Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324308/Gau-24339.inp" -scrdir="/scratch/webmo-13362/324308/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24340. 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 26-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,6=6,7=1,11=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; ---------------- Methyl butanoate ---------------- 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 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 O 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.5 B6 1.09 B7 1.09 B8 1.09 B9 1.275 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 -176.33074 D3 180. D4 -180. D5 -60. D6 60. D7 3.66926 D8 -60. D9 60. D10 120. D11 -120. D12 -180. D13 -60. D14 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(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,10) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.5 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -176.3307 estimate D2E/DX2 ! ! D20 D(2,3,4,10) 3.6693 estimate D2E/DX2 ! ! D21 D(11,3,4,5) 63.6693 estimate D2E/DX2 ! ! D22 D(11,3,4,10) -116.3307 estimate D2E/DX2 ! ! D23 D(12,3,4,5) -56.3307 estimate D2E/DX2 ! ! D24 D(12,3,4,10) 123.6693 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -180.0 estimate D2E/DX2 ! ! D28 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D29 D(4,5,6,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.748301 0.083134 4.343333 6 6 0 2.748301 0.083135 5.843333 7 1 0 3.773856 0.148902 6.206667 8 1 0 2.178567 0.938408 6.206667 9 1 0 2.292480 -0.837906 6.206667 10 8 0 0.350007 -0.070664 4.230833 11 1 0 1.965757 -0.889981 1.690000 12 1 0 1.965757 0.889981 1.690000 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 5.140488 3.926671 2.632793 1.500000 0.000000 6 C 6.457911 5.106736 4.006445 2.598076 1.500000 7 H 7.265458 6.003494 4.760642 3.499006 2.127933 8 H 6.644507 5.234935 4.319583 2.870214 2.127933 9 H 6.669352 5.266434 4.319583 2.870214 2.127933 10 O 4.245874 2.714421 2.441460 1.275000 2.405852 11 H 2.740870 2.163046 1.090000 2.163046 2.932492 12 H 2.740870 2.163046 1.090000 2.163046 2.881589 13 H 2.163046 1.090000 2.163046 2.740870 4.152843 14 H 2.163046 1.090000 2.163046 2.740870 4.188324 15 H 1.090000 2.163046 3.462461 4.669429 6.034693 16 H 1.090000 2.163046 2.740870 4.162607 5.272245 17 H 1.090000 2.163046 2.740870 4.162607 5.300238 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 O 2.894067 3.959150 2.875026 2.875026 0.000000 11 H 4.336993 4.974815 4.877353 4.528768 3.120539 12 H 4.302738 4.921250 4.521937 4.846919 3.160589 13 H 5.178427 6.119815 5.076419 5.420300 2.662013 14 H 5.206924 6.162972 5.395433 5.137779 2.614336 15 H 7.265502 8.138897 7.370578 7.408801 4.796804 16 H 6.645793 7.371693 6.777801 7.022399 4.696386 17 H 6.668022 7.407560 7.019918 6.806703 4.669527 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.737486 3.737486 2.488748 2.488748 0.000000 16 H 3.080996 2.514809 2.488748 3.059760 1.779963 17 H 2.514809 3.080996 3.059760 2.488748 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296076 -0.263606 -0.012840 2 6 0 -1.920588 0.428704 -0.031247 3 6 0 -0.809402 -0.635299 0.037774 4 6 0 0.566087 0.057011 0.019367 5 8 0 1.819780 -0.766174 -0.005510 6 6 0 3.159542 -0.091847 -0.023439 7 1 0 3.945913 -0.846455 -0.040370 8 1 0 3.238733 0.535419 -0.911339 9 1 0 3.267539 0.525507 0.868363 10 8 0 0.639244 1.329896 0.025272 11 1 0 -0.914161 -1.210922 0.957439 12 1 0 -0.891713 -1.302781 -0.820010 13 1 0 -1.815828 1.004326 -0.950912 14 1 0 -1.838276 1.096185 0.826537 15 1 0 -4.082565 0.489487 -0.061692 16 1 0 -3.378388 -0.931088 -0.870624 17 1 0 -3.400835 -0.839229 0.906825 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3337697 1.1055584 1.0010074 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.3252341881 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.27D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.985250884 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0109 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17705 -19.14174 -10.32787 -10.23879 -10.21126 Alpha occ. eigenvalues -- -10.18624 -10.17724 -1.03612 -0.97405 -0.79988 Alpha occ. eigenvalues -- -0.72192 -0.68871 -0.60231 -0.54399 -0.48539 Alpha occ. eigenvalues -- -0.48430 -0.45022 -0.44726 -0.42635 -0.41224 Alpha occ. eigenvalues -- -0.41036 -0.35820 -0.35003 -0.34663 -0.34359 Alpha occ. eigenvalues -- -0.33646 -0.28328 -0.26393 Alpha virt. eigenvalues -- -0.01270 0.07206 0.08771 0.11843 0.13547 Alpha virt. eigenvalues -- 0.13795 0.15700 0.16263 0.17264 0.17657 Alpha virt. eigenvalues -- 0.19004 0.19657 0.20246 0.20970 0.24296 Alpha virt. eigenvalues -- 0.29704 0.34309 0.50117 0.51681 0.52435 Alpha virt. eigenvalues -- 0.53147 0.54749 0.54880 0.56650 0.57855 Alpha virt. eigenvalues -- 0.63234 0.65610 0.65978 0.67226 0.74349 Alpha virt. eigenvalues -- 0.79570 0.81140 0.83655 0.84731 0.85413 Alpha virt. eigenvalues -- 0.86740 0.88643 0.89604 0.90382 0.92796 Alpha virt. eigenvalues -- 0.93593 0.95120 0.95671 0.97649 0.99594 Alpha virt. eigenvalues -- 1.00075 1.07163 1.12473 1.13310 1.25068 Alpha virt. eigenvalues -- 1.32977 1.37221 1.40063 1.43297 1.45137 Alpha virt. eigenvalues -- 1.53558 1.53925 1.57928 1.65614 1.70590 Alpha virt. eigenvalues -- 1.75583 1.76863 1.84835 1.87960 1.88478 Alpha virt. eigenvalues -- 1.91479 1.91967 1.92671 1.95801 2.00070 Alpha virt. eigenvalues -- 2.02874 2.06807 2.11090 2.12201 2.16598 Alpha virt. eigenvalues -- 2.26725 2.27236 2.31395 2.31444 2.34072 Alpha virt. eigenvalues -- 2.38929 2.41830 2.48647 2.55721 2.57645 Alpha virt. eigenvalues -- 2.67035 2.72109 2.84472 2.94366 3.00041 Alpha virt. eigenvalues -- 3.88651 3.96445 4.11474 4.22725 4.26332 Alpha virt. eigenvalues -- 4.36552 4.53840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099570 0.346413 -0.047396 0.004630 -0.000009 0.000000 2 C 0.346413 4.961070 0.361183 -0.034905 0.001738 -0.000105 3 C -0.047396 0.361183 5.199906 0.335162 -0.057167 0.003589 4 C 0.004630 -0.034905 0.335162 4.446329 0.223572 -0.009540 5 O -0.000009 0.001738 -0.057167 0.223572 8.285337 0.202649 6 C 0.000000 -0.000105 0.003589 -0.009540 0.202649 4.882981 7 H 0.000000 0.000000 -0.000027 0.002838 -0.024423 0.377840 8 H 0.000000 0.000006 0.000064 -0.004031 -0.029543 0.370818 9 H 0.000000 0.000002 0.000076 -0.003996 -0.029591 0.370769 10 O 0.000892 0.003467 -0.078356 0.489250 -0.061751 0.005074 11 H -0.002583 -0.035586 0.359391 -0.023203 0.001384 -0.000083 12 H -0.002598 -0.036545 0.357931 -0.023670 0.001810 -0.000093 13 H -0.039274 0.386750 -0.039080 -0.002299 0.000034 -0.000001 14 H -0.039051 0.385922 -0.038108 -0.002765 0.000042 -0.000001 15 H 0.376664 -0.029462 0.004350 -0.000104 0.000000 0.000000 16 H 0.375625 -0.034009 -0.005548 -0.000001 0.000000 0.000000 17 H 0.376038 -0.034284 -0.005566 0.000018 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000892 -0.002583 -0.002598 2 C 0.000000 0.000006 0.000002 0.003467 -0.035586 -0.036545 3 C -0.000027 0.000064 0.000076 -0.078356 0.359391 0.357931 4 C 0.002838 -0.004031 -0.003996 0.489250 -0.023203 -0.023670 5 O -0.024423 -0.029543 -0.029591 -0.061751 0.001384 0.001810 6 C 0.377840 0.370818 0.370769 0.005074 -0.000083 -0.000093 7 H 0.544440 -0.034789 -0.034793 0.000190 -0.000001 -0.000003 8 H -0.034789 0.559432 -0.035772 0.004322 0.000002 -0.000010 9 H -0.034793 -0.035772 0.559504 0.004331 -0.000006 0.000004 10 O 0.000190 0.004322 0.004331 8.084810 0.000744 0.001240 11 H -0.000001 0.000002 -0.000006 0.000744 0.542823 -0.026959 12 H -0.000003 -0.000010 0.000004 0.001240 -0.026959 0.546584 13 H 0.000000 -0.000001 0.000000 0.003063 0.005087 -0.004522 14 H 0.000000 -0.000001 0.000000 0.004234 -0.004509 0.005112 15 H 0.000000 0.000000 0.000000 0.000000 -0.000043 -0.000044 16 H 0.000000 0.000000 0.000000 -0.000007 -0.000359 0.005065 17 H 0.000000 0.000000 0.000000 -0.000006 0.005118 -0.000344 13 14 15 16 17 1 C -0.039274 -0.039051 0.376664 0.375625 0.376038 2 C 0.386750 0.385922 -0.029462 -0.034009 -0.034284 3 C -0.039080 -0.038108 0.004350 -0.005548 -0.005566 4 C -0.002299 -0.002765 -0.000104 -0.000001 0.000018 5 O 0.000034 0.000042 0.000000 0.000000 0.000000 6 C -0.000001 -0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000001 -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.003063 0.004234 0.000000 -0.000007 -0.000006 11 H 0.005087 -0.004509 -0.000043 -0.000359 0.005118 12 H -0.004522 0.005112 -0.000044 0.005065 -0.000344 13 H 0.565628 -0.030275 -0.002639 -0.004159 0.005069 14 H -0.030275 0.561549 -0.002619 0.005028 -0.004155 15 H -0.002639 -0.002619 0.559413 -0.028607 -0.028536 16 H -0.004159 0.005028 -0.028607 0.575203 -0.031400 17 H 0.005069 -0.004155 -0.028536 -0.031400 0.574848 Mulliken charges: 1 1 C -0.448922 2 C -0.241654 3 C -0.350405 4 C 0.602716 5 O -0.514081 6 C -0.203898 7 H 0.168729 8 H 0.169503 9 H 0.169472 10 O -0.461499 11 H 0.178783 12 H 0.177041 13 H 0.156619 14 H 0.159599 15 H 0.151627 16 H 0.143169 17 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010926 2 C 0.074564 3 C 0.005420 4 C 0.602716 5 O -0.514081 6 C 0.303807 10 O -0.461499 Electronic spatial extent (au): = 1182.4146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0414 Y= -1.3126 Z= -0.0090 Tot= 1.3132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1257 YY= -47.5712 ZZ= -41.6942 XY= 0.3130 XZ= -0.1144 YZ= -0.0672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3380 YY= -6.1075 ZZ= -0.2305 XY= 0.3130 XZ= -0.1144 YZ= -0.0672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.6337 YYY= -1.9194 ZZZ= 0.2157 XYY= -1.3643 XXY= 3.9062 XXZ= -0.3028 XZZ= 3.0606 YZZ= 0.6859 YYZ= -0.1315 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1194.0062 YYYY= -183.3708 ZZZZ= -65.1783 XXXY= -20.9554 XXXZ= -0.8148 YYYX= -4.3669 YYYZ= 0.4157 ZZZX= -0.3318 ZZZY= -0.2167 XXYY= -247.8957 XXZZ= -225.6023 YYZZ= -37.6906 XXYZ= 0.0753 YYXZ= -0.0263 ZZXY= 2.9490 N-N= 3.003252341881D+02 E-N=-1.409556329756D+03 KE= 3.432381881231D+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 -0.001734573 0.000166980 0.014029241 2 6 0.009976720 -0.000483423 -0.011590157 3 6 -0.002560725 0.001871485 0.022900789 4 6 -0.039475777 -0.002990148 0.088954820 5 8 -0.037859796 -0.002389390 -0.025185066 6 6 -0.020777664 -0.001394413 -0.030172158 7 1 0.003714139 0.000238141 -0.010802967 8 1 -0.002115255 0.001088794 0.000248270 9 1 -0.001954517 -0.001342804 0.000272626 10 8 0.084273097 0.005316646 -0.038971514 11 1 0.006984262 -0.001070725 -0.000601799 12 1 0.007165079 0.000770204 -0.000867638 13 1 -0.003085044 -0.000615479 0.003853576 14 1 -0.002987105 0.000871415 0.003825467 15 1 -0.001577232 -0.000013651 -0.004550328 16 1 0.001007923 0.001944346 -0.005699808 17 1 0.001006469 -0.001967977 -0.005643356 ------------------------------------------------------------------- Cartesian Forces: Max 0.088954820 RMS 0.021192996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092614325 RMS 0.017228131 Search for a local minimum. Step number 1 out of a maximum of 83 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 0.00270 0.00369 Eigenvalues --- 0.00369 0.03840 0.04356 0.04896 0.05410 Eigenvalues --- 0.05720 0.05720 0.07655 0.08669 0.09988 Eigenvalues --- 0.09988 0.11701 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.25000 0.25000 0.25000 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 RFO step: Lambda=-4.99975990D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.09604047 RMS(Int)= 0.00194822 Iteration 2 RMS(Cart)= 0.00268518 RMS(Int)= 0.00014000 Iteration 3 RMS(Cart)= 0.00001352 RMS(Int)= 0.00013992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00186 0.00000 0.00459 0.00459 2.91476 R2 2.05980 0.00301 0.00000 0.00624 0.00624 2.06604 R3 2.05980 0.00396 0.00000 0.00822 0.00822 2.06802 R4 2.05980 0.00396 0.00000 0.00823 0.00823 2.06803 R5 2.91018 -0.00052 0.00000 -0.00129 -0.00129 2.90889 R6 2.05980 0.00223 0.00000 0.00464 0.00464 2.06444 R7 2.05980 0.00198 0.00000 0.00410 0.00410 2.06390 R8 2.91018 -0.01566 0.00000 -0.03861 -0.03861 2.87157 R9 2.05980 0.00437 0.00000 0.00906 0.00906 2.06886 R10 2.05980 0.00430 0.00000 0.00892 0.00892 2.06872 R11 2.83459 -0.08401 0.00000 -0.18572 -0.18572 2.64887 R12 2.40940 -0.09261 0.00000 -0.09609 -0.09609 2.31331 R13 2.83459 -0.04046 0.00000 -0.08944 -0.08944 2.74514 R14 2.05980 -0.00009 0.00000 -0.00019 -0.00019 2.05961 R15 2.05980 0.00204 0.00000 0.00424 0.00424 2.06404 R16 2.05980 0.00204 0.00000 0.00423 0.00423 2.06403 A1 1.91063 0.00341 0.00000 0.01301 0.01288 1.92351 A2 1.91063 0.00504 0.00000 0.02007 0.01989 1.93052 A3 1.91063 0.00493 0.00000 0.01957 0.01940 1.93003 A4 1.91063 -0.00435 0.00000 -0.01747 -0.01759 1.89304 A5 1.91063 -0.00433 0.00000 -0.01750 -0.01762 1.89301 A6 1.91063 -0.00471 0.00000 -0.01768 -0.01790 1.89273 A7 1.91063 0.00414 0.00000 0.01692 0.01685 1.92748 A8 1.91063 0.00011 0.00000 0.00521 0.00521 1.91584 A9 1.91063 0.00020 0.00000 0.00580 0.00580 1.91643 A10 1.91063 -0.00138 0.00000 -0.00463 -0.00476 1.90587 A11 1.91063 -0.00140 0.00000 -0.00457 -0.00471 1.90593 A12 1.91063 -0.00167 0.00000 -0.01873 -0.01878 1.89186 A13 1.91063 0.00880 0.00000 0.03198 0.03182 1.94246 A14 1.91063 0.00077 0.00000 0.01152 0.01164 1.92227 A15 1.91063 0.00083 0.00000 0.01241 0.01248 1.92311 A16 1.91063 -0.00433 0.00000 -0.01736 -0.01780 1.89284 A17 1.91063 -0.00406 0.00000 -0.01540 -0.01588 1.89476 A18 1.91063 -0.00201 0.00000 -0.02314 -0.02347 1.88716 A19 2.09440 -0.03255 0.00000 -0.08966 -0.08966 2.00473 A20 2.09440 0.02648 0.00000 0.07294 0.07294 2.16734 A21 2.09440 0.00607 0.00000 0.01672 0.01672 2.11112 A22 2.09440 -0.03876 0.00000 -0.10675 -0.10675 1.98764 A23 1.91063 -0.01759 0.00000 -0.07124 -0.07144 1.83920 A24 1.91063 0.00242 0.00000 0.01055 0.01036 1.92099 A25 1.91063 0.00247 0.00000 0.01076 0.01057 1.92121 A26 1.91063 0.00595 0.00000 0.02138 0.02118 1.93181 A27 1.91063 0.00595 0.00000 0.02139 0.02120 1.93183 A28 1.91063 0.00078 0.00000 0.00717 0.00697 1.91760 D1 3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14156 D2 -1.04720 0.00090 0.00000 0.00785 0.00789 -1.03931 D3 1.04720 -0.00095 0.00000 -0.00835 -0.00839 1.03881 D4 -1.04720 -0.00016 0.00000 -0.00117 -0.00119 -1.04839 D5 1.04720 0.00076 0.00000 0.00671 0.00672 1.05392 D6 3.14159 -0.00110 0.00000 -0.00949 -0.00955 3.13204 D7 1.04720 0.00018 0.00000 0.00146 0.00149 1.04869 D8 3.14159 0.00110 0.00000 0.00934 0.00940 -3.13219 D9 -1.04720 -0.00076 0.00000 -0.00686 -0.00687 -1.05407 D10 3.14159 0.00007 0.00000 0.00054 0.00055 -3.14105 D11 -1.04720 0.00064 0.00000 0.00591 0.00604 -1.04116 D12 1.04720 -0.00084 0.00000 -0.00778 -0.00791 1.03929 D13 1.04720 -0.00175 0.00000 -0.01337 -0.01333 1.03387 D14 3.14159 -0.00119 0.00000 -0.00799 -0.00784 3.13376 D15 -1.04720 -0.00267 0.00000 -0.02168 -0.02179 -1.06898 D16 -1.04720 0.00200 0.00000 0.01521 0.01518 -1.03202 D17 1.04720 0.00256 0.00000 0.02058 0.02067 1.06787 D18 3.14159 0.00108 0.00000 0.00689 0.00672 -3.13487 D19 -3.07755 -0.00006 0.00000 -0.00058 -0.00059 -3.07815 D20 0.06404 -0.00001 0.00000 0.00032 0.00031 0.06435 D21 1.11124 -0.00375 0.00000 -0.02364 -0.02336 1.08788 D22 -2.03035 -0.00369 0.00000 -0.02274 -0.02245 -2.05281 D23 -0.98316 0.00385 0.00000 0.02476 0.02448 -0.95867 D24 2.15844 0.00391 0.00000 0.02566 0.02539 2.18383 D25 3.14159 0.00007 0.00000 0.00103 0.00102 -3.14057 D26 0.00000 0.00001 0.00000 0.00013 0.00015 0.00015 D27 -3.14159 0.00002 0.00000 0.00022 0.00022 -3.14137 D28 -1.04720 -0.00197 0.00000 -0.01076 -0.01075 -1.05795 D29 1.04720 0.00199 0.00000 0.01106 0.01106 1.05825 Item Value Threshold Converged? Maximum Force 0.092614 0.000450 NO RMS Force 0.017228 0.000300 NO Maximum Displacement 0.363258 0.001800 NO RMS Displacement 0.095593 0.001200 NO Predicted change in Energy=-2.660269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037582 0.001005 0.037826 2 6 0 0.011593 0.000814 1.580034 3 6 0 1.444761 0.001974 2.141746 4 6 0 1.441913 0.001030 3.661312 5 8 0 2.709969 0.082635 4.253088 6 6 0 2.682559 0.078779 5.705493 7 1 0 3.725567 0.146385 6.014439 8 1 0 2.115244 0.937223 6.071864 9 1 0 2.231564 -0.846995 6.069540 10 8 0 0.430068 -0.065586 4.347082 11 1 0 1.985940 -0.884567 1.795703 12 1 0 1.985744 0.888204 1.794836 13 1 0 -0.516375 0.886558 1.940810 14 1 0 -0.515026 -0.885259 1.941120 15 1 0 -0.981903 0.000151 -0.357087 16 1 0 0.554339 0.889170 -0.338637 17 1 0 0.555676 -0.886514 -0.338335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542427 0.000000 3 C 2.531133 1.539316 0.000000 4 C 3.886103 2.525378 1.519569 0.000000 5 O 4.991668 3.799098 2.462727 1.401722 0.000000 6 C 6.254950 4.915237 3.773372 2.392472 1.452668 7 H 7.024406 5.786082 4.496741 3.282288 2.034173 8 H 6.450024 5.047648 4.095127 2.672189 2.095701 9 H 6.474121 5.079638 4.094798 2.672500 2.095848 10 O 4.327606 2.799301 2.428513 1.224152 2.286647 11 H 2.769561 2.174501 1.094794 2.135590 2.738328 12 H 2.769394 2.175057 1.094720 2.136951 2.686344 13 H 2.170812 1.092453 2.160769 2.753031 4.049965 14 H 2.171030 1.092171 2.160601 2.752122 4.084434 15 H 1.093301 2.177033 3.483227 4.692804 5.906813 16 H 1.094349 2.182899 2.780696 4.192394 5.136261 17 H 1.094353 2.182548 2.780411 4.191697 5.163467 6 7 8 9 10 6 C 0.000000 7 H 1.089901 0.000000 8 H 1.092245 1.794955 0.000000 9 H 1.092238 1.794961 1.788007 0.000000 10 O 2.634357 3.699368 2.611574 2.612058 0.000000 11 H 4.086535 4.678344 4.649860 4.281054 3.098548 12 H 4.053881 4.624103 4.279269 4.620004 3.137483 13 H 5.005849 5.927595 4.898326 5.253835 2.755445 14 H 5.032337 5.969828 5.225209 4.958737 2.711774 15 H 7.084443 7.923257 7.197350 7.235023 4.911944 16 H 6.458913 7.139327 6.597974 6.847780 4.783614 17 H 6.479450 7.174456 6.844627 6.623520 4.758448 11 12 13 14 15 11 H 0.000000 12 H 1.772771 0.000000 13 H 3.069124 2.506374 0.000000 14 H 2.505189 3.069270 1.771818 0.000000 15 H 3.771647 3.771782 2.506544 2.506727 0.000000 16 H 3.122664 2.569169 2.518395 3.080492 1.775031 17 H 2.569003 3.121720 3.080192 2.518396 1.775014 16 17 16 H 0.000000 17 H 1.775685 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258956 -0.259803 -0.009740 2 6 0 -1.888018 0.446733 -0.030125 3 6 0 -0.749489 -0.587166 0.035442 4 6 0 0.611397 0.088666 0.017281 5 8 0 1.704656 -0.788290 -0.006354 6 6 0 2.994421 -0.120080 -0.022033 7 1 0 3.734273 -0.920200 -0.039738 8 1 0 3.081465 0.505657 -0.913030 9 1 0 3.110172 0.492666 0.874699 10 8 0 0.777041 1.301545 0.023192 11 1 0 -0.830217 -1.179053 0.952898 12 1 0 -0.810467 -1.270817 -0.817386 13 1 0 -1.788239 1.033366 -0.946291 14 1 0 -1.807965 1.123801 0.823108 15 1 0 -4.064671 0.477728 -0.056410 16 1 0 -3.357137 -0.934965 -0.865377 17 1 0 -3.376921 -0.844322 0.907882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4800522 1.1698402 1.0555958 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.5765209082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000276 -0.000352 0.006700 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.013261806 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0098 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 -0.002184566 0.000046638 0.009014984 2 6 0.009775068 -0.000225552 -0.009811043 3 6 -0.005210170 0.001059342 0.008855791 4 6 0.002562055 -0.000027131 0.030694498 5 8 -0.024421349 -0.001544384 -0.013225230 6 6 -0.000148889 -0.000066953 -0.011235508 7 1 0.000666607 0.000041586 -0.000547583 8 1 -0.000616572 -0.000607271 0.001239154 9 1 -0.000692809 0.000515329 0.001255960 10 8 0.016997395 0.001086497 -0.012609796 11 1 0.003859969 0.000427333 -0.000811314 12 1 0.003942408 -0.000734860 -0.000804157 13 1 -0.002368136 -0.000550017 0.002178477 14 1 -0.002387628 0.000601880 0.002227227 15 1 -0.000473179 -0.000007358 -0.002203794 16 1 0.000348895 0.000538934 -0.002106798 17 1 0.000350901 -0.000554014 -0.002110867 ------------------------------------------------------------------- Cartesian Forces: Max 0.030694498 RMS 0.007352058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032403352 RMS 0.005430744 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-02 DEPred=-2.66D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2200D-01 Trust test= 1.05D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.00369 0.03704 0.04105 0.04829 0.05259 Eigenvalues --- 0.05514 0.05557 0.07850 0.09045 0.09943 Eigenvalues --- 0.10395 0.11852 0.12614 0.15885 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16403 0.21579 Eigenvalues --- 0.21959 0.22851 0.25000 0.26926 0.28369 Eigenvalues --- 0.28519 0.28706 0.30988 0.33614 0.34792 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34873 0.75217 RFO step: Lambda=-2.77763596D-03 EMin= 2.36824082D-03 Quartic linear search produced a step of 0.31221. Iteration 1 RMS(Cart)= 0.05451652 RMS(Int)= 0.00132492 Iteration 2 RMS(Cart)= 0.00211762 RMS(Int)= 0.00009974 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00009973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91476 -0.00263 0.00143 -0.01420 -0.01277 2.90199 R2 2.06604 0.00124 0.00195 0.00180 0.00375 2.06979 R3 2.06802 0.00132 0.00257 0.00122 0.00379 2.07181 R4 2.06803 0.00134 0.00257 0.00128 0.00385 2.07188 R5 2.90889 -0.00182 -0.00040 -0.00765 -0.00805 2.90083 R6 2.06444 0.00142 0.00145 0.00319 0.00464 2.06908 R7 2.06390 0.00140 0.00128 0.00338 0.00466 2.06856 R8 2.87157 -0.00442 -0.01205 -0.00139 -0.01344 2.85813 R9 2.06886 0.00182 0.00283 0.00268 0.00551 2.07437 R10 2.06872 0.00161 0.00278 0.00197 0.00475 2.07348 R11 2.64887 -0.03240 -0.05798 -0.04388 -0.10186 2.54701 R12 2.31331 -0.02117 -0.03000 -0.00105 -0.03105 2.28226 R13 2.74514 -0.00928 -0.02793 0.00429 -0.02363 2.72151 R14 2.05961 0.00049 -0.00006 0.00190 0.00185 2.06146 R15 2.06404 0.00026 0.00132 -0.00095 0.00037 2.06441 R16 2.06403 0.00026 0.00132 -0.00093 0.00039 2.06442 A1 1.92351 0.00194 0.00402 0.00840 0.01232 1.93583 A2 1.93052 0.00172 0.00621 0.00119 0.00731 1.93783 A3 1.93003 0.00172 0.00606 0.00149 0.00746 1.93748 A4 1.89304 -0.00187 -0.00549 -0.00339 -0.00897 1.88407 A5 1.89301 -0.00188 -0.00550 -0.00338 -0.00897 1.88404 A6 1.89273 -0.00182 -0.00559 -0.00469 -0.01036 1.88237 A7 1.92748 0.00344 0.00526 0.01715 0.02227 1.94976 A8 1.91584 -0.00034 0.00163 -0.00083 0.00072 1.91657 A9 1.91643 -0.00030 0.00181 -0.00088 0.00086 1.91729 A10 1.90587 -0.00091 -0.00149 -0.00032 -0.00196 1.90391 A11 1.90593 -0.00092 -0.00147 -0.00044 -0.00206 1.90386 A12 1.89186 -0.00106 -0.00586 -0.01528 -0.02118 1.87067 A13 1.94246 0.00371 0.00994 0.01071 0.02046 1.96292 A14 1.92227 0.00056 0.00363 0.00301 0.00668 1.92895 A15 1.92311 0.00074 0.00390 0.00549 0.00938 1.93249 A16 1.89284 -0.00177 -0.00556 -0.00142 -0.00728 1.88556 A17 1.89476 -0.00170 -0.00496 -0.00067 -0.00601 1.88875 A18 1.88716 -0.00177 -0.00733 -0.01812 -0.02562 1.86154 A19 2.00473 -0.01674 -0.02799 -0.04105 -0.06905 1.93568 A20 2.16734 0.00733 0.02277 0.00074 0.02350 2.19083 A21 2.11112 0.00941 0.00522 0.04030 0.04550 2.15662 A22 1.98764 0.00033 -0.03333 0.05623 0.02290 2.01055 A23 1.83920 -0.00143 -0.02230 0.03484 0.01239 1.85159 A24 1.92099 0.00162 0.00323 0.00578 0.00890 1.92989 A25 1.92121 0.00165 0.00330 0.00585 0.00904 1.93025 A26 1.93181 0.00005 0.00661 -0.01099 -0.00453 1.92728 A27 1.93183 0.00005 0.00662 -0.01101 -0.00454 1.92729 A28 1.91760 -0.00184 0.00218 -0.02208 -0.01999 1.89761 D1 3.14156 0.00000 -0.00001 0.00005 0.00005 -3.14158 D2 -1.03931 0.00084 0.00246 0.01003 0.01252 -1.02679 D3 1.03881 -0.00085 -0.00262 -0.00976 -0.01242 1.02639 D4 -1.04839 0.00002 -0.00037 0.00202 0.00165 -1.04674 D5 1.05392 0.00086 0.00210 0.01199 0.01413 1.06805 D6 3.13204 -0.00083 -0.00298 -0.00780 -0.01081 3.12123 D7 1.04869 -0.00001 0.00046 -0.00210 -0.00164 1.04705 D8 -3.13219 0.00083 0.00294 0.00787 0.01084 -3.12135 D9 -1.05407 -0.00087 -0.00215 -0.01192 -0.01410 -1.06817 D10 -3.14105 0.00007 0.00017 0.00478 0.00497 -3.13608 D11 -1.04116 0.00064 0.00188 0.01199 0.01397 -1.02719 D12 1.03929 -0.00073 -0.00247 -0.00508 -0.00766 1.03162 D13 1.03387 -0.00109 -0.00416 -0.00474 -0.00887 1.02500 D14 3.13376 -0.00051 -0.00245 0.00247 0.00013 3.13388 D15 -1.06898 -0.00188 -0.00680 -0.01460 -0.02151 -1.09049 D16 -1.03202 0.00126 0.00474 0.01418 0.01893 -1.01309 D17 1.06787 0.00184 0.00645 0.02139 0.02793 1.09580 D18 -3.13487 0.00047 0.00210 0.00432 0.00630 -3.12857 D19 -3.07815 -0.00013 -0.00019 -0.01205 -0.01222 -3.09037 D20 0.06435 -0.00005 0.00010 -0.00258 -0.00250 0.06186 D21 1.08788 -0.00199 -0.00729 -0.02157 -0.02868 1.05919 D22 -2.05281 -0.00192 -0.00701 -0.01210 -0.01895 -2.07176 D23 -0.95867 0.00201 0.00764 0.00112 0.00862 -0.95006 D24 2.18383 0.00209 0.00793 0.01059 0.01834 2.20217 D25 -3.14057 0.00012 0.00032 0.01600 0.01636 -3.12421 D26 0.00015 0.00004 0.00005 0.00684 0.00685 0.00699 D27 -3.14137 0.00001 0.00007 -0.00052 -0.00045 3.14136 D28 -1.05795 0.00009 -0.00336 0.00945 0.00615 -1.05180 D29 1.05825 -0.00008 0.00345 -0.01053 -0.00713 1.05112 Item Value Threshold Converged? Maximum Force 0.032403 0.000450 NO RMS Force 0.005431 0.000300 NO Maximum Displacement 0.212312 0.001800 NO RMS Displacement 0.054911 0.001200 NO Predicted change in Energy=-4.087571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066446 -0.005442 0.039390 2 6 0 0.010193 0.003305 1.574004 3 6 0 1.414563 0.012820 2.193719 4 6 0 1.379098 0.013813 3.705759 5 8 0 2.624469 0.086685 4.216010 6 6 0 2.699684 0.071228 5.654124 7 1 0 3.760051 0.135657 5.902088 8 1 0 2.157199 0.920396 6.076085 9 1 0 2.270605 -0.851508 6.051475 10 8 0 0.382290 -0.052800 4.384381 11 1 0 1.984972 -0.866580 1.867745 12 1 0 1.978810 0.893929 1.863264 13 1 0 -0.539868 0.884458 1.920159 14 1 0 -0.532614 -0.877636 1.931124 15 1 0 -0.941652 -0.012157 -0.388794 16 1 0 0.588869 0.880547 -0.340202 17 1 0 0.596099 -0.891705 -0.329498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535669 0.000000 3 C 2.541434 1.535055 0.000000 4 C 3.894315 2.533454 1.512457 0.000000 5 O 4.898584 3.717740 2.357751 1.347819 0.000000 6 C 6.202021 4.887265 3.691795 2.354436 1.440162 7 H 6.930646 5.728111 4.389579 3.241550 2.033421 8 H 6.455239 5.071432 4.055609 2.654388 2.091242 9 H 6.459049 5.088017 4.045016 2.654421 2.091496 10 O 4.356713 2.835458 2.422580 1.207721 2.252814 11 H 2.786607 2.177782 1.097711 2.126141 2.613814 12 H 2.791509 2.179985 1.097236 2.128156 2.569812 13 H 2.167218 1.094907 2.157403 2.762032 3.990038 14 H 2.167545 1.094637 2.157167 2.756566 4.014698 15 H 1.095285 2.181472 3.495961 4.706582 5.825050 16 H 1.096354 2.183713 2.802762 4.212540 5.053014 17 H 1.096390 2.183494 2.802619 4.209080 5.072788 6 7 8 9 10 6 C 0.000000 7 H 1.090878 0.000000 8 H 1.092441 1.793104 0.000000 9 H 1.092446 1.793115 1.775700 0.000000 10 O 2.645363 3.707859 2.638044 2.642513 0.000000 11 H 3.965724 4.520101 4.575268 4.193497 3.092618 12 H 3.945518 4.478827 4.216679 4.546736 3.130687 13 H 5.009844 5.908110 4.954511 5.289623 2.793065 14 H 5.020839 5.934837 5.258205 4.983575 2.745154 15 H 7.055717 7.855129 7.229605 7.245700 4.953551 16 H 6.406440 7.041124 6.605299 6.832407 4.820320 17 H 6.415298 7.063903 6.837561 6.597152 4.792716 11 12 13 14 15 11 H 0.000000 12 H 1.760525 0.000000 13 H 3.073060 2.519339 0.000000 14 H 2.518408 3.074134 1.762142 0.000000 15 H 3.793037 3.797612 2.509305 2.509658 0.000000 16 H 3.142703 2.605259 2.526518 3.083480 1.772506 17 H 2.599514 3.147790 3.083202 2.526777 1.772512 16 17 16 H 0.000000 17 H 1.772299 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.240431 -0.287603 0.000337 2 6 0 -1.885728 0.435089 -0.027561 3 6 0 -0.713136 -0.554202 0.024630 4 6 0 0.630299 0.140314 0.005730 5 8 0 1.635566 -0.757318 -0.011921 6 6 0 2.960874 -0.193747 -0.008216 7 1 0 3.649224 -1.039885 -0.023629 8 1 0 3.112309 0.436977 -0.887239 9 1 0 3.119129 0.410199 0.888245 10 8 0 0.802560 1.335638 0.016499 11 1 0 -0.766418 -1.166452 0.934180 12 1 0 -0.752514 -1.248127 -0.824395 13 1 0 -1.805370 1.037838 -0.938087 14 1 0 -1.812986 1.121451 0.822054 15 1 0 -4.067172 0.429838 -0.037421 16 1 0 -3.342245 -0.965763 -0.855072 17 1 0 -3.350225 -0.881751 0.915217 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3824802 1.1924592 1.0719754 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.0473554947 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.90D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000086 -0.000149 0.001721 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016624572 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 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 -0.000660565 0.000057626 0.003195175 2 6 0.004670775 -0.000095169 -0.004451850 3 6 -0.005851925 0.000619940 -0.001621212 4 6 0.002446699 -0.000881018 -0.004676771 5 8 0.005265476 0.000320231 0.004979728 6 6 0.000178641 0.000239936 -0.001064664 7 1 -0.000037693 0.000010625 -0.001156428 8 1 -0.000308940 0.000513432 0.000052968 9 1 -0.000281219 -0.000595238 -0.000020456 10 8 -0.006340170 -0.000120353 0.005291323 11 1 0.001614331 0.000673976 -0.000232498 12 1 0.001576089 -0.000774457 -0.000435472 13 1 -0.001276743 -0.000577185 0.001170631 14 1 -0.001227047 0.000627616 0.001227656 15 1 0.000133424 -0.000007027 -0.000523996 16 1 0.000053243 0.000040632 -0.000872551 17 1 0.000045625 -0.000053566 -0.000861582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006340170 RMS 0.002246183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008212721 RMS 0.001404291 Search for a local minimum. Step number 3 out of a maximum of 83 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= -3.36D-03 DEPred=-4.09D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.4853D-01 5.1088D-01 Trust test= 8.23D-01 RLast= 1.70D-01 DXMaxT set to 5.11D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.00369 0.03537 0.03922 0.04718 0.05134 Eigenvalues --- 0.05436 0.05443 0.08098 0.09270 0.09865 Eigenvalues --- 0.10263 0.12043 0.12776 0.15827 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16390 0.21378 Eigenvalues --- 0.21929 0.23925 0.25120 0.26801 0.28317 Eigenvalues --- 0.28528 0.28679 0.33009 0.34686 0.34806 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34841 0.38514 0.82693 RFO step: Lambda=-5.31775190D-04 EMin= 2.36804958D-03 Quartic linear search produced a step of -0.05866. Iteration 1 RMS(Cart)= 0.03591231 RMS(Int)= 0.00062121 Iteration 2 RMS(Cart)= 0.00130737 RMS(Int)= 0.00027368 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90199 -0.00095 0.00075 -0.00411 -0.00336 2.89863 R2 2.06979 0.00008 -0.00022 0.00062 0.00040 2.07019 R3 2.07181 0.00036 -0.00022 0.00140 0.00118 2.07299 R4 2.07188 0.00036 -0.00023 0.00140 0.00117 2.07305 R5 2.90083 -0.00114 0.00047 -0.00443 -0.00395 2.89688 R6 2.06908 0.00055 -0.00027 0.00192 0.00165 2.07072 R7 2.06856 0.00050 -0.00027 0.00180 0.00153 2.07009 R8 2.85813 0.00338 0.00079 0.00929 0.01008 2.86821 R9 2.07437 0.00037 -0.00032 0.00158 0.00126 2.07563 R10 2.07348 0.00032 -0.00028 0.00139 0.00111 2.07458 R11 2.54701 0.00553 0.00598 0.00457 0.01055 2.55756 R12 2.28226 0.00821 0.00182 0.00677 0.00859 2.29085 R13 2.72151 -0.00221 0.00139 -0.00974 -0.00836 2.71315 R14 2.06146 -0.00030 -0.00011 -0.00065 -0.00076 2.06070 R15 2.06441 0.00057 -0.00002 0.00163 0.00161 2.06602 R16 2.06442 0.00061 -0.00002 0.00172 0.00170 2.06612 A1 1.93583 0.00039 -0.00072 0.00333 0.00261 1.93844 A2 1.93783 0.00086 -0.00043 0.00631 0.00587 1.94369 A3 1.93748 0.00084 -0.00044 0.00614 0.00570 1.94318 A4 1.88407 -0.00068 0.00053 -0.00548 -0.00496 1.87911 A5 1.88404 -0.00068 0.00053 -0.00557 -0.00505 1.87899 A6 1.88237 -0.00083 0.00061 -0.00559 -0.00500 1.87737 A7 1.94976 0.00107 -0.00131 0.01172 0.01036 1.96011 A8 1.91657 0.00008 -0.00004 0.00446 0.00440 1.92097 A9 1.91729 0.00015 -0.00005 0.00509 0.00502 1.92231 A10 1.90391 -0.00027 0.00011 -0.00017 -0.00011 1.90380 A11 1.90386 -0.00034 0.00012 -0.00062 -0.00056 1.90330 A12 1.87067 -0.00077 0.00124 -0.02196 -0.02072 1.84995 A13 1.96292 0.00189 -0.00120 0.01502 0.01374 1.97666 A14 1.92895 0.00024 -0.00039 0.00548 0.00508 1.93403 A15 1.93249 0.00014 -0.00055 0.00642 0.00583 1.93832 A16 1.88556 -0.00091 0.00043 -0.00506 -0.00470 1.88085 A17 1.88875 -0.00068 0.00035 -0.00154 -0.00129 1.88745 A18 1.86154 -0.00086 0.00150 -0.02268 -0.02118 1.84036 A19 1.93568 -0.00001 0.00405 -0.00723 -0.00452 1.93116 A20 2.19083 0.00094 -0.00138 0.00713 0.00441 2.19524 A21 2.15662 -0.00093 -0.00267 0.00101 -0.00299 2.15363 A22 2.01055 0.00100 -0.00134 0.00372 0.00237 2.01292 A23 1.85159 -0.00169 -0.00073 -0.01110 -0.01184 1.83975 A24 1.92989 0.00010 -0.00052 0.00198 0.00145 1.93135 A25 1.93025 -0.00005 -0.00053 0.00110 0.00056 1.93081 A26 1.92728 0.00061 0.00027 0.00305 0.00331 1.93059 A27 1.92729 0.00063 0.00027 0.00309 0.00335 1.93064 A28 1.89761 0.00037 0.00117 0.00175 0.00292 1.90052 D1 -3.14158 -0.00001 0.00000 0.00005 0.00005 -3.14153 D2 -1.02679 0.00040 -0.00073 0.01065 0.00993 -1.01686 D3 1.02639 -0.00040 0.00073 -0.01043 -0.00972 1.01667 D4 -1.04674 -0.00005 -0.00010 -0.00046 -0.00056 -1.04730 D5 1.06805 0.00037 -0.00083 0.01014 0.00932 1.07737 D6 3.12123 -0.00044 0.00063 -0.01093 -0.01033 3.11090 D7 1.04705 0.00003 0.00010 0.00078 0.00088 1.04793 D8 -3.12135 0.00045 -0.00064 0.01138 0.01076 -3.11059 D9 -1.06817 -0.00035 0.00083 -0.00970 -0.00889 -1.07706 D10 -3.13608 0.00007 -0.00029 0.00607 0.00578 -3.13030 D11 -1.02719 0.00036 -0.00082 0.01371 0.01292 -1.01427 D12 1.03162 -0.00046 0.00045 -0.00693 -0.00651 1.02512 D13 1.02500 -0.00054 0.00052 -0.00707 -0.00654 1.01846 D14 3.13388 -0.00025 -0.00001 0.00058 0.00060 3.13448 D15 -1.09049 -0.00107 0.00126 -0.02006 -0.01883 -1.10932 D16 -1.01309 0.00072 -0.00111 0.01969 0.01858 -0.99451 D17 1.09580 0.00102 -0.00164 0.02734 0.02572 1.12152 D18 -3.12857 0.00019 -0.00037 0.00670 0.00629 -3.12228 D19 -3.09037 0.00015 0.00072 0.03821 0.03895 -3.05142 D20 0.06186 -0.00020 0.00015 -0.05494 -0.05484 0.00702 D21 1.05919 -0.00074 0.00168 0.02512 0.02686 1.08605 D22 -2.07176 -0.00109 0.00111 -0.06803 -0.06693 -2.13869 D23 -0.95006 0.00108 -0.00051 0.05509 0.05460 -0.89545 D24 2.20217 0.00074 -0.00108 -0.03806 -0.03918 2.16299 D25 -3.12421 -0.00033 -0.00096 -0.07227 -0.07303 3.08594 D26 0.00699 0.00002 -0.00040 0.01876 0.01815 0.02515 D27 3.14136 -0.00003 0.00003 -0.00256 -0.00253 3.13883 D28 -1.05180 -0.00025 -0.00036 -0.00444 -0.00481 -1.05661 D29 1.05112 0.00025 0.00042 -0.00023 0.00019 1.05131 Item Value Threshold Converged? Maximum Force 0.008213 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.131851 0.001800 NO RMS Displacement 0.035817 0.001200 NO Predicted change in Energy=-2.805608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068292 0.017013 0.032478 2 6 0 0.010199 -0.004894 1.565111 3 6 0 1.405386 -0.018442 2.200124 4 6 0 1.372990 -0.055960 3.717104 5 8 0 2.623664 0.047516 4.223860 6 6 0 2.703991 0.094783 5.656571 7 1 0 3.767390 0.173970 5.884715 8 1 0 2.161443 0.960870 6.044933 9 1 0 2.282496 -0.813245 6.096147 10 8 0 0.374627 -0.081365 4.404285 11 1 0 1.982526 -0.887165 1.855655 12 1 0 1.987447 0.859982 1.892247 13 1 0 -0.542277 0.867039 1.932857 14 1 0 -0.547682 -0.882716 1.908911 15 1 0 -0.938349 0.026479 -0.399611 16 1 0 0.596554 0.905513 -0.334770 17 1 0 0.590518 -0.864372 -0.359785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533889 0.000000 3 C 2.547109 1.532962 0.000000 4 C 3.909479 2.547721 1.517789 0.000000 5 O 4.909026 3.728525 2.363062 1.353401 0.000000 6 C 6.211552 4.899643 3.694079 2.357079 1.435739 7 H 6.925073 5.727780 4.380902 3.237987 2.020530 8 H 6.435973 5.062545 4.038964 2.659772 2.089059 9 H 6.508464 5.132938 4.071858 2.657165 2.088723 10 O 4.383630 2.863488 2.434080 1.212267 2.259940 11 H 2.793886 2.180113 1.098376 2.127775 2.625468 12 H 2.802230 2.182783 1.097822 2.132278 2.549763 13 H 2.169510 1.095779 2.156130 2.775556 3.992931 14 H 2.170238 1.095445 2.155515 2.764429 4.035066 15 H 1.095499 2.181939 3.500533 4.721909 5.836511 16 H 1.096979 2.186824 2.816663 4.236150 5.062257 17 H 1.097009 2.186480 2.816512 4.229281 5.096570 6 7 8 9 10 6 C 0.000000 7 H 1.090476 0.000000 8 H 1.093293 1.795535 0.000000 9 H 1.093344 1.795608 1.778977 0.000000 10 O 2.650507 3.710487 2.640206 2.652925 0.000000 11 H 3.991453 4.532668 4.582280 4.251731 3.119321 12 H 3.907569 4.424773 4.157554 4.534260 3.130121 13 H 5.000068 5.888188 4.922202 5.304308 2.801453 14 H 5.057058 5.961833 5.276821 5.054471 2.778436 15 H 7.067435 7.852292 7.212069 7.298894 4.981260 16 H 6.402714 7.019356 6.569060 6.866820 4.845804 17 H 6.448510 7.082687 6.842494 6.674164 4.832812 11 12 13 14 15 11 H 0.000000 12 H 1.747537 0.000000 13 H 3.075356 2.530059 0.000000 14 H 2.530772 3.076386 1.749926 0.000000 15 H 3.801642 3.808887 2.510740 2.511678 0.000000 16 H 3.151598 2.626074 2.537823 3.088873 1.769980 17 H 2.616559 3.161717 3.088237 2.538270 1.769926 16 17 16 H 0.000000 17 H 1.770071 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248579 -0.292644 -0.026607 2 6 0 -1.895723 0.430253 -0.030812 3 6 0 -0.714976 -0.544396 0.045808 4 6 0 0.634888 0.149421 0.058764 5 8 0 1.638205 -0.757745 0.012937 6 6 0 2.962325 -0.206488 -0.051631 7 1 0 3.632989 -1.065913 -0.078764 8 1 0 3.082508 0.404098 -0.950536 9 1 0 3.165082 0.412518 0.826504 10 8 0 0.816386 1.347455 0.021813 11 1 0 -0.780589 -1.166727 0.948486 12 1 0 -0.729385 -1.248464 -0.796387 13 1 0 -1.798366 1.040434 -0.935761 14 1 0 -1.838432 1.128269 0.811500 15 1 0 -4.077046 0.421984 -0.081972 16 1 0 -3.339805 -0.974879 -0.880771 17 1 0 -3.381294 -0.885870 0.886574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2982099 1.1863641 1.0660203 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.3979174625 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.99D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001341 0.000065 0.000498 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016488525 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0094 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 -0.000026247 -0.000082007 0.001363958 2 6 0.001653665 -0.000166086 -0.000813268 3 6 -0.001747889 -0.003912721 -0.000552924 4 6 -0.001312911 0.011737580 -0.001452612 5 8 0.000299242 -0.002823651 0.000209005 6 6 0.000485943 -0.000697179 -0.000014562 7 1 -0.000019389 -0.000037590 0.000446939 8 1 -0.000115447 0.000086638 -0.000030871 9 1 0.000074835 0.000069493 0.000314867 10 8 0.000611739 -0.004066336 -0.000001249 11 1 0.000449103 -0.000148560 -0.000699289 12 1 0.000212867 0.000055383 0.000913568 13 1 -0.000248539 0.000150485 0.000240071 14 1 -0.000368478 -0.000210987 0.000157719 15 1 -0.000016019 0.000027531 0.000067727 16 1 0.000036824 0.000021554 -0.000070037 17 1 0.000030703 -0.000003546 -0.000079042 ------------------------------------------------------------------- Cartesian Forces: Max 0.011737580 RMS 0.001948351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564668 RMS 0.000808896 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.36D-04 DEPred=-2.81D-04 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.56D-01 DXMaxT set to 2.55D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60049. Iteration 1 RMS(Cart)= 0.02144792 RMS(Int)= 0.00021066 Iteration 2 RMS(Cart)= 0.00047559 RMS(Int)= 0.00006574 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89863 -0.00128 0.00202 0.00000 0.00202 2.90065 R2 2.07019 -0.00001 -0.00024 0.00000 -0.00024 2.06995 R3 2.07299 0.00006 -0.00071 0.00000 -0.00071 2.07228 R4 2.07305 0.00005 -0.00070 0.00000 -0.00070 2.07234 R5 2.89688 -0.00133 0.00237 0.00000 0.00237 2.89925 R6 2.07072 0.00033 -0.00099 0.00000 -0.00099 2.06973 R7 2.07009 0.00041 -0.00092 0.00000 -0.00092 2.06917 R8 2.86821 -0.00063 -0.00605 0.00000 -0.00605 2.86215 R9 2.07563 0.00057 -0.00075 0.00000 -0.00075 2.07488 R10 2.07458 -0.00010 -0.00066 0.00000 -0.00066 2.07392 R11 2.55756 0.00075 -0.00633 0.00000 -0.00633 2.55122 R12 2.29085 -0.00042 -0.00516 0.00000 -0.00516 2.28569 R13 2.71315 0.00072 0.00502 0.00000 0.00502 2.71817 R14 2.06070 0.00007 0.00046 0.00000 0.00046 2.06116 R15 2.06602 0.00012 -0.00097 0.00000 -0.00097 2.06506 R16 2.06612 0.00004 -0.00102 0.00000 -0.00102 2.06510 A1 1.93844 -0.00013 -0.00157 0.00000 -0.00157 1.93688 A2 1.94369 0.00007 -0.00352 0.00000 -0.00352 1.94017 A3 1.94318 0.00011 -0.00342 0.00000 -0.00342 1.93976 A4 1.87911 0.00001 0.00298 0.00000 0.00298 1.88209 A5 1.87899 0.00002 0.00303 0.00000 0.00303 1.88202 A6 1.87737 -0.00008 0.00300 0.00000 0.00301 1.88038 A7 1.96011 -0.00003 -0.00622 0.00000 -0.00620 1.95391 A8 1.92097 0.00008 -0.00264 0.00000 -0.00264 1.91833 A9 1.92231 -0.00001 -0.00302 0.00000 -0.00301 1.91930 A10 1.90380 -0.00004 0.00007 0.00000 0.00008 1.90388 A11 1.90330 0.00010 0.00034 0.00000 0.00035 1.90366 A12 1.84995 -0.00010 0.01244 0.00000 0.01244 1.86239 A13 1.97666 -0.00049 -0.00825 0.00000 -0.00823 1.96843 A14 1.93403 -0.00016 -0.00305 0.00000 -0.00305 1.93098 A15 1.93832 0.00083 -0.00350 0.00000 -0.00349 1.93483 A16 1.88085 0.00074 0.00282 0.00000 0.00284 1.88370 A17 1.88745 -0.00074 0.00078 0.00000 0.00081 1.88826 A18 1.84036 -0.00017 0.01272 0.00000 0.01272 1.85308 A19 1.93116 0.00098 0.00271 0.00000 0.00303 1.93420 A20 2.19524 0.00005 -0.00265 0.00000 -0.00233 2.19292 A21 2.15363 -0.00070 0.00179 0.00000 0.00211 2.15575 A22 2.01292 0.00025 -0.00143 0.00000 -0.00143 2.01149 A23 1.83975 0.00065 0.00711 0.00000 0.00711 1.84686 A24 1.93135 -0.00034 -0.00087 0.00000 -0.00087 1.93047 A25 1.93081 0.00042 -0.00034 0.00000 -0.00034 1.93048 A26 1.93059 -0.00016 -0.00199 0.00000 -0.00199 1.92861 A27 1.93064 -0.00036 -0.00201 0.00000 -0.00201 1.92863 A28 1.90052 -0.00019 -0.00175 0.00000 -0.00175 1.89877 D1 -3.14153 0.00005 -0.00003 0.00000 -0.00003 -3.14156 D2 -1.01686 0.00004 -0.00596 0.00000 -0.00597 -1.02283 D3 1.01667 -0.00004 0.00584 0.00000 0.00584 1.02251 D4 -1.04730 0.00003 0.00034 0.00000 0.00034 -1.04696 D5 1.07737 0.00001 -0.00560 0.00000 -0.00560 1.07177 D6 3.11090 -0.00007 0.00620 0.00000 0.00621 3.11711 D7 1.04793 0.00005 -0.00053 0.00000 -0.00053 1.04740 D8 -3.11059 0.00004 -0.00646 0.00000 -0.00647 -3.11706 D9 -1.07706 -0.00005 0.00534 0.00000 0.00534 -1.07172 D10 -3.13030 -0.00040 -0.00347 0.00000 -0.00347 -3.13377 D11 -1.01427 0.00010 -0.00776 0.00000 -0.00776 -1.02204 D12 1.02512 0.00030 0.00391 0.00000 0.00392 1.02903 D13 1.01846 -0.00046 0.00393 0.00000 0.00392 1.02238 D14 3.13448 0.00004 -0.00036 0.00000 -0.00037 3.13412 D15 -1.10932 0.00024 0.01130 0.00000 0.01131 -1.09800 D16 -0.99451 -0.00037 -0.01116 0.00000 -0.01116 -1.00566 D17 1.12152 0.00013 -0.01544 0.00000 -0.01545 1.10607 D18 -3.12228 0.00033 -0.00378 0.00000 -0.00377 -3.12605 D19 -3.05142 -0.00231 -0.02339 0.00000 -0.02340 -3.07482 D20 0.00702 0.00196 0.03293 0.00000 0.03294 0.03996 D21 1.08605 -0.00232 -0.01613 0.00000 -0.01615 1.06991 D22 -2.13869 0.00195 0.04019 0.00000 0.04019 -2.09850 D23 -0.89545 -0.00212 -0.03279 0.00000 -0.03280 -0.92825 D24 2.16299 0.00214 0.02353 0.00000 0.02355 2.18653 D25 3.08594 0.00256 0.04385 0.00000 0.04381 3.12975 D26 0.02515 -0.00162 -0.01090 0.00000 -0.01086 0.01429 D27 3.13883 0.00007 0.00152 0.00000 0.00152 3.14035 D28 -1.05661 0.00008 0.00289 0.00000 0.00289 -1.05372 D29 1.05131 -0.00010 -0.00011 0.00000 -0.00011 1.05120 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.079273 0.001800 NO RMS Displacement 0.021496 0.001200 NO Predicted change in Energy=-1.077668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067048 0.003519 0.036361 2 6 0 0.010121 -0.000003 1.570259 3 6 0 1.410867 0.000364 2.196147 4 6 0 1.376704 -0.014010 3.710281 5 8 0 2.624243 0.070972 4.219258 6 6 0 2.701601 0.080610 5.655539 7 1 0 3.763236 0.151017 5.895623 8 1 0 2.159202 0.936746 6.064203 9 1 0 2.275486 -0.836447 6.069849 10 8 0 0.379101 -0.064136 4.392377 11 1 0 1.983945 -0.874816 1.862689 12 1 0 1.982242 0.880506 1.874711 13 1 0 -0.540894 0.877525 1.925103 14 1 0 -0.538705 -0.879758 1.922050 15 1 0 -0.940494 0.003247 -0.393402 16 1 0 0.591787 0.890541 -0.338313 17 1 0 0.593727 -0.880868 -0.341901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534958 0.000000 3 C 2.543725 1.534219 0.000000 4 C 3.900410 2.539181 1.514587 0.000000 5 O 4.903104 3.722348 2.360137 1.350049 0.000000 6 C 6.206608 4.892860 3.693214 2.355491 1.438395 7 H 6.929251 5.728652 4.386622 3.240137 2.028277 8 H 6.448481 5.068687 4.049528 2.656537 2.090371 9 H 6.479639 5.106646 4.056277 2.655517 2.090389 10 O 4.367703 2.846860 2.427370 1.209537 2.255856 11 H 2.789524 2.178715 1.097977 2.126811 2.618762 12 H 2.795820 2.181112 1.097470 2.129824 2.562111 13 H 2.168139 1.095256 2.156906 2.767467 3.991462 14 H 2.168627 1.094960 2.156519 2.759725 4.023095 15 H 1.095370 2.181660 3.497809 4.712740 5.829972 16 H 1.096604 2.184960 2.808344 4.222017 5.057077 17 H 1.096638 2.184692 2.808198 4.217188 5.082634 6 7 8 9 10 6 C 0.000000 7 H 1.090717 0.000000 8 H 1.092781 1.794077 0.000000 9 H 1.092805 1.794113 1.777010 0.000000 10 O 2.647742 3.709233 2.639228 2.647008 0.000000 11 H 3.976630 4.525789 4.578777 4.217424 3.103554 12 H 3.930899 4.457782 4.193605 4.542367 3.130663 13 H 5.006496 5.900709 4.942284 5.296094 2.796525 14 H 5.035954 5.946299 5.266481 5.012562 2.758645 15 H 7.061199 7.854855 7.223586 7.267821 4.964831 16 H 6.405745 7.033274 6.591748 6.847034 4.830743 17 H 6.429376 7.072290 6.840512 6.628788 4.809003 11 12 13 14 15 11 H 0.000000 12 H 1.755364 0.000000 13 H 3.073988 2.523641 0.000000 14 H 2.523354 3.075052 1.757287 0.000000 15 H 3.796483 3.802145 2.509882 2.510468 0.000000 16 H 3.146268 2.613608 2.531045 3.085647 1.771499 17 H 2.606331 3.153377 3.085226 2.531379 1.771481 16 17 16 H 0.000000 17 H 1.771414 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243967 -0.289594 -0.010489 2 6 0 -1.889927 0.433134 -0.028785 3 6 0 -0.714016 -0.550352 0.032987 4 6 0 0.632105 0.143834 0.026909 5 8 0 1.636747 -0.757549 -0.002019 6 6 0 2.961958 -0.198761 -0.025551 7 1 0 3.643317 -1.050231 -0.045872 8 1 0 3.101091 0.424003 -0.912669 9 1 0 3.138040 0.411217 0.863911 10 8 0 0.808050 1.340477 0.018764 11 1 0 -0.772311 -1.166780 0.939724 12 1 0 -0.743407 -1.248219 -0.813511 13 1 0 -1.802720 1.038998 -0.937031 14 1 0 -1.823370 1.124027 0.818076 15 1 0 -4.071418 0.426762 -0.055166 16 1 0 -3.341563 -0.969246 -0.865526 17 1 0 -3.362954 -0.883518 0.903683 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3509700 1.1898175 1.0693681 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.7752080251 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.93D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000475 0.000030 0.000195 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000867 -0.000035 -0.000304 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016734665 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0093 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 -0.000403458 -0.000006695 0.002468009 2 6 0.003468691 -0.000107605 -0.002983773 3 6 -0.004200110 -0.001197577 -0.001121869 4 6 0.000897034 0.004091472 -0.003380162 5 8 0.003201754 -0.000893902 0.003031991 6 6 0.000295664 -0.000147534 -0.000656983 7 1 -0.000037887 -0.000025961 -0.000519582 8 1 -0.000230007 0.000343735 0.000014409 9 1 -0.000138420 -0.000333005 0.000120030 10 8 -0.003449052 -0.001641899 0.003122363 11 1 0.001151740 0.000345314 -0.000411302 12 1 0.001033709 -0.000440997 0.000104666 13 1 -0.000866647 -0.000295562 0.000794754 14 1 -0.000883108 0.000293699 0.000804324 15 1 0.000074404 0.000009419 -0.000286938 16 1 0.000046773 0.000035879 -0.000550967 17 1 0.000038921 -0.000028782 -0.000548969 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200110 RMS 0.001589104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004673616 RMS 0.000875280 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.00355 0.00369 Eigenvalues --- 0.01011 0.03496 0.03793 0.04569 0.05085 Eigenvalues --- 0.05411 0.05428 0.08082 0.08853 0.09844 Eigenvalues --- 0.10293 0.12088 0.12951 0.15202 0.15991 Eigenvalues --- 0.16000 0.16000 0.16016 0.16266 0.20828 Eigenvalues --- 0.21925 0.23675 0.24917 0.26032 0.27830 Eigenvalues --- 0.28520 0.29008 0.32152 0.34605 0.34804 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34875 0.37570 0.79233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.18765625D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00328 -0.00328 Iteration 1 RMS(Cart)= 0.08986684 RMS(Int)= 0.00422147 Iteration 2 RMS(Cart)= 0.00680336 RMS(Int)= 0.00148809 Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00148805 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90065 -0.00109 0.00001 -0.01577 -0.01576 2.88489 R2 2.06995 0.00004 0.00000 0.00211 0.00211 2.07206 R3 2.07228 0.00024 0.00000 0.00544 0.00544 2.07772 R4 2.07234 0.00023 0.00000 0.00539 0.00539 2.07773 R5 2.89925 -0.00122 0.00001 -0.01832 -0.01832 2.88094 R6 2.06973 0.00046 0.00000 0.00749 0.00749 2.07722 R7 2.06917 0.00047 0.00000 0.00707 0.00707 2.07624 R8 2.86215 0.00171 -0.00002 0.03740 0.03738 2.89953 R9 2.07488 0.00045 0.00000 0.00644 0.00644 2.08131 R10 2.07392 0.00015 0.00000 0.00505 0.00505 2.07897 R11 2.55122 0.00354 -0.00002 0.02979 0.02977 2.58099 R12 2.28569 0.00467 -0.00002 0.02836 0.02835 2.31404 R13 2.71817 -0.00105 0.00002 -0.03864 -0.03862 2.67955 R14 2.06116 -0.00015 0.00000 -0.00294 -0.00294 2.05822 R15 2.06506 0.00039 0.00000 0.00690 0.00690 2.07195 R16 2.06510 0.00038 0.00000 0.00717 0.00717 2.07227 A1 1.93688 0.00018 -0.00001 0.01137 0.01125 1.94813 A2 1.94017 0.00054 -0.00001 0.02529 0.02502 1.96519 A3 1.93976 0.00054 -0.00001 0.02471 0.02445 1.96421 A4 1.88209 -0.00041 0.00001 -0.02148 -0.02158 1.86052 A5 1.88202 -0.00040 0.00001 -0.02173 -0.02182 1.86021 A6 1.88038 -0.00053 0.00001 -0.02172 -0.02207 1.85831 A7 1.95391 0.00062 -0.00002 0.04389 0.04273 1.99664 A8 1.91833 0.00008 -0.00001 0.01832 0.01790 1.93623 A9 1.91930 0.00009 -0.00001 0.02077 0.02035 1.93965 A10 1.90388 -0.00018 0.00000 -0.00096 -0.00209 1.90179 A11 1.90366 -0.00017 0.00000 -0.00218 -0.00339 1.90027 A12 1.86239 -0.00051 0.00004 -0.08638 -0.08633 1.77607 A13 1.96843 0.00091 -0.00003 0.05722 0.05574 2.02417 A14 1.93098 0.00009 -0.00001 0.02209 0.02199 1.95297 A15 1.93483 0.00042 -0.00001 0.02602 0.02551 1.96033 A16 1.88370 -0.00025 0.00001 -0.01723 -0.01869 1.86501 A17 1.88826 -0.00071 0.00000 -0.01020 -0.01210 1.87616 A18 1.85308 -0.00059 0.00004 -0.08823 -0.08845 1.76463 A19 1.93420 0.00032 0.00001 -0.01870 -0.02538 1.90882 A20 2.19292 0.00054 -0.00001 0.02831 0.02138 2.21430 A21 2.15575 -0.00082 0.00001 -0.00446 -0.01100 2.14475 A22 2.01149 0.00069 0.00000 0.00576 0.00576 2.01725 A23 1.84686 -0.00076 0.00002 -0.04952 -0.04965 1.79721 A24 1.93047 -0.00008 0.00000 0.00591 0.00579 1.93626 A25 1.93048 0.00014 0.00000 0.00418 0.00405 1.93452 A26 1.92861 0.00030 -0.00001 0.01393 0.01378 1.94239 A27 1.92863 0.00024 -0.00001 0.01378 0.01360 1.94223 A28 1.89877 0.00015 -0.00001 0.01082 0.01071 1.90948 D1 -3.14156 0.00001 0.00000 0.00143 0.00146 -3.14010 D2 -1.02283 0.00026 -0.00002 0.04233 0.04265 -0.98017 D3 1.02251 -0.00026 0.00002 -0.03970 -0.04006 0.98245 D4 -1.04696 -0.00002 0.00000 -0.00124 -0.00127 -1.04823 D5 1.07177 0.00023 -0.00002 0.03966 0.03992 1.11169 D6 3.11711 -0.00029 0.00002 -0.04237 -0.04279 3.07432 D7 1.04740 0.00004 0.00000 0.00481 0.00490 1.05229 D8 -3.11706 0.00029 -0.00002 0.04570 0.04609 -3.07096 D9 -1.07172 -0.00023 0.00002 -0.03633 -0.03662 -1.10834 D10 -3.13377 -0.00012 -0.00001 0.01799 0.01807 -3.11570 D11 -1.02204 0.00026 -0.00003 0.05122 0.05172 -0.97031 D12 1.02903 -0.00015 0.00001 -0.02800 -0.02855 1.00048 D13 1.02238 -0.00051 0.00001 -0.03336 -0.03316 0.98922 D14 3.13412 -0.00013 0.00000 -0.00013 0.00049 3.13460 D15 -1.09800 -0.00054 0.00004 -0.07934 -0.07979 -1.17779 D16 -1.00566 0.00029 -0.00004 0.07163 0.07155 -0.93412 D17 1.10607 0.00066 -0.00005 0.10486 0.10520 1.21127 D18 -3.12605 0.00025 -0.00001 0.02564 0.02492 -3.10113 D19 -3.07482 -0.00084 -0.00008 -0.15304 -0.15348 3.05489 D20 0.03996 0.00067 0.00011 0.05747 0.05780 0.09776 D21 1.06991 -0.00137 -0.00005 -0.20613 -0.20590 0.86400 D22 -2.09850 0.00013 0.00013 0.00438 0.00537 -2.09313 D23 -0.92825 -0.00020 -0.00011 -0.08921 -0.09011 -1.01836 D24 2.18653 0.00130 0.00008 0.12130 0.12117 2.30770 D25 3.12975 0.00084 0.00014 0.03484 0.03289 -3.12055 D26 0.01429 -0.00065 -0.00004 -0.17094 -0.16888 -0.15459 D27 3.14035 0.00001 0.00000 -0.00895 -0.00892 3.13143 D28 -1.05372 -0.00012 0.00001 -0.01850 -0.01846 -1.07218 D29 1.05120 0.00011 0.00000 0.00174 0.00167 1.05287 Item Value Threshold Converged? Maximum Force 0.004674 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.294422 0.001800 NO RMS Displacement 0.090677 0.001200 NO Predicted change in Energy=-8.793178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084388 -0.037982 0.008800 2 6 0 0.007191 0.007300 1.532794 3 6 0 1.360760 0.085404 2.229881 4 6 0 1.327042 0.097034 3.763831 5 8 0 2.604567 0.057462 4.245263 6 6 0 2.726119 0.036122 5.657839 7 1 0 3.803835 -0.004784 5.809918 8 1 0 2.295472 0.941385 6.101914 9 1 0 2.230963 -0.847171 6.078715 10 8 0 0.342633 -0.044834 4.478189 11 1 0 2.024851 -0.740949 1.931271 12 1 0 1.948147 0.957166 1.905350 13 1 0 -0.617119 0.846947 1.869711 14 1 0 -0.546500 -0.855836 1.927207 15 1 0 -0.912418 -0.092076 -0.444777 16 1 0 0.575000 0.849584 -0.415923 17 1 0 0.644285 -0.909764 -0.359148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526619 0.000000 3 C 2.564673 1.524526 0.000000 4 C 3.957610 2.593760 1.534365 0.000000 5 O 4.930317 3.755844 2.368459 1.365801 0.000000 6 C 6.236655 4.940587 3.690194 2.355502 1.417957 7 H 6.891179 5.719129 4.335137 3.214240 1.972375 8 H 6.555462 5.194767 4.074191 2.667848 2.079426 9 H 6.488947 5.132318 4.054686 2.658436 2.078338 10 O 4.476848 2.964893 2.471524 1.224538 2.276195 11 H 2.820541 2.188518 1.101383 2.132471 2.515569 12 H 2.839158 2.192796 1.100142 2.139989 2.591437 13 H 2.176741 1.099220 2.149808 2.815994 4.079925 14 H 2.178805 1.098699 2.148298 2.791292 4.017054 15 H 1.096486 2.183195 3.514631 4.771093 5.864130 16 H 1.099483 2.197577 2.863856 4.313032 5.145216 17 H 1.099488 2.196893 2.864746 4.298693 5.096943 6 7 8 9 10 6 C 0.000000 7 H 1.089161 0.000000 8 H 1.096431 1.804344 0.000000 9 H 1.096597 1.804382 1.789869 0.000000 10 O 2.660664 3.708776 2.724461 2.602156 0.000000 11 H 3.870778 4.330199 4.505302 4.153921 3.130690 12 H 3.941413 4.428834 4.210942 4.555501 3.193928 13 H 5.117088 5.982934 5.138448 5.356988 2.918999 14 H 5.042146 5.892804 5.360502 4.994937 2.820601 15 H 7.106146 7.834020 7.363271 7.280588 5.080647 16 H 6.494584 7.065155 6.741710 6.913864 4.980593 17 H 6.436837 6.989930 6.920874 6.630803 4.923304 11 12 13 14 15 11 H 0.000000 12 H 1.700044 0.000000 13 H 3.083052 2.567880 0.000000 14 H 2.573920 3.083945 1.705216 0.000000 15 H 3.833300 3.847965 2.515119 2.518637 0.000000 16 H 3.184523 2.699151 2.577843 3.107487 1.760673 17 H 2.679642 3.211454 3.105638 2.578429 1.760474 16 17 16 H 0.000000 17 H 1.761627 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272951 -0.310971 0.044526 2 6 0 -1.931265 0.414636 -0.018226 3 6 0 -0.717431 -0.507306 -0.046675 4 6 0 0.651689 0.184818 -0.074096 5 8 0 1.637069 -0.756827 0.013896 6 6 0 2.963434 -0.255642 0.026994 7 1 0 3.565478 -1.159377 0.111126 8 1 0 3.186606 0.286581 -0.899477 9 1 0 3.120945 0.408838 0.885004 10 8 0 0.869693 1.386106 0.020115 11 1 0 -0.707873 -1.200347 0.809273 12 1 0 -0.748334 -1.212820 -0.890243 13 1 0 -1.888972 1.087819 -0.886166 14 1 0 -1.822702 1.119600 0.817466 15 1 0 -4.112903 0.393637 0.061495 16 1 0 -3.435854 -0.973194 -0.817905 17 1 0 -3.371345 -0.938178 0.942192 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0735797 1.1696331 1.0481192 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.7620919795 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.20D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000951 -0.000490 0.002389 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.012603213 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0096 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 0.001986580 -0.000190025 -0.006150219 2 6 -0.009638518 0.000838239 0.011163053 3 6 0.011278110 0.005842970 0.002726381 4 6 -0.008257812 -0.027005279 0.002886817 5 8 -0.013557818 0.009656381 -0.014134088 6 6 0.002590819 -0.001969344 0.005890480 7 1 0.000539992 0.000168371 0.006649430 8 1 0.001057396 -0.001705478 0.000518821 9 1 0.001131802 0.001914296 0.000413987 10 8 0.016094380 0.012028126 -0.014058775 11 1 -0.004363191 -0.003119991 0.002742452 12 1 -0.004349558 0.003461480 0.000185155 13 1 0.002891424 0.003135002 -0.003460273 14 1 0.003316184 -0.003270608 -0.003259874 15 1 -0.000517414 0.000041278 0.002186342 16 1 -0.000110858 -0.000039742 0.002877693 17 1 -0.000091519 0.000214324 0.002822619 ------------------------------------------------------------------- Cartesian Forces: Max 0.027005279 RMS 0.007089213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022532480 RMS 0.004466142 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 4.13D-03 DEPred=-8.79D-04 R=-4.70D+00 Trust test=-4.70D+00 RLast= 4.42D-01 DXMaxT set to 1.28D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85470. Iteration 1 RMS(Cart)= 0.07740006 RMS(Int)= 0.00293875 Iteration 2 RMS(Cart)= 0.00495542 RMS(Int)= 0.00018418 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00018414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88489 -0.00167 0.01347 0.00000 0.01347 2.89836 R2 2.07206 -0.00044 -0.00180 0.00000 -0.00180 2.07026 R3 2.07772 -0.00119 -0.00465 0.00000 -0.00465 2.07307 R4 2.07773 -0.00116 -0.00460 0.00000 -0.00460 2.07313 R5 2.88094 -0.00095 0.01565 0.00000 0.01565 2.89659 R6 2.07722 -0.00031 -0.00640 0.00000 -0.00640 2.07082 R7 2.07624 -0.00027 -0.00604 0.00000 -0.00604 2.07020 R8 2.89953 -0.01187 -0.03194 0.00000 -0.03194 2.86759 R9 2.08131 -0.00103 -0.00550 0.00000 -0.00550 2.07581 R10 2.07897 0.00037 -0.00432 0.00000 -0.00432 2.07465 R11 2.58099 -0.00818 -0.02544 0.00000 -0.02544 2.55555 R12 2.31404 -0.02253 -0.02423 0.00000 -0.02423 2.28981 R13 2.67955 0.01391 0.03301 0.00000 0.03301 2.71256 R14 2.05822 0.00145 0.00251 0.00000 0.00251 2.06073 R15 2.07195 -0.00161 -0.00589 0.00000 -0.00589 2.06606 R16 2.07227 -0.00189 -0.00612 0.00000 -0.00612 2.06614 A1 1.94813 -0.00184 -0.00962 0.00000 -0.00961 1.93853 A2 1.96519 -0.00260 -0.02138 0.00000 -0.02135 1.94384 A3 1.96421 -0.00253 -0.02090 0.00000 -0.02087 1.94335 A4 1.86052 0.00249 0.01844 0.00000 0.01846 1.87897 A5 1.86021 0.00247 0.01865 0.00000 0.01866 1.87887 A6 1.85831 0.00269 0.01886 0.00000 0.01891 1.87722 A7 1.99664 -0.00321 -0.03652 0.00000 -0.03638 1.96025 A8 1.93623 -0.00053 -0.01530 0.00000 -0.01525 1.92098 A9 1.93965 -0.00051 -0.01739 0.00000 -0.01734 1.92231 A10 1.90179 0.00135 0.00179 0.00000 0.00193 1.90372 A11 1.90027 0.00119 0.00290 0.00000 0.00305 1.90332 A12 1.77607 0.00242 0.07378 0.00000 0.07378 1.84985 A13 2.02417 -0.00668 -0.04765 0.00000 -0.04748 1.97670 A14 1.95297 0.00112 -0.01879 0.00000 -0.01878 1.93419 A15 1.96033 -0.00070 -0.02180 0.00000 -0.02174 1.93859 A16 1.86501 0.00141 0.01597 0.00000 0.01616 1.88117 A17 1.87616 0.00359 0.01034 0.00000 0.01058 1.88674 A18 1.76463 0.00268 0.07560 0.00000 0.07564 1.84027 A19 1.90882 0.00523 0.02169 0.00000 0.02252 1.93134 A20 2.21430 -0.00371 -0.01827 0.00000 -0.01744 2.19686 A21 2.14475 -0.00006 0.00940 0.00000 0.01023 2.15498 A22 2.01725 0.00036 -0.00492 0.00000 -0.00492 2.01233 A23 1.79721 0.00990 0.04243 0.00000 0.04245 1.83967 A24 1.93626 -0.00002 -0.00495 0.00000 -0.00493 1.93133 A25 1.93452 0.00002 -0.00346 0.00000 -0.00344 1.93108 A26 1.94239 -0.00381 -0.01178 0.00000 -0.01176 1.93063 A27 1.94223 -0.00343 -0.01162 0.00000 -0.01160 1.93063 A28 1.90948 -0.00213 -0.00915 0.00000 -0.00914 1.90034 D1 -3.14010 -0.00007 -0.00124 0.00000 -0.00125 -3.14135 D2 -0.98017 -0.00114 -0.03645 0.00000 -0.03650 -1.01667 D3 0.98245 0.00121 0.03424 0.00000 0.03429 1.01674 D4 -1.04823 0.00003 0.00109 0.00000 0.00109 -1.04714 D5 1.11169 -0.00104 -0.03412 0.00000 -0.03416 1.07754 D6 3.07432 0.00131 0.03657 0.00000 0.03663 3.11095 D7 1.05229 -0.00019 -0.00419 0.00000 -0.00420 1.04810 D8 -3.07096 -0.00126 -0.03940 0.00000 -0.03945 -3.11041 D9 -1.10834 0.00109 0.03130 0.00000 0.03134 -1.07700 D10 -3.11570 0.00044 -0.01545 0.00000 -0.01546 -3.13115 D11 -0.97031 -0.00200 -0.04421 0.00000 -0.04427 -1.01459 D12 1.00048 0.00159 0.02441 0.00000 0.02448 1.02495 D13 0.98922 0.00243 0.02834 0.00000 0.02832 1.01754 D14 3.13460 -0.00001 -0.00042 0.00000 -0.00049 3.13411 D15 -1.17779 0.00358 0.06820 0.00000 0.06826 -1.10954 D16 -0.93412 -0.00164 -0.06115 0.00000 -0.06115 -0.99527 D17 1.21127 -0.00408 -0.08991 0.00000 -0.08996 1.12130 D18 -3.10113 -0.00049 -0.02130 0.00000 -0.02121 -3.12234 D19 3.05489 0.00484 0.13118 0.00000 0.13126 -3.09704 D20 0.09776 -0.00399 -0.04940 0.00000 -0.04946 0.04830 D21 0.86400 0.00702 0.17598 0.00000 0.17599 1.03999 D22 -2.09313 -0.00181 -0.00459 0.00000 -0.00473 -2.09785 D23 -1.01836 0.00188 0.07701 0.00000 0.07714 -0.94121 D24 2.30770 -0.00695 -0.10356 0.00000 -0.10358 2.20412 D25 -3.12055 -0.00245 -0.02811 0.00000 -0.02788 3.13476 D26 -0.15459 0.00545 0.14434 0.00000 0.14412 -0.01047 D27 3.13143 0.00021 0.00762 0.00000 0.00762 3.13905 D28 -1.07218 0.00134 0.01578 0.00000 0.01577 -1.05641 D29 1.05287 -0.00137 -0.00143 0.00000 -0.00142 1.05145 Item Value Threshold Converged? Maximum Force 0.022532 0.000450 NO RMS Force 0.004466 0.000300 NO Maximum Displacement 0.252037 0.001800 NO RMS Displacement 0.077568 0.001200 NO Predicted change in Energy=-7.364251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069105 -0.002500 0.031676 2 6 0 0.009416 0.001116 1.564256 3 6 0 1.403683 0.012668 2.200962 4 6 0 1.369699 0.001873 3.718004 5 8 0 2.622106 0.069068 4.223752 6 6 0 2.705498 0.074226 5.656743 7 1 0 3.770502 0.128588 5.884743 8 1 0 2.178603 0.938170 6.070643 9 1 0 2.269078 -0.838415 6.071532 10 8 0 0.373890 -0.061624 4.405455 11 1 0 1.990192 -0.856039 1.872336 12 1 0 1.977463 0.891484 1.878854 13 1 0 -0.552407 0.873521 1.916550 14 1 0 -0.540005 -0.876372 1.922416 15 1 0 -0.937061 -0.010518 -0.401635 16 1 0 0.588835 0.884878 -0.350291 17 1 0 0.600619 -0.885114 -0.345163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533747 0.000000 3 C 2.546985 1.532810 0.000000 4 C 3.909038 2.547352 1.517461 0.000000 5 O 4.908812 3.728764 2.362079 1.352338 0.000000 6 C 6.212716 4.901291 3.693364 2.355484 1.435425 7 H 6.926465 5.729626 4.380127 3.236459 2.020209 8 H 6.465599 5.088317 4.053578 2.658175 2.088790 9 H 6.482168 5.111401 4.056423 2.655949 2.088647 10 O 4.384784 2.865168 2.434293 1.211717 2.259330 11 H 2.794126 2.180161 1.098472 2.127795 2.604667 12 H 2.802340 2.182873 1.097858 2.131491 2.567192 13 H 2.169434 1.095832 2.155979 2.774797 4.005978 14 H 2.170154 1.095503 2.155436 2.764493 4.023549 15 H 1.095532 2.181898 3.500446 4.721516 5.836797 16 H 1.097022 2.186836 2.816668 4.235619 5.071647 17 H 1.097052 2.186505 2.816678 4.229368 5.086438 6 7 8 9 10 6 C 0.000000 7 H 1.090491 0.000000 8 H 1.093312 1.795584 0.000000 9 H 1.093356 1.795622 1.778887 0.000000 10 O 2.649637 3.709642 2.651308 2.640257 0.000000 11 H 3.962170 4.498710 4.569515 4.208484 3.108089 12 H 3.933242 4.454676 4.196872 4.544902 3.140632 13 H 5.024128 5.915151 4.971829 5.306164 2.815523 14 H 5.038068 5.940576 5.281210 5.010744 2.768483 15 H 7.069608 7.854873 7.245533 7.270944 4.982902 16 H 6.420427 7.040641 6.615028 6.858044 4.853780 17 H 6.432241 7.063106 6.853975 6.630227 4.826791 11 12 13 14 15 11 H 0.000000 12 H 1.747581 0.000000 13 H 3.075409 2.530215 0.000000 14 H 2.530775 3.076501 1.749947 0.000000 15 H 3.801929 3.809027 2.510670 2.511687 0.000000 16 H 3.151931 2.626294 2.537938 3.088928 1.769951 17 H 2.617072 3.162001 3.088303 2.538310 1.769906 16 17 16 H 0.000000 17 H 1.770039 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249108 -0.292652 -0.002280 2 6 0 -1.896703 0.430359 -0.027477 3 6 0 -0.714698 -0.544298 0.021664 4 6 0 0.634811 0.149551 0.012311 5 8 0 1.637629 -0.757662 0.000512 6 6 0 2.962995 -0.206745 -0.017991 7 1 0 3.633979 -1.066355 -0.022789 8 1 0 3.114126 0.404585 -0.911728 9 1 0 3.135787 0.411588 0.867014 10 8 0 0.817347 1.347423 0.018484 11 1 0 -0.763132 -1.171679 0.922046 12 1 0 -0.744467 -1.243835 -0.823945 13 1 0 -1.816155 1.045726 -0.930629 14 1 0 -1.823850 1.123704 0.817563 15 1 0 -4.078559 0.422120 -0.038379 16 1 0 -3.356242 -0.970220 -0.858365 17 1 0 -3.365082 -0.891016 0.909879 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3144067 1.1862474 1.0656601 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4422566004 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000086 0.000331 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001019 0.000403 -0.002058 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016859691 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0093 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 -0.000042110 -0.000004827 0.001247482 2 6 0.001618501 0.000029934 -0.000813088 3 6 -0.002001646 -0.000215748 -0.000498983 4 6 -0.000526507 -0.000155250 -0.002257537 5 8 0.000556525 0.000443665 0.000393828 6 6 0.000611141 -0.000384392 0.000222075 7 1 -0.000037665 0.000020676 0.000480117 8 1 -0.000030266 0.000054893 0.000090844 9 1 0.000018708 0.000019250 0.000165457 10 8 -0.000240085 0.000193016 0.000362516 11 1 0.000365723 -0.000092824 0.000090692 12 1 0.000265785 0.000103856 0.000173705 13 1 -0.000310026 0.000155177 0.000182902 14 1 -0.000289851 -0.000176101 0.000187297 15 1 -0.000002552 0.000005764 0.000077639 16 1 0.000021662 0.000000426 -0.000051104 17 1 0.000022663 0.000002486 -0.000053840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257537 RMS 0.000574783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001547516 RMS 0.000376427 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00369 0.00391 Eigenvalues --- 0.03434 0.03651 0.04244 0.04958 0.05078 Eigenvalues --- 0.05373 0.05403 0.08206 0.08997 0.09873 Eigenvalues --- 0.10335 0.12153 0.13228 0.15571 0.15998 Eigenvalues --- 0.16000 0.16018 0.16030 0.16839 0.21374 Eigenvalues --- 0.21993 0.23632 0.24978 0.26259 0.27761 Eigenvalues --- 0.28520 0.29605 0.34398 0.34622 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34839 0.35708 0.37261 0.85404 RFO step: Lambda=-8.85013857D-05 EMin= 2.34174616D-03 Quartic linear search produced a step of -0.00247. Iteration 1 RMS(Cart)= 0.03745095 RMS(Int)= 0.00072163 Iteration 2 RMS(Cart)= 0.00107481 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89836 -0.00122 0.00001 -0.00472 -0.00471 2.89365 R2 2.07026 -0.00003 0.00000 0.00003 0.00002 2.07028 R3 2.07307 0.00003 0.00000 0.00035 0.00034 2.07342 R4 2.07313 0.00003 0.00000 0.00034 0.00034 2.07347 R5 2.89659 -0.00125 0.00001 -0.00503 -0.00503 2.89156 R6 2.07082 0.00034 0.00000 0.00128 0.00128 2.07210 R7 2.07020 0.00035 0.00000 0.00127 0.00127 2.07147 R8 2.86759 -0.00055 -0.00001 -0.00048 -0.00050 2.86709 R9 2.07581 0.00024 0.00000 0.00098 0.00097 2.07678 R10 2.07465 0.00017 0.00000 0.00074 0.00073 2.07539 R11 2.55555 0.00155 -0.00001 0.00542 0.00541 2.56096 R12 2.28981 0.00039 -0.00001 0.00139 0.00138 2.29119 R13 2.71256 0.00099 0.00001 0.00084 0.00086 2.71342 R14 2.06073 0.00006 0.00000 0.00004 0.00004 2.06077 R15 2.06606 0.00009 0.00000 0.00059 0.00059 2.06665 R16 2.06614 0.00004 0.00000 0.00045 0.00045 2.06659 A1 1.93853 -0.00013 0.00000 -0.00036 -0.00036 1.93817 A2 1.94384 0.00007 -0.00001 0.00170 0.00169 1.94552 A3 1.94335 0.00008 -0.00001 0.00173 0.00172 1.94507 A4 1.87897 0.00002 0.00001 -0.00103 -0.00102 1.87795 A5 1.87887 0.00002 0.00001 -0.00098 -0.00097 1.87790 A6 1.87722 -0.00006 0.00001 -0.00127 -0.00126 1.87596 A7 1.96025 0.00001 -0.00002 0.00239 0.00237 1.96262 A8 1.92098 0.00001 -0.00001 0.00118 0.00117 1.92215 A9 1.92231 0.00002 -0.00001 0.00132 0.00131 1.92362 A10 1.90372 0.00003 0.00000 0.00040 0.00039 1.90412 A11 1.90332 0.00001 0.00000 0.00014 0.00013 1.90345 A12 1.84985 -0.00010 0.00003 -0.00591 -0.00588 1.84397 A13 1.97670 -0.00037 -0.00002 0.00088 0.00086 1.97756 A14 1.93419 0.00030 -0.00001 0.00384 0.00383 1.93801 A15 1.93859 0.00031 -0.00001 0.00355 0.00354 1.94213 A16 1.88117 -0.00001 0.00001 -0.00171 -0.00171 1.87946 A17 1.88674 -0.00008 0.00000 -0.00242 -0.00242 1.88432 A18 1.84027 -0.00015 0.00003 -0.00480 -0.00478 1.83549 A19 1.93134 0.00092 0.00001 0.00258 0.00258 1.93393 A20 2.19686 -0.00027 -0.00001 0.00054 0.00053 2.19738 A21 2.15498 -0.00065 0.00000 -0.00311 -0.00311 2.15188 A22 2.01233 0.00056 0.00000 0.00128 0.00128 2.01361 A23 1.83967 0.00071 0.00002 0.00156 0.00158 1.84125 A24 1.93133 -0.00009 0.00000 -0.00041 -0.00041 1.93092 A25 1.93108 0.00012 0.00000 0.00088 0.00088 1.93196 A26 1.93063 -0.00027 0.00000 -0.00072 -0.00072 1.92990 A27 1.93063 -0.00028 0.00000 -0.00052 -0.00052 1.93011 A28 1.90034 -0.00017 0.00000 -0.00075 -0.00075 1.89959 D1 -3.14135 0.00000 0.00000 0.00046 0.00046 -3.14089 D2 -1.01667 0.00005 -0.00002 0.00343 0.00342 -1.01326 D3 1.01674 -0.00004 0.00001 -0.00229 -0.00228 1.01446 D4 -1.04714 -0.00001 0.00000 0.00005 0.00005 -1.04709 D5 1.07754 0.00004 -0.00001 0.00303 0.00301 1.08055 D6 3.11095 -0.00006 0.00002 -0.00269 -0.00268 3.10827 D7 1.04810 0.00001 0.00000 0.00077 0.00077 1.04887 D8 -3.11041 0.00006 -0.00002 0.00374 0.00373 -3.10668 D9 -1.07700 -0.00004 0.00001 -0.00198 -0.00196 -1.07897 D10 -3.13115 -0.00003 -0.00001 -0.00121 -0.00121 -3.13237 D11 -1.01459 -0.00009 -0.00002 0.00001 -0.00001 -1.01459 D12 1.02495 0.00011 0.00001 -0.00133 -0.00132 1.02363 D13 1.01754 -0.00008 0.00001 -0.00458 -0.00457 1.01297 D14 3.13411 -0.00013 0.00000 -0.00337 -0.00337 3.13075 D15 -1.10954 0.00006 0.00003 -0.00471 -0.00468 -1.11422 D16 -0.99527 0.00001 -0.00003 0.00216 0.00214 -0.99313 D17 1.12130 -0.00004 -0.00004 0.00338 0.00334 1.12465 D18 -3.12234 0.00015 -0.00001 0.00204 0.00203 -3.12032 D19 -3.09704 -0.00002 0.00005 -0.01102 -0.01097 -3.10801 D20 0.04830 -0.00002 -0.00002 -0.01412 -0.01414 0.03415 D21 1.03999 -0.00014 0.00007 -0.01526 -0.01518 1.02481 D22 -2.09785 -0.00014 0.00000 -0.01836 -0.01836 -2.11621 D23 -0.94121 0.00007 0.00003 -0.00764 -0.00762 -0.94883 D24 2.20412 0.00007 -0.00004 -0.01074 -0.01079 2.19333 D25 3.13476 0.00031 -0.00001 0.07684 0.07683 -3.07160 D26 -0.01047 0.00031 0.00006 0.07986 0.07992 0.06944 D27 3.13905 0.00005 0.00000 0.00347 0.00347 -3.14066 D28 -1.05641 0.00009 0.00001 0.00332 0.00333 -1.05308 D29 1.05145 -0.00010 0.00000 0.00270 0.00269 1.05414 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.138867 0.001800 NO RMS Displacement 0.037478 0.001200 NO Predicted change in Energy=-4.485618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069360 -0.023345 0.032168 2 6 0 0.010940 0.006839 1.562008 3 6 0 1.401724 0.034387 2.199439 4 6 0 1.366654 0.051698 3.716133 5 8 0 2.620558 0.118320 4.225895 6 6 0 2.707157 0.049563 5.657510 7 1 0 3.770715 0.117624 5.888658 8 1 0 2.160237 0.877724 6.116898 9 1 0 2.293405 -0.893749 6.024823 10 8 0 0.369519 0.011861 4.404727 11 1 0 1.995295 -0.836913 1.889145 12 1 0 1.976635 0.907921 1.863936 13 1 0 -0.556383 0.881874 1.900815 14 1 0 -0.537669 -0.864782 1.937385 15 1 0 -0.937279 -0.041975 -0.399748 16 1 0 0.585558 0.858511 -0.367488 17 1 0 0.602789 -0.910551 -0.331471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531252 0.000000 3 C 2.544718 1.530150 0.000000 4 C 3.906430 2.545629 1.517198 0.000000 5 O 4.910807 3.730795 2.366247 1.355201 0.000000 6 C 6.213514 4.903524 3.696301 2.359216 1.435879 7 H 6.929529 5.733069 4.385132 3.240944 2.021792 8 H 6.496739 5.111256 4.078362 2.660031 2.089134 9 H 6.451038 5.092879 4.036098 2.661350 2.089845 10 O 4.382990 2.865249 2.435005 1.212447 2.260640 11 H 2.796334 2.180963 1.098986 2.126664 2.600735 12 H 2.803628 2.183361 1.098247 2.129748 2.572345 13 H 2.168598 1.096509 2.154436 2.771758 4.010233 14 H 2.169412 1.096177 2.153700 2.762305 4.022209 15 H 1.095545 2.179446 3.497505 4.717770 5.837848 16 H 1.097204 2.185975 2.816811 4.235211 5.078216 17 H 1.097231 2.185670 2.817217 4.229954 5.089161 6 7 8 9 10 6 C 0.000000 7 H 1.090512 0.000000 8 H 1.093622 1.795406 0.000000 9 H 1.093593 1.795511 1.778855 0.000000 10 O 2.652440 3.712327 2.624484 2.673234 0.000000 11 H 3.936135 4.478768 4.565202 4.146797 3.113151 12 H 3.957480 4.476794 4.257030 4.545254 3.137095 13 H 5.045413 5.933864 5.015515 5.318042 2.807809 14 H 5.020384 5.927888 5.270991 4.972220 2.771149 15 H 7.069700 7.857145 7.273728 7.241405 4.979316 16 H 6.438647 7.059285 6.672873 6.844618 4.851548 17 H 6.420131 7.055701 6.870592 6.577305 4.830821 11 12 13 14 15 11 H 0.000000 12 H 1.745116 0.000000 13 H 3.076593 2.533421 0.000000 14 H 2.533577 3.077271 1.747139 0.000000 15 H 3.804069 3.810179 2.508220 2.509759 0.000000 16 H 3.155030 2.629979 2.539641 3.089307 1.769449 17 H 2.622143 3.164508 3.088620 2.539774 1.769434 16 17 16 H 0.000000 17 H 1.769513 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248467 -0.292310 0.017549 2 6 0 -1.897594 0.428087 -0.012481 3 6 0 -0.716306 -0.544372 0.002934 4 6 0 0.632759 0.149632 -0.013537 5 8 0 1.639984 -0.756617 -0.041486 6 6 0 2.964444 -0.206884 0.031652 7 1 0 3.637945 -1.063827 -0.003853 8 1 0 3.150598 0.463479 -0.812130 9 1 0 3.100502 0.350837 0.962449 10 8 0 0.815910 1.348120 -0.003080 11 1 0 -0.748603 -1.190354 0.891435 12 1 0 -0.754353 -1.231210 -0.853192 13 1 0 -1.828131 1.062837 -0.903884 14 1 0 -1.812166 1.108658 0.842580 15 1 0 -4.076966 0.424387 0.005120 16 1 0 -3.369745 -0.954628 -0.848756 17 1 0 -3.355247 -0.907117 0.920060 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3134653 1.1856056 1.0651728 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.3632506615 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005031 0.000006 -0.000118 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016781663 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0094 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 -0.000021463 -0.000042616 -0.000142094 2 6 -0.000098816 0.000238310 0.000423251 3 6 0.000205273 0.000126789 0.000281977 4 6 -0.000301462 0.001168315 0.000339610 5 8 -0.000499137 -0.002126021 -0.000740013 6 6 -0.000146712 0.001788916 0.000137423 7 1 -0.000003620 -0.000099192 0.000243472 8 1 0.000172854 -0.000203249 0.000149199 9 1 -0.000018183 -0.000057722 -0.000131814 10 8 0.000768871 -0.000913986 -0.000729349 11 1 -0.000146136 -0.000058210 0.000145893 12 1 -0.000088808 0.000236538 0.000008532 13 1 0.000107006 0.000114178 -0.000112461 14 1 0.000087725 -0.000181675 -0.000132531 15 1 -0.000018751 -0.000001018 0.000051766 16 1 -0.000002637 -0.000011588 0.000113478 17 1 0.000003995 0.000022230 0.000093661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126021 RMS 0.000503073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527453 RMS 0.000322041 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 DE= 7.80D-05 DEPred=-4.49D-05 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.17D-01 DXMaxT set to 6.39D-02 ITU= -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.00369 0.02107 Eigenvalues --- 0.03408 0.03601 0.03740 0.04956 0.05050 Eigenvalues --- 0.05356 0.05399 0.08146 0.08556 0.09870 Eigenvalues --- 0.10358 0.12179 0.13243 0.15226 0.15996 Eigenvalues --- 0.16000 0.16018 0.16166 0.16941 0.21116 Eigenvalues --- 0.21969 0.23423 0.24740 0.26002 0.26501 Eigenvalues --- 0.28516 0.28963 0.34331 0.34510 0.34804 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34852 0.35558 0.37163 0.84837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.47684655D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26632 0.73368 Iteration 1 RMS(Cart)= 0.03187654 RMS(Int)= 0.00063558 Iteration 2 RMS(Cart)= 0.00090085 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89365 -0.00012 0.00346 -0.00485 -0.00139 2.89226 R2 2.07028 0.00000 -0.00002 0.00002 0.00000 2.07028 R3 2.07342 -0.00005 -0.00025 0.00024 -0.00001 2.07340 R4 2.07347 -0.00005 -0.00025 0.00024 -0.00001 2.07346 R5 2.89156 -0.00018 0.00369 -0.00510 -0.00141 2.89016 R6 2.07210 0.00000 -0.00094 0.00122 0.00028 2.07238 R7 2.07147 0.00006 -0.00093 0.00126 0.00033 2.07180 R8 2.86709 -0.00073 0.00037 -0.00237 -0.00201 2.86508 R9 2.07678 -0.00007 -0.00071 0.00089 0.00017 2.07696 R10 2.07539 0.00014 -0.00054 0.00081 0.00027 2.07565 R11 2.56096 -0.00062 -0.00397 0.00292 -0.00105 2.55991 R12 2.29119 -0.00102 -0.00101 -0.00012 -0.00113 2.29006 R13 2.71342 0.00033 -0.00063 0.00183 0.00120 2.71461 R14 2.06077 0.00004 -0.00003 0.00018 0.00015 2.06092 R15 2.06665 -0.00018 -0.00043 0.00032 -0.00011 2.06653 R16 2.06659 0.00001 -0.00033 0.00030 -0.00003 2.06656 A1 1.93817 -0.00003 0.00026 -0.00054 -0.00027 1.93790 A2 1.94552 -0.00012 -0.00124 0.00102 -0.00022 1.94530 A3 1.94507 -0.00008 -0.00126 0.00113 -0.00013 1.94494 A4 1.87795 0.00008 0.00075 -0.00050 0.00025 1.87821 A5 1.87790 0.00007 0.00071 -0.00043 0.00028 1.87818 A6 1.87596 0.00009 0.00092 -0.00079 0.00014 1.87609 A7 1.96262 0.00000 -0.00174 0.00156 -0.00017 1.96245 A8 1.92215 -0.00004 -0.00086 0.00062 -0.00024 1.92191 A9 1.92362 -0.00008 -0.00096 0.00055 -0.00041 1.92321 A10 1.90412 0.00000 -0.00029 0.00046 0.00018 1.90429 A11 1.90345 0.00001 -0.00010 0.00017 0.00008 1.90353 A12 1.84397 0.00011 0.00431 -0.00370 0.00062 1.84459 A13 1.97756 -0.00035 -0.00063 -0.00084 -0.00147 1.97608 A14 1.93801 0.00014 -0.00281 0.00374 0.00093 1.93895 A15 1.94213 -0.00002 -0.00260 0.00293 0.00033 1.94246 A16 1.87946 0.00006 0.00126 -0.00141 -0.00014 1.87931 A17 1.88432 0.00013 0.00178 -0.00235 -0.00057 1.88375 A18 1.83549 0.00008 0.00351 -0.00245 0.00106 1.83655 A19 1.93393 0.00008 -0.00190 0.00234 0.00044 1.93437 A20 2.19738 -0.00027 -0.00039 -0.00008 -0.00046 2.19692 A21 2.15188 0.00019 0.00228 -0.00226 0.00002 2.15189 A22 2.01361 -0.00013 -0.00094 0.00140 0.00046 2.01407 A23 1.84125 0.00036 -0.00116 0.00375 0.00259 1.84383 A24 1.93092 0.00040 0.00030 0.00018 0.00048 1.93140 A25 1.93196 -0.00039 -0.00065 0.00030 -0.00035 1.93161 A26 1.92990 -0.00016 0.00053 -0.00132 -0.00079 1.92912 A27 1.93011 -0.00014 0.00038 -0.00128 -0.00090 1.92921 A28 1.89959 -0.00006 0.00055 -0.00152 -0.00097 1.89862 D1 -3.14089 0.00000 -0.00033 0.00020 -0.00013 -3.14103 D2 -1.01326 -0.00003 -0.00251 0.00231 -0.00020 -1.01345 D3 1.01446 0.00004 0.00167 -0.00150 0.00017 1.01463 D4 -1.04709 0.00000 -0.00004 -0.00011 -0.00015 -1.04723 D5 1.08055 -0.00002 -0.00221 0.00200 -0.00021 1.08034 D6 3.10827 0.00004 0.00197 -0.00181 0.00016 3.10843 D7 1.04887 -0.00002 -0.00056 0.00035 -0.00021 1.04865 D8 -3.10668 -0.00005 -0.00274 0.00246 -0.00028 -3.10696 D9 -1.07897 0.00002 0.00144 -0.00135 0.00009 -1.07887 D10 -3.13237 0.00000 0.00089 -0.00213 -0.00124 -3.13360 D11 -1.01459 -0.00007 0.00001 -0.00179 -0.00179 -1.01638 D12 1.02363 0.00010 0.00097 -0.00064 0.00033 1.02396 D13 1.01297 0.00005 0.00335 -0.00429 -0.00094 1.01203 D14 3.13075 -0.00002 0.00247 -0.00396 -0.00149 3.12926 D15 -1.11422 0.00015 0.00343 -0.00280 0.00063 -1.11358 D16 -0.99313 -0.00009 -0.00157 -0.00024 -0.00181 -0.99494 D17 1.12465 -0.00016 -0.00245 0.00009 -0.00236 1.12228 D18 -3.12032 0.00001 -0.00149 0.00125 -0.00024 -3.12056 D19 -3.10801 0.00003 0.00805 -0.00883 -0.00079 -3.10880 D20 0.03415 0.00014 0.01038 -0.00883 0.00154 0.03570 D21 1.02481 0.00004 0.01114 -0.01203 -0.00090 1.02392 D22 -2.11621 0.00015 0.01347 -0.01203 0.00143 -2.11478 D23 -0.94883 -0.00014 0.00559 -0.00737 -0.00178 -0.95061 D24 2.19333 -0.00003 0.00792 -0.00737 0.00055 2.19388 D25 -3.07160 -0.00142 -0.05637 -0.01055 -0.06692 -3.13852 D26 0.06944 -0.00153 -0.05863 -0.01055 -0.06918 0.00026 D27 -3.14066 -0.00019 -0.00255 -0.00040 -0.00295 3.13958 D28 -1.05308 0.00004 -0.00244 0.00035 -0.00209 -1.05517 D29 1.05414 -0.00003 -0.00198 -0.00124 -0.00322 1.05092 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.101963 0.001800 NO RMS Displacement 0.031934 0.001200 NO Predicted change in Energy=-1.047667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067807 -0.006277 0.033447 2 6 0 0.012362 -0.000510 1.562948 3 6 0 1.403789 0.018220 2.197505 4 6 0 1.369673 0.013046 3.713247 5 8 0 2.623173 0.071630 4.223516 6 6 0 2.705365 0.068204 5.657670 7 1 0 3.769510 0.116854 5.891370 8 1 0 2.180911 0.931680 6.076280 9 1 0 2.263940 -0.844535 6.067498 10 8 0 0.373232 -0.038935 4.400981 11 1 0 1.997712 -0.848171 1.874099 12 1 0 1.977405 0.897721 1.875169 13 1 0 -0.555180 0.868702 1.916537 14 1 0 -0.534583 -0.878960 1.925108 15 1 0 -0.939769 -0.019138 -0.396494 16 1 0 0.582304 0.882472 -0.352891 17 1 0 0.601564 -0.886996 -0.345157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530517 0.000000 3 C 2.543344 1.529405 0.000000 4 C 3.903353 2.542885 1.516135 0.000000 5 O 4.908426 3.728291 2.365263 1.354647 0.000000 6 C 6.212419 4.901401 3.697207 2.359639 1.436512 7 H 6.930587 5.732815 4.387597 3.242563 2.024320 8 H 6.469993 5.093304 4.059953 2.661939 2.089981 9 H 6.475759 5.106168 4.057222 2.660386 2.090138 10 O 4.378322 2.861142 2.433232 1.211847 2.259636 11 H 2.796663 2.181045 1.099077 2.125698 2.599422 12 H 2.802805 2.183047 1.098389 2.128502 2.571804 13 H 2.167887 1.096658 2.154024 2.768641 4.007419 14 H 2.168601 1.096350 2.153234 2.760310 4.019667 15 H 1.095547 2.178604 3.496068 4.714290 5.835005 16 H 1.097197 2.185162 2.815367 4.231942 5.076033 17 H 1.097225 2.184921 2.815690 4.227376 5.087105 6 7 8 9 10 6 C 0.000000 7 H 1.090590 0.000000 8 H 1.093562 1.794932 0.000000 9 H 1.093576 1.795001 1.778176 0.000000 10 O 2.651338 3.712174 2.648854 2.645950 0.000000 11 H 3.956757 4.495443 4.567248 4.201843 3.111098 12 H 3.940221 4.466684 4.206175 4.548976 3.135350 13 H 5.026732 5.921783 4.979319 5.302179 2.803250 14 H 5.032535 5.937011 5.280583 4.999232 2.767619 15 H 7.067357 7.857037 7.248414 7.261420 4.973944 16 H 6.426295 7.052322 6.625120 6.857977 4.846854 17 H 6.432132 7.066673 6.858336 6.624760 4.826714 11 12 13 14 15 11 H 0.000000 12 H 1.746011 0.000000 13 H 3.076803 2.533089 0.000000 14 H 2.532996 3.077202 1.747804 0.000000 15 H 3.804167 3.809329 2.507246 2.508645 0.000000 16 H 3.155629 2.628838 2.538576 3.088585 1.769607 17 H 2.622181 3.163542 3.088008 2.538700 1.769611 16 17 16 H 0.000000 17 H 1.769590 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247086 -0.290597 0.000425 2 6 0 -1.895763 0.427745 -0.019443 3 6 0 -0.716603 -0.545657 0.014464 4 6 0 0.631548 0.147950 0.006516 5 8 0 1.639081 -0.757496 -0.004137 6 6 0 2.964726 -0.204128 -0.008394 7 1 0 3.640647 -1.059975 -0.014813 8 1 0 3.121527 0.415073 -0.896021 9 1 0 3.130146 0.408672 0.882123 10 8 0 0.813842 1.345995 0.011944 11 1 0 -0.757449 -1.185525 0.907141 12 1 0 -0.745922 -1.237619 -0.838054 13 1 0 -1.816209 1.056994 -0.914081 14 1 0 -1.818960 1.113114 0.832820 15 1 0 -4.074360 0.427172 -0.025059 16 1 0 -3.359704 -0.957803 -0.863284 17 1 0 -3.364034 -0.899964 0.905356 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3319465 1.1865727 1.0660892 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4768997572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003260 -0.000015 -0.000052 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016882278 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 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 -0.000056171 -0.000025447 -0.000455385 2 6 -0.000424865 0.000053631 0.000426752 3 6 0.000556816 -0.000175296 0.000134169 4 6 0.000311694 0.000011799 0.000319881 5 8 0.000073442 0.000049165 -0.000024100 6 6 -0.000262454 -0.000065431 -0.000030601 7 1 -0.000004440 0.000003553 -0.000110347 8 1 0.000028288 -0.000015118 -0.000056822 9 1 0.000035131 0.000028372 -0.000058823 10 8 -0.000213851 0.000044131 -0.000015144 11 1 -0.000143653 0.000030726 -0.000021994 12 1 -0.000144020 0.000089068 -0.000013153 13 1 0.000144903 -0.000001583 -0.000084834 14 1 0.000106906 -0.000034729 -0.000108213 15 1 0.000004665 -0.000001008 -0.000012715 16 1 -0.000006426 -0.000016785 0.000058684 17 1 -0.000005963 0.000024952 0.000052643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556816 RMS 0.000165581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359164 RMS 0.000097936 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 9 DE= -1.01D-04 DEPred=-1.05D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.0740D-01 2.8998D-01 Trust test= 9.60D-01 RLast= 9.67D-02 DXMaxT set to 1.07D-01 ITU= 1 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.00369 0.02213 Eigenvalues --- 0.03411 0.03632 0.04259 0.04918 0.05072 Eigenvalues --- 0.05363 0.05401 0.08248 0.08915 0.09876 Eigenvalues --- 0.10341 0.12179 0.13228 0.15512 0.16000 Eigenvalues --- 0.16007 0.16030 0.16164 0.16908 0.21292 Eigenvalues --- 0.21741 0.23591 0.25366 0.26030 0.27085 Eigenvalues --- 0.28500 0.28954 0.34395 0.34653 0.34804 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34822 0.34853 0.35888 0.39581 0.85443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.48162725D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76650 0.05888 0.17462 Iteration 1 RMS(Cart)= 0.00219253 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89226 0.00035 0.00115 0.00021 0.00136 2.89361 R2 2.07028 0.00000 -0.00001 -0.00002 -0.00003 2.07026 R3 2.07340 -0.00004 -0.00006 -0.00009 -0.00014 2.07326 R4 2.07346 -0.00004 -0.00006 -0.00009 -0.00015 2.07331 R5 2.89016 0.00027 0.00121 -0.00007 0.00114 2.89130 R6 2.07238 -0.00010 -0.00029 -0.00007 -0.00036 2.07203 R7 2.07180 -0.00006 -0.00030 0.00003 -0.00027 2.07154 R8 2.86508 0.00003 0.00056 -0.00045 0.00011 2.86518 R9 2.07696 -0.00010 -0.00021 -0.00011 -0.00032 2.07663 R10 2.07565 0.00000 -0.00019 0.00010 -0.00009 2.07556 R11 2.55991 -0.00023 -0.00070 0.00030 -0.00040 2.55952 R12 2.29006 0.00017 0.00002 0.00023 0.00025 2.29031 R13 2.71461 -0.00027 -0.00043 0.00003 -0.00040 2.71422 R14 2.06092 -0.00003 -0.00004 -0.00002 -0.00006 2.06085 R15 2.06653 -0.00005 -0.00008 -0.00009 -0.00017 2.06636 R16 2.06656 -0.00006 -0.00007 -0.00011 -0.00018 2.06638 A1 1.93790 0.00005 0.00013 0.00011 0.00024 1.93813 A2 1.94530 -0.00007 -0.00024 -0.00034 -0.00058 1.94472 A3 1.94494 -0.00005 -0.00027 -0.00024 -0.00051 1.94443 A4 1.87821 0.00002 0.00012 0.00020 0.00032 1.87852 A5 1.87818 0.00001 0.00010 0.00022 0.00032 1.87850 A6 1.87609 0.00004 0.00019 0.00008 0.00027 1.87636 A7 1.96245 0.00008 -0.00037 0.00006 -0.00032 1.96213 A8 1.92191 -0.00003 -0.00015 -0.00020 -0.00035 1.92156 A9 1.92321 -0.00007 -0.00013 -0.00044 -0.00058 1.92263 A10 1.90429 -0.00005 -0.00011 -0.00018 -0.00029 1.90401 A11 1.90353 -0.00002 -0.00004 -0.00003 -0.00007 1.90345 A12 1.84459 0.00009 0.00088 0.00085 0.00173 1.84632 A13 1.97608 -0.00007 0.00019 -0.00089 -0.00070 1.97539 A14 1.93895 -0.00006 -0.00089 0.00019 -0.00070 1.93825 A15 1.94246 -0.00007 -0.00070 -0.00043 -0.00112 1.94134 A16 1.87931 0.00009 0.00033 0.00058 0.00092 1.88023 A17 1.88375 0.00005 0.00056 -0.00027 0.00028 1.88403 A18 1.83655 0.00007 0.00059 0.00097 0.00156 1.83811 A19 1.93437 -0.00002 -0.00055 0.00071 0.00015 1.93452 A20 2.19692 -0.00014 0.00002 -0.00073 -0.00071 2.19621 A21 2.15189 0.00016 0.00054 0.00002 0.00056 2.15245 A22 2.01407 -0.00036 -0.00033 -0.00080 -0.00113 2.01294 A23 1.84383 -0.00016 -0.00088 0.00008 -0.00080 1.84304 A24 1.93140 -0.00002 -0.00004 -0.00003 -0.00008 1.93133 A25 1.93161 -0.00001 -0.00007 -0.00009 -0.00016 1.93145 A26 1.92912 0.00006 0.00031 -0.00008 0.00023 1.92935 A27 1.92921 0.00006 0.00030 -0.00008 0.00022 1.92943 A28 1.89862 0.00007 0.00036 0.00019 0.00055 1.89918 D1 -3.14103 0.00001 -0.00005 -0.00019 -0.00023 -3.14126 D2 -1.01345 -0.00002 -0.00055 -0.00052 -0.00107 -1.01452 D3 1.01463 0.00002 0.00036 0.00013 0.00049 1.01513 D4 -1.04723 0.00002 0.00002 -0.00009 -0.00007 -1.04730 D5 1.08034 -0.00002 -0.00048 -0.00042 -0.00090 1.07944 D6 3.10843 0.00003 0.00043 0.00023 0.00066 3.10909 D7 1.04865 -0.00001 -0.00008 -0.00038 -0.00046 1.04819 D8 -3.10696 -0.00004 -0.00059 -0.00071 -0.00130 -3.10826 D9 -1.07887 0.00001 0.00032 -0.00006 0.00027 -1.07861 D10 -3.13360 -0.00002 0.00050 -0.00154 -0.00104 -3.13464 D11 -1.01638 0.00001 0.00042 -0.00127 -0.00085 -1.01723 D12 1.02396 0.00002 0.00015 -0.00022 -0.00007 1.02390 D13 1.01203 0.00001 0.00102 -0.00119 -0.00018 1.01186 D14 3.12926 0.00003 0.00094 -0.00093 0.00001 3.12926 D15 -1.11358 0.00004 0.00067 0.00012 0.00079 -1.11279 D16 -0.99494 -0.00006 0.00005 -0.00209 -0.00204 -0.99698 D17 1.12228 -0.00003 -0.00003 -0.00182 -0.00186 1.12043 D18 -3.12056 -0.00002 -0.00030 -0.00077 -0.00107 -3.12163 D19 -3.10880 0.00000 0.00210 -0.00540 -0.00330 -3.11210 D20 0.03570 0.00000 0.00211 -0.00573 -0.00362 0.03208 D21 1.02392 0.00005 0.00286 -0.00547 -0.00261 1.02130 D22 -2.11478 0.00005 0.00287 -0.00580 -0.00293 -2.11771 D23 -0.95061 -0.00010 0.00175 -0.00674 -0.00500 -0.95561 D24 2.19388 -0.00010 0.00176 -0.00707 -0.00532 2.18856 D25 -3.13852 0.00005 0.00221 -0.00056 0.00165 -3.13687 D26 0.00026 0.00005 0.00220 -0.00024 0.00196 0.00222 D27 3.13958 0.00000 0.00008 0.00014 0.00022 3.13979 D28 -1.05517 -0.00003 -0.00009 0.00007 -0.00002 -1.05519 D29 1.05092 0.00003 0.00028 0.00023 0.00051 1.05143 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.011210 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.967008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067323 -0.006975 0.033470 2 6 0 0.012470 -0.001196 1.563711 3 6 0 1.404880 0.019256 2.197509 4 6 0 1.370790 0.015549 3.713312 5 8 0 2.624175 0.071420 4.223611 6 6 0 2.704639 0.066863 5.657651 7 1 0 3.768738 0.113562 5.891795 8 1 0 2.181374 0.931019 6.076113 9 1 0 2.261453 -0.845524 6.066100 10 8 0 0.373626 -0.033002 4.400483 11 1 0 1.998630 -0.847007 1.874021 12 1 0 1.976248 0.899722 1.873985 13 1 0 -0.555215 0.867770 1.917090 14 1 0 -0.532648 -0.880751 1.925517 15 1 0 -0.940295 -0.021314 -0.396290 16 1 0 0.580587 0.882554 -0.352499 17 1 0 0.602440 -0.886936 -0.344745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531235 0.000000 3 C 2.544172 1.530008 0.000000 4 C 3.903943 2.542852 1.516190 0.000000 5 O 4.909269 3.728451 2.365268 1.354437 0.000000 6 C 6.212270 4.900281 3.696515 2.358440 1.436302 7 H 6.930727 5.731931 4.386852 3.241227 2.023521 8 H 6.470130 5.092636 4.059289 2.660444 2.089675 9 H 6.473793 5.103168 4.055559 2.659011 2.089765 10 O 4.377820 2.859847 2.432964 1.211981 2.259902 11 H 2.797003 2.180945 1.098906 2.126306 2.599114 12 H 2.802426 2.182738 1.098339 2.128723 2.574226 13 H 2.168123 1.096469 2.154201 2.768066 4.007834 14 H 2.168708 1.096210 2.153604 2.760913 4.019129 15 H 1.095533 2.179397 3.497039 4.715008 5.835883 16 H 1.097121 2.185322 2.815543 4.231659 5.076906 17 H 1.097146 2.185133 2.815697 4.227608 5.086820 6 7 8 9 10 6 C 0.000000 7 H 1.090556 0.000000 8 H 1.093472 1.794974 0.000000 9 H 1.093479 1.795031 1.778375 0.000000 10 O 2.650295 3.711102 2.646701 2.645441 0.000000 11 H 3.955941 4.494273 4.566437 4.200310 3.112275 12 H 3.942123 4.469214 4.207248 4.549841 3.133938 13 H 5.025922 5.921459 4.978995 5.299366 2.800246 14 H 5.030589 5.934808 5.279761 4.995265 2.768658 15 H 7.067073 7.857048 7.248707 7.258994 4.973486 16 H 6.426418 7.053146 6.625098 6.856382 4.844783 17 H 6.430998 7.065471 6.857508 6.622158 4.826878 11 12 13 14 15 11 H 0.000000 12 H 1.746872 0.000000 13 H 3.076433 2.532031 0.000000 14 H 2.532027 3.076898 1.748687 0.000000 15 H 3.804387 3.809026 2.508084 2.509103 0.000000 16 H 3.155886 2.627812 2.537972 3.088349 1.769739 17 H 2.621805 3.162635 3.087889 2.538219 1.769743 16 17 16 H 0.000000 17 H 1.769642 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247416 -0.290070 0.000744 2 6 0 -1.895214 0.428197 -0.017159 3 6 0 -0.716227 -0.546492 0.012800 4 6 0 0.631962 0.147167 0.005284 5 8 0 1.639502 -0.757963 -0.004788 6 6 0 2.964239 -0.202955 -0.006437 7 1 0 3.640575 -1.058431 -0.012954 8 1 0 3.121508 0.417303 -0.893131 9 1 0 3.127501 0.408603 0.885212 10 8 0 0.813395 1.345481 0.010265 11 1 0 -0.757294 -1.188466 0.903742 12 1 0 -0.747433 -1.234867 -0.842486 13 1 0 -1.815840 1.059722 -0.909975 14 1 0 -1.818094 1.109694 0.837996 15 1 0 -4.074606 0.427879 -0.021585 16 1 0 -3.360080 -0.953893 -0.865467 17 1 0 -3.363487 -0.902776 0.903434 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3335906 1.1866912 1.0662131 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4856358458 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000492 -0.000001 -0.000014 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.016884505 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0093 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 -0.000006291 -0.000011959 -0.000038273 2 6 -0.000046769 0.000044433 0.000032484 3 6 0.000035402 -0.000118339 0.000004030 4 6 0.000045986 0.000013435 0.000052640 5 8 -0.000088639 -0.000017954 -0.000028114 6 6 -0.000005150 -0.000000433 0.000013012 7 1 0.000006281 0.000001485 0.000003614 8 1 0.000003428 -0.000004111 0.000001278 9 1 0.000005418 0.000005298 -0.000000239 10 8 0.000035132 0.000025523 -0.000011588 11 1 -0.000000537 0.000045916 -0.000006963 12 1 -0.000011445 0.000040285 -0.000006658 13 1 0.000020537 -0.000018453 -0.000004002 14 1 0.000000778 -0.000009098 -0.000015928 15 1 0.000002961 -0.000000513 0.000008136 16 1 0.000001489 0.000004149 -0.000000716 17 1 0.000001419 0.000000338 -0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118339 RMS 0.000029275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078341 RMS 0.000016056 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 9 10 DE= -2.23D-06 DEPred=-1.97D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.8062D-01 3.4562D-02 Trust test= 1.13D+00 RLast= 1.15D-02 DXMaxT set to 1.07D-01 ITU= 1 1 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00175 0.00237 0.00237 0.00369 0.02215 Eigenvalues --- 0.03417 0.03536 0.04270 0.04924 0.05148 Eigenvalues --- 0.05383 0.05401 0.08223 0.08822 0.09884 Eigenvalues --- 0.10347 0.12146 0.13223 0.15539 0.15998 Eigenvalues --- 0.16018 0.16066 0.16164 0.16984 0.21334 Eigenvalues --- 0.21856 0.23672 0.25485 0.25924 0.27306 Eigenvalues --- 0.28573 0.29053 0.34382 0.34675 0.34760 Eigenvalues --- 0.34805 0.34811 0.34813 0.34813 0.34819 Eigenvalues --- 0.34827 0.34899 0.36688 0.39887 0.87117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.96644911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18162 -0.16536 -0.00450 -0.01177 Iteration 1 RMS(Cart)= 0.00363374 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89361 0.00003 0.00017 0.00005 0.00022 2.89383 R2 2.07026 -0.00001 0.00000 -0.00002 -0.00002 2.07023 R3 2.07326 0.00000 -0.00002 0.00002 0.00000 2.07326 R4 2.07331 0.00000 -0.00002 0.00001 -0.00001 2.07329 R5 2.89130 0.00003 0.00012 0.00003 0.00015 2.89145 R6 2.07203 -0.00003 -0.00005 -0.00007 -0.00011 2.07192 R7 2.07154 0.00000 -0.00003 0.00003 0.00001 2.07154 R8 2.86518 0.00003 -0.00002 0.00011 0.00010 2.86528 R9 2.07663 -0.00003 -0.00004 -0.00010 -0.00014 2.07649 R10 2.07556 0.00003 0.00000 0.00012 0.00012 2.07568 R11 2.55952 -0.00008 -0.00003 -0.00025 -0.00028 2.55924 R12 2.29031 -0.00004 0.00004 -0.00005 0.00000 2.29031 R13 2.71422 0.00002 -0.00004 0.00006 0.00002 2.71423 R14 2.06085 0.00001 -0.00001 0.00002 0.00002 2.06087 R15 2.06636 0.00000 -0.00003 -0.00001 -0.00003 2.06633 R16 2.06638 -0.00001 -0.00003 -0.00001 -0.00004 2.06633 A1 1.93813 -0.00001 0.00003 -0.00007 -0.00004 1.93810 A2 1.94472 0.00000 -0.00009 0.00003 -0.00006 1.94466 A3 1.94443 0.00001 -0.00007 0.00008 0.00001 1.94444 A4 1.87852 0.00000 0.00005 -0.00001 0.00004 1.87856 A5 1.87850 0.00000 0.00005 0.00000 0.00005 1.87854 A6 1.87636 0.00000 0.00004 -0.00003 0.00001 1.87637 A7 1.96213 0.00001 -0.00003 0.00011 0.00007 1.96221 A8 1.92156 0.00000 -0.00005 0.00006 0.00000 1.92157 A9 1.92263 -0.00001 -0.00010 -0.00015 -0.00024 1.92239 A10 1.90401 -0.00001 -0.00004 -0.00007 -0.00011 1.90389 A11 1.90345 0.00001 -0.00001 0.00005 0.00004 1.90350 A12 1.84632 0.00001 0.00026 -0.00001 0.00025 1.84656 A13 1.97539 0.00001 -0.00014 0.00006 -0.00008 1.97531 A14 1.93825 0.00000 -0.00007 0.00030 0.00024 1.93849 A15 1.94134 -0.00002 -0.00016 -0.00033 -0.00049 1.94086 A16 1.88023 0.00002 0.00014 0.00041 0.00056 1.88079 A17 1.88403 -0.00001 0.00001 -0.00035 -0.00034 1.88369 A18 1.83811 0.00000 0.00024 -0.00011 0.00014 1.83825 A19 1.93452 0.00001 0.00007 0.00007 0.00014 1.93466 A20 2.19621 0.00001 -0.00013 0.00004 -0.00009 2.19612 A21 2.15245 -0.00002 0.00006 -0.00011 -0.00005 2.15240 A22 2.01294 0.00002 -0.00018 0.00015 -0.00003 2.01291 A23 1.84304 0.00000 -0.00008 0.00005 -0.00004 1.84300 A24 1.93133 0.00000 -0.00001 0.00004 0.00003 1.93136 A25 1.93145 0.00000 -0.00003 0.00003 0.00001 1.93146 A26 1.92935 0.00000 0.00002 -0.00004 -0.00002 1.92933 A27 1.92943 0.00000 0.00002 -0.00004 -0.00003 1.92941 A28 1.89918 0.00000 0.00008 -0.00003 0.00005 1.89922 D1 -3.14126 0.00000 -0.00004 -0.00011 -0.00015 -3.14141 D2 -1.01452 0.00000 -0.00016 -0.00008 -0.00024 -1.01476 D3 1.01513 0.00000 0.00007 -0.00014 -0.00008 1.01505 D4 -1.04730 0.00000 -0.00001 -0.00015 -0.00016 -1.04746 D5 1.07944 0.00000 -0.00013 -0.00012 -0.00025 1.07919 D6 3.10909 0.00000 0.00009 -0.00018 -0.00009 3.10899 D7 1.04819 0.00000 -0.00008 -0.00011 -0.00019 1.04800 D8 -3.10826 0.00000 -0.00020 -0.00008 -0.00028 -3.10853 D9 -1.07861 0.00000 0.00003 -0.00014 -0.00012 -1.07873 D10 -3.13464 -0.00001 -0.00022 -0.00141 -0.00163 -3.13627 D11 -1.01723 0.00001 -0.00018 -0.00061 -0.00079 -1.01802 D12 1.02390 0.00001 -0.00002 -0.00075 -0.00077 1.02312 D13 1.01186 -0.00002 -0.00010 -0.00151 -0.00161 1.01025 D14 3.12926 0.00001 -0.00006 -0.00070 -0.00077 3.12850 D15 -1.11279 0.00000 0.00010 -0.00085 -0.00075 -1.11354 D16 -0.99698 -0.00002 -0.00037 -0.00149 -0.00187 -0.99884 D17 1.12043 0.00000 -0.00034 -0.00069 -0.00102 1.11941 D18 -3.12163 0.00000 -0.00017 -0.00083 -0.00100 -3.12263 D19 -3.11210 0.00000 -0.00074 -0.00605 -0.00679 -3.11889 D20 0.03208 0.00000 -0.00080 -0.00657 -0.00737 0.02471 D21 1.02130 -0.00001 -0.00067 -0.00677 -0.00744 1.01386 D22 -2.11771 -0.00002 -0.00072 -0.00729 -0.00802 -2.12573 D23 -0.95561 -0.00002 -0.00103 -0.00668 -0.00771 -0.96332 D24 2.18856 -0.00002 -0.00108 -0.00720 -0.00829 2.18028 D25 -3.13687 0.00000 0.00012 -0.00092 -0.00081 -3.13768 D26 0.00222 0.00000 0.00017 -0.00042 -0.00025 0.00197 D27 3.13979 0.00000 0.00003 0.00028 0.00031 3.14010 D28 -1.05519 0.00000 0.00000 0.00027 0.00027 -1.05492 D29 1.05143 0.00000 0.00007 0.00028 0.00036 1.05179 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016133 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-3.561488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067181 -0.007473 0.033388 2 6 0 0.012571 -0.002861 1.563758 3 6 0 1.405061 0.020692 2.197469 4 6 0 1.370967 0.018153 3.713325 5 8 0 2.624410 0.068172 4.223698 6 6 0 2.704574 0.065204 5.657767 7 1 0 3.768862 0.106982 5.892023 8 1 0 2.185539 0.932499 6.074953 9 1 0 2.256873 -0.844425 6.067385 10 8 0 0.373498 -0.024465 4.400443 11 1 0 2.000852 -0.844130 1.874137 12 1 0 1.974070 0.902617 1.873554 13 1 0 -0.557145 0.864427 1.917807 14 1 0 -0.530233 -0.884158 1.924816 15 1 0 -0.940473 -0.024226 -0.396168 16 1 0 0.577989 0.883717 -0.352012 17 1 0 0.604621 -0.885716 -0.345511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531351 0.000000 3 C 2.544398 1.530089 0.000000 4 C 3.904157 2.542895 1.516241 0.000000 5 O 4.909566 3.728543 2.365306 1.354291 0.000000 6 C 6.212468 4.900247 3.696536 2.358300 1.436311 7 H 6.931027 5.731986 4.386881 3.241067 2.023508 8 H 6.470818 5.093875 4.058992 2.660234 2.089692 9 H 6.473357 5.101742 4.055892 2.659035 2.089760 10 O 4.377818 2.859636 2.432953 1.211979 2.259741 11 H 2.797755 2.181130 1.098830 2.126710 2.596451 12 H 2.801910 2.182508 1.098400 2.128560 2.577289 13 H 2.168185 1.096410 2.154148 2.767251 4.009171 14 H 2.168635 1.096213 2.153708 2.761791 4.017906 15 H 1.095521 2.179463 3.497213 4.715133 5.836102 16 H 1.097122 2.185381 2.815797 4.231427 5.078393 17 H 1.097140 2.185237 2.815853 4.228287 5.085973 6 7 8 9 10 6 C 0.000000 7 H 1.090564 0.000000 8 H 1.093455 1.794952 0.000000 9 H 1.093457 1.795004 1.778372 0.000000 10 O 2.650061 3.710874 2.646366 2.645398 0.000000 11 H 3.954487 4.491534 4.564797 4.201056 3.114860 12 H 3.944004 4.472405 4.206823 4.551961 3.131530 13 H 5.026417 5.923044 4.980844 5.296967 2.796374 14 H 5.029929 5.933237 5.281978 4.993036 2.772098 15 H 7.067142 7.857251 7.250012 7.257634 4.973328 16 H 6.427268 7.054995 6.625139 6.856659 4.842772 17 H 6.430661 7.064326 6.857664 6.622452 4.829001 11 12 13 14 15 11 H 0.000000 12 H 1.746952 0.000000 13 H 3.076429 2.531889 0.000000 14 H 2.531909 3.076804 1.748806 0.000000 15 H 3.804986 3.808574 2.508211 2.508933 0.000000 16 H 3.156854 2.627269 2.537908 3.088282 1.769756 17 H 2.622599 3.161926 3.087929 2.538165 1.769759 16 17 16 H 0.000000 17 H 1.769645 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247589 -0.289916 0.000624 2 6 0 -1.895179 0.428297 -0.013167 3 6 0 -0.716200 -0.546718 0.009828 4 6 0 0.632047 0.146955 0.003982 5 8 0 1.639615 -0.757948 -0.003834 6 6 0 2.964264 -0.202707 -0.004801 7 1 0 3.640728 -1.058102 -0.009804 8 1 0 3.122303 0.416640 -0.891973 9 1 0 3.126598 0.409741 0.886380 10 8 0 0.813364 1.345288 0.007842 11 1 0 -0.756252 -1.194080 0.896814 12 1 0 -0.748739 -1.229754 -0.849758 13 1 0 -1.816076 1.065577 -0.901836 14 1 0 -1.817774 1.104008 0.846547 15 1 0 -4.074639 0.428321 -0.016444 16 1 0 -3.360762 -0.947855 -0.869999 17 1 0 -3.363275 -0.908686 0.899211 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3352043 1.1866366 1.0661777 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4862887148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000756 -0.000007 0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.016885172 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0093 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 0.000018138 -0.000007557 0.000023830 2 6 0.000006630 0.000035001 -0.000023171 3 6 -0.000024258 -0.000084809 -0.000014847 4 6 -0.000027520 0.000007287 -0.000006673 5 8 -0.000002206 -0.000018431 -0.000003762 6 6 0.000030677 0.000009852 0.000012171 7 1 0.000002029 0.000000288 0.000003239 8 1 -0.000005446 0.000001539 0.000002295 9 1 -0.000003783 -0.000003609 0.000000920 10 8 0.000004419 0.000016119 -0.000002667 11 1 0.000016055 0.000038859 0.000000664 12 1 0.000006138 0.000024422 -0.000000363 13 1 -0.000002545 -0.000017322 0.000009308 14 1 -0.000015343 -0.000003654 0.000000810 15 1 -0.000002056 -0.000000392 0.000006509 16 1 -0.000000357 0.000003919 -0.000003259 17 1 -0.000000571 -0.000001513 -0.000005003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084809 RMS 0.000018081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049047 RMS 0.000011411 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 9 10 11 DE= -6.67D-07 DEPred=-3.56D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.91D-02 DXMaxT set to 1.07D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00048 0.00237 0.00237 0.00369 0.02227 Eigenvalues --- 0.03351 0.03418 0.04396 0.04921 0.05158 Eigenvalues --- 0.05399 0.05408 0.08249 0.09083 0.09932 Eigenvalues --- 0.10349 0.12116 0.13228 0.15491 0.15995 Eigenvalues --- 0.16022 0.16081 0.16165 0.16996 0.21318 Eigenvalues --- 0.22117 0.24394 0.25919 0.26885 0.27325 Eigenvalues --- 0.28647 0.29908 0.34366 0.34494 0.34751 Eigenvalues --- 0.34806 0.34811 0.34813 0.34819 0.34820 Eigenvalues --- 0.34829 0.34886 0.37111 0.45150 0.87851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.06812985D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.27612 -2.35511 0.12917 -0.01144 -0.03873 Iteration 1 RMS(Cart)= 0.01090067 RMS(Int)= 0.00006757 Iteration 2 RMS(Cart)= 0.00007694 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89383 -0.00002 0.00014 -0.00012 0.00002 2.89385 R2 2.07023 0.00000 -0.00005 0.00003 -0.00002 2.07022 R3 2.07326 0.00000 0.00003 0.00000 0.00003 2.07329 R4 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R5 2.89145 -0.00001 -0.00001 -0.00004 -0.00005 2.89140 R6 2.07192 -0.00001 -0.00016 -0.00003 -0.00019 2.07173 R7 2.07154 0.00001 0.00010 0.00005 0.00015 2.07170 R8 2.86528 0.00001 0.00009 -0.00009 -0.00001 2.86527 R9 2.07649 -0.00002 -0.00026 -0.00009 -0.00035 2.07614 R10 2.07568 0.00002 0.00031 0.00008 0.00039 2.07607 R11 2.55924 0.00002 -0.00044 0.00034 -0.00010 2.55914 R12 2.29031 -0.00001 -0.00003 0.00008 0.00005 2.29036 R13 2.71423 0.00002 0.00016 -0.00020 -0.00004 2.71419 R14 2.06087 0.00000 0.00005 -0.00003 0.00002 2.06088 R15 2.06633 0.00000 -0.00004 0.00004 -0.00001 2.06632 R16 2.06633 0.00001 -0.00006 0.00004 -0.00003 2.06631 A1 1.93810 -0.00001 -0.00013 -0.00006 -0.00019 1.93790 A2 1.94466 0.00000 -0.00004 0.00001 -0.00003 1.94463 A3 1.94444 0.00001 0.00012 0.00005 0.00017 1.94461 A4 1.87856 0.00000 0.00004 -0.00002 0.00002 1.87858 A5 1.87854 0.00000 0.00006 -0.00002 0.00004 1.87858 A6 1.87637 0.00000 -0.00004 0.00004 0.00000 1.87638 A7 1.96221 -0.00002 0.00027 -0.00022 0.00005 1.96226 A8 1.92157 0.00001 0.00007 0.00021 0.00028 1.92185 A9 1.92239 0.00000 -0.00048 0.00002 -0.00046 1.92193 A10 1.90389 0.00000 -0.00021 0.00007 -0.00013 1.90376 A11 1.90350 0.00001 0.00011 0.00014 0.00025 1.90375 A12 1.84656 -0.00001 0.00023 -0.00022 0.00000 1.84657 A13 1.97531 0.00001 -0.00017 0.00012 -0.00005 1.97526 A14 1.93849 0.00001 0.00079 0.00037 0.00116 1.93964 A15 1.94086 0.00000 -0.00086 -0.00014 -0.00101 1.93985 A16 1.88079 0.00000 0.00112 0.00021 0.00133 1.88212 A17 1.88369 -0.00001 -0.00092 -0.00039 -0.00130 1.88239 A18 1.83825 -0.00001 0.00006 -0.00020 -0.00014 1.83811 A19 1.93466 -0.00002 0.00043 -0.00048 -0.00006 1.93460 A20 2.19612 0.00001 -0.00015 0.00002 -0.00013 2.19599 A21 2.15240 0.00001 -0.00027 0.00046 0.00019 2.15260 A22 2.01291 0.00005 0.00008 0.00004 0.00013 2.01303 A23 1.84300 0.00001 0.00017 -0.00022 -0.00005 1.84296 A24 1.93136 0.00000 0.00009 -0.00008 0.00000 1.93136 A25 1.93146 0.00000 0.00004 -0.00012 -0.00007 1.93138 A26 1.92933 0.00000 -0.00014 0.00019 0.00005 1.92938 A27 1.92941 0.00000 -0.00014 0.00016 0.00002 1.92942 A28 1.89922 0.00000 -0.00002 0.00006 0.00005 1.89927 D1 -3.14141 0.00000 -0.00030 0.00004 -0.00027 3.14151 D2 -1.01476 0.00000 -0.00033 0.00013 -0.00020 -1.01496 D3 1.01505 0.00000 -0.00029 -0.00001 -0.00030 1.01475 D4 -1.04746 0.00000 -0.00037 -0.00003 -0.00040 -1.04786 D5 1.07919 0.00000 -0.00040 0.00006 -0.00033 1.07885 D6 3.10899 0.00000 -0.00036 -0.00007 -0.00043 3.10856 D7 1.04800 0.00000 -0.00037 0.00007 -0.00030 1.04770 D8 -3.10853 0.00000 -0.00040 0.00016 -0.00023 -3.10877 D9 -1.07873 0.00000 -0.00036 0.00002 -0.00033 -1.07906 D10 -3.13627 -0.00001 -0.00375 -0.00107 -0.00481 -3.14109 D11 -1.01802 0.00001 -0.00182 -0.00044 -0.00226 -1.02028 D12 1.02312 0.00000 -0.00179 -0.00054 -0.00233 1.02079 D13 1.01025 -0.00001 -0.00388 -0.00123 -0.00511 1.00514 D14 3.12850 0.00000 -0.00195 -0.00061 -0.00256 3.12594 D15 -1.11354 0.00000 -0.00192 -0.00071 -0.00263 -1.11617 D16 -0.99884 -0.00001 -0.00409 -0.00109 -0.00518 -1.00402 D17 1.11941 0.00001 -0.00217 -0.00046 -0.00263 1.11678 D18 -3.12263 0.00000 -0.00214 -0.00056 -0.00270 -3.12533 D19 -3.11889 0.00000 -0.01566 -0.00486 -0.02052 -3.13941 D20 0.02471 0.00000 -0.01695 -0.00534 -0.02229 0.00242 D21 1.01386 -0.00002 -0.01736 -0.00556 -0.02293 0.99093 D22 -2.12573 -0.00002 -0.01866 -0.00604 -0.02470 -2.15043 D23 -0.96332 -0.00001 -0.01754 -0.00525 -0.02279 -0.98611 D24 2.18028 -0.00001 -0.01883 -0.00573 -0.02456 2.15572 D25 -3.13768 -0.00001 -0.00235 -0.00097 -0.00332 -3.14100 D26 0.00197 0.00000 -0.00110 -0.00050 -0.00160 0.00037 D27 3.14010 0.00000 0.00067 0.00046 0.00113 3.14123 D28 -1.05492 0.00000 0.00065 0.00051 0.00116 -1.05376 D29 1.05179 0.00000 0.00071 0.00046 0.00117 1.05296 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.047435 0.001800 NO RMS Displacement 0.010901 0.001200 NO Predicted change in Energy=-7.311060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067261 -0.008790 0.033379 2 6 0 0.012717 -0.007926 1.563766 3 6 0 1.404970 0.024886 2.197524 4 6 0 1.370679 0.025488 3.713374 5 8 0 2.624653 0.057754 4.223736 6 6 0 2.704756 0.060407 5.657787 7 1 0 3.769568 0.087335 5.891874 8 1 0 2.198757 0.937342 6.070805 9 1 0 2.243491 -0.840481 6.071614 10 8 0 0.372453 0.000636 4.400312 11 1 0 2.007429 -0.835323 1.874872 12 1 0 1.967337 0.911096 1.873001 13 1 0 -0.563543 0.854009 1.919987 14 1 0 -0.523456 -0.894324 1.922484 15 1 0 -0.940331 -0.032580 -0.395966 16 1 0 0.570875 0.887332 -0.350088 17 1 0 0.611601 -0.881854 -0.347627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531359 0.000000 3 C 2.544430 1.530064 0.000000 4 C 3.904156 2.542831 1.516238 0.000000 5 O 4.909559 3.728533 2.365215 1.354238 0.000000 6 C 6.212498 4.900280 3.696502 2.358330 1.436288 7 H 6.930966 5.731974 4.386736 3.241043 2.023460 8 H 6.472167 5.097617 4.057706 2.659825 2.089671 9 H 6.472092 5.098058 4.057161 2.659511 2.089680 10 O 4.377594 2.859278 2.432890 1.212005 2.259833 11 H 2.799733 2.181800 1.098644 2.127565 2.587607 12 H 2.800123 2.181918 1.098607 2.127738 2.585771 13 H 2.168324 1.096312 2.153954 2.764760 4.013212 14 H 2.168371 1.096294 2.153931 2.764252 4.014075 15 H 1.095511 2.179325 3.497132 4.714956 5.836002 16 H 1.097137 2.185375 2.815999 4.230151 5.081935 17 H 1.097138 2.185369 2.815919 4.229798 5.082578 6 7 8 9 10 6 C 0.000000 7 H 1.090572 0.000000 8 H 1.093451 1.794987 0.000000 9 H 1.093443 1.795010 1.778386 0.000000 10 O 2.650368 3.711155 2.646384 2.646037 0.000000 11 H 3.949562 4.482492 4.559035 4.203379 3.122470 12 H 3.948678 4.480843 4.204259 4.557700 3.124082 13 H 5.028193 5.927860 4.986635 5.290250 2.785021 14 H 5.028454 5.928724 5.289046 4.987401 2.782667 15 H 7.067052 7.857128 7.253533 7.253897 4.972805 16 H 6.428982 7.059300 6.624225 6.857203 4.836517 17 H 6.429163 7.059990 6.857463 6.623551 4.835173 11 12 13 14 15 11 H 0.000000 12 H 1.746880 0.000000 13 H 3.076650 2.531960 0.000000 14 H 2.532020 3.076692 1.748794 0.000000 15 H 3.806625 3.807003 2.508316 2.508306 0.000000 16 H 3.159379 2.625414 2.537964 3.088113 1.769770 17 H 2.624881 3.159728 3.088083 2.538092 1.769773 16 17 16 H 0.000000 17 H 1.769656 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247553 -0.290020 0.000115 2 6 0 -1.895146 0.428348 -0.001251 3 6 0 -0.716117 -0.546835 0.000919 4 6 0 0.632069 0.146973 0.000311 5 8 0 1.639665 -0.757853 -0.000480 6 6 0 2.964331 -0.202708 -0.000340 7 1 0 3.640712 -1.058194 -0.000652 8 1 0 3.124490 0.413437 -0.889355 9 1 0 3.124550 0.412895 0.889031 10 8 0 0.813085 1.345385 0.000717 11 1 0 -0.752647 -1.210544 0.875662 12 1 0 -0.751989 -1.213944 -0.871214 13 1 0 -1.816953 1.083149 -0.877050 14 1 0 -1.817072 1.086869 0.871741 15 1 0 -4.074471 0.428555 -0.001397 16 1 0 -3.362008 -0.930311 -0.883421 17 1 0 -3.362117 -0.926719 0.886231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3351875 1.1866684 1.0661753 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4873589860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002237 -0.000022 -0.000014 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32079007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.016886102 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0093 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 0.000016935 0.000000634 0.000027466 2 6 0.000019720 0.000003944 -0.000049094 3 6 -0.000016986 -0.000002138 -0.000018340 4 6 -0.000091461 -0.000004573 -0.000032591 5 8 0.000013519 -0.000006592 0.000003735 6 6 0.000033613 0.000011749 0.000010242 7 1 -0.000005948 -0.000001568 0.000010070 8 1 -0.000006323 0.000003520 0.000009001 9 1 -0.000005756 -0.000008051 0.000009522 10 8 0.000063881 0.000002869 0.000008888 11 1 0.000003874 0.000007560 0.000001989 12 1 0.000003263 -0.000003860 0.000001437 13 1 -0.000009975 -0.000005885 0.000013128 14 1 -0.000008852 0.000002963 0.000012838 15 1 -0.000003245 0.000000030 -0.000009689 16 1 -0.000002641 0.000000109 0.000000515 17 1 -0.000003617 -0.000000712 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091461 RMS 0.000020275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050844 RMS 0.000014645 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 9 10 11 12 DE= -9.30D-07 DEPred=-7.31D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.76D-02 DXMaxT set to 1.07D-01 ITU= 0 0 1 1 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00042 0.00237 0.00237 0.00369 0.02214 Eigenvalues --- 0.03348 0.03418 0.04168 0.04921 0.05096 Eigenvalues --- 0.05382 0.05402 0.08240 0.08828 0.09915 Eigenvalues --- 0.10348 0.12116 0.13224 0.15512 0.15997 Eigenvalues --- 0.16023 0.16078 0.16166 0.16984 0.21354 Eigenvalues --- 0.22300 0.24366 0.26101 0.26748 0.27200 Eigenvalues --- 0.28618 0.30194 0.34394 0.34488 0.34762 Eigenvalues --- 0.34806 0.34811 0.34813 0.34819 0.34824 Eigenvalues --- 0.34847 0.34891 0.36889 0.41632 0.88964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.61997385D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03037 0.19962 -0.34336 0.11276 0.00060 Iteration 1 RMS(Cart)= 0.00114355 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 -0.00002 -0.00010 0.00003 -0.00007 2.89378 R2 2.07022 0.00001 0.00000 0.00002 0.00002 2.07024 R3 2.07329 0.00000 0.00002 -0.00002 0.00000 2.07329 R4 2.07329 0.00000 0.00001 -0.00002 -0.00001 2.07329 R5 2.89140 -0.00001 -0.00009 0.00005 -0.00004 2.89136 R6 2.07173 0.00000 0.00001 -0.00001 0.00000 2.07173 R7 2.07170 0.00001 0.00004 0.00000 0.00004 2.07173 R8 2.86527 0.00002 0.00001 0.00003 0.00005 2.86532 R9 2.07614 0.00000 -0.00001 -0.00003 -0.00004 2.07610 R10 2.07607 0.00000 0.00005 -0.00002 0.00003 2.07610 R11 2.55914 0.00004 -0.00002 0.00014 0.00012 2.55926 R12 2.29036 -0.00005 -0.00003 -0.00002 -0.00005 2.29031 R13 2.71419 0.00004 0.00005 0.00003 0.00008 2.71427 R14 2.06088 0.00000 0.00001 -0.00002 -0.00001 2.06087 R15 2.06632 0.00001 0.00001 0.00001 0.00003 2.06635 R16 2.06631 0.00001 0.00001 0.00002 0.00003 2.06634 A1 1.93790 0.00001 -0.00004 0.00012 0.00008 1.93798 A2 1.94463 0.00000 0.00005 -0.00006 -0.00001 1.94461 A3 1.94461 0.00000 0.00006 -0.00006 0.00000 1.94462 A4 1.87858 0.00000 -0.00003 -0.00001 -0.00003 1.87854 A5 1.87858 0.00000 -0.00002 -0.00001 -0.00004 1.87854 A6 1.87638 0.00000 -0.00003 0.00003 0.00000 1.87638 A7 1.96226 -0.00002 0.00005 -0.00010 -0.00005 1.96221 A8 1.92185 0.00001 0.00005 0.00008 0.00013 1.92198 A9 1.92193 0.00001 0.00000 0.00005 0.00005 1.92198 A10 1.90376 0.00001 0.00000 0.00000 0.00000 1.90376 A11 1.90375 0.00001 0.00003 -0.00001 0.00002 1.90377 A12 1.84657 -0.00001 -0.00014 -0.00001 -0.00015 1.84642 A13 1.97526 0.00003 0.00006 0.00010 0.00016 1.97542 A14 1.93964 0.00000 0.00017 -0.00005 0.00012 1.93977 A15 1.93985 -0.00001 -0.00002 -0.00007 -0.00009 1.93976 A16 1.88212 -0.00001 0.00007 0.00001 0.00008 1.88220 A17 1.88239 -0.00001 -0.00015 -0.00004 -0.00019 1.88220 A18 1.83811 0.00000 -0.00015 0.00004 -0.00011 1.83800 A19 1.93460 0.00000 0.00001 -0.00003 -0.00001 1.93459 A20 2.19599 0.00005 0.00006 0.00012 0.00018 2.19616 A21 2.15260 -0.00005 -0.00007 -0.00010 -0.00016 2.15243 A22 2.01303 0.00002 0.00012 -0.00009 0.00004 2.01307 A23 1.84296 0.00002 0.00008 0.00000 0.00008 1.84303 A24 1.93136 0.00000 0.00002 0.00001 0.00002 1.93139 A25 1.93138 0.00000 0.00002 -0.00001 0.00001 1.93139 A26 1.92938 -0.00001 -0.00003 0.00002 -0.00001 1.92937 A27 1.92942 -0.00001 -0.00003 0.00000 -0.00003 1.92939 A28 1.89927 -0.00001 -0.00005 -0.00001 -0.00006 1.89920 D1 3.14151 0.00000 -0.00002 0.00010 0.00008 -3.14159 D2 -1.01496 0.00000 0.00006 0.00008 0.00014 -1.01482 D3 1.01475 0.00000 -0.00008 0.00014 0.00006 1.01481 D4 -1.04786 0.00000 -0.00004 0.00012 0.00008 -1.04778 D5 1.07885 0.00000 0.00003 0.00011 0.00014 1.07899 D6 3.10856 0.00000 -0.00011 0.00017 0.00006 3.10862 D7 1.04770 0.00000 0.00000 0.00008 0.00008 1.04778 D8 -3.10877 0.00000 0.00008 0.00006 0.00013 -3.10863 D9 -1.07906 0.00000 -0.00007 0.00012 0.00005 -1.07901 D10 -3.14109 0.00000 -0.00040 -0.00010 -0.00051 3.14159 D11 -1.02028 0.00000 -0.00015 -0.00005 -0.00020 -1.02048 D12 1.02079 0.00000 -0.00024 -0.00007 -0.00031 1.02048 D13 1.00514 0.00000 -0.00051 -0.00013 -0.00064 1.00450 D14 3.12594 0.00000 -0.00025 -0.00008 -0.00033 3.12561 D15 -1.11617 -0.00001 -0.00034 -0.00010 -0.00044 -1.11661 D16 -1.00402 0.00000 -0.00035 -0.00011 -0.00047 -1.00449 D17 1.11678 0.00001 -0.00010 -0.00005 -0.00016 1.11662 D18 -3.12533 0.00000 -0.00019 -0.00008 -0.00027 -3.12560 D19 -3.13941 0.00000 -0.00181 -0.00038 -0.00219 3.14159 D20 0.00242 0.00000 -0.00196 -0.00045 -0.00242 0.00000 D21 0.99093 -0.00001 -0.00211 -0.00040 -0.00251 0.98842 D22 -2.15043 -0.00001 -0.00226 -0.00047 -0.00274 -2.15316 D23 -0.98611 0.00001 -0.00190 -0.00043 -0.00233 -0.98844 D24 2.15572 0.00000 -0.00205 -0.00051 -0.00256 2.15316 D25 -3.14100 -0.00001 -0.00043 -0.00015 -0.00058 -3.14158 D26 0.00037 0.00000 -0.00029 -0.00008 -0.00036 0.00000 D27 3.14123 0.00000 0.00008 0.00017 0.00025 3.14148 D28 -1.05376 0.00000 0.00010 0.00020 0.00030 -1.05346 D29 1.05296 0.00000 0.00006 0.00019 0.00025 1.05320 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004822 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-3.515806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067353 -0.008872 0.033321 2 6 0 0.012596 -0.008486 1.563664 3 6 0 1.404743 0.025280 2.197547 4 6 0 1.370541 0.026140 3.713423 5 8 0 2.624658 0.056484 4.223715 6 6 0 2.704908 0.059958 5.657797 7 1 0 3.769758 0.085388 5.891846 8 1 0 2.200266 0.937926 6.070317 9 1 0 2.242272 -0.839949 6.072276 10 8 0 0.372454 0.003188 4.400585 11 1 0 2.007952 -0.834396 1.874947 12 1 0 1.966470 0.911915 1.873020 13 1 0 -0.564444 0.852808 1.920180 14 1 0 -0.522930 -0.895409 1.922110 15 1 0 -0.940139 -0.033275 -0.396252 16 1 0 0.570367 0.887731 -0.349805 17 1 0 0.612389 -0.881423 -0.347857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531322 0.000000 3 C 2.544338 1.530040 0.000000 4 C 3.904187 2.542967 1.516262 0.000000 5 O 4.909529 3.728667 2.365274 1.354299 0.000000 6 C 6.212581 4.900526 3.696615 2.358446 1.436330 7 H 6.931017 5.732211 4.386884 3.241185 2.023549 8 H 6.472331 5.098188 4.057602 2.659840 2.089734 9 H 6.472244 5.098076 4.057536 2.659739 2.089735 10 O 4.377925 2.859678 2.432999 1.211980 2.259766 11 H 2.799822 2.181851 1.098624 2.127630 2.586639 12 H 2.799819 2.181849 1.098625 2.127631 2.586646 13 H 2.168386 1.096314 2.153935 2.764646 4.013823 14 H 2.168388 1.096314 2.153940 2.764649 4.013825 15 H 1.095522 2.179355 3.497098 4.715104 5.836088 16 H 1.097135 2.185332 2.815849 4.229946 5.082141 17 H 1.097135 2.185334 2.815851 4.229949 5.082142 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 H 1.093465 1.794988 0.000000 9 H 1.093461 1.794998 1.778372 0.000000 10 O 2.650310 3.711104 2.646250 2.646063 0.000000 11 H 3.949123 4.481678 4.558426 4.203868 3.123339 12 H 3.949134 4.481736 4.203884 4.558382 3.123341 13 H 5.028624 5.928606 4.987435 5.289895 2.784249 14 H 5.028620 5.928569 5.290041 4.987314 2.784246 15 H 7.067289 7.857315 7.254095 7.253987 4.973317 16 H 6.429055 7.059608 6.623976 6.857351 4.836092 17 H 6.429053 7.059575 6.857430 6.623923 4.836095 11 12 13 14 15 11 H 0.000000 12 H 1.746805 0.000000 13 H 3.076675 2.532043 0.000000 14 H 2.532057 3.076677 1.748710 0.000000 15 H 3.806755 3.806752 2.508415 2.508414 0.000000 16 H 3.159414 2.625002 2.538079 3.088120 1.769757 17 H 2.625008 3.159413 3.088120 2.538089 1.769757 16 17 16 H 0.000000 17 H 1.769654 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247583 -0.290127 0.000004 2 6 0 -1.895309 0.428414 0.000002 3 6 0 -0.716210 -0.546650 -0.000003 4 6 0 0.632047 0.147074 -0.000006 5 8 0 1.639613 -0.757878 -0.000004 6 6 0 2.964385 -0.202880 0.000008 7 1 0 3.640724 -1.058390 0.000126 8 1 0 3.124704 0.412913 -0.889240 9 1 0 3.124610 0.413109 0.889132 10 8 0 0.813356 1.345415 -0.000002 11 1 0 -0.752362 -1.212112 0.873398 12 1 0 -0.752369 -1.212107 -0.873407 13 1 0 -1.817196 1.085149 -0.874357 14 1 0 -1.817194 1.085156 0.874354 15 1 0 -4.074664 0.428279 0.000006 16 1 0 -3.361996 -0.928636 -0.884825 17 1 0 -3.361995 -0.928641 0.884829 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3349023 1.1866049 1.0661178 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4824761045 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000003 0.000010 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.016886141 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0093 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 0.000004639 0.000000146 0.000006288 2 6 -0.000003428 0.000000572 -0.000007318 3 6 0.000010255 0.000000711 0.000000598 4 6 -0.000028270 -0.000001405 0.000000689 5 8 0.000012135 0.000000031 -0.000001436 6 6 0.000001526 0.000002708 -0.000002509 7 1 0.000000112 -0.000000672 -0.000001094 8 1 -0.000001400 -0.000000503 0.000000468 9 1 -0.000001031 -0.000001285 0.000001275 10 8 0.000011527 0.000000660 -0.000006086 11 1 -0.000001122 -0.000000702 0.000001963 12 1 -0.000001219 0.000000243 0.000002103 13 1 -0.000001737 0.000000190 0.000002385 14 1 -0.000001293 -0.000000619 0.000002500 15 1 0.000000658 -0.000000012 -0.000001491 16 1 -0.000000670 0.000000998 0.000000742 17 1 -0.000000684 -0.000001060 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028270 RMS 0.000005266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012940 RMS 0.000003407 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 9 10 11 12 13 DE= -3.85D-08 DEPred=-3.52D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.23D-03 DXMaxT set to 1.07D-01 ITU= 0 0 0 1 1 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00042 0.00237 0.00237 0.00368 0.02214 Eigenvalues --- 0.03345 0.03418 0.04249 0.04913 0.05146 Eigenvalues --- 0.05385 0.05402 0.08171 0.08868 0.09891 Eigenvalues --- 0.10339 0.12117 0.13225 0.15554 0.15922 Eigenvalues --- 0.15998 0.16027 0.16167 0.17049 0.21327 Eigenvalues --- 0.21390 0.23767 0.25292 0.26929 0.27522 Eigenvalues --- 0.28549 0.32278 0.34403 0.34500 0.34773 Eigenvalues --- 0.34794 0.34810 0.34813 0.34818 0.34824 Eigenvalues --- 0.34871 0.34982 0.36630 0.40795 0.88015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.49811988D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14600 -0.11322 -0.18456 0.17422 -0.02244 Iteration 1 RMS(Cart)= 0.00007662 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89378 -0.00001 -0.00001 -0.00001 -0.00002 2.89376 R2 2.07024 0.00000 0.00001 0.00000 0.00000 2.07024 R3 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R4 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R5 2.89136 0.00000 -0.00001 0.00001 0.00000 2.89136 R6 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 R7 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 R8 2.86532 -0.00001 -0.00001 -0.00002 -0.00003 2.86530 R9 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R10 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R11 2.55926 0.00001 0.00005 -0.00001 0.00003 2.55929 R12 2.29031 -0.00001 0.00000 -0.00002 -0.00002 2.29029 R13 2.71427 0.00000 0.00000 0.00000 0.00000 2.71427 R14 2.06087 0.00000 -0.00001 0.00000 0.00000 2.06087 R15 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R16 2.06634 0.00000 0.00001 0.00000 0.00001 2.06635 A1 1.93798 0.00000 0.00002 0.00001 0.00003 1.93801 A2 1.94461 0.00000 -0.00001 0.00000 -0.00001 1.94460 A3 1.94462 0.00000 -0.00001 -0.00001 -0.00001 1.94460 A4 1.87854 0.00000 0.00000 0.00000 -0.00001 1.87854 A5 1.87854 0.00000 0.00000 0.00000 -0.00001 1.87854 A6 1.87638 0.00000 0.00001 0.00001 0.00001 1.87639 A7 1.96221 -0.00001 -0.00002 -0.00003 -0.00005 1.96216 A8 1.92198 0.00000 0.00002 0.00001 0.00003 1.92201 A9 1.92198 0.00000 0.00002 0.00001 0.00003 1.92201 A10 1.90376 0.00000 0.00001 0.00000 0.00001 1.90377 A11 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A12 1.84642 0.00000 -0.00002 0.00001 -0.00001 1.84640 A13 1.97542 0.00000 0.00002 0.00000 0.00001 1.97544 A14 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A15 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A16 1.88220 0.00000 -0.00001 0.00000 -0.00001 1.88219 A17 1.88220 0.00000 -0.00001 -0.00001 -0.00002 1.88218 A18 1.83800 0.00000 -0.00001 0.00002 0.00002 1.83802 A19 1.93459 -0.00001 -0.00002 -0.00003 -0.00005 1.93454 A20 2.19616 0.00001 0.00002 0.00002 0.00004 2.19621 A21 2.15243 0.00000 0.00000 0.00001 0.00001 2.15244 A22 2.01307 0.00000 -0.00001 0.00001 0.00000 2.01307 A23 1.84303 0.00000 0.00000 0.00000 -0.00001 1.84303 A24 1.93139 0.00000 0.00000 0.00001 0.00001 1.93139 A25 1.93139 0.00000 -0.00001 0.00001 0.00000 1.93140 A26 1.92937 0.00000 0.00001 0.00000 0.00001 1.92938 A27 1.92939 0.00000 0.00000 -0.00001 0.00000 1.92939 A28 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 D1 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D2 -1.01482 0.00000 0.00003 -0.00003 0.00000 -1.01482 D3 1.01481 0.00000 0.00002 0.00000 0.00002 1.01482 D4 -1.04778 0.00000 0.00002 -0.00002 0.00001 -1.04778 D5 1.07899 0.00000 0.00003 -0.00002 0.00000 1.07900 D6 3.10862 0.00000 0.00002 0.00000 0.00002 3.10864 D7 1.04778 0.00000 0.00002 -0.00002 0.00000 1.04778 D8 -3.10863 0.00000 0.00002 -0.00002 0.00000 -3.10863 D9 -1.07901 0.00000 0.00002 0.00000 0.00002 -1.07899 D10 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D11 -1.02048 0.00000 0.00000 -0.00002 -0.00002 -1.02050 D12 1.02048 0.00000 -0.00001 0.00001 0.00000 1.02049 D13 1.00450 0.00000 -0.00002 0.00000 -0.00002 1.00447 D14 3.12561 0.00000 -0.00002 -0.00001 -0.00003 3.12558 D15 -1.11661 0.00000 -0.00002 0.00001 -0.00001 -1.11662 D16 -1.00449 0.00000 0.00000 -0.00001 -0.00001 -1.00450 D17 1.11662 0.00000 0.00000 -0.00002 -0.00002 1.11661 D18 -3.12560 0.00000 0.00000 0.00000 0.00000 -3.12559 D19 3.14159 0.00000 -0.00004 -0.00001 -0.00004 3.14154 D20 0.00000 0.00000 -0.00005 -0.00001 -0.00006 -0.00005 D21 0.98842 0.00000 -0.00005 0.00000 -0.00005 0.98838 D22 -2.15316 0.00000 -0.00006 0.00000 -0.00006 -2.15322 D23 -0.98844 0.00000 -0.00003 -0.00002 -0.00005 -0.98849 D24 2.15316 0.00000 -0.00004 -0.00002 -0.00006 2.15310 D25 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14158 D26 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D27 3.14148 0.00000 0.00003 0.00005 0.00008 3.14156 D28 -1.05346 0.00000 0.00004 0.00006 0.00010 -1.05336 D29 1.05320 0.00000 0.00003 0.00006 0.00009 1.05329 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.604144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5163 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R12 R(4,10) 1.212 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4363 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.038 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4181 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.4182 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6326 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6327 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4264 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1212 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1214 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.0774 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0779 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7918 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1834 -DE/DX = 0.0 ! ! A14 A(2,3,11) 111.1404 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.1401 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.8421 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.8421 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.3098 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8438 -DE/DX = 0.0 ! ! A20 A(3,4,10) 125.831 -DE/DX = 0.0 ! ! A21 A(5,4,10) 123.3252 -DE/DX = 0.0 ! ! A22 A(4,5,6) 115.3405 -DE/DX = 0.0 ! ! A23 A(5,6,7) 105.598 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.6603 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.6605 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.5447 -DE/DX = 0.0 ! ! A27 A(7,6,9) 110.5459 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.8163 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.1448 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.1441 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -60.0334 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.8218 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.1107 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 60.0333 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.1115 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.8226 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.4693 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.4693 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.5535 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.0843 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -63.9772 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.553 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.9778 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.0836 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 56.6325 -DE/DX = 0.0 ! ! D22 D(11,3,4,10) -123.367 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -56.6333 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 123.3672 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 180.0006 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 179.9936 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.3586 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 60.3442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067353 -0.008872 0.033321 2 6 0 0.012596 -0.008486 1.563664 3 6 0 1.404743 0.025280 2.197547 4 6 0 1.370541 0.026140 3.713423 5 8 0 2.624658 0.056484 4.223715 6 6 0 2.704908 0.059958 5.657797 7 1 0 3.769758 0.085388 5.891846 8 1 0 2.200266 0.937926 6.070317 9 1 0 2.242272 -0.839949 6.072276 10 8 0 0.372454 0.003188 4.400585 11 1 0 2.007952 -0.834396 1.874947 12 1 0 1.966470 0.911915 1.873020 13 1 0 -0.564444 0.852808 1.920180 14 1 0 -0.522930 -0.895409 1.922110 15 1 0 -0.940139 -0.033275 -0.396252 16 1 0 0.570367 0.887731 -0.349805 17 1 0 0.612389 -0.881423 -0.347857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531322 0.000000 3 C 2.544338 1.530040 0.000000 4 C 3.904187 2.542967 1.516262 0.000000 5 O 4.909529 3.728667 2.365274 1.354299 0.000000 6 C 6.212581 4.900526 3.696615 2.358446 1.436330 7 H 6.931017 5.732211 4.386884 3.241185 2.023549 8 H 6.472331 5.098188 4.057602 2.659840 2.089734 9 H 6.472244 5.098076 4.057536 2.659739 2.089735 10 O 4.377925 2.859678 2.432999 1.211980 2.259766 11 H 2.799822 2.181851 1.098624 2.127630 2.586639 12 H 2.799819 2.181849 1.098625 2.127631 2.586646 13 H 2.168386 1.096314 2.153935 2.764646 4.013823 14 H 2.168388 1.096314 2.153940 2.764649 4.013825 15 H 1.095522 2.179355 3.497098 4.715104 5.836088 16 H 1.097135 2.185332 2.815849 4.229946 5.082141 17 H 1.097135 2.185334 2.815851 4.229949 5.082142 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 H 1.093465 1.794988 0.000000 9 H 1.093461 1.794998 1.778372 0.000000 10 O 2.650310 3.711104 2.646250 2.646063 0.000000 11 H 3.949123 4.481678 4.558426 4.203868 3.123339 12 H 3.949134 4.481736 4.203884 4.558382 3.123341 13 H 5.028624 5.928606 4.987435 5.289895 2.784249 14 H 5.028620 5.928569 5.290041 4.987314 2.784246 15 H 7.067289 7.857315 7.254095 7.253987 4.973317 16 H 6.429055 7.059608 6.623976 6.857351 4.836092 17 H 6.429053 7.059575 6.857430 6.623923 4.836095 11 12 13 14 15 11 H 0.000000 12 H 1.746805 0.000000 13 H 3.076675 2.532043 0.000000 14 H 2.532057 3.076677 1.748710 0.000000 15 H 3.806755 3.806752 2.508415 2.508414 0.000000 16 H 3.159414 2.625002 2.538079 3.088120 1.769757 17 H 2.625008 3.159413 3.088120 2.538089 1.769757 16 17 16 H 0.000000 17 H 1.769654 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247583 -0.290127 0.000004 2 6 0 -1.895309 0.428414 0.000002 3 6 0 -0.716210 -0.546650 -0.000003 4 6 0 0.632047 0.147074 -0.000006 5 8 0 1.639613 -0.757878 -0.000004 6 6 0 2.964385 -0.202880 0.000008 7 1 0 3.640724 -1.058390 0.000126 8 1 0 3.124704 0.412913 -0.889240 9 1 0 3.124610 0.413109 0.889132 10 8 0 0.813356 1.345415 -0.000002 11 1 0 -0.752362 -1.212112 0.873398 12 1 0 -0.752369 -1.212107 -0.873407 13 1 0 -1.817196 1.085149 -0.874357 14 1 0 -1.817194 1.085156 0.874354 15 1 0 -4.074664 0.428279 0.000006 16 1 0 -3.361996 -0.928636 -0.884825 17 1 0 -3.361995 -0.928641 0.884829 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3349023 1.1866049 1.0661178 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18815 -19.13271 -10.31028 -10.23836 -10.19668 Alpha occ. eigenvalues -- -10.18364 -10.17654 -1.09699 -1.00947 -0.79757 Alpha occ. eigenvalues -- -0.73872 -0.68811 -0.60111 -0.55391 -0.49903 Alpha occ. eigenvalues -- -0.48901 -0.46699 -0.45852 -0.42343 -0.41018 Alpha occ. eigenvalues -- -0.40771 -0.36504 -0.36276 -0.34630 -0.34183 Alpha occ. eigenvalues -- -0.33288 -0.29826 -0.26861 Alpha virt. eigenvalues -- 0.01640 0.09083 0.11671 0.12849 0.13729 Alpha virt. eigenvalues -- 0.14070 0.15672 0.15942 0.17015 0.17886 Alpha virt. eigenvalues -- 0.18912 0.20642 0.22832 0.23887 0.27617 Alpha virt. eigenvalues -- 0.32046 0.37043 0.50566 0.52366 0.52597 Alpha virt. eigenvalues -- 0.54500 0.54874 0.56286 0.56974 0.62416 Alpha virt. eigenvalues -- 0.63813 0.66253 0.67808 0.68866 0.73906 Alpha virt. eigenvalues -- 0.80115 0.81366 0.84102 0.84382 0.85218 Alpha virt. eigenvalues -- 0.86744 0.88701 0.88966 0.90218 0.93028 Alpha virt. eigenvalues -- 0.94309 0.95043 0.95237 0.97317 0.97615 Alpha virt. eigenvalues -- 1.01582 1.06767 1.11591 1.12043 1.27017 Alpha virt. eigenvalues -- 1.35979 1.36367 1.39284 1.46073 1.47403 Alpha virt. eigenvalues -- 1.51735 1.58094 1.59975 1.69133 1.73367 Alpha virt. eigenvalues -- 1.74756 1.82344 1.84212 1.86643 1.92197 Alpha virt. eigenvalues -- 1.93714 1.95549 1.97832 2.00027 2.02493 Alpha virt. eigenvalues -- 2.04073 2.10666 2.10777 2.14921 2.20499 Alpha virt. eigenvalues -- 2.29279 2.30886 2.32458 2.32840 2.37299 Alpha virt. eigenvalues -- 2.47117 2.47189 2.56018 2.60117 2.68476 Alpha virt. eigenvalues -- 2.70720 2.75968 2.94765 3.03748 3.15132 Alpha virt. eigenvalues -- 3.97082 4.11344 4.15514 4.24716 4.29470 Alpha virt. eigenvalues -- 4.40483 4.55877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081308 0.356092 -0.041471 0.003976 -0.000027 0.000001 2 C 0.356092 4.951012 0.354881 -0.030905 0.002970 -0.000207 3 C -0.041471 0.354881 5.227782 0.355855 -0.097299 0.007756 4 C 0.003976 -0.030905 0.355855 4.314659 0.256096 -0.018011 5 O -0.000027 0.002970 -0.097299 0.256096 8.253912 0.208164 6 C 0.000001 -0.000207 0.007756 -0.018011 0.208164 4.890702 7 H 0.000000 0.000000 -0.000061 0.004797 -0.032995 0.377730 8 H 0.000000 0.000012 0.000132 -0.005381 -0.031567 0.373663 9 H 0.000000 0.000012 0.000133 -0.005383 -0.031567 0.373661 10 O 0.000448 0.005639 -0.083050 0.561139 -0.078901 0.003901 11 H -0.002318 -0.034404 0.356754 -0.024436 0.002463 -0.000171 12 H -0.002318 -0.034404 0.356754 -0.024436 0.002463 -0.000171 13 H -0.037745 0.383378 -0.039658 -0.002539 0.000074 -0.000003 14 H -0.037745 0.383378 -0.039658 -0.002539 0.000074 -0.000003 15 H 0.375702 -0.028462 0.003928 -0.000086 0.000000 0.000000 16 H 0.375675 -0.033169 -0.004785 -0.000005 -0.000001 0.000000 17 H 0.375675 -0.033169 -0.004785 -0.000005 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000448 -0.002318 -0.002318 2 C 0.000000 0.000012 0.000012 0.005639 -0.034404 -0.034404 3 C -0.000061 0.000132 0.000133 -0.083050 0.356754 0.356754 4 C 0.004797 -0.005381 -0.005383 0.561139 -0.024436 -0.024436 5 O -0.032995 -0.031567 -0.031567 -0.078901 0.002463 0.002463 6 C 0.377730 0.373663 0.373661 0.003901 -0.000171 -0.000171 7 H 0.550611 -0.031812 -0.031808 0.000732 -0.000014 -0.000014 8 H -0.031812 0.557927 -0.037838 0.005989 0.000002 -0.000008 9 H -0.031808 -0.037838 0.557916 0.005993 -0.000008 0.000002 10 O 0.000732 0.005989 0.005993 8.047347 0.001010 0.001010 11 H -0.000014 0.000002 -0.000008 0.001010 0.558263 -0.031011 12 H -0.000014 -0.000008 0.000002 0.001010 -0.031011 0.558263 13 H 0.000000 -0.000003 0.000000 0.003197 0.005184 -0.004508 14 H 0.000000 0.000000 -0.000003 0.003198 -0.004508 0.005184 15 H 0.000000 0.000000 0.000000 0.000002 -0.000039 -0.000039 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000330 0.004430 17 H 0.000000 0.000000 0.000000 -0.000002 0.004430 -0.000330 13 14 15 16 17 1 C -0.037745 -0.037745 0.375702 0.375675 0.375675 2 C 0.383378 0.383378 -0.028462 -0.033169 -0.033169 3 C -0.039658 -0.039658 0.003928 -0.004785 -0.004785 4 C -0.002539 -0.002539 -0.000086 -0.000005 -0.000005 5 O 0.000074 0.000074 0.000000 -0.000001 -0.000001 6 C -0.000003 -0.000003 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000003 0.000000 0.000000 0.000000 10 O 0.003197 0.003198 0.000002 -0.000002 -0.000002 11 H 0.005184 -0.004508 -0.000039 -0.000330 0.004430 12 H -0.004508 0.005184 -0.000039 0.004430 -0.000330 13 H 0.578150 -0.035252 -0.002635 -0.004215 0.004933 14 H -0.035252 0.578149 -0.002635 0.004933 -0.004214 15 H -0.002635 -0.002635 0.567220 -0.030633 -0.030633 16 H -0.004215 0.004933 -0.030633 0.579368 -0.033252 17 H 0.004933 -0.004214 -0.030633 -0.033252 0.579368 Mulliken charges: 1 1 C -0.447251 2 C -0.242653 3 C -0.353208 4 C 0.617204 5 O -0.453859 6 C -0.217013 7 H 0.162834 8 H 0.168884 9 H 0.168890 10 O -0.477652 11 H 0.169132 12 H 0.169132 13 H 0.151642 14 H 0.151643 15 H 0.148307 16 H 0.141985 17 H 0.141985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014976 2 C 0.060632 3 C -0.014944 4 C 0.617204 5 O -0.453859 6 C 0.283595 10 O -0.477652 Electronic spatial extent (au): = 1119.2506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2770 Y= -1.5525 Z= 0.0000 Tot= 1.5771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3907 YY= -47.4806 ZZ= -41.7071 XY= -1.0042 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4688 YY= -5.6211 ZZ= 0.1524 XY= -1.0042 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3055 YYY= -3.1554 ZZZ= -0.0002 XYY= -0.5070 XXY= 0.7900 XXZ= 0.0002 XZZ= 4.2967 YZZ= 0.7098 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1148.9994 YYYY= -184.2520 ZZZZ= -65.0864 XXXY= -19.3127 XXXZ= 0.0005 YYYX= -6.5634 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -233.0029 XXZZ= -212.4939 YYZZ= -38.0194 XXYZ= -0.0004 YYXZ= 0.0006 ZZXY= 2.7255 N-N= 3.094824761045D+02 E-N=-1.428108510361D+03 KE= 3.438056186285D+02 B after Tr= 0.063139 -0.001541 -0.044200 Rot= 0.999946 -0.004580 0.001979 -0.009090 Ang= -1.19 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 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 O,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53132209 B2=1.53004023 B3=1.5162623 B4=1.35429945 B5=1.43633029 B6=1.09056509 B7=1.09346468 B8=1.09346072 B9=1.2119797 B10=1.0986241 B11=1.09862486 B12=1.09631433 B13=1.09631393 B14=1.09552238 B15=1.09713531 B16=1.09713538 A1=112.42644272 A2=113.18335072 A3=110.84382488 A4=115.34049408 A5=105.59804936 A6=110.66025705 A7=110.66052292 A8=125.83095551 A9=111.14038791 A10=111.14014202 A11=110.12117441 A12=110.1213681 A13=111.03800509 A14=111.41805997 A15=111.41823313 D1=180. D2=179.99974231 D3=-179.99937431 D4=179.993576 D5=-60.35861371 D6=60.34418673 D7=0.00020905 D8=-58.46925361 D9=58.46931645 D10=121.85519844 D11=-121.85589809 D12=180. D13=-60.0333763 D14=60.03330961 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Methyl butanoate\ \0,1\C,0.0548065864,-0.0149288374,0.0383233882\C,0.0000492403,-0.01454 22378,1.5686661086\C,1.3921968085,0.0192230514,2.2025495008\C,1.357994 2734,0.0200830294,3.7184257544\O,2.6121110546,0.050427799,4.2287171492 \C,2.6923611567,0.0539013067,5.6627996289\H,3.7572117447,0.0793310024, 5.8968482894\H,2.1877193112,0.9318698277,6.0753198114\H,2.2297256172,- 0.8460052241,6.0772787365\O,0.359907779,-0.0028687895,4.4055875643\H,1 .9954057724,-0.8404531665,1.87994967\H,1.953923577,0.9058581286,1.8780 223796\H,-0.5769904348,0.846751289,1.9251822715\H,-0.5354765374,-0.901 4652518,1.9271126693\H,-0.9526856994,-0.0393317497,-0.391249749\H,0.55 78206459,0.8816744581,-0.3448022823\H,0.599842347,-0.8874797982,-0.342 854883\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.0168861\RMSD=6.336e -09\RMSF=5.266e-06\Dipole=0.5967922,0.0139825,-0.1691644\Quadrupole=-2 .0136369,0.1122658,1.9013711,-0.0464502,3.7027985,0.0898676\PG=C01 [X( C5H10O2)]\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 5 minutes 51.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:56:58 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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-13362/324308/Gau-24340.chk" ---------------- Methyl butanoate ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0673532375,-0.0088721681,0.0333208779 C,0,0.0125958914,-0.0084855684,1.5636635984 C,0,1.4047434596,0.0252797208,2.1975469905 C,0,1.3705409245,0.0261396987,3.7134232441 O,0,2.6246577057,0.0564844683,4.223714639 C,0,2.7049078078,0.059957976,5.6577971186 H,0,3.7697583958,0.0853876717,5.8918457791 H,0,2.2002659623,0.9379264971,6.0703173012 H,0,2.2422722682,-0.8399485548,6.0722762262 O,0,0.3724544301,0.0031878798,4.4005850541 H,0,2.0079524235,-0.8343964972,1.8749471598 H,0,1.9664702281,0.911914798,1.8730198693 H,0,-0.5644437837,0.8528079584,1.9201797612 H,0,-0.5229298863,-0.8954085824,1.922110159 H,0,-0.9401390483,-0.0332750803,-0.3962522593 H,0,0.5703672969,0.8877311275,-0.3498047926 H,0,0.6123889981,-0.8814231288,-0.3478573933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5163 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.212 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4363 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.038 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.4181 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.4182 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.6326 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.6327 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.5085 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4264 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 110.1212 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.1214 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.0774 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.0779 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 105.7918 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1834 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 111.1404 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 111.1401 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 107.8421 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 107.8421 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 105.3098 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.8438 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 125.831 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 123.3252 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 115.3405 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 105.598 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 110.6603 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 110.6605 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 110.5447 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 110.5459 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 108.8163 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -58.1448 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.1441 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -60.0334 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 61.8218 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 178.1107 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 60.0333 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -178.1115 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.8226 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -58.4693 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 58.4693 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 57.5535 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 179.0843 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -63.9772 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.553 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 63.9778 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -179.0836 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 0.0002 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 56.6325 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,10) -123.367 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) -56.6333 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,10) 123.3672 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -179.9994 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 179.9936 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,8) -60.3586 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,9) 60.3442 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 0.067353 -0.008872 0.033321 2 6 0 0.012596 -0.008486 1.563664 3 6 0 1.404743 0.025280 2.197547 4 6 0 1.370541 0.026140 3.713423 5 8 0 2.624658 0.056484 4.223715 6 6 0 2.704908 0.059958 5.657797 7 1 0 3.769758 0.085388 5.891846 8 1 0 2.200266 0.937926 6.070317 9 1 0 2.242272 -0.839949 6.072276 10 8 0 0.372454 0.003188 4.400585 11 1 0 2.007952 -0.834396 1.874947 12 1 0 1.966470 0.911915 1.873020 13 1 0 -0.564444 0.852808 1.920180 14 1 0 -0.522930 -0.895409 1.922110 15 1 0 -0.940139 -0.033275 -0.396252 16 1 0 0.570367 0.887731 -0.349805 17 1 0 0.612389 -0.881423 -0.347857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531322 0.000000 3 C 2.544338 1.530040 0.000000 4 C 3.904187 2.542967 1.516262 0.000000 5 O 4.909529 3.728667 2.365274 1.354299 0.000000 6 C 6.212581 4.900526 3.696615 2.358446 1.436330 7 H 6.931017 5.732211 4.386884 3.241185 2.023549 8 H 6.472331 5.098188 4.057602 2.659840 2.089734 9 H 6.472244 5.098076 4.057536 2.659739 2.089735 10 O 4.377925 2.859678 2.432999 1.211980 2.259766 11 H 2.799822 2.181851 1.098624 2.127630 2.586639 12 H 2.799819 2.181849 1.098625 2.127631 2.586646 13 H 2.168386 1.096314 2.153935 2.764646 4.013823 14 H 2.168388 1.096314 2.153940 2.764649 4.013825 15 H 1.095522 2.179355 3.497098 4.715104 5.836088 16 H 1.097135 2.185332 2.815849 4.229946 5.082141 17 H 1.097135 2.185334 2.815851 4.229949 5.082142 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 H 1.093465 1.794988 0.000000 9 H 1.093461 1.794998 1.778372 0.000000 10 O 2.650310 3.711104 2.646250 2.646063 0.000000 11 H 3.949123 4.481678 4.558426 4.203868 3.123339 12 H 3.949134 4.481736 4.203884 4.558382 3.123341 13 H 5.028624 5.928606 4.987435 5.289895 2.784249 14 H 5.028620 5.928569 5.290041 4.987314 2.784246 15 H 7.067289 7.857315 7.254095 7.253987 4.973317 16 H 6.429055 7.059608 6.623976 6.857351 4.836092 17 H 6.429053 7.059575 6.857430 6.623923 4.836095 11 12 13 14 15 11 H 0.000000 12 H 1.746805 0.000000 13 H 3.076675 2.532043 0.000000 14 H 2.532057 3.076677 1.748710 0.000000 15 H 3.806755 3.806752 2.508415 2.508414 0.000000 16 H 3.159414 2.625002 2.538079 3.088120 1.769757 17 H 2.625008 3.159413 3.088120 2.538089 1.769757 16 17 16 H 0.000000 17 H 1.769654 0.000000 Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247583 -0.290127 0.000004 2 6 0 -1.895309 0.428414 0.000002 3 6 0 -0.716210 -0.546650 -0.000003 4 6 0 0.632047 0.147074 -0.000006 5 8 0 1.639613 -0.757878 -0.000004 6 6 0 2.964385 -0.202880 0.000008 7 1 0 3.640724 -1.058390 0.000126 8 1 0 3.124704 0.412913 -0.889240 9 1 0 3.124610 0.413109 0.889132 10 8 0 0.813356 1.345415 -0.000002 11 1 0 -0.752362 -1.212112 0.873398 12 1 0 -0.752369 -1.212107 -0.873407 13 1 0 -1.817196 1.085149 -0.874357 14 1 0 -1.817194 1.085156 0.874354 15 1 0 -4.074664 0.428279 0.000006 16 1 0 -3.361996 -0.928636 -0.884825 17 1 0 -3.361995 -0.928641 0.884829 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3349023 1.1866049 1.0661178 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4824761045 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324308/Gau-24340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -347.016886141 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32017088. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.03D-15 1.85D-09 XBig12= 4.27D+01 2.81D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.03D-15 1.85D-09 XBig12= 1.59D+01 1.50D+00. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 1.13D-01 5.63D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 2.94D-04 3.22D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 3.57D-07 9.21D-05. 23 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 1.66D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 1.04D-13 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 58.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18814 -19.13271 -10.31028 -10.23836 -10.19668 Alpha occ. eigenvalues -- -10.18364 -10.17654 -1.09699 -1.00947 -0.79757 Alpha occ. eigenvalues -- -0.73872 -0.68811 -0.60111 -0.55391 -0.49903 Alpha occ. eigenvalues -- -0.48901 -0.46699 -0.45852 -0.42343 -0.41018 Alpha occ. eigenvalues -- -0.40771 -0.36504 -0.36276 -0.34630 -0.34183 Alpha occ. eigenvalues -- -0.33288 -0.29826 -0.26861 Alpha virt. eigenvalues -- 0.01640 0.09083 0.11671 0.12849 0.13729 Alpha virt. eigenvalues -- 0.14070 0.15672 0.15942 0.17015 0.17886 Alpha virt. eigenvalues -- 0.18912 0.20642 0.22832 0.23887 0.27617 Alpha virt. eigenvalues -- 0.32046 0.37043 0.50566 0.52366 0.52597 Alpha virt. eigenvalues -- 0.54500 0.54874 0.56286 0.56974 0.62416 Alpha virt. eigenvalues -- 0.63813 0.66253 0.67808 0.68866 0.73906 Alpha virt. eigenvalues -- 0.80115 0.81366 0.84102 0.84382 0.85218 Alpha virt. eigenvalues -- 0.86744 0.88701 0.88966 0.90218 0.93028 Alpha virt. eigenvalues -- 0.94309 0.95043 0.95237 0.97317 0.97615 Alpha virt. eigenvalues -- 1.01582 1.06767 1.11591 1.12043 1.27017 Alpha virt. eigenvalues -- 1.35979 1.36367 1.39284 1.46073 1.47403 Alpha virt. eigenvalues -- 1.51735 1.58094 1.59975 1.69133 1.73367 Alpha virt. eigenvalues -- 1.74756 1.82344 1.84212 1.86643 1.92197 Alpha virt. eigenvalues -- 1.93714 1.95549 1.97832 2.00027 2.02493 Alpha virt. eigenvalues -- 2.04073 2.10666 2.10777 2.14921 2.20499 Alpha virt. eigenvalues -- 2.29279 2.30886 2.32458 2.32841 2.37299 Alpha virt. eigenvalues -- 2.47117 2.47189 2.56018 2.60117 2.68476 Alpha virt. eigenvalues -- 2.70720 2.75968 2.94765 3.03748 3.15132 Alpha virt. eigenvalues -- 3.97082 4.11344 4.15514 4.24716 4.29470 Alpha virt. eigenvalues -- 4.40483 4.55877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081307 0.356092 -0.041471 0.003976 -0.000027 0.000001 2 C 0.356092 4.951011 0.354881 -0.030905 0.002970 -0.000207 3 C -0.041471 0.354881 5.227783 0.355855 -0.097299 0.007756 4 C 0.003976 -0.030905 0.355855 4.314659 0.256096 -0.018011 5 O -0.000027 0.002970 -0.097299 0.256096 8.253912 0.208164 6 C 0.000001 -0.000207 0.007756 -0.018011 0.208164 4.890702 7 H 0.000000 0.000000 -0.000061 0.004797 -0.032995 0.377730 8 H 0.000000 0.000012 0.000132 -0.005381 -0.031567 0.373663 9 H 0.000000 0.000012 0.000133 -0.005383 -0.031567 0.373661 10 O 0.000448 0.005639 -0.083050 0.561139 -0.078901 0.003901 11 H -0.002318 -0.034404 0.356753 -0.024436 0.002463 -0.000171 12 H -0.002318 -0.034404 0.356754 -0.024436 0.002463 -0.000171 13 H -0.037745 0.383378 -0.039658 -0.002539 0.000074 -0.000003 14 H -0.037745 0.383378 -0.039658 -0.002539 0.000074 -0.000003 15 H 0.375702 -0.028462 0.003928 -0.000086 0.000000 0.000000 16 H 0.375675 -0.033169 -0.004785 -0.000005 -0.000001 0.000000 17 H 0.375675 -0.033169 -0.004785 -0.000005 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000448 -0.002318 -0.002318 2 C 0.000000 0.000012 0.000012 0.005639 -0.034404 -0.034404 3 C -0.000061 0.000132 0.000133 -0.083050 0.356753 0.356754 4 C 0.004797 -0.005381 -0.005383 0.561139 -0.024436 -0.024436 5 O -0.032995 -0.031567 -0.031567 -0.078901 0.002463 0.002463 6 C 0.377730 0.373663 0.373661 0.003901 -0.000171 -0.000171 7 H 0.550611 -0.031812 -0.031808 0.000732 -0.000014 -0.000014 8 H -0.031812 0.557927 -0.037838 0.005989 0.000002 -0.000008 9 H -0.031808 -0.037838 0.557916 0.005993 -0.000008 0.000002 10 O 0.000732 0.005989 0.005993 8.047347 0.001010 0.001010 11 H -0.000014 0.000002 -0.000008 0.001010 0.558263 -0.031011 12 H -0.000014 -0.000008 0.000002 0.001010 -0.031011 0.558263 13 H 0.000000 -0.000003 0.000000 0.003197 0.005184 -0.004508 14 H 0.000000 0.000000 -0.000003 0.003198 -0.004508 0.005184 15 H 0.000000 0.000000 0.000000 0.000002 -0.000039 -0.000039 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000330 0.004430 17 H 0.000000 0.000000 0.000000 -0.000002 0.004430 -0.000330 13 14 15 16 17 1 C -0.037745 -0.037745 0.375702 0.375675 0.375675 2 C 0.383378 0.383378 -0.028462 -0.033169 -0.033169 3 C -0.039658 -0.039658 0.003928 -0.004785 -0.004785 4 C -0.002539 -0.002539 -0.000086 -0.000005 -0.000005 5 O 0.000074 0.000074 0.000000 -0.000001 -0.000001 6 C -0.000003 -0.000003 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000003 0.000000 0.000000 0.000000 10 O 0.003197 0.003198 0.000002 -0.000002 -0.000002 11 H 0.005184 -0.004508 -0.000039 -0.000330 0.004430 12 H -0.004508 0.005184 -0.000039 0.004430 -0.000330 13 H 0.578150 -0.035252 -0.002635 -0.004215 0.004933 14 H -0.035252 0.578149 -0.002635 0.004933 -0.004214 15 H -0.002635 -0.002635 0.567221 -0.030633 -0.030633 16 H -0.004215 0.004933 -0.030633 0.579369 -0.033252 17 H 0.004933 -0.004214 -0.030633 -0.033252 0.579368 Mulliken charges: 1 1 C -0.447251 2 C -0.242653 3 C -0.353209 4 C 0.617203 5 O -0.453859 6 C -0.217014 7 H 0.162834 8 H 0.168884 9 H 0.168890 10 O -0.477652 11 H 0.169133 12 H 0.169132 13 H 0.151642 14 H 0.151642 15 H 0.148306 16 H 0.141985 17 H 0.141985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014976 2 C 0.060632 3 C -0.014944 4 C 0.617203 5 O -0.453859 6 C 0.283595 10 O -0.477652 APT charges: 1 1 C 0.097286 2 C 0.129673 3 C -0.010356 4 C 1.091950 5 O -0.859356 6 C 0.483200 7 H -0.013630 8 H -0.025624 9 H -0.025607 10 O -0.680042 11 H -0.011409 12 H -0.011408 13 H -0.033246 14 H -0.033245 15 H -0.036110 16 H -0.031038 17 H -0.031038 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000900 2 C 0.063183 3 C -0.033173 4 C 1.091950 5 O -0.859356 6 C 0.418339 10 O -0.680042 Electronic spatial extent (au): = 1119.2506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2770 Y= -1.5525 Z= 0.0000 Tot= 1.5771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3907 YY= -47.4806 ZZ= -41.7071 XY= -1.0042 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4688 YY= -5.6211 ZZ= 0.1524 XY= -1.0042 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3055 YYY= -3.1554 ZZZ= -0.0002 XYY= -0.5069 XXY= 0.7900 XXZ= 0.0002 XZZ= 4.2967 YZZ= 0.7098 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1148.9994 YYYY= -184.2520 ZZZZ= -65.0864 XXXY= -19.3127 XXXZ= 0.0005 YYYX= -6.5634 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -233.0029 XXZZ= -212.4939 YYZZ= -38.0194 XXYZ= -0.0004 YYXZ= 0.0006 ZZXY= 2.7255 N-N= 3.094824761045D+02 E-N=-1.428108510162D+03 KE= 3.438056177574D+02 Exact polarizability: 73.203 -1.045 55.949 0.000 0.000 46.622 Approx polarizability: 78.922 -1.653 89.221 0.000 0.000 66.743 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 --- -0.0006 -0.0004 0.0011 5.1488 7.8605 15.2970 Low frequencies --- 35.4233 81.7026 133.9524 Diagonal vibrational polarizability: 14.2732829 5.1366320 9.9734663 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 -- 35.3358 81.7022 133.9447 Red. masses -- 2.0417 2.4674 1.1000 Frc consts -- 0.0015 0.0097 0.0116 IR Inten -- 0.1098 0.0329 0.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 -0.01 2 6 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 0.02 3 6 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.04 4 6 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.01 5 8 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.01 6 6 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 0.03 7 1 0.00 0.00 0.20 0.00 0.00 0.13 0.00 0.00 -0.53 8 1 0.04 -0.08 0.04 0.11 0.12 0.27 -0.17 0.47 0.33 9 1 -0.04 0.08 0.04 -0.11 -0.12 0.27 0.17 -0.47 0.33 10 8 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.06 11 1 0.05 -0.21 -0.29 -0.02 -0.06 -0.23 0.01 0.03 0.06 12 1 -0.05 0.21 -0.29 0.02 0.06 -0.23 -0.02 -0.03 0.06 13 1 -0.02 0.24 0.35 -0.15 -0.12 -0.23 0.02 0.01 0.03 14 1 0.02 -0.24 0.35 0.15 0.12 -0.23 -0.02 -0.01 0.03 15 1 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.02 16 1 -0.02 0.25 -0.17 -0.15 -0.15 0.34 0.02 0.01 -0.03 17 1 0.02 -0.25 -0.17 0.15 0.15 0.34 -0.02 -0.01 -0.03 4 5 6 A A A Frequencies -- 148.9253 179.2967 246.9737 Red. masses -- 3.3670 2.8802 1.0752 Frc consts -- 0.0440 0.0546 0.0386 IR Inten -- 1.3929 6.8828 0.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.23 0.00 0.00 0.00 0.04 0.00 0.00 0.01 2 6 0.10 -0.04 0.00 0.00 0.00 -0.09 0.00 0.00 -0.07 3 6 0.00 -0.17 0.00 0.00 0.00 -0.16 0.00 0.00 0.03 4 6 -0.02 -0.14 0.00 0.00 0.00 0.09 0.00 0.00 0.01 5 8 0.09 -0.02 0.00 0.00 0.00 0.26 0.00 0.00 0.01 6 6 0.00 0.21 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 7 1 0.15 0.33 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 8 1 -0.11 0.24 0.00 -0.33 0.04 -0.21 -0.01 0.00 0.00 9 1 -0.11 0.24 0.00 0.33 -0.04 -0.21 0.01 0.00 0.00 10 8 -0.13 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.01 11 1 -0.03 -0.17 0.01 -0.09 -0.19 -0.30 -0.02 0.10 0.11 12 1 -0.03 -0.17 -0.01 0.09 0.19 -0.30 0.02 -0.10 0.11 13 1 0.21 -0.05 0.01 -0.07 -0.01 -0.10 -0.01 -0.07 -0.12 14 1 0.21 -0.05 -0.01 0.07 0.01 -0.10 0.01 0.07 -0.12 15 1 0.12 0.41 0.00 0.00 0.00 0.07 0.00 0.00 0.59 16 1 -0.18 0.26 0.00 -0.07 -0.04 0.08 -0.27 0.39 -0.24 17 1 -0.18 0.26 0.00 0.07 0.04 0.08 0.27 -0.39 -0.24 7 8 9 A A A Frequencies -- 307.2515 339.2703 434.3640 Red. masses -- 3.3598 4.1622 4.1422 Frc consts -- 0.1869 0.2823 0.4605 IR Inten -- 14.1080 5.8865 1.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.00 0.33 -0.02 0.00 -0.04 -0.04 0.00 2 6 0.03 -0.14 0.00 0.20 0.13 0.00 -0.14 0.21 0.00 3 6 0.07 -0.10 0.00 0.01 -0.01 0.00 -0.14 0.09 0.00 4 6 -0.01 0.10 0.00 -0.09 -0.02 0.00 0.02 -0.12 0.00 5 8 0.02 0.13 0.00 -0.10 0.01 0.00 0.20 0.00 0.00 6 6 0.15 -0.20 0.00 -0.09 -0.07 0.00 0.27 -0.02 0.00 7 1 -0.08 -0.38 0.00 -0.13 -0.09 0.00 0.21 -0.06 0.00 8 1 0.33 -0.26 -0.01 -0.06 -0.07 0.00 0.30 -0.04 -0.01 9 1 0.33 -0.26 0.01 -0.06 -0.08 0.00 0.30 -0.04 0.01 10 8 -0.19 0.13 0.00 -0.25 0.00 0.00 -0.17 -0.10 0.00 11 1 0.15 -0.10 0.00 -0.06 0.00 0.01 -0.30 0.09 -0.01 12 1 0.15 -0.10 0.00 -0.06 0.00 -0.01 -0.30 0.09 0.01 13 1 0.08 -0.13 0.01 0.23 0.11 -0.01 -0.20 0.20 -0.01 14 1 0.08 -0.13 -0.01 0.23 0.11 0.01 -0.20 0.20 0.01 15 1 0.08 0.25 0.00 0.17 -0.21 0.00 -0.22 -0.25 0.00 16 1 -0.22 0.10 0.00 0.49 -0.05 0.01 0.13 -0.08 0.00 17 1 -0.22 0.10 0.00 0.49 -0.05 -0.01 0.13 -0.08 0.00 10 11 12 A A A Frequencies -- 583.8290 705.2604 755.8965 Red. masses -- 2.3147 4.4805 1.2001 Frc consts -- 0.4649 1.3130 0.4040 IR Inten -- 3.3084 6.3350 7.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.03 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.08 -0.25 -0.24 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 0.29 -0.14 -0.01 0.00 0.00 0.00 0.09 5 8 0.00 0.00 -0.10 -0.05 0.26 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.05 -0.24 -0.22 0.00 0.00 0.00 0.01 8 1 0.09 0.03 0.04 0.28 -0.05 -0.01 0.02 0.00 0.00 9 1 -0.09 -0.03 0.04 0.28 -0.05 0.01 -0.02 0.00 0.00 10 8 0.00 0.00 -0.11 0.21 -0.06 0.00 0.00 0.00 -0.03 11 1 -0.25 -0.48 -0.31 -0.33 -0.20 0.02 -0.17 0.20 0.12 12 1 0.25 0.48 -0.31 -0.33 -0.20 -0.02 0.17 -0.20 0.12 13 1 0.05 -0.15 -0.13 0.15 -0.02 -0.01 0.07 0.46 0.28 14 1 -0.05 0.15 -0.13 0.15 -0.02 0.01 -0.07 -0.46 0.28 15 1 0.00 0.00 0.04 -0.06 -0.13 0.00 0.00 0.00 0.12 16 1 -0.03 0.02 -0.01 0.21 -0.01 0.01 -0.23 -0.17 0.14 17 1 0.03 -0.02 -0.01 0.21 -0.01 -0.01 0.23 0.17 0.14 13 14 15 A A A Frequencies -- 895.7917 900.0731 919.0618 Red. masses -- 1.3553 3.4301 2.2932 Frc consts -- 0.6408 1.6372 1.1413 IR Inten -- 1.0336 4.6593 8.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.03 -0.06 0.00 -0.17 0.01 0.00 2 6 0.00 0.00 -0.02 0.03 -0.04 0.00 0.02 0.15 0.00 3 6 0.00 0.00 0.11 0.12 0.22 0.00 0.16 -0.09 0.00 4 6 0.00 0.00 -0.12 -0.03 -0.14 0.00 0.06 -0.04 0.00 5 8 0.00 0.00 0.02 -0.03 0.21 0.00 0.02 0.09 0.00 6 6 0.00 0.00 0.00 -0.07 0.01 0.00 -0.11 -0.03 0.00 7 1 0.00 0.00 -0.01 -0.39 -0.24 0.00 -0.18 -0.08 0.00 8 1 -0.01 0.00 0.00 0.16 -0.07 -0.02 -0.03 -0.04 0.00 9 1 0.01 0.00 0.00 0.16 -0.07 0.02 -0.03 -0.04 0.00 10 8 0.00 0.00 0.03 -0.01 -0.22 0.00 -0.01 -0.04 0.00 11 1 0.15 -0.33 -0.14 0.11 0.19 -0.02 0.24 -0.10 0.00 12 1 -0.15 0.33 -0.14 0.11 0.19 0.02 0.24 -0.10 0.00 13 1 0.36 0.02 0.03 -0.18 -0.01 0.01 0.18 0.13 0.00 14 1 -0.36 -0.02 0.03 -0.18 -0.01 -0.01 0.18 0.13 0.00 15 1 0.00 0.00 0.20 0.36 0.32 0.00 -0.57 -0.45 0.00 16 1 -0.34 -0.21 0.14 -0.27 0.04 -0.03 0.17 -0.10 0.04 17 1 0.34 0.21 0.14 -0.27 0.04 0.03 0.17 -0.10 -0.04 16 17 18 A A A Frequencies -- 1033.1951 1059.0095 1136.1850 Red. masses -- 4.3325 2.3611 1.6118 Frc consts -- 2.7249 1.5602 1.2259 IR Inten -- 20.9159 1.1551 1.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 -0.13 -0.16 0.00 0.00 0.00 0.07 2 6 -0.12 0.00 0.00 0.25 0.06 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 -0.09 0.03 0.00 0.00 0.00 0.14 4 6 0.19 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.13 5 8 0.26 0.10 0.00 0.03 0.01 0.00 0.00 0.00 0.02 6 6 -0.30 -0.14 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 7 1 -0.10 0.01 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 8 1 -0.28 -0.07 0.03 -0.06 0.00 0.01 -0.02 -0.01 0.00 9 1 -0.28 -0.07 -0.03 -0.06 0.00 -0.01 0.02 0.01 0.00 10 8 -0.02 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.02 11 1 -0.32 -0.08 0.00 -0.40 0.08 0.02 -0.44 -0.24 -0.08 12 1 -0.32 -0.08 0.00 -0.40 0.08 -0.02 0.44 0.24 -0.08 13 1 -0.31 0.00 -0.01 0.32 0.05 0.00 -0.19 0.28 0.08 14 1 -0.31 0.00 0.01 0.32 0.05 0.00 0.19 -0.28 0.08 15 1 0.28 0.21 0.00 0.07 0.08 0.00 0.00 0.00 -0.15 16 1 -0.03 0.08 -0.03 -0.38 -0.09 -0.02 0.22 0.16 -0.07 17 1 -0.03 0.08 0.03 -0.38 -0.09 0.02 -0.22 -0.16 -0.07 19 20 21 A A A Frequencies -- 1140.9684 1185.5979 1211.8674 Red. masses -- 2.3422 1.2758 1.8777 Frc consts -- 1.7964 1.0566 1.6248 IR Inten -- 7.6565 0.9662 133.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.04 -0.21 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 -0.11 0.18 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.20 -0.03 0.00 5 8 0.09 0.02 0.00 0.00 0.00 0.06 -0.08 -0.06 0.00 6 6 -0.06 -0.03 0.00 0.00 0.00 -0.14 -0.01 0.14 0.00 7 1 -0.03 0.00 0.00 0.00 0.00 0.28 -0.60 -0.32 0.00 8 1 -0.01 -0.02 0.01 0.58 0.30 0.17 0.30 -0.11 -0.10 9 1 -0.01 -0.02 -0.01 -0.58 -0.30 0.17 0.30 -0.11 0.10 10 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 11 1 -0.05 0.17 -0.01 0.00 0.00 0.00 -0.32 -0.01 -0.01 12 1 -0.05 0.16 0.01 0.00 0.00 0.00 -0.32 -0.01 0.01 13 1 0.34 -0.22 0.02 0.00 0.00 0.00 -0.08 -0.03 0.00 14 1 0.34 -0.22 -0.02 0.00 0.00 0.00 -0.08 -0.03 0.00 15 1 -0.38 -0.29 0.00 0.00 0.00 0.00 -0.08 -0.06 0.00 16 1 0.35 -0.05 0.06 0.00 0.00 0.00 0.07 -0.01 0.02 17 1 0.35 -0.05 -0.06 0.00 0.00 0.00 0.07 -0.01 -0.02 22 23 24 A A A Frequencies -- 1229.3387 1267.0727 1339.3198 Red. masses -- 2.1643 1.3286 1.0843 Frc consts -- 1.9271 1.2568 1.1459 IR Inten -- 227.5481 0.1114 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.05 2 6 0.00 -0.05 0.00 0.00 0.00 -0.12 0.00 0.00 0.03 3 6 0.05 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 4 6 0.17 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 5 8 -0.15 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.46 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 0.14 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.42 0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.31 0.02 -0.01 0.49 -0.06 -0.02 -0.36 0.12 0.02 12 1 -0.31 0.02 0.01 -0.49 0.06 -0.02 0.36 -0.12 0.02 13 1 -0.11 -0.03 0.00 0.29 0.20 0.05 0.56 -0.13 -0.01 14 1 -0.11 -0.03 0.00 -0.29 -0.20 0.05 -0.56 0.13 -0.01 15 1 -0.11 -0.08 0.00 0.00 0.00 -0.19 0.00 0.00 -0.04 16 1 0.09 -0.01 0.02 0.23 0.20 -0.08 0.11 0.08 -0.02 17 1 0.09 -0.01 -0.02 -0.23 -0.20 -0.08 -0.11 -0.08 -0.02 25 26 27 A A A Frequencies -- 1349.0784 1426.3916 1443.5884 Red. masses -- 1.6855 1.7025 1.2525 Frc consts -- 1.8074 2.0409 1.5378 IR Inten -- 73.0567 42.9571 1.4580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.01 -0.03 0.00 0.13 0.06 0.00 2 6 0.13 -0.04 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 3 6 0.11 -0.02 0.00 0.18 0.01 0.00 0.01 0.00 0.00 4 6 -0.14 0.04 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 5 8 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.08 0.07 0.00 0.11 0.09 0.00 0.00 0.00 0.00 8 1 0.10 0.00 0.02 0.11 0.00 0.02 0.00 0.00 0.00 9 1 0.10 0.00 -0.02 0.11 0.00 -0.02 0.00 0.00 0.00 10 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.35 0.06 0.03 -0.47 0.00 -0.03 -0.01 0.02 0.01 12 1 -0.35 0.06 -0.03 -0.47 0.00 0.03 -0.01 0.02 -0.01 13 1 -0.53 0.02 -0.01 0.44 -0.01 0.04 0.09 -0.02 0.01 14 1 -0.53 0.02 0.01 0.44 -0.01 -0.04 0.09 -0.02 -0.01 15 1 -0.21 -0.15 0.00 0.11 0.09 0.00 -0.33 -0.45 0.00 16 1 0.05 -0.07 0.08 0.04 0.09 -0.09 -0.53 -0.10 0.18 17 1 0.05 -0.07 -0.08 0.04 0.09 0.09 -0.53 -0.10 -0.18 28 29 30 A A A Frequencies -- 1492.2614 1494.0828 1513.6696 Red. masses -- 1.0841 1.2223 1.0481 Frc consts -- 1.4224 1.6075 1.4149 IR Inten -- 7.1890 13.8201 5.7261 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 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 -0.01 6 6 0.02 0.00 0.00 -0.10 -0.02 0.00 0.00 0.00 -0.06 7 1 -0.10 -0.09 0.00 0.49 0.43 0.00 0.00 0.00 0.73 8 1 -0.10 0.01 -0.01 0.50 -0.05 0.07 -0.40 0.25 0.07 9 1 -0.10 0.01 0.01 0.50 -0.05 -0.07 0.40 -0.25 0.07 10 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 11 1 0.02 0.53 0.43 0.06 0.10 0.09 0.00 0.00 0.00 12 1 0.02 0.53 -0.43 0.06 0.10 -0.09 0.00 0.00 0.00 13 1 0.03 -0.08 -0.06 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 1 0.03 -0.08 0.06 -0.01 -0.04 0.03 0.00 0.00 0.00 15 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1519.1941 1525.9636 1530.4051 Red. masses -- 1.0583 1.0482 1.0409 Frc consts -- 1.4391 1.4381 1.4364 IR Inten -- 3.6141 7.9506 6.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 7 1 0.03 0.03 0.00 -0.19 -0.18 0.00 0.00 0.00 0.00 8 1 0.00 -0.04 -0.03 0.14 0.53 0.41 0.00 0.00 0.00 9 1 0.00 -0.04 0.03 0.14 0.53 -0.41 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.05 0.01 0.00 0.00 0.02 -0.01 0.00 12 1 0.01 0.05 -0.05 0.01 0.00 0.00 -0.02 0.01 0.00 13 1 0.05 0.45 0.36 0.00 0.03 0.02 0.03 0.03 0.00 14 1 0.05 0.45 -0.36 0.00 0.03 -0.02 -0.03 -0.03 0.00 15 1 0.13 0.16 0.00 0.01 0.02 0.00 0.00 0.00 0.71 16 1 0.03 -0.29 0.22 0.00 -0.03 0.03 0.45 -0.19 0.05 17 1 0.03 -0.29 -0.22 0.00 -0.03 -0.03 -0.45 0.19 0.05 34 35 36 A A A Frequencies -- 1538.2401 1826.4320 3041.1089 Red. masses -- 1.0757 11.0823 1.0436 Frc consts -- 1.4996 21.7814 5.6865 IR Inten -- 4.8913 192.4803 21.9559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.00 2 6 -0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 -0.03 -0.05 0.00 0.00 0.04 0.00 4 6 -0.01 0.00 0.00 0.16 0.75 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.17 -0.13 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.01 -0.01 -0.13 0.05 -0.03 0.00 0.01 -0.01 9 1 -0.01 -0.01 0.01 -0.13 0.05 0.03 0.00 0.01 0.01 10 8 0.00 0.00 0.00 -0.08 -0.48 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 -0.05 -0.14 -0.11 -0.07 -0.02 -0.23 0.31 12 1 -0.02 -0.06 0.05 -0.14 -0.11 0.07 -0.02 -0.23 -0.31 13 1 0.04 -0.29 -0.24 0.04 0.02 -0.01 0.00 0.02 -0.03 14 1 0.04 -0.29 0.24 0.04 0.02 0.01 0.00 0.02 0.03 15 1 0.19 0.26 0.00 0.03 0.02 0.00 0.29 -0.27 0.00 16 1 0.04 -0.43 0.32 -0.02 -0.01 0.00 0.04 0.30 0.42 17 1 0.04 -0.43 -0.32 -0.02 -0.01 0.00 0.04 0.30 -0.42 37 38 39 A A A Frequencies -- 3044.2063 3062.9680 3070.1103 Red. masses -- 1.0538 1.0607 1.1002 Frc consts -- 5.7541 5.8629 6.1100 IR Inten -- 13.3181 23.0742 3.6339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 -0.02 0.00 0.01 0.07 0.00 0.00 0.00 -0.04 3 6 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.08 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 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.33 0.46 -0.01 -0.09 0.12 0.03 0.39 -0.50 12 1 -0.02 -0.33 -0.46 -0.01 -0.09 -0.12 -0.03 -0.39 -0.50 13 1 0.01 0.09 -0.13 -0.05 -0.39 0.55 -0.02 -0.18 0.23 14 1 0.01 0.09 0.13 -0.05 -0.39 -0.55 0.02 0.18 0.23 15 1 -0.18 0.17 0.00 -0.11 0.11 0.00 0.00 0.00 0.00 16 1 -0.03 -0.20 -0.28 0.00 -0.01 -0.01 -0.01 -0.05 -0.07 17 1 -0.03 -0.20 0.28 0.00 -0.01 0.01 0.01 0.05 -0.07 40 41 42 A A A Frequencies -- 3073.6032 3090.2024 3113.4735 Red. masses -- 1.0297 1.1029 1.1040 Frc consts -- 5.7313 6.2050 6.3052 IR Inten -- 31.9941 0.0003 65.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 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 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.28 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.35 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.35 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.02 -0.01 -0.16 0.21 0.00 0.10 -0.12 12 1 0.00 -0.01 -0.02 0.01 0.16 0.21 0.00 -0.10 -0.12 13 1 0.00 -0.01 0.02 -0.03 -0.25 0.33 0.04 0.29 -0.38 14 1 0.00 -0.01 -0.02 0.03 0.25 0.33 -0.04 -0.29 -0.38 15 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 16 1 0.00 0.00 0.00 -0.04 -0.29 -0.40 -0.05 -0.29 -0.39 17 1 0.00 0.00 0.00 0.04 0.29 -0.40 0.05 0.29 -0.39 43 44 45 A A A Frequencies -- 3116.5365 3146.9504 3179.0483 Red. masses -- 1.1010 1.1074 1.1070 Frc consts -- 6.3007 6.4617 6.5916 IR Inten -- 38.7504 23.8727 19.2058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 0.00 0.00 0.00 0.10 0.04 -0.09 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.54 0.71 0.00 8 1 0.00 0.00 0.00 0.09 0.40 -0.57 0.05 0.16 -0.26 9 1 0.00 0.00 0.00 -0.09 -0.40 -0.57 0.05 0.16 0.27 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.65 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 -0.18 0.27 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 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 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 102.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 216.528177 1520.928465 1692.815978 X 0.999995 0.003309 0.000000 Y -0.003309 0.999995 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40001 0.05695 0.05117 Rotational constants (GHZ): 8.33490 1.18660 1.06612 Zero-point vibrational energy 387991.1 (Joules/Mol) 92.73210 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.84 117.55 192.72 214.27 257.97 (Kelvin) 355.34 442.07 488.13 624.95 840.00 1014.71 1087.57 1288.84 1295.00 1322.32 1486.54 1523.68 1634.71 1641.60 1705.81 1743.60 1768.74 1823.03 1926.98 1941.02 2052.26 2077.00 2147.03 2149.65 2177.83 2185.78 2195.52 2201.91 2213.18 2627.83 4375.47 4379.93 4406.92 4417.20 4422.22 4446.11 4479.59 4484.00 4527.75 4573.94 Zero-point correction= 0.147778 (Hartree/Particle) Thermal correction to Energy= 0.156472 Thermal correction to Enthalpy= 0.157416 Thermal correction to Gibbs Free Energy= 0.113680 Sum of electronic and zero-point Energies= -346.869108 Sum of electronic and thermal Energies= -346.860414 Sum of electronic and thermal Enthalpies= -346.859470 Sum of electronic and thermal Free Energies= -346.903206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.188 28.992 92.051 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.813 Vibrational 96.410 23.031 24.459 Vibration 1 0.594 1.982 5.505 Vibration 2 0.600 1.962 3.850 Vibration 3 0.613 1.919 2.889 Vibration 4 0.618 1.904 2.686 Vibration 5 0.629 1.868 2.336 Vibration 6 0.661 1.768 1.752 Vibration 7 0.697 1.660 1.377 Vibration 8 0.719 1.597 1.216 Vibration 9 0.795 1.395 0.845 Vibration 10 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.514145D-52 -52.288914 -120.399674 Total V=0 0.483174D+16 15.684104 36.113984 Vib (Bot) 0.474606D-65 -65.323667 -150.413302 Vib (Bot) 1 0.585734D+01 0.767700 1.767696 Vib (Bot) 2 0.251999D+01 0.401399 0.924255 Vib (Bot) 3 0.152049D+01 0.181982 0.419029 Vib (Bot) 4 0.136197D+01 0.134167 0.308932 Vib (Bot) 5 0.112049D+01 0.049407 0.113763 Vib (Bot) 6 0.791381D+00 -0.101615 -0.233976 Vib (Bot) 7 0.616412D+00 -0.210129 -0.483840 Vib (Bot) 8 0.547559D+00 -0.261569 -0.602284 Vib (Bot) 9 0.399766D+00 -0.398194 -0.916876 Vib (Bot) 10 0.260003D+00 -0.585021 -1.347061 Vib (V=0) 0.446016D+03 2.649351 6.100356 Vib (V=0) 1 0.637864D+01 0.804728 1.852955 Vib (V=0) 2 0.306912D+01 0.487013 1.121389 Vib (V=0) 3 0.210059D+01 0.322340 0.742216 Vib (V=0) 4 0.195085D+01 0.290224 0.668264 Vib (V=0) 5 0.172698D+01 0.237288 0.546376 Vib (V=0) 6 0.143610D+01 0.157185 0.361931 Vib (V=0) 7 0.129370D+01 0.111834 0.257508 Vib (V=0) 8 0.124150D+01 0.093946 0.216320 Vib (V=0) 9 0.114017D+01 0.056968 0.131174 Vib (V=0) 10 0.106356D+01 0.026763 0.061623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.267278D+06 5.426963 12.496044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004637 0.000000158 0.000006328 2 6 -0.000003464 0.000000577 -0.000007375 3 6 0.000010240 0.000000713 0.000000518 4 6 -0.000028220 -0.000001404 0.000000780 5 8 0.000012173 0.000000023 -0.000001488 6 6 0.000001518 0.000002716 -0.000002534 7 1 0.000000119 -0.000000672 -0.000001085 8 1 -0.000001407 -0.000000497 0.000000480 9 1 -0.000001039 -0.000001298 0.000001287 10 8 0.000011464 0.000000662 -0.000006061 11 1 -0.000001115 -0.000000705 0.000001970 12 1 -0.000001212 0.000000244 0.000002107 13 1 -0.000001725 0.000000188 0.000002393 14 1 -0.000001284 -0.000000619 0.000002510 15 1 0.000000666 -0.000000012 -0.000001489 16 1 -0.000000670 0.000000992 0.000000740 17 1 -0.000000680 -0.000001067 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028220 RMS 0.000005262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012874 RMS 0.000003406 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 --- 0.00044 0.00211 0.00245 0.00260 0.02237 Eigenvalues --- 0.03375 0.03753 0.04001 0.04312 0.04742 Eigenvalues --- 0.04767 0.04967 0.07208 0.08006 0.08661 Eigenvalues --- 0.08917 0.10193 0.12643 0.13052 0.13192 Eigenvalues --- 0.13829 0.16338 0.18757 0.18824 0.19034 Eigenvalues --- 0.19902 0.22620 0.24408 0.24989 0.29143 Eigenvalues --- 0.30435 0.32896 0.33238 0.33529 0.33579 Eigenvalues --- 0.33791 0.34226 0.34257 0.34270 0.34632 Eigenvalues --- 0.34819 0.35585 0.37820 0.45421 0.88186 Angle between quadratic step and forces= 58.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009314 RMS(Int)= 0.00000000 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 2.89378 -0.00001 0.00000 -0.00002 -0.00002 2.89376 R2 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R3 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R4 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R5 2.89136 0.00000 0.00000 0.00001 0.00001 2.89137 R6 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R7 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R8 2.86532 -0.00001 0.00000 -0.00003 -0.00003 2.86529 R9 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R10 2.07610 0.00000 0.00000 -0.00001 -0.00001 2.07609 R11 2.55926 0.00001 0.00000 0.00004 0.00004 2.55930 R12 2.29031 -0.00001 0.00000 -0.00002 -0.00002 2.29029 R13 2.71427 0.00000 0.00000 -0.00001 -0.00001 2.71426 R14 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R15 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R16 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A1 1.93798 0.00000 0.00000 0.00003 0.00003 1.93801 A2 1.94461 0.00000 0.00000 -0.00001 -0.00001 1.94460 A3 1.94462 0.00000 0.00000 -0.00002 -0.00002 1.94460 A4 1.87854 0.00000 0.00000 -0.00001 -0.00001 1.87854 A5 1.87854 0.00000 0.00000 -0.00001 -0.00001 1.87854 A6 1.87638 0.00000 0.00000 0.00001 0.00001 1.87639 A7 1.96221 -0.00001 0.00000 -0.00006 -0.00006 1.96215 A8 1.92198 0.00000 0.00000 0.00003 0.00003 1.92201 A9 1.92198 0.00000 0.00000 0.00003 0.00003 1.92201 A10 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A11 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A12 1.84642 0.00000 0.00000 -0.00001 -0.00001 1.84640 A13 1.97542 0.00000 0.00000 0.00002 0.00002 1.97544 A14 1.93977 0.00000 0.00000 -0.00001 -0.00001 1.93976 A15 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A16 1.88220 0.00000 0.00000 -0.00002 -0.00002 1.88218 A17 1.88220 0.00000 0.00000 -0.00002 -0.00002 1.88218 A18 1.83800 0.00000 0.00000 0.00002 0.00002 1.83803 A19 1.93459 -0.00001 0.00000 -0.00006 -0.00006 1.93453 A20 2.19616 0.00001 0.00000 0.00005 0.00005 2.19622 A21 2.15243 0.00000 0.00000 0.00001 0.00001 2.15244 A22 2.01307 0.00000 0.00000 -0.00001 -0.00001 2.01307 A23 1.84303 0.00000 0.00000 0.00000 0.00000 1.84303 A24 1.93139 0.00000 0.00000 0.00001 0.00001 1.93139 A25 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A26 1.92937 0.00000 0.00000 0.00001 0.00001 1.92938 A27 1.92939 0.00000 0.00000 -0.00001 -0.00001 1.92938 A28 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01482 0.00000 0.00000 -0.00001 -0.00001 -1.01482 D3 1.01481 0.00000 0.00000 0.00002 0.00002 1.01482 D4 -1.04778 0.00000 0.00000 0.00000 0.00000 -1.04778 D5 1.07899 0.00000 0.00000 0.00000 0.00000 1.07899 D6 3.10862 0.00000 0.00000 0.00002 0.00002 3.10864 D7 1.04778 0.00000 0.00000 0.00000 0.00000 1.04778 D8 -3.10863 0.00000 0.00000 -0.00001 -0.00001 -3.10864 D9 -1.07901 0.00000 0.00000 0.00002 0.00002 -1.07899 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.02048 0.00000 0.00000 -0.00001 -0.00001 -1.02049 D12 1.02048 0.00000 0.00000 0.00001 0.00001 1.02050 D13 1.00450 0.00000 0.00000 -0.00001 -0.00001 1.00449 D14 3.12561 0.00000 0.00000 -0.00002 -0.00002 3.12559 D15 -1.11661 0.00000 0.00000 0.00000 0.00000 -1.11661 D16 -1.00449 0.00000 0.00000 0.00000 0.00000 -1.00449 D17 1.11662 0.00000 0.00000 -0.00001 -0.00001 1.11661 D18 -3.12560 0.00000 0.00000 0.00001 0.00001 -3.12559 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.98842 0.00000 0.00000 0.00002 0.00002 0.98844 D22 -2.15316 0.00000 0.00000 0.00001 0.00001 -2.15315 D23 -0.98844 0.00000 0.00000 0.00001 0.00001 -0.98843 D24 2.15316 0.00000 0.00000 0.00000 0.00000 2.15316 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D28 -1.05346 0.00000 0.00000 0.00013 0.00013 -1.05333 D29 1.05320 0.00000 0.00000 0.00012 0.00012 1.05333 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.946841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5163 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R12 R(4,10) 1.212 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4363 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.038 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4181 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.4182 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6326 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6327 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4264 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1212 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1214 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.0774 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0779 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7918 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1834 -DE/DX = 0.0 ! ! A14 A(2,3,11) 111.1404 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.1401 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.8421 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.8421 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.3098 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8438 -DE/DX = 0.0 ! ! A20 A(3,4,10) 125.831 -DE/DX = 0.0 ! ! A21 A(5,4,10) 123.3252 -DE/DX = 0.0 ! ! A22 A(4,5,6) 115.3405 -DE/DX = 0.0 ! ! A23 A(5,6,7) 105.598 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.6603 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.6605 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.5447 -DE/DX = 0.0 ! ! A27 A(7,6,9) 110.5459 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.8163 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.1448 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.1441 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -60.0334 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.8218 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.1107 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 60.0333 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.1115 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.8226 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.4693 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.4693 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.5535 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.0843 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -63.9772 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.553 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.9778 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.0836 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -180.0003 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 56.6325 -DE/DX = 0.0 ! ! D22 D(11,3,4,10) -123.367 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -56.6333 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 123.3672 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -179.9994 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 179.9936 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.3586 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 59.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:00:58 2019.