 0.00369 D37 0.00465 -0.00001 -0.00010 -0.00007 -0.00017 0.00448 D38 -3.13635 0.00001 0.00024 -0.00010 0.00015 -3.13620 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005703 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-1.219559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011499 -0.007361 0.008997 2 8 0 -0.003843 0.010469 1.429746 3 6 0 1.307301 0.015298 1.814539 4 6 0 2.109942 0.238040 0.696754 5 6 0 3.476687 0.330511 0.779705 6 6 0 4.030271 0.184459 2.055659 7 6 0 3.232930 -0.038210 3.169564 8 6 0 1.832411 -0.125456 3.066517 9 1 0 1.227402 -0.291833 3.947798 10 6 0 3.871556 -0.184398 4.492476 11 8 0 3.272323 -0.382083 5.517618 12 1 0 4.975533 -0.097938 4.489974 13 1 0 5.105365 0.243377 2.180668 14 1 0 4.083219 0.507858 -0.097153 15 8 0 1.324378 0.369550 -0.404647 16 1 0 -0.199050 -1.020114 -0.347306 17 1 0 -0.706973 0.714759 -0.372161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420944 0.000000 3 C 2.222521 1.366450 0.000000 4 C 2.221867 2.248811 1.394019 0.000000 5 C 3.565904 3.555146 2.424144 1.372378 0.000000 6 C 4.513995 4.086087 2.738854 2.353116 1.398515 7 C 4.513065 3.675056 2.355208 2.729873 2.430391 8 C 3.560631 2.463599 1.364918 2.413489 2.853254 9 H 4.132009 2.819208 2.156735 3.410121 3.934896 10 C 5.918865 4.943380 3.713035 4.205858 3.769048 11 O 6.412355 5.253385 4.210940 4.997640 4.795558 12 H 6.687974 5.845590 4.541663 4.765817 4.024451 13 H 5.543148 5.169345 3.822481 3.342841 2.150089 14 H 4.105560 4.391229 3.406303 2.144041 1.080839 15 O 1.427170 2.293056 2.247348 1.359224 2.456959 16 H 1.094053 2.063522 2.831032 2.829214 4.074970 17 H 1.087630 2.058467 3.054210 3.050386 4.356312 6 7 8 9 10 6 C 0.000000 7 C 1.387846 0.000000 8 C 2.438948 1.407013 0.000000 9 H 3.415130 2.166129 1.081838 0.000000 10 C 2.469681 1.476249 2.488965 2.701808 0.000000 11 O 3.588957 2.373427 2.854313 2.579570 1.203775 12 H 2.626625 2.187170 3.450537 3.792102 1.107361 13 H 1.083940 2.136169 3.410717 4.295089 2.655133 14 H 2.177611 3.419447 3.933958 5.015658 4.646366 15 O 3.661860 4.072324 3.542895 4.403477 5.547683 16 H 5.011226 5.011087 4.072030 4.584002 6.379008 17 H 5.349487 5.351039 4.356482 4.839119 6.740631 11 12 13 14 15 11 O 0.000000 12 H 2.009406 0.000000 13 H 3.858299 2.338001 0.000000 14 H 5.742403 4.712212 2.510617 0.000000 15 O 6.279543 6.124279 4.582099 2.779368 0.000000 16 H 6.845059 7.143248 6.010313 4.553581 2.062834 17 H 7.192173 7.522746 6.365721 4.802539 2.060731 16 17 16 H 0.000000 17 H 1.807868 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888698 -0.683155 0.129472 2 8 0 1.727260 -1.472130 -0.088842 3 6 0 0.673362 -0.604311 -0.030742 4 6 0 1.158496 0.702540 -0.021996 5 6 0 0.328008 1.794947 -0.003007 6 6 0 -1.044758 1.528203 0.011305 7 6 0 -1.529668 0.227849 0.003505 8 6 0 -0.663281 -0.880513 -0.020826 9 1 0 -1.060785 -1.886585 -0.034352 10 6 0 -2.988957 0.005260 0.018942 11 8 0 -3.510387 -1.079719 0.016617 12 1 0 -3.601695 0.927549 0.032429 13 1 0 -1.748211 2.352625 0.031485 14 1 0 0.721739 2.801517 -0.000784 15 8 0 2.516793 0.680606 -0.067138 16 1 0 3.233424 -0.815192 1.159366 17 1 0 3.654803 -0.954893 -0.593150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8930118 0.7578048 0.6035745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9724031995 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.95D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.54D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000017 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060040936 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010305 -0.000023904 -0.000111906 2 8 -0.000001069 0.000015359 0.000070283 3 6 0.000004603 0.000003778 -0.000078981 4 6 -0.000048295 -0.000010449 0.000051672 5 6 0.000055001 0.000000967 0.000046380 6 6 0.000008104 0.000016086 -0.000063512 7 6 -0.000060089 -0.000014873 0.000032459 8 6 0.000065033 -0.000004790 0.000032817 9 1 -0.000006317 -0.000008763 -0.000004634 10 6 0.000006400 -0.000007560 -0.000011729 11 8 -0.000002623 -0.000012100 0.000006587 12 1 -0.000001739 -0.000007016 0.000002407 13 1 -0.000001173 0.000000336 0.000004279 14 1 -0.000008356 0.000012397 -0.000004648 15 8 -0.000022369 0.000024485 0.000003527 16 1 0.000006836 0.000008941 0.000005588 17 1 0.000016358 0.000007107 0.000019412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111906 RMS 0.000032045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063481 RMS 0.000013758 Search for a local minimum. Step number 9 out of a maximum of 95 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 3 2 4 5 6 7 8 9 DE= -2.03D-07 DEPred=-1.22D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.04D-02 DXMaxT set to 1.63D-01 ITU= 0 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00197 0.01080 0.01815 0.02105 0.02150 Eigenvalues --- 0.02188 0.02236 0.02286 0.02288 0.02337 Eigenvalues --- 0.02403 0.07731 0.08204 0.09931 0.11556 Eigenvalues --- 0.11871 0.15918 0.15999 0.16009 0.16029 Eigenvalues --- 0.22075 0.22424 0.23505 0.24476 0.24829 Eigenvalues --- 0.24998 0.30013 0.31388 0.32889 0.34343 Eigenvalues --- 0.35035 0.35145 0.35520 0.35773 0.35895 Eigenvalues --- 0.38446 0.41688 0.42625 0.45112 0.47003 Eigenvalues --- 0.48844 0.49236 0.50712 0.54486 1.02776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.86667636D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43186 -0.43699 -0.16372 0.16266 0.00619 Iteration 1 RMS(Cart)= 0.00047934 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68520 0.00006 0.00016 0.00005 0.00022 2.68541 R2 2.69696 -0.00002 0.00004 -0.00008 -0.00004 2.69692 R3 2.06746 -0.00001 0.00005 -0.00005 0.00000 2.06746 R4 2.05532 -0.00002 0.00002 -0.00010 -0.00008 2.05524 R5 2.58222 0.00000 0.00004 -0.00001 0.00003 2.58225 R6 2.63431 -0.00004 -0.00007 -0.00005 -0.00012 2.63419 R7 2.57932 0.00004 0.00005 0.00005 0.00010 2.57942 R8 2.59342 0.00003 0.00006 0.00003 0.00009 2.59351 R9 2.56856 0.00002 0.00002 0.00004 0.00006 2.56862 R10 2.64281 -0.00004 -0.00005 -0.00005 -0.00011 2.64270 R11 2.04249 0.00000 0.00000 0.00000 0.00001 2.04249 R12 2.62265 0.00004 0.00006 0.00005 0.00011 2.62276 R13 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R14 2.65887 -0.00004 -0.00005 -0.00006 -0.00011 2.65876 R15 2.78971 0.00000 -0.00001 0.00001 0.00000 2.78971 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27480 0.00001 0.00001 0.00000 0.00001 2.27481 R18 2.09261 0.00000 0.00000 0.00000 -0.00001 2.09260 A1 1.87173 -0.00002 -0.00016 0.00001 -0.00015 1.87158 A2 1.91258 0.00000 -0.00009 0.00005 -0.00004 1.91254 A3 1.91233 -0.00001 -0.00002 -0.00011 -0.00012 1.91221 A4 1.90405 0.00001 -0.00004 0.00011 0.00007 1.90411 A5 1.90791 0.00000 0.00007 -0.00009 -0.00002 1.90789 A6 1.95340 0.00001 0.00022 0.00002 0.00025 1.95365 A7 1.84548 -0.00001 -0.00015 -0.00006 -0.00021 1.84528 A8 1.90417 0.00001 0.00000 0.00001 0.00001 1.90418 A9 2.24860 0.00000 0.00001 0.00001 0.00002 2.24862 A10 2.12994 -0.00001 -0.00001 -0.00002 -0.00003 2.12991 A11 2.13615 0.00000 0.00000 0.00001 0.00001 2.13615 A12 1.90968 0.00001 -0.00001 0.00000 -0.00001 1.90967 A13 2.23704 -0.00001 0.00001 -0.00001 0.00000 2.23704 A14 2.02898 0.00000 0.00001 0.00001 0.00002 2.02900 A15 2.11868 -0.00001 -0.00005 -0.00005 -0.00009 2.11859 A16 2.13552 0.00001 0.00004 0.00004 0.00008 2.13560 A17 2.11954 0.00000 -0.00001 0.00000 -0.00001 2.11953 A18 2.08536 0.00000 -0.00001 0.00004 0.00003 2.08539 A19 2.07829 0.00000 0.00002 -0.00004 -0.00002 2.07827 A20 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12119 A21 2.07899 0.00000 0.00000 -0.00002 -0.00002 2.07897 A22 2.08299 0.00001 0.00000 0.00003 0.00003 2.08302 A23 2.03055 0.00001 0.00001 0.00002 0.00003 2.03058 A24 2.15067 -0.00001 -0.00003 -0.00004 -0.00007 2.15060 A25 2.10196 0.00000 0.00001 0.00003 0.00004 2.10200 A26 2.17010 0.00000 0.00000 0.00000 0.00000 2.17010 A27 2.00592 0.00000 0.00001 0.00000 0.00002 2.00594 A28 2.10717 0.00000 -0.00001 -0.00001 -0.00002 2.10715 A29 1.84549 0.00001 -0.00010 -0.00005 -0.00014 1.84535 D1 -0.28412 -0.00001 -0.00121 -0.00024 -0.00146 -0.28557 D2 1.78044 0.00000 -0.00140 -0.00008 -0.00148 1.77896 D3 -2.35316 0.00001 -0.00119 -0.00009 -0.00128 -2.35444 D4 0.28117 0.00001 0.00121 0.00026 0.00147 0.28264 D5 -1.78892 0.00001 0.00143 0.00014 0.00157 -1.78735 D6 2.35307 -0.00001 0.00113 0.00009 0.00123 2.35430 D7 0.18071 0.00000 0.00077 0.00013 0.00089 0.18160 D8 -2.99390 0.00000 0.00050 0.00015 0.00064 -2.99326 D9 3.11116 0.00000 -0.00019 0.00003 -0.00015 3.11101 D10 -0.00540 0.00000 -0.00001 0.00003 0.00002 -0.00538 D11 -0.00009 0.00000 0.00006 0.00001 0.00007 -0.00002 D12 -3.11665 0.00000 0.00023 0.00001 0.00025 -3.11641 D13 -3.10854 0.00000 0.00023 -0.00005 0.00018 -3.10836 D14 0.02905 0.00000 0.00022 -0.00006 0.00016 0.02921 D15 -0.00375 0.00000 -0.00008 -0.00003 -0.00010 -0.00385 D16 3.13384 0.00000 -0.00008 -0.00004 -0.00012 3.13371 D17 0.00324 0.00000 -0.00002 0.00002 0.00000 0.00324 D18 -3.13691 0.00000 0.00006 0.00000 0.00006 -3.13685 D19 3.11480 0.00000 -0.00022 0.00002 -0.00021 3.11460 D20 -0.02534 0.00000 -0.00015 0.00000 -0.00015 -0.02549 D21 -0.17154 -0.00001 -0.00075 -0.00018 -0.00094 -0.17248 D22 2.99694 -0.00001 -0.00057 -0.00018 -0.00075 2.99618 D23 -0.00246 0.00000 -0.00001 -0.00003 -0.00004 -0.00251 D24 3.13637 0.00000 -0.00005 -0.00002 -0.00006 3.13631 D25 3.13767 0.00000 -0.00009 -0.00001 -0.00010 3.13757 D26 -0.00668 0.00000 -0.00012 0.00000 -0.00012 -0.00680 D27 -0.00141 0.00000 0.00000 0.00002 0.00001 -0.00140 D28 -3.14126 0.00000 0.00009 0.00002 0.00011 -3.14115 D29 -3.14026 0.00000 0.00003 0.00000 0.00003 -3.14022 D30 0.00308 0.00000 0.00013 0.00001 0.00013 0.00321 D31 0.00447 0.00000 0.00005 0.00001 0.00006 0.00453 D32 -3.13323 0.00000 0.00006 0.00002 0.00008 -3.13315 D33 -3.13886 0.00000 -0.00005 0.00001 -0.00004 -3.13890 D34 0.00662 0.00000 -0.00004 0.00002 -0.00002 0.00659 D35 -3.13882 0.00000 -0.00024 0.00004 -0.00020 -3.13902 D36 0.00369 0.00000 -0.00002 -0.00012 -0.00014 0.00355 D37 0.00448 0.00000 -0.00015 0.00004 -0.00010 0.00437 D38 -3.13620 0.00000 0.00008 -0.00012 -0.00004 -3.13625 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002083 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-4.238770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011596 -0.007495 0.008962 2 8 0 -0.003958 0.011258 1.429811 3 6 0 1.307224 0.015631 1.814535 4 6 0 2.109835 0.238374 0.696807 5 6 0 3.476645 0.330619 0.779725 6 6 0 4.030248 0.184325 2.055581 7 6 0 3.232878 -0.038317 3.169540 8 6 0 1.832397 -0.125282 3.066526 9 1 0 1.227340 -0.291561 3.947795 10 6 0 3.871542 -0.184632 4.492421 11 8 0 3.272312 -0.382102 5.517612 12 1 0 4.975536 -0.098431 4.489879 13 1 0 5.105357 0.242993 2.180567 14 1 0 4.083089 0.508031 -0.097184 15 8 0 1.324222 0.370369 -0.404540 16 1 0 -0.197947 -1.020695 -0.346662 17 1 0 -0.707365 0.713843 -0.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421058 0.000000 3 C 2.222450 1.366466 0.000000 4 C 2.221754 2.248776 1.393956 0.000000 5 C 3.565805 3.555165 2.424136 1.372427 0.000000 6 C 4.513869 4.086117 2.738872 2.353120 1.398458 7 C 4.512966 3.675081 2.355227 2.729871 2.430381 8 C 3.560603 2.463672 1.364971 2.413459 2.853219 9 H 4.131965 2.819226 2.156745 3.410066 3.934863 10 C 5.918781 4.943425 3.713072 4.205857 3.769024 11 O 6.412318 5.253455 4.211002 4.997649 4.795549 12 H 6.687869 5.845631 4.541694 4.765824 4.024425 13 H 5.543015 5.169374 3.822497 3.342861 2.150055 14 H 4.105374 4.391179 3.406252 2.144031 1.080842 15 O 1.427148 2.293003 2.247314 1.359255 2.457029 16 H 1.094053 2.063593 2.830245 2.828416 4.073994 17 H 1.087586 2.058444 3.054464 3.050636 4.356687 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 C 2.438937 1.406954 0.000000 9 H 3.415148 2.166101 1.081840 0.000000 10 C 2.469718 1.476250 2.488938 2.701825 0.000000 11 O 3.589005 2.373432 2.854318 2.579619 1.203779 12 H 2.626657 2.187182 3.450504 3.792114 1.107357 13 H 1.083939 2.136207 3.410691 4.295097 2.655152 14 H 2.177608 3.419480 3.933925 5.015626 4.646398 15 O 3.661882 4.072351 3.542910 4.403448 5.547711 16 H 5.010038 5.009921 4.071108 4.583169 6.377811 17 H 5.349913 5.351468 4.356868 4.839418 6.741094 11 12 13 14 15 11 O 0.000000 12 H 2.009397 0.000000 13 H 3.858323 2.338021 0.000000 14 H 5.742441 4.712261 2.510663 0.000000 15 O 6.279581 6.124312 4.582138 2.779347 0.000000 16 H 6.843991 7.141963 6.009063 4.552639 2.062864 17 H 7.192624 7.523239 6.366180 4.802779 2.060665 16 17 16 H 0.000000 17 H 1.807983 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888618 -0.683082 0.130106 2 8 0 1.727292 -1.472148 -0.089214 3 6 0 0.673401 -0.604316 -0.030807 4 6 0 1.158516 0.702474 -0.022106 5 6 0 0.328011 1.794928 -0.003032 6 6 0 -1.044705 1.528228 0.011418 7 6 0 -1.529652 0.227828 0.003613 8 6 0 -0.663302 -0.880486 -0.020845 9 1 0 -1.060770 -1.886574 -0.034445 10 6 0 -2.988949 0.005282 0.019055 11 8 0 -3.510416 -1.079684 0.016528 12 1 0 -3.601674 0.927575 0.032690 13 1 0 -1.748159 2.352645 0.031729 14 1 0 0.721846 2.801460 -0.000898 15 8 0 2.516832 0.680530 -0.067606 16 1 0 3.232088 -0.814672 1.160477 17 1 0 3.655369 -0.955155 -0.591636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8930178 0.7578027 0.6035807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9725499814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.95D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.55D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000006 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060040968 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017455 0.000011991 -0.000022106 2 8 -0.000000671 -0.000006625 0.000015375 3 6 -0.000008571 0.000004404 -0.000026301 4 6 -0.000003203 0.000002092 0.000023155 5 6 0.000013837 0.000004267 0.000013188 6 6 0.000003444 0.000006031 -0.000021375 7 6 -0.000022504 -0.000006910 0.000008511 8 6 0.000022892 -0.000007375 0.000009411 9 1 -0.000002971 -0.000008978 -0.000002556 10 6 0.000001099 -0.000006252 0.000000530 11 8 0.000000395 -0.000013578 -0.000002058 12 1 -0.000000483 -0.000007635 -0.000000020 13 1 -0.000000726 0.000002425 0.000004005 14 1 -0.000002305 0.000010770 0.000000136 15 8 -0.000018064 0.000003756 -0.000003638 16 1 0.000002002 0.000007700 0.000000059 17 1 -0.000001627 0.000003917 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026301 RMS 0.000010583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013834 RMS 0.000004094 Search for a local minimum. Step number 10 out of a maximum of 95 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 3 2 4 5 6 7 8 9 10 DE= -3.22D-08 DEPred=-4.24D-08 R= 7.61D-01 Trust test= 7.61D-01 RLast= 3.93D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.01073 0.01812 0.02100 0.02140 Eigenvalues --- 0.02188 0.02238 0.02287 0.02289 0.02330 Eigenvalues --- 0.02405 0.07735 0.08520 0.09381 0.11398 Eigenvalues --- 0.11872 0.15355 0.15999 0.16007 0.16046 Eigenvalues --- 0.22090 0.22285 0.23253 0.24052 0.24821 Eigenvalues --- 0.24941 0.27818 0.31475 0.32796 0.32990 Eigenvalues --- 0.34922 0.35060 0.35520 0.35776 0.35897 Eigenvalues --- 0.37568 0.41698 0.42425 0.43099 0.46952 Eigenvalues --- 0.48439 0.49426 0.50294 0.54425 1.02781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.79975013D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20990 -0.17922 -0.16810 0.36675 -0.22933 Iteration 1 RMS(Cart)= 0.00005340 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68541 0.00001 0.00007 0.00000 0.00007 2.68548 R2 2.69692 -0.00001 -0.00002 -0.00003 -0.00004 2.69688 R3 2.06746 0.00000 -0.00003 0.00002 -0.00002 2.06744 R4 2.05524 0.00000 -0.00002 0.00001 0.00000 2.05524 R5 2.58225 0.00000 -0.00001 -0.00001 -0.00001 2.58223 R6 2.63419 -0.00001 -0.00004 -0.00001 -0.00005 2.63415 R7 2.57942 0.00001 0.00003 0.00001 0.00004 2.57946 R8 2.59351 0.00001 0.00003 0.00000 0.00003 2.59354 R9 2.56862 0.00001 0.00001 0.00002 0.00002 2.56865 R10 2.64270 -0.00001 -0.00004 -0.00001 -0.00004 2.64266 R11 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R12 2.62276 0.00001 0.00003 0.00001 0.00004 2.62280 R13 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R14 2.65876 -0.00001 -0.00004 -0.00001 -0.00005 2.65871 R15 2.78971 0.00000 0.00000 0.00001 0.00000 2.78971 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27481 0.00000 0.00000 0.00000 0.00000 2.27481 R18 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A1 1.87158 0.00000 0.00001 0.00000 0.00001 1.87159 A2 1.91254 0.00000 -0.00005 -0.00001 -0.00006 1.91248 A3 1.91221 0.00000 -0.00003 0.00001 -0.00002 1.91219 A4 1.90411 0.00000 0.00001 0.00001 0.00002 1.90413 A5 1.90789 0.00000 0.00001 0.00002 0.00003 1.90792 A6 1.95365 0.00000 0.00005 -0.00003 0.00002 1.95367 A7 1.84528 0.00000 -0.00001 -0.00001 -0.00001 1.84526 A8 1.90418 0.00001 0.00003 0.00001 0.00004 1.90421 A9 2.24862 0.00000 -0.00001 0.00000 -0.00001 2.24861 A10 2.12991 0.00000 -0.00002 -0.00001 -0.00003 2.12988 A11 2.13615 0.00000 0.00001 0.00002 0.00002 2.13618 A12 1.90967 0.00000 0.00001 -0.00001 0.00000 1.90967 A13 2.23704 0.00000 -0.00002 0.00000 -0.00002 2.23702 A14 2.02900 0.00000 0.00001 -0.00001 0.00000 2.02900 A15 2.11859 0.00000 -0.00003 0.00000 -0.00003 2.11855 A16 2.13560 0.00000 0.00003 0.00001 0.00004 2.13563 A17 2.11953 0.00000 -0.00001 0.00000 -0.00001 2.11952 A18 2.08539 0.00000 0.00001 0.00001 0.00003 2.08541 A19 2.07827 0.00000 -0.00001 -0.00001 -0.00002 2.07825 A20 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A21 2.07897 0.00000 -0.00001 -0.00001 -0.00002 2.07896 A22 2.08302 0.00000 0.00001 0.00000 0.00002 2.08304 A23 2.03058 0.00000 0.00001 0.00000 0.00001 2.03060 A24 2.15060 0.00000 -0.00003 -0.00001 -0.00004 2.15056 A25 2.10200 0.00000 0.00001 0.00001 0.00002 2.10202 A26 2.17010 0.00000 0.00000 0.00001 0.00000 2.17010 A27 2.00594 0.00000 0.00000 0.00000 0.00000 2.00594 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10714 A29 1.84535 0.00000 0.00001 0.00000 0.00002 1.84537 D1 -0.28557 0.00000 0.00018 -0.00002 0.00016 -0.28541 D2 1.77896 0.00000 0.00016 0.00000 0.00016 1.77912 D3 -2.35444 0.00000 0.00018 -0.00004 0.00013 -2.35431 D4 0.28264 0.00000 -0.00017 0.00002 -0.00014 0.28250 D5 -1.78735 0.00000 -0.00012 0.00003 -0.00009 -1.78745 D6 2.35430 0.00000 -0.00019 0.00004 -0.00015 2.35415 D7 0.18160 0.00000 -0.00012 0.00000 -0.00012 0.18149 D8 -2.99326 0.00000 -0.00012 0.00003 -0.00009 -2.99335 D9 3.11101 0.00000 0.00002 0.00002 0.00004 3.11105 D10 -0.00538 0.00000 0.00001 0.00001 0.00002 -0.00536 D11 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 D12 -3.11641 0.00000 0.00001 -0.00002 0.00000 -3.11641 D13 -3.10836 0.00000 -0.00003 0.00001 -0.00003 -3.10838 D14 0.02921 0.00000 -0.00002 -0.00003 -0.00005 0.02916 D15 -0.00385 0.00000 -0.00003 0.00004 0.00001 -0.00385 D16 3.13371 0.00000 -0.00002 0.00000 -0.00002 3.13370 D17 0.00324 0.00000 0.00000 -0.00003 -0.00003 0.00321 D18 -3.13685 0.00000 0.00000 -0.00001 -0.00001 -3.13686 D19 3.11460 0.00000 0.00001 -0.00002 0.00000 3.11459 D20 -0.02549 0.00000 0.00001 0.00000 0.00001 -0.02548 D21 -0.17248 0.00000 0.00009 -0.00002 0.00007 -0.17241 D22 2.99618 0.00000 0.00008 -0.00003 0.00005 2.99623 D23 -0.00251 0.00000 -0.00001 0.00003 0.00002 -0.00249 D24 3.13631 0.00000 -0.00002 0.00003 0.00001 3.13632 D25 3.13757 0.00000 -0.00001 0.00001 0.00000 3.13757 D26 -0.00680 0.00000 -0.00001 0.00001 -0.00001 -0.00681 D27 -0.00140 0.00000 0.00000 0.00000 0.00001 -0.00139 D28 -3.14115 0.00000 0.00003 -0.00002 0.00001 -3.14114 D29 -3.14022 0.00000 0.00001 0.00001 0.00001 -3.14021 D30 0.00321 0.00000 0.00003 -0.00002 0.00001 0.00322 D31 0.00453 0.00000 0.00002 -0.00004 -0.00002 0.00452 D32 -3.13315 0.00000 0.00001 0.00000 0.00001 -3.13315 D33 -3.13890 0.00000 -0.00001 -0.00002 -0.00002 -3.13892 D34 0.00659 0.00000 -0.00002 0.00002 0.00000 0.00660 D35 -3.13902 0.00000 -0.00005 0.00001 -0.00004 -3.13906 D36 0.00355 0.00000 -0.00007 0.00001 -0.00005 0.00349 D37 0.00437 0.00000 -0.00002 -0.00001 -0.00004 0.00434 D38 -3.13625 0.00000 -0.00004 -0.00001 -0.00005 -3.13630 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.003115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3665 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,8) 1.365 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3593 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0808 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,8) 1.407 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4763 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2038 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1074 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.2337 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.5804 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5616 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.0977 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3143 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7265 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.1014 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.8362 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0348 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.3926 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.4162 -DE/DX = 0.0 ! ! A13 A(5,4,15) 128.1727 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.253 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.3862 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.3608 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.44 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.4838 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.076 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5351 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.1164 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3485 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.3438 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.2202 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4356 -DE/DX = 0.0 ! ! A26 A(7,10,11) 124.3375 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.9318 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.7307 -DE/DX = 0.0 ! ! A29 A(1,15,4) 105.7308 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -16.3621 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 101.927 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -134.8994 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 16.194 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -102.4078 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 134.8913 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 10.4051 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -171.5012 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.2475 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.3085 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0009 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -178.5569 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.0958 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.6736 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.2209 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.5486 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1857 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.7284 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 178.4533 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -1.4607 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -9.8823 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 171.6687 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1437 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.6972 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.7695 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.3897 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.08 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9746 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9215 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.1839 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.2598 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.5165 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8459 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.3778 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -179.8525 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.2033 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.2506 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -179.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011596 -0.007495 0.008962 2 8 0 -0.003958 0.011258 1.429811 3 6 0 1.307224 0.015631 1.814535 4 6 0 2.109835 0.238374 0.696807 5 6 0 3.476645 0.330619 0.779725 6 6 0 4.030248 0.184325 2.055581 7 6 0 3.232878 -0.038317 3.169540 8 6 0 1.832397 -0.125282 3.066526 9 1 0 1.227340 -0.291561 3.947795 10 6 0 3.871542 -0.184632 4.492421 11 8 0 3.272312 -0.382102 5.517612 12 1 0 4.975536 -0.098431 4.489879 13 1 0 5.105357 0.242993 2.180567 14 1 0 4.083089 0.508031 -0.097184 15 8 0 1.324222 0.370369 -0.404540 16 1 0 -0.197947 -1.020695 -0.346662 17 1 0 -0.707365 0.713843 -0.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421058 0.000000 3 C 2.222450 1.366466 0.000000 4 C 2.221754 2.248776 1.393956 0.000000 5 C 3.565805 3.555165 2.424136 1.372427 0.000000 6 C 4.513869 4.086117 2.738872 2.353120 1.398458 7 C 4.512966 3.675081 2.355227 2.729871 2.430381 8 C 3.560603 2.463672 1.364971 2.413459 2.853219 9 H 4.131965 2.819226 2.156745 3.410066 3.934863 10 C 5.918781 4.943425 3.713072 4.205857 3.769024 11 O 6.412318 5.253455 4.211002 4.997649 4.795549 12 H 6.687869 5.845631 4.541694 4.765824 4.024425 13 H 5.543015 5.169374 3.822497 3.342861 2.150055 14 H 4.105374 4.391179 3.406252 2.144031 1.080842 15 O 1.427148 2.293003 2.247314 1.359255 2.457029 16 H 1.094053 2.063593 2.830245 2.828416 4.073994 17 H 1.087586 2.058444 3.054464 3.050636 4.356687 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 C 2.438937 1.406954 0.000000 9 H 3.415148 2.166101 1.081840 0.000000 10 C 2.469718 1.476250 2.488938 2.701825 0.000000 11 O 3.589005 2.373432 2.854318 2.579619 1.203779 12 H 2.626657 2.187182 3.450504 3.792114 1.107357 13 H 1.083939 2.136207 3.410691 4.295097 2.655152 14 H 2.177608 3.419480 3.933925 5.015626 4.646398 15 O 3.661882 4.072351 3.542910 4.403448 5.547711 16 H 5.010038 5.009921 4.071108 4.583169 6.377811 17 H 5.349913 5.351468 4.356868 4.839418 6.741094 11 12 13 14 15 11 O 0.000000 12 H 2.009397 0.000000 13 H 3.858323 2.338021 0.000000 14 H 5.742441 4.712261 2.510663 0.000000 15 O 6.279581 6.124312 4.582138 2.779347 0.000000 16 H 6.843991 7.141963 6.009063 4.552639 2.062864 17 H 7.192624 7.523239 6.366180 4.802779 2.060665 16 17 16 H 0.000000 17 H 1.807983 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888618 -0.683082 0.130106 2 8 0 1.727292 -1.472148 -0.089214 3 6 0 0.673401 -0.604316 -0.030807 4 6 0 1.158516 0.702474 -0.022106 5 6 0 0.328011 1.794928 -0.003032 6 6 0 -1.044705 1.528228 0.011418 7 6 0 -1.529652 0.227828 0.003613 8 6 0 -0.663302 -0.880486 -0.020845 9 1 0 -1.060770 -1.886574 -0.034445 10 6 0 -2.988949 0.005282 0.019055 11 8 0 -3.510416 -1.079684 0.016528 12 1 0 -3.601674 0.927575 0.032690 13 1 0 -1.748159 2.352645 0.031729 14 1 0 0.721846 2.801460 -0.000898 15 8 0 2.516832 0.680530 -0.067606 16 1 0 3.232088 -0.814672 1.160477 17 1 0 3.655369 -0.955155 -0.591636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8930178 0.7578027 0.6035807 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68922 -19.68458 -19.62342 -10.67512 -10.63032 Alpha occ. eigenvalues -- -10.62772 -10.62169 -10.56842 -10.56640 -10.56411 Alpha occ. eigenvalues -- -10.56177 -1.27885 -1.18097 -1.17637 -0.99198 Alpha occ. eigenvalues -- -0.89085 -0.87507 -0.80048 -0.74657 -0.73273 Alpha occ. eigenvalues -- -0.68131 -0.62926 -0.62649 -0.61582 -0.58197 Alpha occ. eigenvalues -- -0.54194 -0.53400 -0.52481 -0.49823 -0.49636 Alpha occ. eigenvalues -- -0.49056 -0.47739 -0.46932 -0.46267 -0.43270 Alpha occ. eigenvalues -- -0.39954 -0.33640 -0.32331 -0.28561 Alpha virt. eigenvalues -- -0.03214 0.00652 0.00917 0.01571 0.02704 Alpha virt. eigenvalues -- 0.03286 0.03455 0.04076 0.04862 0.05375 Alpha virt. eigenvalues -- 0.06295 0.07396 0.08182 0.08599 0.09139 Alpha virt. eigenvalues -- 0.10565 0.10821 0.11929 0.12514 0.12567 Alpha virt. eigenvalues -- 0.13966 0.14060 0.15131 0.15563 0.15843 Alpha virt. eigenvalues -- 0.16511 0.16728 0.17438 0.18503 0.19833 Alpha virt. eigenvalues -- 0.20520 0.21588 0.22002 0.22197 0.22340 Alpha virt. eigenvalues -- 0.22720 0.22815 0.23586 0.23689 0.24894 Alpha virt. eigenvalues -- 0.25123 0.25851 0.27238 0.28168 0.29046 Alpha virt. eigenvalues -- 0.29802 0.30703 0.30886 0.31715 0.31899 Alpha virt. eigenvalues -- 0.32534 0.33340 0.33644 0.35050 0.35790 Alpha virt. eigenvalues -- 0.36600 0.38489 0.39579 0.41270 0.43551 Alpha virt. eigenvalues -- 0.44366 0.47030 0.47195 0.49077 0.50161 Alpha virt. eigenvalues -- 0.51615 0.52109 0.52861 0.54074 0.54654 Alpha virt. eigenvalues -- 0.55910 0.57099 0.58755 0.60661 0.61698 Alpha virt. eigenvalues -- 0.62187 0.62880 0.63856 0.65462 0.66012 Alpha virt. eigenvalues -- 0.66853 0.68111 0.68811 0.70169 0.70702 Alpha virt. eigenvalues -- 0.71679 0.72019 0.73083 0.74899 0.76352 Alpha virt. eigenvalues -- 0.77893 0.79036 0.79509 0.81451 0.81774 Alpha virt. eigenvalues -- 0.82561 0.83080 0.83824 0.85350 0.87138 Alpha virt. eigenvalues -- 0.87542 0.90085 0.91494 0.91625 0.93741 Alpha virt. eigenvalues -- 0.95902 0.96088 0.97239 0.99198 1.00299 Alpha virt. eigenvalues -- 1.02312 1.04173 1.07552 1.08879 1.09179 Alpha virt. eigenvalues -- 1.11591 1.13345 1.14408 1.15727 1.18284 Alpha virt. eigenvalues -- 1.19128 1.19620 1.20872 1.23127 1.23419 Alpha virt. eigenvalues -- 1.24623 1.25135 1.26306 1.27163 1.29739 Alpha virt. eigenvalues -- 1.31118 1.34574 1.35427 1.36012 1.38294 Alpha virt. eigenvalues -- 1.38758 1.40638 1.44007 1.46342 1.48709 Alpha virt. eigenvalues -- 1.50886 1.51793 1.53516 1.58579 1.60718 Alpha virt. eigenvalues -- 1.61014 1.61912 1.65069 1.66759 1.68185 Alpha virt. eigenvalues -- 1.74087 1.75254 1.76767 1.78040 1.78744 Alpha virt. eigenvalues -- 1.80652 1.84117 1.84565 1.87843 1.89489 Alpha virt. eigenvalues -- 1.92582 1.98502 1.99853 2.01355 2.03747 Alpha virt. eigenvalues -- 2.07408 2.11550 2.12465 2.18314 2.21611 Alpha virt. eigenvalues -- 2.22822 2.24621 2.27065 2.28093 2.38069 Alpha virt. eigenvalues -- 2.39651 2.43955 2.46013 2.49727 2.54267 Alpha virt. eigenvalues -- 2.54756 2.58009 2.61350 2.63796 2.65700 Alpha virt. eigenvalues -- 2.69480 2.69606 2.72916 2.74470 2.76225 Alpha virt. eigenvalues -- 2.76774 2.79031 2.88162 2.90321 2.91896 Alpha virt. eigenvalues -- 2.96007 2.97211 2.97926 2.98602 3.07881 Alpha virt. eigenvalues -- 3.11176 3.14354 3.14907 3.16967 3.18322 Alpha virt. eigenvalues -- 3.20899 3.25123 3.26019 3.28205 3.31433 Alpha virt. eigenvalues -- 3.32342 3.33293 3.34188 3.35265 3.35961 Alpha virt. eigenvalues -- 3.38163 3.39043 3.41991 3.43402 3.43864 Alpha virt. eigenvalues -- 3.46303 3.47668 3.49944 3.52216 3.57119 Alpha virt. eigenvalues -- 3.57904 3.59512 3.59796 3.60891 3.61938 Alpha virt. eigenvalues -- 3.62797 3.66040 3.67749 3.69262 3.70097 Alpha virt. eigenvalues -- 3.74144 3.76541 3.80442 3.81080 3.86160 Alpha virt. eigenvalues -- 3.89387 3.94019 3.95210 3.98629 4.01317 Alpha virt. eigenvalues -- 4.04154 4.07231 4.08586 4.12438 4.17064 Alpha virt. eigenvalues -- 4.18359 4.20196 4.42431 4.49111 4.65670 Alpha virt. eigenvalues -- 4.77189 4.88308 5.13516 5.15373 5.17621 Alpha virt. eigenvalues -- 5.28290 5.36723 5.52837 5.66454 5.79748 Alpha virt. eigenvalues -- 6.04241 6.14859 6.80790 6.87688 6.94883 Alpha virt. eigenvalues -- 6.96192 6.99728 7.01182 7.05083 7.08607 Alpha virt. eigenvalues -- 7.09970 7.20676 7.24027 7.29468 7.32101 Alpha virt. eigenvalues -- 7.41628 7.49355 23.77992 24.02499 24.06916 Alpha virt. eigenvalues -- 24.14063 24.16902 24.21509 24.25356 24.30549 Alpha virt. eigenvalues -- 50.10846 50.11970 50.15702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075226 0.200207 0.082046 -0.004400 -0.507058 0.202172 2 O 0.200207 8.346549 0.243607 0.044653 -0.054990 0.011849 3 C 0.082046 0.243607 8.191347 -0.033706 -2.957075 0.848193 4 C -0.004400 0.044653 -0.033706 9.852797 -3.145834 1.725007 5 C -0.507058 -0.054990 -2.957075 -3.145834 12.568018 -2.585370 6 C 0.202172 0.011849 0.848193 1.725007 -2.585370 9.242369 7 C -0.114486 -0.051686 -0.692996 -1.957907 1.878374 -1.457115 8 C -0.118467 -0.286539 0.065418 -1.278486 1.155424 -1.442305 9 H 0.002006 -0.001639 -0.033637 -0.012290 -0.016726 0.019002 10 C -0.026481 0.002127 -0.208430 -0.253929 0.502352 -0.509338 11 O -0.000132 0.000531 -0.007955 0.008845 -0.000708 0.028732 12 H 0.000181 0.000046 -0.007009 0.018397 0.026701 0.197388 13 H 0.000292 0.000163 -0.005736 0.018145 -0.005517 0.352876 14 H 0.001529 0.000137 -0.005127 0.017514 0.359306 -0.013832 15 O 0.252855 0.009113 0.234149 0.454088 -0.809432 0.056887 16 H 0.397143 -0.062484 -0.022900 0.011443 0.061427 -0.012026 17 H 0.461378 -0.050274 0.025548 -0.009210 -0.030369 0.006402 7 8 9 10 11 12 1 C -0.114486 -0.118467 0.002006 -0.026481 -0.000132 0.000181 2 O -0.051686 -0.286539 -0.001639 0.002127 0.000531 0.000046 3 C -0.692996 0.065418 -0.033637 -0.208430 -0.007955 -0.007009 4 C -1.957907 -1.278486 -0.012290 -0.253929 0.008845 0.018397 5 C 1.878374 1.155424 -0.016726 0.502352 -0.000708 0.026701 6 C -1.457115 -1.442305 0.019002 -0.509338 0.028732 0.197388 7 C 7.471993 1.262516 0.024948 -0.442886 -0.114733 -0.233414 8 C 1.262516 6.428605 0.380826 0.180752 -0.054965 -0.083222 9 H 0.024948 0.380826 0.468815 -0.007387 0.001475 0.000026 10 C -0.442886 0.180752 -0.007387 5.846268 0.442969 0.422394 11 O -0.114733 -0.054965 0.001475 0.442969 8.135452 -0.059310 12 H -0.233414 -0.083222 0.000026 0.422394 -0.059310 0.596073 13 H -0.026771 0.001871 -0.000251 0.002056 0.000727 0.006177 14 H -0.000782 -0.011596 0.000058 0.004231 0.000001 0.000062 15 O -0.064055 -0.032358 0.000203 -0.007844 -0.000077 -0.000018 16 H 0.013524 0.013513 0.000010 0.001526 0.000003 0.000000 17 H -0.007556 -0.003053 -0.000024 -0.000840 0.000000 0.000000 13 14 15 16 17 1 C 0.000292 0.001529 0.252855 0.397143 0.461378 2 O 0.000163 0.000137 0.009113 -0.062484 -0.050274 3 C -0.005736 -0.005127 0.234149 -0.022900 0.025548 4 C 0.018145 0.017514 0.454088 0.011443 -0.009210 5 C -0.005517 0.359306 -0.809432 0.061427 -0.030369 6 C 0.352876 -0.013832 0.056887 -0.012026 0.006402 7 C -0.026771 -0.000782 -0.064055 0.013524 -0.007556 8 C 0.001871 -0.011596 -0.032358 0.013513 -0.003053 9 H -0.000251 0.000058 0.000203 0.000010 -0.000024 10 C 0.002056 0.004231 -0.007844 0.001526 -0.000840 11 O 0.000727 0.000001 -0.000077 0.000003 0.000000 12 H 0.006177 0.000062 -0.000018 0.000000 0.000000 13 H 0.523294 -0.003624 -0.000338 0.000000 -0.000001 14 H -0.003624 0.511483 0.000007 -0.000016 -0.000009 15 O -0.000338 0.000007 8.372930 -0.066702 -0.045522 16 H 0.000000 -0.000016 -0.066702 0.562279 -0.052573 17 H -0.000001 -0.000009 -0.045522 -0.052573 0.546508 Mulliken charges: 1 1 C 0.095991 2 O -0.351369 3 C 0.284264 4 C 0.544873 5 C -0.438523 6 C -0.670891 7 C 0.513032 8 C -0.177934 9 H 0.174586 10 C 0.052461 11 O -0.380855 12 H 0.115527 13 H 0.136638 14 H 0.140657 15 O -0.353886 16 H 0.155833 17 H 0.159595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411419 2 O -0.351369 3 C 0.284264 4 C 0.544873 5 C -0.297866 6 C -0.534253 7 C 0.513032 8 C -0.003348 10 C 0.167988 11 O -0.380855 15 O -0.353886 Electronic spatial extent (au): = 1751.4050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1863 Y= 2.1561 Z= 0.3608 Tot= 3.8641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7846 YY= -61.4962 ZZ= -63.9018 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3904 YY= 1.8980 ZZ= -0.5076 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8867 YYY= 9.2470 ZZZ= 0.1314 XYY= 2.9837 XXY= 14.0965 XXZ= 1.7678 XZZ= 5.8963 YZZ= -5.8236 YYZ= 0.1287 XYZ= -0.7089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.9932 YYYY= -475.1930 ZZZZ= -74.1521 XXXY= -164.4067 XXXZ= 1.2950 YYYX= 7.9033 YYYZ= 0.1357 ZZZX= 0.9817 ZZZY= -0.4824 XXYY= -384.7213 XXZZ= -280.0677 YYZZ= -103.8222 XXYZ= 1.1852 YYXZ= 0.1804 ZZXY= 0.8738 N-N= 5.759725499814D+02 E-N=-2.400134986099D+03 KE= 5.322494824364D+02 B after Tr= 0.006300 -0.014387 0.004055 Rot= 0.999999 0.001109 0.000046 -0.000165 Ang= 0.13 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 H,8,B8,3,A7,4,D6,0 C,7,B9,8,A8,3,D7,0 O,10,B10,7,A9,8,D8,0 H,10,B11,7,A10,8,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 O,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.42105826 B2=1.36646594 B3=1.39395586 B4=1.37242712 B5=1.39845837 B6=1.38790259 B7=1.36497087 B8=1.08183988 B9=1.47625005 B10=1.20377943 B11=1.10735741 B12=1.08393883 B13=1.08084165 B14=1.42714839 B15=1.09405259 B16=1.08758585 A1=105.72648044 A2=109.10138755 A3=122.39262537 A4=116.25296845 A5=121.44002047 A6=122.03484867 A7=123.22023453 A8=119.34848675 A9=124.33749108 A10=114.93179105 A11=119.07596473 A12=122.36079257 A13=107.23368799 A14=109.580373 A15=109.56157977 D1=10.40514084 D2=178.24751523 D3=0.18567819 D4=-0.14365324 D5=-0.00089588 D6=179.54859462 D7=-179.84586779 D8=0.25059731 D9=-179.6936477 D10=-179.92152918 D11=179.76947041 D12=-16.36211627 D13=101.92704956 D14=-134.89941687 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C8H6O3\ZDANOVSKAIA\22-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Piperona ldehyde\\0,1\C,0.0113959329,-0.0022642643,0.0090859902\O,-0.0041573108 ,0.0164883622,1.4299353886\C,1.3070244835,0.0208614821,1.8146591225\C, 2.109634992,0.2436040649,0.6969314952\C,3.4764457463,0.3358492553,0.77 98495164\C,4.0300479312,0.1895556113,2.0557055463\C,3.232677968,-0.033 0863757,3.1696648265\C,1.8321972921,-0.1200510367,3.0666505955\H,1.227 1399606,-0.2863304444,3.9479191769\C,3.871341981,-0.1794014628,4.49254 59226\O,3.2721124164,-0.3768709872,5.5177359751\H,4.9753362615,-0.0932 005607,4.4900032039\H,5.1051571881,0.2482234009,2.1806917642\H,4.08288 97098,0.5132613029,-0.0970594623\O,1.3240224114,0.375599186,-0.4044154 672\H,-0.1981470547,-1.0154643939,-0.3465378372\H,-0.7075651635,0.7190 731142,-0.3725032099\\Version=EM64L-G09RevD.01\State=1-A\HF=-534.06004 1\RMSD=6.348e-09\RMSF=1.058e-05\Dipole=0.0054929,0.072708,-1.5184985\Q uadrupole=7.8657098,-0.5630691,-7.3026407,1.0000606,1.8440545,1.709838 9\PG=C01 [X(C8H6O3)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 2 hours 15 minutes 51.3 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:16:10 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" --------------- Piperonaldehyde --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0115956447,-0.007494786,0.0089615513 O,0,-0.003957599,0.0112578405,1.4298109497 C,0,1.3072241953,0.0156309604,1.8145346836 C,0,2.1098347038,0.2383735432,0.6968070563 C,0,3.4766454581,0.3306187336,0.7797250775 C,0,4.030247643,0.1843250895,2.0555811074 C,0,3.2328776798,-0.0383168974,3.1695403876 C,0,1.8323970039,-0.1252815584,3.0665261566 H,0,1.2273396725,-0.2915609662,3.947794738 C,0,3.8715416928,-0.1846319845,4.4924214837 O,0,3.2723121282,-0.3821015089,5.5176115362 H,0,4.9755359733,-0.0984310824,4.489878765 H,0,5.1053568999,0.2429928792,2.1805673253 H,0,4.0830894216,0.5080307812,-0.0971839012 O,0,1.3242221232,0.3703686642,-0.4045399061 H,0,-0.1979473429,-1.0206949156,-0.3466622761 H,0,-0.7073654517,0.7138425925,-0.3726276488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4271 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3665 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.365 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3724 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3593 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3985 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0808 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3879 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.407 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4763 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2038 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1074 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 107.2337 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.5804 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.5616 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.0977 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.3143 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.936 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.7265 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.1014 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.8362 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.0348 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.3926 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 109.4162 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 128.1727 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.253 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.3862 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 122.3608 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.44 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.4838 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 119.076 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.5351 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.1164 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.3485 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 116.3438 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 123.2202 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4356 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 124.3375 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 114.9318 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 120.7307 calculate D2E/DX2 analytically ! ! A29 A(1,15,4) 105.7308 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -16.3621 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 101.927 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -134.8994 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,4) 16.194 calculate D2E/DX2 analytically ! ! D5 D(16,1,15,4) -102.4078 calculate D2E/DX2 analytically ! ! D6 D(17,1,15,4) 134.8913 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 10.4051 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -171.5012 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 178.2475 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) -0.3085 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -0.0009 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) -178.5569 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) -178.0958 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) 1.6736 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) -0.2209 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) 179.5486 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1857 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) -179.7284 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 178.4533 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,14) -1.4607 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,1) -9.8823 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,1) 171.6687 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.1437 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.6972 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 179.7695 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) -0.3897 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.08 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -179.9746 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) -179.9215 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,10) 0.1839 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.2598 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -179.5165 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) -179.8459 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.3778 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) -179.8525 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) 0.2033 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 0.2506 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) -179.6936 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 0.011596 -0.007495 0.008962 2 8 0 -0.003958 0.011258 1.429811 3 6 0 1.307224 0.015631 1.814535 4 6 0 2.109835 0.238374 0.696807 5 6 0 3.476645 0.330619 0.779725 6 6 0 4.030248 0.184325 2.055581 7 6 0 3.232878 -0.038317 3.169540 8 6 0 1.832397 -0.125282 3.066526 9 1 0 1.227340 -0.291561 3.947795 10 6 0 3.871542 -0.184632 4.492421 11 8 0 3.272312 -0.382102 5.517612 12 1 0 4.975536 -0.098431 4.489879 13 1 0 5.105357 0.242993 2.180567 14 1 0 4.083089 0.508031 -0.097184 15 8 0 1.324222 0.370369 -0.404540 16 1 0 -0.197947 -1.020695 -0.346662 17 1 0 -0.707365 0.713843 -0.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421058 0.000000 3 C 2.222450 1.366466 0.000000 4 C 2.221754 2.248776 1.393956 0.000000 5 C 3.565805 3.555165 2.424136 1.372427 0.000000 6 C 4.513869 4.086117 2.738872 2.353120 1.398458 7 C 4.512966 3.675081 2.355227 2.729871 2.430381 8 C 3.560603 2.463672 1.364971 2.413459 2.853219 9 H 4.131965 2.819226 2.156745 3.410066 3.934863 10 C 5.918781 4.943425 3.713072 4.205857 3.769024 11 O 6.412318 5.253455 4.211002 4.997649 4.795549 12 H 6.687869 5.845631 4.541694 4.765824 4.024425 13 H 5.543015 5.169374 3.822497 3.342861 2.150055 14 H 4.105374 4.391179 3.406252 2.144031 1.080842 15 O 1.427148 2.293003 2.247314 1.359255 2.457029 16 H 1.094053 2.063593 2.830245 2.828416 4.073994 17 H 1.087586 2.058444 3.054464 3.050636 4.356687 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 C 2.438937 1.406954 0.000000 9 H 3.415148 2.166101 1.081840 0.000000 10 C 2.469718 1.476250 2.488938 2.701825 0.000000 11 O 3.589005 2.373432 2.854318 2.579619 1.203779 12 H 2.626657 2.187182 3.450504 3.792114 1.107357 13 H 1.083939 2.136207 3.410691 4.295097 2.655152 14 H 2.177608 3.419480 3.933925 5.015626 4.646398 15 O 3.661882 4.072351 3.542910 4.403448 5.547711 16 H 5.010038 5.009921 4.071108 4.583169 6.377811 17 H 5.349913 5.351468 4.356868 4.839418 6.741094 11 12 13 14 15 11 O 0.000000 12 H 2.009397 0.000000 13 H 3.858323 2.338021 0.000000 14 H 5.742441 4.712261 2.510663 0.000000 15 O 6.279581 6.124312 4.582138 2.779347 0.000000 16 H 6.843991 7.141963 6.009063 4.552639 2.062864 17 H 7.192624 7.523239 6.366180 4.802779 2.060665 16 17 16 H 0.000000 17 H 1.807983 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888618 -0.683082 0.130106 2 8 0 1.727292 -1.472148 -0.089214 3 6 0 0.673401 -0.604316 -0.030807 4 6 0 1.158516 0.702474 -0.022106 5 6 0 0.328011 1.794928 -0.003032 6 6 0 -1.044705 1.528228 0.011418 7 6 0 -1.529652 0.227828 0.003613 8 6 0 -0.663302 -0.880486 -0.020845 9 1 0 -1.060770 -1.886574 -0.034445 10 6 0 -2.988949 0.005282 0.019055 11 8 0 -3.510416 -1.079684 0.016528 12 1 0 -3.601674 0.927575 0.032690 13 1 0 -1.748159 2.352645 0.031729 14 1 0 0.721846 2.801460 -0.000898 15 8 0 2.516832 0.680530 -0.067606 16 1 0 3.232088 -0.814672 1.160477 17 1 0 3.655369 -0.955155 -0.591636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8930178 0.7578027 0.6035807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9725499814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.95D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.55D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/124507/Gau-15324.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -534.060040968 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 332 NOA= 39 NOB= 39 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16034264D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.12D-14 1.85D-09 XBig12= 1.04D+02 6.66D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.12D-14 1.85D-09 XBig12= 1.64D+01 4.72D-01. 51 vectors produced by pass 2 Test12= 2.12D-14 1.85D-09 XBig12= 3.53D-01 9.51D-02. 51 vectors produced by pass 3 Test12= 2.12D-14 1.85D-09 XBig12= 3.73D-03 6.48D-03. 51 vectors produced by pass 4 Test12= 2.12D-14 1.85D-09 XBig12= 2.27D-05 3.98D-04. 51 vectors produced by pass 5 Test12= 2.12D-14 1.85D-09 XBig12= 1.17D-07 4.07D-05. 46 vectors produced by pass 6 Test12= 2.12D-14 1.85D-09 XBig12= 5.37D-10 2.66D-06. 18 vectors produced by pass 7 Test12= 2.12D-14 1.85D-09 XBig12= 3.18D-12 1.50D-07. 12 vectors produced by pass 8 Test12= 2.12D-14 1.85D-09 XBig12= 3.72D-13 1.16D-07. 10 vectors produced by pass 9 Test12= 2.12D-14 1.85D-09 XBig12= 2.77D-14 2.53D-08. 9 vectors produced by pass 10 Test12= 2.12D-14 1.85D-09 XBig12= 1.58D-15 4.96D-09. 9 vectors produced by pass 11 Test12= 2.12D-14 1.85D-09 XBig12= 1.20D-15 4.70D-09. 9 vectors produced by pass 12 Test12= 2.12D-14 1.85D-09 XBig12= 3.01D-15 7.53D-09. 9 vectors produced by pass 13 Test12= 2.12D-14 1.85D-09 XBig12= 4.36D-15 9.70D-09. 9 vectors produced by pass 14 Test12= 2.12D-14 1.85D-09 XBig12= 8.28D-15 1.23D-08. 7 vectors produced by pass 15 Test12= 2.12D-14 1.85D-09 XBig12= 1.55D-15 5.19D-09. 7 vectors produced by pass 16 Test12= 2.12D-14 1.85D-09 XBig12= 2.63D-15 4.96D-09. 7 vectors produced by pass 17 Test12= 2.12D-14 1.85D-09 XBig12= 1.60D-15 5.61D-09. 5 vectors produced by pass 18 Test12= 2.12D-14 1.85D-09 XBig12= 1.05D-15 4.95D-09. 5 vectors produced by pass 19 Test12= 2.12D-14 1.85D-09 XBig12= 1.18D-15 4.20D-09. 5 vectors produced by pass 20 Test12= 2.12D-14 1.85D-09 XBig12= 1.68D-15 5.28D-09. 5 vectors produced by pass 21 Test12= 2.12D-14 1.85D-09 XBig12= 1.14D-15 4.59D-09. 4 vectors produced by pass 22 Test12= 2.12D-14 1.85D-09 XBig12= 6.83D-16 2.77D-09. 4 vectors produced by pass 23 Test12= 2.12D-14 1.85D-09 XBig12= 1.31D-15 3.79D-09. 4 vectors produced by pass 24 Test12= 2.12D-14 1.85D-09 XBig12= 1.14D-15 3.75D-09. 4 vectors produced by pass 25 Test12= 2.12D-14 1.85D-09 XBig12= 1.85D-15 4.61D-09. 2 vectors produced by pass 26 Test12= 2.12D-14 1.85D-09 XBig12= 6.87D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 54 vectors. Isotropic polarizability for W= 0.000000 100.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68922 -19.68458 -19.62342 -10.67512 -10.63032 Alpha occ. eigenvalues -- -10.62772 -10.62169 -10.56842 -10.56640 -10.56411 Alpha occ. eigenvalues -- -10.56177 -1.27885 -1.18097 -1.17637 -0.99198 Alpha occ. eigenvalues -- -0.89085 -0.87507 -0.80048 -0.74657 -0.73273 Alpha occ. eigenvalues -- -0.68131 -0.62926 -0.62649 -0.61582 -0.58197 Alpha occ. eigenvalues -- -0.54194 -0.53400 -0.52481 -0.49823 -0.49636 Alpha occ. eigenvalues -- -0.49056 -0.47739 -0.46932 -0.46267 -0.43270 Alpha occ. eigenvalues -- -0.39954 -0.33640 -0.32331 -0.28561 Alpha virt. eigenvalues -- -0.03214 0.00652 0.00917 0.01571 0.02704 Alpha virt. eigenvalues -- 0.03286 0.03455 0.04076 0.04862 0.05375 Alpha virt. eigenvalues -- 0.06295 0.07396 0.08182 0.08599 0.09139 Alpha virt. eigenvalues -- 0.10565 0.10821 0.11929 0.12514 0.12567 Alpha virt. eigenvalues -- 0.13966 0.14060 0.15131 0.15563 0.15843 Alpha virt. eigenvalues -- 0.16511 0.16728 0.17438 0.18503 0.19833 Alpha virt. eigenvalues -- 0.20520 0.21588 0.22002 0.22197 0.22340 Alpha virt. eigenvalues -- 0.22720 0.22815 0.23586 0.23689 0.24894 Alpha virt. eigenvalues -- 0.25123 0.25851 0.27238 0.28168 0.29046 Alpha virt. eigenvalues -- 0.29802 0.30703 0.30886 0.31715 0.31899 Alpha virt. eigenvalues -- 0.32534 0.33340 0.33644 0.35050 0.35790 Alpha virt. eigenvalues -- 0.36600 0.38489 0.39579 0.41270 0.43551 Alpha virt. eigenvalues -- 0.44366 0.47030 0.47195 0.49077 0.50161 Alpha virt. eigenvalues -- 0.51615 0.52109 0.52861 0.54074 0.54654 Alpha virt. eigenvalues -- 0.55910 0.57099 0.58755 0.60661 0.61698 Alpha virt. eigenvalues -- 0.62187 0.62880 0.63856 0.65462 0.66012 Alpha virt. eigenvalues -- 0.66853 0.68111 0.68811 0.70169 0.70702 Alpha virt. eigenvalues -- 0.71679 0.72019 0.73083 0.74899 0.76352 Alpha virt. eigenvalues -- 0.77893 0.79036 0.79509 0.81451 0.81774 Alpha virt. eigenvalues -- 0.82561 0.83080 0.83824 0.85350 0.87138 Alpha virt. eigenvalues -- 0.87542 0.90085 0.91494 0.91625 0.93741 Alpha virt. eigenvalues -- 0.95902 0.96088 0.97239 0.99198 1.00299 Alpha virt. eigenvalues -- 1.02312 1.04173 1.07552 1.08879 1.09179 Alpha virt. eigenvalues -- 1.11591 1.13345 1.14408 1.15727 1.18284 Alpha virt. eigenvalues -- 1.19128 1.19620 1.20872 1.23127 1.23419 Alpha virt. eigenvalues -- 1.24623 1.25135 1.26306 1.27163 1.29739 Alpha virt. eigenvalues -- 1.31118 1.34574 1.35427 1.36012 1.38294 Alpha virt. eigenvalues -- 1.38758 1.40638 1.44007 1.46342 1.48709 Alpha virt. eigenvalues -- 1.50886 1.51793 1.53516 1.58579 1.60718 Alpha virt. eigenvalues -- 1.61014 1.61912 1.65069 1.66759 1.68185 Alpha virt. eigenvalues -- 1.74087 1.75254 1.76767 1.78040 1.78744 Alpha virt. eigenvalues -- 1.80652 1.84117 1.84565 1.87843 1.89489 Alpha virt. eigenvalues -- 1.92582 1.98502 1.99853 2.01355 2.03747 Alpha virt. eigenvalues -- 2.07408 2.11550 2.12465 2.18314 2.21611 Alpha virt. eigenvalues -- 2.22822 2.24621 2.27065 2.28093 2.38069 Alpha virt. eigenvalues -- 2.39651 2.43955 2.46013 2.49727 2.54267 Alpha virt. eigenvalues -- 2.54756 2.58009 2.61350 2.63796 2.65700 Alpha virt. eigenvalues -- 2.69480 2.69606 2.72916 2.74470 2.76225 Alpha virt. eigenvalues -- 2.76774 2.79031 2.88162 2.90321 2.91896 Alpha virt. eigenvalues -- 2.96007 2.97211 2.97926 2.98602 3.07881 Alpha virt. eigenvalues -- 3.11176 3.14354 3.14907 3.16967 3.18322 Alpha virt. eigenvalues -- 3.20899 3.25123 3.26019 3.28205 3.31433 Alpha virt. eigenvalues -- 3.32342 3.33293 3.34188 3.35265 3.35961 Alpha virt. eigenvalues -- 3.38163 3.39043 3.41991 3.43402 3.43864 Alpha virt. eigenvalues -- 3.46303 3.47668 3.49944 3.52216 3.57119 Alpha virt. eigenvalues -- 3.57904 3.59512 3.59796 3.60891 3.61938 Alpha virt. eigenvalues -- 3.62797 3.66040 3.67749 3.69262 3.70097 Alpha virt. eigenvalues -- 3.74144 3.76541 3.80442 3.81080 3.86160 Alpha virt. eigenvalues -- 3.89387 3.94019 3.95210 3.98629 4.01317 Alpha virt. eigenvalues -- 4.04154 4.07231 4.08586 4.12438 4.17064 Alpha virt. eigenvalues -- 4.18359 4.20196 4.42431 4.49111 4.65670 Alpha virt. eigenvalues -- 4.77189 4.88308 5.13516 5.15373 5.17621 Alpha virt. eigenvalues -- 5.28290 5.36723 5.52837 5.66454 5.79748 Alpha virt. eigenvalues -- 6.04241 6.14859 6.80790 6.87688 6.94883 Alpha virt. eigenvalues -- 6.96192 6.99728 7.01182 7.05083 7.08607 Alpha virt. eigenvalues -- 7.09970 7.20676 7.24027 7.29468 7.32101 Alpha virt. eigenvalues -- 7.41628 7.49355 23.77992 24.02499 24.06916 Alpha virt. eigenvalues -- 24.14063 24.16902 24.21509 24.25356 24.30549 Alpha virt. eigenvalues -- 50.10846 50.11970 50.15702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075226 0.200207 0.082046 -0.004400 -0.507058 0.202171 2 O 0.200207 8.346549 0.243607 0.044653 -0.054990 0.011849 3 C 0.082046 0.243607 8.191347 -0.033707 -2.957074 0.848192 4 C -0.004400 0.044653 -0.033707 9.852797 -3.145834 1.725007 5 C -0.507058 -0.054990 -2.957074 -3.145834 12.568017 -2.585370 6 C 0.202171 0.011849 0.848192 1.725007 -2.585370 9.242368 7 C -0.114486 -0.051686 -0.692996 -1.957907 1.878374 -1.457115 8 C -0.118467 -0.286539 0.065418 -1.278486 1.155423 -1.442305 9 H 0.002006 -0.001639 -0.033637 -0.012290 -0.016726 0.019002 10 C -0.026481 0.002127 -0.208430 -0.253929 0.502352 -0.509338 11 O -0.000132 0.000531 -0.007955 0.008845 -0.000708 0.028732 12 H 0.000181 0.000046 -0.007009 0.018397 0.026701 0.197388 13 H 0.000292 0.000163 -0.005736 0.018145 -0.005517 0.352876 14 H 0.001529 0.000137 -0.005127 0.017514 0.359306 -0.013832 15 O 0.252855 0.009113 0.234149 0.454088 -0.809432 0.056887 16 H 0.397143 -0.062484 -0.022900 0.011443 0.061427 -0.012026 17 H 0.461377 -0.050274 0.025548 -0.009210 -0.030369 0.006402 7 8 9 10 11 12 1 C -0.114486 -0.118467 0.002006 -0.026481 -0.000132 0.000181 2 O -0.051686 -0.286539 -0.001639 0.002127 0.000531 0.000046 3 C -0.692996 0.065418 -0.033637 -0.208430 -0.007955 -0.007009 4 C -1.957907 -1.278486 -0.012290 -0.253929 0.008845 0.018397 5 C 1.878374 1.155423 -0.016726 0.502352 -0.000708 0.026701 6 C -1.457115 -1.442305 0.019002 -0.509338 0.028732 0.197388 7 C 7.471992 1.262516 0.024948 -0.442886 -0.114733 -0.233414 8 C 1.262516 6.428605 0.380826 0.180752 -0.054965 -0.083222 9 H 0.024948 0.380826 0.468815 -0.007387 0.001475 0.000026 10 C -0.442886 0.180752 -0.007387 5.846267 0.442969 0.422394 11 O -0.114733 -0.054965 0.001475 0.442969 8.135452 -0.059310 12 H -0.233414 -0.083222 0.000026 0.422394 -0.059310 0.596073 13 H -0.026771 0.001871 -0.000251 0.002056 0.000727 0.006177 14 H -0.000782 -0.011596 0.000058 0.004231 0.000001 0.000062 15 O -0.064055 -0.032358 0.000203 -0.007844 -0.000077 -0.000018 16 H 0.013524 0.013513 0.000010 0.001526 0.000003 0.000000 17 H -0.007556 -0.003053 -0.000024 -0.000840 0.000000 0.000000 13 14 15 16 17 1 C 0.000292 0.001529 0.252855 0.397143 0.461377 2 O 0.000163 0.000137 0.009113 -0.062484 -0.050274 3 C -0.005736 -0.005127 0.234149 -0.022900 0.025548 4 C 0.018145 0.017514 0.454088 0.011443 -0.009210 5 C -0.005517 0.359306 -0.809432 0.061427 -0.030369 6 C 0.352876 -0.013832 0.056887 -0.012026 0.006402 7 C -0.026771 -0.000782 -0.064055 0.013524 -0.007556 8 C 0.001871 -0.011596 -0.032358 0.013513 -0.003053 9 H -0.000251 0.000058 0.000203 0.000010 -0.000024 10 C 0.002056 0.004231 -0.007844 0.001526 -0.000840 11 O 0.000727 0.000001 -0.000077 0.000003 0.000000 12 H 0.006177 0.000062 -0.000018 0.000000 0.000000 13 H 0.523294 -0.003624 -0.000338 0.000000 -0.000001 14 H -0.003624 0.511483 0.000007 -0.000016 -0.000009 15 O -0.000338 0.000007 8.372930 -0.066702 -0.045522 16 H 0.000000 -0.000016 -0.066702 0.562279 -0.052573 17 H -0.000001 -0.000009 -0.045522 -0.052573 0.546508 Mulliken charges: 1 1 C 0.095991 2 O -0.351369 3 C 0.284264 4 C 0.544873 5 C -0.438522 6 C -0.670891 7 C 0.513032 8 C -0.177934 9 H 0.174586 10 C 0.052461 11 O -0.380855 12 H 0.115527 13 H 0.136638 14 H 0.140657 15 O -0.353885 16 H 0.155833 17 H 0.159595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411419 2 O -0.351369 3 C 0.284264 4 C 0.544873 5 C -0.297865 6 C -0.534253 7 C 0.513032 8 C -0.003348 10 C 0.167988 11 O -0.380855 15 O -0.353885 APT charges: 1 1 C 0.843083 2 O -0.785018 3 C 0.353036 4 C 0.571890 5 C -0.136204 6 C 0.015344 7 C -0.381068 8 C -0.006518 9 H 0.109156 10 C 1.023398 11 O -0.777793 12 H -0.044460 13 H 0.062320 14 H 0.076684 15 O -0.873834 16 H -0.042157 17 H -0.007860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.793067 2 O -0.785018 3 C 0.353036 4 C 0.571890 5 C -0.059520 6 C 0.077664 7 C -0.381068 8 C 0.102638 10 C 0.978939 11 O -0.777793 15 O -0.873834 Electronic spatial extent (au): = 1751.4050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1863 Y= 2.1561 Z= 0.3608 Tot= 3.8641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7846 YY= -61.4962 ZZ= -63.9018 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3904 YY= 1.8980 ZZ= -0.5076 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8867 YYY= 9.2470 ZZZ= 0.1314 XYY= 2.9837 XXY= 14.0965 XXZ= 1.7678 XZZ= 5.8963 YZZ= -5.8236 YYZ= 0.1287 XYZ= -0.7089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.9933 YYYY= -475.1930 ZZZZ= -74.1521 XXXY= -164.4068 XXXZ= 1.2950 YYYX= 7.9033 YYYZ= 0.1357 ZZZX= 0.9817 ZZZY= -0.4824 XXYY= -384.7213 XXZZ= -280.0677 YYZZ= -103.8222 XXYZ= 1.1852 YYXZ= 0.1804 ZZXY= 0.8738 N-N= 5.759725499814D+02 E-N=-2.400134987725D+03 KE= 5.322494832732D+02 Exact polarizability: 143.572 0.616 101.983 0.827 -0.043 56.981 Approx polarizability: 167.716 6.951 143.342 0.045 0.319 77.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.3704 -9.1416 -0.0009 -0.0006 -0.0005 7.3225 Low frequencies --- 96.6781 118.2146 187.5327 Diagonal vibrational polarizability: 33.1752275 5.7068649 35.0618813 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 -- 96.6088 118.1371 187.5301 Red. masses -- 5.4102 2.7028 8.2272 Frc consts -- 0.0298 0.0222 0.1705 IR Inten -- 0.5694 16.9580 7.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.23 -0.06 0.03 0.21 -0.14 -0.15 -0.01 2 8 -0.01 -0.01 0.18 0.01 0.01 -0.08 -0.21 -0.03 0.00 3 6 0.00 0.00 0.16 0.00 0.00 -0.02 -0.10 0.08 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.06 0.10 0.00 6 6 0.00 0.00 0.09 0.01 0.00 0.09 0.02 0.20 0.00 7 6 0.00 0.00 0.18 0.01 0.00 0.09 -0.03 0.21 0.01 8 6 0.00 0.00 0.24 0.00 0.00 0.04 -0.09 0.18 0.02 9 1 0.00 0.00 0.30 0.00 0.00 0.04 -0.17 0.21 0.03 10 6 -0.01 0.00 -0.01 0.01 0.00 0.08 0.03 -0.10 -0.01 11 8 -0.01 0.01 -0.33 0.00 0.00 -0.12 0.43 -0.29 -0.01 12 1 0.00 0.00 0.12 0.01 0.00 0.25 -0.27 -0.31 -0.03 13 1 0.00 0.00 0.05 0.01 0.00 0.14 0.08 0.25 -0.02 14 1 0.00 0.00 -0.12 0.01 0.00 -0.04 0.12 0.08 -0.01 15 8 -0.01 0.00 -0.15 0.01 -0.02 -0.18 0.00 -0.10 0.00 16 1 0.40 0.04 -0.34 -0.47 0.22 0.38 -0.14 -0.19 -0.02 17 1 -0.18 -0.01 -0.47 0.21 -0.12 0.56 -0.17 -0.22 -0.02 4 5 6 A A A Frequencies -- 205.5165 233.6022 366.3971 Red. masses -- 3.0998 5.6811 4.7757 Frc consts -- 0.0771 0.1827 0.3777 IR Inten -- 4.1714 0.1912 1.8003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 0.04 0.01 -0.01 0.02 -0.04 2 8 0.00 0.00 -0.03 -0.01 -0.03 0.36 0.01 0.01 -0.07 3 6 0.00 -0.01 0.09 -0.01 -0.01 -0.07 0.00 -0.02 0.26 4 6 0.00 0.00 0.07 -0.01 -0.01 -0.09 -0.01 -0.02 0.31 5 6 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.12 6 6 0.00 0.00 0.06 0.00 0.01 0.16 0.00 0.00 -0.22 7 6 0.00 0.00 -0.01 0.00 0.01 -0.16 0.01 0.00 -0.21 8 6 0.00 0.00 0.08 -0.01 0.01 -0.33 -0.01 -0.01 -0.05 9 1 0.00 0.00 0.05 -0.02 0.02 -0.43 -0.03 0.00 -0.20 10 6 0.00 0.00 -0.28 0.00 0.00 0.04 0.02 0.01 0.14 11 8 0.00 0.00 0.11 0.02 -0.01 0.04 0.02 0.01 -0.03 12 1 -0.01 0.01 -0.86 -0.01 -0.01 0.26 0.02 0.01 0.67 13 1 0.00 0.00 0.01 0.01 0.01 0.42 -0.01 0.00 -0.40 14 1 0.01 0.00 0.19 0.02 -0.01 0.31 0.02 -0.01 0.01 15 8 0.00 -0.01 -0.18 -0.01 -0.01 -0.19 -0.03 -0.01 -0.15 16 1 -0.11 0.12 0.04 0.19 0.21 -0.02 -0.09 0.09 0.00 17 1 0.05 -0.05 0.09 -0.09 -0.10 -0.06 0.04 -0.01 0.03 7 8 9 A A A Frequencies -- 381.0297 433.7159 466.4983 Red. masses -- 8.3090 2.7743 5.1431 Frc consts -- 0.7107 0.3075 0.6594 IR Inten -- 1.7489 6.7276 8.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 -0.01 0.00 0.00 0.01 0.17 0.09 0.02 2 8 0.10 -0.08 -0.01 0.00 -0.01 0.02 0.22 -0.07 -0.03 3 6 -0.07 -0.26 -0.04 0.00 0.00 -0.17 0.04 -0.15 0.00 4 6 -0.25 -0.18 -0.03 0.00 0.00 -0.14 0.01 -0.16 0.01 5 6 -0.04 -0.07 -0.02 0.00 0.00 0.21 0.06 -0.12 0.00 6 6 0.00 0.04 0.02 0.00 0.00 -0.13 -0.01 0.17 0.00 7 6 0.12 0.03 0.03 0.00 0.00 -0.12 -0.15 0.20 0.01 8 6 -0.08 -0.16 0.01 0.00 0.00 0.18 -0.10 0.16 0.00 9 1 -0.32 -0.06 0.04 0.01 -0.01 0.60 -0.29 0.24 -0.01 10 6 0.22 0.18 -0.02 0.00 0.00 0.04 -0.22 -0.02 0.00 11 8 0.31 0.15 0.00 0.00 0.00 -0.01 -0.08 -0.10 0.00 12 1 0.20 0.17 -0.09 0.00 0.00 0.25 -0.37 -0.12 0.00 13 1 -0.05 -0.01 0.03 0.00 0.00 -0.19 0.18 0.33 -0.02 14 1 0.18 -0.16 -0.01 0.01 -0.01 0.62 0.25 -0.20 -0.02 15 8 -0.31 0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.01 0.21 -0.02 0.01 0.01 0.01 0.15 0.12 0.03 17 1 0.00 0.36 -0.03 0.00 0.00 0.00 0.22 0.17 0.04 10 11 12 A A A Frequencies -- 601.5549 604.0070 639.3105 Red. masses -- 4.1571 5.5993 8.4610 Frc consts -- 0.8863 1.2036 2.0375 IR Inten -- 5.4116 6.9968 31.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 -0.10 0.14 -0.02 -0.06 -0.07 -0.01 2 8 0.02 -0.05 0.07 -0.09 0.08 0.04 0.05 -0.19 0.00 3 6 0.05 0.01 -0.20 -0.12 -0.01 -0.10 0.14 -0.05 0.01 4 6 0.00 0.02 0.13 0.00 -0.04 0.06 -0.15 0.04 0.00 5 6 -0.12 -0.01 0.12 0.31 0.06 0.06 -0.03 0.25 -0.01 6 6 -0.13 0.02 -0.19 0.32 -0.02 -0.10 -0.05 0.30 0.02 7 6 -0.01 0.00 0.32 0.06 -0.01 0.17 0.24 0.09 -0.03 8 6 0.04 0.05 -0.11 -0.09 -0.11 -0.06 0.21 0.11 0.01 9 1 0.05 0.05 -0.26 -0.11 -0.10 -0.13 0.05 0.17 0.03 10 6 0.02 0.03 0.04 -0.02 -0.11 0.02 0.24 -0.27 -0.01 11 8 0.04 0.03 -0.02 -0.13 -0.09 -0.01 -0.27 -0.05 0.00 12 1 0.02 0.04 -0.29 -0.01 -0.11 -0.15 0.43 -0.13 0.02 13 1 -0.16 0.00 -0.71 0.37 0.03 -0.36 -0.19 0.18 0.08 14 1 -0.17 0.01 -0.02 0.44 0.01 0.00 0.18 0.17 0.00 15 8 0.03 -0.04 -0.06 -0.08 0.08 -0.01 -0.20 -0.09 0.00 16 1 0.04 -0.01 0.01 -0.07 0.14 -0.03 -0.05 -0.03 0.00 17 1 0.04 -0.05 0.01 -0.12 0.13 -0.04 0.00 0.08 0.00 13 14 15 A A A Frequencies -- 746.3038 757.9945 805.3854 Red. masses -- 7.4998 4.1440 6.1187 Frc consts -- 2.4611 1.4028 2.3384 IR Inten -- 3.0047 0.3694 27.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.09 0.06 0.00 -0.03 0.00 0.06 0.03 0.02 2 8 0.19 0.26 -0.01 0.01 0.02 -0.05 -0.08 0.33 0.00 3 6 -0.11 0.02 -0.02 0.00 -0.01 0.32 -0.09 0.04 -0.02 4 6 -0.13 0.08 0.00 -0.01 0.00 -0.33 0.01 -0.16 0.00 5 6 0.02 0.30 0.00 -0.01 0.00 0.09 -0.07 -0.31 0.00 6 6 0.02 0.03 -0.01 -0.01 0.01 -0.15 -0.10 0.10 0.01 7 6 -0.02 -0.02 0.01 0.01 0.00 0.14 0.09 0.05 -0.01 8 6 -0.13 -0.20 0.00 0.00 0.00 -0.09 -0.09 0.07 0.00 9 1 -0.20 -0.18 0.04 -0.02 0.02 -0.54 -0.31 0.16 0.06 10 6 -0.07 0.03 0.00 0.01 -0.01 0.03 0.28 -0.15 -0.01 11 8 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.08 0.02 0.00 12 1 -0.13 -0.01 -0.02 0.02 0.00 -0.11 0.45 -0.03 0.00 13 1 -0.14 -0.09 0.04 -0.01 0.01 -0.03 0.01 0.19 -0.02 14 1 -0.05 0.34 0.05 0.01 -0.01 0.64 0.12 -0.39 -0.04 15 8 -0.09 -0.35 -0.02 0.00 0.01 0.05 0.07 -0.08 -0.01 16 1 0.44 -0.15 0.01 0.01 -0.03 0.00 0.12 -0.09 0.00 17 1 0.20 -0.04 -0.03 -0.01 -0.03 -0.01 -0.05 -0.17 -0.03 16 17 18 A A A Frequencies -- 833.5558 846.1958 916.3705 Red. masses -- 1.4205 5.6061 1.3877 Frc consts -- 0.5815 2.3651 0.6866 IR Inten -- 40.2224 6.5980 14.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.08 0.01 0.01 -0.01 -0.01 0.00 2 8 0.01 0.00 -0.01 0.02 0.12 0.01 0.01 0.00 -0.01 3 6 -0.01 -0.01 0.02 0.12 0.14 0.00 0.00 0.00 0.06 4 6 0.00 0.00 -0.10 -0.03 -0.05 -0.03 0.00 0.00 0.00 5 6 0.00 0.01 0.12 0.04 -0.16 0.02 0.00 0.00 0.03 6 6 0.00 0.01 0.10 0.09 -0.14 0.02 0.00 0.00 -0.02 7 6 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.03 8 6 -0.01 -0.01 0.00 0.25 0.24 0.00 0.00 0.00 -0.16 9 1 -0.03 -0.01 -0.05 0.66 0.09 -0.01 0.01 -0.02 0.94 10 6 0.00 0.00 -0.02 -0.10 0.06 0.00 0.00 0.00 0.03 11 8 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 12 1 0.01 0.00 0.15 -0.14 0.03 0.03 0.00 0.00 -0.19 13 1 -0.02 0.01 -0.67 0.24 -0.02 -0.14 0.00 0.00 0.10 14 1 -0.01 0.02 -0.70 0.06 -0.18 -0.11 0.00 0.00 -0.17 15 8 0.01 0.01 0.02 -0.29 -0.18 0.01 0.00 0.01 0.00 16 1 0.01 -0.01 0.00 0.05 0.03 -0.02 -0.01 0.00 0.00 17 1 0.00 -0.01 0.00 -0.08 0.18 -0.06 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 951.7450 968.6078 1024.3709 Red. masses -- 1.3601 2.9962 8.0395 Frc consts -- 0.7259 1.6562 4.9704 IR Inten -- 1.3887 17.9080 41.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.02 -0.01 0.13 0.54 -0.01 2 8 0.00 0.00 0.00 -0.04 0.09 0.01 -0.28 -0.13 -0.04 3 6 0.00 0.00 0.02 0.06 -0.05 0.00 0.03 -0.05 0.04 4 6 0.00 0.00 0.02 -0.03 -0.04 0.00 -0.02 -0.02 -0.04 5 6 0.00 0.00 -0.12 0.03 -0.04 -0.01 0.02 0.06 0.01 6 6 0.00 0.00 0.12 -0.12 0.20 0.01 -0.07 0.01 0.00 7 6 0.00 0.00 0.00 0.05 0.01 0.00 0.02 -0.03 0.00 8 6 0.00 0.00 -0.04 0.15 -0.21 0.00 0.05 0.02 -0.01 9 1 -0.01 0.00 0.20 0.47 -0.35 -0.01 0.23 -0.05 0.07 10 6 0.00 0.00 -0.03 -0.14 0.06 0.00 -0.03 0.01 0.00 11 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 12 1 0.01 0.00 0.13 -0.26 -0.02 0.00 -0.03 0.01 -0.01 13 1 0.00 0.01 -0.71 -0.11 0.22 -0.03 -0.20 -0.09 -0.01 14 1 -0.01 0.00 0.64 0.50 -0.22 0.02 0.02 0.06 -0.05 15 8 0.00 0.00 -0.01 0.04 0.02 0.00 0.16 -0.31 0.05 16 1 -0.01 0.01 0.00 -0.09 -0.07 -0.01 -0.04 0.08 -0.01 17 1 0.01 0.00 0.01 -0.13 -0.16 -0.01 0.15 0.54 0.01 22 23 24 A A A Frequencies -- 1039.7996 1096.8592 1128.6055 Red. masses -- 1.7886 3.7223 1.8782 Frc consts -- 1.1393 2.6386 1.4096 IR Inten -- 1.5988 115.1654 44.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.32 -0.09 0.14 -0.03 0.02 -0.03 2 8 0.00 0.00 0.00 -0.16 -0.08 -0.06 0.05 -0.06 0.01 3 6 0.00 0.00 0.00 -0.07 0.11 0.01 -0.05 0.10 0.00 4 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.11 0.05 0.00 5 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.07 0.00 6 6 0.00 0.00 0.04 0.01 0.03 0.00 0.01 0.09 0.00 7 6 0.00 0.00 -0.11 -0.04 -0.04 0.00 -0.07 0.02 0.00 8 6 0.00 0.00 0.03 -0.01 0.00 0.00 -0.05 -0.11 0.00 9 1 0.00 0.00 -0.14 0.53 -0.21 0.01 0.34 -0.27 -0.01 10 6 0.00 0.00 0.23 0.03 -0.01 0.00 0.06 -0.02 0.00 11 8 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.93 0.07 0.02 0.00 0.10 0.01 0.00 13 1 0.00 0.01 -0.21 0.04 0.06 0.00 0.46 0.48 0.01 14 1 0.00 0.00 0.04 0.37 -0.15 0.01 -0.40 0.07 0.00 15 8 0.00 0.00 0.00 -0.09 0.13 -0.05 -0.04 -0.05 0.01 16 1 0.00 0.00 0.00 0.47 -0.14 0.08 -0.06 0.12 0.00 17 1 0.00 0.00 0.00 0.20 0.05 -0.05 0.13 0.30 0.03 25 26 27 A A A Frequencies -- 1151.3810 1159.3373 1212.3303 Red. masses -- 1.6621 1.8170 1.5001 Frc consts -- 1.2982 1.4389 1.2990 IR Inten -- 7.7757 6.9797 4.2832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.13 -0.11 0.02 0.13 0.02 -0.04 -0.01 2 8 0.05 -0.02 0.04 0.07 -0.03 -0.04 -0.02 -0.01 0.02 3 6 -0.05 0.06 0.00 -0.04 0.02 0.00 0.01 0.07 0.01 4 6 0.03 0.00 0.00 0.09 0.04 0.00 0.07 0.05 -0.01 5 6 0.07 0.02 0.00 0.07 0.00 0.00 -0.01 -0.07 0.00 6 6 -0.08 -0.01 0.00 -0.08 -0.01 0.00 -0.01 0.01 0.00 7 6 -0.09 -0.03 0.00 -0.06 -0.01 0.00 0.12 0.02 0.00 8 6 -0.05 0.03 0.00 -0.03 0.01 0.00 0.01 -0.05 0.00 9 1 0.18 -0.05 -0.01 0.04 -0.02 0.00 -0.45 0.13 0.01 10 6 0.05 -0.02 0.00 0.04 -0.02 0.00 -0.06 0.02 0.00 11 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.14 0.04 0.00 0.10 0.02 0.00 -0.18 -0.06 0.00 13 1 -0.31 -0.20 0.00 -0.25 -0.14 0.00 -0.16 -0.13 0.00 14 1 0.56 -0.15 -0.01 0.36 -0.10 0.00 0.07 -0.10 0.00 15 8 -0.02 -0.02 0.04 0.01 -0.02 -0.04 -0.05 0.00 -0.02 16 1 -0.40 0.22 0.04 0.47 -0.12 -0.07 -0.17 -0.36 0.02 17 1 0.37 -0.03 0.26 -0.46 0.36 -0.34 0.30 0.62 0.04 28 29 30 A A A Frequencies -- 1239.4270 1284.4237 1298.9589 Red. masses -- 1.4826 1.3702 5.6532 Frc consts -- 1.3419 1.3318 5.6200 IR Inten -- 0.8792 4.7477 427.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.11 -0.04 0.00 2 8 0.02 0.04 0.04 0.02 0.01 0.00 -0.14 0.09 0.01 3 6 0.02 -0.07 0.00 -0.07 -0.03 0.00 0.05 -0.28 -0.01 4 6 -0.09 -0.04 0.00 0.03 -0.06 0.00 0.21 0.09 0.00 5 6 -0.01 0.05 0.00 0.02 -0.02 0.00 0.26 0.02 0.00 6 6 0.02 -0.01 0.00 0.03 0.01 0.00 -0.21 -0.06 0.00 7 6 -0.09 -0.02 0.00 0.07 0.11 0.00 -0.21 0.12 0.00 8 6 -0.01 0.04 0.00 -0.03 0.02 0.00 0.15 -0.06 0.00 9 1 0.26 -0.06 0.00 0.53 -0.20 -0.01 -0.29 0.11 0.02 10 6 0.03 -0.01 0.00 0.01 -0.01 0.00 0.08 -0.02 0.00 11 8 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 12 1 0.14 0.06 0.00 -0.19 -0.13 0.00 0.18 0.04 0.00 13 1 0.17 0.12 0.00 -0.46 -0.41 0.00 -0.03 0.11 0.00 14 1 0.02 0.04 0.00 -0.42 0.14 0.01 -0.54 0.34 0.02 15 8 0.06 0.02 -0.03 0.00 0.01 0.00 -0.15 0.04 0.00 16 1 -0.28 -0.74 -0.01 -0.02 -0.04 0.00 -0.09 -0.06 0.06 17 1 0.12 0.43 -0.01 0.04 0.09 0.00 0.14 -0.01 0.03 31 32 33 A A A Frequencies -- 1394.1750 1439.6176 1442.1341 Red. masses -- 2.3317 1.6929 1.5031 Frc consts -- 2.6703 2.0672 1.8418 IR Inten -- 4.0771 32.4941 5.6199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.02 0.04 0.00 -0.04 -0.11 0.00 2 8 0.03 -0.03 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.05 -0.02 0.00 -0.06 0.00 0.00 -0.05 -0.07 0.00 4 6 -0.10 0.17 0.00 -0.04 0.11 0.00 -0.06 0.01 0.00 5 6 -0.02 -0.05 0.00 0.01 -0.06 0.00 -0.02 0.01 0.00 6 6 -0.02 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 7 6 -0.01 0.18 0.00 0.05 0.12 0.00 0.02 0.06 0.00 8 6 0.04 -0.04 0.00 0.02 -0.02 0.00 0.05 0.01 0.00 9 1 0.05 -0.05 0.00 0.07 -0.04 0.00 0.06 0.01 0.00 10 6 0.10 -0.03 0.00 -0.08 0.02 0.00 -0.02 0.01 0.00 11 8 -0.03 0.05 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 12 1 -0.59 -0.51 0.01 0.68 0.56 0.00 0.16 0.13 0.00 13 1 0.26 0.07 0.00 -0.01 -0.06 0.00 0.13 0.05 0.00 14 1 0.32 -0.19 -0.01 0.03 -0.08 0.00 0.09 -0.03 0.00 15 8 0.03 -0.02 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 16 1 -0.02 -0.15 -0.02 -0.05 -0.26 -0.02 0.25 0.65 0.00 17 1 -0.01 -0.18 0.04 -0.04 -0.26 0.04 0.24 0.59 0.03 34 35 36 A A A Frequencies -- 1499.6934 1540.9911 1557.5774 Red. masses -- 4.1460 2.5404 1.3351 Frc consts -- 5.4940 3.5543 1.9084 IR Inten -- 237.7135 123.1809 46.2568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.07 -0.01 0.01 0.07 -0.03 0.02 2 8 -0.07 0.04 0.00 -0.01 0.03 0.00 0.02 -0.01 0.00 3 6 0.27 -0.05 0.00 -0.02 -0.15 0.00 -0.02 0.07 0.00 4 6 0.06 0.07 0.00 0.17 0.06 0.00 -0.08 -0.03 0.00 5 6 -0.21 -0.02 0.00 -0.11 0.07 0.00 0.06 -0.02 0.00 6 6 0.24 0.06 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 7 6 -0.20 0.13 0.00 0.15 -0.04 0.00 -0.03 0.02 0.00 8 6 -0.08 -0.12 0.00 -0.12 0.09 0.00 0.05 -0.03 0.00 9 1 -0.05 -0.16 0.00 0.37 -0.09 -0.01 -0.12 0.04 0.00 10 6 0.06 -0.01 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 11 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.20 0.09 0.00 -0.05 0.01 0.00 0.02 0.00 0.00 13 1 -0.39 -0.49 0.00 0.29 0.21 0.00 -0.05 -0.03 0.00 14 1 0.29 -0.23 -0.01 0.35 -0.10 0.00 -0.13 0.05 0.00 15 8 -0.03 -0.03 0.00 -0.05 -0.01 0.00 0.03 0.00 0.00 16 1 -0.14 0.19 0.08 -0.44 0.09 0.18 -0.59 0.24 0.25 17 1 -0.11 0.12 -0.16 -0.28 0.05 -0.37 -0.40 0.15 -0.53 37 38 39 A A A Frequencies -- 1676.8361 1697.6685 1823.9090 Red. masses -- 7.6359 7.7928 10.7149 Frc consts -- 12.6501 13.2327 21.0011 IR Inten -- 43.2676 13.7830 345.4301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.08 0.00 0.36 0.24 0.00 0.02 0.00 0.00 4 6 -0.26 0.34 0.00 -0.02 -0.30 0.00 -0.04 0.02 0.00 5 6 0.29 -0.23 -0.01 0.08 0.15 0.00 0.05 -0.02 0.00 6 6 -0.07 0.09 0.00 -0.25 -0.28 0.00 -0.04 0.00 0.00 7 6 0.10 -0.17 0.00 0.12 0.29 0.00 -0.01 -0.09 0.00 8 6 -0.34 0.10 0.00 -0.23 -0.11 0.00 -0.03 0.03 0.00 9 1 0.33 -0.18 -0.01 0.09 -0.28 -0.01 0.05 0.02 0.00 10 6 -0.04 -0.05 0.00 0.00 -0.01 0.00 0.36 0.64 0.00 11 8 0.02 0.04 0.00 -0.02 -0.02 0.00 -0.22 -0.44 0.00 12 1 -0.02 -0.03 0.00 0.13 0.09 0.00 -0.45 0.03 0.01 13 1 -0.15 0.03 0.00 0.39 0.25 0.00 -0.01 0.02 0.00 14 1 -0.41 0.00 0.00 0.05 0.20 0.00 -0.04 0.01 0.00 15 8 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 16 1 0.06 0.22 0.01 0.08 0.03 -0.04 0.01 0.01 -0.01 17 1 0.05 0.12 -0.01 0.00 0.04 0.05 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 2965.4535 3076.9696 3170.8174 Red. masses -- 1.0848 1.0641 1.1078 Frc consts -- 5.6205 5.9356 6.5624 IR Inten -- 84.4390 84.5516 16.9039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.05 0.05 -0.02 -0.08 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.57 -0.82 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.28 0.11 -0.88 0.11 -0.04 0.31 17 1 0.00 0.00 0.00 -0.24 0.08 0.24 -0.66 0.23 0.63 43 44 45 A A A Frequencies -- 3182.3139 3215.5867 3219.7465 Red. masses -- 1.0902 1.0933 1.0947 Frc consts -- 6.5050 6.6604 6.6865 IR Inten -- 1.2412 5.1338 1.1327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.00 6 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.08 0.00 0.00 0.01 0.00 9 1 0.00 0.01 0.00 0.36 0.92 0.01 -0.05 -0.12 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.63 -0.75 -0.02 -0.02 0.03 0.00 -0.10 0.12 0.00 14 1 0.05 0.15 0.00 0.04 0.11 0.00 0.35 0.91 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 623.826502381.544822990.05785 X 0.99981 -0.01919 0.00220 Y 0.01919 0.99981 -0.00130 Z -0.00217 0.00134 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) 0.13884 0.03637 0.02897 Rotational constants (GHZ): 2.89302 0.75780 0.60358 Zero-point vibrational energy 333154.3 (Joules/Mol) 79.62579 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.00 169.97 269.81 295.69 336.10 (Kelvin) 527.16 548.22 624.02 671.19 865.50 869.03 919.82 1073.76 1090.58 1158.77 1199.30 1217.49 1318.45 1369.35 1393.61 1473.84 1496.04 1578.13 1623.81 1656.58 1668.03 1744.27 1783.26 1848.00 1868.91 2005.90 2071.29 2074.91 2157.72 2217.14 2241.00 2412.59 2442.56 2624.19 4266.62 4427.07 4562.09 4578.63 4626.51 4632.49 Zero-point correction= 0.126892 (Hartree/Particle) Thermal correction to Energy= 0.135245 Thermal correction to Enthalpy= 0.136190 Thermal correction to Gibbs Free Energy= 0.093116 Sum of electronic and zero-point Energies= -533.933149 Sum of electronic and thermal Energies= -533.924795 Sum of electronic and thermal Enthalpies= -533.923851 Sum of electronic and thermal Free Energies= -533.966925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.868 31.680 90.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 29.875 Vibrational 83.090 25.719 19.854 Vibration 1 0.603 1.952 3.522 Vibration 2 0.608 1.934 3.131 Vibration 3 0.632 1.857 2.252 Vibration 4 0.640 1.832 2.083 Vibration 5 0.654 1.789 1.851 Vibration 6 0.739 1.541 1.095 Vibration 7 0.751 1.511 1.035 Vibration 8 0.794 1.397 0.847 Vibration 9 0.824 1.324 0.747 Vibration 10 0.960 1.028 0.447 Vibration 11 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.147816D-42 -42.830280 -98.620364 Total V=0 0.343367D+16 15.535759 35.772407 Vib (Bot) 0.271233D-56 -56.566657 -130.249542 Vib (Bot) 1 0.212569D+01 0.327499 0.754095 Vib (Bot) 2 0.173057D+01 0.238190 0.548453 Vib (Bot) 3 0.106820D+01 0.028651 0.065972 Vib (Bot) 4 0.968145D+00 -0.014060 -0.032374 Vib (Bot) 5 0.841799D+00 -0.074792 -0.172214 Vib (Bot) 6 0.498108D+00 -0.302676 -0.696938 Vib (Bot) 7 0.474177D+00 -0.324060 -0.746175 Vib (Bot) 8 0.400568D+00 -0.397324 -0.914873 Vib (Bot) 9 0.362640D+00 -0.440524 -1.014345 Vib (Bot) 10 0.247826D+00 -0.605853 -1.395029 Vib (Bot) 11 0.246196D+00 -0.608719 -1.401628 Vib (V=0) 0.630060D+02 1.799382 4.143230 Vib (V=0) 1 0.268370D+01 0.428734 0.987197 Vib (V=0) 2 0.230136D+01 0.361984 0.833499 Vib (V=0) 3 0.167943D+01 0.225161 0.518452 Vib (V=0) 4 0.158963D+01 0.201297 0.463504 Vib (V=0) 5 0.147909D+01 0.169996 0.391430 Vib (V=0) 6 0.120577D+01 0.081265 0.187119 Vib (V=0) 7 0.118909D+01 0.075214 0.173187 Vib (V=0) 8 0.114067D+01 0.057159 0.131613 Vib (V=0) 9 0.111766D+01 0.048311 0.111240 Vib (V=0) 10 0.105805D+01 0.024505 0.056426 Vib (V=0) 11 0.105733D+01 0.024209 0.055743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722320D+08 7.858730 18.095394 Rotational 0.754480D+06 5.877647 13.533784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017481 0.000011995 -0.000022095 2 8 -0.000000714 -0.000006635 0.000015383 3 6 -0.000008556 0.000004415 -0.000026375 4 6 -0.000003203 0.000002092 0.000023150 5 6 0.000013868 0.000004268 0.000013213 6 6 0.000003447 0.000006037 -0.000021414 7 6 -0.000022538 -0.000006899 0.000008545 8 6 0.000022936 -0.000007382 0.000009462 9 1 -0.000002976 -0.000008980 -0.000002552 10 6 0.000001115 -0.000006238 0.000000470 11 8 0.000000396 -0.000013581 -0.000002049 12 1 -0.000000504 -0.000007655 -0.000000010 13 1 -0.000000736 0.000002426 0.000004006 14 1 -0.000002324 0.000010763 0.000000165 15 8 -0.000018043 0.000003751 -0.000003635 16 1 0.000001994 0.000007693 0.000000057 17 1 -0.000001643 0.000003929 0.000003678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026375 RMS 0.000010594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013819 RMS 0.000004098 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 --- 0.00217 0.00698 0.01584 0.01617 0.01794 Eigenvalues --- 0.01845 0.01939 0.02202 0.02535 0.02857 Eigenvalues --- 0.03054 0.07751 0.08154 0.10231 0.10319 Eigenvalues --- 0.10475 0.10778 0.11750 0.12051 0.13895 Eigenvalues --- 0.17003 0.18520 0.19096 0.19280 0.22485 Eigenvalues --- 0.22969 0.23973 0.29082 0.30640 0.30889 Eigenvalues --- 0.31511 0.32481 0.34104 0.35739 0.36009 Eigenvalues --- 0.36412 0.36562 0.38680 0.39915 0.42193 Eigenvalues --- 0.45517 0.47603 0.49871 0.53692 0.89037 Angle between quadratic step and forces= 58.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68541 0.00001 0.00000 0.00008 0.00008 2.68549 R2 2.69692 -0.00001 0.00000 -0.00007 -0.00007 2.69685 R3 2.06746 0.00000 0.00000 -0.00001 -0.00001 2.06745 R4 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R5 2.58225 0.00000 0.00000 -0.00003 -0.00003 2.58222 R6 2.63419 -0.00001 0.00000 -0.00005 -0.00005 2.63414 R7 2.57942 0.00001 0.00000 0.00005 0.00005 2.57947 R8 2.59351 0.00001 0.00000 0.00003 0.00003 2.59354 R9 2.56862 0.00001 0.00000 0.00004 0.00004 2.56866 R10 2.64270 -0.00001 0.00000 -0.00005 -0.00005 2.64266 R11 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R12 2.62276 0.00001 0.00000 0.00005 0.00005 2.62280 R13 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 R14 2.65876 -0.00001 0.00000 -0.00005 -0.00005 2.65871 R15 2.78971 0.00000 0.00000 0.00001 0.00001 2.78971 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.27481 0.00000 0.00000 0.00000 0.00000 2.27481 R18 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A1 1.87158 0.00000 0.00000 0.00002 0.00002 1.87160 A2 1.91254 0.00000 0.00000 -0.00006 -0.00006 1.91247 A3 1.91221 0.00000 0.00000 -0.00003 -0.00003 1.91219 A4 1.90411 0.00000 0.00000 0.00004 0.00004 1.90415 A5 1.90789 0.00000 0.00000 0.00004 0.00004 1.90793 A6 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A7 1.84528 0.00000 0.00000 -0.00002 -0.00002 1.84526 A8 1.90418 0.00001 0.00000 0.00004 0.00004 1.90422 A9 2.24862 0.00000 0.00000 0.00000 0.00000 2.24861 A10 2.12991 0.00000 0.00000 -0.00004 -0.00004 2.12987 A11 2.13615 0.00000 0.00000 0.00003 0.00003 2.13619 A12 1.90967 0.00000 0.00000 -0.00001 -0.00001 1.90966 A13 2.23704 0.00000 0.00000 -0.00002 -0.00002 2.23701 A14 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A15 2.11859 0.00000 0.00000 -0.00004 -0.00004 2.11855 A16 2.13560 0.00000 0.00000 0.00004 0.00004 2.13564 A17 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 A18 2.08539 0.00000 0.00000 0.00004 0.00004 2.08542 A19 2.07827 0.00000 0.00000 -0.00002 -0.00002 2.07824 A20 2.12119 0.00000 0.00000 0.00001 0.00001 2.12119 A21 2.07897 0.00000 0.00000 -0.00002 -0.00002 2.07895 A22 2.08302 0.00000 0.00000 0.00002 0.00002 2.08304 A23 2.03058 0.00000 0.00000 0.00002 0.00002 2.03060 A24 2.15060 0.00000 0.00000 -0.00004 -0.00004 2.15056 A25 2.10200 0.00000 0.00000 0.00003 0.00003 2.10202 A26 2.17010 0.00000 0.00000 0.00000 0.00000 2.17010 A27 2.00594 0.00000 0.00000 0.00000 0.00000 2.00594 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 1.84535 0.00000 0.00000 0.00002 0.00002 1.84537 D1 -0.28557 0.00000 0.00000 0.00014 0.00014 -0.28543 D2 1.77896 0.00000 0.00000 0.00016 0.00016 1.77913 D3 -2.35444 0.00000 0.00000 0.00010 0.00010 -2.35434 D4 0.28264 0.00000 0.00000 -0.00012 -0.00012 0.28252 D5 -1.78735 0.00000 0.00000 -0.00007 -0.00007 -1.78743 D6 2.35430 0.00000 0.00000 -0.00012 -0.00012 2.35418 D7 0.18160 0.00000 0.00000 -0.00011 -0.00011 0.18149 D8 -2.99326 0.00000 0.00000 -0.00007 -0.00007 -2.99333 D9 3.11101 0.00000 0.00000 0.00005 0.00005 3.11106 D10 -0.00538 0.00000 0.00000 0.00003 0.00003 -0.00535 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.11641 0.00000 0.00000 -0.00001 -0.00001 -3.11641 D13 -3.10836 0.00000 0.00000 -0.00004 -0.00004 -3.10840 D14 0.02921 0.00000 0.00000 -0.00006 -0.00006 0.02915 D15 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00385 D16 3.13371 0.00000 0.00000 -0.00001 -0.00001 3.13370 D17 0.00324 0.00000 0.00000 -0.00002 -0.00002 0.00322 D18 -3.13685 0.00000 0.00000 -0.00001 -0.00001 -3.13687 D19 3.11460 0.00000 0.00000 0.00000 0.00000 3.11460 D20 -0.02549 0.00000 0.00000 0.00001 0.00001 -0.02548 D21 -0.17248 0.00000 0.00000 0.00005 0.00005 -0.17243 D22 2.99618 0.00000 0.00000 0.00003 0.00003 2.99621 D23 -0.00251 0.00000 0.00000 0.00001 0.00001 -0.00250 D24 3.13631 0.00000 0.00000 0.00001 0.00001 3.13632 D25 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -0.00140 0.00000 0.00000 0.00001 0.00001 -0.00139 D28 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D29 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D30 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D31 0.00453 0.00000 0.00000 -0.00002 -0.00002 0.00452 D32 -3.13315 0.00000 0.00000 0.00000 0.00000 -3.13315 D33 -3.13890 0.00000 0.00000 -0.00001 -0.00001 -3.13891 D34 0.00659 0.00000 0.00000 0.00001 0.00001 0.00660 D35 -3.13902 0.00000 0.00000 -0.00003 -0.00003 -3.13904 D36 0.00355 0.00000 0.00000 -0.00005 -0.00005 0.00350 D37 0.00437 0.00000 0.00000 -0.00003 -0.00003 0.00434 D38 -3.13625 0.00000 0.00000 -0.00005 -0.00005 -3.13630 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.147976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3665 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,8) 1.365 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3724 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3593 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0808 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,8) 1.407 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4763 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2038 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1074 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.2337 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.5804 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5616 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.0977 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3143 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7265 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.1014 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.8362 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0348 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.3926 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.4162 -DE/DX = 0.0 ! ! A13 A(5,4,15) 128.1727 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.253 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.3862 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.3608 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.44 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.4838 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.076 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5351 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.1164 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3485 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.3438 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.2202 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4356 -DE/DX = 0.0 ! ! A26 A(7,10,11) 124.3375 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.9318 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.7307 -DE/DX = 0.0 ! ! A29 A(1,15,4) 105.7308 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -16.3621 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 101.927 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -134.8994 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 16.194 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -102.4078 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 134.8913 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 10.4051 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -171.5012 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.2475 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.3085 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0009 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -178.5569 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.0958 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.6736 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.2209 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.5486 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1857 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.7284 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 178.4533 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -1.4607 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -9.8823 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 171.6687 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1437 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.6972 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.7695 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.3897 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.08 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9746 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9215 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.1839 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.2598 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.5165 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8459 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.3778 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -179.8525 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.2033 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.2506 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -179.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RM062X\6-311+G(2d,p)\C8H6O3\ZDANOVSKAIA\22-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31 1+G(2d,p) Freq\\Piperonaldehyde\\0,1\C,0.0115956447,-0.007494786,0.008 9615513\O,-0.003957599,0.0112578405,1.4298109497\C,1.3072241953,0.0156 309604,1.8145346836\C,2.1098347038,0.2383735432,0.6968070563\C,3.47664 54581,0.3306187336,0.7797250775\C,4.030247643,0.1843250895,2.055581107 4\C,3.2328776798,-0.0383168974,3.1695403876\C,1.8323970039,-0.12528155 84,3.0665261566\H,1.2273396725,-0.2915609662,3.947794738\C,3.871541692 8,-0.1846319845,4.4924214837\O,3.2723121282,-0.3821015089,5.5176115362 \H,4.9755359733,-0.0984310824,4.489878765\H,5.1053568999,0.2429928792, 2.1805673253\H,4.0830894216,0.5080307812,-0.0971839012\O,1.3242221232, 0.3703686642,-0.4045399061\H,-0.1979473429,-1.0206949156,-0.3466622761 \H,-0.7073654517,0.7138425925,-0.3726276488\\Version=EM64L-G09RevD.01\ State=1-A\HF=-534.060041\RMSD=5.007e-09\RMSF=1.059e-05\ZeroPoint=0.126 8918\Thermal=0.1352455\Dipole=0.005494,0.072708,-1.5184997\DipoleDeriv =1.049177,0.1123194,0.3318615,0.1525624,0.5859358,0.0972008,0.2410583, 0.0710446,0.894137,-1.329229,-0.0219773,-0.5859288,0.0088701,-0.233906 5,0.0019901,-0.3995061,-0.0406227,-0.7919193,1.2640379,-0.0220756,0.70 93327,0.0303513,0.0386505,0.064961,0.0926454,0.0219481,-0.2435805,0.51 19492,-0.0533417,0.4623776,-0.1465858,0.0864017,-0.1727259,0.92906,-0. 0800258,1.1173195,-0.1868192,0.0553084,-0.2927984,0.0122542,-0.1603731 ,-0.042761,-0.0921389,-0.0213769,-0.06142,-0.0371137,0.0049988,-0.0156 58,-0.0058951,-0.112986,-0.0445424,0.0608788,-0.0518695,0.1961311,-0.2 791169,0.0430295,-0.5189537,0.0194121,-0.0647936,0.0675155,-0.226667,0 .0874566,-0.799294,-0.0076178,-0.0144346,0.2196327,0.0284265,-0.105711 1,-0.0069525,-0.127944,-0.0212505,0.0937762,0.075526,-0.0074164,0.0137 282,-0.0144861,0.1489397,0.0054682,0.037359,0.009373,0.1030017,0.85184 76,0.0299737,0.1628642,0.0061345,0.2170362,-0.2558156,0.2997775,-0.233 3646,2.0013115,-0.4908455,-0.059336,0.3339049,-0.0005732,-0.3667464,0. 1935517,-0.0752383,0.1551001,-1.4757881,-0.226837,-0.0178308,-0.042208 1,-0.0274918,0.0698232,0.0042535,0.0329171,0.0096928,0.0236342,-0.0272 087,-0.0098802,-0.0171856,-0.0061044,0.1406339,0.008762,-0.0416149,0.0 061026,0.0735352,0.0665276,-0.0115217,0.0318903,-0.0123927,0.1515702,0 .0204778,0.0298774,0.0238638,0.0119531,-1.1861761,-0.0642234,-0.675835 1,-0.0018296,-0.2726926,0.1502381,-0.6506054,0.0866667,-1.162632,-0.00 85079,0.0140099,-0.040434,-0.1143727,-0.1168834,-0.1279292,-0.0531854, -0.0265763,-0.0010783,-0.0395936,0.022398,-0.0765903,0.0717204,-0.0048 986,0.0363079,-0.0566734,0.003838,0.0209127\Polar=114.1093086,2.871709 8,58.3251666,19.6181121,-7.9700091,130.1018307\PG=C01 [X(C8H6O3)]\NIma g=0\\0.56990064,-0.05641898,0.64156928,0.13759729,0.01422266,0.4784372 3,-0.10240145,-0.00461393,-0.01576132,0.45746203,0.00058843,-0.0731800 4,-0.01809497,0.01820189,0.06943721,0.00366598,-0.01483453,-0.19230520 ,0.03790306,0.00855237,0.40012892,0.00483318,0.01023212,-0.05895432,-0 .27391366,-0.00432478,-0.05247239,0.65060911,-0.00216418,-0.00333481,0 .00536157,-0.00924600,-0.03790122,-0.00283015,0.02391078,0.15538482,-0 .03110303,0.00777567,-0.05196508,-0.00883105,0.00365149,-0.09951097,0. 07645953,-0.08649162,0.82206448,-0.07527167,-0.00163774,-0.00502567,-0 .08969368,-0.00451418,-0.00185759,-0.14766240,-0.01703703,0.05331885,0 .84600549,-0.00058285,0.00054021,-0.01157708,-0.00362288,0.01413336,0. 00680651,-0.03073668,-0.08569549,0.01950877,0.05635356,0.16432000,-0.0 3582533,-0.00606156,0.02717357,0.00316312,0.00548957,-0.02022890,0.149 33832,0.02655707,-0.20925989,0.00698233,-0.07253158,0.62455341,0.00534 362,0.00052667,-0.00661543,0.01068332,-0.00126296,0.00338616,-0.039568 86,-0.01059475,0.06487107,-0.36721697,-0.02018776,-0.02597167,0.717754 99,0.00049927,0.00162883,0.00055643,-0.00091131,0.00289982,0.00170983, -0.00509980,0.00693398,-0.00175733,-0.03069187,-0.06587502,0.00952393, 0.05213684,0.14186369,0.00130786,0.00242403,-0.01134608,0.01116869,0.0 0152422,-0.00198007,0.01167427,-0.00526220,0.05245580,0.04721233,0.016 02738,-0.13384574,-0.05157086,-0.09136553,0.70680828,-0.00207818,0.000 00760,0.00172327,-0.00594110,0.00099567,-0.00440044,0.00157007,-0.0024 6011,0.01341064,-0.02272449,0.00495158,-0.03986567,-0.15454813,0.00878 729,-0.10335091,0.73467824,-0.00041020,0.00133265,0.00025838,0.0007385 6,-0.00089510,-0.00069179,-0.00189895,-0.00542276,0.01137240,0.0119010 5,0.00524830,-0.00744670,-0.00156837,-0.06430852,0.02717499,0.04217726 ,0.15351410,-0.00098203,0.00011277,0.00449106,-0.00943489,0.00083418,- 0.00019506,0.01662210,0.00932023,-0.07353616,-0.09742596,-0.01250496,0 .03232474,-0.03412081,0.03289858,-0.29282959,0.00811523,-0.07556561,0. 65686755,0.00521987,0.00133529,-0.00186830,-0.00060514,-0.00065152,0.0 0671108,-0.01193843,0.01177666,-0.09468432,-0.05258943,-0.01161976,0.0 3886791,0.05467297,-0.00098822,0.03128761,-0.20248338,-0.02101525,0.07 472336,0.68082739,0.00052713,0.00117912,-0.00005648,-0.00116974,0.0061 7893,0.00265533,0.00438625,0.00521163,-0.00901378,-0.00866561,-0.00645 394,0.00372053,0.00625840,0.00831736,0.01224906,-0.02910673,-0.0727323 1,0.03268675,0.04416112,0.15167646,0.00248613,0.00117791,-0.00288732,0 .00340100,0.00033600,-0.00439595,-0.03978307,-0.00308160,0.01634902,0. 03626200,0.00257984,-0.01059112,-0.02062755,0.00775674,-0.05764538,0.1 2956447,0.03695240,-0.25166698,-0.02848569,-0.07876468,0.66024762,-0.0 1230318,-0.00157269,0.00623942,-0.01287202,0.00379747,-0.04877015,-0.1 5918068,-0.00036185,-0.03663687,0.06581444,0.00975237,-0.02747285,-0.0 4207616,0.00172513,-0.03452716,-0.03725251,-0.01275065,0.06505536,-0.2 9827633,-0.01288420,-0.02843472,0.65940098,-0.00135791,0.00134601,0.00 065154,0.00062902,0.00459061,-0.00237270,0.00844494,-0.06481800,0.0395 4125,0.00067743,0.00476649,0.00715287,0.00023864,-0.00198143,0.0000391 4,-0.00628236,0.00721492,0.00069925,-0.01966907,-0.06393789,0.00599846 ,0.04033392,0.14543740,-0.00204065,-0.00128245,0.00481204,-0.01389736, 0.00062275,-0.00340751,-0.10846805,0.03410937,-0.36251384,0.02721066,0 .01339742,-0.05764866,-0.02461824,0.00095613,-0.02191203,0.01857523,-0 .00351296,0.03965437,0.02435001,0.00975605,-0.11692024,-0.02300713,-0. 09322273,0.77277625,0.00049099,0.00006949,-0.00026176,0.00069567,0.000 10997,0.00219976,0.01275393,0.00205927,-0.01186849,-0.00123697,-0.0002 8742,-0.00224505,-0.00026160,0.00015192,-0.00069444,-0.00507158,-0.000 39528,-0.00215756,-0.01069987,-0.00449673,0.02524258,-0.14847906,-0.02 608890,0.13001364,0.15105952,-0.00022246,-0.00039729,0.00036524,-0.000 07565,-0.00409433,-0.00112992,-0.00123816,0.00562647,0.00224349,-0.000 51334,0.00788738,0.00134097,0.00021177,-0.00092616,-0.00008164,-0.0004 6636,0.00519733,0.00040469,-0.00137166,0.00245734,0.00101721,-0.025892 24,-0.04462126,0.03892746,0.02884067,0.03324673,0.00065326,0.00016477, -0.00089426,0.00083475,-0.00086866,0.00227759,0.01677737,0.00430651,-0 .01575749,-0.00220441,0.00123044,-0.00179983,-0.00122801,-0.00015304,- 0.00055500,-0.00174136,0.00040520,0.00130107,0.00056216,-0.00063944,0. 00789010,0.12977176,0.03882800,-0.24762903,-0.14204938,-0.04280540,0.2 5745806,-0.00205150,-0.00026681,0.00065247,-0.00079470,0.00024012,-0.0 0242480,-0.00681229,-0.00103666,0.00003292,-0.00657425,-0.00008025,0.0 0008726,0.00073865,-0.00159628,0.00794652,0.01454754,-0.00113563,0.015 28021,-0.15482610,0.00460262,-0.07340895,-0.01437789,0.00381780,-0.034 56583,-0.00050807,0.00023968,-0.00001845,0.72777949,0.00058880,0.00007 405,-0.00019718,-0.00065125,0.00037603,-0.00006736,-0.00048418,0.00560 468,-0.00072197,0.00020021,-0.00148201,0.00128261,-0.00164752,0.007695 65,0.00147736,0.00134792,-0.00178993,0.00699934,0.00097830,-0.07386449 ,0.00767550,0.00204832,0.00284996,-0.00117084,-0.00024226,-0.00335393, -0.00039440,0.07003970,0.21182114,-0.00473288,-0.00098104,0.00035942,0 .00491946,0.00006583,0.00065349,-0.00323513,-0.00124534,0.01214390,-0. 00367298,0.00234721,-0.01104432,0.00779410,0.00171725,0.00168189,-0.00 142758,0.00568900,-0.04068500,-0.04775349,0.00988733,-0.16410133,-0.02 460168,-0.00062351,-0.00674961,0.00302752,-0.00007222,-0.00050923,-0.1 9268501,-0.11016826,0.83442854,-0.00067029,-0.00013175,0.00045632,0.00 096123,-0.00004737,-0.00010060,0.00152454,-0.00031164,0.00334502,0.000 15661,0.00061828,-0.00268456,0.00169692,0.00047819,-0.00126704,-0.0003 6966,0.00049369,-0.00507040,0.02935987,-0.00052020,0.00868993,-0.00568 487,-0.00015845,-0.00164078,0.00174398,0.00028063,-0.00080456,-0.28824 560,-0.05963054,0.28628674,0.28204942,-0.00050272,-0.00009550,0.000063 11,0.00047235,0.00019266,0.00006579,-0.00038801,-0.00088175,0.00063838 ,-0.00068765,0.00008079,-0.00093016,0.00071262,-0.00201480,0.00024078, 0.00124474,0.00357644,-0.00052217,-0.00125675,0.01679668,0.01495100,-0 .00174683,-0.00043546,-0.00059668,0.00032390,-0.00033641,0.00001856,-0 .06057467,-0.08277745,0.09763238,0.06895983,0.04721656,0.00296458,0.00 064129,-0.00018066,-0.00290037,-0.00001539,-0.00022811,0.00366860,0.00 067081,-0.00353688,0.00465696,-0.00098291,0.00488761,-0.00289927,-0.00 004110,-0.00411504,-0.01024487,-0.00082938,0.00415565,0.01404665,0.015 25821,-0.07720451,0.00938587,0.00032375,0.00275708,-0.00127776,-0.0000 5521,-0.00094372,0.29286071,0.09821683,-0.57555063,-0.33214329,-0.1195 4716,0.66006773,0.00014854,0.00007488,0.00022056,-0.00020147,0.0000251 1,-0.00053263,-0.00027078,-0.00005683,0.00061891,0.00059081,-0.0001273 7,0.00042843,0.00007740,0.00014876,-0.00086637,0.00035632,-0.00002136, 0.00110630,-0.01436233,-0.00271474,0.00182769,0.00037069,0.00029829,-0 .00282127,0.00026806,-0.00005858,0.00036477,-0.27317965,-0.01218073,-0 .03067013,-0.02448259,-0.00755701,0.02794333,0.31047683,0.00002834,-0. 00006720,0.00003917,-0.00000028,-0.00039346,-0.00006372,0.00022194,-0. 00017439,-0.00021135,0.00000533,0.00056624,0.00020323,-0.00006599,-0.0 0032881,-0.00011375,0.00042083,-0.00119867,-0.00024137,0.00130301,0.01 636406,0.00242822,0.00011470,0.00192442,0.00082143,0.00000576,0.000274 02,0.00005625,-0.01369017,-0.06070060,-0.00229402,-0.01006886,0.017903 85,0.00578096,0.02187789,0.02597422,-0.00022544,0.00000321,0.00018863, -0.00006813,-0.00003933,-0.00073109,-0.00144036,-0.00025974,0.00119196 ,0.00007733,0.00015232,-0.00024316,0.00049674,-0.00000078,-0.00009326, -0.00205399,-0.00051988,0.00127362,-0.02547824,0.00027052,0.00126739,- 0.00111145,0.00093951,-0.00497476,-0.00006110,0.00004016,0.00000360,-0 .02074981,-0.00153628,-0.05995776,0.04533267,0.00712984,-0.00491318,0. 00414845,-0.00627341,0.06743266,0.00020785,0.00017177,-0.00025375,0.00 023911,-0.00006759,0.00008481,0.00038919,0.00014013,0.00021636,0.00142 354,-0.00008050,-0.00180758,-0.00732181,-0.00082823,0.00059170,-0.3318 8629,-0.01709229,-0.03111880,-0.01511855,-0.00097423,-0.00218813,-0.00 017828,-0.00087615,0.00318440,-0.00068481,-0.00003691,-0.00044099,-0.0 0013263,0.00085670,-0.00335268,0.00035787,-0.00016022,0.00076066,0.000 68747,-0.00008381,0.00088922,0.35231555,-0.00011973,-0.00026378,0.0001 2349,0.00016607,-0.00002738,-0.00010330,-0.00000285,-0.00105500,0.0001 9919,0.00004407,0.00597533,0.00128887,0.00336965,0.00342627,0.00007816 ,-0.01718244,-0.03634083,0.00169588,-0.00489254,0.00274444,-0.00097057 ,-0.00080827,0.00552592,0.00172247,-0.00029546,0.00059462,0.00001922,- 0.00012233,-0.00519241,-0.00101489,0.00014173,0.00103733,0.00010031,0. 00017555,0.00015207,0.00014225,0.01890531,0.02666772,0.00022635,0.0002 2478,-0.00062093,-0.00000483,-0.00006463,0.00046396,-0.00010940,0.0001 0401,-0.00178823,-0.00148085,0.00148878,-0.00449429,-0.02878028,-0.001 73661,0.00119415,-0.03007800,0.00166763,-0.06312135,0.02359005,0.00085 691,0.00863603,0.00246835,0.00160406,-0.00383857,0.00121734,0.00013913 ,0.00025831,0.00352869,-0.00048233,-0.00013177,-0.00139776,-0.00008058 ,0.00082875,-0.00097209,0.00000818,-0.00038073,0.03334385,-0.00270809, 0.06172910,-0.00055427,-0.00007850,0.00107691,-0.00178383,-0.00027648, 0.00015831,-0.00355164,-0.00049929,-0.00198516,-0.01159110,-0.00543741 ,0.02784488,-0.15268788,-0.02852261,0.13016189,0.01300318,0.00247843,- 0.01093533,-0.00027624,-0.00005278,-0.00322826,-0.00117376,0.00011190, -0.00089425,0.00005314,0.00007082,0.00007196,0.00080155,0.00004185,-0. 00029422,-0.00015181,0.00007916,-0.00041379,-0.00005688,0.00000018,-0. 00003332,0.00051590,0.00022813,0.00070056,0.15423387,0.00017689,-0.000 31105,-0.00020820,-0.00006056,-0.00045856,0.00004400,-0.00065321,0.007 13954,0.00063562,-0.00058814,0.00434181,0.00244122,-0.02864412,-0.0426 7768,0.04141740,-0.00174623,0.00136204,0.00149924,0.00009805,0.0063782 4,0.00120892,0.00009306,-0.00082858,-0.00023768,0.00005110,-0.00079259 ,-0.00008340,-0.00020934,0.00070717,0.00004471,0.00002503,-0.00037689, 0.00005065,0.00001322,-0.00000622,0.00000287,0.00031024,-0.00356230,-0 .00062321,0.03121950,0.03284949,0.00015344,-0.00010790,0.00002969,-0.0 0045589,-0.00016235,0.00036447,-0.00151487,0.00096105,0.00052760,-0.00 288809,-0.00056586,0.00651635,0.13130703,0.04146092,-0.24490399,0.0172 8487,0.00390025,-0.01549569,-0.00400026,0.00111504,-0.00285174,-0.0005 6838,-0.00019766,0.00018270,0.00007941,-0.00010975,-0.00005831,0.00135 129,0.00015911,0.00018299,-0.00010736,0.00007481,-0.00089694,-0.000110 87,0.00000077,-0.00005449,-0.00000534,-0.00068811,0.00097039,-0.141846 48,-0.04543121,0.25536487,-0.16666344,-0.03943160,0.01961766,0.0032319 7,-0.00798916,0.05720631,-0.02521670,0.00425665,-0.02657406,-0.1393136 6,0.00234752,-0.10111352,-0.02560257,0.00423480,-0.04662747,-0.0017121 7,-0.00147502,0.00972404,-0.00786193,0.00063235,-0.01040148,0.00504140 ,-0.00036696,0.00801087,-0.00009672,0.00023854,-0.00046587,0.00332930, -0.00113383,0.00940697,0.00159236,0.00097359,-0.00579515,-0.00038260,- 0.00005766,0.00026032,-0.00073053,0.00037100,-0.00205293,0.00309643,-0 .00001983,0.00131266,0.40774994,-0.03604844,-0.08715226,0.01712053,0.0 0117038,0.00000434,0.00636011,0.00073404,0.01432009,0.01578791,-0.0017 4229,-0.04655177,0.02678642,-0.00006958,0.00555732,-0.00542508,-0.0025 3411,0.00513284,0.00266481,0.00334152,-0.00015263,0.00096037,-0.002848 02,0.00334489,-0.00136807,0.00018811,-0.00083058,-0.00009744,-0.000331 99,0.00016192,-0.00177079,-0.00026617,0.00003107,0.00086763,0.00014265 ,-0.00030069,-0.00005928,-0.00015396,0.00031481,-0.00030703,0.00059357 ,-0.00380658,-0.00044382,0.06126097,0.09732915,0.00386538,0.00800197,- 0.10385108,0.02683746,0.01026010,-0.02255667,-0.01932245,0.01692246,-0 .08321515,-0.05871098,0.03237554,-0.23956981,-0.01291829,-0.00148439,0 .00530944,0.00507648,0.00110623,-0.00140912,-0.01227828,-0.00008049,-0 .00626842,0.01546121,0.00065711,0.00615488,-0.00123507,-0.00014136,-0. 00122802,0.00246919,-0.00103731,0.00922959,0.00113602,0.00084944,-0.00 510441,-0.00062502,-0.00014212,0.00008255,0.00005769,0.00013738,0.0001 8982,-0.00025305,-0.00076827,0.00010291,0.06678169,-0.06387469,0.42313 675,-0.06041870,-0.02719923,-0.01815246,0.00810290,-0.00398703,0.00058 182,-0.00218369,0.00225618,-0.00055175,0.00286418,-0.00290373,0.005355 99,-0.00124601,0.00004606,-0.00115156,0.00014210,0.00026166,0.00061255 ,-0.00044640,-0.00010573,-0.00069235,0.00047532,0.00015966,0.00035618, -0.00001136,0.00005072,-0.00004168,0.00016508,-0.00008671,0.00049597,0 .00008258,0.00006214,-0.00030022,-0.00002453,-0.00000705,0.00000705,-0 .00004921,0.00009463,-0.00006338,0.00007875,-0.00013971,-0.00002103,-0 .02474309,-0.03621222,-0.00645300,0.06940425,-0.03459280,-0.28859806,- 0.07427586,0.00243523,0.01005738,-0.00456499,-0.00105642,-0.00023305,- 0.00137116,-0.00021498,-0.00166264,0.00104026,0.00064518,-0.00029189,0 .00013579,-0.00001722,0.00020266,-0.00082317,-0.00124464,-0.00015236,- 0.00015525,0.00100156,-0.00031548,0.00093994,-0.00000504,0.00005285,0. 00001258,0.00012247,-0.00010269,0.00070475,0.00010747,0.00007605,-0.00 039576,-0.00003804,0.00000093,0.00000903,-0.00001537,0.00003285,-0.000 03714,0.00002272,-0.00000516,0.00001011,-0.01251875,-0.00062274,0.0024 7302,0.04853059,0.29856004,-0.01932981,-0.06945070,-0.07136249,-0.0101 1686,-0.03059503,-0.03332017,0.00719784,-0.00293041,0.00057404,-0.0027 1076,0.00320158,-0.00335136,0.00099016,0.00006493,0.00079800,-0.000502 97,-0.00020512,-0.00066556,0.00039982,0.00042120,0.00042516,-0.0015098 4,-0.00019791,-0.00081413,0.00003759,-0.00018201,0.00008613,-0.0001966 6,0.00014228,-0.00008437,-0.00003901,-0.00000652,0.00005112,-0.0000136 6,-0.00005243,-0.00004424,0.00002344,-0.00003867,0.00003397,-0.0000773 8,0.00007939,0.00002877,0.01021588,0.00732707,0.00972973,0.01461836,0. 08309160,0.08983496,-0.16373201,0.11893339,-0.06069089,0.00683082,-0.0 0083760,-0.00133870,-0.00138091,-0.00063133,-0.00003858,-0.00298044,0. 00164330,0.00491799,-0.00043789,0.00043006,-0.00129506,-0.00022997,-0. 00028765,0.00000665,-0.00059598,0.00012283,-0.00022358,0.00075192,0.00 008820,0.00025255,-0.00001525,-0.00005746,-0.00004134,0.00014107,-0.00 004478,0.00049504,0.00007944,0.00004554,-0.00031264,-0.00001528,-0.000 00416,0.00001004,-0.00003438,-0.00007253,-0.00013567,0.00004458,0.0000 7405,0.00002987,-0.03171798,0.01277554,-0.00988901,0.00780783,-0.00316 196,0.00101387,0.18548445,0.13001140,-0.19427015,0.06564764,-0.0034619 2,0.00907977,0.00046451,-0.00204703,-0.00070473,-0.00178696,-0.0028888 2,-0.00013905,0.00014244,-0.00005870,0.00008140,-0.00054010,-0.0001373 3,-0.00009318,-0.00015845,-0.00028452,-0.00001064,-0.00007048,-0.00000 180,-0.00006253,0.00013837,0.00001091,0.00001581,0.00000024,-0.0000182 5,-0.00002706,0.00008161,0.00003011,0.00000682,-0.00004352,-0.00000170 ,0.00001025,-0.00000100,-0.00001491,-0.00002966,-0.00005387,0.00002081 ,0.00004733,0.00002458,-0.01132260,0.01322083,-0.00525462,0.01917977,- 0.01699870,0.00933074,-0.12901544,0.18987349,-0.05868110,0.05796910,-0 .08007853,-0.02675684,0.01850383,-0.02502873,0.00356200,0.00378796,-0. 00422312,0.00025683,-0.00095339,-0.00337863,0.00050516,-0.00010597,0.0 0097863,-0.00008440,0.00024496,-0.00046355,0.00000994,-0.00032206,-0.0 0028233,-0.00174174,0.00017958,0.00007106,0.00003277,0.00009917,0.0001 0004,-0.00015976,-0.00017710,0.00013421,0.00000866,0.00001916,-0.00007 384,-0.00004639,0.00005395,-0.00004774,0.00001513,0.00001641,0.0000714 1,-0.00005329,-0.00007205,-0.00000956,0.01049409,-0.00452865,0.0092670 2,0.00539950,-0.00679377,0.00808043,0.06723945,-0.06792115,0.09488325\ \-0.00001748,-0.00001199,0.00002209,0.00000071,0.00000664,-0.00001538, 0.00000856,-0.00000442,0.00002638,0.00000320,-0.00000209,-0.00002315,- 0.00001387,-0.00000427,-0.00001321,-0.00000345,-0.00000604,0.00002141, 0.00002254,0.00000690,-0.00000854,-0.00002294,0.00000738,-0.00000946,0 .00000298,0.00000898,0.00000255,-0.00000111,0.00000624,-0.00000047,-0. 00000040,0.00001358,0.00000205,0.00000050,0.00000765,0.00000001,0.0000 0074,-0.00000243,-0.00000401,0.00000232,-0.00001076,-0.00000017,0.0000 1804,-0.00000375,0.00000363,-0.00000199,-0.00000769,-0.00000006,0.0000 0164,-0.00000393,-0.00000368\\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 2 hours 17 minutes 38.1 seconds. File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:27:39 2017.