Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401922/Gau-5587.inp" -scrdir="/scratch/webmo-13362/401922/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5588. 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 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/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=-5/1,2,3; 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=-5/1,2,3; 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; ------------------------------ C6H10O3 342 ethyl acetoacetate ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 6 B11 7 A10 8 D9 0 O 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.5 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.275 B13 1.09 B14 1.09 B15 1.275 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 109.47122 A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 109.47122 A13 109.47122 A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 180. D2 -101.77525 D3 -180. D4 175.26565 D5 -180. D6 -60. D7 60. D8 60. D9 -60. D10 78.22475 D11 -60. D12 60. D13 180. D14 180. D15 -60. D16 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,14) 1.09 estimate D2E/DX2 ! ! R9 R(3,15) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.5 estimate D2E/DX2 ! ! R11 R(4,13) 1.275 estimate D2E/DX2 ! ! R12 R(5,6) 1.5 estimate D2E/DX2 ! ! R13 R(6,7) 1.54 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(6,12) 1.09 estimate D2E/DX2 ! ! R16 R(7,8) 1.09 estimate D2E/DX2 ! ! R17 R(7,9) 1.09 estimate D2E/DX2 ! ! R18 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,16) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A15 A(14,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A21 A(5,6,11) 109.4712 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.4712 estimate D2E/DX2 ! ! A23 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A24 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A25 A(11,6,12) 109.4712 estimate D2E/DX2 ! ! A26 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A27 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A28 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A29 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A30 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A31 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D10 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(16,2,3,14) 120.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) -120.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -101.7753 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 78.2247 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 138.2247 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -41.7753 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 18.2247 estimate D2E/DX2 ! ! D18 D(15,3,4,13) -161.7753 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,6) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 175.2656 estimate D2E/DX2 ! ! D22 D(4,5,6,11) -64.7344 estimate D2E/DX2 ! ! D23 D(4,5,6,12) 55.2656 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(5,6,7,9) -60.0 estimate D2E/DX2 ! ! D26 D(5,6,7,10) 60.0 estimate D2E/DX2 ! ! D27 D(11,6,7,8) 60.0 estimate D2E/DX2 ! ! D28 D(11,6,7,9) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,10) -60.0 estimate D2E/DX2 ! ! D30 D(12,6,7,8) -60.0 estimate D2E/DX2 ! ! D31 D(12,6,7,9) 60.0 estimate D2E/DX2 ! ! D32 D(12,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 8 0 1.175864 1.271701 4.609885 6 6 0 0.901770 1.271701 6.084630 7 6 0 1.213625 2.663767 6.664715 8 1 0 1.014450 2.663767 7.736363 9 1 0 2.262499 2.903502 6.490102 10 1 0 0.584654 3.409325 6.178260 11 1 0 -0.147104 1.031965 6.259243 12 1 0 1.530741 0.526143 6.571085 13 8 0 0.714246 -1.080946 4.409663 14 1 0 1.905250 -0.889981 2.046676 15 1 0 1.905250 0.889981 2.046676 16 8 0 -1.104182 0.000000 2.177500 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 O 4.924522 3.524780 2.632793 1.500000 0.000000 6 C 6.281173 4.804589 4.006445 2.598076 1.500000 7 C 7.279215 5.901800 5.106233 3.897556 2.482257 8 H 8.244760 6.820534 6.053344 4.733192 3.426188 9 H 7.461277 6.168690 5.173614 4.123431 2.716389 10 H 7.080693 5.786084 5.210371 4.169457 2.716389 11 H 6.345449 4.832996 4.342141 2.904053 2.127933 12 H 6.767507 5.285056 4.297965 2.837576 2.127933 13 O 4.596054 3.148580 2.441460 1.275000 2.405852 14 H 2.934438 2.163046 1.090000 2.163046 3.431459 15 H 2.934438 2.163046 1.090000 2.163046 2.692166 16 O 2.441460 1.275000 2.441460 2.713210 3.568240 17 H 1.090000 2.163046 3.566881 4.675521 5.586202 18 H 1.090000 2.163046 2.934438 4.314667 5.031590 19 H 1.090000 2.163046 2.934438 4.314667 5.462972 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 H 1.090000 2.163046 2.488748 3.059760 2.488748 12 H 1.090000 2.163046 2.488748 2.488748 3.059760 13 O 2.894067 4.399717 5.017960 4.754066 4.827759 14 H 4.688807 5.868028 6.767214 5.853390 6.107208 15 H 4.178248 4.995092 6.025975 4.891414 5.016080 16 O 4.572388 5.709902 6.518068 6.193820 5.521027 17 H 6.849537 7.842990 8.767608 8.137878 7.550861 18 H 6.470892 7.282135 8.306745 7.354025 7.010318 19 H 6.811725 7.906472 8.859166 8.026078 7.828250 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 2.937220 2.814453 0.000000 14 H 5.064757 4.755622 2.653048 0.000000 15 H 4.688074 4.554439 3.299508 1.779963 0.000000 16 O 4.317589 5.150072 3.075333 3.140998 3.140998 17 H 6.760093 7.410021 5.194630 3.898998 3.898998 18 H 6.656990 7.018023 5.167805 3.303401 2.782839 19 H 6.927426 7.150222 4.781017 2.782839 3.303401 16 17 18 19 16 O 0.000000 17 H 2.541985 0.000000 18 H 3.140998 1.779963 0.000000 19 H 3.140998 1.779963 1.779963 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.556683 -0.725158 -0.194259 2 6 0 2.140137 -0.231563 0.154107 3 6 0 1.164376 0.163757 -0.969820 4 6 0 -0.171882 0.617703 -0.353421 5 8 0 -1.348255 -0.312923 -0.344471 6 6 0 -2.649805 0.129232 0.255918 7 6 0 -3.715283 -0.959592 0.030493 8 1 0 -4.661076 -0.638293 0.466776 9 1 0 -3.845862 -1.124266 -1.039054 10 1 0 -3.393048 -1.886880 0.504203 11 1 0 -2.519225 0.293906 1.325466 12 1 0 -2.972040 1.056520 -0.217792 13 8 0 -0.278282 1.784568 0.149302 14 1 0 1.592020 0.980191 -1.551761 15 1 0 0.991888 -0.694173 -1.619670 16 8 0 1.775200 -0.150199 1.373052 17 1 0 4.097002 -0.956056 0.723806 18 1 0 3.487769 -1.621573 -0.810531 19 1 0 4.087901 0.052792 -0.742622 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5085590 0.6979815 0.6696673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 435.8739425559 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 9.00D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.456368235 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0060 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16503 -19.13243 -19.12633 -10.33011 -10.29624 Alpha occ. eigenvalues -- -10.23210 -10.22639 -10.19761 -10.17258 -1.05291 Alpha occ. eigenvalues -- -1.03037 -0.98993 -0.80406 -0.76660 -0.74669 Alpha occ. eigenvalues -- -0.63846 -0.58506 -0.54819 -0.50884 -0.49042 Alpha occ. eigenvalues -- -0.48011 -0.47506 -0.45910 -0.43629 -0.43357 Alpha occ. eigenvalues -- -0.41636 -0.40472 -0.39612 -0.39247 -0.36338 Alpha occ. eigenvalues -- -0.35775 -0.34779 -0.29904 -0.28212 -0.27298 Alpha virt. eigenvalues -- -0.05517 -0.03905 -0.00854 0.00948 0.02287 Alpha virt. eigenvalues -- 0.03121 0.03572 0.03898 0.04486 0.05245 Alpha virt. eigenvalues -- 0.05785 0.06442 0.07014 0.07566 0.07873 Alpha virt. eigenvalues -- 0.08647 0.09116 0.10406 0.10798 0.11401 Alpha virt. eigenvalues -- 0.12867 0.13315 0.13944 0.15205 0.15706 Alpha virt. eigenvalues -- 0.17038 0.17675 0.17883 0.18661 0.18960 Alpha virt. eigenvalues -- 0.19791 0.19860 0.20460 0.20776 0.21368 Alpha virt. eigenvalues -- 0.22338 0.23319 0.23752 0.23766 0.25462 Alpha virt. eigenvalues -- 0.26217 0.26699 0.27318 0.28933 0.29292 Alpha virt. eigenvalues -- 0.30048 0.31578 0.32376 0.33441 0.34142 Alpha virt. eigenvalues -- 0.35488 0.37453 0.38524 0.39245 0.40030 Alpha virt. eigenvalues -- 0.40159 0.40914 0.41447 0.43705 0.45729 Alpha virt. eigenvalues -- 0.45961 0.48069 0.49394 0.49817 0.50596 Alpha virt. eigenvalues -- 0.51870 0.53891 0.54783 0.55830 0.57447 Alpha virt. eigenvalues -- 0.58725 0.58841 0.59280 0.60492 0.62234 Alpha virt. eigenvalues -- 0.62773 0.63554 0.65112 0.65391 0.66352 Alpha virt. eigenvalues -- 0.69382 0.69705 0.70439 0.71777 0.71795 Alpha virt. eigenvalues -- 0.72861 0.74368 0.78609 0.80941 0.81867 Alpha virt. eigenvalues -- 0.84648 0.85854 0.87128 0.90202 0.91264 Alpha virt. eigenvalues -- 0.92829 0.94125 0.97368 1.01450 1.02466 Alpha virt. eigenvalues -- 1.03323 1.04099 1.05659 1.07194 1.09442 Alpha virt. eigenvalues -- 1.10647 1.11764 1.13566 1.15586 1.16681 Alpha virt. eigenvalues -- 1.17582 1.18405 1.19835 1.20366 1.22118 Alpha virt. eigenvalues -- 1.22632 1.23086 1.24773 1.26402 1.26741 Alpha virt. eigenvalues -- 1.27615 1.31422 1.33980 1.34123 1.39043 Alpha virt. eigenvalues -- 1.40750 1.43207 1.44574 1.47957 1.53143 Alpha virt. eigenvalues -- 1.54350 1.54549 1.58624 1.59762 1.61312 Alpha virt. eigenvalues -- 1.65673 1.67076 1.71041 1.71171 1.73099 Alpha virt. eigenvalues -- 1.74127 1.78388 1.79032 1.82807 1.84187 Alpha virt. eigenvalues -- 1.84611 1.88114 1.88750 1.91187 1.94981 Alpha virt. eigenvalues -- 1.97446 1.99491 2.05437 2.09958 2.14655 Alpha virt. eigenvalues -- 2.17672 2.18353 2.20109 2.20616 2.21681 Alpha virt. eigenvalues -- 2.23456 2.28462 2.29832 2.30316 2.33335 Alpha virt. eigenvalues -- 2.33861 2.34505 2.36404 2.38550 2.41484 Alpha virt. eigenvalues -- 2.43787 2.45224 2.45599 2.47391 2.52285 Alpha virt. eigenvalues -- 2.53347 2.55699 2.63248 2.64646 2.66831 Alpha virt. eigenvalues -- 2.67065 2.74525 2.75742 2.77774 2.78942 Alpha virt. eigenvalues -- 2.80972 2.84738 2.86843 2.89566 2.91071 Alpha virt. eigenvalues -- 3.06567 3.13270 3.14065 3.15348 3.21108 Alpha virt. eigenvalues -- 3.22809 3.23755 3.24816 3.26143 3.28056 Alpha virt. eigenvalues -- 3.31872 3.33950 3.34153 3.37383 3.40517 Alpha virt. eigenvalues -- 3.41471 3.41984 3.44346 3.46550 3.48256 Alpha virt. eigenvalues -- 3.48899 3.51496 3.53978 3.55295 3.57032 Alpha virt. eigenvalues -- 3.58444 3.59859 3.61090 3.65244 3.68867 Alpha virt. eigenvalues -- 3.71835 3.81841 3.84292 3.95947 3.99878 Alpha virt. eigenvalues -- 4.13364 4.18064 4.19363 4.22299 4.23717 Alpha virt. eigenvalues -- 4.24462 4.24961 4.31962 4.40858 4.42331 Alpha virt. eigenvalues -- 5.00435 5.04980 5.07769 5.20925 5.25361 Alpha virt. eigenvalues -- 5.30757 5.53140 5.82973 5.87877 6.76687 Alpha virt. eigenvalues -- 6.80485 6.83331 6.86362 6.93860 6.96946 Alpha virt. eigenvalues -- 6.97743 7.02881 7.08354 7.17482 7.19612 Alpha virt. eigenvalues -- 7.22461 7.24211 7.40965 7.46439 23.78270 Alpha virt. eigenvalues -- 23.85232 23.87647 23.93495 24.00705 24.06864 Alpha virt. eigenvalues -- 49.94574 49.96210 49.99048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.712989 0.077192 -0.128464 -0.187404 -0.003816 -0.003301 2 C 0.077192 5.076324 -0.443258 0.310015 -0.036855 0.018368 3 C -0.128464 -0.443258 7.676084 -1.231825 -0.099117 -0.137085 4 C -0.187404 0.310015 -1.231825 6.138044 0.322567 -0.144074 5 O -0.003816 -0.036855 -0.099117 0.322567 8.214419 0.188303 6 C -0.003301 0.018368 -0.137085 -0.144074 0.188303 5.154328 7 C 0.001445 0.006137 -0.029153 0.054467 -0.061674 0.114859 8 H 0.000007 -0.000068 0.000984 0.002759 0.009127 -0.042079 9 H 0.000073 0.000076 0.003229 -0.004541 -0.000577 -0.035502 10 H -0.000072 0.000186 -0.001862 0.000359 -0.001768 -0.040098 11 H 0.000610 0.000974 0.012386 -0.014228 -0.032745 0.420928 12 H -0.000127 -0.001329 0.000844 0.008026 -0.040823 0.420602 13 O -0.001622 -0.011406 -0.054485 0.509712 -0.068748 -0.045491 14 H 0.000442 -0.034347 0.473924 -0.086220 0.001719 -0.004378 15 H 0.012811 -0.015977 0.378058 -0.052669 0.003121 0.007492 16 O -0.095886 0.516277 -0.097787 -0.007080 0.000867 -0.006681 17 H 0.444043 -0.058979 -0.003927 0.001311 0.000030 0.000031 18 H 0.359274 -0.009956 -0.000410 0.010274 -0.000162 0.000066 19 H 0.373368 -0.021058 0.015410 -0.008366 0.000023 -0.000132 7 8 9 10 11 12 1 C 0.001445 0.000007 0.000073 -0.000072 0.000610 -0.000127 2 C 0.006137 -0.000068 0.000076 0.000186 0.000974 -0.001329 3 C -0.029153 0.000984 0.003229 -0.001862 0.012386 0.000844 4 C 0.054467 0.002759 -0.004541 0.000359 -0.014228 0.008026 5 O -0.061674 0.009127 -0.000577 -0.001768 -0.032745 -0.040823 6 C 0.114859 -0.042079 -0.035502 -0.040098 0.420928 0.420602 7 C 5.200482 0.407416 0.410741 0.416984 -0.042827 -0.043900 8 H 0.407416 0.554293 -0.027169 -0.026810 -0.003085 -0.003406 9 H 0.410741 -0.027169 0.560786 -0.029871 0.007156 -0.007276 10 H 0.416984 -0.026810 -0.029871 0.555421 -0.007017 0.007276 11 H -0.042827 -0.003085 0.007156 -0.007017 0.560972 -0.040091 12 H -0.043900 -0.003406 -0.007276 0.007276 -0.040091 0.570801 13 O 0.007836 0.000261 -0.000047 -0.000129 0.002253 0.001842 14 H 0.000007 0.000000 0.000000 0.000002 -0.000004 0.000052 15 H -0.000698 -0.000001 -0.000020 0.000006 -0.000020 -0.000022 16 O 0.001499 0.000001 0.000011 -0.000015 0.000341 0.000002 17 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001622 0.000442 0.012811 -0.095886 0.444043 0.359274 2 C -0.011406 -0.034347 -0.015977 0.516277 -0.058979 -0.009956 3 C -0.054485 0.473924 0.378058 -0.097787 -0.003927 -0.000410 4 C 0.509712 -0.086220 -0.052669 -0.007080 0.001311 0.010274 5 O -0.068748 0.001719 0.003121 0.000867 0.000030 -0.000162 6 C -0.045491 -0.004378 0.007492 -0.006681 0.000031 0.000066 7 C 0.007836 0.000007 -0.000698 0.001499 -0.000002 0.000004 8 H 0.000261 0.000000 -0.000001 0.000001 0.000000 0.000000 9 H -0.000047 0.000000 -0.000020 0.000011 0.000000 0.000000 10 H -0.000129 0.000002 0.000006 -0.000015 0.000000 0.000000 11 H 0.002253 -0.000004 -0.000020 0.000341 0.000000 0.000000 12 H 0.001842 0.000052 -0.000022 0.000002 0.000000 0.000000 13 O 8.064021 -0.006091 0.005842 -0.002668 0.000047 -0.000069 14 H -0.006091 0.521419 -0.035525 0.000923 -0.000096 0.000003 15 H 0.005842 -0.035525 0.539778 -0.001004 0.000005 0.000954 16 O -0.002668 0.000923 -0.001004 8.091772 0.003202 0.002199 17 H 0.000047 -0.000096 0.000005 0.003202 0.502601 -0.023276 18 H -0.000069 0.000003 0.000954 0.002199 -0.023276 0.551305 19 H 0.000038 0.001134 -0.000108 0.002556 -0.022783 -0.029313 19 1 C 0.373368 2 C -0.021058 3 C 0.015410 4 C -0.008366 5 O 0.000023 6 C -0.000132 7 C -0.000011 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000038 14 H 0.001134 15 H -0.000108 16 O 0.002556 17 H -0.022783 18 H -0.029313 19 H 0.549356 Mulliken charges: 1 1 C -0.561561 2 C 0.627686 3 C -0.333546 4 C 0.378870 5 O -0.393891 6 C 0.133844 7 C -0.443611 8 H 0.127771 9 H 0.122931 10 H 0.127406 11 H 0.134397 12 H 0.127529 13 O -0.401094 14 H 0.167037 15 H 0.157977 16 O -0.408529 17 H 0.157792 18 H 0.139106 19 H 0.139887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.124776 2 C 0.627686 3 C -0.008532 4 C 0.378870 5 O -0.393891 6 C 0.395770 7 C -0.065504 13 O -0.401094 16 O -0.408529 Electronic spatial extent (au): = 1801.6515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8182 Y= -1.9296 Z= -3.2316 Tot= 3.8518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9548 YY= -59.3142 ZZ= -56.4194 XY= -1.1857 XZ= -7.2753 YZ= -1.3098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6080 YY= -7.7514 ZZ= -4.8566 XY= -1.1857 XZ= -7.2753 YZ= -1.3098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6636 YYY= -9.4637 ZZZ= -3.9761 XYY= 5.4703 XXY= -1.0065 XXZ= -3.6130 XZZ= -5.3994 YZZ= 2.3344 YYZ= -1.8873 XYZ= 0.6533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1730.0029 YYYY= -299.4962 ZZZZ= -210.2973 XXXY= -20.3130 XXXZ= -16.5636 YYYX= -3.6853 YYYZ= -2.4845 ZZZX= -6.3605 ZZZY= 1.4286 XXYY= -359.7670 XXZZ= -359.4312 YYZZ= -77.4877 XXYZ= -5.7768 YYXZ= -1.5442 ZZXY= 1.1744 N-N= 4.358739425559D+02 E-N=-1.948684005337D+03 KE= 4.577229241484D+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 0.000612509 -0.000213351 0.019943191 2 6 -0.076365773 0.000104290 0.032152658 3 6 -0.013116136 0.020506450 0.016570934 4 6 -0.026644250 -0.052067333 0.090622546 5 8 -0.001882873 -0.042492297 -0.033016316 6 6 0.002588985 -0.000958475 -0.010912446 7 6 -0.000138815 -0.011543612 -0.018751100 8 1 -0.000472372 -0.001131038 0.000462337 9 1 0.000303157 0.002800689 0.001430345 10 1 0.000836612 0.002563549 0.001546607 11 1 0.000296823 -0.003913885 -0.004446993 12 1 -0.001058522 -0.003552997 -0.004194931 13 8 0.030028037 0.088251072 -0.044884539 14 1 0.000879046 -0.000415901 0.003014604 15 1 0.001904507 0.000598864 -0.004128288 16 8 0.075294139 0.001638720 -0.043982511 17 1 0.001164308 -0.000078288 0.002693310 18 1 0.002865359 -0.000023498 -0.001998138 19 1 0.002905260 -0.000072958 -0.002121270 ------------------------------------------------------------------- Cartesian Forces: Max 0.090622546 RMS 0.027060239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103396371 RMS 0.019685293 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00270 0.00369 0.00369 0.05007 0.05087 Eigenvalues --- 0.05720 0.05720 0.05774 0.06358 0.07243 Eigenvalues --- 0.07243 0.09244 0.10955 0.12847 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22020 0.22065 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 Eigenvalues --- 0.74643 RFO step: Lambda=-6.03269789D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.10985745 RMS(Int)= 0.00146678 Iteration 2 RMS(Cart)= 0.00194410 RMS(Int)= 0.00018594 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00018592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01852 0.00000 -0.04368 -0.04368 2.86649 R2 2.05980 -0.00199 0.00000 -0.00398 -0.00398 2.05582 R3 2.05980 0.00200 0.00000 0.00398 0.00398 2.06378 R4 2.05980 0.00213 0.00000 0.00426 0.00426 2.06406 R5 2.91018 -0.00894 0.00000 -0.02109 -0.02109 2.88908 R6 2.40940 -0.08720 0.00000 -0.08809 -0.08809 2.32131 R7 2.91018 -0.02248 0.00000 -0.05303 -0.05303 2.85715 R8 2.05980 0.00007 0.00000 0.00014 0.00014 2.05994 R9 2.05980 0.00249 0.00000 0.00496 0.00496 2.06476 R10 2.83459 -0.08489 0.00000 -0.18013 -0.18013 2.65446 R11 2.40940 -0.10340 0.00000 -0.10446 -0.10446 2.30494 R12 2.83459 -0.03471 0.00000 -0.07365 -0.07365 2.76094 R13 2.91018 -0.01227 0.00000 -0.02894 -0.02894 2.88123 R14 2.05980 -0.00014 0.00000 -0.00028 -0.00028 2.05952 R15 2.05980 -0.00005 0.00000 -0.00010 -0.00010 2.05970 R16 2.05980 0.00054 0.00000 0.00108 0.00108 2.06088 R17 2.05980 0.00068 0.00000 0.00135 0.00135 2.06116 R18 2.05980 0.00058 0.00000 0.00116 0.00116 2.06096 A1 1.91063 -0.00327 0.00000 -0.01104 -0.01101 1.89962 A2 1.91063 0.00196 0.00000 0.00675 0.00676 1.91739 A3 1.91063 0.00208 0.00000 0.00716 0.00717 1.91781 A4 1.91063 0.00122 0.00000 0.00559 0.00561 1.91625 A5 1.91063 0.00112 0.00000 0.00516 0.00518 1.91581 A6 1.91063 -0.00311 0.00000 -0.01363 -0.01363 1.89700 A7 2.09440 -0.01199 0.00000 -0.03148 -0.03149 2.06291 A8 2.09440 0.00546 0.00000 0.01434 0.01434 2.10874 A9 2.09440 0.00653 0.00000 0.01714 0.01713 2.11153 A10 1.91063 0.00779 0.00000 0.02435 0.02430 1.93493 A11 1.91063 0.00091 0.00000 0.00530 0.00544 1.91607 A12 1.91063 -0.00479 0.00000 -0.01425 -0.01452 1.89611 A13 1.91063 -0.00658 0.00000 -0.02714 -0.02710 1.88354 A14 1.91063 0.00249 0.00000 0.01710 0.01709 1.92773 A15 1.91063 0.00018 0.00000 -0.00536 -0.00531 1.90533 A16 2.09440 -0.03228 0.00000 -0.08478 -0.08481 2.00959 A17 2.09440 0.01903 0.00000 0.04999 0.04996 2.14436 A18 2.09440 0.01325 0.00000 0.03479 0.03476 2.12915 A19 2.09440 -0.03427 0.00000 -0.09002 -0.09002 2.00438 A20 1.91063 -0.01261 0.00000 -0.03828 -0.03801 1.87262 A21 1.91063 0.00004 0.00000 -0.01052 -0.01017 1.90046 A22 1.91063 0.00054 0.00000 -0.00746 -0.00709 1.90355 A23 1.91063 0.00780 0.00000 0.03104 0.03054 1.94118 A24 1.91063 0.00773 0.00000 0.03142 0.03097 1.94160 A25 1.91063 -0.00349 0.00000 -0.00621 -0.00710 1.90353 A26 1.91063 -0.00343 0.00000 -0.01415 -0.01408 1.89655 A27 1.91063 0.00430 0.00000 0.01664 0.01656 1.92719 A28 1.91063 0.00422 0.00000 0.01632 0.01624 1.92687 A29 1.91063 -0.00097 0.00000 -0.00499 -0.00493 1.90571 A30 1.91063 -0.00098 0.00000 -0.00512 -0.00505 1.90558 A31 1.91063 -0.00314 0.00000 -0.00870 -0.00892 1.90171 D1 3.14159 0.00017 0.00000 0.00227 0.00226 -3.13933 D2 0.00000 -0.00024 0.00000 -0.00304 -0.00304 -0.00304 D3 -1.04720 0.00085 0.00000 0.00649 0.00648 -1.04072 D4 2.09440 0.00045 0.00000 0.00118 0.00118 2.09557 D5 1.04720 -0.00048 0.00000 -0.00168 -0.00167 1.04552 D6 -2.09440 -0.00088 0.00000 -0.00699 -0.00697 -2.10137 D7 3.14159 0.00304 0.00000 0.02061 0.02051 -3.12108 D8 -1.04720 0.00031 0.00000 0.00553 0.00556 -1.04164 D9 1.04720 -0.00185 0.00000 -0.00652 -0.00646 1.04074 D10 0.00000 0.00345 0.00000 0.02591 0.02582 0.02582 D11 2.09440 0.00072 0.00000 0.01084 0.01087 2.10527 D12 -2.09440 -0.00144 0.00000 -0.00121 -0.00115 -2.09554 D13 -1.77631 0.00087 0.00000 0.00416 0.00393 -1.77238 D14 1.36528 0.00198 0.00000 0.01845 0.01825 1.38353 D15 2.41248 -0.00098 0.00000 -0.00063 -0.00059 2.41188 D16 -0.72912 0.00012 0.00000 0.01366 0.01373 -0.71539 D17 0.31808 0.00130 0.00000 0.01209 0.01223 0.33031 D18 -2.82351 0.00241 0.00000 0.02637 0.02655 -2.79696 D19 3.14159 -0.00037 0.00000 -0.00459 -0.00464 3.13695 D20 0.00000 -0.00147 0.00000 -0.01888 -0.01882 -0.01882 D21 3.05896 0.00015 0.00000 0.00172 0.00169 3.06065 D22 -1.12983 0.00200 0.00000 0.00985 0.01004 -1.11979 D23 0.96457 -0.00192 0.00000 -0.00876 -0.00891 0.95566 D24 3.14159 -0.00021 0.00000 -0.00156 -0.00156 3.14004 D25 -1.04720 -0.00088 0.00000 -0.00615 -0.00622 -1.05342 D26 1.04720 0.00050 0.00000 0.00338 0.00346 1.05066 D27 1.04720 0.00269 0.00000 0.01577 0.01612 1.06332 D28 3.14159 0.00202 0.00000 0.01118 0.01146 -3.13014 D29 -1.04720 0.00340 0.00000 0.02071 0.02114 -1.02606 D30 -1.04720 -0.00255 0.00000 -0.01488 -0.01524 -1.06244 D31 1.04720 -0.00321 0.00000 -0.01947 -0.01991 1.02729 D32 -3.14159 -0.00183 0.00000 -0.00994 -0.01022 3.13137 Item Value Threshold Converged? Maximum Force 0.103396 0.000450 NO RMS Force 0.019685 0.000300 NO Maximum Displacement 0.275348 0.001800 NO RMS Displacement 0.109735 0.001200 NO Predicted change in Energy=-3.199835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034650 0.035665 0.106203 2 6 0 -0.030289 0.036514 1.621695 3 6 0 1.284965 0.041586 2.401072 4 6 0 1.028233 0.012779 3.890777 5 8 0 1.160476 1.249721 4.543161 6 6 0 0.905041 1.215591 5.981279 7 6 0 1.207610 2.606162 6.528477 8 1 0 1.022316 2.606244 7.603192 9 1 0 2.250048 2.869032 6.344394 10 1 0 0.565675 3.349357 6.054119 11 1 0 -0.137196 0.944161 6.148153 12 1 0 1.546670 0.462783 6.439073 13 8 0 0.741879 -1.008277 4.493415 14 1 0 1.869376 -0.842044 2.144313 15 1 0 1.849161 0.936586 2.128149 16 8 0 -1.111160 0.038803 2.205340 17 1 0 -0.978975 0.034232 -0.288865 18 1 0 0.566342 0.923457 -0.242838 19 1 0 0.568195 -0.851429 -0.242239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516883 0.000000 3 C 2.613378 1.528838 0.000000 4 C 3.912892 2.503949 1.511940 0.000000 5 O 4.735822 3.380053 2.462445 1.404677 0.000000 6 C 6.055273 4.612054 3.786888 2.414981 1.461026 7 C 7.016331 5.675561 4.859888 3.703414 2.404919 8 H 7.986752 6.594679 5.805903 4.528589 3.350079 9 H 7.200762 5.960451 4.947285 3.958693 2.655894 10 H 6.829366 5.565652 4.980309 4.003343 2.654289 11 H 6.112287 4.617799 4.108260 2.705816 2.086461 12 H 6.524866 5.086810 4.068335 2.639146 2.088755 13 O 4.564824 3.151921 2.403134 1.219724 2.297010 14 H 2.879320 2.157248 1.090075 2.118580 3.260750 15 H 2.862233 2.144519 1.092625 2.152719 2.530736 16 O 2.391499 1.228384 2.404107 2.723669 3.477364 17 H 1.087896 2.133132 3.515855 4.636674 5.422466 18 H 1.092108 2.149214 2.878258 4.257868 4.833759 19 H 1.092254 2.149623 2.880682 4.247389 5.259818 6 7 8 9 10 6 C 0.000000 7 C 1.524684 0.000000 8 H 2.139689 1.090571 0.000000 9 H 2.162119 1.090717 1.777907 0.000000 10 H 2.161812 1.090612 1.777742 1.775411 0.000000 11 H 1.089853 2.171497 2.494820 3.072877 2.507556 12 H 1.089946 2.171872 2.494904 2.508733 3.072922 13 O 2.680663 4.174033 4.776413 4.553484 4.632042 14 H 4.459385 5.616846 6.512109 5.617622 5.878270 15 H 3.976911 4.749943 5.783383 4.655296 4.783517 16 O 4.439325 5.536925 6.346674 6.036528 5.346460 17 H 6.652807 7.607373 8.538441 7.903341 7.321846 18 H 6.240168 7.006670 8.037404 7.071899 6.748085 19 H 6.566447 7.629311 8.585600 7.749465 7.569064 11 12 13 14 15 11 H 0.000000 12 H 1.775321 0.000000 13 O 2.706094 2.568519 0.000000 14 H 4.821575 4.500186 2.610969 0.000000 15 H 4.483983 4.347419 3.256232 1.778819 0.000000 16 O 4.161015 5.016803 3.124966 3.108570 3.094426 17 H 6.555285 7.199145 5.188291 3.847248 3.828127 18 H 6.429631 6.769135 5.118056 3.242434 2.695807 19 H 6.675240 6.879281 4.741433 2.718233 3.233669 16 17 18 19 16 O 0.000000 17 H 2.497710 0.000000 18 H 3.096805 1.783492 0.000000 19 H 3.098934 1.783341 1.774887 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.458994 -0.679850 -0.236823 2 6 0 2.076218 -0.214078 0.177810 3 6 0 1.080467 0.159863 -0.920367 4 6 0 -0.228580 0.625852 -0.324370 5 8 0 -1.262434 -0.324982 -0.337807 6 6 0 -2.522486 0.130058 0.245118 7 6 0 -3.545505 -0.981183 0.037184 8 1 0 -4.496704 -0.664718 0.466621 9 1 0 -3.680837 -1.179648 -1.026752 10 1 0 -3.217145 -1.897248 0.529565 11 1 0 -2.368539 0.331254 1.305119 12 1 0 -2.832374 1.049998 -0.250525 13 8 0 -0.389253 1.748861 0.123695 14 1 0 1.483707 0.974324 -1.522292 15 1 0 0.920351 -0.712543 -1.558411 16 8 0 1.764687 -0.145211 1.364037 17 1 0 4.036195 -0.906178 0.657119 18 1 0 3.378185 -1.572564 -0.860707 19 1 0 3.958510 0.104017 -0.810456 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6115177 0.7489934 0.7167383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.1409143105 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.36D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001122 -0.002455 -0.006439 Ang= 0.80 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.490817749 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0045 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 0.000954573 -0.000257177 0.006921001 2 6 -0.032238428 -0.000801652 0.011714383 3 6 -0.003134444 0.010669529 0.005671652 4 6 -0.005231843 -0.004573508 0.038556654 5 8 -0.002846380 -0.029631966 -0.018570921 6 6 0.002781886 0.007344192 -0.003898599 7 6 -0.001487550 -0.007300255 -0.005236418 8 1 0.000268004 0.001576642 0.000933119 9 1 0.000149345 0.001044615 0.000924863 10 1 0.000178976 0.001058784 0.000945764 11 1 0.000020627 -0.001989369 -0.001131201 12 1 -0.000837535 -0.001533559 -0.001222817 13 8 0.008285964 0.024375059 -0.015395258 14 1 0.000854513 -0.000357063 -0.001281038 15 1 0.001478687 -0.000835290 -0.001658200 16 8 0.027348920 0.001190591 -0.014145564 17 1 0.000266761 -0.000005924 -0.000121960 18 1 0.001582540 -0.000556129 -0.001533833 19 1 0.001605384 0.000582482 -0.001471626 ------------------------------------------------------------------- Cartesian Forces: Max 0.038556654 RMS 0.010423174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038733320 RMS 0.007090264 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-02 DEPred=-3.20D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2385D-01 Trust test= 1.08D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00271 0.00369 0.00369 0.04915 0.05186 Eigenvalues --- 0.05556 0.05588 0.05745 0.06303 0.07192 Eigenvalues --- 0.07266 0.09467 0.10934 0.13047 0.13442 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.21805 0.22153 0.23088 0.24999 Eigenvalues --- 0.25000 0.25000 0.26179 0.28442 0.28519 Eigenvalues --- 0.28519 0.29125 0.30361 0.33267 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34861 0.71548 Eigenvalues --- 0.75176 RFO step: Lambda=-3.71875619D-03 EMin= 2.36823229D-03 Quartic linear search produced a step of 0.40376. Iteration 1 RMS(Cart)= 0.12189224 RMS(Int)= 0.00388034 Iteration 2 RMS(Cart)= 0.00953105 RMS(Int)= 0.00136313 Iteration 3 RMS(Cart)= 0.00001752 RMS(Int)= 0.00136309 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86649 -0.00360 -0.01764 0.01162 -0.00602 2.86047 R2 2.05582 -0.00020 -0.00161 0.00166 0.00005 2.05588 R3 2.06378 0.00081 0.00161 0.00075 0.00235 2.06614 R4 2.06406 0.00078 0.00172 0.00047 0.00219 2.06625 R5 2.88908 -0.00028 -0.00852 0.01272 0.00421 2.89329 R6 2.32131 -0.03078 -0.03557 -0.01293 -0.04850 2.27281 R7 2.85715 -0.00408 -0.02141 0.01555 -0.00586 2.85129 R8 2.05994 0.00105 0.00006 0.00410 0.00416 2.06410 R9 2.06476 0.00049 0.00200 -0.00112 0.00089 2.06565 R10 2.65446 -0.03873 -0.07273 -0.05141 -0.12414 2.53031 R11 2.30494 -0.02996 -0.04218 -0.00309 -0.04526 2.25968 R12 2.76094 -0.00875 -0.02974 0.00935 -0.02039 2.74055 R13 2.88123 -0.00435 -0.01169 -0.00181 -0.01350 2.86773 R14 2.05952 0.00030 -0.00011 0.00137 0.00126 2.06079 R15 2.05970 0.00005 -0.00004 0.00027 0.00023 2.05993 R16 2.06088 0.00087 0.00044 0.00281 0.00325 2.06413 R17 2.06116 0.00024 0.00055 0.00013 0.00067 2.06183 R18 2.06096 0.00020 0.00047 0.00010 0.00057 2.06152 A1 1.89962 0.00016 -0.00445 0.01367 0.00917 1.90878 A2 1.91739 0.00150 0.00273 0.00563 0.00833 1.92572 A3 1.91781 0.00140 0.00290 0.00437 0.00724 1.92504 A4 1.91625 -0.00029 0.00227 -0.00451 -0.00231 1.91394 A5 1.91581 -0.00025 0.00209 -0.00391 -0.00187 1.91394 A6 1.89700 -0.00251 -0.00550 -0.01530 -0.02080 1.87620 A7 2.06291 -0.00796 -0.01271 -0.02188 -0.03460 2.02831 A8 2.10874 0.00462 0.00579 0.01547 0.02126 2.13000 A9 2.11153 0.00334 0.00692 0.00641 0.01333 2.12486 A10 1.93493 0.00416 0.00981 0.01207 0.02180 1.95673 A11 1.91607 -0.00108 0.00220 -0.01326 -0.01123 1.90484 A12 1.89611 -0.00190 -0.00586 -0.00361 -0.00972 1.88639 A13 1.88354 -0.00125 -0.01094 0.02123 0.01032 1.89386 A14 1.92773 0.00062 0.00690 -0.00335 0.00359 1.93131 A15 1.90533 -0.00060 -0.00214 -0.01358 -0.01584 1.88949 A16 2.00959 -0.01661 -0.03424 -0.03138 -0.07259 1.93699 A17 2.14436 0.00724 0.02017 0.00583 0.01914 2.16349 A18 2.12915 0.00938 0.01403 0.02836 0.03522 2.16437 A19 2.00438 -0.00201 -0.03634 0.05213 0.01579 2.02017 A20 1.87262 -0.00016 -0.01535 0.03223 0.01689 1.88951 A21 1.90046 -0.00118 -0.00411 0.00328 -0.00077 1.89969 A22 1.90355 -0.00103 -0.00286 0.00278 -0.00005 1.90349 A23 1.94118 0.00175 0.01233 -0.00994 0.00215 1.94333 A24 1.94160 0.00193 0.01250 -0.00791 0.00435 1.94596 A25 1.90353 -0.00140 -0.00287 -0.01916 -0.02238 1.88115 A26 1.89655 0.00171 -0.00569 0.02815 0.02241 1.91896 A27 1.92719 0.00130 0.00669 -0.00393 0.00269 1.92989 A28 1.92687 0.00137 0.00656 -0.00284 0.00364 1.93052 A29 1.90571 -0.00162 -0.00199 -0.00853 -0.01056 1.89515 A30 1.90558 -0.00165 -0.00204 -0.00835 -0.01045 1.89513 A31 1.90171 -0.00117 -0.00360 -0.00466 -0.00835 1.89336 D1 -3.13933 0.00013 0.00091 0.00066 0.00158 -3.13775 D2 -0.00304 -0.00017 -0.00123 0.00123 0.00000 -0.00303 D3 -1.04072 0.00078 0.00262 0.00699 0.00964 -1.03108 D4 2.09557 0.00049 0.00048 0.00756 0.00806 2.10363 D5 1.04552 -0.00051 -0.00068 -0.00564 -0.00634 1.03919 D6 -2.10137 -0.00080 -0.00282 -0.00507 -0.00791 -2.10928 D7 -3.12108 0.00098 0.00828 -0.00224 0.00602 -3.11506 D8 -1.04164 0.00135 0.00224 0.02315 0.02529 -1.01635 D9 1.04074 -0.00117 -0.00261 -0.00333 -0.00581 1.03493 D10 0.02582 0.00127 0.01043 -0.00284 0.00756 0.03338 D11 2.10527 0.00164 0.00439 0.02255 0.02683 2.13210 D12 -2.09554 -0.00088 -0.00046 -0.00393 -0.00426 -2.09981 D13 -1.77238 0.00073 0.00159 0.12692 0.12786 -1.64453 D14 1.38353 0.00052 0.00737 -0.09218 -0.08425 1.29928 D15 2.41188 0.00036 -0.00024 0.12260 0.12169 2.53357 D16 -0.71539 0.00015 0.00554 -0.09650 -0.09042 -0.80581 D17 0.33031 0.00149 0.00494 0.12811 0.13256 0.46287 D18 -2.79696 0.00128 0.01072 -0.09099 -0.07955 -2.87651 D19 3.13695 -0.00078 -0.00187 -0.11470 -0.11708 3.01987 D20 -0.01882 -0.00059 -0.00760 0.10210 0.09501 0.07618 D21 3.06065 0.00035 0.00068 0.03783 0.03850 3.09915 D22 -1.11979 0.00169 0.00405 0.04647 0.05060 -1.06919 D23 0.95566 -0.00129 -0.00360 0.02687 0.02320 0.97886 D24 3.14004 -0.00010 -0.00063 -0.00048 -0.00111 3.13893 D25 -1.05342 -0.00024 -0.00251 0.00422 0.00168 -1.05174 D26 1.05066 0.00003 0.00140 -0.00602 -0.00463 1.04603 D27 1.06332 0.00043 0.00651 -0.01865 -0.01201 1.05131 D28 -3.13014 0.00029 0.00463 -0.01396 -0.00922 -3.13936 D29 -1.02606 0.00056 0.00854 -0.02419 -0.01553 -1.04159 D30 -1.06244 -0.00035 -0.00615 0.01833 0.01207 -1.05037 D31 1.02729 -0.00049 -0.00804 0.02303 0.01486 1.04215 D32 3.13137 -0.00021 -0.00413 0.01279 0.00855 3.13992 Item Value Threshold Converged? Maximum Force 0.038733 0.000450 NO RMS Force 0.007090 0.000300 NO Maximum Displacement 0.388738 0.001800 NO RMS Displacement 0.128657 0.001200 NO Predicted change in Energy=-6.468055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023856 0.135462 0.210622 2 6 0 -0.034638 0.082530 1.722262 3 6 0 1.309936 -0.014496 2.448114 4 6 0 1.142395 -0.098358 3.945276 5 8 0 1.229774 1.114344 4.506168 6 6 0 0.927627 1.176289 5.923225 7 6 0 1.136403 2.604444 6.391960 8 1 0 0.913188 2.683077 7.458303 9 1 0 2.169857 2.914190 6.229269 10 1 0 0.481258 3.286664 5.848407 11 1 0 -0.102704 0.854312 6.078093 12 1 0 1.577107 0.481925 6.456405 13 8 0 0.766405 -1.076297 4.521589 14 1 0 1.837064 -0.908487 2.107553 15 1 0 1.906659 0.859760 2.175255 16 8 0 -1.076283 0.121673 2.322246 17 1 0 -0.986203 0.206838 -0.187199 18 1 0 0.610062 0.998291 -0.116961 19 1 0 0.511256 -0.761235 -0.181718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513697 0.000000 3 C 2.585123 1.531064 0.000000 4 C 3.905565 2.521888 1.508839 0.000000 5 O 4.567730 3.226997 2.348678 1.338984 0.000000 6 C 5.876560 4.446387 3.693308 2.362865 1.450235 7 C 6.748524 5.434839 4.737392 3.645742 2.405271 8 H 7.733701 6.368939 5.704060 4.486677 3.358013 9 H 6.967837 5.761181 4.859402 3.917619 2.663133 10 H 6.474867 5.249543 4.811066 3.939210 2.660988 11 H 5.912697 4.424200 3.990881 2.647029 2.077033 12 H 6.445342 5.016907 4.047742 2.613709 2.079428 13 O 4.539182 3.133813 2.392100 1.195772 2.239163 14 H 2.824163 2.152634 1.092275 2.125111 3.195934 15 H 2.815908 2.139609 1.093094 2.152920 2.440521 16 O 2.381061 1.202720 2.393413 2.757747 3.327583 17 H 1.087923 2.137046 3.502302 4.658478 5.268948 18 H 1.093354 2.153369 2.845201 4.241201 4.665922 19 H 1.093414 2.152923 2.848075 4.227272 5.100033 6 7 8 9 10 6 C 0.000000 7 C 1.517540 0.000000 8 H 2.151066 1.092289 0.000000 9 H 2.158031 1.091072 1.772894 0.000000 10 H 2.158362 1.090912 1.772751 1.770638 0.000000 11 H 1.090521 2.167224 2.506272 3.070910 2.511992 12 H 1.090068 2.168746 2.507919 2.513733 3.071987 13 O 2.657953 4.145242 4.772706 4.561779 4.569155 14 H 4.442152 5.584599 6.510253 5.631353 5.781996 15 H 3.886641 4.627939 5.676449 4.552470 4.627492 16 O 4.253812 5.255730 6.074361 5.796585 4.987676 17 H 6.476099 7.317055 8.257914 7.646013 6.933059 18 H 6.051146 6.724791 7.766274 6.810158 6.390528 19 H 6.418543 7.411602 8.390158 7.573669 7.262837 11 12 13 14 15 11 H 0.000000 12 H 1.761692 0.000000 13 O 2.627795 2.613198 0.000000 14 H 4.757662 4.573110 2.646137 0.000000 15 H 4.389729 4.310408 3.248659 1.770910 0.000000 16 O 3.948545 4.925600 3.109299 3.097565 3.076414 17 H 6.360320 7.126269 5.185629 3.805348 3.791589 18 H 6.237584 6.664154 5.083749 3.176444 2.637159 19 H 6.494011 6.837117 4.720749 2.649569 3.182781 16 17 18 19 16 O 0.000000 17 H 2.512504 0.000000 18 H 3.092239 1.783086 0.000000 19 H 3.093484 1.783137 1.763487 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.355858 -0.702080 -0.280834 2 6 0 1.987840 -0.253233 0.186435 3 6 0 1.063098 0.326733 -0.887179 4 6 0 -0.258631 0.777012 -0.315446 5 8 0 -1.180677 -0.188094 -0.421650 6 6 0 -2.446172 0.074514 0.236180 7 6 0 -3.377159 -1.091390 -0.041054 8 1 0 -4.340498 -0.922894 0.445446 9 1 0 -3.543932 -1.202257 -1.113590 10 1 0 -2.952708 -2.020956 0.340833 11 1 0 -2.268945 0.195392 1.305392 12 1 0 -2.855980 1.011411 -0.141350 13 8 0 -0.401159 1.769394 0.336271 14 1 0 1.550188 1.186194 -1.353157 15 1 0 0.911340 -0.437955 -1.653389 16 8 0 1.641360 -0.352057 1.333920 17 1 0 3.914728 -1.096164 0.565297 18 1 0 3.260536 -1.473245 -1.050017 19 1 0 3.900078 0.137203 -0.722402 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3701461 0.8051170 0.7578912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 454.7401379271 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 9.07D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998037 -0.062492 0.002896 -0.002824 Ang= -7.18 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.493871757 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0037 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 0.000899943 -0.000292021 0.000687178 2 6 0.000957051 -0.000857580 -0.000180035 3 6 0.009636418 -0.000301995 -0.000550436 4 6 -0.023196280 0.010899060 -0.010942736 5 8 0.007903438 0.005735019 0.006529009 6 6 -0.001011617 0.003316095 0.004009586 7 6 0.000710055 -0.002104141 -0.003858128 8 1 -0.000056456 -0.000483413 -0.000412272 9 1 0.000311410 0.000869194 0.000605737 10 1 -0.000191629 0.000732021 0.000414601 11 1 -0.000198755 -0.001095152 -0.001814264 12 1 0.000630369 -0.001076326 -0.001027805 13 8 0.006805743 -0.015710746 0.008278444 14 1 -0.000037020 0.000089857 -0.001962548 15 1 0.001069882 -0.000911041 -0.001062791 16 8 -0.005063817 0.001187841 0.001792395 17 1 -0.000071950 0.000013763 -0.000065034 18 1 0.000438817 -0.000267035 -0.000264901 19 1 0.000464396 0.000256600 -0.000176000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023196280 RMS 0.005074673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014697333 RMS 0.002683021 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.05D-03 DEPred=-6.47D-03 R= 4.72D-01 Trust test= 4.72D-01 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00367 0.00369 0.00572 0.04732 0.05020 Eigenvalues --- 0.05516 0.05577 0.05586 0.06225 0.07124 Eigenvalues --- 0.07137 0.09613 0.11003 0.13179 0.13541 Eigenvalues --- 0.15831 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16097 0.21721 0.22091 0.22168 0.24684 Eigenvalues --- 0.24999 0.25167 0.26130 0.28327 0.28519 Eigenvalues --- 0.28526 0.29138 0.32841 0.34168 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.35101 0.71785 Eigenvalues --- 0.79029 RFO step: Lambda=-9.00137696D-03 EMin= 2.36054287D-03 Quartic linear search produced a step of -0.30401. Iteration 1 RMS(Cart)= 0.15246868 RMS(Int)= 0.03353762 Iteration 2 RMS(Cart)= 0.03839211 RMS(Int)= 0.00891069 Iteration 3 RMS(Cart)= 0.00315746 RMS(Int)= 0.00871658 Iteration 4 RMS(Cart)= 0.00004439 RMS(Int)= 0.00871655 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00871655 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00871655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86047 -0.00012 0.00183 -0.01161 -0.00978 2.85069 R2 2.05588 0.00009 -0.00002 -0.00028 -0.00029 2.05558 R3 2.06614 0.00010 -0.00072 0.00281 0.00209 2.06823 R4 2.06625 0.00006 -0.00067 0.00261 0.00194 2.06819 R5 2.89329 0.00124 -0.00128 0.00412 0.00284 2.89613 R6 2.27281 0.00532 0.01474 -0.04724 -0.03250 2.24031 R7 2.85129 0.00263 0.00178 -0.00521 -0.00343 2.84787 R8 2.06410 0.00052 -0.00126 0.00480 0.00354 2.06764 R9 2.06565 0.00012 -0.00027 0.00171 0.00144 2.06709 R10 2.53031 0.00772 0.03774 -0.11336 -0.07562 2.45469 R11 2.25968 0.01470 0.01376 -0.03637 -0.02261 2.23707 R12 2.74055 -0.00206 0.00620 -0.03265 -0.02645 2.71409 R13 2.86773 -0.00183 0.00410 -0.02073 -0.01662 2.85111 R14 2.06079 0.00025 -0.00038 0.00163 0.00125 2.06203 R15 2.05993 0.00056 -0.00007 0.00145 0.00138 2.06131 R16 2.06413 -0.00042 -0.00099 0.00200 0.00102 2.06514 R17 2.06183 0.00045 -0.00020 0.00178 0.00157 2.06340 R18 2.06152 0.00037 -0.00017 0.00147 0.00130 2.06283 A1 1.90878 0.00011 -0.00279 0.00753 0.00473 1.91351 A2 1.92572 0.00024 -0.00253 0.00891 0.00637 1.93210 A3 1.92504 0.00014 -0.00220 0.00753 0.00532 1.93037 A4 1.91394 0.00003 0.00070 -0.00009 0.00060 1.91453 A5 1.91394 0.00006 0.00057 0.00032 0.00087 1.91482 A6 1.87620 -0.00059 0.00632 -0.02468 -0.01835 1.85785 A7 2.02831 -0.00427 0.01052 -0.04777 -0.03731 1.99100 A8 2.13000 0.00096 -0.00646 0.02341 0.01689 2.14688 A9 2.12486 0.00330 -0.00405 0.02423 0.02011 2.14497 A10 1.95673 -0.00126 -0.00663 0.01935 0.01269 1.96942 A11 1.90484 -0.00040 0.00341 -0.01408 -0.01071 1.89414 A12 1.88639 0.00001 0.00296 -0.01093 -0.00812 1.87827 A13 1.89386 0.00129 -0.00314 0.01108 0.00798 1.90184 A14 1.93131 0.00131 -0.00109 0.01591 0.01480 1.94612 A15 1.88949 -0.00099 0.00481 -0.02333 -0.01862 1.87087 A16 1.93699 0.00014 0.02207 -0.04134 -0.06349 1.87350 A17 2.16349 0.00025 -0.00582 0.05748 0.00789 2.17138 A18 2.16437 0.00142 -0.01071 0.07368 0.01650 2.18087 A19 2.02017 0.00156 -0.00480 0.00570 0.00090 2.02107 A20 1.88951 -0.00191 -0.00513 -0.00051 -0.00555 1.88396 A21 1.89969 -0.00081 0.00023 -0.01427 -0.01398 1.88572 A22 1.90349 -0.00027 0.00002 -0.00882 -0.00875 1.89474 A23 1.94333 0.00197 -0.00065 0.01908 0.01833 1.96166 A24 1.94596 0.00148 -0.00132 0.01908 0.01768 1.96363 A25 1.88115 -0.00053 0.00680 -0.01580 -0.00932 1.87184 A26 1.91896 -0.00124 -0.00681 0.00896 0.00217 1.92113 A27 1.92989 0.00143 -0.00082 0.01300 0.01213 1.94202 A28 1.93052 0.00098 -0.00111 0.01122 0.01007 1.94059 A29 1.89515 -0.00031 0.00321 -0.01302 -0.00980 1.88535 A30 1.89513 -0.00019 0.00318 -0.01316 -0.00995 1.88517 A31 1.89336 -0.00072 0.00254 -0.00813 -0.00570 1.88767 D1 -3.13775 0.00010 -0.00048 0.01033 0.00984 -3.12791 D2 -0.00303 -0.00011 0.00000 -0.01050 -0.01049 -0.01353 D3 -1.03108 0.00035 -0.00293 0.02064 0.01770 -1.01338 D4 2.10363 0.00014 -0.00245 -0.00019 -0.00263 2.10101 D5 1.03919 -0.00014 0.00193 0.00040 0.00231 1.04150 D6 -2.10928 -0.00035 0.00240 -0.02043 -0.01802 -2.12730 D7 -3.11506 0.00039 -0.00183 0.03479 0.03295 -3.08211 D8 -1.01635 0.00094 -0.00769 0.05158 0.04382 -0.97253 D9 1.03493 -0.00045 0.00177 0.00988 0.01170 1.04663 D10 0.03338 0.00061 -0.00230 0.05556 0.05327 0.08665 D11 2.13210 0.00116 -0.00816 0.07234 0.06414 2.19623 D12 -2.09981 -0.00024 0.00130 0.03065 0.03202 -2.06779 D13 -1.64453 -0.00430 -0.03887 -0.16654 -0.20110 -1.84563 D14 1.29928 0.00551 0.02561 0.31934 0.34055 1.63984 D15 2.53357 -0.00387 -0.03699 -0.16855 -0.20119 2.33238 D16 -0.80581 0.00594 0.02749 0.31733 0.34046 -0.46535 D17 0.46287 -0.00422 -0.04030 -0.15623 -0.19212 0.27075 D18 -2.87651 0.00559 0.02418 0.32965 0.34953 -2.52698 D19 3.01987 0.00420 0.03559 0.18542 0.21885 -3.04446 D20 0.07618 -0.00546 -0.02888 -0.29855 -0.32528 -0.24910 D21 3.09915 0.00003 -0.01170 0.03426 0.02255 3.12170 D22 -1.06919 0.00079 -0.01538 0.04862 0.03317 -1.03602 D23 0.97886 -0.00044 -0.00705 0.01665 0.00967 0.98853 D24 3.13893 -0.00018 0.00034 -0.00380 -0.00347 3.13546 D25 -1.05174 -0.00045 -0.00051 -0.00598 -0.00653 -1.05827 D26 1.04603 0.00023 0.00141 -0.00033 0.00110 1.04714 D27 1.05131 0.00085 0.00365 0.00261 0.00634 1.05765 D28 -3.13936 0.00058 0.00280 0.00042 0.00328 -3.13607 D29 -1.04159 0.00126 0.00472 0.00607 0.01091 -1.03067 D30 -1.05037 -0.00084 -0.00367 -0.00341 -0.00717 -1.05753 D31 1.04215 -0.00111 -0.00452 -0.00559 -0.01023 1.03193 D32 3.13992 -0.00043 -0.00260 0.00005 -0.00259 3.13733 Item Value Threshold Converged? Maximum Force 0.014697 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.538560 0.001800 NO RMS Displacement 0.166083 0.001200 NO Predicted change in Energy=-8.926810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118287 0.100565 0.172379 2 6 0 -0.134982 0.055799 1.658812 3 6 0 1.139002 0.065243 2.510659 4 6 0 0.857401 -0.062540 3.985616 5 8 0 1.046199 1.106893 4.518621 6 6 0 0.947021 1.164690 5.950263 7 6 0 1.222437 2.584986 6.378296 8 1 0 1.149595 2.669930 7.465379 9 1 0 2.224483 2.900987 6.081136 10 1 0 0.502686 3.276742 5.936681 11 1 0 -0.052716 0.831574 6.233521 12 1 0 1.657283 0.454948 6.376448 13 8 0 0.854668 -1.086342 4.579939 14 1 0 1.773652 -0.768725 2.196209 15 1 0 1.681650 0.987684 2.284486 16 8 0 -1.223474 0.043778 2.128389 17 1 0 -0.830243 0.104920 -0.360077 18 1 0 0.695501 0.991147 -0.095081 19 1 0 0.714568 -0.761357 -0.142805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508520 0.000000 3 C 2.551599 1.532569 0.000000 4 C 3.887630 2.532360 1.507025 0.000000 5 O 4.556703 3.267797 2.263970 1.298966 0.000000 6 C 5.933221 4.562557 3.616147 2.318182 1.436237 7 C 6.775316 5.523849 4.616783 3.587139 2.382060 8 H 7.800839 6.496156 5.597657 4.434019 3.337238 9 H 6.869632 5.763603 4.687006 3.878481 2.654916 10 H 6.592651 5.392704 4.738803 3.883721 2.648499 11 H 6.107459 4.640749 3.983360 2.584730 2.055309 12 H 6.401920 5.062374 3.919798 2.573652 2.061548 13 O 4.623591 3.288902 2.385145 1.183807 2.202436 14 H 2.755319 2.147444 1.094149 2.130772 3.072577 15 H 2.773460 2.135423 1.093856 2.162453 2.325805 16 O 2.372662 1.185522 2.393299 2.791171 3.463357 17 H 1.087767 2.135817 3.481468 4.664893 5.322281 18 H 1.094462 2.154233 2.800692 4.217649 4.628459 19 H 1.094441 2.152976 2.811456 4.189583 5.032816 6 7 8 9 10 6 C 0.000000 7 C 1.508743 0.000000 8 H 2.145311 1.092827 0.000000 9 H 2.159575 1.091905 1.767739 0.000000 10 H 2.158329 1.091601 1.767380 1.768233 0.000000 11 H 1.091181 2.172885 2.518448 3.080800 2.524962 12 H 1.090797 2.173972 2.519853 2.528247 3.080424 13 O 2.636942 4.104631 4.745769 4.475353 4.582701 14 H 4.302829 5.388977 6.322812 5.363087 5.654405 15 H 3.742851 4.418318 5.473088 4.286018 4.468588 16 O 4.535881 5.522855 6.404029 5.972961 5.285336 17 H 6.640947 7.467924 8.469757 7.657582 7.175396 18 H 6.053063 6.687496 7.757904 6.643112 6.453161 19 H 6.394465 7.347157 8.357479 7.377673 7.301459 11 12 13 14 15 11 H 0.000000 12 H 1.756807 0.000000 13 O 2.689996 2.499442 0.000000 14 H 4.711312 4.357215 2.574409 0.000000 15 H 4.315933 4.126568 3.202279 1.761031 0.000000 16 O 4.340899 5.149158 3.406750 3.106046 3.058606 17 H 6.678930 7.189651 5.353671 3.752082 3.752678 18 H 6.374676 6.564544 5.118312 3.083759 2.575819 19 H 6.616924 6.698416 4.735986 2.567625 3.144223 16 17 18 19 16 O 0.000000 17 H 2.520085 0.000000 18 H 3.086064 1.784241 0.000000 19 H 3.092341 1.784400 1.753258 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.359679 -0.661950 -0.400339 2 6 0 2.058282 -0.217089 0.219418 3 6 0 0.979687 0.166953 -0.799361 4 6 0 -0.279002 0.684114 -0.151771 5 8 0 -1.175845 -0.250694 -0.247261 6 6 0 -2.493329 0.098461 0.205622 7 6 0 -3.390492 -1.095238 -0.009991 8 1 0 -4.404153 -0.868842 0.329872 9 1 0 -3.441146 -1.366995 -1.066324 10 1 0 -3.033400 -1.963012 0.547725 11 1 0 -2.425065 0.382709 1.256915 12 1 0 -2.828454 0.977760 -0.346070 13 8 0 -0.510495 1.828975 0.040850 14 1 0 1.384113 0.940713 -1.458828 15 1 0 0.780075 -0.712974 -1.417749 16 8 0 1.875279 -0.194010 1.390503 17 1 0 4.065222 -0.929169 0.383268 18 1 0 3.200210 -1.519631 -1.061247 19 1 0 3.782135 0.133765 -1.021765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4660934 0.7835563 0.7365676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 455.1360464645 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.58D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998651 0.050838 -0.008470 -0.006308 Ang= 5.95 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.485111012 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0031 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 -0.001284933 -0.000933585 -0.005763362 2 6 0.037398965 0.002406410 -0.014889479 3 6 -0.013787780 -0.007140855 -0.015522311 4 6 0.046536022 0.000831011 -0.036903440 5 8 -0.011534449 0.039976814 0.022534789 6 6 -0.001028884 0.000696667 0.008627210 7 6 0.000061244 0.003052100 0.001571683 8 1 0.000037485 -0.000567665 -0.000387765 9 1 0.000128674 -0.000472391 -0.000061377 10 1 -0.000241725 -0.000240038 -0.000111283 11 1 -0.000325609 0.000872618 0.001012354 12 1 0.000940408 0.000360107 -0.000030549 13 8 -0.020180852 -0.037178870 0.020270392 14 1 -0.001341565 -0.000207287 0.001300690 15 1 -0.001010255 -0.000750215 0.002497749 16 8 -0.032633540 -0.000749124 0.015716292 17 1 -0.000118160 0.000064507 -0.001250188 18 1 -0.000797363 0.000070824 0.000838744 19 1 -0.000817683 -0.000091028 0.000549849 ------------------------------------------------------------------- Cartesian Forces: Max 0.046536022 RMS 0.014223047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051188220 RMS 0.009688395 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 8.76D-03 DEPred=-8.93D-03 R=-9.81D-01 Trust test=-9.81D-01 RLast= 8.11D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70737. Iteration 1 RMS(Cart)= 0.11872470 RMS(Int)= 0.01268327 Iteration 2 RMS(Cart)= 0.01832107 RMS(Int)= 0.00187904 Iteration 3 RMS(Cart)= 0.00053168 RMS(Int)= 0.00186420 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00186420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85069 0.00501 0.00692 0.00000 0.00692 2.85761 R2 2.05558 0.00072 0.00021 0.00000 0.00021 2.05579 R3 2.06823 -0.00057 -0.00148 0.00000 -0.00148 2.06675 R4 2.06819 -0.00053 -0.00137 0.00000 -0.00137 2.06682 R5 2.89613 0.00121 -0.00201 0.00000 -0.00201 2.89412 R6 2.24031 0.03620 0.02299 0.00000 0.02299 2.26330 R7 2.84787 0.01286 0.00242 0.00000 0.00242 2.85029 R8 2.06764 -0.00099 -0.00250 0.00000 -0.00250 2.06514 R9 2.06709 -0.00165 -0.00102 0.00000 -0.00102 2.06607 R10 2.45469 0.05119 0.05349 0.00000 0.05349 2.50818 R11 2.23707 0.04238 0.01599 0.00000 0.01599 2.25306 R12 2.71409 0.01076 0.01871 0.00000 0.01871 2.73281 R13 2.85111 0.00195 0.01176 0.00000 0.01176 2.86287 R14 2.06203 0.00029 -0.00088 0.00000 -0.00088 2.06115 R15 2.06131 0.00037 -0.00098 0.00000 -0.00098 2.06033 R16 2.06514 -0.00043 -0.00072 0.00000 -0.00072 2.06442 R17 2.06340 0.00000 -0.00111 0.00000 -0.00111 2.06229 R18 2.06283 0.00005 -0.00092 0.00000 -0.00092 2.06191 A1 1.91351 0.00172 -0.00334 0.00000 -0.00334 1.91017 A2 1.93210 -0.00130 -0.00451 0.00000 -0.00451 1.92759 A3 1.93037 -0.00078 -0.00377 0.00000 -0.00376 1.92660 A4 1.91453 -0.00032 -0.00042 0.00000 -0.00041 1.91412 A5 1.91482 -0.00045 -0.00062 0.00000 -0.00061 1.91420 A6 1.85785 0.00108 0.01298 0.00000 0.01298 1.87083 A7 1.99100 0.00677 0.02639 0.00000 0.02641 2.01740 A8 2.14688 -0.00168 -0.01195 0.00000 -0.01193 2.13495 A9 2.14497 -0.00508 -0.01423 0.00000 -0.01421 2.13076 A10 1.96942 0.00309 -0.00898 0.00000 -0.00897 1.96045 A11 1.89414 -0.00046 0.00757 0.00000 0.00759 1.90173 A12 1.87827 0.00002 0.00574 0.00000 0.00578 1.88406 A13 1.90184 -0.00165 -0.00565 0.00000 -0.00566 1.89619 A14 1.94612 -0.00232 -0.01047 0.00000 -0.01047 1.93565 A15 1.87087 0.00130 0.01317 0.00000 0.01320 1.88407 A16 1.87350 0.02110 0.04491 0.00000 0.05459 1.92809 A17 2.17138 -0.00542 -0.00558 0.00000 0.00411 2.17549 A18 2.18087 -0.00836 -0.01167 0.00000 -0.00199 2.17888 A19 2.02107 0.00886 -0.00064 0.00000 -0.00064 2.02043 A20 1.88396 0.00058 0.00393 0.00000 0.00391 1.88787 A21 1.88572 0.00089 0.00989 0.00000 0.00988 1.89560 A22 1.89474 -0.00035 0.00619 0.00000 0.00619 1.90093 A23 1.96166 -0.00134 -0.01297 0.00000 -0.01294 1.94872 A24 1.96363 -0.00048 -0.01250 0.00000 -0.01248 1.95115 A25 1.87184 0.00076 0.00659 0.00000 0.00666 1.87849 A26 1.92113 -0.00061 -0.00153 0.00000 -0.00153 1.91960 A27 1.94202 -0.00049 -0.00858 0.00000 -0.00857 1.93345 A28 1.94059 -0.00022 -0.00713 0.00000 -0.00711 1.93347 A29 1.88535 0.00044 0.00693 0.00000 0.00693 1.89228 A30 1.88517 0.00045 0.00704 0.00000 0.00704 1.89222 A31 1.88767 0.00048 0.00403 0.00000 0.00405 1.89172 D1 -3.12791 -0.00014 -0.00696 0.00000 -0.00696 -3.13487 D2 -0.01353 0.00030 0.00742 0.00000 0.00742 -0.00611 D3 -1.01338 -0.00024 -0.01252 0.00000 -0.01253 -1.02590 D4 2.10101 0.00019 0.00186 0.00000 0.00185 2.10286 D5 1.04150 -0.00021 -0.00164 0.00000 -0.00163 1.03987 D6 -2.12730 0.00023 0.01275 0.00000 0.01275 -2.11455 D7 -3.08211 0.00032 -0.02331 0.00000 -0.02331 -3.10542 D8 -0.97253 -0.00009 -0.03099 0.00000 -0.03097 -1.00350 D9 1.04663 0.00121 -0.00828 0.00000 -0.00829 1.03834 D10 0.08665 -0.00017 -0.03768 0.00000 -0.03769 0.04897 D11 2.19623 -0.00059 -0.04537 0.00000 -0.04535 2.15088 D12 -2.06779 0.00072 -0.02265 0.00000 -0.02267 -2.09046 D13 -1.84563 0.01034 0.14225 0.00000 0.14226 -1.70336 D14 1.63984 -0.00973 -0.24090 0.00000 -0.24089 1.39894 D15 2.33238 0.01006 0.14232 0.00000 0.14233 2.47470 D16 -0.46535 -0.01001 -0.24083 0.00000 -0.24083 -0.70618 D17 0.27075 0.01089 0.13590 0.00000 0.13589 0.40664 D18 -2.52698 -0.00918 -0.24725 0.00000 -0.24726 -2.77424 D19 -3.04446 -0.00978 -0.15481 0.00000 -0.15516 3.08356 D20 -0.24910 0.01120 0.23009 0.00000 0.23045 -0.01865 D21 3.12170 0.00032 -0.01595 0.00000 -0.01595 3.10575 D22 -1.03602 -0.00043 -0.02347 0.00000 -0.02345 -1.05947 D23 0.98853 0.00076 -0.00684 0.00000 -0.00686 0.98168 D24 3.13546 0.00042 0.00245 0.00000 0.00245 3.13791 D25 -1.05827 0.00026 0.00462 0.00000 0.00462 -1.05364 D26 1.04714 0.00039 -0.00078 0.00000 -0.00079 1.04635 D27 1.05765 -0.00026 -0.00449 0.00000 -0.00450 1.05315 D28 -3.13607 -0.00043 -0.00232 0.00000 -0.00233 -3.13841 D29 -1.03067 -0.00029 -0.00772 0.00000 -0.00774 -1.03841 D30 -1.05753 0.00007 0.00507 0.00000 0.00508 -1.05245 D31 1.03193 -0.00009 0.00723 0.00000 0.00725 1.03918 D32 3.13733 0.00005 0.00184 0.00000 0.00185 3.13917 Item Value Threshold Converged? Maximum Force 0.051188 0.000450 NO RMS Force 0.009688 0.000300 NO Maximum Displacement 0.385232 0.001800 NO RMS Displacement 0.118826 0.001200 NO Predicted change in Energy=-2.458921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049431 0.119351 0.192058 2 6 0 -0.064869 0.075982 1.699290 3 6 0 1.261783 0.010371 2.461651 4 6 0 1.061257 -0.080316 3.953817 5 8 0 1.179021 1.118242 4.511714 6 6 0 0.933143 1.175647 5.935640 7 6 0 1.162556 2.600122 6.397549 8 1 0 0.980732 2.678107 7.471932 9 1 0 2.189426 2.911153 6.198127 10 1 0 0.488789 3.287126 5.883164 11 1 0 -0.090681 0.850964 6.125436 12 1 0 1.600315 0.474805 6.438049 13 8 0 0.791900 -1.081873 4.541898 14 1 0 1.818826 -0.869354 2.129911 15 1 0 1.845162 0.897133 2.199614 16 8 0 -1.121478 0.104759 2.262499 17 1 0 -0.945336 0.171264 -0.245230 18 1 0 0.635322 0.987900 -0.121766 19 1 0 0.567720 -0.770461 -0.176483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512182 0.000000 3 C 2.575408 1.531504 0.000000 4 C 3.900576 2.524971 1.508308 0.000000 5 O 4.575279 3.247044 2.331734 1.327274 0.000000 6 C 5.906390 4.489092 3.678923 2.349782 1.446139 7 C 6.775057 5.472796 4.712532 3.628614 2.398462 8 H 7.772459 6.417766 5.683196 4.471299 3.351923 9 H 6.960359 5.775775 4.820406 3.906223 2.660722 10 H 6.528133 5.303092 4.800146 3.922979 2.657322 11 H 5.979955 4.493554 3.994881 2.628720 2.070671 12 H 6.445463 5.038624 4.017716 2.601951 2.074190 13 O 4.573326 3.186707 2.396083 1.192271 2.234117 14 H 2.804205 2.151139 1.092823 2.126764 3.167470 15 H 2.803547 2.138418 1.093317 2.155723 2.416286 16 O 2.378648 1.197688 2.393430 2.767516 3.373190 17 H 1.087877 2.136694 3.496350 4.660655 5.295108 18 H 1.093678 2.153626 2.832324 4.234723 4.667090 19 H 1.093715 2.152942 2.837459 4.216546 5.091176 6 7 8 9 10 6 C 0.000000 7 C 1.514966 0.000000 8 H 2.149382 1.092446 0.000000 9 H 2.158501 1.091316 1.771392 0.000000 10 H 2.158367 1.091113 1.771184 1.769950 0.000000 11 H 1.090714 2.168918 2.509866 3.073849 2.515824 12 H 1.090281 2.170310 2.511441 2.518016 3.074498 13 O 2.656852 4.139797 4.770556 4.543174 4.580287 14 H 4.410219 5.539015 6.467153 5.565964 5.756060 15 H 3.855806 4.581352 5.631735 4.490312 4.595689 16 O 4.342837 5.342499 6.178964 5.858934 5.082287 17 H 6.537631 7.380317 8.339579 7.671413 7.023000 18 H 6.067628 6.736372 7.787191 6.786397 6.431726 19 H 6.424867 7.411650 8.400086 7.537895 7.293118 11 12 13 14 15 11 H 0.000000 12 H 1.760310 0.000000 13 O 2.649981 2.583054 0.000000 14 H 4.750782 4.518247 2.630099 0.000000 15 H 4.377407 4.266455 3.242240 1.768058 0.000000 16 O 4.067142 4.998030 3.203869 3.100301 3.071281 17 H 6.463575 7.158120 5.244515 3.790088 3.780348 18 H 6.290736 6.650236 5.104727 3.149623 2.619305 19 H 6.540389 6.809476 4.733957 2.625737 3.171524 16 17 18 19 16 O 0.000000 17 H 2.514787 0.000000 18 H 3.090470 1.783428 0.000000 19 H 3.093224 1.783511 1.760511 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.367208 -0.682398 -0.311720 2 6 0 2.012582 -0.243871 0.197571 3 6 0 1.042224 0.276102 -0.867107 4 6 0 -0.264952 0.739033 -0.273828 5 8 0 -1.183572 -0.213704 -0.374253 6 6 0 -2.464543 0.082267 0.228103 7 6 0 -3.389733 -1.089349 -0.029698 8 1 0 -4.367974 -0.898024 0.417381 9 1 0 -3.525145 -1.247297 -1.101000 10 1 0 -2.985289 -2.004875 0.404773 11 1 0 -2.316591 0.250972 1.295485 12 1 0 -2.852135 1.006282 -0.201642 13 8 0 -0.434763 1.796433 0.250175 14 1 0 1.505678 1.116456 -1.389868 15 1 0 0.879066 -0.524201 -1.593906 16 8 0 1.711156 -0.310614 1.354784 17 1 0 3.969789 -1.037512 0.521507 18 1 0 3.257106 -1.479461 -1.052463 19 1 0 3.876219 0.150042 -0.805848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4025454 0.7956043 0.7487055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 454.4164464977 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.86D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015326 -0.002290 -0.001970 Ang= 1.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.035763 0.006171 0.004335 Ang= -4.19 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(RB3LYP) = -460.495428355 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0036 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 0.000131630 -0.000468452 -0.001059159 2 6 0.010968389 -0.000323756 -0.005186138 3 6 0.002878556 -0.001469813 -0.003005875 4 6 -0.001826132 0.006266249 -0.016468547 5 8 0.002168770 0.013189476 0.008815537 6 6 -0.001129069 0.002411564 0.005331049 7 6 0.000363264 -0.000618775 -0.002336453 8 1 -0.000027079 -0.000525480 -0.000406732 9 1 0.000270859 0.000472539 0.000404499 10 1 -0.000190068 0.000444942 0.000268224 11 1 -0.000306220 -0.000514218 -0.001036161 12 1 0.000670885 -0.000650316 -0.000731600 13 8 -0.001811403 -0.018499476 0.010088333 14 1 -0.000370526 0.000031725 -0.000947135 15 1 0.000559674 -0.000733557 0.000039277 16 8 -0.012452748 0.000922113 0.006461090 17 1 -0.000117703 0.000032788 -0.000393555 18 1 0.000114616 -0.000149620 0.000093047 19 1 0.000104305 0.000182067 0.000070299 ------------------------------------------------------------------- Cartesian Forces: Max 0.018499476 RMS 0.005010476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020924034 RMS 0.003534899 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00368 0.00370 0.04654 0.04757 0.05029 Eigenvalues --- 0.05296 0.05478 0.05572 0.06207 0.07103 Eigenvalues --- 0.07111 0.09736 0.10842 0.13139 0.13544 Eigenvalues --- 0.15785 0.15842 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.21510 0.21957 0.23185 0.24528 Eigenvalues --- 0.24990 0.25053 0.25518 0.28298 0.28494 Eigenvalues --- 0.28534 0.28581 0.31933 0.34758 0.34802 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.37460 0.73810 Eigenvalues --- 0.85107 RFO step: Lambda=-2.60426497D-03 EMin= 2.32392741D-03 Quartic linear search produced a step of -0.01023. Iteration 1 RMS(Cart)= 0.09945106 RMS(Int)= 0.00475128 Iteration 2 RMS(Cart)= 0.00638034 RMS(Int)= 0.00004640 Iteration 3 RMS(Cart)= 0.00002982 RMS(Int)= 0.00004441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85761 0.00129 0.00003 0.00056 0.00059 2.85820 R2 2.05579 0.00027 0.00000 0.00031 0.00031 2.05610 R3 2.06675 -0.00009 -0.00001 -0.00019 -0.00019 2.06656 R4 2.06682 -0.00012 -0.00001 -0.00022 -0.00023 2.06659 R5 2.89412 0.00110 -0.00001 0.00063 0.00062 2.89474 R6 2.26330 0.01405 0.00010 0.01693 0.01703 2.28033 R7 2.85029 0.00401 0.00001 0.00820 0.00821 2.85850 R8 2.06514 0.00007 -0.00001 -0.00040 -0.00041 2.06472 R9 2.06607 -0.00030 0.00000 -0.00051 -0.00051 2.06556 R10 2.50818 0.01733 0.00023 0.04581 0.04604 2.55422 R11 2.25306 0.02092 0.00007 0.02322 0.02329 2.27635 R12 2.73281 0.00157 0.00008 0.00066 0.00073 2.73354 R13 2.86287 -0.00078 0.00005 -0.00304 -0.00299 2.85988 R14 2.06115 0.00026 0.00000 0.00042 0.00042 2.06157 R15 2.06033 0.00049 0.00000 0.00109 0.00109 2.06142 R16 2.06442 -0.00043 0.00000 -0.00131 -0.00131 2.06311 R17 2.06229 0.00031 0.00000 0.00073 0.00073 2.06302 R18 2.06191 0.00027 0.00000 0.00064 0.00064 2.06254 A1 1.91017 0.00056 -0.00001 0.00133 0.00131 1.91149 A2 1.92759 -0.00021 -0.00002 -0.00180 -0.00182 1.92577 A3 1.92660 -0.00012 -0.00002 -0.00101 -0.00103 1.92557 A4 1.91412 -0.00007 0.00000 0.00158 0.00158 1.91570 A5 1.91420 -0.00008 0.00000 0.00155 0.00155 1.91575 A6 1.87083 -0.00010 0.00005 -0.00167 -0.00162 1.86921 A7 2.01740 -0.00104 0.00011 -0.00167 -0.00159 2.01582 A8 2.13495 0.00032 -0.00005 -0.00039 -0.00047 2.13448 A9 2.13076 0.00072 -0.00006 0.00189 0.00180 2.13256 A10 1.96045 -0.00035 -0.00004 0.00042 0.00037 1.96082 A11 1.90173 -0.00031 0.00003 -0.00129 -0.00127 1.90046 A12 1.88406 0.00015 0.00002 0.00191 0.00192 1.88597 A13 1.89619 0.00050 -0.00002 -0.00412 -0.00414 1.89205 A14 1.93565 0.00032 -0.00004 0.00666 0.00660 1.94225 A15 1.88407 -0.00034 0.00006 -0.00383 -0.00377 1.88030 A16 1.92809 0.00380 0.00009 0.01380 0.01380 1.94189 A17 2.17549 -0.00267 -0.00012 -0.00651 -0.00673 2.16876 A18 2.17888 -0.00107 -0.00015 -0.00615 -0.00639 2.17249 A19 2.02043 0.00323 0.00000 -0.00021 -0.00022 2.02022 A20 1.88787 -0.00117 0.00002 -0.01321 -0.01317 1.87471 A21 1.89560 -0.00033 0.00004 -0.00947 -0.00938 1.88622 A22 1.90093 -0.00028 0.00003 -0.00884 -0.00877 1.89216 A23 1.94872 0.00100 -0.00006 0.01151 0.01132 1.96004 A24 1.95115 0.00090 -0.00005 0.01096 0.01077 1.96192 A25 1.87849 -0.00017 0.00003 0.00808 0.00790 1.88639 A26 1.91960 -0.00108 -0.00001 -0.01212 -0.01212 1.90748 A27 1.93345 0.00087 -0.00004 0.00727 0.00721 1.94065 A28 1.93347 0.00063 -0.00003 0.00587 0.00581 1.93928 A29 1.89228 -0.00008 0.00003 -0.00165 -0.00161 1.89068 A30 1.89222 0.00001 0.00003 -0.00153 -0.00150 1.89072 A31 1.89172 -0.00037 0.00002 0.00205 0.00200 1.89372 D1 -3.13487 0.00002 -0.00003 0.00678 0.00675 -3.12812 D2 -0.00611 0.00001 0.00003 -0.00741 -0.00738 -0.01348 D3 -1.02590 0.00016 -0.00005 0.00846 0.00840 -1.01750 D4 2.10286 0.00016 0.00001 -0.00574 -0.00573 2.09713 D5 1.03987 -0.00017 -0.00001 0.00465 0.00464 1.04451 D6 -2.11455 -0.00018 0.00005 -0.00955 -0.00949 -2.12404 D7 -3.10542 0.00038 -0.00010 0.08092 0.08082 -3.02460 D8 -1.00350 0.00058 -0.00013 0.07514 0.07500 -0.92850 D9 1.03834 0.00010 -0.00003 0.07094 0.07090 1.10924 D10 0.04897 0.00039 -0.00016 0.09510 0.09495 0.14392 D11 2.15088 0.00060 -0.00019 0.08932 0.08913 2.24001 D12 -2.09046 0.00011 -0.00010 0.08512 0.08503 -2.00543 D13 -1.70336 -0.00036 0.00060 0.11593 0.11653 -1.58684 D14 1.39894 0.00136 -0.00102 0.14674 0.14572 1.54466 D15 2.47470 -0.00010 0.00060 0.12008 0.12067 2.59538 D16 -0.70618 0.00162 -0.00102 0.15089 0.14986 -0.55631 D17 0.40664 -0.00017 0.00058 0.12337 0.12396 0.53060 D18 -2.77424 0.00155 -0.00105 0.15419 0.15315 -2.62109 D19 3.08356 0.00062 -0.00065 -0.03422 -0.03487 3.04869 D20 -0.01865 -0.00106 0.00097 -0.06510 -0.06413 -0.08278 D21 3.10575 0.00013 -0.00007 0.02237 0.02230 3.12806 D22 -1.05947 0.00045 -0.00010 0.02286 0.02280 -1.03667 D23 0.98168 -0.00009 -0.00003 0.02235 0.02228 1.00396 D24 3.13791 -0.00001 0.00001 -0.00043 -0.00042 3.13749 D25 -1.05364 -0.00026 0.00002 -0.00569 -0.00570 -1.05934 D26 1.04635 0.00027 0.00000 0.00557 0.00559 1.05194 D27 1.05315 0.00055 -0.00002 0.01279 0.01285 1.06599 D28 -3.13841 0.00031 -0.00001 0.00753 0.00757 -3.13084 D29 -1.03841 0.00083 -0.00003 0.01879 0.01885 -1.01956 D30 -1.05245 -0.00058 0.00002 -0.01328 -0.01333 -1.06578 D31 1.03918 -0.00082 0.00003 -0.01854 -0.01861 1.02057 D32 3.13917 -0.00029 0.00001 -0.00728 -0.00733 3.13185 Item Value Threshold Converged? Maximum Force 0.020924 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.498647 0.001800 NO RMS Displacement 0.101082 0.001200 NO Predicted change in Energy=-1.518325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023242 0.111265 0.206217 2 6 0 -0.043050 0.169533 1.716133 3 6 0 1.294549 -0.004498 2.442117 4 6 0 1.126794 -0.096720 3.942608 5 8 0 1.206547 1.122502 4.520584 6 6 0 0.940037 1.162900 5.941774 7 6 0 1.098474 2.599170 6.391619 8 1 0 0.899338 2.665616 7.462998 9 1 0 2.112009 2.960770 6.207759 10 1 0 0.397373 3.253844 5.870922 11 1 0 -0.070312 0.786232 6.107475 12 1 0 1.638294 0.490847 6.442526 13 8 0 0.935662 -1.124132 4.541726 14 1 0 1.770615 -0.923153 2.091091 15 1 0 1.941361 0.832213 2.165893 16 8 0 -1.075040 0.368631 2.308987 17 1 0 -0.972255 0.258828 -0.207360 18 1 0 0.699721 0.881528 -0.174543 19 1 0 0.419658 -0.854453 -0.119654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512493 0.000000 3 C 2.574659 1.531833 0.000000 4 C 3.901499 2.529153 1.512653 0.000000 5 O 4.586564 3.214746 2.365988 1.351635 0.000000 6 C 5.902802 4.450763 3.706224 2.370272 1.446528 7 C 6.753146 5.391325 4.734564 3.642290 2.386001 8 H 7.742940 6.336007 5.700434 4.480556 3.336672 9 H 6.964275 5.710516 4.862213 3.930623 2.654364 10 H 6.488810 5.193190 4.814398 3.934047 2.649678 11 H 5.940470 4.434518 3.990357 2.626655 2.064382 12 H 6.453218 5.026824 4.045590 2.618484 2.068636 13 O 4.599495 3.258132 2.406395 1.204595 2.263004 14 H 2.770574 2.150334 1.092605 2.127349 3.225727 15 H 2.835362 2.139934 1.093047 2.164059 2.483704 16 O 2.386232 1.206698 2.402478 2.780888 3.265750 17 H 1.088042 2.138041 3.496780 4.664188 5.276985 18 H 1.093575 2.152510 2.825911 4.253268 4.728547 19 H 1.093594 2.152384 2.837345 4.192394 5.104836 6 7 8 9 10 6 C 0.000000 7 C 1.513385 0.000000 8 H 2.138676 1.091753 0.000000 9 H 2.162545 1.091701 1.770116 0.000000 10 H 2.161377 1.091452 1.769941 1.771815 0.000000 11 H 1.090936 2.175670 2.511921 3.082401 2.522657 12 H 1.090858 2.176930 2.513372 2.525874 3.082332 13 O 2.681542 4.160719 4.785116 4.565729 4.606864 14 H 4.457493 5.599381 6.518878 5.669953 5.798295 15 H 3.920368 4.657183 5.701447 4.571275 4.687796 16 O 4.229485 5.134914 5.978138 5.663646 4.814544 17 H 6.502774 7.301482 8.254083 7.613601 6.913141 18 H 6.127501 6.798807 7.845690 6.859416 6.501303 19 H 6.409479 7.401687 8.373625 7.579982 7.263993 11 12 13 14 15 11 H 0.000000 12 H 1.766026 0.000000 13 O 2.667030 2.591310 0.000000 14 H 4.737336 4.577324 2.596758 0.000000 15 H 4.425496 4.300927 3.237792 1.765236 0.000000 16 O 3.951250 4.946035 3.355054 3.132721 3.055169 17 H 6.400688 7.147712 5.301561 3.768725 3.801349 18 H 6.329754 6.694711 5.130451 3.088169 2.649857 19 H 6.458255 6.808606 4.697600 2.591755 3.222444 16 17 18 19 16 O 0.000000 17 H 2.520838 0.000000 18 H 3.095281 1.784470 0.000000 19 H 3.102960 1.784519 1.759283 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.390786 -0.560882 -0.340978 2 6 0 1.982776 -0.318282 0.155295 3 6 0 1.081083 0.485904 -0.786377 4 6 0 -0.251453 0.825339 -0.156100 5 8 0 -1.174500 -0.126486 -0.418650 6 6 0 -2.452800 0.039719 0.237679 7 6 0 -3.338776 -1.106716 -0.199432 8 1 0 -4.313697 -1.013345 0.282996 9 1 0 -3.488738 -1.099480 -1.280761 10 1 0 -2.906272 -2.067946 0.083841 11 1 0 -2.282057 0.043451 1.315164 12 1 0 -2.860904 1.011408 -0.043822 13 8 0 -0.457888 1.811785 0.503717 14 1 0 1.586117 1.418544 -1.048879 15 1 0 0.949815 -0.091622 -1.705063 16 8 0 1.586582 -0.753235 1.208844 17 1 0 3.938547 -1.148882 0.392541 18 1 0 3.370649 -1.089466 -1.298109 19 1 0 3.903290 0.390335 -0.509721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2633331 0.8139895 0.7483359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.0876831641 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.52D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995061 -0.099104 0.005556 -0.000804 Ang= -11.39 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496591785 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0039 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 -0.000472384 -0.000936111 0.000025650 2 6 0.000230514 0.002735787 -0.000003709 3 6 0.000349982 -0.002484400 0.000716301 4 6 -0.000333607 0.004595455 0.001537241 5 8 -0.000777014 -0.006132886 -0.004512876 6 6 0.000581751 0.001024978 0.000285940 7 6 -0.000365882 -0.000743819 0.000717253 8 1 0.000041859 0.000579716 0.000423519 9 1 -0.000044720 -0.000236144 0.000038562 10 1 -0.000018557 -0.000289035 -0.000008751 11 1 -0.000033800 0.000123721 0.000464696 12 1 -0.000030086 0.000259504 0.000634788 13 8 0.000566530 0.001644937 -0.000777876 14 1 -0.000198493 0.000229658 -0.000121179 15 1 -0.000107621 0.000406681 0.000565159 16 8 0.000474239 -0.000930039 0.000275559 17 1 0.000068053 0.000055553 -0.000343301 18 1 0.000117585 0.000030321 0.000123810 19 1 -0.000048349 0.000066125 -0.000040786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132886 RMS 0.001371525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005751330 RMS 0.000824165 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -1.16D-03 DEPred=-1.52D-03 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 4.2426D-01 1.2175D+00 Trust test= 7.66D-01 RLast= 4.06D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00237 0.00237 0.00237 0.00293 Eigenvalues --- 0.00366 0.00460 0.04575 0.04748 0.05109 Eigenvalues --- 0.05379 0.05401 0.05633 0.06221 0.07100 Eigenvalues --- 0.07105 0.09731 0.10961 0.13176 0.13480 Eigenvalues --- 0.15788 0.15967 0.16000 0.16001 0.16009 Eigenvalues --- 0.16067 0.21769 0.22039 0.23359 0.24681 Eigenvalues --- 0.25003 0.25119 0.25791 0.28219 0.28529 Eigenvalues --- 0.28553 0.28588 0.32732 0.34772 0.34804 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34826 0.40931 0.73553 Eigenvalues --- 0.83993 RFO step: Lambda=-6.47694216D-04 EMin= 1.96731085D-03 Quartic linear search produced a step of -0.09491. Iteration 1 RMS(Cart)= 0.10026513 RMS(Int)= 0.00531590 Iteration 2 RMS(Cart)= 0.00707976 RMS(Int)= 0.00075262 Iteration 3 RMS(Cart)= 0.00003076 RMS(Int)= 0.00075250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85820 0.00025 -0.00006 0.00110 0.00105 2.85924 R2 2.05610 0.00008 -0.00003 0.00039 0.00036 2.05646 R3 2.06656 0.00005 0.00002 0.00025 0.00027 2.06683 R4 2.06659 -0.00006 0.00002 -0.00008 -0.00006 2.06654 R5 2.89474 -0.00022 -0.00006 0.00028 0.00022 2.89496 R6 2.28033 -0.00042 -0.00162 0.00208 0.00046 2.28079 R7 2.85850 -0.00120 -0.00078 -0.00007 -0.00085 2.85765 R8 2.06472 -0.00024 0.00004 -0.00038 -0.00034 2.06438 R9 2.06556 0.00010 0.00005 0.00005 0.00010 2.06566 R10 2.55422 -0.00575 -0.00437 -0.00753 -0.01190 2.54232 R11 2.27635 -0.00188 -0.00221 0.00328 0.00107 2.27743 R12 2.73354 0.00250 -0.00007 0.00628 0.00621 2.73976 R13 2.85988 -0.00034 0.00028 -0.00332 -0.00304 2.85685 R14 2.06157 0.00006 -0.00004 0.00047 0.00043 2.06200 R15 2.06142 0.00011 -0.00010 0.00076 0.00066 2.06208 R16 2.06311 0.00044 0.00012 0.00096 0.00108 2.06420 R17 2.06302 -0.00012 -0.00007 0.00003 -0.00004 2.06298 R18 2.06254 -0.00016 -0.00006 -0.00011 -0.00017 2.06238 A1 1.91149 0.00055 -0.00012 0.00532 0.00519 1.91668 A2 1.92577 -0.00035 0.00017 -0.00236 -0.00219 1.92358 A3 1.92557 0.00004 0.00010 0.00040 0.00049 1.92607 A4 1.91570 -0.00010 -0.00015 -0.00033 -0.00048 1.91522 A5 1.91575 -0.00018 -0.00015 -0.00008 -0.00023 1.91552 A6 1.86921 0.00001 0.00015 -0.00316 -0.00301 1.86620 A7 2.01582 0.00027 0.00015 -0.00129 -0.00503 2.01079 A8 2.13448 0.00046 0.00004 0.00484 0.00095 2.13543 A9 2.13256 -0.00072 -0.00017 0.00034 -0.00371 2.12885 A10 1.96082 -0.00038 -0.00003 -0.00006 -0.00011 1.96071 A11 1.90046 0.00021 0.00012 0.00247 0.00258 1.90304 A12 1.88597 0.00007 -0.00018 -0.00341 -0.00361 1.88237 A13 1.89205 0.00044 0.00039 0.00558 0.00597 1.89802 A14 1.94225 -0.00045 -0.00063 -0.00490 -0.00554 1.93672 A15 1.88030 0.00015 0.00036 0.00047 0.00084 1.88114 A16 1.94189 0.00019 -0.00131 0.00089 -0.00047 1.94142 A17 2.16876 0.00008 0.00064 -0.00074 -0.00016 2.16860 A18 2.17249 -0.00027 0.00061 0.00007 0.00062 2.17311 A19 2.02022 0.00104 0.00002 0.00699 0.00701 2.02723 A20 1.87471 0.00107 0.00125 0.00298 0.00422 1.87893 A21 1.88622 -0.00008 0.00089 -0.00100 -0.00011 1.88610 A22 1.89216 0.00009 0.00083 0.00093 0.00176 1.89392 A23 1.96004 -0.00056 -0.00107 -0.00055 -0.00161 1.95842 A24 1.96192 -0.00067 -0.00102 -0.00068 -0.00169 1.96022 A25 1.88639 0.00020 -0.00075 -0.00161 -0.00235 1.88404 A26 1.90748 0.00094 0.00115 0.00387 0.00502 1.91250 A27 1.94065 -0.00036 -0.00068 0.00036 -0.00032 1.94033 A28 1.93928 -0.00043 -0.00055 -0.00037 -0.00092 1.93836 A29 1.89068 -0.00025 0.00015 -0.00248 -0.00233 1.88835 A30 1.89072 -0.00019 0.00014 -0.00192 -0.00178 1.88894 A31 1.89372 0.00028 -0.00019 0.00038 0.00020 1.89392 D1 -3.12812 -0.00015 -0.00064 -0.06124 -0.06192 3.09315 D2 -0.01348 0.00037 0.00070 0.09847 0.09921 0.08573 D3 -1.01750 -0.00014 -0.00080 -0.05972 -0.06056 -1.07806 D4 2.09713 0.00038 0.00054 0.09999 0.10057 2.19771 D5 1.04451 -0.00031 -0.00044 -0.06483 -0.06531 0.97920 D6 -2.12404 0.00021 0.00090 0.09488 0.09582 -2.02822 D7 -3.02460 -0.00009 -0.00767 0.11783 0.10997 -2.91463 D8 -0.92850 0.00036 -0.00712 0.12646 0.11914 -0.80936 D9 1.10924 0.00069 -0.00673 0.12647 0.11954 1.22878 D10 0.14392 -0.00063 -0.00901 -0.04176 -0.05057 0.09334 D11 2.24001 -0.00019 -0.00846 -0.03314 -0.04140 2.19862 D12 -2.00543 0.00015 -0.00807 -0.03312 -0.04099 -2.04642 D13 -1.58684 0.00037 -0.01106 0.10659 0.09553 -1.49130 D14 1.54466 0.00059 -0.01383 0.13036 0.11653 1.66119 D15 2.59538 0.00006 -0.01145 0.09980 0.08834 2.68371 D16 -0.55631 0.00028 -0.01422 0.12357 0.10933 -0.44698 D17 0.53060 -0.00014 -0.01176 0.09863 0.08687 0.61747 D18 -2.62109 0.00009 -0.01453 0.12240 0.10787 -2.51322 D19 3.04869 0.00067 0.00331 0.11560 0.11891 -3.11558 D20 -0.08278 0.00045 0.00609 0.09177 0.09786 0.01508 D21 3.12806 0.00013 -0.00212 0.04023 0.03811 -3.11701 D22 -1.03667 0.00002 -0.00216 0.04071 0.03855 -0.99812 D23 1.00396 0.00025 -0.00211 0.03877 0.03665 1.04061 D24 3.13749 -0.00005 0.00004 -0.00227 -0.00223 3.13527 D25 -1.05934 0.00003 0.00054 -0.00262 -0.00208 -1.06142 D26 1.05194 -0.00015 -0.00053 -0.00214 -0.00267 1.04927 D27 1.06599 -0.00030 -0.00122 -0.00262 -0.00384 1.06215 D28 -3.13084 -0.00022 -0.00072 -0.00297 -0.00370 -3.13453 D29 -1.01956 -0.00040 -0.00179 -0.00249 -0.00429 -1.02385 D30 -1.06578 0.00036 0.00127 0.00041 0.00168 -1.06410 D31 1.02057 0.00043 0.00177 0.00005 0.00183 1.02240 D32 3.13185 0.00026 0.00070 0.00054 0.00123 3.13308 Item Value Threshold Converged? Maximum Force 0.005751 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.314928 0.001800 NO RMS Displacement 0.099966 0.001200 NO Predicted change in Energy=-3.989466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039516 0.105206 0.196316 2 6 0 -0.018267 0.299443 1.695730 3 6 0 1.283634 -0.004580 2.443720 4 6 0 1.079144 -0.097406 3.939156 5 8 0 1.140950 1.116557 4.515701 6 6 0 0.991703 1.147567 5.957481 7 6 0 1.055972 2.593500 6.394084 8 1 0 0.939971 2.653901 7.478552 9 1 0 2.014426 3.043432 6.128208 10 1 0 0.258609 3.178393 5.932363 11 1 0 0.037000 0.682848 6.208915 12 1 0 1.786083 0.545157 6.401094 13 8 0 0.896685 -1.128311 4.536116 14 1 0 1.687302 -0.954162 2.084921 15 1 0 2.003721 0.779415 2.195345 16 8 0 -1.049299 0.535284 2.277159 17 1 0 -0.939500 0.296771 -0.238523 18 1 0 0.777918 0.781217 -0.244126 19 1 0 0.357450 -0.913306 -0.043341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513047 0.000000 3 C 2.571130 1.531948 0.000000 4 C 3.889824 2.528786 1.512204 0.000000 5 O 4.570895 3.156532 2.360172 1.345336 0.000000 6 C 5.931628 4.461152 3.709337 2.373024 1.449816 7 C 6.755525 5.337716 4.733627 3.642552 2.391005 8 H 7.767730 6.316860 5.703960 4.485129 3.343996 9 H 6.908023 5.595371 4.837342 3.941010 2.660072 10 H 6.511123 5.129725 4.832455 3.921353 2.652664 11 H 6.040284 4.529778 4.025338 2.616613 2.067313 12 H 6.460908 5.045444 4.026844 2.640793 2.073017 13 O 4.592403 3.308082 2.406371 1.205163 2.258210 14 H 2.721082 2.152199 1.092424 2.131214 3.239610 15 H 2.882495 2.137387 1.093098 2.159754 2.498418 16 O 2.387550 1.206942 2.400369 2.773590 3.185300 17 H 1.088234 2.142431 3.496794 4.656533 5.253852 18 H 1.093717 2.151524 2.845653 4.285156 4.785415 19 H 1.093564 2.153204 2.805186 4.128778 5.051641 6 7 8 9 10 6 C 0.000000 7 C 1.511778 0.000000 8 H 2.141349 1.092326 0.000000 9 H 2.160882 1.091680 1.769073 0.000000 10 H 2.159238 1.091363 1.769194 1.771853 0.000000 11 H 1.091164 2.173288 2.512446 3.080435 2.520582 12 H 1.091205 2.174585 2.514681 2.523486 3.080067 13 O 2.684945 4.162846 4.792174 4.602992 4.572127 14 H 4.460701 5.617239 6.532066 5.695256 5.824259 15 H 3.913233 4.671032 5.705922 4.537984 4.771354 16 O 4.252687 5.061371 5.958206 5.523385 4.696505 17 H 6.545523 7.297146 8.285030 7.536914 6.915131 18 H 6.216096 6.886763 7.948142 6.874096 6.645686 19 H 6.376467 7.363834 8.345248 7.515940 7.242983 11 12 13 14 15 11 H 0.000000 12 H 1.764987 0.000000 13 O 2.611055 2.658884 0.000000 14 H 4.733986 4.570237 2.581426 0.000000 15 H 4.470577 4.217887 3.216233 1.765674 0.000000 16 O 4.081730 5.004630 3.414277 3.121601 3.063858 17 H 6.532385 7.181574 5.310330 3.723347 3.849573 18 H 6.496181 6.725404 5.148894 3.043514 2.730130 19 H 6.460735 6.760092 4.616105 2.509914 3.253802 16 17 18 19 16 O 0.000000 17 H 2.529348 0.000000 18 H 3.123473 1.784445 0.000000 19 H 3.076049 1.784506 1.757417 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.407314 -0.491320 -0.322928 2 6 0 1.960003 -0.389799 0.106368 3 6 0 1.086585 0.527445 -0.755414 4 6 0 -0.243973 0.831989 -0.104545 5 8 0 -1.148732 -0.126672 -0.373449 6 6 0 -2.476245 0.076199 0.172922 7 6 0 -3.318068 -1.119055 -0.212008 8 1 0 -4.326616 -1.001383 0.190682 9 1 0 -3.393272 -1.215438 -1.296821 10 1 0 -2.895709 -2.041839 0.189434 11 1 0 -2.383987 0.184487 1.254773 12 1 0 -2.875972 1.010072 -0.225612 13 8 0 -0.465775 1.813468 0.558718 14 1 0 1.617042 1.467003 -0.926407 15 1 0 0.945868 0.042334 -1.724811 16 8 0 1.555238 -0.877726 1.133403 17 1 0 3.955503 -1.122142 0.374070 18 1 0 3.473959 -0.910201 -1.331052 19 1 0 3.863645 0.501792 -0.360003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2627802 0.8216122 0.7457477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.3516801373 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.33D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019336 0.002580 -0.000696 Ang= -2.24 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.495640187 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0039 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 0.000960826 0.006321694 -0.001175426 2 6 -0.004102016 -0.018145274 0.000974191 3 6 -0.000405859 0.004198012 -0.000270992 4 6 0.001380106 0.002208973 0.001375952 5 8 0.002330161 -0.002226263 -0.000752569 6 6 -0.002897977 -0.000440425 -0.000639892 7 6 0.000149689 0.000417619 0.000363146 8 1 0.000039838 -0.000044730 0.000049299 9 1 -0.000020394 -0.000019953 -0.000066993 10 1 0.000041708 -0.000221327 -0.000098787 11 1 0.000296995 0.000273442 0.000449205 12 1 0.000241375 -0.000018367 -0.000195650 13 8 0.000524132 0.000852610 -0.000643268 14 1 -0.001048459 0.000578231 0.000192067 15 1 0.001140872 0.000231653 0.001021354 16 8 0.001516544 0.005802044 -0.000739799 17 1 0.000116530 0.000193536 -0.000088508 18 1 0.000111811 -0.000066778 -0.001088551 19 1 -0.000375882 0.000105302 0.001335221 ------------------------------------------------------------------- Cartesian Forces: Max 0.018145274 RMS 0.002906863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608398 RMS 0.001093244 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 7 6 DE= 9.52D-04 DEPred=-3.99D-04 R=-2.39D+00 Trust test=-2.39D+00 RLast= 4.21D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79196. Iteration 1 RMS(Cart)= 0.07810771 RMS(Int)= 0.00321039 Iteration 2 RMS(Cart)= 0.00452829 RMS(Int)= 0.00012410 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00012401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85924 0.00020 -0.00083 0.00000 -0.00083 2.85841 R2 2.05646 -0.00004 -0.00029 0.00000 -0.00029 2.05618 R3 2.06683 0.00047 -0.00021 0.00000 -0.00021 2.06661 R4 2.06654 -0.00050 0.00004 0.00000 0.00004 2.06658 R5 2.89496 0.00074 -0.00017 0.00000 -0.00017 2.89479 R6 2.28079 -0.00052 -0.00036 0.00000 -0.00036 2.28042 R7 2.85765 -0.00049 0.00067 0.00000 0.00067 2.85832 R8 2.06438 -0.00095 0.00027 0.00000 0.00027 2.06465 R9 2.06566 0.00068 -0.00008 0.00000 -0.00008 2.06558 R10 2.54232 -0.00242 0.00943 0.00000 0.00943 2.55174 R11 2.27743 -0.00113 -0.00085 0.00000 -0.00085 2.27658 R12 2.73976 0.00008 -0.00492 0.00000 -0.00492 2.73483 R13 2.85685 0.00021 0.00240 0.00000 0.00240 2.85925 R14 2.06200 -0.00027 -0.00034 0.00000 -0.00034 2.06166 R15 2.06208 0.00010 -0.00052 0.00000 -0.00052 2.06156 R16 2.06420 0.00004 -0.00086 0.00000 -0.00086 2.06334 R17 2.06298 -0.00001 0.00003 0.00000 0.00003 2.06301 R18 2.06238 -0.00011 0.00013 0.00000 0.00013 2.06251 A1 1.91668 0.00015 -0.00411 0.00000 -0.00411 1.91257 A2 1.92358 0.00187 0.00173 0.00000 0.00173 1.92531 A3 1.92607 -0.00220 -0.00039 0.00000 -0.00039 1.92568 A4 1.91522 -0.00059 0.00038 0.00000 0.00038 1.91560 A5 1.91552 0.00053 0.00018 0.00000 0.00019 1.91570 A6 1.86620 0.00024 0.00238 0.00000 0.00238 1.86859 A7 2.01079 0.00157 0.00398 0.00000 0.00463 2.01541 A8 2.13543 -0.00069 -0.00075 0.00000 -0.00011 2.13532 A9 2.12885 -0.00035 0.00294 0.00000 0.00358 2.13243 A10 1.96071 0.00096 0.00009 0.00000 0.00009 1.96080 A11 1.90304 -0.00104 -0.00204 0.00000 -0.00204 1.90100 A12 1.88237 0.00110 0.00286 0.00000 0.00286 1.88523 A13 1.89802 0.00018 -0.00473 0.00000 -0.00473 1.89329 A14 1.93672 -0.00152 0.00438 0.00000 0.00439 1.94110 A15 1.88114 0.00029 -0.00067 0.00000 -0.00067 1.88048 A16 1.94142 0.00066 0.00037 0.00000 0.00039 1.94180 A17 2.16860 -0.00049 0.00013 0.00000 0.00014 2.16873 A18 2.17311 -0.00017 -0.00049 0.00000 -0.00048 2.17263 A19 2.02723 -0.00049 -0.00555 0.00000 -0.00555 2.02167 A20 1.87893 -0.00001 -0.00335 0.00000 -0.00335 1.87559 A21 1.88610 0.00051 0.00009 0.00000 0.00009 1.88619 A22 1.89392 -0.00029 -0.00139 0.00000 -0.00139 1.89253 A23 1.95842 -0.00024 0.00128 0.00000 0.00128 1.95970 A24 1.96022 -0.00002 0.00134 0.00000 0.00134 1.96157 A25 1.88404 0.00007 0.00186 0.00000 0.00186 1.88590 A26 1.91250 0.00002 -0.00398 0.00000 -0.00398 1.90853 A27 1.94033 -0.00001 0.00025 0.00000 0.00025 1.94059 A28 1.93836 -0.00030 0.00073 0.00000 0.00073 1.93909 A29 1.88835 0.00004 0.00184 0.00000 0.00184 1.89019 A30 1.88894 0.00016 0.00141 0.00000 0.00141 1.89035 A31 1.89392 0.00010 -0.00016 0.00000 -0.00016 1.89376 D1 3.09315 0.00195 0.04904 0.00000 0.04906 -3.14098 D2 0.08573 -0.00240 -0.07857 0.00000 -0.07859 0.00714 D3 -1.07806 0.00251 0.04796 0.00000 0.04798 -1.03008 D4 2.19771 -0.00184 -0.07965 0.00000 -0.07967 2.11804 D5 0.97920 0.00261 0.05172 0.00000 0.05174 1.03094 D6 -2.02822 -0.00174 -0.07589 0.00000 -0.07591 -2.10413 D7 -2.91463 -0.00261 -0.08709 0.00000 -0.08707 -3.00170 D8 -0.80936 -0.00247 -0.09436 0.00000 -0.09434 -0.90370 D9 1.22878 -0.00207 -0.09468 0.00000 -0.09465 1.13413 D10 0.09334 0.00169 0.04005 0.00000 0.04003 0.13337 D11 2.19862 0.00183 0.03279 0.00000 0.03276 2.23138 D12 -2.04642 0.00223 0.03247 0.00000 0.03245 -2.01398 D13 -1.49130 -0.00021 -0.07566 0.00000 -0.07566 -1.56696 D14 1.66119 -0.00085 -0.09229 0.00000 -0.09229 1.56890 D15 2.68371 0.00035 -0.06996 0.00000 -0.06996 2.61376 D16 -0.44698 -0.00029 -0.08659 0.00000 -0.08659 -0.53356 D17 0.61747 0.00079 -0.06880 0.00000 -0.06880 0.54867 D18 -2.51322 0.00015 -0.08543 0.00000 -0.08543 -2.59865 D19 -3.11558 -0.00228 -0.09417 0.00000 -0.09418 3.07343 D20 0.01508 -0.00164 -0.07750 0.00000 -0.07750 -0.06242 D21 -3.11701 -0.00017 -0.03019 0.00000 -0.03019 3.13599 D22 -0.99812 -0.00017 -0.03053 0.00000 -0.03053 -1.02865 D23 1.04061 0.00003 -0.02903 0.00000 -0.02903 1.01158 D24 3.13527 0.00028 0.00176 0.00000 0.00176 3.13703 D25 -1.06142 0.00034 0.00165 0.00000 0.00165 -1.05977 D26 1.04927 0.00026 0.00211 0.00000 0.00211 1.05138 D27 1.06215 -0.00019 0.00304 0.00000 0.00304 1.06519 D28 -3.13453 -0.00013 0.00293 0.00000 0.00293 -3.13160 D29 -1.02385 -0.00021 0.00340 0.00000 0.00340 -1.02045 D30 -1.06410 -0.00009 -0.00133 0.00000 -0.00133 -1.06543 D31 1.02240 -0.00004 -0.00145 0.00000 -0.00145 1.02095 D32 3.13308 -0.00012 -0.00098 0.00000 -0.00098 3.13211 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.248922 0.001800 NO RMS Displacement 0.079069 0.001200 NO Predicted change in Energy=-6.854513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026805 0.109741 0.203263 2 6 0 -0.039315 0.196786 1.711916 3 6 0 1.292025 -0.004262 2.442461 4 6 0 1.116906 -0.096610 3.942008 5 8 0 1.192882 1.121528 4.519715 6 6 0 0.950851 1.159246 5.946046 7 6 0 1.089890 2.598294 6.392287 8 1 0 0.908161 2.662989 7.466984 9 1 0 2.093125 2.978704 6.190767 10 1 0 0.367725 3.239066 5.883253 11 1 0 -0.049134 0.763814 6.130188 12 1 0 1.670117 0.501064 6.435517 13 8 0 0.927800 -1.124801 4.540669 14 1 0 1.753232 -0.929893 2.090044 15 1 0 1.954358 0.822037 2.171685 16 8 0 -1.071401 0.403561 2.302075 17 1 0 -0.965406 0.266511 -0.214901 18 1 0 0.716854 0.861253 -0.190480 19 1 0 0.407545 -0.868102 -0.104626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512608 0.000000 3 C 2.574449 1.531857 0.000000 4 C 3.899887 2.529079 1.512559 0.000000 5 O 4.584235 3.202685 2.364786 1.350325 0.000000 6 C 5.910573 4.453607 3.707459 2.370847 1.447212 7 C 6.754781 5.380355 4.734477 3.642403 2.387042 8 H 7.749678 6.332509 5.701526 4.481563 3.338197 9 H 6.953476 5.687396 4.856917 3.932871 2.655551 10 H 6.493935 5.178919 4.817941 3.931467 2.650299 11 H 5.963390 4.454520 3.998497 2.624521 2.064991 12 H 6.457136 5.032609 4.042623 2.623136 2.069547 13 O 4.598802 3.268601 2.406397 1.204713 2.262013 14 H 2.760676 2.150724 1.092567 2.128155 3.228873 15 H 2.845612 2.139406 1.093058 2.163165 2.486521 16 O 2.386922 1.206749 2.402459 2.779971 3.249674 17 H 1.088082 2.138956 3.497269 4.663452 5.273126 18 H 1.093605 2.152306 2.830604 4.260869 4.741337 19 H 1.093588 2.152556 2.831286 4.180149 5.095087 6 7 8 9 10 6 C 0.000000 7 C 1.513050 0.000000 8 H 2.139233 1.091872 0.000000 9 H 2.162199 1.091697 1.769899 0.000000 10 H 2.160932 1.091433 1.769785 1.771823 0.000000 11 H 1.090984 2.175175 2.512031 3.081993 2.522225 12 H 1.090930 2.176443 2.513646 2.525378 3.081862 13 O 2.681881 4.161274 4.786550 4.573791 4.599951 14 H 4.458371 5.603340 6.521842 5.675261 5.804161 15 H 3.920018 4.660029 5.702966 4.563276 4.704803 16 O 4.235456 5.120338 5.974945 5.636267 4.789155 17 H 6.513547 7.301807 8.262247 7.598894 6.913813 18 H 6.148211 6.818305 7.868901 6.862801 6.531930 19 H 6.404370 7.395362 8.369498 7.567765 7.261206 11 12 13 14 15 11 H 0.000000 12 H 1.765811 0.000000 13 O 2.654777 2.604788 0.000000 14 H 4.737081 4.575772 2.593240 0.000000 15 H 4.437017 4.285334 3.233588 1.765326 0.000000 16 O 3.978601 4.960924 3.368085 3.130752 3.057342 17 H 6.430166 7.157448 5.304284 3.759674 3.811749 18 H 6.367659 6.703900 5.135434 3.079460 2.666979 19 H 6.461007 6.800160 4.681381 2.575125 3.229674 16 17 18 19 16 O 0.000000 17 H 2.522932 0.000000 18 H 3.101639 1.784465 0.000000 19 H 3.097840 1.784517 1.758895 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.395253 -0.545242 -0.338670 2 6 0 1.978069 -0.333692 0.145912 3 6 0 1.082183 0.495505 -0.779509 4 6 0 -0.250110 0.826916 -0.144686 5 8 0 -1.169236 -0.126185 -0.409606 6 6 0 -2.458505 0.047419 0.224484 7 6 0 -3.334565 -1.109511 -0.203715 8 1 0 -4.317004 -1.011285 0.262492 9 1 0 -3.468996 -1.122780 -1.287022 10 1 0 -2.903127 -2.063815 0.103519 11 1 0 -2.304061 0.071857 1.304204 12 1 0 -2.865903 1.012311 -0.080703 13 8 0 -0.459887 1.811659 0.516833 14 1 0 1.592432 1.430699 -1.021915 15 1 0 0.949132 -0.062278 -1.710073 16 8 0 1.580441 -0.781196 1.193708 17 1 0 3.943257 -1.143135 0.386684 18 1 0 3.393393 -1.050735 -1.308435 19 1 0 3.896383 0.416565 -0.479133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2636005 0.8152740 0.7476174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.1130844675 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.38D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004573 0.000554 -0.000195 Ang= -0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014758 -0.002027 0.000500 Ang= 1.71 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(RB3LYP) = -460.496661976 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0039 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 -0.000252063 0.000597173 -0.000054907 2 6 -0.000475024 -0.001647934 0.000081861 3 6 0.000026395 -0.001053319 0.000490459 4 6 0.000020763 0.004141255 0.001499950 5 8 -0.000148097 -0.005384162 -0.003711739 6 6 -0.000145177 0.000747171 0.000027093 7 6 -0.000236131 -0.000507411 0.000643618 8 1 0.000035495 0.000449580 0.000343296 9 1 -0.000034037 -0.000192471 0.000019300 10 1 -0.000003462 -0.000275153 -0.000028061 11 1 0.000038927 0.000143891 0.000465210 12 1 0.000025996 0.000190833 0.000466010 13 8 0.000545229 0.001485204 -0.000724368 14 1 -0.000388846 0.000288086 -0.000052278 15 1 0.000142646 0.000397831 0.000639935 16 8 0.000760162 0.000458778 0.000051588 17 1 0.000076555 0.000080627 -0.000282362 18 1 0.000122800 0.000029927 -0.000128545 19 1 -0.000112129 0.000050094 0.000253941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384162 RMS 0.001139368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005134238 RMS 0.000716588 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 7 6 8 ITU= 0 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00237 0.00261 0.00363 Eigenvalues --- 0.00393 0.02551 0.04694 0.04724 0.05144 Eigenvalues --- 0.05334 0.05400 0.05628 0.06198 0.07084 Eigenvalues --- 0.07142 0.09733 0.10862 0.13215 0.13494 Eigenvalues --- 0.15757 0.15785 0.15993 0.16001 0.16009 Eigenvalues --- 0.16399 0.21559 0.21959 0.23420 0.24376 Eigenvalues --- 0.24948 0.25040 0.25249 0.28185 0.28468 Eigenvalues --- 0.28552 0.28603 0.31475 0.34766 0.34795 Eigenvalues --- 0.34808 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34863 0.40015 0.73542 Eigenvalues --- 0.84219 RFO step: Lambda=-4.03255939D-04 EMin= 1.83711143D-03 Quartic linear search produced a step of 0.00654. Iteration 1 RMS(Cart)= 0.10776346 RMS(Int)= 0.00538117 Iteration 2 RMS(Cart)= 0.00690811 RMS(Int)= 0.00008859 Iteration 3 RMS(Cart)= 0.00002914 RMS(Int)= 0.00008754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85841 0.00016 0.00000 0.00227 0.00227 2.86069 R2 2.05618 0.00005 0.00000 0.00043 0.00043 2.05661 R3 2.06661 0.00014 0.00000 0.00041 0.00041 2.06702 R4 2.06658 -0.00015 0.00000 -0.00058 -0.00058 2.06600 R5 2.89479 -0.00012 0.00000 -0.00012 -0.00012 2.89467 R6 2.28042 -0.00055 0.00000 0.00156 0.00156 2.28198 R7 2.85832 -0.00106 0.00000 -0.00312 -0.00312 2.85520 R8 2.06465 -0.00039 0.00000 -0.00142 -0.00142 2.06323 R9 2.06558 0.00023 0.00000 0.00052 0.00052 2.06610 R10 2.55174 -0.00513 -0.00002 -0.01695 -0.01697 2.53478 R11 2.27658 -0.00171 0.00000 0.00003 0.00003 2.27661 R12 2.73483 0.00197 0.00001 0.01182 0.01183 2.74666 R13 2.85925 -0.00023 0.00000 -0.00148 -0.00148 2.85777 R14 2.06166 -0.00001 0.00000 0.00020 0.00020 2.06186 R15 2.06156 0.00011 0.00000 0.00063 0.00064 2.06219 R16 2.06334 0.00036 0.00000 0.00161 0.00161 2.06495 R17 2.06301 -0.00010 0.00000 -0.00039 -0.00039 2.06262 R18 2.06251 -0.00015 0.00000 -0.00058 -0.00058 2.06193 A1 1.91257 0.00046 0.00001 0.00626 0.00627 1.91884 A2 1.92531 0.00011 0.00000 -0.00118 -0.00119 1.92412 A3 1.92568 -0.00044 0.00000 -0.00283 -0.00283 1.92285 A4 1.91560 -0.00019 0.00000 -0.00107 -0.00107 1.91453 A5 1.91570 -0.00002 0.00000 -0.00059 -0.00058 1.91512 A6 1.86859 0.00006 0.00000 -0.00081 -0.00082 1.86776 A7 2.01541 0.00041 0.00000 0.00238 0.00195 2.01736 A8 2.13532 0.00025 0.00001 0.00230 0.00187 2.13720 A9 2.13243 -0.00066 0.00000 -0.00437 -0.00479 2.12764 A10 1.96080 -0.00014 0.00000 -0.00226 -0.00230 1.95849 A11 1.90100 -0.00004 0.00000 0.00403 0.00402 1.90503 A12 1.88523 0.00028 0.00000 -0.00236 -0.00243 1.88280 A13 1.89329 0.00039 0.00001 0.00866 0.00867 1.90196 A14 1.94110 -0.00065 -0.00001 -0.01247 -0.01251 1.92859 A15 1.88048 0.00018 0.00000 0.00496 0.00499 1.88547 A16 1.94180 0.00027 0.00000 0.00427 0.00426 1.94607 A17 2.16873 -0.00001 0.00000 -0.00182 -0.00183 2.16691 A18 2.17263 -0.00027 0.00000 -0.00242 -0.00242 2.17021 A19 2.02167 0.00066 0.00001 0.00833 0.00834 2.03002 A20 1.87559 0.00083 0.00001 0.00854 0.00855 1.88414 A21 1.88619 0.00004 0.00000 0.00439 0.00441 1.89060 A22 1.89253 0.00001 0.00000 0.00464 0.00466 1.89719 A23 1.95970 -0.00049 0.00000 -0.00649 -0.00654 1.95316 A24 1.96157 -0.00052 0.00000 -0.00698 -0.00703 1.95454 A25 1.88590 0.00016 0.00000 -0.00319 -0.00326 1.88264 A26 1.90853 0.00075 0.00001 0.00860 0.00861 1.91714 A27 1.94059 -0.00029 0.00000 -0.00325 -0.00326 1.93733 A28 1.93909 -0.00040 0.00000 -0.00411 -0.00412 1.93497 A29 1.89019 -0.00019 0.00000 -0.00140 -0.00140 1.88879 A30 1.89035 -0.00012 0.00000 -0.00055 -0.00054 1.88980 A31 1.89376 0.00025 0.00000 0.00076 0.00075 1.89451 D1 -3.14098 0.00027 -0.00008 0.06472 0.06469 -3.07629 D2 0.00714 -0.00020 0.00013 0.01104 0.01112 0.01825 D3 -1.03008 0.00040 -0.00008 0.06669 0.06666 -0.96342 D4 2.11804 -0.00006 0.00014 0.01300 0.01308 2.13112 D5 1.03094 0.00028 -0.00009 0.06321 0.06318 1.09412 D6 -2.10413 -0.00019 0.00013 0.00952 0.00960 -2.09452 D7 -3.00170 -0.00060 0.00015 -0.02414 -0.02393 -3.02563 D8 -0.90370 -0.00023 0.00016 -0.01199 -0.01177 -0.91547 D9 1.13413 0.00011 0.00016 -0.00524 -0.00502 1.12911 D10 0.13337 -0.00013 -0.00007 0.02948 0.02935 0.16273 D11 2.23138 0.00023 -0.00006 0.04162 0.04151 2.27289 D12 -2.01398 0.00058 -0.00006 0.04838 0.04826 -1.96572 D13 -1.56696 0.00025 0.00013 0.10968 0.10979 -1.45717 D14 1.56890 0.00028 0.00016 0.11457 0.11471 1.68361 D15 2.61376 0.00013 0.00012 0.10023 0.10033 2.71409 D16 -0.53356 0.00017 0.00015 0.10511 0.10524 -0.42832 D17 0.54867 0.00005 0.00012 0.09613 0.09628 0.64495 D18 -2.59865 0.00008 0.00015 0.10101 0.10120 -2.49746 D19 3.07343 0.00004 0.00016 0.08164 0.08181 -3.12795 D20 -0.06242 0.00000 0.00013 0.07675 0.07688 0.01446 D21 3.13599 0.00007 0.00005 0.03924 0.03930 -3.10790 D22 -1.02865 -0.00002 0.00005 0.03888 0.03894 -0.98971 D23 1.01158 0.00020 0.00005 0.03996 0.03999 1.05157 D24 3.13703 0.00002 0.00000 -0.00164 -0.00165 3.13538 D25 -1.05977 0.00009 0.00000 0.00013 0.00013 -1.05964 D26 1.05138 -0.00007 0.00000 -0.00393 -0.00392 1.04746 D27 1.06519 -0.00028 -0.00001 -0.00871 -0.00869 1.05650 D28 -3.13160 -0.00020 -0.00001 -0.00693 -0.00692 -3.13852 D29 -1.02045 -0.00036 -0.00001 -0.01099 -0.01097 -1.03142 D30 -1.06543 0.00026 0.00000 0.00548 0.00545 -1.05998 D31 1.02095 0.00033 0.00000 0.00725 0.00723 1.02818 D32 3.13211 0.00018 0.00000 0.00319 0.00318 3.13528 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.337566 0.001800 NO RMS Displacement 0.109959 0.001200 NO Predicted change in Energy=-2.226702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035154 0.153547 0.212448 2 6 0 -0.023697 0.228386 1.723260 3 6 0 1.289956 -0.070779 2.452097 4 6 0 1.110212 -0.133152 3.950978 5 8 0 1.146962 1.089311 4.501837 6 6 0 1.001572 1.149482 5.946766 7 6 0 1.021949 2.604869 6.357104 8 1 0 0.908042 2.686350 7.440815 9 1 0 1.965127 3.077202 6.076620 10 1 0 0.205279 3.153238 5.884985 11 1 0 0.063131 0.663241 6.217636 12 1 0 1.815554 0.584600 6.404154 13 8 0 0.952863 -1.153764 4.571434 14 1 0 1.684263 -1.026733 2.101756 15 1 0 2.007424 0.709660 2.184639 16 8 0 -1.024054 0.551385 2.317557 17 1 0 -0.923936 0.445143 -0.211268 18 1 0 0.821763 0.811116 -0.168721 19 1 0 0.285455 -0.862178 -0.105228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513809 0.000000 3 C 2.576991 1.531793 0.000000 4 C 3.900584 2.525705 1.510907 0.000000 5 O 4.528867 3.135622 2.359596 1.341347 0.000000 6 C 5.899853 4.442702 3.712805 2.374895 1.453471 7 C 6.688763 5.311644 4.741308 3.646093 2.398866 8 H 7.708847 6.292866 5.712699 4.491039 3.353387 9 H 6.830891 5.569822 4.847970 3.944059 2.664778 10 H 6.419095 5.091870 4.832757 3.919138 2.657002 11 H 6.026845 4.516199 4.027800 2.620756 2.073691 12 H 6.457000 5.041874 4.040362 2.651556 2.078595 13 O 4.642415 3.313021 2.403763 1.204730 2.252533 14 H 2.771661 2.153070 1.091817 2.132521 3.244492 15 H 2.844055 2.137744 1.093334 2.152968 2.500787 16 O 2.389913 1.207573 2.399966 2.773400 3.126301 17 H 1.088309 2.144717 3.501572 4.668669 5.188153 18 H 1.093820 2.152666 2.804573 4.236362 4.690124 19 H 1.093281 2.151342 2.859239 4.202916 5.076963 6 7 8 9 10 6 C 0.000000 7 C 1.512265 0.000000 8 H 2.145435 1.092723 0.000000 9 H 2.159028 1.091491 1.769525 0.000000 10 H 2.157067 1.091125 1.769877 1.771883 0.000000 11 H 1.091088 2.169955 2.510580 3.076472 2.516137 12 H 1.091266 2.171063 2.513086 2.518475 3.075780 13 O 2.683068 4.161816 4.793937 4.603404 4.564489 14 H 4.470580 5.633399 6.549432 5.720202 5.828583 15 H 3.919028 4.687477 5.722178 4.555717 4.786581 16 O 4.199052 4.972008 5.876975 5.426372 4.583388 17 H 6.490382 7.182924 8.181291 7.403510 6.765590 18 H 6.127480 6.770821 7.837664 6.741418 6.520195 19 H 6.417650 7.370521 8.361963 7.520323 7.211979 11 12 13 14 15 11 H 0.000000 12 H 1.764075 0.000000 13 O 2.608277 2.669270 0.000000 14 H 4.735457 4.596113 2.578836 0.000000 15 H 4.477443 4.225725 3.206436 1.768152 0.000000 16 O 4.050321 4.976419 3.449014 3.141975 3.038516 17 H 6.507893 7.161568 5.380810 3.784072 3.795156 18 H 6.432958 6.651437 5.132934 3.045761 2.637118 19 H 6.508067 6.841521 4.733036 2.618114 3.267926 16 17 18 19 16 O 0.000000 17 H 2.533035 0.000000 18 H 3.107424 1.784156 0.000000 19 H 3.095620 1.784085 1.758286 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.385299 -0.542091 -0.328445 2 6 0 1.961124 -0.339071 0.142858 3 6 0 1.103430 0.588321 -0.723568 4 6 0 -0.245698 0.864732 -0.102044 5 8 0 -1.122867 -0.112249 -0.376444 6 6 0 -2.463853 0.057095 0.158028 7 6 0 -3.273702 -1.162914 -0.219685 8 1 0 -4.289016 -1.070482 0.173554 9 1 0 -3.336201 -1.270584 -1.304053 10 1 0 -2.827686 -2.068763 0.193910 11 1 0 -2.389271 0.177260 1.239910 12 1 0 -2.890758 0.973864 -0.252033 13 8 0 -0.499389 1.840369 0.557614 14 1 0 1.629669 1.534431 -0.865029 15 1 0 0.984507 0.117499 -1.703140 16 8 0 1.510844 -0.907594 1.108395 17 1 0 3.888820 -1.263872 0.311801 18 1 0 3.394622 -0.897381 -1.362912 19 1 0 3.927013 0.407393 -0.311393 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1715890 0.8366954 0.7497574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7690324680 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.32D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.020054 0.004238 -0.001671 Ang= -2.36 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496450458 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0039 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 -0.000306206 -0.000948146 0.000477442 2 6 0.000018723 0.005843463 -0.000144541 3 6 -0.001869760 -0.001153926 -0.000280703 4 6 -0.000372520 0.000069959 0.001513450 5 8 0.002920660 0.001309604 0.002008176 6 6 -0.002607154 -0.000809628 -0.000164336 7 6 0.000308493 0.000460720 -0.001167270 8 1 0.000042891 -0.000571215 -0.000319643 9 1 0.000025709 0.000355290 0.000024530 10 1 0.000003423 0.000174497 -0.000001357 11 1 0.000292919 -0.000101607 -0.000497550 12 1 0.000303173 -0.000408650 -0.000967874 13 8 0.000548125 -0.001311188 0.000215515 14 1 0.000252766 0.000137646 0.000617291 15 1 -0.000051132 0.000218109 -0.000355159 16 8 0.000551953 -0.002673026 -0.001257052 17 1 -0.000017265 -0.000225960 0.000270345 18 1 0.000033655 -0.000116967 0.000234890 19 1 -0.000078454 -0.000248974 -0.000206153 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843463 RMS 0.001187103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956743 RMS 0.000735986 Search for a local minimum. Step number 9 out of a maximum of 91 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 7 6 8 9 DE= 2.12D-04 DEPred=-2.23D-04 R=-9.50D-01 Trust test=-9.50D-01 RLast= 3.22D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.00314 0.00362 Eigenvalues --- 0.00850 0.02757 0.04676 0.04757 0.05083 Eigenvalues --- 0.05436 0.05535 0.05589 0.06237 0.07072 Eigenvalues --- 0.07109 0.09664 0.10982 0.13127 0.13540 Eigenvalues --- 0.15747 0.15864 0.15997 0.16004 0.16051 Eigenvalues --- 0.16297 0.21507 0.22388 0.23432 0.24484 Eigenvalues --- 0.24965 0.25165 0.25541 0.28151 0.28465 Eigenvalues --- 0.28574 0.28623 0.32293 0.34735 0.34782 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34829 0.34903 0.37761 0.73915 Eigenvalues --- 0.83223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.43041116D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.33150 0.66850 Iteration 1 RMS(Cart)= 0.09014517 RMS(Int)= 0.00464489 Iteration 2 RMS(Cart)= 0.00685254 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00002471 RMS(Int)= 0.00001917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86069 -0.00071 -0.00152 0.00135 -0.00017 2.86052 R2 2.05661 -0.00015 -0.00029 0.00023 -0.00006 2.05655 R3 2.06702 -0.00013 -0.00027 0.00037 0.00010 2.06712 R4 2.06600 0.00027 0.00039 -0.00044 -0.00005 2.06595 R5 2.89467 0.00044 0.00008 0.00038 0.00046 2.89513 R6 2.28198 -0.00179 -0.00104 0.00001 -0.00103 2.28095 R7 2.85520 0.00049 0.00209 -0.00316 -0.00107 2.85413 R8 2.06323 -0.00023 0.00095 -0.00184 -0.00089 2.06235 R9 2.06610 0.00021 -0.00035 0.00091 0.00056 2.06666 R10 2.53478 -0.00003 0.01134 -0.01859 -0.00724 2.52753 R11 2.27661 0.00115 -0.00002 -0.00066 -0.00068 2.27593 R12 2.74666 -0.00296 -0.00791 0.00857 0.00066 2.74732 R13 2.85777 0.00002 0.00099 -0.00092 0.00008 2.85784 R14 2.06186 -0.00033 -0.00013 -0.00024 -0.00037 2.06148 R15 2.06219 0.00003 -0.00042 0.00059 0.00016 2.06236 R16 2.06495 -0.00037 -0.00107 0.00125 0.00017 2.06512 R17 2.06262 0.00017 0.00026 -0.00027 -0.00001 2.06261 R18 2.06193 0.00009 0.00039 -0.00056 -0.00017 2.06176 A1 1.91884 -0.00032 -0.00419 0.00508 0.00089 1.91972 A2 1.92412 -0.00021 0.00079 -0.00033 0.00047 1.92459 A3 1.92285 0.00024 0.00189 -0.00364 -0.00175 1.92110 A4 1.91453 0.00033 0.00071 -0.00037 0.00034 1.91487 A5 1.91512 -0.00008 0.00039 -0.00103 -0.00064 1.91448 A6 1.86776 0.00004 0.00055 0.00012 0.00067 1.86844 A7 2.01736 -0.00035 -0.00130 0.00270 0.00142 2.01878 A8 2.13720 -0.00047 -0.00125 0.00104 -0.00019 2.13700 A9 2.12764 0.00088 0.00320 -0.00347 -0.00024 2.12739 A10 1.95849 0.00177 0.00154 0.00040 0.00197 1.96047 A11 1.90503 -0.00013 -0.00269 0.00368 0.00100 1.90602 A12 1.88280 -0.00069 0.00162 -0.00214 -0.00047 1.88233 A13 1.90196 -0.00096 -0.00580 0.00655 0.00075 1.90271 A14 1.92859 -0.00021 0.00836 -0.01319 -0.00481 1.92379 A15 1.88547 0.00018 -0.00334 0.00496 0.00160 1.88707 A16 1.94607 -0.00095 -0.00285 0.00310 0.00025 1.94632 A17 2.16691 -0.00013 0.00122 -0.00192 -0.00070 2.16621 A18 2.17021 0.00108 0.00162 -0.00118 0.00044 2.17065 A19 2.03002 -0.00134 -0.00558 0.00574 0.00016 2.03018 A20 1.88414 -0.00128 -0.00572 0.00640 0.00067 1.88481 A21 1.89060 0.00025 -0.00295 0.00546 0.00250 1.89310 A22 1.89719 -0.00038 -0.00311 0.00182 -0.00131 1.89588 A23 1.95316 0.00070 0.00437 -0.00482 -0.00042 1.95274 A24 1.95454 0.00089 0.00470 -0.00601 -0.00128 1.95326 A25 1.88264 -0.00022 0.00218 -0.00230 -0.00008 1.88256 A26 1.91714 -0.00092 -0.00576 0.00671 0.00095 1.91809 A27 1.93733 0.00055 0.00218 -0.00245 -0.00027 1.93706 A28 1.93497 0.00028 0.00275 -0.00400 -0.00124 1.93373 A29 1.88879 0.00014 0.00094 -0.00085 0.00008 1.88887 A30 1.88980 0.00024 0.00036 0.00010 0.00046 1.89027 A31 1.89451 -0.00029 -0.00050 0.00055 0.00006 1.89457 D1 -3.07629 -0.00076 -0.04325 0.04413 0.00085 -3.07544 D2 0.01825 0.00065 -0.00743 0.05068 0.04329 0.06154 D3 -0.96342 -0.00069 -0.04456 0.04675 0.00215 -0.96127 D4 2.13112 0.00072 -0.00875 0.05330 0.04459 2.17571 D5 1.09412 -0.00062 -0.04223 0.04447 0.00220 1.09631 D6 -2.09452 0.00079 -0.00642 0.05102 0.04464 -2.04989 D7 -3.02563 0.00077 0.01600 -0.02226 -0.00631 -3.03194 D8 -0.91547 0.00061 0.00787 -0.01123 -0.00339 -0.91886 D9 1.12911 0.00037 0.00336 -0.00453 -0.00121 1.12790 D10 0.16273 -0.00060 -0.01962 -0.02890 -0.04849 0.11424 D11 2.27289 -0.00075 -0.02775 -0.01787 -0.04558 2.22731 D12 -1.96572 -0.00099 -0.03226 -0.01117 -0.04340 -2.00911 D13 -1.45717 -0.00023 -0.07340 0.07118 -0.00220 -1.45937 D14 1.68361 -0.00015 -0.07668 0.06966 -0.00700 1.67661 D15 2.71409 -0.00055 -0.06707 0.06181 -0.00525 2.70884 D16 -0.42832 -0.00047 -0.07036 0.06030 -0.01005 -0.43837 D17 0.64495 -0.00005 -0.06437 0.05958 -0.00481 0.64014 D18 -2.49746 0.00002 -0.06765 0.05807 -0.00961 -2.50706 D19 -3.12795 -0.00177 -0.05469 -0.11543 -0.17012 2.98512 D20 0.01446 -0.00185 -0.05139 -0.11391 -0.16530 -0.15084 D21 -3.10790 -0.00017 -0.02627 0.02405 -0.00222 -3.11013 D22 -0.98971 0.00008 -0.02603 0.02517 -0.00087 -0.99058 D23 1.05157 -0.00025 -0.02673 0.02642 -0.00031 1.05127 D24 3.13538 0.00022 0.00110 0.00148 0.00258 3.13796 D25 -1.05964 0.00015 -0.00008 0.00320 0.00312 -1.05652 D26 1.04746 0.00033 0.00262 -0.00044 0.00218 1.04963 D27 1.05650 0.00031 0.00581 -0.00648 -0.00068 1.05582 D28 -3.13852 0.00024 0.00462 -0.00475 -0.00014 -3.13866 D29 -1.03142 0.00043 0.00733 -0.00840 -0.00109 -1.03251 D30 -1.05998 -0.00055 -0.00365 0.00426 0.00063 -1.05935 D31 1.02818 -0.00062 -0.00483 0.00598 0.00117 1.02935 D32 3.13528 -0.00043 -0.00212 0.00233 0.00023 3.13551 Item Value Threshold Converged? Maximum Force 0.002957 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.278761 0.001800 NO RMS Displacement 0.092868 0.001200 NO Predicted change in Energy=-4.035982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005261 0.167527 0.249627 2 6 0 -0.010391 0.225658 1.762222 3 6 0 1.330551 -0.068736 2.442176 4 6 0 1.207917 -0.140197 3.945834 5 8 0 1.260227 1.075711 4.500608 6 6 0 0.951410 1.150800 5.919265 7 6 0 1.022276 2.602670 6.336541 8 1 0 0.790955 2.695589 7.400542 9 1 0 2.020830 3.009676 6.167497 10 1 0 0.303556 3.202320 5.775987 11 1 0 -0.042126 0.729746 6.079387 12 1 0 1.668040 0.534701 6.465077 13 8 0 1.073673 -1.164661 4.564670 14 1 0 1.720148 -1.018442 2.071621 15 1 0 2.031440 0.720894 2.157111 16 8 0 -1.002358 0.491059 2.396630 17 1 0 -0.980946 0.455341 -0.137092 18 1 0 0.762577 0.834709 -0.152675 19 1 0 0.240498 -0.843441 -0.086157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513720 0.000000 3 C 2.578271 1.532035 0.000000 4 C 3.902363 2.527110 1.510342 0.000000 5 O 4.527371 3.136210 2.356236 1.337513 0.000000 6 C 5.833252 4.366000 3.704209 2.372109 1.453820 7 C 6.635983 5.257469 4.732603 3.643249 2.399766 8 H 7.626312 6.207525 5.702460 4.488936 3.354674 9 H 6.870519 5.593126 4.881713 3.939329 2.664068 10 H 6.312367 5.006933 4.782135 3.916599 2.657870 11 H 5.856923 4.346611 3.968768 2.621347 2.075659 12 H 6.447214 5.002947 4.081883 2.648356 2.078014 13 O 4.643104 3.310875 2.402503 1.204370 2.249038 14 H 2.775467 2.153666 1.091347 2.132221 3.239904 15 H 2.844795 2.137819 1.093628 2.149231 2.492517 16 O 2.389246 1.207025 2.399564 2.771972 3.144491 17 H 1.088278 2.145256 3.502898 4.670767 5.188060 18 H 1.093870 2.152963 2.805719 4.236336 4.686019 19 H 1.093255 2.149982 2.860218 4.205639 5.075569 6 7 8 9 10 6 C 0.000000 7 C 1.512305 0.000000 8 H 2.146229 1.092813 0.000000 9 H 2.158865 1.091485 1.769645 0.000000 10 H 2.156148 1.091036 1.770173 1.771841 0.000000 11 H 1.090890 2.169546 2.510779 3.075977 2.514989 12 H 1.091352 2.170261 2.512730 2.517642 3.074549 13 O 2.685375 4.163527 4.798294 4.570695 4.596835 14 H 4.483406 5.638175 6.561617 5.752595 5.791708 15 H 3.937649 4.693307 5.738622 4.617557 4.715858 16 O 4.081840 4.907234 5.754568 5.450003 4.525085 17 H 6.395085 7.108575 8.060661 7.435262 6.645324 18 H 6.083093 6.730754 7.779123 6.801342 6.400414 19 H 6.367691 7.330615 8.299301 7.558061 7.122983 11 12 13 14 15 11 H 0.000000 12 H 1.763936 0.000000 13 O 2.669860 2.617757 0.000000 14 H 4.714230 4.660196 2.579652 0.000000 15 H 4.436666 4.327274 3.204524 1.769039 0.000000 16 O 3.813360 4.866743 3.428076 3.129898 3.051904 17 H 6.292956 7.114215 5.380746 3.787658 3.795833 18 H 6.284677 6.686143 5.132992 3.049361 2.637817 19 H 6.369359 6.845131 4.735774 2.622212 3.269078 16 17 18 19 16 O 0.000000 17 H 2.534064 0.000000 18 H 3.119623 1.784386 0.000000 19 H 3.080554 1.783635 1.758744 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.362967 -0.577199 -0.309387 2 6 0 1.934043 -0.355530 0.138257 3 6 0 1.112499 0.612224 -0.719443 4 6 0 -0.246154 0.895262 -0.123553 5 8 0 -1.131748 -0.052712 -0.449144 6 6 0 -2.416126 0.004528 0.229599 7 6 0 -3.246288 -1.168343 -0.241858 8 1 0 -4.220377 -1.157544 0.253396 9 1 0 -3.410923 -1.122498 -1.319881 10 1 0 -2.752407 -2.112165 -0.005979 11 1 0 -2.240057 -0.028369 1.305684 12 1 0 -2.890985 0.959258 -0.002886 13 8 0 -0.496329 1.852260 0.563524 14 1 0 1.658020 1.551731 -0.823224 15 1 0 1.004530 0.169952 -1.713808 16 8 0 1.465361 -0.906507 1.104524 17 1 0 3.838232 -1.326577 0.320618 18 1 0 3.386817 -0.903684 -1.353126 19 1 0 3.923243 0.359922 -0.253706 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1005549 0.8506533 0.7596936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 454.5307361694 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.88D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009134 0.000323 0.000885 Ang= -1.05 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496544678 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0039 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 0.000545799 0.000856227 0.000454538 2 6 -0.000557718 0.000283350 0.000442577 3 6 0.000562880 0.000988906 -0.000428816 4 6 0.000158200 -0.002482158 0.000084334 5 8 -0.002431812 0.004902839 0.002451986 6 6 0.001910503 -0.001137570 0.001254958 7 6 0.000261424 0.000451588 -0.001439661 8 1 0.000020675 -0.000665607 -0.000429013 9 1 0.000055055 0.000289014 0.000064648 10 1 -0.000050563 0.000400799 0.000063194 11 1 0.000069770 -0.000373145 -0.001336812 12 1 0.000043166 -0.000149465 -0.000664417 13 8 -0.001057036 -0.002079424 0.000473447 14 1 0.000207765 -0.000016953 0.000028524 15 1 0.000294650 -0.000100028 -0.000648914 16 8 0.000105515 -0.000350448 -0.000677518 17 1 -0.000069157 -0.000268053 0.000361239 18 1 -0.000022062 -0.000260780 -0.000089198 19 1 -0.000047054 -0.000289090 0.000034906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902839 RMS 0.001066211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374913 RMS 0.000773086 Search for a local minimum. Step number 10 out of a maximum of 91 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 7 6 8 9 10 DE= -9.42D-05 DEPred=-4.04D-04 R= 2.33D-01 Trust test= 2.33D-01 RLast= 2.63D-01 DXMaxT set to 1.06D-01 ITU= 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00194 0.00237 0.00238 0.00353 0.00362 Eigenvalues --- 0.02003 0.02512 0.04710 0.04775 0.05155 Eigenvalues --- 0.05445 0.05584 0.05710 0.06258 0.07047 Eigenvalues --- 0.07134 0.09695 0.11124 0.13121 0.13585 Eigenvalues --- 0.15742 0.15902 0.16000 0.16005 0.16121 Eigenvalues --- 0.16367 0.21836 0.22311 0.23551 0.24478 Eigenvalues --- 0.24970 0.25161 0.26416 0.28154 0.28556 Eigenvalues --- 0.28615 0.28709 0.34118 0.34606 0.34781 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34816 Eigenvalues --- 0.34819 0.34827 0.35341 0.37239 0.74004 Eigenvalues --- 0.83854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.17026511D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31189 0.23568 0.45243 Iteration 1 RMS(Cart)= 0.05431427 RMS(Int)= 0.00097410 Iteration 2 RMS(Cart)= 0.00145148 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86052 -0.00076 -0.00091 -0.00090 -0.00181 2.85870 R2 2.05655 -0.00014 -0.00015 -0.00010 -0.00026 2.05629 R3 2.06712 -0.00014 -0.00025 0.00008 -0.00017 2.06695 R4 2.06595 0.00025 0.00030 0.00013 0.00042 2.06637 R5 2.89513 -0.00020 -0.00026 0.00027 0.00001 2.89513 R6 2.28095 -0.00052 0.00001 -0.00094 -0.00094 2.28001 R7 2.85413 0.00064 0.00215 -0.00030 0.00185 2.85598 R8 2.06235 0.00008 0.00125 -0.00075 0.00050 2.06284 R9 2.06666 0.00028 -0.00062 0.00077 0.00016 2.06681 R10 2.52753 0.00337 0.01266 -0.00481 0.00785 2.53539 R11 2.27593 0.00213 0.00045 0.00072 0.00118 2.27711 R12 2.74732 -0.00299 -0.00581 -0.00153 -0.00734 2.73999 R13 2.85784 0.00000 0.00062 -0.00076 -0.00015 2.85770 R14 2.06148 -0.00012 0.00017 -0.00032 -0.00015 2.06134 R15 2.06236 -0.00022 -0.00040 0.00011 -0.00029 2.06206 R16 2.06512 -0.00048 -0.00085 -0.00010 -0.00095 2.06417 R17 2.06261 0.00015 0.00018 0.00015 0.00034 2.06294 R18 2.06176 0.00022 0.00038 0.00005 0.00043 2.06219 A1 1.91972 -0.00049 -0.00345 0.00070 -0.00275 1.91698 A2 1.92459 0.00044 0.00022 0.00165 0.00187 1.92646 A3 1.92110 -0.00022 0.00248 -0.00245 0.00003 1.92113 A4 1.91487 0.00025 0.00025 0.00109 0.00134 1.91621 A5 1.91448 0.00008 0.00071 -0.00085 -0.00015 1.91433 A6 1.86844 -0.00003 -0.00009 -0.00016 -0.00025 1.86818 A7 2.01878 -0.00066 -0.00186 -0.00068 -0.00247 2.01631 A8 2.13700 -0.00023 -0.00072 0.00005 -0.00060 2.13641 A9 2.12739 0.00089 0.00234 0.00066 0.00307 2.13046 A10 1.96047 -0.00010 -0.00031 0.00191 0.00161 1.96208 A11 1.90602 0.00004 -0.00251 0.00018 -0.00231 1.90371 A12 1.88233 -0.00006 0.00142 -0.00011 0.00133 1.88365 A13 1.90271 -0.00018 -0.00444 0.00053 -0.00390 1.89881 A14 1.92379 0.00055 0.00897 -0.00264 0.00633 1.93011 A15 1.88707 -0.00025 -0.00336 0.00008 -0.00329 1.88378 A16 1.94632 -0.00126 -0.00210 -0.00164 -0.00374 1.94258 A17 2.16621 -0.00010 0.00131 -0.00059 0.00072 2.16693 A18 2.17065 0.00136 0.00079 0.00224 0.00303 2.17368 A19 2.03018 -0.00111 -0.00389 -0.00025 -0.00413 2.02605 A20 1.88481 -0.00132 -0.00433 -0.00172 -0.00605 1.87876 A21 1.89310 -0.00055 -0.00372 -0.00167 -0.00538 1.88772 A22 1.89588 0.00017 -0.00121 -0.00173 -0.00294 1.89294 A23 1.95274 0.00106 0.00325 0.00215 0.00540 1.95814 A24 1.95326 0.00077 0.00406 0.00163 0.00568 1.95894 A25 1.88256 -0.00018 0.00153 0.00112 0.00264 1.88521 A26 1.91809 -0.00110 -0.00455 -0.00108 -0.00563 1.91246 A27 1.93706 0.00046 0.00166 0.00110 0.00276 1.93982 A28 1.93373 0.00061 0.00272 0.00045 0.00316 1.93689 A29 1.88887 0.00021 0.00058 -0.00047 0.00011 1.88898 A30 1.89027 0.00016 -0.00007 -0.00007 -0.00014 1.89012 A31 1.89457 -0.00035 -0.00038 0.00004 -0.00034 1.89423 D1 -3.07544 -0.00029 -0.02985 0.01968 -0.01018 -3.08562 D2 0.06154 -0.00013 -0.03482 0.02520 -0.00961 0.05193 D3 -0.96127 -0.00002 -0.03164 0.02256 -0.00909 -0.97036 D4 2.17571 0.00015 -0.03660 0.02808 -0.00852 2.16719 D5 1.09631 0.00008 -0.03009 0.02186 -0.00824 1.08807 D6 -2.04989 0.00024 -0.03506 0.02739 -0.00767 -2.05756 D7 -3.03194 0.00034 0.01516 -0.01332 0.00184 -3.03009 D8 -0.91886 0.00007 0.00766 -0.01127 -0.00362 -0.92248 D9 1.12790 -0.00023 0.00310 -0.01114 -0.00804 1.11986 D10 0.11424 0.00019 0.02009 -0.01881 0.00129 0.11552 D11 2.22731 -0.00009 0.01258 -0.01676 -0.00417 2.22314 D12 -2.00911 -0.00039 0.00803 -0.01662 -0.00859 -2.01771 D13 -1.45937 -0.00031 -0.04816 0.00744 -0.04072 -1.50009 D14 1.67661 -0.00011 -0.04708 0.00876 -0.03832 1.63829 D15 2.70884 -0.00017 -0.04178 0.00560 -0.03617 2.67267 D16 -0.43837 0.00003 -0.04070 0.00692 -0.03378 -0.47215 D17 0.64014 -0.00008 -0.04025 0.00674 -0.03353 0.60662 D18 -2.50706 0.00012 -0.03917 0.00806 -0.03113 -2.53819 D19 2.98512 0.00183 0.08005 0.00509 0.08514 3.07026 D20 -0.15084 0.00164 0.07896 0.00378 0.08274 -0.06810 D21 -3.11013 0.00011 -0.01625 0.01268 -0.00357 -3.11370 D22 -0.99058 0.00029 -0.01702 0.01328 -0.00374 -0.99432 D23 1.05127 -0.00013 -0.01788 0.01275 -0.00513 1.04614 D24 3.13796 -0.00022 -0.00103 0.00098 -0.00005 3.13791 D25 -1.05652 -0.00038 -0.00221 0.00039 -0.00181 -1.05833 D26 1.04963 -0.00010 0.00028 0.00148 0.00176 1.05139 D27 1.05582 0.00067 0.00440 0.00286 0.00727 1.06309 D28 -3.13866 0.00051 0.00323 0.00227 0.00550 -3.13316 D29 -1.03251 0.00079 0.00571 0.00336 0.00907 -1.02344 D30 -1.05935 -0.00040 -0.00290 -0.00129 -0.00419 -1.06354 D31 1.02935 -0.00056 -0.00407 -0.00187 -0.00595 1.02340 D32 3.13551 -0.00028 -0.00159 -0.00079 -0.00238 3.13312 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.178716 0.001800 NO RMS Displacement 0.054216 0.001200 NO Predicted change in Energy=-2.260752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021335 0.151381 0.223280 2 6 0 -0.028158 0.212570 1.733993 3 6 0 1.300882 -0.050441 2.449269 4 6 0 1.142600 -0.125205 3.950417 5 8 0 1.203709 1.093467 4.508251 6 6 0 0.971730 1.152371 5.938299 7 6 0 1.044935 2.604172 6.355133 8 1 0 0.870299 2.685489 7.430323 9 1 0 2.026788 3.027847 6.135607 10 1 0 0.288024 3.197345 5.839297 11 1 0 -0.005984 0.713879 6.142433 12 1 0 1.726270 0.541208 6.436157 13 8 0 0.979100 -1.149747 4.563270 14 1 0 1.717568 -0.994079 2.092151 15 1 0 1.994753 0.749284 2.175068 16 8 0 -1.043592 0.456204 2.338352 17 1 0 -0.952943 0.406555 -0.188689 18 1 0 0.778189 0.841070 -0.161246 19 1 0 0.307514 -0.852445 -0.102493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512761 0.000000 3 C 2.575461 1.532039 0.000000 4 C 3.901958 2.529288 1.511319 0.000000 5 O 4.543842 3.160693 2.357408 1.341669 0.000000 6 C 5.879343 4.422578 3.705190 2.369193 1.449939 7 C 6.683080 5.312836 4.729509 3.638915 2.391321 8 H 7.686605 6.274610 5.699264 4.481506 3.344279 9 H 6.873972 5.614516 4.857147 3.936824 2.658490 10 H 6.394425 5.085507 4.802737 3.916313 2.652634 11 H 5.945882 4.436907 3.991433 2.613091 2.068331 12 H 6.454347 5.029549 4.052934 2.638879 2.072409 13 O 4.630957 3.297770 2.404375 1.204993 2.255102 14 H 2.771635 2.152170 1.091610 2.130418 3.234105 15 H 2.839250 2.138873 1.093710 2.154706 2.487560 16 O 2.387575 1.206529 2.401156 2.777809 3.188248 17 H 1.088141 2.142327 3.499629 4.669718 5.213851 18 H 1.093781 2.153401 2.807630 4.239369 4.695633 19 H 1.093478 2.149329 2.853329 4.201467 5.084162 6 7 8 9 10 6 C 0.000000 7 C 1.512229 0.000000 8 H 2.141698 1.092311 0.000000 9 H 2.160899 1.091663 1.769454 0.000000 10 H 2.158512 1.091263 1.769860 1.771956 0.000000 11 H 1.090812 2.173218 2.512723 3.080041 2.519114 12 H 1.091197 2.174075 2.513761 2.522699 3.078937 13 O 2.681513 4.160171 4.789662 4.584995 4.582908 14 H 4.467256 5.618974 6.538590 5.711483 5.801098 15 H 3.920582 4.670729 5.712354 4.569326 4.725728 16 O 4.183993 5.011012 5.878848 5.519033 4.641517 17 H 6.465338 7.186282 8.158866 7.466370 6.757598 18 H 6.110549 6.755951 7.812956 6.781692 6.465200 19 H 6.399348 7.361585 8.341284 7.544963 7.190692 11 12 13 14 15 11 H 0.000000 12 H 1.765443 0.000000 13 O 2.633866 2.631596 0.000000 14 H 4.721497 4.607338 2.583795 0.000000 15 H 4.443443 4.274606 3.215801 1.767207 0.000000 16 O 3.951463 4.946854 3.408904 3.128568 3.056812 17 H 6.408923 7.147370 5.360596 3.780957 3.793906 18 H 6.353540 6.671918 5.130767 3.054177 2.635681 19 H 6.445988 6.834404 4.723216 2.612427 3.255702 16 17 18 19 16 O 0.000000 17 H 2.529154 0.000000 18 H 3.116888 1.785042 0.000000 19 H 3.081522 1.783610 1.758687 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.376225 -0.563115 -0.333542 2 6 0 1.958208 -0.340975 0.144296 3 6 0 1.095954 0.561550 -0.744022 4 6 0 -0.250802 0.860702 -0.126898 5 8 0 -1.143091 -0.098804 -0.415416 6 6 0 -2.447780 0.037303 0.202308 7 6 0 -3.279627 -1.154231 -0.216158 8 1 0 -4.271430 -1.085203 0.236285 9 1 0 -3.400576 -1.188697 -1.300552 10 1 0 -2.817953 -2.087276 0.111161 11 1 0 -2.308944 0.083678 1.283254 12 1 0 -2.886886 0.982018 -0.122363 13 8 0 -0.487487 1.835386 0.540918 14 1 0 1.622031 1.502894 -0.913517 15 1 0 0.974194 0.065000 -1.710880 16 8 0 1.530200 -0.842861 1.154559 17 1 0 3.885045 -1.258612 0.330865 18 1 0 3.376971 -0.957684 -1.353675 19 1 0 3.917498 0.386711 -0.356974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1716834 0.8336345 0.7533047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.8747660523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.99D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.016082 -0.002085 -0.000499 Ang= 1.86 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496782948 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0039 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 0.000215515 0.000522830 -0.000019107 2 6 0.000096781 0.000067349 0.000057974 3 6 -0.000096779 0.000278928 -0.000092510 4 6 -0.000083194 -0.000517375 -0.000178306 5 8 0.000024706 0.000297179 0.000070901 6 6 -0.000087893 -0.000098270 0.000095981 7 6 0.000008470 0.000119383 0.000081757 8 1 -0.000004573 -0.000004496 0.000001823 9 1 -0.000018785 -0.000026808 -0.000005138 10 1 0.000004614 -0.000023891 -0.000007088 11 1 0.000068973 0.000012431 0.000007248 12 1 -0.000013599 0.000020088 -0.000014565 13 8 0.000033695 0.000090606 0.000044095 14 1 -0.000008643 -0.000075029 -0.000020036 15 1 0.000029203 -0.000052778 -0.000066842 16 8 -0.000022209 -0.000144501 -0.000016252 17 1 -0.000035632 -0.000141466 0.000056815 18 1 -0.000030529 -0.000167386 -0.000034627 19 1 -0.000080121 -0.000156796 0.000037877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522830 RMS 0.000133960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378165 RMS 0.000076852 Search for a local minimum. Step number 11 out of a maximum of 91 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 5 7 6 8 9 10 11 DE= -2.38D-04 DEPred=-2.26D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.7838D-01 4.5657D-01 Trust test= 1.05D+00 RLast= 1.52D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.00362 0.00370 Eigenvalues --- 0.01999 0.02845 0.04746 0.04775 0.05200 Eigenvalues --- 0.05414 0.05609 0.05646 0.06242 0.07016 Eigenvalues --- 0.07131 0.09737 0.11120 0.13251 0.13556 Eigenvalues --- 0.15759 0.15954 0.15999 0.16005 0.16250 Eigenvalues --- 0.16387 0.21852 0.22387 0.23563 0.24559 Eigenvalues --- 0.24978 0.25179 0.26436 0.28185 0.28548 Eigenvalues --- 0.28625 0.28656 0.34193 0.34766 0.34776 Eigenvalues --- 0.34807 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34818 0.34827 0.35778 0.38306 0.74166 Eigenvalues --- 0.83628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.35007609D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95707 0.00601 0.00549 0.03143 Iteration 1 RMS(Cart)= 0.00709015 RMS(Int)= 0.00005019 Iteration 2 RMS(Cart)= 0.00005200 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85870 -0.00004 0.00001 -0.00024 -0.00023 2.85847 R2 2.05629 -0.00002 0.00000 -0.00008 -0.00008 2.05621 R3 2.06695 -0.00012 -0.00001 -0.00030 -0.00031 2.06663 R4 2.06637 0.00011 0.00000 0.00031 0.00032 2.06669 R5 2.89513 -0.00017 -0.00001 -0.00057 -0.00058 2.89455 R6 2.28001 -0.00002 0.00003 -0.00007 -0.00004 2.27997 R7 2.85598 0.00010 0.00006 0.00021 0.00027 2.85625 R8 2.06284 0.00007 0.00006 0.00005 0.00010 2.06295 R9 2.06681 -0.00001 -0.00004 0.00011 0.00007 2.06688 R10 2.53539 0.00038 0.00046 0.00027 0.00073 2.53612 R11 2.27711 -0.00006 -0.00003 0.00003 0.00000 2.27711 R12 2.73999 0.00015 -0.00008 0.00049 0.00041 2.74040 R13 2.85770 0.00009 0.00005 0.00020 0.00025 2.85795 R14 2.06134 -0.00007 0.00001 -0.00024 -0.00023 2.06111 R15 2.06206 -0.00003 -0.00001 -0.00006 -0.00007 2.06199 R16 2.06417 0.00000 -0.00002 0.00001 0.00000 2.06417 R17 2.06294 -0.00002 0.00000 -0.00005 -0.00005 2.06289 R18 2.06219 -0.00001 0.00001 -0.00005 -0.00004 2.06215 A1 1.91698 -0.00008 -0.00011 -0.00038 -0.00050 1.91648 A2 1.92646 0.00022 -0.00006 0.00229 0.00223 1.92870 A3 1.92113 -0.00018 0.00015 -0.00218 -0.00203 1.91911 A4 1.91621 0.00007 -0.00004 0.00145 0.00142 1.91763 A5 1.91433 -0.00003 0.00005 -0.00135 -0.00130 1.91302 A6 1.86818 0.00001 0.00001 0.00016 0.00018 1.86836 A7 2.01631 -0.00003 -0.00001 -0.00007 -0.00008 2.01623 A8 2.13641 0.00000 -0.00003 -0.00002 -0.00004 2.13636 A9 2.13046 0.00003 0.00003 0.00010 0.00013 2.13059 A10 1.96208 -0.00001 -0.00007 0.00020 0.00013 1.96221 A11 1.90371 -0.00003 -0.00006 -0.00081 -0.00087 1.90284 A12 1.88365 0.00001 0.00004 0.00069 0.00073 1.88438 A13 1.89881 -0.00004 -0.00013 -0.00065 -0.00078 1.89803 A14 1.93011 0.00009 0.00030 0.00066 0.00096 1.93107 A15 1.88378 -0.00002 -0.00007 -0.00012 -0.00019 1.88359 A16 1.94258 0.00006 0.00002 0.00017 0.00019 1.94276 A17 2.16693 0.00007 0.00005 0.00017 0.00022 2.16715 A18 2.17368 -0.00013 -0.00007 -0.00034 -0.00041 2.17327 A19 2.02605 -0.00001 -0.00009 -0.00004 -0.00014 2.02591 A20 1.87876 0.00003 -0.00003 0.00005 0.00002 1.87878 A21 1.88772 0.00000 0.00000 0.00007 0.00007 1.88779 A22 1.89294 -0.00001 0.00003 -0.00033 -0.00030 1.89264 A23 1.95814 0.00000 -0.00001 0.00027 0.00026 1.95840 A24 1.95894 -0.00002 0.00002 -0.00010 -0.00007 1.95886 A25 1.88521 0.00000 -0.00001 0.00002 0.00001 1.88522 A26 1.91246 0.00001 -0.00006 0.00010 0.00003 1.91249 A27 1.93982 -0.00003 -0.00001 -0.00013 -0.00014 1.93968 A28 1.93689 -0.00002 0.00004 -0.00017 -0.00014 1.93676 A29 1.88898 0.00001 0.00004 0.00004 0.00007 1.88906 A30 1.89012 0.00001 0.00001 0.00013 0.00014 1.89026 A31 1.89423 0.00002 -0.00001 0.00005 0.00004 1.89427 D1 -3.08562 -0.00014 -0.00163 0.01112 0.00949 -3.07613 D2 0.05193 -0.00006 -0.00154 0.01553 0.01400 0.06593 D3 -0.97036 0.00004 -0.00178 0.01416 0.01238 -0.95798 D4 2.16719 0.00011 -0.00169 0.01858 0.01689 2.18408 D5 1.08807 0.00006 -0.00171 0.01443 0.01271 1.10079 D6 -2.05756 0.00014 -0.00162 0.01884 0.01722 -2.04034 D7 -3.03009 0.00011 0.00091 0.00466 0.00557 -3.02452 D8 -0.92248 0.00003 0.00065 0.00342 0.00407 -0.91841 D9 1.11986 0.00000 0.00055 0.00323 0.00378 1.12364 D10 0.11552 0.00003 0.00081 0.00027 0.00108 0.11660 D11 2.22314 -0.00004 0.00056 -0.00097 -0.00042 2.22272 D12 -2.01771 -0.00007 0.00045 -0.00117 -0.00071 -2.01842 D13 -1.50009 -0.00004 -0.00162 0.00502 0.00340 -1.49669 D14 1.63829 -0.00003 -0.00170 0.00575 0.00404 1.64233 D15 2.67267 0.00003 -0.00141 0.00635 0.00494 2.67761 D16 -0.47215 0.00004 -0.00149 0.00708 0.00559 -0.46656 D17 0.60662 0.00002 -0.00141 0.00650 0.00509 0.61171 D18 -2.53819 0.00003 -0.00149 0.00723 0.00574 -2.53246 D19 3.07026 0.00002 0.00005 0.00111 0.00116 3.07142 D20 -0.06810 0.00001 0.00013 0.00038 0.00051 -0.06759 D21 -3.11370 -0.00001 -0.00100 0.00134 0.00034 -3.11336 D22 -0.99432 0.00001 -0.00103 0.00173 0.00070 -0.99362 D23 1.04614 0.00000 -0.00103 0.00162 0.00059 1.04673 D24 3.13791 0.00001 -0.00004 -0.00037 -0.00041 3.13751 D25 -1.05833 0.00001 -0.00004 -0.00034 -0.00038 -1.05872 D26 1.05139 0.00000 -0.00003 -0.00048 -0.00051 1.05088 D27 1.06309 -0.00001 -0.00001 -0.00065 -0.00066 1.06242 D28 -3.13316 -0.00001 -0.00001 -0.00062 -0.00064 -3.13380 D29 -1.02344 -0.00002 0.00000 -0.00076 -0.00077 -1.02420 D30 -1.06354 0.00000 -0.00001 -0.00080 -0.00081 -1.06435 D31 1.02340 0.00001 -0.00001 -0.00077 -0.00079 1.02261 D32 3.13312 -0.00001 -0.00001 -0.00092 -0.00092 3.13220 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.032210 0.001800 NO RMS Displacement 0.007091 0.001200 NO Predicted change in Energy=-3.418358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020964 0.150134 0.223068 2 6 0 -0.026522 0.217440 1.733462 3 6 0 1.302125 -0.047814 2.447983 4 6 0 1.144342 -0.123798 3.949263 5 8 0 1.202946 1.094926 4.508182 6 6 0 0.972573 1.151858 5.938789 7 6 0 1.041947 2.603619 6.356898 8 1 0 0.868022 2.683506 7.432309 9 1 0 2.022388 3.030193 6.136819 10 1 0 0.282909 3.194947 5.842115 11 1 0 -0.003282 0.709973 6.143862 12 1 0 1.729841 0.542675 6.434846 13 8 0 0.983815 -1.148972 4.561850 14 1 0 1.716067 -0.992549 2.090408 15 1 0 1.998074 0.749990 2.173310 16 8 0 -1.041307 0.462860 2.338144 17 1 0 -0.950311 0.416822 -0.188594 18 1 0 0.787957 0.825334 -0.166578 19 1 0 0.290469 -0.860220 -0.097264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512639 0.000000 3 C 2.575035 1.531732 0.000000 4 C 3.901481 2.529257 1.511460 0.000000 5 O 4.544438 3.159216 2.357989 1.342055 0.000000 6 C 5.880347 4.422229 3.705880 2.369602 1.450155 7 C 6.684749 5.311463 4.730477 3.639505 2.391617 8 H 7.688214 6.273639 5.700181 4.482066 3.344590 9 H 6.875528 5.612412 4.858026 3.937515 2.658797 10 H 6.396342 5.083535 4.803586 3.916507 2.652534 11 H 5.947253 4.437878 3.992224 2.613136 2.068484 12 H 6.454498 5.029275 4.052986 2.639151 2.072350 13 O 4.630312 3.299643 2.404642 1.204995 2.255211 14 H 2.768765 2.151302 1.091664 2.130009 3.235193 15 H 2.841168 2.139174 1.093747 2.155545 2.490549 16 O 2.387419 1.206508 2.400943 2.777938 3.185160 17 H 1.088101 2.141831 3.498699 4.669230 5.211146 18 H 1.093616 2.154776 2.804047 4.238869 4.700880 19 H 1.093646 2.147881 2.856875 4.200691 5.085798 6 7 8 9 10 6 C 0.000000 7 C 1.512362 0.000000 8 H 2.141839 1.092309 0.000000 9 H 2.160896 1.091635 1.769477 0.000000 10 H 2.158517 1.091242 1.769928 1.771943 0.000000 11 H 1.090693 2.173426 2.512786 3.080066 2.519534 12 H 1.091160 2.174112 2.514123 2.522330 3.078878 13 O 2.681401 4.160231 4.789659 4.585258 4.582574 14 H 4.467807 5.620480 6.539760 5.713994 5.802100 15 H 3.923262 4.674669 5.715992 4.572671 4.730722 16 O 4.182712 5.007313 5.875995 5.514287 4.636341 17 H 6.463945 7.182941 8.156124 7.461736 6.753389 18 H 6.116878 6.766280 7.823189 6.791026 6.478775 19 H 6.399036 7.363363 8.341824 7.549745 7.191708 11 12 13 14 15 11 H 0.000000 12 H 1.765326 0.000000 13 O 2.633022 2.631794 0.000000 14 H 4.720724 4.607737 2.582380 0.000000 15 H 4.446607 4.274999 3.215572 1.767157 0.000000 16 O 3.952474 4.946575 3.412330 3.127731 3.057361 17 H 6.409587 7.146259 5.362768 3.780179 3.792436 18 H 6.360897 6.674267 5.127794 3.043036 2.635362 19 H 6.442318 6.834352 4.719264 2.614527 3.265609 16 17 18 19 16 O 0.000000 17 H 2.528795 0.000000 18 H 3.122695 1.785761 0.000000 19 H 3.074961 1.782895 1.758803 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.377485 -0.559372 -0.331944 2 6 0 1.957253 -0.344056 0.142036 3 6 0 1.096781 0.563445 -0.742404 4 6 0 -0.250234 0.861307 -0.124876 5 8 0 -1.142716 -0.098066 -0.415035 6 6 0 -2.448038 0.037957 0.201877 7 6 0 -3.279846 -1.153343 -0.217815 8 1 0 -4.271841 -1.084617 0.234249 9 1 0 -3.400239 -1.186921 -1.302270 10 1 0 -2.818198 -2.086555 0.108994 11 1 0 -2.310065 0.084155 1.282821 12 1 0 -2.886587 0.982805 -0.123033 13 8 0 -0.487627 1.835073 0.544032 14 1 0 1.624098 1.505322 -0.905300 15 1 0 0.976220 0.073060 -1.712595 16 8 0 1.527812 -0.851180 1.149045 17 1 0 3.881767 -1.266393 0.323635 18 1 0 3.385834 -0.933978 -1.359366 19 1 0 3.918855 0.390880 -0.332707 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1725011 0.8338701 0.7530630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.8659187194 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.01D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001691 0.000147 0.000049 Ang= -0.19 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496787019 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0039 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 0.000150040 0.000424622 -0.000056788 2 6 0.000037548 -0.000191617 0.000051324 3 6 -0.000050483 0.000180426 0.000008896 4 6 0.000036036 -0.000163561 0.000027302 5 8 0.000009382 0.000072611 -0.000009263 6 6 0.000009645 -0.000041002 -0.000021314 7 6 -0.000007702 0.000027588 0.000034845 8 1 -0.000005459 -0.000006957 -0.000000337 9 1 -0.000008325 -0.000013419 -0.000005866 10 1 -0.000004393 -0.000011485 -0.000001685 11 1 -0.000000871 0.000006573 0.000014281 12 1 -0.000005081 0.000006459 0.000015447 13 8 0.000001901 0.000082033 -0.000050448 14 1 0.000027438 -0.000040316 -0.000027809 15 1 -0.000011744 -0.000034614 0.000013851 16 8 -0.000058879 -0.000010019 0.000000080 17 1 -0.000031778 -0.000071698 -0.000002721 18 1 -0.000026762 -0.000114938 -0.000033977 19 1 -0.000060513 -0.000100684 0.000044181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424622 RMS 0.000081227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157804 RMS 0.000038159 Search for a local minimum. Step number 12 out of a maximum of 91 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 7 6 8 9 10 11 12 DE= -4.07D-06 DEPred=-3.42D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 3.0000D-01 1.1278D-01 Trust test= 1.19D+00 RLast= 3.76D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00091 0.00228 0.00237 0.00361 0.00391 Eigenvalues --- 0.02032 0.03125 0.04752 0.04814 0.05219 Eigenvalues --- 0.05412 0.05609 0.05678 0.06099 0.06276 Eigenvalues --- 0.07102 0.09779 0.11168 0.13398 0.13558 Eigenvalues --- 0.15685 0.15863 0.15978 0.16004 0.16146 Eigenvalues --- 0.16286 0.21883 0.22479 0.23556 0.24598 Eigenvalues --- 0.24955 0.25257 0.26490 0.28186 0.28602 Eigenvalues --- 0.28652 0.29295 0.34215 0.34563 0.34769 Eigenvalues --- 0.34787 0.34812 0.34812 0.34813 0.34815 Eigenvalues --- 0.34823 0.34966 0.35857 0.38880 0.74504 Eigenvalues --- 0.83507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.31294695D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00183 -0.88756 -0.02829 -0.02763 -0.05836 Iteration 1 RMS(Cart)= 0.01362357 RMS(Int)= 0.00020971 Iteration 2 RMS(Cart)= 0.00021336 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85847 0.00004 -0.00032 0.00035 0.00003 2.85851 R2 2.05621 0.00001 -0.00009 0.00009 0.00000 2.05621 R3 2.06663 -0.00008 -0.00030 -0.00038 -0.00068 2.06595 R4 2.06669 0.00007 0.00033 0.00031 0.00064 2.06733 R5 2.89455 -0.00002 -0.00055 -0.00001 -0.00056 2.89399 R6 2.27997 0.00005 -0.00015 0.00021 0.00006 2.28003 R7 2.85625 -0.00001 0.00020 -0.00009 0.00011 2.85636 R8 2.06295 0.00006 0.00000 0.00030 0.00030 2.06325 R9 2.06688 -0.00004 0.00017 -0.00025 -0.00009 2.06680 R10 2.53612 0.00006 0.00002 0.00031 0.00032 2.53644 R11 2.27711 -0.00009 0.00008 -0.00016 -0.00008 2.27704 R12 2.74040 0.00003 0.00032 0.00007 0.00039 2.74079 R13 2.85795 0.00001 0.00016 -0.00001 0.00015 2.85810 R14 2.06111 0.00000 -0.00026 0.00006 -0.00020 2.06091 R15 2.06199 0.00000 -0.00005 0.00001 -0.00004 2.06195 R16 2.06417 0.00000 0.00000 -0.00002 -0.00002 2.06415 R17 2.06289 -0.00001 -0.00004 -0.00002 -0.00006 2.06283 R18 2.06215 0.00000 -0.00004 0.00000 -0.00004 2.06211 A1 1.91648 0.00000 -0.00037 0.00009 -0.00029 1.91619 A2 1.92870 0.00016 0.00242 0.00198 0.00440 1.93310 A3 1.91911 -0.00016 -0.00234 -0.00197 -0.00432 1.91479 A4 1.91763 0.00002 0.00154 0.00106 0.00259 1.92022 A5 1.91302 -0.00002 -0.00141 -0.00127 -0.00270 1.91032 A6 1.86836 0.00001 0.00016 0.00009 0.00025 1.86861 A7 2.01623 0.00000 -0.00012 -0.00003 -0.00017 2.01606 A8 2.13636 -0.00003 -0.00002 -0.00022 -0.00026 2.13611 A9 2.13059 0.00003 0.00018 0.00025 0.00041 2.13100 A10 1.96221 0.00004 0.00035 0.00037 0.00071 1.96292 A11 1.90284 -0.00003 -0.00081 -0.00020 -0.00101 1.90183 A12 1.88438 0.00001 0.00070 0.00023 0.00092 1.88531 A13 1.89803 -0.00001 -0.00066 -0.00004 -0.00070 1.89733 A14 1.93107 -0.00001 0.00054 -0.00012 0.00042 1.93149 A15 1.88359 0.00000 -0.00014 -0.00026 -0.00040 1.88319 A16 1.94276 -0.00001 0.00003 -0.00012 -0.00009 1.94267 A17 2.16715 0.00001 0.00013 -0.00002 0.00012 2.16726 A18 2.17327 0.00000 -0.00016 0.00014 -0.00002 2.17325 A19 2.02591 -0.00001 -0.00011 -0.00004 -0.00015 2.02576 A20 1.87878 0.00000 -0.00012 -0.00003 -0.00015 1.87863 A21 1.88779 0.00001 -0.00007 0.00009 0.00002 1.88781 A22 1.89264 0.00001 -0.00048 0.00045 -0.00003 1.89261 A23 1.95840 -0.00001 0.00046 -0.00033 0.00013 1.95853 A24 1.95886 -0.00001 0.00005 -0.00012 -0.00007 1.95880 A25 1.88522 0.00000 0.00012 -0.00002 0.00010 1.88532 A26 1.91249 0.00000 -0.00002 0.00005 0.00002 1.91251 A27 1.93968 -0.00002 -0.00004 -0.00020 -0.00024 1.93943 A28 1.93676 -0.00001 -0.00012 -0.00006 -0.00018 1.93658 A29 1.88906 0.00001 0.00001 0.00013 0.00014 1.88920 A30 1.89026 0.00001 0.00013 0.00006 0.00019 1.89045 A31 1.89427 0.00001 0.00005 0.00003 0.00009 1.89436 D1 -3.07613 -0.00005 0.01219 0.01598 0.02817 -3.04796 D2 0.06593 -0.00006 0.01729 0.01560 0.03289 0.09882 D3 -0.95798 0.00007 0.01544 0.01865 0.03410 -0.92388 D4 2.18408 0.00006 0.02054 0.01827 0.03882 2.22290 D5 1.10079 0.00008 0.01567 0.01875 0.03441 1.13520 D6 -2.04034 0.00007 0.02077 0.01837 0.03914 -2.00121 D7 -3.02452 0.00000 0.00385 0.00294 0.00679 -3.01774 D8 -0.91841 0.00000 0.00269 0.00299 0.00567 -0.91273 D9 1.12364 -0.00001 0.00247 0.00269 0.00516 1.12880 D10 0.11660 0.00001 -0.00123 0.00331 0.00208 0.11869 D11 2.22272 0.00001 -0.00239 0.00336 0.00097 2.22369 D12 -2.01842 0.00000 -0.00261 0.00307 0.00046 -2.01796 D13 -1.49669 -0.00002 0.00497 -0.00463 0.00034 -1.49634 D14 1.64233 -0.00003 0.00576 -0.00484 0.00093 1.64326 D15 2.67761 0.00000 0.00622 -0.00459 0.00164 2.67925 D16 -0.46656 -0.00001 0.00702 -0.00480 0.00222 -0.46433 D17 0.61171 0.00001 0.00648 -0.00417 0.00231 0.61402 D18 -2.53246 0.00000 0.00727 -0.00438 0.00289 -2.52956 D19 3.07142 -0.00001 0.00104 -0.00017 0.00087 3.07229 D20 -0.06759 0.00000 0.00024 0.00004 0.00029 -0.06730 D21 -3.11336 0.00000 0.00203 -0.00136 0.00067 -3.11269 D22 -0.99362 -0.00001 0.00247 -0.00172 0.00075 -0.99287 D23 1.04673 0.00000 0.00231 -0.00146 0.00086 1.04759 D24 3.13751 0.00000 -0.00029 -0.00018 -0.00047 3.13704 D25 -1.05872 0.00000 -0.00031 -0.00012 -0.00043 -1.05914 D26 1.05088 -0.00001 -0.00036 -0.00025 -0.00061 1.05027 D27 1.06242 -0.00001 -0.00040 -0.00008 -0.00047 1.06195 D28 -3.13380 0.00000 -0.00042 -0.00001 -0.00043 -3.13423 D29 -1.02420 -0.00001 -0.00047 -0.00015 -0.00061 -1.02482 D30 -1.06435 0.00001 -0.00092 0.00028 -0.00065 -1.06500 D31 1.02261 0.00001 -0.00095 0.00034 -0.00061 1.02201 D32 3.13220 0.00000 -0.00099 0.00021 -0.00078 3.13142 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.066894 0.001800 NO RMS Displacement 0.013623 0.001200 NO Predicted change in Energy=-3.883746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020516 0.147479 0.222194 2 6 0 -0.025401 0.221302 1.732350 3 6 0 1.303692 -0.041565 2.446290 4 6 0 1.147175 -0.120589 3.947606 5 8 0 1.202508 1.097559 4.508522 6 6 0 0.974025 1.151148 5.939772 7 6 0 1.038176 2.602607 6.360044 8 1 0 0.865093 2.680200 7.435748 9 1 0 2.016746 3.033111 6.139446 10 1 0 0.276330 3.191599 5.846780 11 1 0 0.000415 0.704931 6.145567 12 1 0 1.734619 0.544371 6.433633 13 8 0 0.990748 -1.147233 4.558711 14 1 0 1.718749 -0.985452 2.087284 15 1 0 1.998750 0.757147 2.172177 16 8 0 -1.040643 0.465187 2.336948 17 1 0 -0.942729 0.440517 -0.190423 18 1 0 0.809179 0.792959 -0.173499 19 1 0 0.255071 -0.874353 -0.090279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512657 0.000000 3 C 2.574661 1.531436 0.000000 4 C 3.901271 2.529660 1.511520 0.000000 5 O 4.546688 3.159544 2.358102 1.342227 0.000000 6 C 5.882791 4.423332 3.706165 2.369815 1.450363 7 C 6.688535 5.312002 4.730710 3.639717 2.391717 8 H 7.691772 6.274385 5.700445 4.482313 3.344735 9 H 6.879366 5.612408 4.858136 3.937784 2.658808 10 H 6.400631 5.083527 4.803349 3.916098 2.652121 11 H 5.949580 4.439712 3.992547 2.612963 2.068598 12 H 6.455823 5.030319 4.053138 2.639620 2.072489 13 O 4.628500 3.300570 2.404736 1.204955 2.255316 14 H 2.765156 2.150416 1.091824 2.129667 3.235403 15 H 2.843860 2.139571 1.093702 2.155863 2.491664 16 O 2.387296 1.206539 2.400971 2.779190 3.185491 17 H 1.088101 2.141635 3.497293 4.669670 5.207094 18 H 1.093255 2.157679 2.793612 4.234657 4.708377 19 H 1.093982 2.145018 2.868331 4.203395 5.092647 6 7 8 9 10 6 C 0.000000 7 C 1.512441 0.000000 8 H 2.141918 1.092299 0.000000 9 H 2.160769 1.091603 1.769534 0.000000 10 H 2.158441 1.091220 1.770026 1.771954 0.000000 11 H 1.090586 2.173505 2.512753 3.079944 2.519707 12 H 1.091137 2.174117 2.514374 2.521898 3.078770 13 O 2.681448 4.160331 4.789820 4.585485 4.582028 14 H 4.467811 5.620839 6.540015 5.714688 5.801908 15 H 3.924292 4.676180 5.717385 4.573790 4.732441 16 O 4.184467 5.007530 5.876723 5.513697 4.635371 17 H 6.462061 7.176855 8.151251 7.453005 6.745545 18 H 6.125974 6.783396 7.839991 6.806598 6.502397 19 H 6.401646 7.369477 8.345542 7.561829 7.195909 11 12 13 14 15 11 H 0.000000 12 H 1.765283 0.000000 13 O 2.632372 2.632527 0.000000 14 H 4.720140 4.607750 2.581493 0.000000 15 H 4.447909 4.274932 3.215318 1.766991 0.000000 16 O 3.955610 4.948856 3.415066 3.127448 3.057826 17 H 6.411256 7.145425 5.367826 3.782168 3.786084 18 H 6.371220 6.676259 5.117727 3.016820 2.630316 19 H 6.437761 6.838368 4.714742 2.626115 3.289516 16 17 18 19 16 O 0.000000 17 H 2.529388 0.000000 18 H 3.135542 1.787088 0.000000 19 H 3.060176 1.781470 1.758946 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.379418 -0.554655 -0.331233 2 6 0 1.957004 -0.347059 0.139693 3 6 0 1.096562 0.562907 -0.741725 4 6 0 -0.250069 0.860784 -0.123222 5 8 0 -1.143456 -0.097519 -0.414922 6 6 0 -2.448996 0.039165 0.201874 7 6 0 -3.281495 -1.151392 -0.218836 8 1 0 -4.273418 -1.082577 0.233349 9 1 0 -3.401806 -1.183746 -1.303306 10 1 0 -2.820095 -2.085021 0.107062 11 1 0 -2.311252 0.084707 1.282767 12 1 0 -2.886792 0.984436 -0.122746 13 8 0 -0.486737 1.833763 0.547015 14 1 0 1.624771 1.505040 -0.901289 15 1 0 0.975738 0.076471 -1.713818 16 8 0 1.527853 -0.858212 1.144824 17 1 0 3.874995 -1.285539 0.304515 18 1 0 3.398098 -0.889797 -1.371683 19 1 0 3.923935 0.393268 -0.289495 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1759915 0.8334295 0.7525994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.8303710653 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.04D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001740 0.000044 0.000068 Ang= -0.20 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496791007 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0039 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 0.000028407 0.000131671 -0.000035992 2 6 -0.000047727 -0.000252755 0.000038337 3 6 0.000034291 -0.000037426 0.000050937 4 6 0.000095596 0.000074546 0.000044050 5 8 -0.000014481 -0.000060102 0.000042473 6 6 0.000067678 0.000034423 -0.000116114 7 6 -0.000012494 -0.000051062 0.000001946 8 1 -0.000005429 0.000000020 0.000001522 9 1 0.000001302 0.000011975 -0.000000683 10 1 -0.000011385 0.000005565 0.000007672 11 1 -0.000056338 -0.000013263 0.000022914 12 1 0.000001178 -0.000009701 0.000016096 13 8 -0.000033331 0.000038065 -0.000045636 14 1 0.000041995 0.000025723 -0.000030133 15 1 -0.000058521 0.000028580 0.000032131 16 8 0.000011204 0.000086308 -0.000001303 17 1 -0.000008731 0.000007435 -0.000040126 18 1 -0.000008128 -0.000007632 -0.000023753 19 1 -0.000025087 -0.000012369 0.000035662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252755 RMS 0.000054040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076748 RMS 0.000028979 Search for a local minimum. Step number 13 out of a maximum of 91 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 7 6 8 9 10 11 12 13 DE= -3.99D-06 DEPred=-3.88D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 3.0000D-01 2.5906D-01 Trust test= 1.03D+00 RLast= 8.64D-02 DXMaxT set to 2.59D-01 ITU= 1 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00058 0.00236 0.00246 0.00361 0.00379 Eigenvalues --- 0.02035 0.03037 0.04763 0.05035 0.05282 Eigenvalues --- 0.05421 0.05611 0.05706 0.05964 0.06259 Eigenvalues --- 0.07106 0.09759 0.11185 0.13303 0.13562 Eigenvalues --- 0.15458 0.15817 0.15991 0.16004 0.16165 Eigenvalues --- 0.16308 0.21876 0.22535 0.23545 0.24699 Eigenvalues --- 0.24959 0.25256 0.26578 0.28195 0.28604 Eigenvalues --- 0.28655 0.29447 0.34161 0.34640 0.34774 Eigenvalues --- 0.34789 0.34812 0.34813 0.34813 0.34817 Eigenvalues --- 0.34827 0.35120 0.35936 0.39228 0.74539 Eigenvalues --- 0.83249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.63941503D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68980 -1.23621 0.53582 0.00547 0.00511 Iteration 1 RMS(Cart)= 0.01133650 RMS(Int)= 0.00009769 Iteration 2 RMS(Cart)= 0.00010545 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85851 0.00006 0.00017 -0.00004 0.00013 2.85864 R2 2.05621 0.00002 0.00004 0.00001 0.00006 2.05627 R3 2.06595 0.00000 -0.00030 -0.00007 -0.00036 2.06559 R4 2.06733 0.00000 0.00026 0.00008 0.00034 2.06767 R5 2.89399 0.00005 -0.00007 -0.00016 -0.00023 2.89377 R6 2.28003 0.00001 0.00008 -0.00012 -0.00004 2.27999 R7 2.85636 -0.00004 -0.00008 0.00006 -0.00002 2.85633 R8 2.06325 0.00001 0.00015 0.00000 0.00016 2.06340 R9 2.06680 -0.00003 -0.00010 0.00000 -0.00010 2.06670 R10 2.53644 -0.00007 -0.00022 0.00032 0.00010 2.53654 R11 2.27704 -0.00005 -0.00006 -0.00001 -0.00008 2.27696 R12 2.74079 -0.00008 0.00012 -0.00027 -0.00015 2.74064 R13 2.85810 -0.00002 -0.00003 0.00010 0.00007 2.85817 R14 2.06091 0.00006 -0.00001 0.00010 0.00008 2.06099 R15 2.06195 0.00001 0.00001 -0.00002 -0.00001 2.06194 R16 2.06415 0.00000 0.00000 -0.00002 -0.00002 2.06412 R17 2.06283 0.00001 -0.00002 0.00003 0.00001 2.06284 R18 2.06211 0.00001 -0.00001 0.00002 0.00001 2.06211 A1 1.91619 0.00005 0.00009 0.00002 0.00011 1.91630 A2 1.93310 0.00005 0.00179 0.00080 0.00259 1.93569 A3 1.91479 -0.00008 -0.00186 -0.00090 -0.00277 1.91203 A4 1.92022 -0.00003 0.00100 0.00033 0.00132 1.92154 A5 1.91032 -0.00001 -0.00115 -0.00049 -0.00164 1.90869 A6 1.86861 0.00001 0.00007 0.00023 0.00030 1.86891 A7 2.01606 0.00003 -0.00006 0.00011 0.00006 2.01612 A8 2.13611 -0.00002 -0.00015 -0.00005 -0.00020 2.13591 A9 2.13100 -0.00001 0.00018 -0.00005 0.00014 2.13114 A10 1.96292 -0.00002 0.00039 -0.00036 0.00004 1.96295 A11 1.90183 0.00001 -0.00020 0.00024 0.00004 1.90187 A12 1.88531 -0.00001 0.00023 -0.00055 -0.00032 1.88499 A13 1.89733 0.00004 -0.00002 0.00033 0.00032 1.89764 A14 1.93149 -0.00002 -0.00028 0.00024 -0.00003 1.93146 A15 1.88319 0.00000 -0.00015 0.00010 -0.00004 1.88314 A16 1.94267 0.00000 -0.00013 0.00013 0.00000 1.94267 A17 2.16726 -0.00002 -0.00004 0.00007 0.00002 2.16729 A18 2.17325 0.00002 0.00017 -0.00019 -0.00002 2.17323 A19 2.02576 0.00001 0.00001 -0.00009 -0.00007 2.02569 A20 1.87863 0.00000 -0.00005 0.00003 -0.00002 1.87860 A21 1.88781 0.00001 0.00002 -0.00001 0.00001 1.88782 A22 1.89261 0.00001 0.00018 -0.00016 0.00002 1.89263 A23 1.95853 -0.00002 -0.00011 0.00007 -0.00004 1.95849 A24 1.95880 0.00000 -0.00006 0.00005 0.00000 1.95879 A25 1.88532 0.00000 0.00003 0.00001 0.00004 1.88536 A26 1.91251 0.00000 0.00005 -0.00008 -0.00003 1.91249 A27 1.93943 0.00001 -0.00012 0.00011 -0.00001 1.93942 A28 1.93658 0.00001 -0.00008 0.00008 0.00000 1.93658 A29 1.88920 0.00000 0.00006 -0.00001 0.00005 1.88925 A30 1.89045 -0.00001 0.00006 -0.00005 0.00001 1.89046 A31 1.89436 -0.00001 0.00004 -0.00006 -0.00002 1.89434 D1 -3.04796 0.00003 0.01435 0.00719 0.02154 -3.02642 D2 0.09882 -0.00003 0.01492 0.00645 0.02137 0.12019 D3 -0.92388 0.00005 0.01684 0.00814 0.02498 -0.89890 D4 2.22290 -0.00001 0.01741 0.00740 0.02482 2.24771 D5 1.13520 0.00005 0.01687 0.00835 0.02521 1.16041 D6 -2.00121 -0.00001 0.01744 0.00760 0.02504 -1.97616 D7 -3.01774 -0.00005 0.00165 0.00758 0.00923 -3.00851 D8 -0.91273 -0.00001 0.00174 0.00793 0.00968 -0.90305 D9 1.12880 -0.00001 0.00159 0.00788 0.00947 1.13827 D10 0.11869 0.00001 0.00108 0.00831 0.00940 0.12808 D11 2.22369 0.00005 0.00117 0.00867 0.00984 2.23353 D12 -2.01796 0.00006 0.00102 0.00862 0.00964 -2.00832 D13 -1.49634 0.00003 -0.00118 -0.00404 -0.00522 -1.50157 D14 1.64326 -0.00001 -0.00113 -0.00459 -0.00572 1.63754 D15 2.67925 0.00000 -0.00116 -0.00435 -0.00551 2.67374 D16 -0.46433 -0.00004 -0.00111 -0.00489 -0.00601 -0.47034 D17 0.61402 -0.00002 -0.00081 -0.00482 -0.00563 0.60839 D18 -2.52956 -0.00005 -0.00076 -0.00537 -0.00613 -2.53569 D19 3.07229 -0.00004 -0.00006 -0.00066 -0.00073 3.07156 D20 -0.06730 -0.00001 -0.00011 -0.00012 -0.00023 -0.06753 D21 -3.11269 0.00000 0.00033 -0.00281 -0.00249 -3.11518 D22 -0.99287 -0.00002 0.00018 -0.00272 -0.00254 -0.99542 D23 1.04759 -0.00001 0.00032 -0.00280 -0.00248 1.04511 D24 3.13704 0.00000 -0.00011 0.00035 0.00024 3.13727 D25 -1.05914 0.00000 -0.00008 0.00035 0.00027 -1.05887 D26 1.05027 0.00000 -0.00017 0.00041 0.00024 1.05051 D27 1.06195 0.00000 -0.00004 0.00030 0.00026 1.06221 D28 -3.13423 0.00000 -0.00001 0.00031 0.00030 -3.13393 D29 -1.02482 0.00000 -0.00009 0.00036 0.00027 -1.02455 D30 -1.06500 0.00001 0.00004 0.00020 0.00024 -1.06476 D31 1.02201 0.00001 0.00007 0.00020 0.00027 1.02228 D32 3.13142 0.00001 -0.00001 0.00026 0.00024 3.13166 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.053223 0.001800 NO RMS Displacement 0.011334 0.001200 NO Predicted change in Energy=-1.524262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019380 0.140259 0.220514 2 6 0 -0.024915 0.222962 1.730328 3 6 0 1.305494 -0.032511 2.444244 4 6 0 1.148935 -0.115665 3.945319 5 8 0 1.202430 1.101149 4.509423 6 6 0 0.972788 1.150694 5.940555 7 6 0 1.038447 2.600835 6.365255 8 1 0 0.864770 2.675364 7.441068 9 1 0 2.017682 3.030807 6.146541 10 1 0 0.277644 3.192308 5.853291 11 1 0 -0.001636 0.705145 6.144169 12 1 0 1.732170 0.541460 6.433247 13 8 0 0.993460 -1.144027 4.553693 14 1 0 1.727256 -0.972715 2.083145 15 1 0 1.994982 0.771606 2.172079 16 8 0 -1.040070 0.468244 2.334464 17 1 0 -0.938114 0.449493 -0.193742 18 1 0 0.821598 0.764795 -0.180969 19 1 0 0.230717 -0.889279 -0.083754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512727 0.000000 3 C 2.574667 1.531316 0.000000 4 C 3.900713 2.529579 1.511507 0.000000 5 O 4.551666 3.162429 2.358129 1.342278 0.000000 6 C 5.886326 4.425167 3.706057 2.369738 1.450286 7 C 6.697072 5.316725 4.730767 3.639735 2.391665 8 H 7.699210 6.278404 5.700445 4.482282 3.344653 9 H 6.889577 5.617750 4.857790 3.937053 2.658640 10 H 6.411699 5.089929 4.803908 3.916911 2.652199 11 H 5.950566 4.440161 3.992765 2.613902 2.068572 12 H 6.456985 5.030529 4.052609 2.638515 2.072431 13 O 4.623274 3.298050 2.404706 1.204915 2.255314 14 H 2.761331 2.150402 1.091906 2.129949 3.234684 15 H 2.847843 2.139191 1.093650 2.155789 2.489963 16 O 2.387215 1.206517 2.400933 2.779846 3.187448 17 H 1.088130 2.141797 3.496437 4.669796 5.208296 18 H 1.093063 2.159450 2.785963 4.231856 4.717833 19 H 1.094162 2.143203 2.877493 4.204168 5.099343 6 7 8 9 10 6 C 0.000000 7 C 1.512478 0.000000 8 H 2.141921 1.092287 0.000000 9 H 2.160800 1.091610 1.769561 0.000000 10 H 2.158478 1.091223 1.770024 1.771951 0.000000 11 H 1.090630 2.173544 2.512841 3.079992 2.519641 12 H 1.091134 2.174144 2.514286 2.522016 3.078797 13 O 2.681335 4.160261 4.789701 4.584259 4.583138 14 H 4.467404 5.619714 6.539090 5.711717 5.801965 15 H 3.923009 4.673731 5.715235 4.571744 4.728675 16 O 4.185836 5.011532 5.880238 5.518016 4.641017 17 H 6.463190 7.180216 8.154460 7.456480 6.750386 18 H 6.135538 6.802287 7.857963 6.826625 6.526944 19 H 6.403472 7.377197 8.350547 7.574753 7.204863 11 12 13 14 15 11 H 0.000000 12 H 1.765345 0.000000 13 O 2.634249 2.630452 0.000000 14 H 4.721885 4.606097 2.582907 0.000000 15 H 4.446167 4.275463 3.216330 1.766987 0.000000 16 O 3.955796 4.948807 3.414621 3.130115 3.054495 17 H 6.411822 7.145338 5.367348 3.783000 3.782052 18 H 6.378765 6.680334 5.107853 2.994223 2.629394 19 H 6.432977 6.839055 4.706653 2.634776 3.310582 16 17 18 19 16 O 0.000000 17 H 2.530331 0.000000 18 H 3.143430 1.787781 0.000000 19 H 3.050499 1.780610 1.759133 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.382931 -0.547531 -0.329276 2 6 0 1.957948 -0.348686 0.137872 3 6 0 1.095399 0.559009 -0.743621 4 6 0 -0.249697 0.858475 -0.122584 5 8 0 -1.145600 -0.097307 -0.415073 6 6 0 -2.449570 0.040453 0.204615 7 6 0 -3.286504 -1.145498 -0.220420 8 1 0 -4.277491 -1.075651 0.233624 9 1 0 -3.408541 -1.172369 -1.304854 10 1 0 -2.827572 -2.082111 0.100369 11 1 0 -2.309828 0.080282 1.285522 12 1 0 -2.884988 0.988631 -0.114670 13 8 0 -0.483198 1.830241 0.550446 14 1 0 1.623423 1.500641 -0.907266 15 1 0 0.972161 0.069781 -1.713950 16 8 0 1.528614 -0.865011 1.140250 17 1 0 3.873845 -1.293542 0.292414 18 1 0 3.410332 -0.855414 -1.377724 19 1 0 3.927097 0.399035 -0.257965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1863236 0.8321655 0.7520123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.8010840443 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.14D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001500 -0.000090 0.000222 Ang= -0.17 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496792832 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0039 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 -0.000041066 -0.000077651 0.000004193 2 6 -0.000025648 -0.000023230 -0.000023019 3 6 0.000084570 -0.000211632 0.000037747 4 6 0.000047522 0.000177805 0.000019100 5 8 -0.000019804 -0.000099285 0.000000005 6 6 0.000079968 0.000053184 -0.000072315 7 6 -0.000021742 -0.000065827 -0.000007977 8 1 -0.000005963 0.000005220 0.000008103 9 1 -0.000002250 0.000005609 0.000003272 10 1 -0.000010264 0.000005884 0.000008263 11 1 -0.000035766 -0.000009966 0.000018817 12 1 -0.000006209 -0.000006526 0.000022162 13 8 -0.000027598 -0.000023877 -0.000026032 14 1 0.000044685 0.000059928 0.000001809 15 1 -0.000061030 0.000067585 0.000006773 16 8 -0.000018769 0.000051441 0.000029272 17 1 0.000005325 0.000031643 -0.000029183 18 1 0.000009331 0.000032110 -0.000006146 19 1 0.000004710 0.000027586 0.000005155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211632 RMS 0.000051804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095779 RMS 0.000026279 Search for a local minimum. Step number 14 out of a maximum of 91 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 7 6 8 9 10 11 12 13 14 DE= -1.83D-06 DEPred=-1.52D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 4.3569D-01 1.9455D-01 Trust test= 1.20D+00 RLast= 6.48D-02 DXMaxT set to 2.59D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00035 0.00232 0.00237 0.00362 0.00383 Eigenvalues --- 0.02019 0.02844 0.04762 0.04926 0.05272 Eigenvalues --- 0.05421 0.05611 0.05676 0.06238 0.06831 Eigenvalues --- 0.07181 0.09764 0.11183 0.13429 0.13556 Eigenvalues --- 0.15716 0.15859 0.15994 0.16014 0.16185 Eigenvalues --- 0.16405 0.21875 0.22510 0.23642 0.24745 Eigenvalues --- 0.25077 0.25363 0.26676 0.28233 0.28633 Eigenvalues --- 0.28694 0.29434 0.34334 0.34724 0.34781 Eigenvalues --- 0.34801 0.34812 0.34813 0.34813 0.34821 Eigenvalues --- 0.34907 0.34995 0.35932 0.39510 0.74602 Eigenvalues --- 0.83245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.02338293D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.36020 -1.79325 0.56447 -0.12951 -0.00190 Iteration 1 RMS(Cart)= 0.01623105 RMS(Int)= 0.00013541 Iteration 2 RMS(Cart)= 0.00017171 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85864 0.00002 0.00013 -0.00007 0.00006 2.85870 R2 2.05627 0.00001 0.00007 -0.00001 0.00006 2.05633 R3 2.06559 0.00003 -0.00024 0.00000 -0.00024 2.06535 R4 2.06767 -0.00002 0.00023 0.00001 0.00024 2.06791 R5 2.89377 0.00007 -0.00014 0.00020 0.00006 2.89383 R6 2.27999 0.00004 -0.00009 0.00012 0.00003 2.28002 R7 2.85633 -0.00004 -0.00004 -0.00006 -0.00010 2.85623 R8 2.06340 -0.00003 0.00010 -0.00015 -0.00006 2.06335 R9 2.06670 0.00001 -0.00009 0.00012 0.00003 2.06673 R10 2.53654 -0.00010 0.00010 -0.00014 -0.00004 2.53650 R11 2.27696 0.00001 -0.00007 0.00007 0.00000 2.27696 R12 2.74064 -0.00003 -0.00033 0.00016 -0.00017 2.74048 R13 2.85817 -0.00004 0.00006 -0.00010 -0.00004 2.85813 R14 2.06099 0.00004 0.00017 -0.00005 0.00012 2.06112 R15 2.06194 0.00001 0.00000 -0.00002 -0.00002 2.06193 R16 2.06412 0.00001 -0.00002 0.00003 0.00000 2.06413 R17 2.06284 0.00001 0.00004 -0.00003 0.00001 2.06285 R18 2.06211 0.00001 0.00002 0.00000 0.00002 2.06213 A1 1.91630 0.00004 0.00020 -0.00001 0.00020 1.91649 A2 1.93569 -0.00002 0.00192 0.00032 0.00224 1.93792 A3 1.91203 0.00000 -0.00216 -0.00031 -0.00246 1.90956 A4 1.92154 -0.00003 0.00087 0.00015 0.00102 1.92256 A5 1.90869 0.00000 -0.00123 -0.00014 -0.00137 1.90731 A6 1.86891 0.00000 0.00033 -0.00003 0.00030 1.86921 A7 2.01612 0.00001 0.00014 -0.00007 0.00007 2.01619 A8 2.13591 0.00001 -0.00016 0.00005 -0.00011 2.13581 A9 2.13114 -0.00002 0.00003 0.00002 0.00005 2.13119 A10 1.96295 -0.00005 -0.00024 -0.00022 -0.00046 1.96249 A11 1.90187 0.00006 0.00037 0.00074 0.00111 1.90298 A12 1.88499 -0.00004 -0.00074 -0.00071 -0.00145 1.88354 A13 1.89764 0.00002 0.00062 0.00009 0.00072 1.89836 A14 1.93146 0.00001 -0.00009 -0.00001 -0.00010 1.93135 A15 1.88314 0.00000 0.00008 0.00014 0.00023 1.88337 A16 1.94267 0.00002 0.00005 0.00018 0.00023 1.94290 A17 2.16729 -0.00005 0.00001 -0.00028 -0.00027 2.16702 A18 2.17323 0.00002 -0.00007 0.00010 0.00004 2.17326 A19 2.02569 0.00003 -0.00006 0.00012 0.00006 2.02575 A20 1.87860 0.00001 0.00002 0.00004 0.00006 1.87867 A21 1.88782 0.00000 0.00000 -0.00005 -0.00004 1.88778 A22 1.89263 0.00001 -0.00001 0.00035 0.00034 1.89297 A23 1.95849 -0.00002 -0.00007 -0.00022 -0.00029 1.95820 A24 1.95879 0.00000 0.00002 0.00001 0.00003 1.95882 A25 1.88536 0.00000 0.00003 -0.00012 -0.00009 1.88527 A26 1.91249 0.00001 -0.00005 0.00009 0.00003 1.91252 A27 1.93942 0.00000 0.00008 -0.00015 -0.00007 1.93935 A28 1.93658 0.00001 0.00007 0.00005 0.00012 1.93670 A29 1.88925 -0.00001 0.00001 -0.00001 0.00000 1.88925 A30 1.89046 -0.00001 -0.00005 0.00001 -0.00004 1.89042 A31 1.89434 -0.00001 -0.00006 0.00001 -0.00004 1.89430 D1 -3.02642 0.00003 0.01833 0.00535 0.02368 -3.00274 D2 0.12019 0.00001 0.01665 0.00599 0.02264 0.14283 D3 -0.89890 0.00001 0.02083 0.00576 0.02658 -0.87231 D4 2.24771 -0.00001 0.01915 0.00640 0.02554 2.27326 D5 1.16041 0.00001 0.02105 0.00573 0.02677 1.18718 D6 -1.97616 -0.00002 0.01936 0.00636 0.02573 -1.95043 D7 -3.00851 -0.00003 0.01035 0.00670 0.01705 -2.99146 D8 -0.90305 0.00001 0.01123 0.00718 0.01841 -0.88464 D9 1.13827 0.00002 0.01113 0.00735 0.01848 1.15675 D10 0.12808 0.00000 0.01202 0.00606 0.01808 0.14617 D11 2.23353 0.00003 0.01291 0.00654 0.01945 2.25298 D12 -2.00832 0.00004 0.01280 0.00672 0.01952 -1.98881 D13 -1.50157 0.00004 -0.00688 -0.00366 -0.01055 -1.51212 D14 1.63754 0.00002 -0.00772 -0.00340 -0.01112 1.62642 D15 2.67374 -0.00002 -0.00763 -0.00451 -0.01214 2.66159 D16 -0.47034 -0.00003 -0.00846 -0.00425 -0.01271 -0.48306 D17 0.60839 -0.00004 -0.00806 -0.00474 -0.01279 0.59559 D18 -2.53569 -0.00006 -0.00889 -0.00448 -0.01337 -2.54906 D19 3.07156 -0.00002 -0.00105 0.00035 -0.00070 3.07086 D20 -0.06753 0.00000 -0.00022 0.00009 -0.00013 -0.06766 D21 -3.11518 0.00000 -0.00363 0.00101 -0.00262 -3.11780 D22 -0.99542 -0.00001 -0.00370 0.00075 -0.00295 -0.99837 D23 1.04511 0.00000 -0.00367 0.00077 -0.00290 1.04221 D24 3.13727 -0.00001 0.00047 -0.00091 -0.00044 3.13683 D25 -1.05887 -0.00001 0.00050 -0.00096 -0.00046 -1.05934 D26 1.05051 -0.00001 0.00053 -0.00101 -0.00049 1.05002 D27 1.06221 0.00000 0.00049 -0.00075 -0.00027 1.06195 D28 -3.13393 -0.00001 0.00052 -0.00080 -0.00028 -3.13422 D29 -1.02455 0.00000 0.00055 -0.00085 -0.00031 -1.02486 D30 -1.06476 0.00001 0.00049 -0.00045 0.00004 -1.06472 D31 1.02228 0.00001 0.00052 -0.00050 0.00002 1.02230 D32 3.13166 0.00001 0.00054 -0.00055 0.00000 3.13166 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.072501 0.001800 NO RMS Displacement 0.016228 0.001200 NO Predicted change in Energy=-1.379161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017495 0.126633 0.217453 2 6 0 -0.024425 0.226515 1.726329 3 6 0 1.307750 -0.017784 2.440930 4 6 0 1.149693 -0.107477 3.941417 5 8 0 1.202963 1.106683 4.511187 6 6 0 0.971025 1.149871 5.942065 7 6 0 1.040536 2.597629 6.374142 8 1 0 0.864791 2.667395 7.449940 9 1 0 2.021683 3.025381 6.159662 10 1 0 0.282849 3.194276 5.863540 11 1 0 -0.005369 0.706696 6.141738 12 1 0 1.727292 0.535651 6.433336 13 8 0 0.992752 -1.138567 4.544779 14 1 0 1.741099 -0.951531 2.076896 15 1 0 1.987700 0.795687 2.172521 16 8 0 -1.038966 0.477471 2.329200 17 1 0 -0.933289 0.451760 -0.200159 18 1 0 0.833817 0.726429 -0.192876 19 1 0 0.203621 -0.911795 -0.073229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512758 0.000000 3 C 2.574774 1.531348 0.000000 4 C 3.899306 2.529174 1.511453 0.000000 5 O 4.560919 3.168061 2.358256 1.342260 0.000000 6 C 5.892997 4.428988 3.706042 2.369692 1.450197 7 C 6.712470 5.325269 4.730956 3.639734 2.391632 8 H 7.712473 6.285565 5.700577 4.482279 3.344616 9 H 6.908643 5.628024 4.857934 3.936468 2.658792 10 H 6.431107 5.100837 4.804374 3.917594 2.652077 11 H 5.952658 4.441484 3.993136 2.615044 2.068514 12 H 6.459713 5.031897 4.052359 2.637592 2.072596 13 O 4.612766 3.292683 2.404488 1.204916 2.255319 14 H 2.755137 2.151224 1.091877 2.130405 3.232894 15 H 2.855106 2.138152 1.093669 2.155680 2.486341 16 O 2.387188 1.206535 2.401007 2.780582 3.191116 17 H 1.088162 2.141991 3.495437 4.669498 5.214334 18 H 1.092935 2.160981 2.777660 4.229368 4.733822 19 H 1.094291 2.141532 2.887793 4.202304 5.107818 6 7 8 9 10 6 C 0.000000 7 C 1.512456 0.000000 8 H 2.141927 1.092289 0.000000 9 H 2.160734 1.091615 1.769568 0.000000 10 H 2.158551 1.091234 1.770007 1.771936 0.000000 11 H 1.090696 2.173374 2.512551 3.079864 2.519626 12 H 1.091125 2.174141 2.514304 2.521967 3.078858 13 O 2.681386 4.160290 4.789748 4.583122 4.584389 14 H 4.466367 5.617263 6.537136 5.706447 5.801110 15 H 3.920273 4.668805 5.710987 4.568368 4.720526 16 O 4.188673 5.018063 5.885749 5.525564 4.649708 17 H 6.468438 7.191813 8.164934 7.470121 6.765267 18 H 6.151067 6.831533 7.885489 6.859369 6.563079 19 H 6.404930 7.388171 8.357381 7.593130 7.218816 11 12 13 14 15 11 H 0.000000 12 H 1.765332 0.000000 13 O 2.636573 2.628536 0.000000 14 H 4.724702 4.603310 2.585625 0.000000 15 H 4.442401 4.276678 3.218520 1.767124 0.000000 16 O 3.956806 4.949697 3.412953 3.135995 3.047379 17 H 6.414490 7.147656 5.362203 3.782401 3.778899 18 H 6.389988 6.688899 5.094001 2.964890 2.632744 19 H 6.425652 6.837547 4.690432 2.643569 3.337937 16 17 18 19 16 O 0.000000 17 H 2.531696 0.000000 18 H 3.151216 1.788341 0.000000 19 H 3.040681 1.779876 1.759329 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.389340 -0.534070 -0.325126 2 6 0 1.959788 -0.351464 0.134738 3 6 0 1.093342 0.552038 -0.747294 4 6 0 -0.248818 0.854036 -0.121281 5 8 0 -1.149631 -0.096464 -0.415805 6 6 0 -2.450943 0.043389 0.208776 7 6 0 -3.295404 -1.134858 -0.222668 8 1 0 -4.284509 -1.063493 0.235235 9 1 0 -3.421169 -1.152541 -1.306870 10 1 0 -2.840330 -2.076378 0.089164 11 1 0 -2.307775 0.073935 1.289603 12 1 0 -2.882498 0.996277 -0.101575 13 8 0 -0.476071 1.823315 0.557451 14 1 0 1.620273 1.492714 -0.919539 15 1 0 0.965532 0.056300 -1.713741 16 8 0 1.529622 -0.877762 1.131579 17 1 0 3.877004 -1.295517 0.280249 18 1 0 3.429254 -0.810432 -1.381790 19 1 0 3.929020 0.411996 -0.219403 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2054840 0.8299046 0.7509831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7496603754 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.32D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002452 -0.000186 0.000412 Ang= -0.29 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496793915 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0039 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 -0.000079014 -0.000162709 0.000040736 2 6 -0.000028467 0.000134000 -0.000047434 3 6 0.000073264 -0.000234587 0.000010870 4 6 0.000019209 0.000196877 0.000021174 5 8 -0.000004430 -0.000102168 -0.000018997 6 6 -0.000000320 0.000040129 -0.000000868 7 6 -0.000001518 -0.000038141 -0.000012641 8 1 -0.000003326 0.000001390 0.000006629 9 1 -0.000003961 0.000011199 0.000006330 10 1 -0.000009463 -0.000006314 0.000007011 11 1 -0.000006460 -0.000016538 0.000004733 12 1 0.000006776 -0.000003938 -0.000001592 13 8 -0.000014967 -0.000046332 -0.000012077 14 1 0.000029255 0.000051711 0.000015488 15 1 -0.000049182 0.000064422 -0.000013544 16 8 0.000018760 -0.000002932 0.000018424 17 1 0.000008047 0.000031290 -0.000017800 18 1 0.000018614 0.000042740 0.000008413 19 1 0.000027181 0.000039900 -0.000014855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234587 RMS 0.000057773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093787 RMS 0.000024709 Search for a local minimum. Step number 15 out of a maximum of 91 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 7 6 8 9 10 11 12 13 14 15 DE= -1.08D-06 DEPred=-1.38D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 4.3569D-01 2.4736D-01 Trust test= 7.85D-01 RLast= 8.25D-02 DXMaxT set to 2.59D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00033 0.00184 0.00237 0.00365 0.00385 Eigenvalues --- 0.02029 0.02832 0.04713 0.04801 0.05258 Eigenvalues --- 0.05417 0.05611 0.05683 0.06231 0.06651 Eigenvalues --- 0.07173 0.09758 0.11179 0.13437 0.13561 Eigenvalues --- 0.15772 0.15941 0.16005 0.16053 0.16222 Eigenvalues --- 0.16290 0.21873 0.22458 0.23626 0.24615 Eigenvalues --- 0.25151 0.25390 0.26507 0.28233 0.28652 Eigenvalues --- 0.28763 0.29130 0.34370 0.34705 0.34772 Eigenvalues --- 0.34789 0.34807 0.34812 0.34814 0.34819 Eigenvalues --- 0.34823 0.35044 0.35962 0.39308 0.74632 Eigenvalues --- 0.83234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.41989404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98289 -1.76663 0.51844 0.41776 -0.15245 Iteration 1 RMS(Cart)= 0.00705867 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85870 -0.00001 -0.00009 -0.00004 -0.00013 2.85857 R2 2.05633 0.00001 0.00000 0.00004 0.00004 2.05637 R3 2.06535 0.00003 0.00018 -0.00001 0.00017 2.06552 R4 2.06791 -0.00003 -0.00015 0.00001 -0.00014 2.06777 R5 2.89383 0.00005 0.00030 0.00003 0.00033 2.89416 R6 2.28002 -0.00001 0.00004 -0.00007 -0.00002 2.28000 R7 2.85623 -0.00001 -0.00007 0.00005 -0.00002 2.85621 R8 2.06335 -0.00004 -0.00024 0.00001 -0.00023 2.06312 R9 2.06673 0.00002 0.00014 -0.00002 0.00012 2.06686 R10 2.53650 -0.00009 -0.00009 -0.00025 -0.00033 2.53617 R11 2.27696 0.00004 0.00008 0.00002 0.00010 2.27706 R12 2.74048 0.00000 -0.00009 0.00003 -0.00007 2.74041 R13 2.85813 -0.00002 -0.00010 0.00001 -0.00009 2.85804 R14 2.06112 0.00001 0.00008 0.00000 0.00007 2.06119 R15 2.06193 0.00000 -0.00001 0.00002 0.00001 2.06193 R16 2.06413 0.00000 0.00003 -0.00001 0.00001 2.06414 R17 2.06285 0.00001 0.00001 0.00002 0.00003 2.06288 R18 2.06213 0.00000 0.00002 -0.00002 0.00000 2.06213 A1 1.91649 0.00003 0.00011 0.00020 0.00032 1.91681 A2 1.93792 -0.00006 -0.00066 0.00002 -0.00063 1.93729 A3 1.90956 0.00005 0.00058 -0.00017 0.00041 1.90998 A4 1.92256 -0.00001 -0.00051 0.00009 -0.00041 1.92215 A5 1.90731 0.00001 0.00045 -0.00003 0.00043 1.90774 A6 1.86921 0.00000 0.00002 -0.00012 -0.00010 1.86911 A7 2.01619 0.00000 0.00005 -0.00002 0.00003 2.01621 A8 2.13581 0.00003 0.00011 0.00008 0.00018 2.13599 A9 2.13119 -0.00003 -0.00015 -0.00006 -0.00021 2.13098 A10 1.96249 -0.00004 -0.00065 0.00005 -0.00059 1.96190 A11 1.90298 0.00005 0.00120 0.00016 0.00136 1.90434 A12 1.88354 -0.00005 -0.00131 -0.00031 -0.00162 1.88191 A13 1.89836 0.00000 0.00052 0.00008 0.00061 1.89897 A14 1.93135 0.00003 -0.00004 -0.00006 -0.00010 1.93125 A15 1.88337 0.00001 0.00034 0.00007 0.00041 1.88378 A16 1.94290 0.00005 0.00029 0.00020 0.00049 1.94339 A17 2.16702 -0.00006 -0.00028 -0.00023 -0.00051 2.16651 A18 2.17326 0.00001 0.00000 0.00002 0.00002 2.17328 A19 2.02575 0.00001 0.00014 -0.00006 0.00007 2.02582 A20 1.87867 0.00000 0.00012 -0.00008 0.00004 1.87871 A21 1.88778 0.00000 -0.00004 0.00012 0.00008 1.88786 A22 1.89297 -0.00001 0.00029 -0.00039 -0.00011 1.89286 A23 1.95820 0.00000 -0.00024 0.00030 0.00005 1.95825 A24 1.95882 0.00000 0.00004 -0.00004 0.00000 1.95883 A25 1.88527 0.00000 -0.00015 0.00008 -0.00007 1.88520 A26 1.91252 0.00001 0.00005 -0.00003 0.00003 1.91254 A27 1.93935 0.00001 -0.00002 0.00019 0.00017 1.93952 A28 1.93670 0.00000 0.00014 -0.00016 -0.00002 1.93667 A29 1.88925 -0.00001 -0.00006 -0.00001 -0.00007 1.88918 A30 1.89042 0.00000 -0.00008 0.00000 -0.00008 1.89034 A31 1.89430 0.00000 -0.00004 0.00002 -0.00003 1.89427 D1 -3.00274 0.00002 0.00036 0.00106 0.00142 -3.00132 D2 0.14283 0.00003 -0.00109 0.00131 0.00022 0.14305 D3 -0.87231 -0.00002 -0.00061 0.00132 0.00070 -0.87162 D4 2.27326 -0.00001 -0.00207 0.00157 -0.00050 2.27275 D5 1.18718 -0.00003 -0.00064 0.00108 0.00045 1.18763 D6 -1.95043 -0.00002 -0.00210 0.00134 -0.00076 -1.95119 D7 -2.99146 0.00000 0.00857 0.00105 0.00961 -2.98185 D8 -0.88464 0.00002 0.00963 0.00130 0.01092 -0.87372 D9 1.15675 0.00003 0.00995 0.00130 0.01124 1.16800 D10 0.14617 -0.00001 0.01002 0.00079 0.01081 0.15698 D11 2.25298 0.00001 0.01108 0.00104 0.01212 2.26511 D12 -1.98881 0.00002 0.01140 0.00104 0.01244 -1.97636 D13 -1.51212 0.00004 -0.00585 -0.00005 -0.00590 -1.51802 D14 1.62642 0.00003 -0.00608 -0.00020 -0.00628 1.62014 D15 2.66159 -0.00001 -0.00729 -0.00035 -0.00764 2.65395 D16 -0.48306 -0.00002 -0.00753 -0.00050 -0.00802 -0.49108 D17 0.59559 -0.00003 -0.00800 -0.00046 -0.00845 0.58714 D18 -2.54906 -0.00004 -0.00823 -0.00061 -0.00884 -2.55789 D19 3.07086 0.00000 -0.00017 0.00020 0.00003 3.07089 D20 -0.06766 0.00001 0.00006 0.00035 0.00041 -0.06725 D21 -3.11780 0.00000 -0.00076 0.00091 0.00015 -3.11765 D22 -0.99837 0.00001 -0.00100 0.00129 0.00029 -0.99808 D23 1.04221 0.00000 -0.00105 0.00123 0.00019 1.04240 D24 3.13683 0.00000 -0.00056 0.00097 0.00041 3.13724 D25 -1.05934 0.00000 -0.00061 0.00105 0.00044 -1.05890 D26 1.05002 0.00000 -0.00058 0.00109 0.00050 1.05053 D27 1.06195 0.00000 -0.00044 0.00070 0.00026 1.06220 D28 -3.13422 0.00000 -0.00049 0.00078 0.00029 -3.13393 D29 -1.02486 0.00000 -0.00047 0.00082 0.00035 -1.02451 D30 -1.06472 0.00000 -0.00010 0.00041 0.00031 -1.06441 D31 1.02230 0.00000 -0.00015 0.00049 0.00034 1.02264 D32 3.13166 0.00000 -0.00013 0.00053 0.00040 3.13206 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.022041 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-1.274467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016571 0.118932 0.215839 2 6 0 -0.024232 0.229343 1.723940 3 6 0 1.308325 -0.011273 2.439449 4 6 0 1.148392 -0.103499 3.939572 5 8 0 1.203808 1.108991 4.512273 6 6 0 0.970376 1.149347 5.942955 7 6 0 1.042521 2.595878 6.378534 8 1 0 0.866139 2.663456 7.454375 9 1 0 2.024644 3.022314 6.165824 10 1 0 0.286353 3.195248 5.868873 11 1 0 -0.007160 0.707697 6.140613 12 1 0 1.724836 0.532348 6.433530 13 8 0 0.987984 -1.135702 4.540218 14 1 0 1.747048 -0.941990 2.074462 15 1 0 1.983845 0.806636 2.173081 16 8 0 -1.037750 0.486638 2.325835 17 1 0 -0.933583 0.443360 -0.203802 18 1 0 0.833870 0.714765 -0.198541 19 1 0 0.201033 -0.921564 -0.068161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512687 0.000000 3 C 2.574882 1.531521 0.000000 4 C 3.898292 2.528805 1.511441 0.000000 5 O 4.566081 3.171225 2.358499 1.342084 0.000000 6 C 5.896724 4.431224 3.706185 2.369569 1.450163 7 C 6.720613 5.329511 4.731203 3.639558 2.391605 8 H 7.719636 6.289321 5.700806 4.482137 3.344600 9 H 6.918403 5.632842 4.858152 3.936334 2.658723 10 H 6.441529 5.106224 4.804910 3.917531 2.652274 11 H 5.954003 4.442535 3.993249 2.614942 2.068568 12 H 6.461328 5.033020 4.052369 2.637502 2.072490 13 O 4.606301 3.289279 2.404203 1.204969 2.255218 14 H 2.752196 2.152283 1.091754 2.130749 3.231804 15 H 2.859003 2.137140 1.093734 2.155648 2.484290 16 O 2.387232 1.206522 2.401018 2.780580 3.192557 17 H 1.088184 2.142174 3.495656 4.669178 5.220428 18 H 1.093027 2.160534 2.776910 4.229948 4.741734 19 H 1.094218 2.141718 2.888396 4.198648 5.109705 6 7 8 9 10 6 C 0.000000 7 C 1.512410 0.000000 8 H 2.141911 1.092297 0.000000 9 H 2.160823 1.091631 1.769541 0.000000 10 H 2.158492 1.091233 1.769964 1.771931 0.000000 11 H 1.090734 2.173399 2.512692 3.079986 2.519505 12 H 1.091128 2.174105 2.514181 2.522198 3.078816 13 O 2.681312 4.160176 4.789652 4.583269 4.584184 14 H 4.465663 5.615861 6.535955 5.703684 5.800683 15 H 3.918741 4.666188 5.708688 4.566497 4.716548 16 O 4.189906 5.020039 5.887721 5.527516 4.652198 17 H 6.473493 7.201768 8.174076 7.481594 6.777796 18 H 6.158367 6.843978 7.897188 6.873709 6.577696 19 H 6.404224 7.391912 8.359622 7.598835 7.225219 11 12 13 14 15 11 H 0.000000 12 H 1.765320 0.000000 13 O 2.636227 2.628682 0.000000 14 H 4.725705 4.601699 2.587210 0.000000 15 H 4.440181 4.277119 3.219901 1.767341 0.000000 16 O 3.957716 4.950468 3.411610 3.139946 3.042329 17 H 6.417144 7.150474 5.356453 3.780934 3.780599 18 H 6.394706 6.694137 5.089580 2.957241 2.637323 19 H 6.422360 6.834312 4.679990 2.642236 3.344885 16 17 18 19 16 O 0.000000 17 H 2.532150 0.000000 18 H 3.150790 1.788177 0.000000 19 H 3.041189 1.780103 1.759277 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.392919 -0.526111 -0.322097 2 6 0 1.960759 -0.353007 0.133066 3 6 0 1.092448 0.548820 -0.749147 4 6 0 -0.248236 0.851557 -0.120361 5 8 0 -1.151829 -0.095511 -0.416621 6 6 0 -2.451830 0.045535 0.210337 7 6 0 -3.299855 -1.129188 -0.223557 8 1 0 -4.288237 -1.056620 0.235733 9 1 0 -3.427037 -1.143505 -1.307659 10 1 0 -2.846898 -2.072792 0.085038 11 1 0 -2.307042 0.072416 1.291084 12 1 0 -2.881421 1.000479 -0.096412 13 8 0 -0.471834 1.819001 0.562286 14 1 0 1.618399 1.489003 -0.926230 15 1 0 0.962309 0.048987 -1.713246 16 8 0 1.529319 -0.885983 1.125786 17 1 0 3.882438 -1.287924 0.281358 18 1 0 3.437600 -0.797920 -1.379845 19 1 0 3.927418 0.422179 -0.210875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2162767 0.8288126 0.7504794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7350077475 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.41D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001290 -0.000085 0.000231 Ang= -0.15 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -460.496794535 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0039 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 -0.000016777 -0.000010838 0.000009168 2 6 -0.000018511 0.000031868 -0.000023539 3 6 0.000013059 -0.000033243 -0.000006159 4 6 0.000002301 0.000043074 0.000000485 5 8 0.000002355 -0.000011739 -0.000028900 6 6 -0.000000282 -0.000001663 0.000030439 7 6 -0.000010642 -0.000000770 0.000000361 8 1 -0.000004492 -0.000004771 0.000003424 9 1 -0.000009816 -0.000005985 0.000001845 10 1 -0.000008062 -0.000002693 0.000002599 11 1 0.000012586 -0.000001765 -0.000005165 12 1 0.000005255 -0.000002903 0.000003451 13 8 0.000004804 -0.000025687 -0.000004684 14 1 0.000010661 0.000013226 0.000008884 15 1 -0.000005731 0.000016144 -0.000005291 16 8 0.000002549 -0.000009053 0.000011274 17 1 0.000003359 -0.000001387 0.000004983 18 1 0.000005120 0.000005636 0.000000626 19 1 0.000012264 0.000002549 -0.000003803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043074 RMS 0.000013228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025742 RMS 0.000007227 Search for a local minimum. Step number 16 out of a maximum of 91 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 7 6 8 9 10 11 12 13 14 15 16 DE= -6.20D-07 DEPred=-1.27D-07 R= 4.86D+00 Trust test= 4.86D+00 RLast= 3.34D-02 DXMaxT set to 2.59D-01 ITU= 0 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00038 0.00117 0.00238 0.00360 0.00377 Eigenvalues --- 0.02033 0.02887 0.04474 0.04771 0.05249 Eigenvalues --- 0.05416 0.05613 0.05723 0.05899 0.06241 Eigenvalues --- 0.07077 0.09760 0.11212 0.13002 0.13560 Eigenvalues --- 0.15497 0.15804 0.15988 0.16015 0.16088 Eigenvalues --- 0.16296 0.21855 0.22526 0.23525 0.24091 Eigenvalues --- 0.24780 0.25209 0.26481 0.28164 0.28535 Eigenvalues --- 0.28685 0.29265 0.34036 0.34628 0.34768 Eigenvalues --- 0.34790 0.34809 0.34812 0.34813 0.34817 Eigenvalues --- 0.34839 0.35101 0.36154 0.39000 0.74817 Eigenvalues --- 0.83165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.69074976D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13501 0.10524 -0.52232 0.35750 -0.07542 Iteration 1 RMS(Cart)= 0.00264856 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85857 -0.00001 -0.00004 -0.00003 -0.00007 2.85850 R2 2.05637 -0.00001 0.00000 -0.00002 -0.00001 2.05636 R3 2.06552 0.00001 0.00002 0.00000 0.00002 2.06554 R4 2.06777 0.00000 -0.00001 0.00002 0.00001 2.06778 R5 2.89416 0.00001 0.00008 0.00000 0.00008 2.89424 R6 2.28000 0.00000 0.00002 -0.00003 0.00000 2.27999 R7 2.85621 0.00000 -0.00001 0.00000 -0.00001 2.85620 R8 2.06312 -0.00001 -0.00007 0.00001 -0.00006 2.06306 R9 2.06686 0.00001 0.00005 -0.00001 0.00004 2.06690 R10 2.53617 -0.00001 -0.00006 -0.00002 -0.00008 2.53609 R11 2.27706 0.00002 0.00003 0.00002 0.00005 2.27711 R12 2.74041 0.00003 0.00002 0.00006 0.00008 2.74049 R13 2.85804 0.00000 -0.00003 0.00001 -0.00002 2.85802 R14 2.06119 -0.00001 0.00000 -0.00003 -0.00003 2.06116 R15 2.06193 0.00000 0.00000 0.00002 0.00001 2.06195 R16 2.06414 0.00000 0.00001 0.00000 0.00000 2.06414 R17 2.06288 -0.00001 0.00000 -0.00001 -0.00001 2.06287 R18 2.06213 0.00000 0.00000 0.00001 0.00001 2.06214 A1 1.91681 0.00000 0.00004 0.00003 0.00007 1.91688 A2 1.93729 -0.00001 0.00005 0.00002 0.00007 1.93736 A3 1.90998 0.00000 -0.00008 -0.00008 -0.00016 1.90981 A4 1.92215 0.00000 0.00001 0.00006 0.00008 1.92223 A5 1.90774 0.00000 -0.00001 0.00001 0.00000 1.90774 A6 1.86911 0.00000 -0.00001 -0.00005 -0.00006 1.86905 A7 2.01621 -0.00001 -0.00001 -0.00004 -0.00005 2.01616 A8 2.13599 0.00002 0.00003 0.00007 0.00010 2.13609 A9 2.13098 0.00000 -0.00002 -0.00003 -0.00005 2.13093 A10 1.96190 0.00000 -0.00015 0.00003 -0.00012 1.96178 A11 1.90434 0.00001 0.00036 -0.00001 0.00035 1.90469 A12 1.88191 -0.00001 -0.00041 0.00003 -0.00037 1.88154 A13 1.89897 -0.00001 0.00011 -0.00009 0.00003 1.89899 A14 1.93125 0.00001 0.00000 0.00003 0.00003 1.93128 A15 1.88378 0.00000 0.00009 0.00000 0.00009 1.88387 A16 1.94339 0.00001 0.00012 0.00003 0.00015 1.94354 A17 2.16651 -0.00002 -0.00013 -0.00006 -0.00019 2.16632 A18 2.17328 0.00001 0.00002 0.00003 0.00004 2.17332 A19 2.02582 0.00000 0.00003 -0.00002 0.00002 2.02584 A20 1.87871 0.00000 0.00002 -0.00004 -0.00002 1.87869 A21 1.88786 0.00000 0.00000 -0.00005 -0.00005 1.88781 A22 1.89286 0.00000 0.00006 -0.00002 0.00004 1.89290 A23 1.95825 0.00000 -0.00004 0.00003 -0.00001 1.95824 A24 1.95883 0.00000 0.00000 0.00004 0.00004 1.95887 A25 1.88520 0.00000 -0.00004 0.00004 0.00000 1.88520 A26 1.91254 0.00000 0.00002 -0.00001 0.00001 1.91256 A27 1.93952 -0.00001 -0.00001 -0.00004 -0.00005 1.93947 A28 1.93667 0.00000 0.00001 0.00001 0.00002 1.93670 A29 1.88918 0.00000 -0.00001 0.00001 0.00000 1.88918 A30 1.89034 0.00000 -0.00001 0.00002 0.00001 1.89035 A31 1.89427 0.00000 0.00000 0.00001 0.00001 1.89428 D1 -3.00132 0.00000 0.00193 -0.00011 0.00182 -2.99950 D2 0.14305 0.00000 0.00192 -0.00020 0.00172 0.14477 D3 -0.87162 0.00000 0.00200 0.00000 0.00201 -0.86961 D4 2.27275 0.00000 0.00200 -0.00008 0.00192 2.27467 D5 1.18763 -0.00001 0.00198 -0.00010 0.00187 1.18950 D6 -1.95119 0.00000 0.00197 -0.00019 0.00178 -1.94941 D7 -2.98185 0.00001 0.00330 0.00032 0.00362 -2.97823 D8 -0.87372 0.00000 0.00360 0.00022 0.00382 -0.86990 D9 1.16800 0.00001 0.00368 0.00023 0.00391 1.17191 D10 0.15698 0.00000 0.00331 0.00040 0.00371 0.16069 D11 2.26511 0.00000 0.00361 0.00030 0.00391 2.26902 D12 -1.97636 0.00000 0.00368 0.00032 0.00400 -1.97236 D13 -1.51802 0.00000 -0.00183 -0.00025 -0.00209 -1.52010 D14 1.62014 0.00000 -0.00184 -0.00029 -0.00213 1.61801 D15 2.65395 0.00000 -0.00227 -0.00020 -0.00247 2.65148 D16 -0.49108 0.00000 -0.00228 -0.00024 -0.00251 -0.49359 D17 0.58714 0.00000 -0.00245 -0.00017 -0.00262 0.58452 D18 -2.55789 0.00000 -0.00246 -0.00021 -0.00266 -2.56056 D19 3.07089 0.00000 0.00011 -0.00016 -0.00005 3.07084 D20 -0.06725 0.00000 0.00011 -0.00012 -0.00001 -0.06725 D21 -3.11765 0.00000 0.00014 0.00056 0.00070 -3.11694 D22 -0.99808 0.00000 0.00010 0.00054 0.00065 -0.99743 D23 1.04240 0.00000 0.00009 0.00055 0.00064 1.04304 D24 3.13724 0.00000 -0.00015 -0.00004 -0.00019 3.13705 D25 -1.05890 0.00000 -0.00016 -0.00006 -0.00022 -1.05911 D26 1.05053 -0.00001 -0.00016 -0.00006 -0.00023 1.05030 D27 1.06220 0.00000 -0.00014 0.00003 -0.00011 1.06210 D28 -3.13393 0.00000 -0.00015 0.00001 -0.00013 -3.13406 D29 -1.02451 0.00000 -0.00015 0.00001 -0.00014 -1.02465 D30 -1.06441 0.00000 -0.00006 -0.00007 -0.00013 -1.06455 D31 1.02264 0.00000 -0.00007 -0.00008 -0.00015 1.02248 D32 3.13206 0.00000 -0.00007 -0.00009 -0.00016 3.13189 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010768 0.001800 NO RMS Displacement 0.002648 0.001200 NO Predicted change in Energy=-5.642400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016230 0.116329 0.215301 2 6 0 -0.024158 0.230648 1.723085 3 6 0 1.308527 -0.008779 2.438848 4 6 0 1.148114 -0.102042 3.938851 5 8 0 1.204405 1.109827 4.512682 6 6 0 0.970531 1.149082 5.943365 7 6 0 1.042817 2.595247 6.380094 8 1 0 0.865923 2.662052 7.455901 9 1 0 2.025166 3.021550 6.168201 10 1 0 0.287076 3.195226 5.870510 11 1 0 -0.007167 0.707505 6.140300 12 1 0 1.724671 0.531500 6.433715 13 8 0 0.986608 -1.134710 4.538452 14 1 0 1.748860 -0.938574 2.073545 15 1 0 1.982754 0.810440 2.173144 16 8 0 -1.037327 0.490067 2.324651 17 1 0 -0.933191 0.441853 -0.205134 18 1 0 0.834955 0.709067 -0.200729 19 1 0 0.198227 -0.925363 -0.065914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512651 0.000000 3 C 2.574848 1.531566 0.000000 4 C 3.897906 2.528739 1.511436 0.000000 5 O 4.567962 3.172408 2.358582 1.342042 0.000000 6 C 5.898133 4.432120 3.706281 2.369583 1.450204 7 C 6.723361 5.330806 4.731276 3.639522 2.391612 8 H 7.721979 6.290401 5.700882 4.482130 3.344624 9 H 6.921932 5.634529 4.858450 3.936502 2.658773 10 H 6.444714 5.107515 4.804717 3.917227 2.652183 11 H 5.954465 4.442912 3.993102 2.614655 2.068553 12 H 6.462183 5.033781 4.052658 2.637828 2.072560 13 O 4.603951 3.288182 2.404098 1.204993 2.255227 14 H 2.750981 2.152556 1.091723 2.130739 3.231373 15 H 2.860446 2.136916 1.093755 2.155683 2.483727 16 O 2.387262 1.206520 2.401025 2.780717 3.193265 17 H 1.088178 2.142190 3.495570 4.669075 5.222384 18 H 1.093037 2.160561 2.776138 4.229905 4.744824 19 H 1.094224 2.141573 2.889070 4.197414 5.110571 6 7 8 9 10 6 C 0.000000 7 C 1.512399 0.000000 8 H 2.141912 1.092298 0.000000 9 H 2.160774 1.091624 1.769536 0.000000 10 H 2.158501 1.091236 1.769973 1.771932 0.000000 11 H 1.090718 2.173370 2.512637 3.079929 2.519548 12 H 1.091136 2.174133 2.514272 2.522131 3.078850 13 O 2.681370 4.160214 4.789726 4.583577 4.583892 14 H 4.465379 5.615403 6.535583 5.703081 5.800177 15 H 3.918398 4.665559 5.708178 4.566321 4.715193 16 O 4.190570 5.020497 5.888090 5.528123 4.652423 17 H 6.475211 7.204647 8.176647 7.485059 6.781117 18 H 6.161322 6.848950 7.901842 6.879495 6.583396 19 H 6.403999 7.393175 8.360207 7.601316 7.226913 11 12 13 14 15 11 H 0.000000 12 H 1.765314 0.000000 13 O 2.635766 2.629261 0.000000 14 H 4.725643 4.601389 2.587521 0.000000 15 H 4.439449 4.277485 3.220341 1.767392 0.000000 16 O 3.958243 4.951237 3.411323 3.141163 3.040803 17 H 6.418148 7.151683 5.354697 3.780390 3.780846 18 H 6.396705 6.696191 5.087470 2.953349 2.638749 19 H 6.420712 6.833568 4.676062 2.642332 3.348272 16 17 18 19 16 O 0.000000 17 H 2.532386 0.000000 18 H 3.151341 1.788229 0.000000 19 H 3.040532 1.780103 1.759249 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.394162 -0.523184 -0.321055 2 6 0 1.961049 -0.353767 0.132375 3 6 0 1.092156 0.547759 -0.749650 4 6 0 -0.248025 0.850748 -0.119927 5 8 0 -1.152670 -0.094964 -0.417122 6 6 0 -2.452271 0.046432 0.210680 7 6 0 -3.301290 -1.127362 -0.223746 8 1 0 -4.289319 -1.054651 0.236284 9 1 0 -3.429213 -1.140514 -1.307770 10 1 0 -2.848688 -2.071546 0.083601 11 1 0 -2.306826 0.072249 1.291349 12 1 0 -2.881399 1.001948 -0.094962 13 8 0 -0.470296 1.817452 0.564242 14 1 0 1.617817 1.487852 -0.927875 15 1 0 0.961295 0.047060 -1.713224 16 8 0 1.529188 -0.889275 1.123544 17 1 0 3.883926 -1.286266 0.280583 18 1 0 3.441031 -0.791188 -1.379690 19 1 0 3.926921 0.425595 -0.205676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198309 0.8284445 0.7502882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7260854637 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.44D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000553 -0.000027 0.000079 Ang= -0.06 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(RB3LYP) = -460.496794398 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0039 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 -0.000003875 0.000006375 0.000001427 2 6 -0.000002638 0.000000299 -0.000004342 3 6 0.000002362 0.000005553 -0.000004896 4 6 0.000004674 0.000005681 0.000000090 5 8 0.000004054 0.000000424 -0.000007963 6 6 -0.000012336 -0.000005423 0.000014414 7 6 -0.000002488 0.000001020 0.000002500 8 1 -0.000003955 -0.000005690 0.000002296 9 1 -0.000007034 0.000001110 0.000001836 10 1 -0.000007568 -0.000007245 0.000003437 11 1 0.000006319 -0.000006694 -0.000001030 12 1 0.000005362 0.000001155 -0.000003565 13 8 0.000008080 -0.000003138 -0.000003246 14 1 0.000006607 0.000004445 -0.000001267 15 1 -0.000000884 0.000005727 -0.000001802 16 8 0.000000811 -0.000005798 0.000001937 17 1 -0.000000894 -0.000002733 0.000001410 18 1 -0.000002212 0.000004233 0.000000915 19 1 0.000005615 0.000000701 -0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014414 RMS 0.000004839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009895 RMS 0.000001910 Search for a local minimum. Step number 17 out of a maximum of 91 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 7 6 8 9 10 11 12 13 14 15 16 17 DE= 1.37D-07 DEPred=-5.64D-08 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.21D-02 DXMaxT set to 1.30D-01 ITU= -1 0 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00036 0.00117 0.00239 0.00346 0.00378 Eigenvalues --- 0.02025 0.02854 0.04485 0.04767 0.05372 Eigenvalues --- 0.05419 0.05622 0.05669 0.05950 0.06240 Eigenvalues --- 0.07028 0.09754 0.11206 0.12767 0.13557 Eigenvalues --- 0.15457 0.15792 0.15989 0.16072 0.16092 Eigenvalues --- 0.16306 0.21847 0.22495 0.23503 0.23735 Eigenvalues --- 0.24695 0.25211 0.26491 0.28138 0.28457 Eigenvalues --- 0.28709 0.29272 0.33895 0.34637 0.34775 Eigenvalues --- 0.34788 0.34803 0.34810 0.34812 0.34817 Eigenvalues --- 0.34845 0.34991 0.36164 0.39049 0.74789 Eigenvalues --- 0.83118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.34081055D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21193 -0.18263 -0.12823 0.18259 -0.08365 Iteration 1 RMS(Cart)= 0.00012870 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85850 0.00000 -0.00001 0.00000 -0.00001 2.85848 R2 2.05636 0.00000 0.00000 0.00000 -0.00001 2.05635 R3 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R4 2.06778 0.00000 0.00000 0.00000 0.00001 2.06779 R5 2.89424 0.00000 0.00000 0.00001 0.00002 2.89425 R6 2.27999 0.00000 -0.00001 0.00001 0.00000 2.27999 R7 2.85620 0.00000 0.00001 0.00000 0.00001 2.85621 R8 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R9 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R10 2.53609 0.00000 -0.00001 0.00001 -0.00001 2.53608 R11 2.27711 0.00000 0.00001 0.00000 0.00001 2.27711 R12 2.74049 0.00001 0.00002 0.00002 0.00004 2.74053 R13 2.85802 0.00000 0.00000 0.00000 0.00000 2.85802 R14 2.06116 0.00000 -0.00001 -0.00001 -0.00001 2.06114 R15 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R16 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R17 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R18 2.06214 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.91688 0.00000 0.00001 0.00001 0.00002 1.91690 A2 1.93736 0.00000 -0.00001 -0.00001 -0.00002 1.93734 A3 1.90981 0.00000 -0.00001 0.00000 -0.00001 1.90981 A4 1.92223 0.00000 0.00001 0.00000 0.00001 1.92224 A5 1.90774 0.00000 0.00001 0.00000 0.00001 1.90776 A6 1.86905 0.00000 -0.00002 0.00000 -0.00002 1.86902 A7 2.01616 0.00000 -0.00001 0.00000 -0.00001 2.01615 A8 2.13609 0.00000 0.00002 0.00000 0.00002 2.13611 A9 2.13093 0.00000 -0.00001 0.00001 0.00000 2.13093 A10 1.96178 0.00000 0.00001 0.00000 0.00000 1.96179 A11 1.90469 0.00000 0.00001 0.00001 0.00001 1.90471 A12 1.88154 0.00000 -0.00001 0.00002 0.00001 1.88155 A13 1.89899 0.00000 -0.00002 -0.00002 -0.00004 1.89895 A14 1.93128 0.00000 0.00001 0.00001 0.00002 1.93130 A15 1.88387 0.00000 0.00001 -0.00001 0.00000 1.88387 A16 1.94354 0.00001 0.00002 0.00001 0.00003 1.94358 A17 2.16632 0.00000 -0.00003 0.00000 -0.00003 2.16628 A18 2.17332 0.00000 0.00000 -0.00001 0.00000 2.17332 A19 2.02584 0.00000 -0.00001 -0.00001 -0.00001 2.02583 A20 1.87869 0.00000 -0.00001 -0.00001 -0.00002 1.87867 A21 1.88781 0.00000 0.00000 0.00001 0.00001 1.88781 A22 1.89290 0.00000 -0.00003 -0.00001 -0.00004 1.89286 A23 1.95824 0.00000 0.00002 0.00001 0.00004 1.95828 A24 1.95887 0.00000 0.00001 -0.00002 -0.00001 1.95886 A25 1.88520 0.00000 0.00001 0.00001 0.00002 1.88522 A26 1.91256 0.00000 0.00000 0.00000 0.00000 1.91256 A27 1.93947 0.00000 0.00000 0.00000 0.00000 1.93947 A28 1.93670 0.00000 -0.00001 -0.00001 -0.00002 1.93668 A29 1.88918 0.00000 0.00000 0.00000 0.00001 1.88918 A30 1.89035 0.00000 0.00000 0.00001 0.00001 1.89036 A31 1.89428 0.00000 0.00000 0.00000 0.00001 1.89428 D1 -2.99950 0.00000 -0.00011 -0.00001 -0.00013 -2.99963 D2 0.14477 0.00000 -0.00008 -0.00005 -0.00013 0.14464 D3 -0.86961 0.00000 -0.00009 -0.00002 -0.00011 -0.86972 D4 2.27467 0.00000 -0.00006 -0.00005 -0.00011 2.27456 D5 1.18950 0.00000 -0.00013 -0.00003 -0.00016 1.18935 D6 -1.94941 0.00000 -0.00010 -0.00006 -0.00016 -1.94956 D7 -2.97823 0.00000 0.00013 -0.00001 0.00012 -2.97810 D8 -0.86990 0.00000 0.00012 -0.00003 0.00008 -0.86982 D9 1.17191 0.00000 0.00012 -0.00003 0.00009 1.17200 D10 0.16069 0.00000 0.00010 0.00002 0.00012 0.16081 D11 2.26902 0.00000 0.00008 0.00000 0.00008 2.26910 D12 -1.97236 0.00000 0.00009 0.00000 0.00009 -1.97227 D13 -1.52010 0.00000 -0.00001 -0.00008 -0.00009 -1.52020 D14 1.61801 0.00000 -0.00001 -0.00008 -0.00009 1.61792 D15 2.65148 0.00000 -0.00001 -0.00008 -0.00008 2.65140 D16 -0.49359 0.00000 -0.00001 -0.00007 -0.00008 -0.49368 D17 0.58452 0.00000 -0.00001 -0.00006 -0.00007 0.58445 D18 -2.56056 0.00000 -0.00001 -0.00005 -0.00006 -2.56062 D19 3.07084 0.00000 0.00000 0.00001 0.00001 3.07085 D20 -0.06725 0.00000 0.00000 0.00000 0.00000 -0.06725 D21 -3.11694 0.00000 0.00021 0.00000 0.00020 -3.11674 D22 -0.99743 0.00000 0.00023 0.00001 0.00024 -0.99719 D23 1.04304 0.00000 0.00022 0.00002 0.00025 1.04328 D24 3.13705 0.00000 0.00003 0.00003 0.00007 3.13711 D25 -1.05911 0.00000 0.00003 0.00004 0.00007 -1.05904 D26 1.05030 0.00000 0.00003 0.00003 0.00006 1.05036 D27 1.06210 0.00000 0.00003 0.00001 0.00004 1.06214 D28 -3.13406 0.00000 0.00003 0.00002 0.00005 -3.13401 D29 -1.02465 0.00000 0.00003 0.00001 0.00004 -1.02460 D30 -1.06455 0.00000 0.00000 0.00001 0.00000 -1.06454 D31 1.02248 0.00000 0.00000 0.00001 0.00001 1.02249 D32 3.13189 0.00000 0.00000 0.00000 0.00000 3.13190 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.090229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2065 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5114 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,5) 1.342 -DE/DX = 0.0 ! ! R11 R(4,13) 1.205 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4502 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5124 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0907 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0911 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.8293 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0026 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4243 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.1357 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.3055 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5176 -DE/DX = 0.0 ! ! A8 A(1,2,16) 122.3889 -DE/DX = 0.0 ! ! A9 A(3,2,16) 122.0933 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.4019 -DE/DX = 0.0 ! ! A11 A(2,3,14) 109.1308 -DE/DX = 0.0 ! ! A12 A(2,3,15) 107.8043 -DE/DX = 0.0 ! ! A13 A(4,3,14) 108.8042 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.6545 -DE/DX = 0.0 ! ! A15 A(14,3,15) 107.9379 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.3568 -DE/DX = 0.0 ! ! A17 A(3,4,13) 124.1207 -DE/DX = 0.0 ! ! A18 A(5,4,13) 124.5222 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.0722 -DE/DX = 0.0 ! ! A20 A(5,6,7) 107.6411 -DE/DX = 0.0 ! ! A21 A(5,6,11) 108.1633 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.4552 -DE/DX = 0.0 ! ! A23 A(7,6,11) 112.199 -DE/DX = 0.0 ! ! A24 A(7,6,12) 112.2351 -DE/DX = 0.0 ! ! A25 A(11,6,12) 108.014 -DE/DX = 0.0 ! ! A26 A(6,7,8) 109.5815 -DE/DX = 0.0 ! ! A27 A(6,7,9) 111.1235 -DE/DX = 0.0 ! ! A28 A(6,7,10) 110.9645 -DE/DX = 0.0 ! ! A29 A(8,7,9) 108.2418 -DE/DX = 0.0 ! ! A30 A(8,7,10) 108.3092 -DE/DX = 0.0 ! ! A31 A(9,7,10) 108.5341 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -171.8589 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 8.2949 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -49.8248 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 130.329 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 68.1535 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -111.6927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -170.6399 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -49.8417 -DE/DX = 0.0 ! ! D9 D(1,2,3,15) 67.1453 -DE/DX = 0.0 ! ! D10 D(16,2,3,4) 9.2068 -DE/DX = 0.0 ! ! D11 D(16,2,3,14) 130.005 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -113.008 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -87.0956 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 92.7049 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 151.9186 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -28.2809 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 33.4903 -DE/DX = 0.0 ! ! D18 D(15,3,4,13) -146.7092 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 175.9461 -DE/DX = 0.0 ! ! D20 D(13,4,5,6) -3.8534 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -178.5877 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -57.1487 -DE/DX = 0.0 ! ! D23 D(4,5,6,12) 59.7618 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 179.7395 -DE/DX = 0.0 ! ! D25 D(5,6,7,9) -60.6828 -DE/DX = 0.0 ! ! D26 D(5,6,7,10) 60.1778 -DE/DX = 0.0 ! ! D27 D(11,6,7,8) 60.8536 -DE/DX = 0.0 ! ! D28 D(11,6,7,9) -179.5686 -DE/DX = 0.0 ! ! D29 D(11,6,7,10) -58.7081 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) -60.994 -DE/DX = 0.0 ! ! D31 D(12,6,7,9) 58.5838 -DE/DX = 0.0 ! ! D32 D(12,6,7,10) 179.4443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016230 0.116329 0.215301 2 6 0 -0.024158 0.230648 1.723085 3 6 0 1.308527 -0.008779 2.438848 4 6 0 1.148114 -0.102042 3.938851 5 8 0 1.204405 1.109827 4.512682 6 6 0 0.970531 1.149082 5.943365 7 6 0 1.042817 2.595247 6.380094 8 1 0 0.865923 2.662052 7.455901 9 1 0 2.025166 3.021550 6.168201 10 1 0 0.287076 3.195226 5.870510 11 1 0 -0.007167 0.707505 6.140300 12 1 0 1.724671 0.531500 6.433715 13 8 0 0.986608 -1.134710 4.538452 14 1 0 1.748860 -0.938574 2.073545 15 1 0 1.982754 0.810440 2.173144 16 8 0 -1.037327 0.490067 2.324651 17 1 0 -0.933191 0.441853 -0.205134 18 1 0 0.834955 0.709067 -0.200729 19 1 0 0.198227 -0.925363 -0.065914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512651 0.000000 3 C 2.574848 1.531566 0.000000 4 C 3.897906 2.528739 1.511436 0.000000 5 O 4.567962 3.172408 2.358582 1.342042 0.000000 6 C 5.898133 4.432120 3.706281 2.369583 1.450204 7 C 6.723361 5.330806 4.731276 3.639522 2.391612 8 H 7.721979 6.290401 5.700882 4.482130 3.344624 9 H 6.921932 5.634529 4.858450 3.936502 2.658773 10 H 6.444714 5.107515 4.804717 3.917227 2.652183 11 H 5.954465 4.442912 3.993102 2.614655 2.068553 12 H 6.462183 5.033781 4.052658 2.637828 2.072560 13 O 4.603951 3.288182 2.404098 1.204993 2.255227 14 H 2.750981 2.152556 1.091723 2.130739 3.231373 15 H 2.860446 2.136916 1.093755 2.155683 2.483727 16 O 2.387262 1.206520 2.401025 2.780717 3.193265 17 H 1.088178 2.142190 3.495570 4.669075 5.222384 18 H 1.093037 2.160561 2.776138 4.229905 4.744824 19 H 1.094224 2.141573 2.889070 4.197414 5.110571 6 7 8 9 10 6 C 0.000000 7 C 1.512399 0.000000 8 H 2.141912 1.092298 0.000000 9 H 2.160774 1.091624 1.769536 0.000000 10 H 2.158501 1.091236 1.769973 1.771932 0.000000 11 H 1.090718 2.173370 2.512637 3.079929 2.519548 12 H 1.091136 2.174133 2.514272 2.522131 3.078850 13 O 2.681370 4.160214 4.789726 4.583577 4.583892 14 H 4.465379 5.615403 6.535583 5.703081 5.800177 15 H 3.918398 4.665559 5.708178 4.566321 4.715193 16 O 4.190570 5.020497 5.888090 5.528123 4.652423 17 H 6.475211 7.204647 8.176647 7.485059 6.781117 18 H 6.161322 6.848950 7.901842 6.879495 6.583396 19 H 6.403999 7.393175 8.360207 7.601316 7.226913 11 12 13 14 15 11 H 0.000000 12 H 1.765314 0.000000 13 O 2.635766 2.629261 0.000000 14 H 4.725643 4.601389 2.587521 0.000000 15 H 4.439449 4.277485 3.220341 1.767392 0.000000 16 O 3.958243 4.951237 3.411323 3.141163 3.040803 17 H 6.418148 7.151683 5.354697 3.780390 3.780846 18 H 6.396705 6.696191 5.087470 2.953349 2.638749 19 H 6.420712 6.833568 4.676062 2.642332 3.348272 16 17 18 19 16 O 0.000000 17 H 2.532386 0.000000 18 H 3.151341 1.788229 0.000000 19 H 3.040532 1.780103 1.759249 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.394162 -0.523184 -0.321055 2 6 0 1.961049 -0.353767 0.132375 3 6 0 1.092156 0.547759 -0.749650 4 6 0 -0.248025 0.850748 -0.119927 5 8 0 -1.152670 -0.094964 -0.417122 6 6 0 -2.452271 0.046432 0.210680 7 6 0 -3.301290 -1.127362 -0.223746 8 1 0 -4.289319 -1.054651 0.236284 9 1 0 -3.429213 -1.140514 -1.307770 10 1 0 -2.848688 -2.071546 0.083601 11 1 0 -2.306826 0.072249 1.291349 12 1 0 -2.881399 1.001948 -0.094962 13 8 0 -0.470296 1.817452 0.564242 14 1 0 1.617817 1.487852 -0.927875 15 1 0 0.961295 0.047060 -1.713224 16 8 0 1.529188 -0.889275 1.123544 17 1 0 3.883926 -1.286266 0.280583 18 1 0 3.441031 -0.791188 -1.379690 19 1 0 3.926921 0.425595 -0.205676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198309 0.8284445 0.7502882 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17257 -19.12888 -19.11472 -10.30660 -10.28136 Alpha occ. eigenvalues -- -10.23061 -10.20185 -10.18793 -10.17130 -1.11326 Alpha occ. eigenvalues -- -1.06501 -1.02673 -0.80800 -0.77806 -0.74109 Alpha occ. eigenvalues -- -0.65227 -0.58314 -0.55670 -0.51339 -0.50240 Alpha occ. eigenvalues -- -0.48777 -0.48056 -0.46838 -0.44364 -0.42789 Alpha occ. eigenvalues -- -0.42413 -0.40721 -0.40283 -0.39416 -0.37324 Alpha occ. eigenvalues -- -0.36543 -0.36078 -0.31160 -0.28629 -0.27021 Alpha virt. eigenvalues -- -0.03589 -0.01043 -0.00145 0.00964 0.02559 Alpha virt. eigenvalues -- 0.03202 0.03874 0.04070 0.04716 0.05893 Alpha virt. eigenvalues -- 0.06220 0.07196 0.07464 0.07620 0.08181 Alpha virt. eigenvalues -- 0.09124 0.10417 0.10569 0.11544 0.12135 Alpha virt. eigenvalues -- 0.12636 0.13611 0.14282 0.15742 0.16338 Alpha virt. eigenvalues -- 0.17108 0.17954 0.18679 0.19313 0.20064 Alpha virt. eigenvalues -- 0.20433 0.20840 0.21500 0.21708 0.22644 Alpha virt. eigenvalues -- 0.22945 0.23616 0.23792 0.24783 0.27169 Alpha virt. eigenvalues -- 0.27858 0.28246 0.28924 0.29336 0.30914 Alpha virt. eigenvalues -- 0.31991 0.32039 0.32572 0.34227 0.34930 Alpha virt. eigenvalues -- 0.35410 0.37764 0.39378 0.39938 0.40352 Alpha virt. eigenvalues -- 0.41428 0.41962 0.44359 0.45655 0.46665 Alpha virt. eigenvalues -- 0.47663 0.49356 0.50415 0.51182 0.52534 Alpha virt. eigenvalues -- 0.53354 0.55037 0.56448 0.57328 0.58170 Alpha virt. eigenvalues -- 0.59089 0.59452 0.60778 0.61016 0.62510 Alpha virt. eigenvalues -- 0.62618 0.64014 0.66501 0.67010 0.69068 Alpha virt. eigenvalues -- 0.69826 0.70611 0.71906 0.72605 0.73826 Alpha virt. eigenvalues -- 0.76787 0.77135 0.79515 0.81888 0.83138 Alpha virt. eigenvalues -- 0.84098 0.88362 0.88965 0.91384 0.91461 Alpha virt. eigenvalues -- 0.92500 0.93840 0.97406 1.01185 1.02756 Alpha virt. eigenvalues -- 1.04047 1.05332 1.07320 1.07925 1.10064 Alpha virt. eigenvalues -- 1.11139 1.11985 1.14109 1.16275 1.16814 Alpha virt. eigenvalues -- 1.17188 1.19690 1.20967 1.21712 1.23316 Alpha virt. eigenvalues -- 1.24513 1.25091 1.26115 1.28063 1.29210 Alpha virt. eigenvalues -- 1.30837 1.32423 1.34270 1.35963 1.43744 Alpha virt. eigenvalues -- 1.45079 1.46452 1.48076 1.49288 1.52850 Alpha virt. eigenvalues -- 1.56611 1.57805 1.61718 1.62684 1.66458 Alpha virt. eigenvalues -- 1.68292 1.70612 1.71972 1.74462 1.76217 Alpha virt. eigenvalues -- 1.77489 1.79337 1.84358 1.85285 1.86082 Alpha virt. eigenvalues -- 1.89586 1.91421 1.93303 1.96455 2.00025 Alpha virt. eigenvalues -- 2.02414 2.06881 2.09321 2.13997 2.16463 Alpha virt. eigenvalues -- 2.18959 2.20060 2.21514 2.22584 2.27629 Alpha virt. eigenvalues -- 2.28906 2.30288 2.30965 2.33278 2.35616 Alpha virt. eigenvalues -- 2.36194 2.37296 2.37586 2.40116 2.45995 Alpha virt. eigenvalues -- 2.48641 2.49474 2.50023 2.55457 2.57517 Alpha virt. eigenvalues -- 2.59555 2.64194 2.65652 2.66123 2.66847 Alpha virt. eigenvalues -- 2.67772 2.76736 2.77663 2.80453 2.80566 Alpha virt. eigenvalues -- 2.83970 2.88915 2.91216 2.91981 2.96273 Alpha virt. eigenvalues -- 3.11998 3.15773 3.17404 3.18155 3.21489 Alpha virt. eigenvalues -- 3.23969 3.25897 3.28173 3.28649 3.31862 Alpha virt. eigenvalues -- 3.34481 3.35755 3.36683 3.40582 3.41041 Alpha virt. eigenvalues -- 3.42095 3.45326 3.46782 3.48201 3.50274 Alpha virt. eigenvalues -- 3.51930 3.53494 3.55747 3.57669 3.60033 Alpha virt. eigenvalues -- 3.61808 3.64715 3.66682 3.69250 3.73095 Alpha virt. eigenvalues -- 3.76451 3.80919 3.93259 3.94319 4.05031 Alpha virt. eigenvalues -- 4.18489 4.20456 4.21072 4.22603 4.22923 Alpha virt. eigenvalues -- 4.25877 4.26160 4.39939 4.48477 4.50558 Alpha virt. eigenvalues -- 5.02274 5.06797 5.09898 5.29602 5.32559 Alpha virt. eigenvalues -- 5.42340 5.77583 5.98963 6.09570 6.78180 Alpha virt. eigenvalues -- 6.81431 6.85177 6.88695 6.95873 7.01759 Alpha virt. eigenvalues -- 7.02110 7.07424 7.13359 7.21650 7.22197 Alpha virt. eigenvalues -- 7.24106 7.26399 7.45442 7.50029 23.90734 Alpha virt. eigenvalues -- 23.92261 23.96766 24.00702 24.04051 24.19497 Alpha virt. eigenvalues -- 49.98590 50.00661 50.01960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620114 0.077818 -0.097363 -0.152042 0.014732 -0.009260 2 C 0.077818 5.002287 -0.119825 0.181951 -0.031671 -0.009221 3 C -0.097363 -0.119825 6.772711 -0.843617 -0.114281 -0.078142 4 C -0.152042 0.181951 -0.843617 5.921195 0.302320 -0.141096 5 O 0.014732 -0.031671 -0.114281 0.302320 8.251184 0.139173 6 C -0.009260 -0.009221 -0.078142 -0.141096 0.139173 5.151722 7 C 0.002672 0.007769 -0.056523 0.075813 -0.059149 0.112881 8 H 0.000008 -0.000129 0.001532 0.004144 0.011121 -0.051015 9 H 0.000119 0.000057 0.003616 -0.007784 -0.000314 -0.029294 10 H -0.000083 0.000665 -0.003059 0.001522 -0.002307 -0.039101 11 H 0.000510 0.000317 0.010843 -0.013915 -0.038273 0.434084 12 H 0.000220 0.000836 0.000913 0.001645 -0.041003 0.426591 13 O -0.009337 -0.037333 0.087043 0.373627 -0.081199 -0.053496 14 H 0.008170 -0.027241 0.475406 -0.100503 0.005383 -0.005313 15 H -0.007230 -0.029786 0.399035 -0.032128 -0.005404 0.009028 16 O -0.069638 0.449249 -0.082982 -0.004436 0.011426 -0.004043 17 H 0.446470 -0.068939 0.002949 -0.001282 0.000077 0.000056 18 H 0.372471 -0.025557 -0.000158 0.011659 -0.000225 0.000341 19 H 0.377749 -0.017635 0.005608 -0.003178 -0.000125 -0.000218 7 8 9 10 11 12 1 C 0.002672 0.000008 0.000119 -0.000083 0.000510 0.000220 2 C 0.007769 -0.000129 0.000057 0.000665 0.000317 0.000836 3 C -0.056523 0.001532 0.003616 -0.003059 0.010843 0.000913 4 C 0.075813 0.004144 -0.007784 0.001522 -0.013915 0.001645 5 O -0.059149 0.011121 -0.000314 -0.002307 -0.038273 -0.041003 6 C 0.112881 -0.051015 -0.029294 -0.039101 0.434084 0.426591 7 C 5.236073 0.412548 0.408736 0.418240 -0.042448 -0.042057 8 H 0.412548 0.555270 -0.027790 -0.026519 -0.003482 -0.003183 9 H 0.408736 -0.027790 0.562033 -0.030654 0.006835 -0.007171 10 H 0.418240 -0.026519 -0.030654 0.551060 -0.006406 0.006965 11 H -0.042448 -0.003482 0.006835 -0.006406 0.553692 -0.040796 12 H -0.042057 -0.003183 -0.007171 0.006965 -0.040796 0.569368 13 O 0.007276 0.000414 -0.000069 -0.000288 0.002510 -0.001380 14 H -0.000077 -0.000001 0.000002 0.000004 0.000005 0.000086 15 H -0.002237 -0.000002 -0.000029 0.000032 -0.000034 0.000017 16 O 0.001388 -0.000001 0.000037 -0.000078 0.000406 -0.000102 17 H -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000044 0.000000 0.000000 0.000000 -0.000001 0.000000 19 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.009337 0.008170 -0.007230 -0.069638 0.446470 0.372471 2 C -0.037333 -0.027241 -0.029786 0.449249 -0.068939 -0.025557 3 C 0.087043 0.475406 0.399035 -0.082982 0.002949 -0.000158 4 C 0.373627 -0.100503 -0.032128 -0.004436 -0.001282 0.011659 5 O -0.081199 0.005383 -0.005404 0.011426 0.000077 -0.000225 6 C -0.053496 -0.005313 0.009028 -0.004043 0.000056 0.000341 7 C 0.007276 -0.000077 -0.002237 0.001388 -0.000024 0.000044 8 H 0.000414 -0.000001 -0.000002 -0.000001 0.000000 0.000000 9 H -0.000069 0.000002 -0.000029 0.000037 0.000000 0.000000 10 H -0.000288 0.000004 0.000032 -0.000078 0.000000 0.000000 11 H 0.002510 0.000005 -0.000034 0.000406 0.000000 -0.000001 12 H -0.001380 0.000086 0.000017 -0.000102 0.000000 0.000000 13 O 8.118464 -0.003934 0.004558 -0.002614 0.000047 0.000051 14 H -0.003934 0.532771 -0.036322 -0.000634 0.000120 -0.000139 15 H 0.004558 -0.036322 0.548030 -0.000700 -0.000127 0.001457 16 O -0.002614 -0.000634 -0.000700 8.101252 0.005483 0.003354 17 H 0.000047 0.000120 -0.000127 0.005483 0.511105 -0.023941 18 H 0.000051 -0.000139 0.001457 0.003354 -0.023941 0.558209 19 H -0.000013 0.000214 0.000345 0.000783 -0.021195 -0.030168 19 1 C 0.377749 2 C -0.017635 3 C 0.005608 4 C -0.003178 5 O -0.000125 6 C -0.000218 7 C -0.000040 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.000013 14 H 0.000214 15 H 0.000345 16 O 0.000783 17 H -0.021195 18 H -0.030168 19 H 0.541322 Mulliken charges: 1 1 C -0.576101 2 C 0.646389 3 C -0.363706 4 C 0.426104 5 O -0.361463 6 C 0.146321 7 C -0.480887 8 H 0.127084 9 H 0.121670 10 H 0.130007 11 H 0.136152 12 H 0.129051 13 O -0.404328 14 H 0.152006 15 H 0.151497 16 O -0.408150 17 H 0.149201 18 H 0.132603 19 H 0.146552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147746 2 C 0.646389 3 C -0.060204 4 C 0.426104 5 O -0.361463 6 C 0.411524 7 C -0.102126 13 O -0.404328 16 O -0.408150 Electronic spatial extent (au): = 1615.0071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6410 Y= -0.7326 Z= -3.0433 Tot= 3.1952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8378 YY= -60.1239 ZZ= -56.1837 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5440 YY= -7.7421 ZZ= -3.8019 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0263 YYY= -8.7550 ZZZ= -1.9873 XYY= 2.8341 XXY= 0.7990 XXZ= -1.9405 XZZ= -3.2289 YZZ= 1.6580 YYZ= -6.2400 XYZ= 4.7450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1508.9680 YYYY= -356.7261 ZZZZ= -177.7450 XXXY= -8.8614 XXXZ= -6.5515 YYYX= 1.2815 YYYZ= -10.4555 ZZZX= -3.4937 ZZZY= 4.7622 XXYY= -322.5550 XXZZ= -305.9385 YYZZ= -90.6579 XXYZ= 1.8532 YYXZ= 0.0599 ZZXY= 1.0292 N-N= 4.537260854637D+02 E-N=-1.984957335982D+03 KE= 4.587134849537D+02 B after Tr= -0.013815 -0.155329 -0.056354 Rot= 0.999943 0.005682 0.002351 -0.008680 Ang= 1.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,6,B11,7,A10,8,D9,0 O,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 O,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.5126509 B2=1.53156558 B3=1.51143606 B4=1.34204222 B5=1.45020377 B6=1.51239938 B7=1.09229847 B8=1.09162417 B9=1.09123562 B10=1.0907182 B11=1.09113619 B12=1.20499343 B13=1.09172251 B14=1.09375483 B15=1.20651967 B16=1.08817807 B17=1.09303733 B18=1.09422422 A1=115.51764791 A2=112.40185876 A3=111.3568019 A4=116.07219465 A5=107.64108564 A6=109.58146937 A7=111.12345956 A8=110.96445515 A9=112.19898114 A10=112.23510554 A11=124.12072048 A12=109.13081944 A13=107.80431541 A14=122.38889674 A15=109.82929886 A16=111.00262176 A17=109.42427427 D1=-170.63985817 D2=-87.09559195 D3=175.94610392 D4=-178.58769174 D5=179.73946067 D6=-60.68276221 D7=60.17777016 D8=60.85363224 D9=-60.99396127 D10=92.70487481 D11=-49.84171026 D12=67.14531511 D13=-179.84619926 D14=-171.85894245 D15=-49.82484572 D16=68.15349004 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C6H10O3\CESCHWARZ\31-Ju l-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H10O3 3 42 ethyl acetoacetate\\0,1\C,-0.0104288223,0.1678674256,0.2118110134\C ,-0.0508173599,0.2821866752,1.7195950203\C,1.2818683426,0.0427593537,2 .4353578908\C,1.1214548855,-0.0505035946,3.9353607239\O,1.1777456716,1 .1613654324,4.5091918198\C,0.9438716631,1.2006199322,5.9398745226\C,1. 0161578968,2.6467853855,6.3766033471\H,0.8392638915,2.7135901124,7.452 4107628\H,1.9985073478,3.0730883534,6.1647102917\H,0.2604167786,3.2467 641494,5.8670191848\H,-0.0338259532,0.7590432559,6.1368100707\H,1.6980 120109,0.5830380453,6.430224536\O,0.9599491411,-1.0831718324,4.5349617 436\H,1.722200852,-0.8870357346,2.0700547029\H,1.9560950639,0.86197805 12,2.1696537745\O,-1.0639857298,0.5416053982,2.3211608908\H,-0.9598498 524,0.4933910326,-0.2086240089\H,0.8082961922,0.7606053733,-0.20421984 73\H,0.1715680117,-0.8738244089,-0.0694040501\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-460.4967944\RMSD=6.345e-09\RMSF=4.839e-06\Dipole=0.891 6173,0.5983837,-0.6536493\Quadrupole=-3.9317009,-4.1592143,8.0909153,0 .3242786,-1.5249408,4.7146431\PG=C01 [X(C6H10O3)]\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 2 hours 4 minutes 24.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 20:01:22 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/401922/Gau-5588.chk" ------------------------------ C6H10O3 342 ethyl acetoacetate ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0162300479,0.1163290962,0.2153014242 C,0,-0.0241584896,0.2306483458,1.7230854312 C,0,1.3085272129,-0.0087789757,2.4388483017 C,0,1.1481137558,-0.1020419239,3.9388511347 O,0,1.2044045418,1.109827103,4.5126822306 C,0,0.9705305333,1.1490816029,5.9433649334 C,0,1.0428167671,2.5952470562,6.3800937579 H,0,0.8659227617,2.662051783,7.4559011736 H,0,2.0251662181,3.021550024,6.1682007025 H,0,0.2870756489,3.19522582,5.8705095956 H,0,-0.007167083,0.7075049265,6.1403004816 H,0,1.7246708812,0.5314997159,6.4337149468 O,0,0.9866080113,-1.1347101617,4.5384521544 H,0,1.7488597223,-0.9385740639,2.0735451137 H,0,1.9827539342,0.8104397218,2.1731441854 O,0,-1.0373268596,0.4900670688,2.3246513016 H,0,-0.9331909822,0.4418527032,-0.2051335981 H,0,0.8349550625,0.7090670439,-0.2007294365 H,0,0.198226882,-0.9253627383,-0.0659136393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5316 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2065 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5114 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.342 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.205 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5124 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0916 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.8293 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.0026 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.4243 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.1357 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.3055 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.0885 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.5176 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 122.3889 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 122.0933 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.4019 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 109.1308 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 107.8043 calculate D2E/DX2 analytically ! ! A13 A(4,3,14) 108.8042 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 110.6545 calculate D2E/DX2 analytically ! ! A15 A(14,3,15) 107.9379 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.3568 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 124.1207 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 124.5222 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.0722 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 107.6411 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 108.1633 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 108.4552 calculate D2E/DX2 analytically ! ! A23 A(7,6,11) 112.199 calculate D2E/DX2 analytically ! ! A24 A(7,6,12) 112.2351 calculate D2E/DX2 analytically ! ! A25 A(11,6,12) 108.014 calculate D2E/DX2 analytically ! ! A26 A(6,7,8) 109.5815 calculate D2E/DX2 analytically ! ! A27 A(6,7,9) 111.1235 calculate D2E/DX2 analytically ! ! A28 A(6,7,10) 110.9645 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 108.2418 calculate D2E/DX2 analytically ! ! A30 A(8,7,10) 108.3092 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 108.5341 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -171.8589 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 8.2949 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -49.8248 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 130.329 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 68.1535 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -111.6927 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -170.6399 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) -49.8417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,15) 67.1453 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,4) 9.2068 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,14) 130.005 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) -113.008 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -87.0956 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 92.7049 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 151.9186 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -28.2809 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 33.4903 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,13) -146.7092 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 175.9461 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,6) -3.8534 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -178.5877 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,11) -57.1487 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,12) 59.7618 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 179.7395 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,9) -60.6828 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,10) 60.1778 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,8) 60.8536 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,9) -179.5686 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,10) -58.7081 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,8) -60.994 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,9) 58.5838 calculate D2E/DX2 analytically ! ! D32 D(12,6,7,10) 179.4443 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 0.016230 0.116329 0.215301 2 6 0 -0.024158 0.230648 1.723085 3 6 0 1.308527 -0.008779 2.438848 4 6 0 1.148114 -0.102042 3.938851 5 8 0 1.204405 1.109827 4.512682 6 6 0 0.970531 1.149082 5.943365 7 6 0 1.042817 2.595247 6.380094 8 1 0 0.865923 2.662052 7.455901 9 1 0 2.025166 3.021550 6.168201 10 1 0 0.287076 3.195226 5.870510 11 1 0 -0.007167 0.707505 6.140300 12 1 0 1.724671 0.531500 6.433715 13 8 0 0.986608 -1.134710 4.538452 14 1 0 1.748860 -0.938574 2.073545 15 1 0 1.982754 0.810440 2.173144 16 8 0 -1.037327 0.490067 2.324651 17 1 0 -0.933191 0.441853 -0.205134 18 1 0 0.834955 0.709067 -0.200729 19 1 0 0.198227 -0.925363 -0.065914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512651 0.000000 3 C 2.574848 1.531566 0.000000 4 C 3.897906 2.528739 1.511436 0.000000 5 O 4.567962 3.172408 2.358582 1.342042 0.000000 6 C 5.898133 4.432120 3.706281 2.369583 1.450204 7 C 6.723361 5.330806 4.731276 3.639522 2.391612 8 H 7.721979 6.290401 5.700882 4.482130 3.344624 9 H 6.921932 5.634529 4.858450 3.936502 2.658773 10 H 6.444714 5.107515 4.804717 3.917227 2.652183 11 H 5.954465 4.442912 3.993102 2.614655 2.068553 12 H 6.462183 5.033781 4.052658 2.637828 2.072560 13 O 4.603951 3.288182 2.404098 1.204993 2.255227 14 H 2.750981 2.152556 1.091723 2.130739 3.231373 15 H 2.860446 2.136916 1.093755 2.155683 2.483727 16 O 2.387262 1.206520 2.401025 2.780717 3.193265 17 H 1.088178 2.142190 3.495570 4.669075 5.222384 18 H 1.093037 2.160561 2.776138 4.229905 4.744824 19 H 1.094224 2.141573 2.889070 4.197414 5.110571 6 7 8 9 10 6 C 0.000000 7 C 1.512399 0.000000 8 H 2.141912 1.092298 0.000000 9 H 2.160774 1.091624 1.769536 0.000000 10 H 2.158501 1.091236 1.769973 1.771932 0.000000 11 H 1.090718 2.173370 2.512637 3.079929 2.519548 12 H 1.091136 2.174133 2.514272 2.522131 3.078850 13 O 2.681370 4.160214 4.789726 4.583577 4.583892 14 H 4.465379 5.615403 6.535583 5.703081 5.800177 15 H 3.918398 4.665559 5.708178 4.566321 4.715193 16 O 4.190570 5.020497 5.888090 5.528123 4.652423 17 H 6.475211 7.204647 8.176647 7.485059 6.781117 18 H 6.161322 6.848950 7.901842 6.879495 6.583396 19 H 6.403999 7.393175 8.360207 7.601316 7.226913 11 12 13 14 15 11 H 0.000000 12 H 1.765314 0.000000 13 O 2.635766 2.629261 0.000000 14 H 4.725643 4.601389 2.587521 0.000000 15 H 4.439449 4.277485 3.220341 1.767392 0.000000 16 O 3.958243 4.951237 3.411323 3.141163 3.040803 17 H 6.418148 7.151683 5.354697 3.780390 3.780846 18 H 6.396705 6.696191 5.087470 2.953349 2.638749 19 H 6.420712 6.833568 4.676062 2.642332 3.348272 16 17 18 19 16 O 0.000000 17 H 2.532386 0.000000 18 H 3.151341 1.788229 0.000000 19 H 3.040532 1.780103 1.759249 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 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 3.394162 -0.523184 -0.321055 2 6 0 1.961049 -0.353767 0.132375 3 6 0 1.092156 0.547759 -0.749650 4 6 0 -0.248025 0.850748 -0.119927 5 8 0 -1.152670 -0.094964 -0.417122 6 6 0 -2.452271 0.046432 0.210680 7 6 0 -3.301290 -1.127362 -0.223746 8 1 0 -4.289319 -1.054651 0.236284 9 1 0 -3.429213 -1.140514 -1.307770 10 1 0 -2.848688 -2.071546 0.083601 11 1 0 -2.306826 0.072249 1.291349 12 1 0 -2.881399 1.001948 -0.094962 13 8 0 -0.470296 1.817452 0.564242 14 1 0 1.617817 1.487852 -0.927875 15 1 0 0.961295 0.047060 -1.713224 16 8 0 1.529188 -0.889275 1.123544 17 1 0 3.883926 -1.286266 0.280583 18 1 0 3.441031 -0.791188 -1.379690 19 1 0 3.926921 0.425595 -0.205676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198309 0.8284445 0.7502882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7260854637 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.44D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/401922/Gau-5588.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(RB3LYP) = -460.496794398 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 303 NOA= 35 NOB= 35 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.73572005D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.56D-14 1.67D-09 XBig12= 5.48D+01 3.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.56D-14 1.67D-09 XBig12= 1.83D+01 1.08D+00. 57 vectors produced by pass 2 Test12= 1.56D-14 1.67D-09 XBig12= 2.59D-01 4.46D-02. 57 vectors produced by pass 3 Test12= 1.56D-14 1.67D-09 XBig12= 9.02D-04 2.49D-03. 57 vectors produced by pass 4 Test12= 1.56D-14 1.67D-09 XBig12= 2.06D-06 1.61D-04. 42 vectors produced by pass 5 Test12= 1.56D-14 1.67D-09 XBig12= 3.09D-09 5.64D-06. 12 vectors produced by pass 6 Test12= 1.56D-14 1.67D-09 XBig12= 3.76D-12 1.37D-07. 3 vectors produced by pass 7 Test12= 1.56D-14 1.67D-09 XBig12= 1.54D-13 6.14D-08. 2 vectors produced by pass 8 Test12= 1.56D-14 1.67D-09 XBig12= 6.48D-16 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 344 with 60 vectors. Isotropic polarizability for W= 0.000000 82.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17257 -19.12888 -19.11472 -10.30660 -10.28136 Alpha occ. eigenvalues -- -10.23061 -10.20186 -10.18793 -10.17130 -1.11326 Alpha occ. eigenvalues -- -1.06501 -1.02673 -0.80800 -0.77806 -0.74109 Alpha occ. eigenvalues -- -0.65227 -0.58314 -0.55670 -0.51339 -0.50240 Alpha occ. eigenvalues -- -0.48777 -0.48056 -0.46838 -0.44364 -0.42789 Alpha occ. eigenvalues -- -0.42413 -0.40721 -0.40283 -0.39416 -0.37324 Alpha occ. eigenvalues -- -0.36543 -0.36078 -0.31160 -0.28629 -0.27021 Alpha virt. eigenvalues -- -0.03589 -0.01043 -0.00145 0.00964 0.02559 Alpha virt. eigenvalues -- 0.03202 0.03874 0.04070 0.04716 0.05893 Alpha virt. eigenvalues -- 0.06220 0.07196 0.07464 0.07620 0.08181 Alpha virt. eigenvalues -- 0.09124 0.10417 0.10569 0.11544 0.12135 Alpha virt. eigenvalues -- 0.12636 0.13611 0.14282 0.15742 0.16338 Alpha virt. eigenvalues -- 0.17108 0.17954 0.18679 0.19313 0.20064 Alpha virt. eigenvalues -- 0.20433 0.20840 0.21500 0.21708 0.22644 Alpha virt. eigenvalues -- 0.22945 0.23616 0.23792 0.24783 0.27169 Alpha virt. eigenvalues -- 0.27858 0.28246 0.28924 0.29336 0.30914 Alpha virt. eigenvalues -- 0.31991 0.32039 0.32572 0.34227 0.34930 Alpha virt. eigenvalues -- 0.35410 0.37764 0.39378 0.39938 0.40352 Alpha virt. eigenvalues -- 0.41428 0.41962 0.44359 0.45655 0.46665 Alpha virt. eigenvalues -- 0.47663 0.49356 0.50415 0.51182 0.52534 Alpha virt. eigenvalues -- 0.53354 0.55037 0.56448 0.57328 0.58170 Alpha virt. eigenvalues -- 0.59089 0.59452 0.60778 0.61016 0.62510 Alpha virt. eigenvalues -- 0.62618 0.64014 0.66501 0.67010 0.69068 Alpha virt. eigenvalues -- 0.69826 0.70611 0.71906 0.72605 0.73826 Alpha virt. eigenvalues -- 0.76787 0.77135 0.79515 0.81888 0.83138 Alpha virt. eigenvalues -- 0.84098 0.88362 0.88965 0.91384 0.91461 Alpha virt. eigenvalues -- 0.92500 0.93840 0.97406 1.01185 1.02756 Alpha virt. eigenvalues -- 1.04047 1.05332 1.07320 1.07925 1.10064 Alpha virt. eigenvalues -- 1.11139 1.11985 1.14109 1.16275 1.16814 Alpha virt. eigenvalues -- 1.17188 1.19690 1.20967 1.21712 1.23316 Alpha virt. eigenvalues -- 1.24513 1.25091 1.26115 1.28063 1.29210 Alpha virt. eigenvalues -- 1.30837 1.32423 1.34270 1.35963 1.43744 Alpha virt. eigenvalues -- 1.45079 1.46452 1.48076 1.49288 1.52850 Alpha virt. eigenvalues -- 1.56611 1.57805 1.61718 1.62684 1.66458 Alpha virt. eigenvalues -- 1.68292 1.70611 1.71972 1.74462 1.76217 Alpha virt. eigenvalues -- 1.77489 1.79337 1.84358 1.85285 1.86082 Alpha virt. eigenvalues -- 1.89586 1.91421 1.93303 1.96455 2.00025 Alpha virt. eigenvalues -- 2.02414 2.06881 2.09321 2.13997 2.16463 Alpha virt. eigenvalues -- 2.18959 2.20060 2.21514 2.22584 2.27629 Alpha virt. eigenvalues -- 2.28906 2.30288 2.30965 2.33278 2.35616 Alpha virt. eigenvalues -- 2.36194 2.37296 2.37586 2.40116 2.45995 Alpha virt. eigenvalues -- 2.48641 2.49474 2.50023 2.55457 2.57517 Alpha virt. eigenvalues -- 2.59555 2.64194 2.65652 2.66123 2.66847 Alpha virt. eigenvalues -- 2.67772 2.76736 2.77663 2.80453 2.80566 Alpha virt. eigenvalues -- 2.83970 2.88915 2.91216 2.91981 2.96273 Alpha virt. eigenvalues -- 3.11998 3.15773 3.17404 3.18155 3.21489 Alpha virt. eigenvalues -- 3.23969 3.25897 3.28173 3.28649 3.31862 Alpha virt. eigenvalues -- 3.34481 3.35755 3.36683 3.40582 3.41041 Alpha virt. eigenvalues -- 3.42095 3.45326 3.46782 3.48201 3.50274 Alpha virt. eigenvalues -- 3.51930 3.53494 3.55747 3.57669 3.60033 Alpha virt. eigenvalues -- 3.61808 3.64715 3.66682 3.69250 3.73095 Alpha virt. eigenvalues -- 3.76451 3.80919 3.93259 3.94319 4.05031 Alpha virt. eigenvalues -- 4.18489 4.20456 4.21072 4.22603 4.22923 Alpha virt. eigenvalues -- 4.25877 4.26160 4.39939 4.48477 4.50558 Alpha virt. eigenvalues -- 5.02274 5.06797 5.09898 5.29602 5.32559 Alpha virt. eigenvalues -- 5.42340 5.77583 5.98963 6.09570 6.78180 Alpha virt. eigenvalues -- 6.81431 6.85177 6.88695 6.95873 7.01759 Alpha virt. eigenvalues -- 7.02110 7.07424 7.13359 7.21650 7.22197 Alpha virt. eigenvalues -- 7.24106 7.26399 7.45442 7.50029 23.90734 Alpha virt. eigenvalues -- 23.92261 23.96766 24.00702 24.04051 24.19497 Alpha virt. eigenvalues -- 49.98590 50.00661 50.01960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620114 0.077818 -0.097363 -0.152042 0.014732 -0.009260 2 C 0.077818 5.002287 -0.119825 0.181951 -0.031671 -0.009221 3 C -0.097363 -0.119825 6.772712 -0.843617 -0.114281 -0.078142 4 C -0.152042 0.181951 -0.843617 5.921195 0.302320 -0.141096 5 O 0.014732 -0.031671 -0.114281 0.302320 8.251184 0.139173 6 C -0.009260 -0.009221 -0.078142 -0.141096 0.139173 5.151722 7 C 0.002672 0.007769 -0.056523 0.075813 -0.059149 0.112881 8 H 0.000008 -0.000129 0.001532 0.004144 0.011121 -0.051015 9 H 0.000119 0.000057 0.003616 -0.007784 -0.000314 -0.029294 10 H -0.000083 0.000665 -0.003059 0.001522 -0.002307 -0.039101 11 H 0.000510 0.000317 0.010843 -0.013915 -0.038273 0.434084 12 H 0.000220 0.000836 0.000913 0.001645 -0.041003 0.426591 13 O -0.009337 -0.037333 0.087043 0.373627 -0.081199 -0.053496 14 H 0.008170 -0.027241 0.475406 -0.100503 0.005383 -0.005313 15 H -0.007230 -0.029786 0.399035 -0.032128 -0.005404 0.009028 16 O -0.069638 0.449249 -0.082982 -0.004436 0.011426 -0.004043 17 H 0.446470 -0.068939 0.002949 -0.001282 0.000077 0.000056 18 H 0.372471 -0.025557 -0.000158 0.011659 -0.000225 0.000341 19 H 0.377749 -0.017636 0.005608 -0.003178 -0.000125 -0.000218 7 8 9 10 11 12 1 C 0.002672 0.000008 0.000119 -0.000083 0.000510 0.000220 2 C 0.007769 -0.000129 0.000057 0.000665 0.000317 0.000836 3 C -0.056523 0.001532 0.003616 -0.003059 0.010843 0.000913 4 C 0.075813 0.004144 -0.007784 0.001522 -0.013915 0.001645 5 O -0.059149 0.011121 -0.000314 -0.002307 -0.038273 -0.041003 6 C 0.112881 -0.051015 -0.029294 -0.039101 0.434084 0.426591 7 C 5.236073 0.412548 0.408736 0.418240 -0.042448 -0.042057 8 H 0.412548 0.555270 -0.027790 -0.026519 -0.003482 -0.003183 9 H 0.408736 -0.027790 0.562033 -0.030654 0.006835 -0.007171 10 H 0.418240 -0.026519 -0.030654 0.551061 -0.006406 0.006965 11 H -0.042448 -0.003482 0.006835 -0.006406 0.553692 -0.040796 12 H -0.042057 -0.003183 -0.007171 0.006965 -0.040796 0.569368 13 O 0.007276 0.000414 -0.000069 -0.000288 0.002510 -0.001380 14 H -0.000077 -0.000001 0.000002 0.000004 0.000005 0.000086 15 H -0.002237 -0.000002 -0.000029 0.000032 -0.000034 0.000017 16 O 0.001388 -0.000001 0.000037 -0.000078 0.000406 -0.000102 17 H -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000044 0.000000 0.000000 0.000000 -0.000001 0.000000 19 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.009337 0.008170 -0.007230 -0.069638 0.446470 0.372471 2 C -0.037333 -0.027241 -0.029786 0.449249 -0.068939 -0.025557 3 C 0.087043 0.475406 0.399035 -0.082982 0.002949 -0.000158 4 C 0.373627 -0.100503 -0.032128 -0.004436 -0.001282 0.011659 5 O -0.081199 0.005383 -0.005404 0.011426 0.000077 -0.000225 6 C -0.053496 -0.005313 0.009028 -0.004043 0.000056 0.000341 7 C 0.007276 -0.000077 -0.002237 0.001388 -0.000024 0.000044 8 H 0.000414 -0.000001 -0.000002 -0.000001 0.000000 0.000000 9 H -0.000069 0.000002 -0.000029 0.000037 0.000000 0.000000 10 H -0.000288 0.000004 0.000032 -0.000078 0.000000 0.000000 11 H 0.002510 0.000005 -0.000034 0.000406 0.000000 -0.000001 12 H -0.001380 0.000086 0.000017 -0.000102 0.000000 0.000000 13 O 8.118464 -0.003934 0.004558 -0.002614 0.000047 0.000051 14 H -0.003934 0.532770 -0.036322 -0.000634 0.000120 -0.000139 15 H 0.004558 -0.036322 0.548030 -0.000700 -0.000127 0.001457 16 O -0.002614 -0.000634 -0.000700 8.101251 0.005483 0.003354 17 H 0.000047 0.000120 -0.000127 0.005483 0.511105 -0.023941 18 H 0.000051 -0.000139 0.001457 0.003354 -0.023941 0.558210 19 H -0.000013 0.000214 0.000345 0.000783 -0.021195 -0.030168 19 1 C 0.377749 2 C -0.017636 3 C 0.005608 4 C -0.003178 5 O -0.000125 6 C -0.000218 7 C -0.000040 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.000013 14 H 0.000214 15 H 0.000345 16 O 0.000783 17 H -0.021195 18 H -0.030168 19 H 0.541322 Mulliken charges: 1 1 C -0.576101 2 C 0.646388 3 C -0.363706 4 C 0.426104 5 O -0.361463 6 C 0.146322 7 C -0.480887 8 H 0.127084 9 H 0.121670 10 H 0.130007 11 H 0.136152 12 H 0.129051 13 O -0.404328 14 H 0.152006 15 H 0.151497 16 O -0.408149 17 H 0.149201 18 H 0.132603 19 H 0.146552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147746 2 C 0.646388 3 C -0.060204 4 C 0.426104 5 O -0.361463 6 C 0.411524 7 C -0.102126 13 O -0.404328 16 O -0.408149 APT charges: 1 1 C -0.120743 2 C 0.836187 3 C -0.208234 4 C 1.174793 5 O -0.901252 6 C 0.531629 7 C 0.040054 8 H -0.007556 9 H -0.006503 10 H -0.000261 11 H -0.028025 12 H -0.036555 13 O -0.726618 14 H 0.020623 15 H 0.029326 16 O -0.654884 17 H 0.012194 18 H 0.019640 19 H 0.026184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062724 2 C 0.836187 3 C -0.158286 4 C 1.174793 5 O -0.901252 6 C 0.467049 7 C 0.025734 13 O -0.726618 16 O -0.654884 Electronic spatial extent (au): = 1615.0071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6410 Y= -0.7326 Z= -3.0433 Tot= 3.1952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8378 YY= -60.1239 ZZ= -56.1837 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5440 YY= -7.7421 ZZ= -3.8019 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0263 YYY= -8.7550 ZZZ= -1.9873 XYY= 2.8341 XXY= 0.7990 XXZ= -1.9405 XZZ= -3.2288 YZZ= 1.6580 YYZ= -6.2399 XYZ= 4.7450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1508.9679 YYYY= -356.7261 ZZZZ= -177.7450 XXXY= -8.8614 XXXZ= -6.5515 YYYX= 1.2814 YYYZ= -10.4555 ZZZX= -3.4937 ZZZY= 4.7622 XXYY= -322.5551 XXZZ= -305.9385 YYZZ= -90.6579 XXYZ= 1.8532 YYXZ= 0.0599 ZZXY= 1.0292 N-N= 4.537260854637D+02 E-N=-1.984957336580D+03 KE= 4.587134847284D+02 Exact polarizability: 99.751 1.901 76.393 -4.207 -0.494 72.350 Approx polarizability: 113.691 3.136 113.589 -6.996 0.255 113.070 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 --- -3.4886 -0.0007 -0.0004 0.0009 5.8289 6.7741 Low frequencies --- 30.4082 41.9381 76.4580 Diagonal vibrational polarizability: 43.3526377 53.5692321 47.7901800 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.4021 41.9375 76.4218 Red. masses -- 2.9057 3.4758 3.1803 Frc consts -- 0.0016 0.0036 0.0109 IR Inten -- 1.7466 2.9430 2.6021 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 0.13 -0.01 0.02 0.10 -0.02 -0.01 0.03 2 6 0.03 -0.01 -0.01 -0.06 -0.05 -0.02 -0.03 -0.01 -0.01 3 6 -0.03 -0.12 -0.07 0.03 0.07 0.01 0.01 0.04 0.00 4 6 0.00 -0.07 -0.03 0.01 0.08 -0.03 0.00 0.04 -0.02 5 8 -0.05 -0.03 0.00 0.03 0.07 -0.04 0.07 -0.07 0.13 6 6 -0.03 0.04 0.03 0.03 0.04 -0.04 0.09 -0.12 0.19 7 6 -0.11 0.10 0.03 0.14 -0.13 0.18 0.00 0.05 -0.10 8 1 -0.10 0.16 0.06 0.14 -0.15 0.18 0.02 0.00 -0.04 9 1 -0.15 0.13 0.04 0.12 -0.33 0.18 -0.04 0.36 -0.10 10 1 -0.17 0.07 0.00 0.25 -0.02 0.33 -0.06 -0.06 -0.38 11 1 0.00 0.01 0.03 0.04 0.23 -0.04 0.12 -0.42 0.19 12 1 0.03 0.07 0.06 -0.08 -0.06 -0.19 0.16 -0.01 0.44 13 8 0.07 -0.06 -0.03 -0.01 0.08 -0.04 -0.06 0.13 -0.16 14 1 -0.06 -0.14 -0.22 0.08 0.06 0.11 0.04 0.04 0.04 15 1 -0.07 -0.26 0.00 0.05 0.15 -0.03 0.02 0.08 -0.02 16 8 0.02 -0.10 -0.06 -0.16 -0.18 -0.13 -0.07 -0.05 -0.05 17 1 0.11 0.16 0.03 -0.10 -0.12 -0.01 -0.08 -0.11 -0.04 18 1 0.27 0.47 0.07 0.11 0.25 0.05 0.03 0.12 0.00 19 1 -0.02 0.27 0.41 -0.01 -0.02 0.38 0.01 -0.05 0.19 4 5 6 A A A Frequencies -- 99.4149 109.3200 189.6359 Red. masses -- 2.7303 1.2475 2.7271 Frc consts -- 0.0159 0.0088 0.0578 IR Inten -- 1.4518 0.4518 4.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.10 0.02 0.05 0.02 -0.04 0.02 0.01 2 6 0.05 -0.04 0.01 0.01 -0.01 0.00 -0.05 0.00 -0.05 3 6 0.00 0.00 0.10 0.01 0.01 0.02 -0.07 -0.08 -0.11 4 6 -0.02 0.00 0.06 0.00 0.00 0.01 0.03 0.02 0.05 5 8 0.03 -0.07 0.15 0.01 -0.02 0.03 0.01 0.01 0.16 6 6 -0.08 0.07 -0.10 -0.01 0.02 -0.01 -0.05 0.01 0.01 7 6 -0.03 0.01 -0.03 -0.01 0.01 0.00 0.10 -0.07 -0.11 8 1 -0.13 0.15 -0.26 -0.02 0.04 -0.04 -0.06 -0.04 -0.47 9 1 0.20 -0.21 -0.06 0.03 -0.02 0.00 0.50 -0.20 -0.16 10 1 -0.14 0.06 0.26 -0.03 0.02 0.05 0.03 -0.02 0.16 11 1 -0.27 0.27 -0.08 -0.04 0.04 0.00 -0.21 0.04 0.03 12 1 0.00 0.03 -0.35 0.01 0.01 -0.04 -0.06 -0.02 -0.09 13 8 -0.10 0.08 -0.08 -0.02 0.02 -0.02 0.15 0.04 0.06 14 1 -0.01 0.02 0.14 0.00 0.02 0.05 -0.06 -0.13 -0.32 15 1 0.00 0.06 0.07 0.01 0.03 0.01 -0.22 -0.24 -0.01 16 8 0.13 -0.09 0.02 -0.01 -0.09 -0.05 -0.08 0.06 -0.03 17 1 0.02 -0.16 -0.32 0.19 0.42 0.35 -0.04 0.05 0.06 18 1 -0.01 0.31 -0.17 -0.04 -0.50 0.15 0.01 -0.01 0.02 19 1 0.06 -0.04 0.15 -0.13 0.19 -0.54 -0.07 0.04 0.01 7 8 9 A A A Frequencies -- 193.1218 267.7371 315.5483 Red. masses -- 2.9796 1.4356 3.3629 Frc consts -- 0.0655 0.0606 0.1973 IR Inten -- 3.8397 0.5579 2.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.01 0.01 0.20 -0.16 0.12 2 6 0.01 -0.07 0.06 0.00 0.01 -0.03 0.12 0.04 -0.10 3 6 -0.05 -0.12 0.05 0.00 0.01 -0.02 0.02 0.06 -0.03 4 6 -0.03 0.07 0.00 0.01 -0.02 0.04 -0.04 0.03 0.03 5 8 -0.10 0.15 -0.04 0.04 -0.06 0.10 -0.11 0.07 0.03 6 6 -0.07 0.00 0.03 -0.04 0.05 -0.08 -0.15 -0.04 0.04 7 6 0.07 -0.08 -0.06 0.00 0.00 -0.01 -0.10 -0.08 -0.01 8 1 0.16 -0.43 0.18 0.18 -0.30 0.43 -0.14 -0.09 -0.08 9 1 -0.16 0.15 -0.04 -0.46 0.20 0.04 -0.03 -0.09 -0.02 10 1 0.37 -0.05 -0.39 0.32 0.03 -0.40 -0.11 -0.07 0.03 11 1 -0.02 -0.11 0.03 -0.16 0.19 -0.06 -0.14 -0.10 0.05 12 1 -0.20 -0.02 0.15 0.02 0.02 -0.25 -0.21 -0.06 0.09 13 8 0.04 0.12 -0.05 0.01 -0.01 0.01 -0.01 0.06 0.00 14 1 0.01 -0.18 -0.11 -0.03 0.02 -0.03 -0.05 0.11 0.00 15 1 -0.12 -0.24 0.12 -0.03 0.01 -0.02 0.01 0.12 -0.06 16 8 0.12 -0.10 0.09 -0.03 0.03 -0.03 0.08 0.04 -0.12 17 1 0.10 0.07 -0.09 -0.02 -0.01 0.04 -0.09 -0.19 0.31 18 1 -0.07 0.03 -0.05 0.04 -0.02 0.02 0.40 -0.27 0.16 19 1 -0.07 0.07 -0.09 0.02 -0.02 0.02 0.35 -0.25 0.17 10 11 12 A A A Frequencies -- 370.9580 417.2380 474.9953 Red. masses -- 3.6294 2.1056 2.5862 Frc consts -- 0.2943 0.2160 0.3438 IR Inten -- 6.9875 0.8722 1.7771 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.01 -0.02 0.01 0.01 -0.01 -0.04 2 6 0.03 0.00 -0.04 0.02 0.05 0.02 0.10 0.23 0.17 3 6 -0.07 -0.07 -0.05 -0.05 -0.05 -0.03 0.05 0.03 0.05 4 6 -0.07 -0.03 0.01 0.02 0.11 0.06 0.00 -0.06 -0.02 5 8 -0.03 -0.01 -0.01 0.11 0.02 -0.03 -0.05 -0.02 0.00 6 6 0.07 0.15 0.08 0.09 -0.08 -0.09 -0.04 0.03 0.04 7 6 0.23 0.12 -0.01 -0.08 -0.02 0.02 0.01 0.00 0.00 8 1 0.16 -0.10 -0.14 -0.01 0.21 0.14 -0.01 -0.09 -0.06 9 1 0.39 0.18 -0.03 -0.24 -0.08 0.04 0.08 0.02 -0.01 10 1 0.38 0.18 -0.04 -0.24 -0.09 0.05 0.08 0.03 -0.02 11 1 0.12 0.15 0.07 0.07 -0.07 -0.09 -0.03 0.02 0.03 12 1 0.09 0.16 0.09 0.08 -0.08 -0.08 -0.04 0.03 0.04 13 8 -0.26 -0.09 0.03 -0.08 0.08 0.07 0.04 -0.04 -0.04 14 1 -0.09 -0.10 -0.29 -0.01 -0.17 -0.53 -0.14 0.07 -0.29 15 1 -0.22 -0.22 0.05 -0.33 -0.43 0.21 0.13 -0.35 0.23 16 8 0.05 0.00 -0.03 0.01 -0.03 -0.03 -0.09 -0.07 -0.07 17 1 -0.06 -0.06 0.14 -0.05 -0.06 0.01 -0.07 -0.21 -0.24 18 1 0.16 -0.11 0.06 -0.03 -0.05 0.01 -0.43 -0.03 -0.06 19 1 0.10 -0.09 0.07 0.09 -0.07 -0.02 0.38 -0.20 -0.22 13 14 15 A A A Frequencies -- 543.4562 628.0335 742.2746 Red. masses -- 4.9671 4.8532 4.7480 Frc consts -- 0.8643 1.1278 1.5413 IR Inten -- 21.1875 6.4549 0.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 0.14 -0.07 0.01 0.03 0.28 -0.03 -0.06 2 6 -0.11 0.15 0.02 -0.04 0.10 -0.11 0.00 -0.04 0.09 3 6 -0.13 0.15 -0.13 -0.18 -0.06 0.23 -0.27 0.04 0.00 4 6 -0.07 0.07 -0.17 0.00 -0.21 0.27 -0.22 0.10 -0.13 5 8 0.02 -0.07 0.03 -0.03 -0.04 -0.13 -0.04 -0.12 0.00 6 6 0.02 0.00 -0.01 0.10 -0.02 -0.06 0.10 -0.05 -0.06 7 6 0.02 0.01 0.00 0.06 0.04 0.01 0.07 0.05 0.01 8 1 0.02 0.01 0.01 0.08 0.11 0.04 0.09 0.15 0.05 9 1 0.01 0.02 0.00 0.02 0.00 0.02 0.03 0.08 0.01 10 1 0.02 0.01 -0.02 0.03 0.04 0.04 0.00 0.01 -0.01 11 1 -0.02 0.06 -0.01 0.21 -0.09 -0.07 0.08 0.05 -0.05 12 1 0.07 0.00 -0.09 0.10 0.02 0.05 0.13 -0.05 -0.13 13 8 0.10 -0.03 0.03 0.12 0.09 -0.12 0.12 0.06 0.06 14 1 -0.12 0.16 -0.06 -0.41 0.07 0.26 -0.32 0.11 0.24 15 1 0.04 0.08 -0.11 -0.30 0.08 0.18 -0.13 0.22 -0.11 16 8 0.28 -0.15 0.03 0.04 0.05 -0.09 -0.09 -0.03 0.08 17 1 -0.59 -0.12 0.32 -0.34 -0.02 0.21 0.36 -0.08 -0.18 18 1 -0.11 -0.18 0.18 0.11 -0.10 0.06 0.13 -0.03 -0.07 19 1 0.06 -0.18 0.14 0.06 -0.08 0.09 0.35 -0.06 -0.13 16 17 18 A A A Frequencies -- 813.6510 831.9062 855.0378 Red. masses -- 1.1049 1.9869 3.0595 Frc consts -- 0.4310 0.8102 1.3179 IR Inten -- 1.3682 6.2335 10.9200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.03 -0.02 0.04 -0.06 2 6 0.00 0.00 -0.01 0.01 0.04 0.02 -0.04 0.05 -0.07 3 6 0.01 -0.01 0.02 -0.03 -0.14 -0.08 0.06 -0.18 0.23 4 6 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.09 0.13 -0.19 5 8 -0.01 0.01 -0.02 -0.02 0.13 0.09 0.01 -0.03 0.04 6 6 0.02 -0.04 0.06 0.07 -0.04 -0.05 0.01 0.00 -0.01 7 6 0.01 -0.02 0.03 0.05 0.00 -0.02 0.01 0.01 -0.01 8 1 -0.06 0.09 -0.15 0.14 0.32 0.14 0.03 0.02 0.04 9 1 0.14 0.45 0.01 -0.17 -0.03 0.01 -0.04 -0.08 0.00 10 1 -0.25 -0.25 -0.30 -0.19 -0.10 0.02 0.04 0.05 0.06 11 1 0.02 0.51 0.04 -0.05 -0.04 -0.03 -0.03 -0.08 0.00 12 1 -0.17 -0.26 -0.40 -0.07 -0.09 -0.04 0.06 0.03 0.03 13 8 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.02 -0.02 0.06 14 1 0.02 -0.02 0.00 -0.01 -0.05 0.43 0.28 -0.30 0.23 15 1 0.01 -0.03 0.03 0.18 0.28 -0.32 0.38 -0.24 0.22 16 8 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.06 -0.08 17 1 -0.02 0.01 0.02 -0.13 -0.13 -0.08 -0.38 0.03 0.21 18 1 0.03 0.00 0.00 -0.32 -0.05 0.04 0.30 -0.14 0.00 19 1 -0.01 0.00 0.01 0.33 -0.12 -0.14 0.13 -0.06 0.08 19 20 21 A A A Frequencies -- 889.7070 942.3495 993.3081 Red. masses -- 1.9464 3.7780 2.4076 Frc consts -- 0.9078 1.9767 1.3996 IR Inten -- 7.1191 14.2515 9.5723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.04 0.12 0.04 -0.12 -0.06 -0.08 0.11 2 6 0.01 -0.01 0.01 -0.15 0.03 0.02 0.14 -0.02 -0.01 3 6 0.01 0.11 0.06 -0.14 0.05 0.06 -0.10 -0.05 0.09 4 6 -0.02 -0.04 -0.05 0.13 -0.05 -0.05 -0.03 0.03 -0.10 5 8 -0.08 0.09 0.09 0.16 0.15 0.03 0.06 0.06 0.04 6 6 0.06 -0.04 -0.05 0.00 0.10 0.06 0.08 0.07 0.02 7 6 0.09 0.02 -0.03 -0.11 -0.10 -0.02 -0.09 -0.08 -0.02 8 1 0.21 0.41 0.19 -0.16 -0.26 -0.11 -0.14 -0.25 -0.10 9 1 -0.20 -0.06 0.01 -0.03 -0.10 -0.03 0.01 -0.09 -0.03 10 1 -0.18 -0.08 0.06 -0.04 -0.08 -0.06 0.00 -0.05 -0.06 11 1 -0.11 -0.10 -0.03 0.05 0.12 0.05 0.15 0.12 0.01 12 1 -0.10 -0.10 -0.01 0.05 0.12 0.06 0.17 0.11 0.02 13 8 0.01 -0.08 -0.05 -0.02 -0.13 -0.08 0.01 -0.05 -0.01 14 1 -0.18 0.14 -0.28 -0.13 0.04 0.03 -0.34 0.10 0.12 15 1 0.03 -0.23 0.23 -0.23 0.00 0.10 -0.12 0.08 0.03 16 8 0.00 0.00 0.01 -0.03 -0.04 0.08 0.02 0.05 -0.08 17 1 0.14 0.13 0.08 -0.26 0.01 0.16 0.38 0.00 -0.16 18 1 0.31 0.07 -0.05 0.49 -0.20 -0.04 -0.37 0.22 0.02 19 1 -0.36 0.12 0.15 0.36 -0.12 0.06 -0.39 0.13 -0.04 22 23 24 A A A Frequencies -- 1035.7502 1059.1587 1136.1367 Red. masses -- 2.0063 2.8557 2.1722 Frc consts -- 1.2681 1.8875 1.6520 IR Inten -- 8.6850 82.3585 12.2101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 -0.02 -0.09 -0.04 0.00 -0.01 0.00 2 6 0.00 0.09 0.07 0.04 0.11 0.07 -0.01 0.02 0.00 3 6 0.04 -0.06 -0.10 -0.08 -0.10 -0.04 0.00 -0.01 -0.01 4 6 -0.05 -0.03 0.07 0.01 0.00 0.00 -0.03 -0.01 0.02 5 8 -0.06 0.01 0.02 0.19 0.02 -0.06 0.01 -0.08 -0.06 6 6 0.14 0.04 -0.03 -0.21 -0.07 0.04 -0.02 0.18 0.13 7 6 -0.08 -0.05 0.00 0.07 0.08 0.03 0.07 -0.14 -0.12 8 1 -0.14 -0.25 -0.12 0.10 0.18 0.08 0.22 0.40 0.17 9 1 0.07 -0.05 -0.02 0.01 0.12 0.04 -0.47 -0.22 -0.05 10 1 0.04 -0.02 -0.08 0.02 0.08 0.08 -0.43 -0.31 0.06 11 1 0.23 0.12 -0.04 -0.21 -0.15 0.03 0.02 0.17 0.13 12 1 0.23 0.10 0.00 -0.25 -0.11 -0.01 -0.01 0.19 0.11 13 8 -0.01 0.06 0.03 -0.01 0.01 0.01 0.00 0.04 0.02 14 1 -0.12 0.08 0.11 -0.33 0.10 0.26 0.06 -0.03 0.02 15 1 0.52 -0.08 -0.15 0.28 0.04 -0.15 0.05 -0.01 -0.02 16 8 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 0.00 0.15 0.16 0.19 0.14 0.08 0.04 0.01 -0.01 18 1 0.43 0.02 -0.07 0.29 0.11 -0.07 0.01 0.02 -0.01 19 1 -0.25 0.06 0.18 -0.37 0.10 0.15 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1168.9189 1178.5106 1187.1433 Red. masses -- 2.1115 1.5471 1.7217 Frc consts -- 1.6999 1.2660 1.4296 IR Inten -- 170.5747 3.2918 58.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.09 0.00 -0.01 0.00 0.02 -0.09 0.00 2 6 0.23 -0.05 0.09 0.00 0.01 0.00 -0.07 0.15 0.05 3 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 4 6 0.08 0.06 -0.04 0.01 0.00 0.01 0.10 0.04 -0.01 5 8 -0.04 -0.04 0.00 -0.02 0.03 -0.04 -0.07 -0.04 0.01 6 6 0.01 0.01 0.01 0.06 -0.09 0.14 0.02 0.01 -0.02 7 6 0.01 0.00 -0.01 -0.04 0.06 -0.10 0.00 0.00 0.01 8 1 0.02 0.03 0.02 0.08 -0.13 0.20 -0.01 0.01 -0.01 9 1 -0.03 -0.02 0.00 -0.12 -0.39 -0.07 0.02 0.02 0.00 10 1 -0.02 -0.01 0.01 0.18 0.27 0.24 0.00 -0.02 -0.03 11 1 -0.06 0.00 0.02 -0.38 0.31 0.19 -0.03 -0.04 -0.01 12 1 -0.05 -0.01 0.01 0.29 -0.16 -0.41 -0.07 -0.01 0.04 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 14 1 -0.17 0.08 0.03 0.04 -0.02 0.02 0.54 -0.31 0.19 15 1 -0.53 0.34 -0.13 -0.02 0.01 0.00 -0.50 0.26 -0.06 16 8 -0.05 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.03 17 1 -0.49 0.09 0.30 0.02 0.01 0.00 0.32 0.09 -0.02 18 1 0.19 -0.13 -0.02 0.01 0.01 0.00 0.12 0.15 -0.05 19 1 -0.02 -0.03 0.23 -0.02 0.00 0.00 -0.19 0.05 0.01 28 29 30 A A A Frequencies -- 1293.5214 1298.3918 1328.8665 Red. masses -- 2.2414 1.1372 1.7841 Frc consts -- 2.2096 1.1295 1.8563 IR Inten -- 227.8352 17.7211 134.0117 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.08 -0.01 -0.03 0.01 0.00 0.00 -0.10 0.06 -0.03 3 6 -0.02 -0.05 0.02 0.01 0.01 0.00 0.19 -0.09 0.04 4 6 0.25 0.11 -0.03 -0.05 -0.02 0.00 -0.08 0.00 -0.03 5 8 -0.09 -0.08 -0.01 0.03 -0.01 0.03 0.01 0.01 0.01 6 6 0.05 0.02 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 7 6 -0.01 0.02 -0.02 -0.03 0.04 -0.06 0.01 -0.01 0.00 8 1 0.01 -0.03 0.03 0.03 -0.06 0.08 0.01 0.02 0.00 9 1 -0.02 -0.10 -0.02 -0.07 -0.21 -0.05 -0.01 0.02 0.00 10 1 0.03 0.05 0.02 0.10 0.16 0.13 -0.01 -0.01 0.01 11 1 -0.02 0.01 0.02 0.64 0.25 -0.09 0.07 0.03 -0.01 12 1 -0.42 -0.16 0.07 -0.56 -0.24 0.08 0.16 0.06 -0.03 13 8 -0.04 0.02 0.03 0.01 0.00 0.00 0.01 0.01 0.01 14 1 -0.65 0.32 0.09 0.09 -0.04 -0.03 -0.53 0.26 -0.29 15 1 0.28 -0.15 0.04 -0.07 0.04 -0.01 -0.46 0.42 -0.15 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 17 1 0.08 -0.06 -0.10 -0.01 0.01 0.01 0.12 0.01 -0.06 18 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.12 0.06 -0.01 19 1 0.05 0.00 -0.09 0.00 0.00 0.01 0.08 -0.03 -0.10 31 32 33 A A A Frequencies -- 1389.2520 1400.3727 1425.6548 Red. masses -- 1.2999 1.3021 1.3453 Frc consts -- 1.4782 1.5044 1.6110 IR Inten -- 38.5478 5.6899 11.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.01 -0.01 -0.04 -0.01 0.01 5 8 0.00 0.00 0.00 -0.03 0.01 0.02 0.02 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.09 -0.06 -0.01 0.07 0.06 0.01 7 6 0.00 0.00 0.00 -0.02 -0.07 -0.04 -0.10 -0.09 -0.02 8 1 0.00 0.01 0.00 0.12 0.35 0.18 0.08 0.43 0.25 9 1 0.00 0.01 0.00 0.12 0.29 -0.05 0.36 0.28 -0.07 10 1 0.00 0.00 0.01 0.22 0.13 0.19 0.42 0.19 0.06 11 1 0.02 0.01 0.00 0.46 0.28 -0.08 -0.29 -0.16 0.07 12 1 0.02 0.01 0.00 0.48 0.20 0.02 -0.31 -0.11 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 14 1 -0.04 0.01 -0.04 -0.03 0.03 0.12 0.02 -0.05 -0.15 15 1 -0.01 0.05 -0.02 0.00 -0.10 0.05 0.06 0.12 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.40 -0.14 0.23 0.01 0.00 -0.01 0.01 0.01 0.00 18 1 -0.58 -0.10 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.48 0.29 0.26 0.01 0.00 -0.01 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1448.2513 1466.1910 1477.8734 Red. masses -- 1.1528 1.0597 1.0510 Frc consts -- 1.4245 1.3422 1.3525 IR Inten -- 17.7856 23.9063 12.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.03 -0.04 0.00 -0.05 -0.03 2 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.02 3 6 0.07 0.01 -0.07 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.04 0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.05 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.07 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 12 1 -0.09 -0.04 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.20 0.62 -0.04 0.06 0.14 -0.03 0.00 -0.06 15 1 -0.40 -0.47 0.26 -0.10 -0.10 0.06 0.07 0.01 -0.01 16 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 -0.11 -0.01 0.09 0.38 0.19 -0.14 0.12 0.47 0.52 18 1 0.00 0.16 -0.04 -0.20 -0.51 0.11 -0.33 0.43 -0.15 19 1 -0.01 0.02 -0.14 0.12 -0.14 0.64 0.32 -0.22 0.11 37 38 39 A A A Frequencies -- 1487.5725 1499.0774 1516.7969 Red. masses -- 1.0383 1.0492 1.0833 Frc consts -- 1.3538 1.3891 1.4684 IR Inten -- 7.3384 1.9683 7.6385 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 6 6 -0.01 0.01 -0.02 0.01 0.03 0.02 0.04 -0.05 -0.05 7 6 -0.02 0.03 -0.04 0.02 -0.03 -0.03 0.01 -0.01 -0.02 8 1 0.23 -0.35 0.56 -0.05 -0.26 -0.10 -0.03 -0.16 -0.08 9 1 0.50 0.06 -0.08 -0.27 0.48 0.01 -0.17 0.30 0.01 10 1 -0.45 -0.15 0.12 -0.10 0.11 0.55 -0.04 0.08 0.34 11 1 -0.01 -0.02 -0.02 0.12 -0.36 0.00 -0.35 0.49 0.01 12 1 0.01 0.04 0.04 -0.02 -0.12 -0.35 -0.11 0.11 0.58 13 8 0.00 0.00 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 -0.01 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1776.7235 1797.8296 3029.6358 Red. masses -- 10.7982 10.8881 1.0378 Frc consts -- 20.0835 20.7348 5.6124 IR Inten -- 247.7350 204.5401 1.7929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.01 0.01 -0.03 0.04 0.01 -0.02 2 6 0.20 0.21 -0.41 -0.20 -0.25 0.45 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.06 -0.03 -0.04 0.00 0.00 0.01 4 6 -0.11 0.46 0.30 -0.14 0.38 0.31 0.00 0.00 0.00 5 8 0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.02 0.03 0.02 0.02 0.04 0.02 0.00 0.00 0.00 9 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 10 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.09 0.03 0.01 0.09 0.02 0.01 0.00 0.00 0.00 12 1 0.08 0.06 -0.02 0.06 0.05 -0.03 0.00 0.00 0.00 13 8 0.07 -0.29 -0.20 0.07 -0.25 -0.19 0.00 0.00 0.00 14 1 -0.02 0.06 0.20 -0.22 0.13 -0.08 0.05 0.08 -0.01 15 1 0.17 -0.18 0.04 0.07 0.08 -0.08 -0.02 -0.06 -0.11 16 8 -0.12 -0.15 0.27 0.13 0.16 -0.30 0.00 0.00 0.00 17 1 0.13 0.03 -0.08 -0.17 -0.02 0.11 -0.17 0.27 -0.22 18 1 -0.13 -0.08 0.03 0.14 0.08 -0.03 -0.01 0.15 0.57 19 1 -0.05 0.01 0.12 0.07 -0.02 -0.12 -0.33 -0.60 -0.08 43 44 45 A A A Frequencies -- 3036.6947 3050.0473 3056.2808 Red. masses -- 1.0349 1.0606 1.0583 Frc consts -- 5.6230 5.8129 5.8245 IR Inten -- 17.0297 5.7578 13.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.07 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 8 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 0.01 -0.06 -0.03 7 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.54 -0.05 -0.26 0.00 0.00 0.00 0.11 -0.01 -0.06 9 1 0.06 0.00 0.58 0.00 0.00 0.01 -0.01 0.00 -0.04 10 1 -0.23 0.47 -0.16 0.00 0.01 0.00 0.03 -0.06 0.02 11 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.09 -0.01 0.63 12 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.30 0.66 -0.23 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.25 -0.44 0.07 -0.01 -0.02 0.00 15 1 0.00 0.00 -0.01 0.11 0.39 0.74 0.00 0.01 0.02 16 8 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 -0.03 0.05 -0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.07 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.06 -0.11 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3083.8842 3089.3277 3098.8385 Red. masses -- 1.0982 1.1060 1.1005 Frc consts -- 6.1538 6.2193 6.2263 IR Inten -- 5.2722 0.5712 3.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 0.00 0.00 0.00 -0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 0.02 -0.04 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.13 0.02 0.05 0.03 0.00 -0.02 9 1 0.00 0.00 0.00 0.05 0.01 0.49 0.00 0.00 -0.02 10 1 0.00 0.00 0.00 0.17 -0.34 0.11 0.01 -0.02 0.01 11 1 0.00 0.00 0.00 -0.08 -0.02 -0.57 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.19 0.43 -0.14 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.19 -0.04 0.00 0.00 0.00 0.40 0.71 -0.14 15 1 0.01 0.04 0.09 0.00 0.00 0.00 0.06 0.22 0.45 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.05 0.06 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.03 -0.16 -0.69 0.00 0.00 0.00 -0.01 0.04 0.16 19 1 -0.32 -0.56 -0.06 0.00 0.00 0.00 0.08 0.15 0.01 49 50 51 A A A Frequencies -- 3101.4193 3115.1374 3139.5990 Red. masses -- 1.1004 1.1064 1.1020 Frc consts -- 6.2360 6.3258 6.4000 IR Inten -- 23.7100 33.3932 7.1108 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 0.02 -0.06 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.02 -0.03 0.05 0.00 0.00 0.00 7 6 -0.07 0.03 0.05 0.03 -0.04 0.05 0.00 0.00 0.00 8 1 0.70 -0.05 -0.32 -0.04 0.00 0.03 0.00 0.00 0.00 9 1 -0.06 0.00 -0.38 -0.05 -0.01 -0.50 0.00 0.00 0.00 10 1 0.17 -0.38 0.14 -0.25 0.51 -0.16 0.00 0.00 0.00 11 1 -0.03 0.00 -0.22 -0.07 -0.01 -0.46 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 -0.16 0.37 -0.12 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 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 -0.41 0.64 -0.51 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.09 -0.30 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 0.19 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 130.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.508062 2178.469654 2405.397406 X 0.999766 0.016977 -0.013433 Y -0.016929 0.999850 0.003738 Z 0.013495 -0.003510 0.999903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15453 0.03976 0.03601 Rotational constants (GHZ): 3.21983 0.82844 0.75029 Zero-point vibrational energy 406726.2 (Joules/Mol) 97.20990 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.74 60.34 109.95 143.04 157.29 (Kelvin) 272.84 277.86 385.21 454.00 533.73 600.31 683.41 781.91 903.60 1067.97 1170.66 1196.93 1230.21 1280.09 1355.83 1429.15 1490.21 1523.89 1634.65 1681.81 1695.61 1708.03 1861.09 1868.09 1911.94 1998.82 2014.82 2051.20 2083.71 2109.52 2126.33 2140.28 2156.84 2182.33 2556.31 2586.67 4358.96 4369.12 4388.33 4397.30 4437.02 4444.85 4458.53 4462.25 4481.98 4517.18 Zero-point correction= 0.154914 (Hartree/Particle) Thermal correction to Energy= 0.165606 Thermal correction to Enthalpy= 0.166550 Thermal correction to Gibbs Free Energy= 0.116936 Sum of electronic and zero-point Energies= -460.341881 Sum of electronic and thermal Energies= -460.331188 Sum of electronic and thermal Enthalpies= -460.330244 Sum of electronic and thermal Free Energies= -460.379859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.920 35.992 104.423 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 29.464 Vibrational 102.142 30.030 34.457 Vibration 1 0.594 1.984 5.803 Vibration 2 0.595 1.980 5.165 Vibration 3 0.599 1.965 3.981 Vibration 4 0.604 1.950 3.466 Vibration 5 0.606 1.942 3.281 Vibration 6 0.633 1.854 2.231 Vibration 7 0.635 1.849 2.198 Vibration 8 0.673 1.732 1.611 Vibration 9 0.703 1.644 1.333 Vibration 10 0.743 1.532 1.076 Vibration 11 0.780 1.433 0.901 Vibration 12 0.832 1.306 0.724 Vibration 13 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.163442D-53 -53.786637 -123.848308 Total V=0 0.294190D+18 17.468627 40.223001 Vib (Bot) 0.456952D-67 -67.340129 -155.056377 Vib (Bot) 1 0.681003D+01 0.833149 1.918397 Vib (Bot) 2 0.493286D+01 0.693099 1.595919 Vib (Bot) 3 0.269629D+01 0.430766 0.991877 Vib (Bot) 4 0.206459D+01 0.314834 0.724932 Vib (Bot) 5 0.187378D+01 0.272718 0.627956 Vib (Bot) 6 0.105553D+01 0.023472 0.054045 Vib (Bot) 7 0.103516D+01 0.015006 0.034553 Vib (Bot) 8 0.722663D+00 -0.141064 -0.324812 Vib (Bot) 9 0.597310D+00 -0.223800 -0.515319 Vib (Bot) 10 0.490460D+00 -0.309397 -0.712412 Vib (Bot) 11 0.421724D+00 -0.374972 -0.863404 Vib (Bot) 12 0.353609D+00 -0.451476 -1.039563 Vib (Bot) 13 0.290578D+00 -0.536737 -1.235882 Vib (V=0) 0.822498D+04 3.915135 9.014932 Vib (V=0) 1 0.732836D+01 0.865007 1.991752 Vib (V=0) 2 0.545813D+01 0.737044 1.697107 Vib (V=0) 3 0.324226D+01 0.510848 1.176270 Vib (V=0) 4 0.262427D+01 0.419009 0.964804 Vib (V=0) 5 0.243934D+01 0.387272 0.891728 Vib (V=0) 6 0.166797D+01 0.222188 0.511606 Vib (V=0) 7 0.164959D+01 0.217375 0.500525 Vib (V=0) 8 0.137877D+01 0.139493 0.321194 Vib (V=0) 9 0.127896D+01 0.106857 0.246047 Vib (V=0) 10 0.120039D+01 0.079324 0.182649 Vib (V=0) 11 0.115410D+01 0.062245 0.143324 Vib (V=0) 12 0.111240D+01 0.046263 0.106524 Vib (V=0) 13 0.107830D+01 0.032741 0.075390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583023D+08 7.765686 17.881152 Rotational 0.613489D+06 5.787807 13.326917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003892 0.000006305 0.000001427 2 6 -0.000002713 0.000000341 -0.000004351 3 6 0.000002331 0.000005517 -0.000004940 4 6 0.000004701 0.000005714 0.000000101 5 8 0.000004046 0.000000439 -0.000007955 6 6 -0.000012355 -0.000005399 0.000014486 7 6 -0.000002500 0.000000986 0.000002513 8 1 -0.000003948 -0.000005694 0.000002257 9 1 -0.000007042 0.000001109 0.000001838 10 1 -0.000007556 -0.000007251 0.000003445 11 1 0.000006353 -0.000006679 -0.000001047 12 1 0.000005349 0.000001170 -0.000003588 13 8 0.000008070 -0.000003192 -0.000003215 14 1 0.000006614 0.000004430 -0.000001271 15 1 -0.000000829 0.000005776 -0.000001811 16 8 0.000000827 -0.000005825 0.000001939 17 1 -0.000000886 -0.000002734 0.000001416 18 1 -0.000002182 0.000004256 0.000000901 19 1 0.000005613 0.000000731 -0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014486 RMS 0.000004845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009911 RMS 0.000001915 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 --- 0.00038 0.00117 0.00241 0.00266 0.00386 Eigenvalues --- 0.02102 0.02838 0.04106 0.04345 0.04486 Eigenvalues --- 0.04635 0.04659 0.04757 0.05343 0.05566 Eigenvalues --- 0.06092 0.07904 0.09411 0.10641 0.11965 Eigenvalues --- 0.12064 0.12441 0.12690 0.13350 0.13429 Eigenvalues --- 0.15868 0.16551 0.19043 0.19950 0.20965 Eigenvalues --- 0.23005 0.23774 0.24741 0.28274 0.29599 Eigenvalues --- 0.29993 0.32149 0.33133 0.33147 0.33371 Eigenvalues --- 0.33495 0.33539 0.33673 0.33905 0.34158 Eigenvalues --- 0.34427 0.34796 0.35613 0.44228 0.84959 Eigenvalues --- 0.86098 Angle between quadratic step and forces= 77.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85850 0.00000 0.00000 -0.00001 -0.00001 2.85848 R2 2.05636 0.00000 0.00000 -0.00001 -0.00001 2.05635 R3 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R4 2.06778 0.00000 0.00000 0.00001 0.00001 2.06779 R5 2.89424 0.00000 0.00000 0.00001 0.00001 2.89425 R6 2.27999 0.00000 0.00000 0.00000 0.00000 2.27999 R7 2.85620 0.00000 0.00000 0.00001 0.00001 2.85621 R8 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R9 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R10 2.53609 0.00000 0.00000 -0.00001 -0.00001 2.53608 R11 2.27711 0.00000 0.00000 0.00001 0.00001 2.27711 R12 2.74049 0.00001 0.00000 0.00005 0.00005 2.74054 R13 2.85802 0.00000 0.00000 0.00000 0.00000 2.85802 R14 2.06116 0.00000 0.00000 -0.00002 -0.00002 2.06114 R15 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R16 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R17 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R18 2.06214 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.91688 0.00000 0.00000 0.00002 0.00002 1.91690 A2 1.93736 0.00000 0.00000 -0.00003 -0.00003 1.93733 A3 1.90981 0.00000 0.00000 0.00001 0.00001 1.90982 A4 1.92223 0.00000 0.00000 0.00001 0.00001 1.92224 A5 1.90774 0.00000 0.00000 0.00002 0.00002 1.90776 A6 1.86905 0.00000 0.00000 -0.00002 -0.00002 1.86902 A7 2.01616 0.00000 0.00000 -0.00001 -0.00001 2.01615 A8 2.13609 0.00000 0.00000 0.00002 0.00002 2.13611 A9 2.13093 0.00000 0.00000 0.00000 0.00000 2.13093 A10 1.96178 0.00000 0.00000 0.00000 0.00000 1.96179 A11 1.90469 0.00000 0.00000 0.00000 0.00000 1.90470 A12 1.88154 0.00000 0.00000 0.00002 0.00002 1.88156 A13 1.89899 0.00000 0.00000 -0.00005 -0.00005 1.89895 A14 1.93128 0.00000 0.00000 0.00002 0.00002 1.93131 A15 1.88387 0.00000 0.00000 0.00000 0.00000 1.88387 A16 1.94354 0.00001 0.00000 0.00003 0.00003 1.94358 A17 2.16632 0.00000 0.00000 -0.00003 -0.00003 2.16628 A18 2.17332 0.00000 0.00000 0.00000 0.00000 2.17332 A19 2.02584 0.00000 0.00000 -0.00002 -0.00002 2.02582 A20 1.87869 0.00000 0.00000 -0.00002 -0.00002 1.87867 A21 1.88781 0.00000 0.00000 0.00000 0.00000 1.88780 A22 1.89290 0.00000 0.00000 -0.00004 -0.00004 1.89286 A23 1.95824 0.00000 0.00000 0.00004 0.00004 1.95829 A24 1.95887 0.00000 0.00000 -0.00001 -0.00001 1.95887 A25 1.88520 0.00000 0.00000 0.00002 0.00002 1.88522 A26 1.91256 0.00000 0.00000 0.00000 0.00000 1.91256 A27 1.93947 0.00000 0.00000 -0.00001 -0.00001 1.93946 A28 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93668 A29 1.88918 0.00000 0.00000 0.00001 0.00001 1.88918 A30 1.89035 0.00000 0.00000 0.00001 0.00001 1.89036 A31 1.89428 0.00000 0.00000 0.00001 0.00001 1.89429 D1 -2.99950 0.00000 0.00000 -0.00026 -0.00026 -2.99976 D2 0.14477 0.00000 0.00000 -0.00026 -0.00026 0.14451 D3 -0.86961 0.00000 0.00000 -0.00026 -0.00026 -0.86987 D4 2.27467 0.00000 0.00000 -0.00026 -0.00026 2.27441 D5 1.18950 0.00000 0.00000 -0.00030 -0.00030 1.18920 D6 -1.94941 0.00000 0.00000 -0.00031 -0.00031 -1.94971 D7 -2.97823 0.00000 0.00000 -0.00001 -0.00001 -2.97824 D8 -0.86990 0.00000 0.00000 -0.00006 -0.00006 -0.86997 D9 1.17191 0.00000 0.00000 -0.00006 -0.00006 1.17185 D10 0.16069 0.00000 0.00000 -0.00001 -0.00001 0.16068 D11 2.26902 0.00000 0.00000 -0.00006 -0.00006 2.26895 D12 -1.97236 0.00000 0.00000 -0.00005 -0.00005 -1.97241 D13 -1.52010 0.00000 0.00000 -0.00003 -0.00003 -1.52013 D14 1.61801 0.00000 0.00000 -0.00003 -0.00003 1.61797 D15 2.65148 0.00000 0.00000 -0.00001 -0.00001 2.65148 D16 -0.49359 0.00000 0.00000 -0.00001 -0.00001 -0.49360 D17 0.58452 0.00000 0.00000 0.00001 0.00001 0.58453 D18 -2.56056 0.00000 0.00000 0.00001 0.00001 -2.56055 D19 3.07084 0.00000 0.00000 0.00000 0.00000 3.07084 D20 -0.06725 0.00000 0.00000 0.00000 0.00000 -0.06726 D21 -3.11694 0.00000 0.00000 0.00023 0.00023 -3.11671 D22 -0.99743 0.00000 0.00000 0.00027 0.00027 -0.99716 D23 1.04304 0.00000 0.00000 0.00028 0.00028 1.04332 D24 3.13705 0.00000 0.00000 0.00006 0.00006 3.13711 D25 -1.05911 0.00000 0.00000 0.00007 0.00007 -1.05905 D26 1.05030 0.00000 0.00000 0.00006 0.00006 1.05036 D27 1.06210 0.00000 0.00000 0.00005 0.00005 1.06215 D28 -3.13406 0.00000 0.00000 0.00006 0.00006 -3.13401 D29 -1.02465 0.00000 0.00000 0.00005 0.00005 -1.02460 D30 -1.06455 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D31 1.02248 0.00000 0.00000 0.00000 0.00000 1.02248 D32 3.13189 0.00000 0.00000 -0.00001 -0.00001 3.13189 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.577006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2065 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5114 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,5) 1.342 -DE/DX = 0.0 ! ! R11 R(4,13) 1.205 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4502 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5124 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0907 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0911 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.8293 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0026 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4243 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.1357 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.3055 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5176 -DE/DX = 0.0 ! ! A8 A(1,2,16) 122.3889 -DE/DX = 0.0 ! ! A9 A(3,2,16) 122.0933 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.4019 -DE/DX = 0.0 ! ! A11 A(2,3,14) 109.1308 -DE/DX = 0.0 ! ! A12 A(2,3,15) 107.8043 -DE/DX = 0.0 ! ! A13 A(4,3,14) 108.8042 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.6545 -DE/DX = 0.0 ! ! A15 A(14,3,15) 107.9379 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.3568 -DE/DX = 0.0 ! ! A17 A(3,4,13) 124.1207 -DE/DX = 0.0 ! ! A18 A(5,4,13) 124.5222 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.0722 -DE/DX = 0.0 ! ! A20 A(5,6,7) 107.6411 -DE/DX = 0.0 ! ! A21 A(5,6,11) 108.1633 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.4552 -DE/DX = 0.0 ! ! A23 A(7,6,11) 112.199 -DE/DX = 0.0 ! ! A24 A(7,6,12) 112.2351 -DE/DX = 0.0 ! ! A25 A(11,6,12) 108.014 -DE/DX = 0.0 ! ! A26 A(6,7,8) 109.5815 -DE/DX = 0.0 ! ! A27 A(6,7,9) 111.1235 -DE/DX = 0.0 ! ! A28 A(6,7,10) 110.9645 -DE/DX = 0.0 ! ! A29 A(8,7,9) 108.2418 -DE/DX = 0.0 ! ! A30 A(8,7,10) 108.3092 -DE/DX = 0.0 ! ! A31 A(9,7,10) 108.5341 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -171.8589 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 8.2949 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -49.8248 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 130.329 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 68.1535 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -111.6927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -170.6399 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -49.8417 -DE/DX = 0.0 ! ! D9 D(1,2,3,15) 67.1453 -DE/DX = 0.0 ! ! D10 D(16,2,3,4) 9.2068 -DE/DX = 0.0 ! ! D11 D(16,2,3,14) 130.005 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -113.008 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -87.0956 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 92.7049 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 151.9186 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -28.2809 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 33.4903 -DE/DX = 0.0 ! ! D18 D(15,3,4,13) -146.7092 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 175.9461 -DE/DX = 0.0 ! ! D20 D(13,4,5,6) -3.8534 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -178.5877 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) -57.1487 -DE/DX = 0.0 ! ! D23 D(4,5,6,12) 59.7618 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 179.7395 -DE/DX = 0.0 ! ! D25 D(5,6,7,9) -60.6828 -DE/DX = 0.0 ! ! D26 D(5,6,7,10) 60.1778 -DE/DX = 0.0 ! ! D27 D(11,6,7,8) 60.8536 -DE/DX = 0.0 ! ! D28 D(11,6,7,9) -179.5686 -DE/DX = 0.0 ! ! D29 D(11,6,7,10) -58.7081 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) -60.994 -DE/DX = 0.0 ! ! D31 D(12,6,7,9) 58.5838 -DE/DX = 0.0 ! ! 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 52 minutes 28.6 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 20:53:55 2019.