Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324307/Gau-24286.inp" -scrdir="/scratch/webmo-13362/324307/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24287. 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 2-methylpropanoate ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 O 7 B12 2 A11 1 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 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.5 B8 1.5 B9 1.09 B10 1.09 B11 1.09 B12 1.275 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 180. D6 180. D7 -180. D8 -60. D9 60. D10 0. 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(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.5 estimate D2E/DX2 ! ! R12 R(7,13) 1.275 estimate D2E/DX2 ! ! R13 R(8,9) 1.5 estimate D2E/DX2 ! ! R14 R(9,10) 1.09 estimate D2E/DX2 ! ! R15 R(9,11) 1.09 estimate D2E/DX2 ! ! R16 R(9,12) 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(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,13) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A24 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A25 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A26 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A28 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,7) -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(16,1,2,7) 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(17,1,2,7) 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(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(14,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,7,13) 0.0 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -60.0 estimate D2E/DX2 ! ! D22 D(3,2,7,13) 120.0 estimate D2E/DX2 ! ! D23 D(14,2,7,8) 60.0 estimate D2E/DX2 ! ! D24 D(14,2,7,13) -120.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(13,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D28 D(7,8,9,11) -60.0 estimate D2E/DX2 ! ! D29 D(7,8,9,12) 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 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 8 0 -0.863010 1.494777 3.528078 9 6 0 -1.570117 2.719522 4.028078 10 1 0 -1.570117 2.719522 5.118078 11 1 0 -1.056286 3.609503 3.664745 12 1 0 -2.597779 2.719522 3.664745 13 8 0 -1.210514 2.096671 1.224800 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 O 3.927656 2.632793 3.125406 2.782322 4.131286 9 C 5.107493 4.006445 4.519752 4.160687 5.567542 10 H 6.004647 4.760642 5.091287 4.519752 6.105951 11 H 5.251153 4.319583 4.681483 4.426230 5.768685 12 H 5.251153 4.319583 5.137368 4.905892 6.144427 13 O 2.713210 2.441460 3.488708 3.894276 4.384655 14 H 2.163046 1.090000 2.163046 2.488748 2.488748 15 H 1.090000 2.163046 3.462461 4.294772 3.737486 16 H 1.090000 2.163046 2.740870 3.737486 3.080996 17 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 O 3.427278 1.500000 0.000000 9 C 4.616950 2.598076 1.500000 0.000000 10 H 5.253698 3.499006 2.127933 1.090000 0.000000 11 H 4.519752 2.870214 2.127933 1.090000 1.779963 12 H 5.298367 2.870214 2.127933 1.090000 1.779963 13 O 3.429462 1.275000 2.405852 2.894067 3.959150 14 H 3.059760 2.163046 2.906681 4.319583 4.947609 15 H 3.737486 2.740870 4.171876 5.193703 6.142958 16 H 2.514809 2.740870 4.171876 5.193703 6.142958 17 H 3.080996 3.462461 4.767163 6.054407 6.886017 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 2.875026 2.875026 0.000000 14 H 4.862323 4.524812 3.140998 0.000000 15 H 5.408766 5.107493 2.636595 2.488748 0.000000 16 H 5.107493 5.408766 2.636595 3.059760 1.779963 17 H 6.239875 6.239875 3.796792 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 -2.200804 -0.868209 -0.119049 2 6 0 -1.169668 0.231021 -0.435361 3 6 0 -1.487012 1.487346 0.396830 4 1 0 -0.757182 2.265372 0.172947 5 1 0 -2.486512 1.844537 0.148810 6 1 0 -1.441956 1.241345 1.457751 7 6 0 0.242469 -0.273635 -0.084946 8 8 0 1.431609 0.614577 -0.301799 9 6 0 2.807068 0.123029 0.039513 10 1 0 3.536898 0.901055 -0.184370 11 1 0 2.852125 -0.122972 1.100434 12 1 0 3.031682 -0.766188 -0.549505 13 8 0 0.400840 -1.446431 0.389494 14 1 0 -1.214725 0.477021 -1.496282 15 1 0 -1.976191 -1.757426 -0.708067 16 1 0 -2.155748 -1.114209 0.941872 17 1 0 -3.200304 -0.511017 -0.367069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6341089 1.6475179 1.3153666 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 310.9999756875 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= 3.33D-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) = -346.986146303 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -- -19.17844 -19.14154 -10.32540 -10.23984 -10.21683 Alpha occ. eigenvalues -- -10.18474 -10.17741 -1.03664 -0.97465 -0.80746 Alpha occ. eigenvalues -- -0.70546 -0.68801 -0.62816 -0.53701 -0.49717 Alpha occ. eigenvalues -- -0.45837 -0.45267 -0.44305 -0.43072 -0.40951 Alpha occ. eigenvalues -- -0.39382 -0.37385 -0.36910 -0.34931 -0.34279 Alpha occ. eigenvalues -- -0.33131 -0.28430 -0.26251 Alpha virt. eigenvalues -- -0.01435 0.06806 0.09924 0.11875 0.13664 Alpha virt. eigenvalues -- 0.14793 0.15466 0.16110 0.16847 0.17565 Alpha virt. eigenvalues -- 0.18620 0.19683 0.20691 0.21948 0.23227 Alpha virt. eigenvalues -- 0.29692 0.34367 0.49803 0.50952 0.51852 Alpha virt. eigenvalues -- 0.52403 0.53454 0.55558 0.56477 0.59054 Alpha virt. eigenvalues -- 0.61916 0.68064 0.68957 0.72724 0.73333 Alpha virt. eigenvalues -- 0.75611 0.80507 0.82632 0.84094 0.85991 Alpha virt. eigenvalues -- 0.88397 0.88481 0.89856 0.90971 0.91633 Alpha virt. eigenvalues -- 0.93838 0.94204 0.97425 0.98321 0.99673 Alpha virt. eigenvalues -- 1.02454 1.09041 1.11309 1.13490 1.25180 Alpha virt. eigenvalues -- 1.29444 1.36444 1.39066 1.43001 1.49005 Alpha virt. eigenvalues -- 1.53902 1.55005 1.62763 1.66576 1.72034 Alpha virt. eigenvalues -- 1.76313 1.77612 1.79237 1.84487 1.87733 Alpha virt. eigenvalues -- 1.89498 1.91690 1.92965 2.00090 2.02715 Alpha virt. eigenvalues -- 2.04345 2.09453 2.11130 2.12782 2.21900 Alpha virt. eigenvalues -- 2.24327 2.25289 2.27237 2.31689 2.34987 Alpha virt. eigenvalues -- 2.37459 2.45389 2.47213 2.53946 2.58062 Alpha virt. eigenvalues -- 2.67854 2.73644 2.84283 2.94722 3.00552 Alpha virt. eigenvalues -- 3.89060 3.99568 4.16182 4.24319 4.30222 Alpha virt. eigenvalues -- 4.30996 4.58395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081479 0.367801 -0.056862 0.005195 -0.003147 -0.005664 2 C 0.367801 5.071092 0.353225 -0.031036 -0.031483 -0.036625 3 C -0.056862 0.353225 5.103687 0.371054 0.373472 0.377886 4 H 0.005195 -0.031036 0.371054 0.540902 -0.025990 -0.027135 5 H -0.003147 -0.031483 0.373472 -0.025990 0.561444 -0.029607 6 H -0.005664 -0.036625 0.377886 -0.027135 -0.029607 0.556854 7 C -0.040837 0.341433 -0.036291 -0.005096 0.004200 -0.004534 8 O 0.001959 -0.060851 0.001643 0.005599 0.000031 -0.000097 9 C -0.000100 0.003610 -0.000051 -0.000166 0.000003 -0.000033 10 H 0.000001 -0.000026 0.000002 -0.000005 0.000000 -0.000001 11 H 0.000003 0.000169 -0.000063 0.000016 0.000000 0.000008 12 H 0.000001 -0.000022 0.000008 0.000009 0.000000 0.000000 13 O 0.000727 -0.074313 -0.000326 0.000051 -0.000064 0.000837 14 H -0.041015 0.366389 -0.036156 -0.002546 -0.004895 0.005445 15 H 0.373752 -0.029667 0.005240 -0.000203 0.000001 -0.000006 16 H 0.378906 -0.031626 -0.005491 -0.000012 -0.000380 0.005722 17 H 0.360259 -0.031555 -0.003856 -0.000025 0.003235 -0.000134 7 8 9 10 11 12 1 C -0.040837 0.001959 -0.000100 0.000001 0.000003 0.000001 2 C 0.341433 -0.060851 0.003610 -0.000026 0.000169 -0.000022 3 C -0.036291 0.001643 -0.000051 0.000002 -0.000063 0.000008 4 H -0.005096 0.005599 -0.000166 -0.000005 0.000016 0.000009 5 H 0.004200 0.000031 0.000003 0.000000 0.000000 0.000000 6 H -0.004534 -0.000097 -0.000033 -0.000001 0.000008 0.000000 7 C 4.470527 0.217065 -0.009572 0.002857 -0.003721 -0.004104 8 O 0.217065 8.294749 0.203262 -0.024506 -0.029609 -0.029473 9 C -0.009572 0.203262 4.882410 0.377738 0.370646 0.371015 10 H 0.002857 -0.024506 0.377738 0.544337 -0.034803 -0.034743 11 H -0.003721 -0.029609 0.370646 -0.034803 0.558666 -0.035640 12 H -0.004104 -0.029473 0.371015 -0.034743 -0.035640 0.558479 13 O 0.491036 -0.063192 0.005060 0.000193 0.004330 0.004263 14 H -0.033038 0.001412 -0.000122 -0.000003 0.000005 -0.000013 15 H -0.003353 0.000027 -0.000002 0.000000 -0.000001 0.000000 16 H -0.006507 0.000030 -0.000004 0.000000 0.000000 -0.000001 17 H 0.005123 -0.000010 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000727 -0.041015 0.373752 0.378906 0.360259 2 C -0.074313 0.366389 -0.029667 -0.031626 -0.031555 3 C -0.000326 -0.036156 0.005240 -0.005491 -0.003856 4 H 0.000051 -0.002546 -0.000203 -0.000012 -0.000025 5 H -0.000064 -0.004895 0.000001 -0.000380 0.003235 6 H 0.000837 0.005445 -0.000006 0.005722 -0.000134 7 C 0.491036 -0.033038 -0.003353 -0.006507 0.005123 8 O -0.063192 0.001412 0.000027 0.000030 -0.000010 9 C 0.005060 -0.000122 -0.000002 -0.000004 0.000000 10 H 0.000193 -0.000003 0.000000 0.000000 0.000000 11 H 0.004330 0.000005 -0.000001 0.000000 0.000000 12 H 0.004263 -0.000013 0.000000 -0.000001 0.000000 13 O 8.088655 0.001474 0.003866 0.004443 0.000879 14 H 0.001474 0.576313 -0.002572 0.005145 -0.002574 15 H 0.003866 -0.002572 0.543412 -0.024767 -0.028605 16 H 0.004443 0.005145 -0.024767 0.541527 -0.029886 17 H 0.000879 -0.002574 -0.028605 -0.029886 0.587574 Mulliken charges: 1 1 C -0.422457 2 C -0.176517 3 C -0.447121 4 H 0.169388 5 H 0.153180 6 H 0.157086 7 C 0.614813 8 O -0.518037 9 C -0.203695 10 H 0.168960 11 H 0.169993 12 H 0.170220 13 O -0.467919 14 H 0.166750 15 H 0.162879 16 H 0.162901 17 H 0.139575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C -0.009766 3 C 0.032533 7 C 0.614813 8 O -0.518037 9 C 0.305479 13 O -0.467919 Electronic spatial extent (au): = 953.9406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0059 Y= 1.4377 Z= -0.4784 Tot= 1.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8149 YY= -47.4931 ZZ= -42.4285 XY= -0.2748 XZ= 0.8698 YZ= 1.6495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7639 YY= -5.9143 ZZ= -0.8497 XY= -0.2748 XZ= 0.8698 YZ= 1.6495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.5535 YYY= 2.6633 ZZZ= 0.9012 XYY= 0.6410 XXY= 1.1011 XXZ= -0.0190 XZZ= 1.8917 YZZ= -1.4484 YYZ= -2.7373 XYZ= 1.6620 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -770.6290 YYYY= -297.3294 ZZZZ= -87.6100 XXXY= 3.5159 XXXZ= 2.4711 YYYX= 4.4219 YYYZ= 0.2552 ZZZX= 1.0152 ZZZY= -3.0844 XXYY= -190.6024 XXZZ= -157.9195 YYZZ= -64.2675 XXYZ= -0.9863 YYXZ= -0.4783 ZZXY= -0.0631 N-N= 3.109999756875D+02 E-N=-1.430889704225D+03 KE= 3.432501166300D+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 -0.007728943 0.001103280 0.010028351 2 6 0.007803839 0.012284641 0.007835604 3 6 -0.008920416 -0.002261312 0.006403067 4 1 0.004278937 0.000369719 0.002734527 5 1 0.003143238 -0.001556586 -0.000341340 6 1 0.003826164 0.001640572 -0.000043170 7 6 -0.054343527 0.082318870 -0.011761677 8 8 0.005800969 -0.009555162 -0.043803866 9 6 0.010923984 -0.018383286 -0.029531999 10 1 0.005726970 -0.009906129 -0.000098178 11 1 0.000567776 0.001373932 -0.001811192 12 1 -0.001468040 0.000093730 -0.001898132 13 8 0.032752172 -0.054646168 0.066562613 14 1 -0.003002369 -0.002138385 0.004906768 15 1 -0.000152260 0.001102054 -0.004986420 16 1 -0.000666685 0.000956064 -0.003310278 17 1 0.001458191 -0.002795834 -0.000884678 ------------------------------------------------------------------- Cartesian Forces: Max 0.082318870 RMS 0.021039500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091672573 RMS 0.017132738 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 0.04267 0.04635 0.05443 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.09988 0.09988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17421 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=-4.96088343D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.10367929 RMS(Int)= 0.00188255 Iteration 2 RMS(Cart)= 0.00252744 RMS(Int)= 0.00010342 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00010332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00084 0.00000 -0.00209 -0.00209 2.90808 R2 2.05980 0.00181 0.00000 0.00377 0.00377 2.06357 R3 2.05980 0.00157 0.00000 0.00327 0.00327 2.06307 R4 2.05980 0.00326 0.00000 0.00681 0.00681 2.06661 R5 2.91018 0.00511 0.00000 0.01266 0.01266 2.92283 R6 2.91018 -0.01454 0.00000 -0.03602 -0.03602 2.87416 R7 2.05980 0.00480 0.00000 0.01000 0.01000 2.06981 R8 2.05980 0.00273 0.00000 0.00570 0.00570 2.06550 R9 2.05980 0.00287 0.00000 0.00598 0.00598 2.06578 R10 2.05980 0.00316 0.00000 0.00658 0.00658 2.06639 R11 2.83459 -0.08356 0.00000 -0.18564 -0.18564 2.64895 R12 2.40940 -0.09167 0.00000 -0.09553 -0.09553 2.31387 R13 2.83459 -0.04044 0.00000 -0.08984 -0.08984 2.74475 R14 2.05980 -0.00010 0.00000 -0.00020 -0.00020 2.05960 R15 2.05980 0.00199 0.00000 0.00416 0.00416 2.06396 R16 2.05980 0.00201 0.00000 0.00420 0.00420 2.06400 A1 1.91063 0.00629 0.00000 0.02544 0.02535 1.93599 A2 1.91063 0.00329 0.00000 0.01277 0.01268 1.92332 A3 1.91063 -0.00196 0.00000 -0.00809 -0.00805 1.90258 A4 1.91063 -0.00457 0.00000 -0.01744 -0.01764 1.89299 A5 1.91063 -0.00201 0.00000 -0.00746 -0.00743 1.90320 A6 1.91063 -0.00103 0.00000 -0.00522 -0.00519 1.90545 A7 1.91063 0.00624 0.00000 0.03151 0.03145 1.94208 A8 1.91063 -0.00109 0.00000 0.00229 0.00207 1.91270 A9 1.91063 -0.00061 0.00000 -0.00077 -0.00068 1.90995 A10 1.91063 -0.00108 0.00000 0.00032 0.00000 1.91063 A11 1.91063 -0.00244 0.00000 -0.01437 -0.01449 1.89614 A12 1.91063 -0.00103 0.00000 -0.01898 -0.01906 1.89157 A13 1.91063 0.00549 0.00000 0.02280 0.02268 1.93331 A14 1.91063 0.00132 0.00000 0.00471 0.00466 1.91530 A15 1.91063 0.00244 0.00000 0.00908 0.00900 1.91964 A16 1.91063 -0.00303 0.00000 -0.01084 -0.01094 1.89969 A17 1.91063 -0.00363 0.00000 -0.01332 -0.01346 1.89717 A18 1.91063 -0.00259 0.00000 -0.01243 -0.01243 1.89820 A19 2.09440 -0.03364 0.00000 -0.09312 -0.09316 2.00124 A20 2.09440 0.02790 0.00000 0.07725 0.07721 2.17161 A21 2.09440 0.00573 0.00000 0.01588 0.01585 2.11024 A22 2.09440 -0.03852 0.00000 -0.10666 -0.10666 1.98774 A23 1.91063 -0.01758 0.00000 -0.07160 -0.07180 1.83883 A24 1.91063 0.00249 0.00000 0.01090 0.01071 1.92134 A25 1.91063 0.00226 0.00000 0.00995 0.00976 1.92039 A26 1.91063 0.00597 0.00000 0.02160 0.02140 1.93204 A27 1.91063 0.00603 0.00000 0.02178 0.02156 1.93219 A28 1.91063 0.00083 0.00000 0.00738 0.00718 1.91781 D1 -3.14159 -0.00044 0.00000 -0.00617 -0.00626 3.13533 D2 -1.04720 0.00139 0.00000 0.01492 0.01493 -1.03227 D3 1.04720 -0.00090 0.00000 -0.00740 -0.00751 1.03969 D4 -1.04720 -0.00018 0.00000 -0.00413 -0.00410 -1.05130 D5 1.04720 0.00166 0.00000 0.01696 0.01709 1.06429 D6 3.14159 -0.00064 0.00000 -0.00536 -0.00535 3.13625 D7 1.04720 -0.00063 0.00000 -0.00766 -0.00769 1.03951 D8 3.14159 0.00120 0.00000 0.01343 0.01351 -3.12809 D9 -1.04720 -0.00109 0.00000 -0.00889 -0.00893 -1.05613 D10 3.14159 0.00001 0.00000 0.00316 0.00326 -3.13833 D11 -1.04720 0.00047 0.00000 0.00673 0.00684 -1.04035 D12 1.04720 -0.00041 0.00000 -0.00005 0.00000 1.04720 D13 1.04720 -0.00182 0.00000 -0.01914 -0.01914 1.02805 D14 3.14159 -0.00136 0.00000 -0.01557 -0.01556 3.12603 D15 -1.04720 -0.00224 0.00000 -0.02235 -0.02241 -1.06960 D16 -1.04720 0.00159 0.00000 0.01272 0.01266 -1.03454 D17 1.04720 0.00205 0.00000 0.01628 0.01624 1.06344 D18 3.14159 0.00118 0.00000 0.00950 0.00940 -3.13219 D19 3.14159 -0.00248 0.00000 -0.01229 -0.01215 3.12944 D20 0.00000 -0.00342 0.00000 -0.02725 -0.02726 -0.02726 D21 -1.04720 0.00384 0.00000 0.02790 0.02791 -1.01929 D22 2.09440 0.00290 0.00000 0.01294 0.01280 2.10720 D23 1.04720 -0.00044 0.00000 -0.00112 -0.00105 1.04615 D24 -2.09440 -0.00138 0.00000 -0.01609 -0.01616 -2.11055 D25 3.14159 -0.00068 0.00000 -0.01079 -0.01057 3.13102 D26 0.00000 0.00026 0.00000 0.00417 0.00395 0.00395 D27 -3.14159 -0.00003 0.00000 -0.00026 -0.00024 3.14135 D28 -1.04720 -0.00196 0.00000 -0.01098 -0.01097 -1.05817 D29 1.04720 0.00197 0.00000 0.01082 0.01080 1.05800 Item Value Threshold Converged? Maximum Force 0.091673 0.000450 NO RMS Force 0.017133 0.000300 NO Maximum Displacement 0.274064 0.001800 NO RMS Displacement 0.103167 0.001200 NO Predicted change in Energy=-2.644155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040517 0.031378 0.027335 2 6 0 -0.026630 0.057232 1.565947 3 6 0 1.419595 0.050475 2.114270 4 1 0 1.419840 0.065614 3.207181 5 1 0 1.939436 -0.848770 1.773488 6 1 0 1.961016 0.928470 1.751371 7 6 0 -0.750963 1.299359 2.061651 8 8 0 -0.814761 1.421670 3.456610 9 6 0 -1.497570 2.620258 3.911353 10 1 0 -1.466970 2.574494 4.999856 11 1 0 -0.977436 3.509097 3.547586 12 1 0 -2.529584 2.621367 3.553729 13 8 0 -1.237704 2.154105 1.332426 14 1 0 -0.550759 -0.824526 1.949953 15 1 0 -1.063968 0.029893 -0.353456 16 1 0 0.474540 0.908570 -0.369059 17 1 0 0.470185 -0.871743 -0.318383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538892 0.000000 3 C 2.547075 1.546697 0.000000 4 H 3.499320 2.187692 1.093016 0.000000 5 H 2.782792 2.174703 1.093165 1.778077 0.000000 6 H 2.789840 2.178113 1.093484 1.776731 1.777509 7 C 2.500190 1.520940 2.504755 2.747134 3.454815 8 O 3.780515 2.461188 2.945234 2.625746 3.946316 9 C 4.889877 3.772757 4.282890 3.941236 5.330820 10 H 5.764388 4.494765 4.798910 4.223959 5.807908 11 H 5.036319 4.092224 4.445472 4.209558 5.535935 12 H 5.033781 4.097663 4.927224 4.716981 5.931547 13 O 2.764505 2.432716 3.478186 3.865105 4.393861 14 H 2.165497 1.095294 2.162157 2.501246 2.496558 15 H 1.091996 2.181954 3.501168 4.341510 3.783699 16 H 1.091732 2.172601 2.792200 3.793898 3.134434 17 H 1.093602 2.158823 2.769416 3.769626 2.556394 6 7 8 9 10 6 H 0.000000 7 C 2.754752 0.000000 8 O 3.294849 1.401763 0.000000 9 C 4.414691 2.392404 1.452457 0.000000 10 H 5.001314 3.282024 2.033712 1.089894 0.000000 11 H 4.303548 2.672496 2.095732 1.092201 1.795053 12 H 5.126391 2.671609 2.095070 1.092222 1.795168 13 O 3.451015 1.224450 2.286372 2.633571 3.698558 14 H 3.069437 2.136222 2.717556 4.075547 4.657756 15 H 3.793186 2.746317 4.063957 5.008652 5.940989 16 H 2.589639 2.750077 4.069560 5.014083 5.947269 17 H 3.122054 3.445206 4.600152 5.827246 6.626672 11 12 13 14 15 11 H 0.000000 12 H 1.788090 0.000000 13 O 2.609727 2.611795 0.000000 14 H 4.638403 4.285093 3.118570 0.000000 15 H 5.227856 4.912215 2.717473 2.509802 0.000000 16 H 4.920476 5.229407 2.716282 3.071267 1.771814 17 H 6.019392 6.016118 3.846792 2.487951 1.779832 16 17 16 H 0.000000 17 H 1.781039 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 -2.146797 -0.901466 -0.117312 2 6 0 -1.116541 0.201882 -0.416285 3 6 0 -1.419282 1.485991 0.390984 4 1 0 -0.684966 2.264873 0.170064 5 1 0 -2.415235 1.856838 0.134937 6 1 0 -1.389316 1.269668 1.462438 7 6 0 0.278627 -0.296312 -0.071947 8 8 0 1.306138 0.624560 -0.319243 9 6 0 2.629353 0.136830 0.028398 10 1 0 3.310834 0.951237 -0.216947 11 1 0 2.674907 -0.096763 1.094354 12 1 0 2.865531 -0.754144 -0.557547 13 8 0 0.522833 -1.399471 0.399944 14 1 0 -1.142645 0.445204 -1.483891 15 1 0 -1.931454 -1.802937 -0.694748 16 1 0 -2.127459 -1.157743 0.943737 17 1 0 -3.144129 -0.538498 -0.381034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6679688 1.8045516 1.4166335 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 319.2727013978 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= 3.31D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.005064 -0.003023 -0.007390 Ang= 1.08 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) = -347.013664648 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.001254372 -0.002576500 0.007068047 2 6 0.005844848 0.005545814 0.000347846 3 6 -0.005766005 -0.001986420 0.001669135 4 1 0.001114058 0.000055256 0.000148573 5 1 0.001586693 -0.000383979 -0.000311614 6 1 0.001960835 0.000517481 -0.000205608 7 6 -0.016197553 0.023785541 0.011918141 8 8 0.001008581 -0.002887395 -0.026726755 9 6 0.005237541 -0.009184861 -0.003631111 10 1 0.000301972 -0.000561499 0.000478797 11 1 -0.001175042 0.000894560 -0.000225522 12 1 -0.000213605 0.001515694 -0.000210205 13 8 0.008611724 -0.014938552 0.012328563 14 1 -0.001291983 -0.000389375 0.002497002 15 1 -0.000232624 0.000431169 -0.001564226 16 1 0.000086895 0.000652954 -0.001756023 17 1 0.000378036 -0.000489888 -0.001825040 ------------------------------------------------------------------- Cartesian Forces: Max 0.026726755 RMS 0.006949004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031279724 RMS 0.005132911 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= -2.75D-02 DEPred=-2.64D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2498D-01 Trust test= 1.04D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.04006 0.04591 0.05534 0.05538 Eigenvalues --- 0.05643 0.05652 0.05692 0.09944 0.10398 Eigenvalues --- 0.15873 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16424 0.16527 Eigenvalues --- 0.17609 0.23035 0.24999 0.26974 0.28459 Eigenvalues --- 0.28519 0.28718 0.30850 0.33475 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34883 0.74468 RFO step: Lambda=-2.82556066D-03 EMin= 2.36797931D-03 Quartic linear search produced a step of 0.28355. Iteration 1 RMS(Cart)= 0.08092039 RMS(Int)= 0.00353493 Iteration 2 RMS(Cart)= 0.00706911 RMS(Int)= 0.00101661 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00101656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90808 -0.00188 -0.00059 -0.00747 -0.00806 2.90002 R2 2.06357 0.00077 0.00107 0.00130 0.00237 2.06595 R3 2.06307 0.00120 0.00093 0.00310 0.00403 2.06710 R4 2.06661 0.00116 0.00193 0.00152 0.00345 2.07006 R5 2.92283 -0.00057 0.00359 -0.00794 -0.00435 2.91848 R6 2.87416 -0.00195 -0.01021 0.00667 -0.00354 2.87062 R7 2.06981 0.00181 0.00284 0.00263 0.00547 2.07528 R8 2.06550 0.00015 0.00162 -0.00173 -0.00011 2.06539 R9 2.06578 0.00117 0.00170 0.00190 0.00359 2.06938 R10 2.06639 0.00145 0.00187 0.00270 0.00457 2.07096 R11 2.64895 -0.03128 -0.05264 -0.04729 -0.09993 2.54902 R12 2.31387 -0.02119 -0.02709 -0.00514 -0.03223 2.28164 R13 2.74475 -0.00913 -0.02548 0.00071 -0.02477 2.71998 R14 2.05960 0.00051 -0.00006 0.00196 0.00190 2.06150 R15 2.06396 0.00024 0.00118 -0.00076 0.00042 2.06438 R16 2.06400 0.00027 0.00119 -0.00069 0.00050 2.06450 A1 1.93599 0.00131 0.00719 -0.00470 0.00244 1.93843 A2 1.92332 0.00133 0.00360 0.00252 0.00604 1.92936 A3 1.90258 0.00174 -0.00228 0.02018 0.01783 1.92041 A4 1.89299 -0.00165 -0.00500 -0.00705 -0.01210 1.88089 A5 1.90320 -0.00135 -0.00211 -0.00463 -0.00679 1.89642 A6 1.90545 -0.00147 -0.00147 -0.00665 -0.00820 1.89724 A7 1.94208 0.00073 0.00892 -0.00361 0.00506 1.94714 A8 1.91270 0.00080 0.00059 0.01362 0.01399 1.92669 A9 1.90995 0.00006 -0.00019 -0.00394 -0.00404 1.90591 A10 1.91063 0.00067 0.00000 0.01228 0.01201 1.92264 A11 1.89614 -0.00081 -0.00411 -0.00785 -0.01195 1.88419 A12 1.89157 -0.00153 -0.00540 -0.01096 -0.01631 1.87527 A13 1.93331 0.00122 0.00643 -0.00205 0.00432 1.93763 A14 1.91530 0.00089 0.00132 0.00397 0.00527 1.92056 A15 1.91964 0.00140 0.00255 0.00589 0.00840 1.92804 A16 1.89969 -0.00094 -0.00310 -0.00082 -0.00397 1.89572 A17 1.89717 -0.00117 -0.00382 -0.00065 -0.00454 1.89263 A18 1.89820 -0.00151 -0.00353 -0.00654 -0.01008 1.88812 A19 2.00124 -0.01503 -0.02641 -0.03361 -0.06498 1.93626 A20 2.17161 0.00709 0.02189 0.00210 0.01910 2.19070 A21 2.11024 0.00794 0.00449 0.03397 0.03341 2.14365 A22 1.98774 0.00069 -0.03024 0.05141 0.02117 2.00891 A23 1.83883 -0.00126 -0.02036 0.03144 0.01095 1.84978 A24 1.92134 0.00154 0.00304 0.00541 0.00835 1.92969 A25 1.92039 0.00165 0.00277 0.00686 0.00953 1.92992 A26 1.93204 0.00003 0.00607 -0.00985 -0.00391 1.92813 A27 1.93219 -0.00001 0.00611 -0.01009 -0.00412 1.92807 A28 1.91781 -0.00186 0.00204 -0.02149 -0.01953 1.89828 D1 3.13533 -0.00057 -0.00178 -0.00888 -0.01069 3.12464 D2 -1.03227 0.00129 0.00423 0.01333 0.01761 -1.01466 D3 1.03969 -0.00006 -0.00213 0.00576 0.00362 1.04331 D4 -1.05130 -0.00092 -0.00116 -0.01910 -0.02030 -1.07160 D5 1.06429 0.00094 0.00485 0.00312 0.00800 1.07229 D6 3.13625 -0.00040 -0.00152 -0.00445 -0.00599 3.13026 D7 1.03951 -0.00083 -0.00218 -0.01319 -0.01539 1.02412 D8 -3.12809 0.00103 0.00383 0.00903 0.01291 -3.11517 D9 -1.05613 -0.00032 -0.00253 0.00146 -0.00108 -1.05721 D10 -3.13833 0.00066 0.00092 0.02180 0.02277 -3.11556 D11 -1.04035 0.00085 0.00194 0.02204 0.02403 -1.01632 D12 1.04720 0.00042 0.00000 0.02010 0.02013 1.06733 D13 1.02805 -0.00127 -0.00543 -0.00118 -0.00663 1.02142 D14 3.12603 -0.00108 -0.00441 -0.00094 -0.00537 3.12066 D15 -1.06960 -0.00151 -0.00635 -0.00288 -0.00928 -1.07888 D16 -1.03454 0.00066 0.00359 0.00956 0.01315 -1.02139 D17 1.06344 0.00085 0.00461 0.00981 0.01441 1.07785 D18 -3.13219 0.00042 0.00266 0.00787 0.01051 -3.12169 D19 3.12944 -0.00111 -0.00345 -0.13668 -0.13983 2.98961 D20 -0.02726 -0.00088 -0.00773 0.04999 0.04182 0.01456 D21 -1.01929 0.00074 0.00791 -0.12448 -0.11615 -1.13544 D22 2.10720 0.00097 0.00363 0.06219 0.06550 2.17270 D23 1.04615 -0.00074 -0.00030 -0.13332 -0.13324 0.91291 D24 -2.11055 -0.00051 -0.00458 0.05335 0.04842 -2.06213 D25 3.13102 0.00007 -0.00300 0.10632 0.10368 -3.04848 D26 0.00395 -0.00015 0.00112 -0.07287 -0.07211 -0.06816 D27 3.14135 0.00000 -0.00007 -0.00047 -0.00053 3.14082 D28 -1.05817 0.00011 -0.00311 0.00873 0.00567 -1.05250 D29 1.05800 -0.00013 0.00306 -0.01010 -0.00709 1.05091 Item Value Threshold Converged? Maximum Force 0.031280 0.000450 NO RMS Force 0.005133 0.000300 NO Maximum Displacement 0.258661 0.001800 NO RMS Displacement 0.083702 0.001200 NO Predicted change in Energy=-3.607639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061985 0.010480 0.050578 2 6 0 -0.007337 0.125245 1.579931 3 6 0 1.444346 0.057991 2.102667 4 1 0 1.471059 0.114082 3.193855 5 1 0 1.912914 -0.880847 1.789300 6 1 0 2.036045 0.887105 1.698359 7 6 0 -0.669575 1.413321 2.038044 8 8 0 -0.797986 1.438341 3.380567 9 6 0 -1.523385 2.566120 3.903674 10 1 0 -1.538120 2.437617 4.986879 11 1 0 -1.024598 3.500578 3.636496 12 1 0 -2.541256 2.585290 3.507319 13 8 0 -1.184498 2.232632 1.315976 14 1 0 -0.566390 -0.708706 2.024907 15 1 0 -1.093876 0.041806 -0.309174 16 1 0 0.479486 0.838464 -0.416098 17 1 0 0.392906 -0.932575 -0.271421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534626 0.000000 3 C 2.546048 1.544396 0.000000 4 H 3.498736 2.188728 1.092956 0.000000 5 H 2.778102 2.177940 1.095067 1.777047 0.000000 6 H 2.808093 2.184002 1.095903 1.775749 1.774566 7 C 2.507420 1.519067 2.511922 2.757940 3.463283 8 O 3.697204 2.364665 2.926849 2.633835 3.906372 9 C 4.849055 3.695410 4.282728 3.934848 5.306629 10 H 5.695352 4.392910 4.782928 4.203440 5.757287 11 H 5.095706 4.081317 4.505520 4.229963 5.589096 12 H 4.972473 4.023356 4.923953 4.722690 5.899604 13 O 2.792710 2.428263 3.501252 3.881581 4.417211 14 H 2.160932 1.098189 2.153352 2.488899 2.496416 15 H 1.093252 2.180882 3.501401 4.342273 3.780962 16 H 1.093863 2.174812 2.807894 3.813097 3.142376 17 H 1.095428 2.169489 2.779036 3.777042 2.561186 6 7 8 9 10 6 H 0.000000 7 C 2.777169 0.000000 8 O 3.341470 1.348882 0.000000 9 C 4.511325 2.353404 1.439350 0.000000 10 H 5.098344 3.240243 2.031400 1.090900 0.000000 11 H 4.467007 2.652872 2.090376 1.092422 1.793635 12 H 5.206521 2.652446 2.090586 1.092486 1.793652 13 O 3.511205 1.207394 2.245624 2.631015 3.693589 14 H 3.070165 2.124574 2.549757 3.894879 4.429095 15 H 3.813283 2.751458 3.956268 4.929982 5.829703 16 H 2.626056 2.770130 4.050489 5.065246 5.984997 17 H 3.145024 3.459151 4.514032 5.774466 6.537337 11 12 13 14 15 11 H 0.000000 12 H 1.776145 0.000000 13 O 2.649163 2.601373 0.000000 14 H 4.530479 4.116801 3.088059 0.000000 15 H 5.247496 4.809349 2.729293 2.507877 0.000000 16 H 5.076676 5.250665 2.777162 3.073450 1.766794 17 H 6.077333 5.938313 3.876412 2.498698 1.778023 16 17 16 H 0.000000 17 H 1.779047 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 -2.117775 -0.914458 -0.196511 2 6 0 -1.075212 0.195232 -0.388156 3 6 0 -1.455091 1.472043 0.393254 4 1 0 -0.720755 2.264837 0.229605 5 1 0 -2.436875 1.832486 0.068673 6 1 0 -1.505733 1.262879 1.467819 7 6 0 0.299310 -0.290421 0.038923 8 8 0 1.252451 0.602250 -0.298931 9 6 0 2.604083 0.178284 -0.043838 10 1 0 3.243196 1.000602 -0.368477 11 1 0 2.749235 -0.021315 1.020341 12 1 0 2.834337 -0.729566 -0.606260 13 8 0 0.554827 -1.394140 0.456434 14 1 0 -1.016175 0.455261 -1.453482 15 1 0 -1.849789 -1.808050 -0.766491 16 1 0 -2.186282 -1.198933 0.857489 17 1 0 -3.101281 -0.567162 -0.531269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6723372 1.8317673 1.4385752 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 321.6081909348 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= 3.28D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001060 0.002073 -0.006924 Ang= 0.84 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) = -347.015080167 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000686103 -0.000546408 0.002556664 2 6 0.011610877 0.001417017 -0.005071800 3 6 -0.002198426 -0.001370537 0.000073913 4 1 0.000656241 -0.000054634 0.000459409 5 1 0.000737792 0.000140421 0.000208694 6 1 0.000743068 -0.000180746 -0.000091418 7 6 -0.018333439 -0.016983313 0.001315378 8 8 0.003596678 0.005062825 0.007517344 9 6 0.001173560 -0.000710940 0.000390691 10 1 0.000575356 -0.000645527 -0.000327893 11 1 0.000161896 0.000539107 -0.000008164 12 1 -0.000396546 -0.000311618 -0.000513572 13 8 0.003352796 0.011372754 -0.006259436 14 1 -0.001081836 0.001908518 0.001563339 15 1 -0.000102604 0.000158437 -0.000704975 16 1 0.000108160 0.000057317 -0.000847286 17 1 0.000082530 0.000147330 -0.000260886 ------------------------------------------------------------------- Cartesian Forces: Max 0.018333439 RMS 0.004627019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010030518 RMS 0.002148380 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= -1.42D-03 DEPred=-3.61D-03 R= 3.92D-01 Trust test= 3.92D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00568 0.03772 0.04586 0.05472 0.05488 Eigenvalues --- 0.05554 0.05582 0.05694 0.09863 0.10276 Eigenvalues --- 0.15425 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16426 0.16748 Eigenvalues --- 0.17770 0.21937 0.24822 0.26802 0.28303 Eigenvalues --- 0.28557 0.28568 0.32894 0.34110 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34845 0.35101 0.77086 RFO step: Lambda=-7.53564905D-03 EMin= 2.35571179D-03 Quartic linear search produced a step of -0.34697. Iteration 1 RMS(Cart)= 0.12308650 RMS(Int)= 0.02590643 Iteration 2 RMS(Cart)= 0.06100012 RMS(Int)= 0.00890672 Iteration 3 RMS(Cart)= 0.00237134 RMS(Int)= 0.00882324 Iteration 4 RMS(Cart)= 0.00002651 RMS(Int)= 0.00882323 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00882323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90002 -0.00070 0.00280 -0.01223 -0.00943 2.89059 R2 2.06595 0.00033 -0.00082 0.00429 0.00346 2.06941 R3 2.06710 0.00046 -0.00140 0.00654 0.00515 2.07225 R4 2.07006 -0.00002 -0.00120 0.00534 0.00414 2.07420 R5 2.91848 0.00023 0.00151 -0.00276 -0.00125 2.91724 R6 2.87062 0.00351 0.00123 -0.00086 0.00037 2.87099 R7 2.07528 -0.00027 -0.00190 0.00781 0.00592 2.08119 R8 2.06539 0.00047 0.00004 0.00179 0.00183 2.06722 R9 2.06938 0.00014 -0.00125 0.00572 0.00447 2.07385 R10 2.07096 0.00030 -0.00159 0.00739 0.00580 2.07676 R11 2.54902 0.00662 0.03467 -0.13840 -0.10372 2.44530 R12 2.28164 0.01003 0.01118 -0.04423 -0.03305 2.24860 R13 2.71998 -0.00182 0.00859 -0.04942 -0.04082 2.67915 R14 2.06150 -0.00026 -0.00066 0.00178 0.00112 2.06262 R15 2.06438 0.00054 -0.00014 0.00235 0.00220 2.06658 R16 2.06450 0.00055 -0.00017 0.00249 0.00232 2.06682 A1 1.93843 0.00070 -0.00085 0.01119 0.01029 1.94871 A2 1.92936 0.00081 -0.00210 0.01326 0.01112 1.94048 A3 1.92041 0.00008 -0.00619 0.02043 0.01417 1.93458 A4 1.88089 -0.00075 0.00420 -0.02089 -0.01672 1.86417 A5 1.89642 -0.00035 0.00235 -0.01113 -0.00885 1.88756 A6 1.89724 -0.00056 0.00285 -0.01463 -0.01184 1.88541 A7 1.94714 -0.00032 -0.00176 0.01870 0.01637 1.96352 A8 1.92669 0.00017 -0.00485 0.02317 0.01769 1.94438 A9 1.90591 0.00073 0.00140 -0.00174 -0.00011 1.90581 A10 1.92264 0.00147 -0.00417 0.02544 0.02068 1.94332 A11 1.88419 -0.00027 0.00415 -0.02119 -0.01689 1.86731 A12 1.87527 -0.00186 0.00566 -0.04830 -0.04246 1.83280 A13 1.93763 0.00069 -0.00150 0.01309 0.01151 1.94915 A14 1.92056 0.00077 -0.00183 0.01046 0.00860 1.92916 A15 1.92804 0.00055 -0.00291 0.01423 0.01127 1.93930 A16 1.89572 -0.00071 0.00138 -0.00975 -0.00843 1.88729 A17 1.89263 -0.00054 0.00157 -0.00986 -0.00837 1.88426 A18 1.88812 -0.00083 0.00350 -0.01967 -0.01618 1.87194 A19 1.93626 0.00031 0.02255 -0.06704 -0.08698 1.84928 A20 2.19070 0.00074 -0.00663 0.06645 0.01753 2.20823 A21 2.14365 0.00026 -0.01159 0.07319 0.01724 2.16089 A22 2.00891 0.00196 -0.00735 0.01462 0.00727 2.01618 A23 1.84978 -0.00133 -0.00380 -0.00611 -0.00987 1.83991 A24 1.92969 0.00059 -0.00290 0.01520 0.01232 1.94201 A25 1.92992 -0.00050 -0.00331 0.01130 0.00801 1.93792 A26 1.92813 0.00030 0.00136 -0.00011 0.00129 1.92942 A27 1.92807 0.00068 0.00143 0.00121 0.00269 1.93076 A28 1.89828 0.00024 0.00678 -0.02064 -0.01387 1.88441 D1 3.12464 -0.00059 0.00371 -0.01903 -0.01538 3.10926 D2 -1.01466 0.00120 -0.00611 0.04306 0.03705 -0.97761 D3 1.04331 -0.00053 -0.00126 -0.00320 -0.00446 1.03885 D4 -1.07160 -0.00053 0.00704 -0.02926 -0.02229 -1.09389 D5 1.07229 0.00125 -0.00278 0.03284 0.03014 1.10243 D6 3.13026 -0.00048 0.00208 -0.01342 -0.01137 3.11889 D7 1.02412 -0.00066 0.00534 -0.02583 -0.02057 1.00355 D8 -3.11517 0.00113 -0.00448 0.03626 0.03186 -3.08331 D9 -1.05721 -0.00060 0.00037 -0.01000 -0.00965 -1.06686 D10 -3.11556 0.00015 -0.00790 0.02494 0.01718 -3.09839 D11 -1.01632 0.00022 -0.00834 0.02808 0.01988 -0.99644 D12 1.06733 0.00002 -0.00698 0.01930 0.01242 1.07975 D13 1.02142 -0.00089 0.00230 -0.03572 -0.03352 0.98790 D14 3.12066 -0.00083 0.00186 -0.03258 -0.03081 3.08985 D15 -1.07888 -0.00103 0.00322 -0.04137 -0.03827 -1.11715 D16 -1.02139 0.00068 -0.00456 0.02043 0.01586 -1.00553 D17 1.07785 0.00075 -0.00500 0.02357 0.01856 1.09641 D18 -3.12169 0.00055 -0.00365 0.01478 0.01110 -3.11059 D19 2.98961 0.00399 0.04852 0.18650 0.23108 -3.06249 D20 0.01456 -0.00457 -0.01451 -0.29584 -0.30667 -0.29210 D21 -1.13544 0.00472 0.04030 0.24377 0.28039 -0.85505 D22 2.17270 -0.00384 -0.02273 -0.23857 -0.25736 1.91534 D23 0.91291 0.00413 0.04623 0.20444 0.24686 1.15977 D24 -2.06213 -0.00444 -0.01680 -0.27790 -0.29089 -2.35303 D25 -3.04848 -0.00457 -0.03597 -0.25124 -0.28318 2.95152 D26 -0.06816 0.00378 0.02502 0.21556 0.23655 0.16839 D27 3.14082 -0.00006 0.00018 -0.00159 -0.00140 3.13942 D28 -1.05250 -0.00017 -0.00197 0.00292 0.00091 -1.05160 D29 1.05091 0.00019 0.00246 -0.00555 -0.00305 1.04786 Item Value Threshold Converged? Maximum Force 0.010031 0.000450 NO RMS Force 0.002148 0.000300 NO Maximum Displacement 0.636617 0.001800 NO RMS Displacement 0.178211 0.001200 NO Predicted change in Energy=-7.028258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020806 0.003926 0.021375 2 6 0 -0.089244 0.111831 1.545663 3 6 0 1.309091 0.151102 2.198528 4 1 0 1.244641 0.184429 3.290043 5 1 0 1.890111 -0.736519 1.917619 6 1 0 1.876875 1.031156 1.865557 7 6 0 -0.935852 1.296132 1.980221 8 8 0 -0.842865 1.345697 3.269918 9 6 0 -1.360392 2.518771 3.874955 10 1 0 -1.201237 2.386946 4.946704 11 1 0 -0.841058 3.412052 3.516797 12 1 0 -2.425299 2.636729 3.655258 13 8 0 -1.262712 2.219046 1.304003 14 1 0 -0.607665 -0.772470 1.948348 15 1 0 -1.019134 -0.055685 -0.424717 16 1 0 0.470220 0.881330 -0.416298 17 1 0 0.543075 -0.887532 -0.282116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529635 0.000000 3 C 2.555442 1.543734 0.000000 4 H 3.509720 2.197130 1.093924 0.000000 5 H 2.792061 2.185382 1.097435 1.774352 0.000000 6 H 2.838557 2.193881 1.098974 1.773648 1.768491 7 C 2.518766 1.519261 2.529530 2.775981 3.481617 8 O 3.609593 2.250205 2.684372 2.388855 3.692356 9 C 4.792600 3.582565 3.942385 3.546472 4.999384 10 H 5.597416 4.240254 4.342029 3.684823 5.337398 11 H 4.950364 3.916892 4.122471 3.849559 5.217977 12 H 5.091006 4.035176 4.716574 4.428952 5.746386 13 O 2.845034 2.424000 3.419172 3.790889 4.364880 14 H 2.158801 1.101319 2.142318 2.479282 2.498224 15 H 1.095084 2.185212 3.513517 4.356807 3.796548 16 H 1.096586 2.180463 2.841523 3.849982 3.175011 17 H 1.097618 2.177000 2.796271 3.794946 2.583823 6 7 8 9 10 6 H 0.000000 7 C 2.827506 0.000000 8 O 3.077036 1.293995 0.000000 9 C 4.090301 2.294579 1.417747 0.000000 10 H 4.561403 3.171802 2.006051 1.091492 0.000000 11 H 3.972708 2.616709 2.081052 1.093589 1.795885 12 H 4.928447 2.611781 2.078304 1.093713 1.796817 13 O 3.403443 1.189906 2.191765 2.590206 3.647086 14 H 3.071296 2.094717 2.507688 3.887245 4.395950 15 H 3.848824 2.760085 3.955410 5.023092 5.903538 16 H 2.684770 2.809342 3.940561 4.944411 5.815706 17 H 3.173781 3.474735 4.418720 5.701519 6.411348 11 12 13 14 15 11 H 0.000000 12 H 1.769213 0.000000 13 O 2.549022 2.656025 0.000000 14 H 4.474900 4.223739 3.129446 0.000000 15 H 5.252850 5.086510 2.867438 2.512872 0.000000 16 H 4.857287 5.295567 2.784237 3.080331 1.759614 17 H 5.902032 6.060905 3.927781 2.512451 1.775613 16 17 16 H 0.000000 17 H 1.775439 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 -2.190800 -0.783196 -0.095103 2 6 0 -1.058052 0.200865 -0.392237 3 6 0 -1.196328 1.517910 0.401102 4 1 0 -0.404362 2.228201 0.146258 5 1 0 -2.162611 1.993992 0.191323 6 1 0 -1.151529 1.334489 1.483735 7 6 0 0.302926 -0.437275 -0.171621 8 8 0 1.171307 0.504253 -0.355638 9 6 0 2.499171 0.194939 0.033087 10 1 0 3.083407 1.088763 -0.192969 11 1 0 2.555600 -0.040981 1.099432 12 1 0 2.880785 -0.665720 -0.523550 13 8 0 0.526996 -1.434990 0.436849 14 1 0 -1.079223 0.465326 -1.461122 15 1 0 -2.097021 -1.698528 -0.688888 16 1 0 -2.185667 -1.086828 0.958597 17 1 0 -3.167307 -0.332270 -0.313884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6450113 1.9550326 1.5136806 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 326.6531564975 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= 3.29D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.001480 -0.009166 0.021852 Ang= 2.72 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) = -347.002268298 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0084 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 0.000851845 -0.000591774 -0.003158690 2 6 -0.009610676 -0.019655272 -0.011944386 3 6 0.002330537 0.002450824 -0.000319632 4 1 -0.000185387 -0.000616356 -0.001734716 5 1 -0.002042916 0.000424708 -0.001074941 6 1 -0.001324242 -0.000462259 -0.000048657 7 6 0.062871006 -0.017521692 -0.020356151 8 8 -0.017906927 0.000382633 0.058385478 9 6 -0.005032703 0.009256301 0.010892418 10 1 -0.001157498 0.001462477 -0.000042599 11 1 0.001416830 -0.000882753 -0.000610470 12 1 -0.000298999 -0.000455472 0.000773685 13 8 -0.031557089 0.028370714 -0.031749311 14 1 0.002438567 -0.002504446 -0.001926015 15 1 -0.000094601 -0.000317403 0.000755549 16 1 0.000046557 -0.000255671 0.001329313 17 1 -0.000744304 0.000915440 0.000829125 ------------------------------------------------------------------- Cartesian Forces: Max 0.062871006 RMS 0.015419080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067887064 RMS 0.011716565 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.28D-02 DEPred=-7.03D-03 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.82D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77340. Iteration 1 RMS(Cart)= 0.13931607 RMS(Int)= 0.00977834 Iteration 2 RMS(Cart)= 0.01625637 RMS(Int)= 0.00159006 Iteration 3 RMS(Cart)= 0.00016241 RMS(Int)= 0.00158751 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00158751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89059 0.00026 0.00730 0.00000 0.00730 2.89789 R2 2.06941 -0.00021 -0.00268 0.00000 -0.00268 2.06673 R3 2.07225 -0.00071 -0.00398 0.00000 -0.00398 2.06827 R4 2.07420 -0.00135 -0.00320 0.00000 -0.00320 2.07100 R5 2.91724 -0.00240 0.00097 0.00000 0.00097 2.91820 R6 2.87099 0.01637 -0.00028 0.00000 -0.00028 2.87070 R7 2.08119 0.00016 -0.00458 0.00000 -0.00458 2.07662 R8 2.06722 -0.00174 -0.00142 0.00000 -0.00142 2.06580 R9 2.07385 -0.00115 -0.00346 0.00000 -0.00346 2.07039 R10 2.07676 -0.00104 -0.00449 0.00000 -0.00449 2.07227 R11 2.44530 0.06789 0.08022 0.00000 0.08022 2.52551 R12 2.24860 0.04872 0.02556 0.00000 0.02556 2.27416 R13 2.67915 0.01431 0.03157 0.00000 0.03157 2.71073 R14 2.06262 -0.00039 -0.00086 0.00000 -0.00086 2.06176 R15 2.06658 0.00015 -0.00171 0.00000 -0.00171 2.06488 R16 2.06682 0.00009 -0.00179 0.00000 -0.00179 2.06503 A1 1.94871 -0.00063 -0.00796 0.00000 -0.00795 1.94077 A2 1.94048 -0.00131 -0.00860 0.00000 -0.00859 1.93189 A3 1.93458 -0.00031 -0.01096 0.00000 -0.01094 1.92364 A4 1.86417 0.00113 0.01293 0.00000 0.01293 1.87710 A5 1.88756 0.00046 0.00685 0.00000 0.00686 1.89443 A6 1.88541 0.00079 0.00916 0.00000 0.00917 1.89458 A7 1.96352 -0.00111 -0.01266 0.00000 -0.01255 1.95097 A8 1.94438 -0.00141 -0.01368 0.00000 -0.01356 1.93082 A9 1.90581 -0.00073 0.00008 0.00000 0.00004 1.90585 A10 1.94332 0.00085 -0.01599 0.00000 -0.01588 1.92744 A11 1.86731 0.00038 0.01306 0.00000 0.01303 1.88034 A12 1.83280 0.00230 0.03284 0.00000 0.03281 1.86561 A13 1.94915 0.00037 -0.00890 0.00000 -0.00889 1.94026 A14 1.92916 -0.00277 -0.00665 0.00000 -0.00664 1.92252 A15 1.93930 -0.00077 -0.00871 0.00000 -0.00870 1.93060 A16 1.88729 0.00116 0.00652 0.00000 0.00653 1.89382 A17 1.88426 0.00067 0.00647 0.00000 0.00649 1.89075 A18 1.87194 0.00151 0.01251 0.00000 0.01252 1.88445 A19 1.84928 0.03195 0.06727 0.00000 0.07510 1.92438 A20 2.20823 -0.01143 -0.01356 0.00000 -0.00573 2.20250 A21 2.16089 -0.01159 -0.01333 0.00000 -0.00550 2.15539 A22 2.01618 0.00987 -0.00562 0.00000 -0.00562 2.01056 A23 1.83991 0.00293 0.00763 0.00000 0.00763 1.84754 A24 1.94201 -0.00290 -0.00953 0.00000 -0.00953 1.93248 A25 1.93792 0.00015 -0.00619 0.00000 -0.00619 1.93173 A26 1.92942 -0.00021 -0.00100 0.00000 -0.00100 1.92842 A27 1.93076 -0.00127 -0.00208 0.00000 -0.00208 1.92868 A28 1.88441 0.00124 0.01073 0.00000 0.01073 1.89514 D1 3.10926 -0.00001 0.01189 0.00000 0.01190 3.12116 D2 -0.97761 -0.00087 -0.02866 0.00000 -0.02868 -1.00628 D3 1.03885 0.00069 0.00345 0.00000 0.00345 1.04230 D4 -1.09389 0.00013 0.01724 0.00000 0.01726 -1.07663 D5 1.10243 -0.00073 -0.02331 0.00000 -0.02332 1.07911 D6 3.11889 0.00083 0.00879 0.00000 0.00880 3.12769 D7 1.00355 0.00005 0.01591 0.00000 0.01592 1.01948 D8 -3.08331 -0.00081 -0.02464 0.00000 -0.02466 -3.10797 D9 -1.06686 0.00075 0.00746 0.00000 0.00746 -1.05939 D10 -3.09839 0.00023 -0.01328 0.00000 -0.01331 -3.11170 D11 -0.99644 0.00005 -0.01538 0.00000 -0.01540 -1.01184 D12 1.07975 -0.00035 -0.00961 0.00000 -0.00963 1.07012 D13 0.98790 0.00231 0.02592 0.00000 0.02594 1.01384 D14 3.08985 0.00214 0.02383 0.00000 0.02385 3.11370 D15 -1.11715 0.00173 0.02960 0.00000 0.02962 -1.08753 D16 -1.00553 -0.00108 -0.01226 0.00000 -0.01226 -1.01780 D17 1.09641 -0.00125 -0.01436 0.00000 -0.01436 1.08206 D18 -3.11059 -0.00166 -0.00859 0.00000 -0.00858 -3.11917 D19 -3.06249 -0.01239 -0.17872 0.00000 -0.17880 3.04189 D20 -0.29210 0.01120 0.23718 0.00000 0.23732 -0.05479 D21 -0.85505 -0.01430 -0.21685 0.00000 -0.21699 -1.07204 D22 1.91534 0.00929 0.19905 0.00000 0.19913 2.11447 D23 1.15977 -0.01215 -0.19092 0.00000 -0.19103 0.96874 D24 -2.35303 0.01144 0.22498 0.00000 0.22509 -2.12794 D25 2.95152 0.01161 0.21901 0.00000 0.21900 -3.11267 D26 0.16839 -0.01083 -0.18294 0.00000 -0.18293 -0.01454 D27 3.13942 0.00010 0.00109 0.00000 0.00108 3.14050 D28 -1.05160 0.00006 -0.00070 0.00000 -0.00069 -1.05229 D29 1.04786 -0.00022 0.00236 0.00000 0.00235 1.05021 Item Value Threshold Converged? Maximum Force 0.067887 0.000450 NO RMS Force 0.011717 0.000300 NO Maximum Displacement 0.505849 0.001800 NO RMS Displacement 0.140994 0.001200 NO Predicted change in Energy=-2.579301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052103 0.006639 0.041333 2 6 0 -0.024746 0.120933 1.570318 3 6 0 1.416698 0.076657 2.122563 4 1 0 1.422863 0.128465 3.214493 5 1 0 1.910120 -0.852157 1.815663 6 1 0 2.004967 0.916631 1.734090 7 6 0 -0.728177 1.388301 2.024917 8 8 0 -0.809175 1.419659 3.358537 9 6 0 -1.490591 2.558788 3.902338 10 1 0 -1.468921 2.430036 4.985532 11 1 0 -0.984877 3.484416 3.616980 12 1 0 -2.521519 2.599933 3.542297 13 8 0 -1.198761 2.235039 1.310891 14 1 0 -0.576142 -0.724018 2.005748 15 1 0 -1.077883 0.018270 -0.337807 16 1 0 0.479316 0.845593 -0.418706 17 1 0 0.426682 -0.926244 -0.277328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533495 0.000000 3 C 2.548293 1.544246 0.000000 4 H 3.501329 2.190647 1.093175 0.000000 5 H 2.781383 2.179633 1.095604 1.776447 0.000000 6 H 2.815147 2.186251 1.096599 1.775287 1.773206 7 C 2.510114 1.519111 2.516036 2.762110 3.467571 8 O 3.684240 2.345153 2.878506 2.582620 3.864734 9 C 4.846656 3.678336 4.216741 3.855880 5.249151 10 H 5.685536 4.368212 4.696996 4.098319 5.677919 11 H 5.074471 4.052616 4.428732 4.149893 5.516486 12 H 5.007987 4.033363 4.887956 4.666235 5.876870 13 O 2.809336 2.432090 3.486840 3.864487 4.410296 14 H 2.160417 1.098898 2.150845 2.486727 2.496807 15 H 1.093667 2.181876 3.504250 4.345654 3.784605 16 H 1.094480 2.176104 2.815671 3.821608 3.149914 17 H 1.095924 2.171212 2.783059 3.781216 2.566454 6 7 8 9 10 6 H 0.000000 7 C 2.788751 0.000000 8 O 3.288048 1.336445 0.000000 9 C 4.429098 2.340090 1.434455 0.000000 10 H 4.993012 3.224771 2.025645 1.091034 0.000000 11 H 4.367833 2.644666 2.088273 1.092686 1.794143 12 H 5.156762 2.643211 2.087806 1.092764 1.794368 13 O 3.490153 1.203431 2.238185 2.627846 3.689714 14 H 3.070448 2.117870 2.545525 3.900011 4.429923 15 H 3.821489 2.753497 3.962203 4.960180 5.857257 16 H 2.639544 2.779185 4.032037 5.048464 5.959184 17 H 3.151662 3.462824 4.500013 5.769834 6.523466 11 12 13 14 15 11 H 0.000000 12 H 1.774586 0.000000 13 O 2.631489 2.619543 0.000000 14 H 4.524826 4.146580 3.102660 0.000000 15 H 5.259578 4.878962 2.765300 2.508981 0.000000 16 H 5.039248 5.269939 2.781728 3.075003 1.765185 17 H 6.050790 5.976231 3.893355 2.501796 1.777493 16 17 16 H 0.000000 17 H 1.778247 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 -2.138353 -0.886685 -0.177702 2 6 0 -1.074062 0.196884 -0.389292 3 6 0 -1.401687 1.483619 0.399168 4 1 0 -0.653104 2.259287 0.217523 5 1 0 -2.382406 1.869978 0.100394 6 1 0 -1.432302 1.279278 1.476125 7 6 0 0.301713 -0.322668 -0.008494 8 8 0 1.237980 0.581713 -0.311124 9 6 0 2.586500 0.182680 -0.028407 10 1 0 3.215196 1.021567 -0.330672 11 1 0 2.712826 -0.025656 1.036770 12 1 0 2.849488 -0.715513 -0.592517 13 8 0 0.549387 -1.405733 0.453972 14 1 0 -1.032437 0.459148 -1.455623 15 1 0 -1.907833 -1.785735 -0.756215 16 1 0 -2.190546 -1.176836 0.876326 17 1 0 -3.122483 -0.516334 -0.486536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6630145 1.8518566 1.4502769 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 322.4401862308 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= 3.10D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000408 -0.001988 0.004656 Ang= -0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.001857 0.007195 -0.017170 Ang= -2.14 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) = -347.016064811 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0091 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 -0.000384426 -0.000467396 0.001269715 2 6 0.006087383 -0.001838044 -0.005517747 3 6 -0.001238073 -0.000297444 0.000074757 4 1 0.000352611 -0.000073883 0.000082471 5 1 0.000016704 0.000262963 -0.000010137 6 1 0.000258211 -0.000240602 -0.000038321 7 6 0.001220335 -0.016024150 -0.002579593 8 8 -0.001179782 0.003382997 0.015344784 9 6 -0.000550966 0.001397024 0.002396634 10 1 0.000144674 -0.000196509 -0.000337570 11 1 0.000470990 0.000246584 -0.000087219 12 1 -0.000407331 -0.000375730 -0.000227420 13 8 -0.004247108 0.012911213 -0.010418796 14 1 -0.000436863 0.000925631 0.000777330 15 1 -0.000100598 0.000046009 -0.000386273 16 1 0.000098749 -0.000010250 -0.000342985 17 1 -0.000104508 0.000351589 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024150 RMS 0.004182642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017264131 RMS 0.003021037 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00368 0.00369 Eigenvalues --- 0.03637 0.04314 0.05213 0.05452 0.05456 Eigenvalues --- 0.05518 0.05570 0.05744 0.09753 0.10276 Eigenvalues --- 0.15384 0.15652 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16069 0.16870 Eigenvalues --- 0.17976 0.22345 0.24953 0.25504 0.28316 Eigenvalues --- 0.28506 0.28544 0.31864 0.34716 0.34800 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34831 0.39970 0.82247 RFO step: Lambda=-1.55444131D-03 EMin= 2.35855865D-03 Quartic linear search produced a step of -0.01751. Iteration 1 RMS(Cart)= 0.03181092 RMS(Int)= 0.00089330 Iteration 2 RMS(Cart)= 0.00131761 RMS(Int)= 0.00006623 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00006623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89789 -0.00052 0.00004 -0.00060 -0.00057 2.89732 R2 2.06673 0.00023 -0.00001 0.00041 0.00039 2.06712 R3 2.06827 0.00019 -0.00002 0.00009 0.00007 2.06834 R4 2.07100 -0.00035 -0.00002 -0.00074 -0.00076 2.07024 R5 2.91820 -0.00053 0.00000 -0.00048 -0.00047 2.91773 R6 2.87070 0.00444 0.00000 0.01064 0.01064 2.88135 R7 2.07662 -0.00018 -0.00002 -0.00020 -0.00023 2.07639 R8 2.06580 0.00008 -0.00001 0.00021 0.00020 2.06600 R9 2.07039 -0.00021 -0.00002 -0.00052 -0.00054 2.06985 R10 2.07227 -0.00003 -0.00002 -0.00022 -0.00024 2.07203 R11 2.52551 0.01726 0.00041 0.04157 0.04198 2.56750 R12 2.27416 0.01693 0.00013 0.01706 0.01719 2.29135 R13 2.71073 0.00167 0.00016 0.00236 0.00252 2.71325 R14 2.06176 -0.00031 0.00000 -0.00078 -0.00078 2.06098 R15 2.06488 0.00045 -0.00001 0.00103 0.00102 2.06590 R16 2.06503 0.00044 -0.00001 0.00100 0.00099 2.06602 A1 1.94077 0.00040 -0.00004 0.00412 0.00408 1.94485 A2 1.93189 0.00031 -0.00004 0.00145 0.00140 1.93329 A3 1.92364 0.00000 -0.00006 -0.00256 -0.00261 1.92102 A4 1.87710 -0.00032 0.00007 -0.00123 -0.00117 1.87593 A5 1.89443 -0.00018 0.00003 -0.00049 -0.00045 1.89398 A6 1.89458 -0.00024 0.00005 -0.00140 -0.00136 1.89322 A7 1.95097 -0.00010 -0.00007 0.00765 0.00754 1.95851 A8 1.93082 -0.00002 -0.00007 0.00264 0.00250 1.93332 A9 1.90585 0.00032 0.00000 -0.00005 -0.00005 1.90580 A10 1.92744 0.00068 -0.00008 0.00554 0.00541 1.93285 A11 1.88034 -0.00010 0.00007 -0.00337 -0.00329 1.87705 A12 1.86561 -0.00082 0.00017 -0.01363 -0.01345 1.85216 A13 1.94026 0.00050 -0.00005 0.00490 0.00485 1.94511 A14 1.92252 -0.00008 -0.00003 -0.00195 -0.00199 1.92053 A15 1.93060 0.00027 -0.00004 0.00088 0.00083 1.93143 A16 1.89382 -0.00020 0.00003 -0.00086 -0.00083 1.89300 A17 1.89075 -0.00025 0.00003 -0.00031 -0.00029 1.89046 A18 1.88445 -0.00027 0.00006 -0.00289 -0.00282 1.88163 A19 1.92438 0.00447 0.00021 0.01600 0.01588 1.94026 A20 2.20250 -0.00273 -0.00021 -0.00571 -0.00624 2.19626 A21 2.15539 -0.00164 -0.00021 -0.00821 -0.00873 2.14666 A22 2.01056 0.00344 -0.00003 0.00163 0.00160 2.01216 A23 1.84754 -0.00037 0.00004 -0.00899 -0.00896 1.83858 A24 1.93248 -0.00015 -0.00005 -0.00080 -0.00086 1.93163 A25 1.93173 -0.00040 -0.00003 -0.00099 -0.00104 1.93070 A26 1.92842 0.00018 -0.00001 0.00254 0.00252 1.93094 A27 1.92868 0.00025 -0.00001 0.00247 0.00244 1.93112 A28 1.89514 0.00048 0.00005 0.00549 0.00554 1.90068 D1 3.12116 -0.00025 0.00006 -0.00048 -0.00042 3.12074 D2 -1.00628 0.00055 -0.00015 0.01409 0.01395 -0.99233 D3 1.04230 -0.00027 0.00002 -0.00101 -0.00100 1.04130 D4 -1.07663 -0.00018 0.00009 0.00162 0.00171 -1.07492 D5 1.07911 0.00061 -0.00012 0.01619 0.01608 1.09519 D6 3.12769 -0.00021 0.00005 0.00109 0.00113 3.12882 D7 1.01948 -0.00028 0.00008 -0.00086 -0.00078 1.01869 D8 -3.10797 0.00051 -0.00013 0.01371 0.01359 -3.09438 D9 -1.05939 -0.00031 0.00004 -0.00139 -0.00136 -1.06075 D10 -3.11170 0.00009 -0.00007 0.00382 0.00377 -3.10793 D11 -1.01184 0.00011 -0.00008 0.00463 0.00457 -1.00727 D12 1.07012 -0.00011 -0.00005 0.00037 0.00033 1.07045 D13 1.01384 -0.00030 0.00013 -0.00909 -0.00896 1.00488 D14 3.11370 -0.00028 0.00012 -0.00827 -0.00816 3.10553 D15 -1.08753 -0.00050 0.00015 -0.01254 -0.01240 -1.09993 D16 -1.01780 0.00036 -0.00006 0.00617 0.00610 -1.01169 D17 1.08206 0.00038 -0.00007 0.00698 0.00691 1.08896 D18 -3.11917 0.00017 -0.00004 0.00271 0.00267 -3.11650 D19 3.04189 0.00083 -0.00092 -0.03810 -0.03900 3.00289 D20 -0.05479 -0.00148 0.00121 -0.08879 -0.08758 -0.14237 D21 -1.07204 0.00117 -0.00111 -0.02249 -0.02359 -1.09563 D22 2.11447 -0.00114 0.00102 -0.07318 -0.07216 2.04230 D23 0.96874 0.00095 -0.00098 -0.03137 -0.03234 0.93639 D24 -2.12794 -0.00136 0.00115 -0.08206 -0.08092 -2.20886 D25 -3.11267 -0.00139 0.00112 -0.06290 -0.06175 3.10876 D26 -0.01454 0.00081 -0.00094 -0.01379 -0.01475 -0.02929 D27 3.14050 -0.00003 0.00001 -0.00209 -0.00208 3.13842 D28 -1.05229 -0.00012 0.00000 -0.00485 -0.00485 -1.05714 D29 1.05021 0.00012 0.00001 0.00086 0.00086 1.05107 Item Value Threshold Converged? Maximum Force 0.017264 0.000450 NO RMS Force 0.003021 0.000300 NO Maximum Displacement 0.123351 0.001800 NO RMS Displacement 0.031894 0.001200 NO Predicted change in Energy=-8.019972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055937 -0.005812 0.036182 2 6 0 -0.015618 0.114839 1.564092 3 6 0 1.426768 0.085053 2.114143 4 1 0 1.439348 0.137705 3.206084 5 1 0 1.927062 -0.839222 1.805683 6 1 0 2.007956 0.927991 1.721813 7 6 0 -0.744155 1.371864 2.026655 8 8 0 -0.865339 1.398886 3.379631 9 6 0 -1.502809 2.568684 3.915076 10 1 0 -1.517039 2.420585 4.995501 11 1 0 -0.937957 3.468378 3.656938 12 1 0 -2.519879 2.665208 3.525802 13 8 0 -1.168073 2.251707 1.308047 14 1 0 -0.556903 -0.732204 2.007760 15 1 0 -1.083870 -0.004472 -0.337872 16 1 0 0.465933 0.833917 -0.433363 17 1 0 0.428263 -0.936164 -0.280315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533196 0.000000 3 C 2.554329 1.543995 0.000000 4 H 3.507813 2.193989 1.093282 0.000000 5 H 2.785318 2.177752 1.095320 1.775774 0.000000 6 H 2.823649 2.186536 1.096470 1.775085 1.771051 7 C 2.516668 1.524743 2.525162 2.771621 3.474641 8 O 3.715772 2.380543 2.929398 2.632921 3.909468 9 C 4.875170 3.709476 4.241957 3.881831 5.275165 10 H 5.711136 4.398329 4.735286 4.141711 5.715164 11 H 5.094883 4.059179 4.406703 4.116822 5.494624 12 H 5.038135 4.077255 4.921992 4.708074 5.917357 13 O 2.819730 2.441294 3.475253 3.856189 4.402425 14 H 2.160030 1.098778 2.148063 2.485506 2.494467 15 H 1.093875 2.184688 3.510512 4.352754 3.789109 16 H 1.094516 2.176876 2.823790 3.831165 3.153985 17 H 1.095524 2.168749 2.788068 3.785560 2.570444 6 7 8 9 10 6 H 0.000000 7 C 2.804294 0.000000 8 O 3.350511 1.358661 0.000000 9 C 4.452835 2.360946 1.435791 0.000000 10 H 5.036909 3.242100 2.019806 1.090622 0.000000 11 H 4.344730 2.662847 2.089251 1.093226 1.795817 12 H 5.174320 2.659582 2.088645 1.093290 1.795981 13 O 3.465629 1.212530 2.260622 2.647474 3.707778 14 H 3.068633 2.112468 2.553176 3.927907 4.448431 15 H 3.830297 2.756936 3.979573 4.988407 5.874811 16 H 2.651691 2.793812 4.078038 5.078807 5.993518 17 H 3.158958 3.467516 4.530018 5.797784 6.548755 11 12 13 14 15 11 H 0.000000 12 H 1.778976 0.000000 13 O 2.655284 2.629981 0.000000 14 H 4.528783 4.207152 3.125196 0.000000 15 H 5.295327 4.910935 2.794009 2.511827 0.000000 16 H 5.063778 5.286178 2.777159 3.075387 1.764626 17 H 6.063704 6.012316 3.903037 2.499487 1.777050 16 17 16 H 0.000000 17 H 1.777084 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 -2.150131 -0.883296 -0.196541 2 6 0 -1.086182 0.204437 -0.385061 3 6 0 -1.408036 1.481679 0.420534 4 1 0 -0.659920 2.260598 0.250618 5 1 0 -2.388485 1.872748 0.128113 6 1 0 -1.440679 1.263709 1.494625 7 6 0 0.298052 -0.325327 -0.027166 8 8 0 1.265889 0.570249 -0.354572 9 6 0 2.604796 0.177539 -0.016041 10 1 0 3.239478 0.999813 -0.348456 11 1 0 2.701995 0.027518 1.062471 12 1 0 2.875286 -0.749628 -0.528369 13 8 0 0.536949 -1.397577 0.486095 14 1 0 -1.040461 0.484954 -1.446443 15 1 0 -1.920590 -1.773846 -0.788820 16 1 0 -2.208294 -1.191748 0.852000 17 1 0 -3.132022 -0.505685 -0.502279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383633 1.8190763 1.4379699 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 320.7870777215 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= 3.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000468 0.000805 0.001426 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) = -347.016738713 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000292416 0.000434102 0.001177895 2 6 -0.000175903 -0.000951530 -0.000230585 3 6 -0.000910359 0.000861883 -0.000558464 4 1 -0.000234693 -0.000000433 0.000027734 5 1 -0.000134552 -0.000044332 -0.000038210 6 1 0.000161416 -0.000006401 -0.000011224 7 6 0.000063770 0.000256093 0.001213558 8 8 0.000903402 -0.000123001 -0.002982666 9 6 -0.000304282 -0.000869034 0.000333166 10 1 -0.000238824 0.000504648 0.000084569 11 1 0.000033904 0.000164468 -0.000032616 12 1 -0.000066781 0.000169014 0.000084304 13 8 0.000652573 -0.000440316 0.000669243 14 1 0.000037707 -0.000090962 0.000371396 15 1 -0.000096048 -0.000026122 0.000063980 16 1 0.000060271 0.000079069 -0.000132482 17 1 -0.000044017 0.000082853 -0.000039598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982666 RMS 0.000602642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522003 RMS 0.000446843 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -6.74D-04 DEPred=-8.02D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.2426D-01 5.2573D-01 Trust test= 8.40D-01 RLast= 1.75D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00369 0.00403 Eigenvalues --- 0.03630 0.04316 0.05245 0.05429 0.05490 Eigenvalues --- 0.05541 0.05577 0.05789 0.09814 0.10342 Eigenvalues --- 0.15391 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16070 0.16232 0.17021 Eigenvalues --- 0.18076 0.22909 0.24902 0.25883 0.28108 Eigenvalues --- 0.28535 0.28762 0.32402 0.34697 0.34802 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34834 0.42434 0.82752 RFO step: Lambda=-1.52645400D-04 EMin= 2.23953144D-03 Quartic linear search produced a step of -0.10679. Iteration 1 RMS(Cart)= 0.05281114 RMS(Int)= 0.00101478 Iteration 2 RMS(Cart)= 0.00172223 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89732 -0.00111 0.00006 -0.00400 -0.00394 2.89338 R2 2.06712 0.00007 -0.00004 0.00041 0.00036 2.06749 R3 2.06834 0.00015 -0.00001 0.00058 0.00057 2.06891 R4 2.07024 -0.00008 0.00008 -0.00028 -0.00020 2.07004 R5 2.91773 -0.00127 0.00005 -0.00435 -0.00430 2.91343 R6 2.88135 -0.00097 -0.00114 -0.00005 -0.00118 2.88017 R7 2.07639 0.00020 0.00002 0.00070 0.00072 2.07711 R8 2.06600 0.00002 -0.00002 0.00011 0.00009 2.06609 R9 2.06985 -0.00001 0.00006 -0.00003 0.00003 2.06988 R10 2.07203 0.00008 0.00003 0.00034 0.00037 2.07240 R11 2.56750 -0.00252 -0.00448 0.00116 -0.00332 2.56417 R12 2.29135 -0.00094 -0.00184 0.00229 0.00045 2.29180 R13 2.71325 0.00040 -0.00027 0.00082 0.00055 2.71381 R14 2.06098 0.00002 0.00008 -0.00009 -0.00001 2.06097 R15 2.06590 0.00016 -0.00011 0.00073 0.00062 2.06652 R16 2.06602 0.00004 -0.00011 0.00043 0.00032 2.06634 A1 1.94485 -0.00017 -0.00044 0.00000 -0.00044 1.94441 A2 1.93329 0.00013 -0.00015 0.00144 0.00129 1.93457 A3 1.92102 0.00010 0.00028 0.00070 0.00098 1.92200 A4 1.87593 0.00002 0.00012 -0.00076 -0.00063 1.87530 A5 1.89398 0.00001 0.00005 -0.00064 -0.00059 1.89339 A6 1.89322 -0.00008 0.00014 -0.00084 -0.00070 1.89252 A7 1.95851 0.00019 -0.00081 0.00097 0.00015 1.95866 A8 1.93332 -0.00008 -0.00027 -0.00170 -0.00196 1.93136 A9 1.90580 0.00014 0.00001 0.00479 0.00479 1.91059 A10 1.93285 -0.00045 -0.00058 -0.00354 -0.00412 1.92873 A11 1.87705 0.00004 0.00035 0.00094 0.00128 1.87833 A12 1.85216 0.00018 0.00144 -0.00133 0.00011 1.85226 A13 1.94511 -0.00035 -0.00052 -0.00067 -0.00118 1.94393 A14 1.92053 -0.00020 0.00021 -0.00174 -0.00152 1.91901 A15 1.93143 0.00030 -0.00009 0.00264 0.00256 1.93399 A16 1.89300 0.00020 0.00009 -0.00007 0.00002 1.89302 A17 1.89046 0.00007 0.00003 0.00057 0.00060 1.89107 A18 1.88163 0.00000 0.00030 -0.00077 -0.00047 1.88116 A19 1.94026 -0.00044 -0.00170 0.00045 -0.00124 1.93902 A20 2.19626 0.00034 0.00067 0.00006 0.00073 2.19699 A21 2.14666 0.00010 0.00093 -0.00057 0.00037 2.14702 A22 2.01216 0.00016 -0.00017 0.00231 0.00214 2.01430 A23 1.83858 0.00084 0.00096 0.00334 0.00429 1.84287 A24 1.93163 -0.00014 0.00009 -0.00095 -0.00086 1.93077 A25 1.93070 0.00015 0.00011 0.00079 0.00090 1.93160 A26 1.93094 -0.00030 -0.00027 -0.00106 -0.00133 1.92962 A27 1.93112 -0.00033 -0.00026 -0.00098 -0.00124 1.92988 A28 1.90068 -0.00020 -0.00059 -0.00104 -0.00164 1.89904 D1 3.12074 0.00024 0.00005 0.00220 0.00225 3.12298 D2 -0.99233 -0.00027 -0.00149 -0.00301 -0.00450 -0.99683 D3 1.04130 -0.00002 0.00011 -0.00275 -0.00264 1.03866 D4 -1.07492 0.00023 -0.00018 0.00220 0.00202 -1.07290 D5 1.09519 -0.00028 -0.00172 -0.00300 -0.00472 1.09048 D6 3.12882 -0.00002 -0.00012 -0.00274 -0.00286 3.12596 D7 1.01869 0.00028 0.00008 0.00253 0.00261 1.02131 D8 -3.09438 -0.00023 -0.00145 -0.00268 -0.00413 -3.09850 D9 -1.06075 0.00002 0.00014 -0.00242 -0.00227 -1.06302 D10 -3.10793 -0.00017 -0.00040 -0.00808 -0.00848 -3.11641 D11 -1.00727 -0.00028 -0.00049 -0.00975 -0.01024 -1.01752 D12 1.07045 -0.00023 -0.00004 -0.01015 -0.01019 1.06026 D13 1.00488 0.00014 0.00096 -0.00390 -0.00294 1.00194 D14 3.10553 0.00003 0.00087 -0.00558 -0.00470 3.10083 D15 -1.09993 0.00008 0.00132 -0.00597 -0.00465 -1.10458 D16 -1.01169 0.00015 -0.00065 -0.00096 -0.00161 -1.01330 D17 1.08896 0.00003 -0.00074 -0.00264 -0.00337 1.08559 D18 -3.11650 0.00009 -0.00028 -0.00303 -0.00332 -3.11982 D19 3.00289 0.00001 0.00416 -0.03824 -0.03408 2.96881 D20 -0.14237 0.00002 0.00935 -0.05799 -0.04864 -0.19100 D21 -1.09563 -0.00013 0.00252 -0.04082 -0.03830 -1.13393 D22 2.04230 -0.00012 0.00771 -0.06056 -0.05285 1.98945 D23 0.93639 -0.00022 0.00345 -0.04227 -0.03882 0.89757 D24 -2.20886 -0.00020 0.00864 -0.06202 -0.05338 -2.26224 D25 3.10876 0.00049 0.00659 0.09331 0.09991 -3.07452 D26 -0.02929 0.00048 0.00158 0.11240 0.11397 0.08468 D27 3.13842 0.00007 0.00022 0.00591 0.00614 -3.13863 D28 -1.05714 0.00013 0.00052 0.00612 0.00663 -1.05051 D29 1.05107 -0.00012 -0.00009 0.00470 0.00460 1.05568 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.208626 0.001800 NO RMS Displacement 0.052815 0.001200 NO Predicted change in Energy=-9.124868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072373 -0.005624 0.048303 2 6 0 -0.003527 0.125526 1.572233 3 6 0 1.444867 0.069302 2.097485 4 1 0 1.476264 0.138636 3.188161 5 1 0 1.915413 -0.872781 1.796121 6 1 0 2.042088 0.889912 1.682033 7 6 0 -0.689358 1.406166 2.033246 8 8 0 -0.826135 1.428297 3.383055 9 6 0 -1.539580 2.556941 3.911729 10 1 0 -1.551811 2.415609 4.993081 11 1 0 -1.031514 3.489850 3.652092 12 1 0 -2.558737 2.588857 3.516820 13 8 0 -1.057673 2.312726 1.316797 14 1 0 -0.558207 -0.702038 2.036582 15 1 0 -1.106501 0.017102 -0.308134 16 1 0 0.460623 0.817802 -0.438021 17 1 0 0.383911 -0.949341 -0.269727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531112 0.000000 3 C 2.550839 1.541719 0.000000 4 H 3.503969 2.191159 1.093328 0.000000 5 H 2.785341 2.174644 1.095333 1.775836 0.000000 6 H 2.818156 2.186523 1.096665 1.775668 1.770918 7 C 2.512732 1.524118 2.519176 2.762315 3.469101 8 O 3.707406 2.377598 2.942279 2.646176 3.915278 9 C 4.862664 3.707354 4.287978 3.932819 5.308085 10 H 5.701047 4.398166 4.782229 4.196616 5.749409 11 H 5.111319 4.086715 4.499935 4.211273 5.582253 12 H 4.994392 4.047038 4.938777 4.732107 5.912848 13 O 2.820397 2.441375 3.450382 3.827468 4.383657 14 H 2.162008 1.099160 2.147319 2.484339 2.491138 15 H 1.094068 2.182679 3.507023 4.348509 3.788370 16 H 1.094819 2.176191 2.820954 3.826486 3.156877 17 H 1.095418 2.167549 2.786926 3.786016 2.572758 6 7 8 9 10 6 H 0.000000 7 C 2.801904 0.000000 8 O 3.377874 1.356902 0.000000 9 C 4.536394 2.361326 1.436084 0.000000 10 H 5.119267 3.243983 2.023259 1.090617 0.000000 11 H 4.481945 2.660727 2.089153 1.093555 1.795259 12 H 5.236454 2.663518 2.089666 1.093459 1.795344 13 O 3.430206 1.212768 2.259480 2.650576 3.710772 14 H 3.069453 2.112283 2.534384 3.885900 4.409973 15 H 3.825725 2.754191 3.961686 4.944248 5.835582 16 H 2.645914 2.788511 4.077876 5.093697 6.008307 17 H 3.153057 3.464680 4.523294 5.786053 6.539653 11 12 13 14 15 11 H 0.000000 12 H 1.778341 0.000000 13 O 2.615322 2.677601 0.000000 14 H 4.517280 4.125921 3.139485 0.000000 15 H 5.267731 4.832514 2.812948 2.513062 0.000000 16 H 5.108360 5.281472 2.760327 3.077595 1.764617 17 H 6.090198 5.959528 3.903371 2.503559 1.776744 16 17 16 H 0.000000 17 H 1.776796 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 -2.128173 -0.902140 -0.250837 2 6 0 -1.080570 0.205907 -0.388906 3 6 0 -1.444263 1.458009 0.433812 4 1 0 -0.700661 2.249158 0.305335 5 1 0 -2.419201 1.843484 0.116546 6 1 0 -1.510801 1.216817 1.501555 7 6 0 0.300050 -0.307632 0.002376 8 8 0 1.264617 0.590896 -0.319245 9 6 0 2.612720 0.163872 -0.069035 10 1 0 3.245951 0.996448 -0.377712 11 1 0 2.756667 -0.055026 0.992674 12 1 0 2.847460 -0.732988 -0.648856 13 8 0 0.536945 -1.364568 0.547879 14 1 0 -1.005840 0.510191 -1.442462 15 1 0 -1.866583 -1.776437 -0.854295 16 1 0 -2.209685 -1.233736 0.789369 17 1 0 -3.108383 -0.536626 -0.575689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6608364 1.8068850 1.4428902 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 320.8687879053 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= 3.24D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002685 0.001721 -0.003471 Ang= -0.54 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) = -347.016607390 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000266089 0.000222128 -0.000038065 2 6 -0.000831980 -0.000247526 0.000189872 3 6 0.000202784 0.000421488 -0.000198156 4 1 -0.000031372 -0.000026895 0.000116763 5 1 0.000055082 -0.000084353 0.000096618 6 1 -0.000148122 -0.000009747 0.000044464 7 6 0.002333287 0.002106536 0.000649295 8 8 -0.002641225 -0.001739361 -0.001335915 9 6 0.002166566 0.001176725 0.000057116 10 1 -0.000154631 -0.000005620 -0.000014834 11 1 -0.000233393 -0.000010798 0.000180027 12 1 -0.000062826 -0.000218476 -0.000159207 13 8 -0.001080321 -0.001510726 0.000462141 14 1 0.000311748 0.000108146 -0.000103313 15 1 -0.000062646 -0.000088438 -0.000026011 16 1 -0.000057507 -0.000039389 0.000139168 17 1 -0.000031534 -0.000053695 -0.000059963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641225 RMS 0.000809432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280263 RMS 0.000423663 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= 1.31D-04 DEPred=-9.12D-05 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.89D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Eigenvalues --- 0.00154 0.00237 0.00238 0.00369 0.02097 Eigenvalues --- 0.03593 0.04238 0.04276 0.05419 0.05428 Eigenvalues --- 0.05520 0.05581 0.05777 0.09830 0.10349 Eigenvalues --- 0.15080 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16018 0.16167 0.16542 0.17065 Eigenvalues --- 0.17980 0.22539 0.24946 0.26129 0.27639 Eigenvalues --- 0.28536 0.28588 0.33130 0.34653 0.34796 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34837 0.34861 0.42743 0.81158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.30475680D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28615 0.71385 Iteration 1 RMS(Cart)= 0.04298784 RMS(Int)= 0.00161199 Iteration 2 RMS(Cart)= 0.00231344 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89338 -0.00002 0.00281 -0.00443 -0.00162 2.89176 R2 2.06749 0.00007 -0.00026 0.00049 0.00023 2.06772 R3 2.06891 -0.00012 -0.00041 0.00061 0.00020 2.06911 R4 2.07004 0.00005 0.00014 -0.00016 -0.00002 2.07002 R5 2.91343 0.00008 0.00307 -0.00464 -0.00157 2.91186 R6 2.88017 -0.00037 0.00084 -0.00124 -0.00039 2.87977 R7 2.07711 -0.00028 -0.00052 0.00063 0.00011 2.07722 R8 2.06609 0.00011 -0.00006 0.00020 0.00014 2.06623 R9 2.06988 0.00007 -0.00002 0.00011 0.00009 2.06997 R10 2.07240 -0.00011 -0.00026 0.00039 0.00012 2.07252 R11 2.56417 -0.00118 0.00237 -0.00447 -0.00209 2.56208 R12 2.29180 -0.00107 -0.00032 0.00029 -0.00003 2.29177 R13 2.71381 -0.00009 -0.00040 0.00020 -0.00020 2.71361 R14 2.06097 -0.00001 0.00001 -0.00002 -0.00002 2.06095 R15 2.06652 -0.00016 -0.00044 0.00062 0.00017 2.06669 R16 2.06634 0.00011 -0.00023 0.00047 0.00025 2.06658 A1 1.94441 0.00002 0.00031 -0.00028 0.00003 1.94444 A2 1.93457 -0.00015 -0.00092 0.00136 0.00045 1.93502 A3 1.92200 0.00010 -0.00070 0.00134 0.00064 1.92264 A4 1.87530 0.00006 0.00045 -0.00081 -0.00036 1.87495 A5 1.89339 -0.00008 0.00042 -0.00089 -0.00047 1.89292 A6 1.89252 0.00004 0.00050 -0.00084 -0.00034 1.89218 A7 1.95866 0.00013 -0.00011 0.00028 0.00018 1.95884 A8 1.93136 0.00015 0.00140 -0.00194 -0.00054 1.93082 A9 1.91059 -0.00005 -0.00342 0.00574 0.00232 1.91291 A10 1.92873 -0.00049 0.00294 -0.00516 -0.00221 1.92651 A11 1.87833 0.00005 -0.00091 0.00131 0.00039 1.87872 A12 1.85226 0.00021 -0.00008 0.00001 -0.00007 1.85220 A13 1.94393 -0.00007 0.00085 -0.00125 -0.00040 1.94353 A14 1.91901 0.00013 0.00109 -0.00131 -0.00022 1.91878 A15 1.93399 -0.00013 -0.00183 0.00276 0.00094 1.93493 A16 1.89302 -0.00006 -0.00001 -0.00024 -0.00025 1.89276 A17 1.89107 0.00006 -0.00043 0.00057 0.00014 1.89120 A18 1.88116 0.00006 0.00033 -0.00054 -0.00021 1.88095 A19 1.93902 -0.00014 0.00088 -0.00185 -0.00094 1.93808 A20 2.19699 0.00003 -0.00052 0.00098 0.00048 2.19747 A21 2.14702 0.00012 -0.00026 0.00069 0.00045 2.14747 A22 2.01430 -0.00026 -0.00153 0.00243 0.00090 2.01520 A23 1.84287 0.00010 -0.00306 0.00462 0.00155 1.84443 A24 1.93077 0.00050 0.00061 0.00001 0.00062 1.93139 A25 1.93160 -0.00053 -0.00065 0.00013 -0.00051 1.93109 A26 1.92962 -0.00005 0.00095 -0.00133 -0.00038 1.92924 A27 1.92988 -0.00004 0.00089 -0.00150 -0.00061 1.92928 A28 1.89904 0.00002 0.00117 -0.00181 -0.00064 1.89840 D1 3.12298 0.00016 -0.00160 0.00183 0.00023 3.12321 D2 -0.99683 -0.00027 0.00321 -0.00614 -0.00293 -0.99975 D3 1.03866 0.00005 0.00188 -0.00382 -0.00193 1.03673 D4 -1.07290 0.00016 -0.00144 0.00154 0.00009 -1.07281 D5 1.09048 -0.00027 0.00337 -0.00643 -0.00306 1.08741 D6 3.12596 0.00005 0.00204 -0.00411 -0.00207 3.12389 D7 1.02131 0.00018 -0.00187 0.00224 0.00037 1.02168 D8 -3.09850 -0.00025 0.00295 -0.00573 -0.00278 -3.10129 D9 -1.06302 0.00007 0.00162 -0.00341 -0.00179 -1.06481 D10 -3.11641 -0.00005 0.00605 -0.00987 -0.00382 -3.12022 D11 -1.01752 -0.00008 0.00731 -0.01185 -0.00454 -1.02206 D12 1.06026 0.00000 0.00727 -0.01163 -0.00436 1.05591 D13 1.00194 0.00003 0.00210 -0.00370 -0.00160 1.00034 D14 3.10083 0.00000 0.00336 -0.00568 -0.00232 3.09851 D15 -1.10458 0.00008 0.00332 -0.00546 -0.00214 -1.10672 D16 -1.01330 0.00000 0.00115 -0.00172 -0.00057 -1.01388 D17 1.08559 -0.00002 0.00241 -0.00370 -0.00130 1.08429 D18 -3.11982 0.00005 0.00237 -0.00348 -0.00111 -3.12093 D19 2.96881 -0.00021 0.02433 -0.04834 -0.02401 2.94480 D20 -0.19100 0.00032 0.03472 -0.05942 -0.02470 -0.21571 D21 -1.13393 -0.00028 0.02734 -0.05309 -0.02576 -1.15968 D22 1.98945 0.00024 0.03773 -0.06418 -0.02645 1.96300 D23 0.89757 -0.00036 0.02771 -0.05416 -0.02645 0.87112 D24 -2.26224 0.00017 0.03810 -0.06525 -0.02714 -2.28938 D25 -3.07452 -0.00177 -0.07132 -0.02070 -0.09202 3.11665 D26 0.08468 -0.00228 -0.08136 -0.00999 -0.09135 -0.00667 D27 -3.13863 -0.00028 -0.00438 -0.00009 -0.00447 3.14009 D28 -1.05051 -0.00001 -0.00473 0.00107 -0.00367 -1.05418 D29 1.05568 -0.00001 -0.00329 -0.00111 -0.00439 1.05128 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.183677 0.001800 NO RMS Displacement 0.043508 0.001200 NO Predicted change in Energy=-1.910128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069942 -0.014200 0.046465 2 6 0 -0.008632 0.116616 1.569886 3 6 0 1.438178 0.091583 2.099462 4 1 0 1.464280 0.164250 3.190135 5 1 0 1.928576 -0.841768 1.802428 6 1 0 2.020663 0.922731 1.683864 7 6 0 -0.719985 1.383699 2.028990 8 8 0 -0.888077 1.387390 3.374319 9 6 0 -1.522484 2.557137 3.914000 10 1 0 -1.577395 2.392399 4.990695 11 1 0 -0.934316 3.452107 3.692305 12 1 0 -2.524237 2.681248 3.493257 13 8 0 -1.081496 2.294855 1.314933 14 1 0 -0.547813 -0.721362 2.033957 15 1 0 -1.103335 -0.013504 -0.313187 16 1 0 0.446372 0.821106 -0.437830 17 1 0 0.407393 -0.947347 -0.271822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530255 0.000000 3 C 2.549591 1.540889 0.000000 4 H 3.502619 2.190194 1.093403 0.000000 5 H 2.786099 2.173787 1.095383 1.775774 0.000000 6 H 2.815945 2.186517 1.096731 1.775868 1.770874 7 C 2.511390 1.523910 2.516386 2.757957 3.466830 8 O 3.702486 2.375767 2.952260 2.657739 3.920908 9 C 4.866156 3.707124 4.258759 3.894952 5.284043 10 H 5.701714 4.397970 4.769346 4.178331 5.737309 11 H 5.104367 4.060425 4.411235 4.100663 5.495921 12 H 5.016909 4.074919 4.934548 4.726038 5.924364 13 O 2.822053 2.441468 3.437827 3.812720 4.374539 14 H 2.162999 1.099220 2.146935 2.483862 2.490101 15 H 1.094190 2.182033 3.505882 4.347127 3.788711 16 H 1.094924 2.175835 2.820237 3.824883 3.159246 17 H 1.095409 2.167252 2.786554 3.786529 2.574423 6 7 8 9 10 6 H 0.000000 7 C 2.800492 0.000000 8 O 3.396220 1.355795 0.000000 9 C 4.494295 2.360980 1.435979 0.000000 10 H 5.103046 3.244122 2.024321 1.090608 0.000000 11 H 4.377611 2.662868 2.089571 1.093646 1.795090 12 H 5.198308 2.661398 2.089315 1.093589 1.795067 13 O 3.412071 1.212754 2.258754 2.649229 3.710344 14 H 3.069638 2.112096 2.521742 3.902961 4.415636 15 H 3.824149 2.754074 3.950512 4.965178 5.843310 16 H 2.643919 2.786054 4.078469 5.082187 6.002789 17 H 3.150324 3.463884 4.519246 5.790245 6.541206 11 12 13 14 15 11 H 0.000000 12 H 1.778114 0.000000 13 O 2.648167 2.641192 0.000000 14 H 4.507476 4.196852 3.146328 0.000000 15 H 5.299338 4.875415 2.824849 2.513714 0.000000 16 H 5.087875 5.266697 2.752907 3.078529 1.764568 17 H 6.072040 5.994746 3.904671 2.506014 1.776534 16 17 16 H 0.000000 17 H 1.776656 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 -2.137531 -0.887644 -0.240942 2 6 0 -1.082737 0.211179 -0.388183 3 6 0 -1.422522 1.461136 0.446378 4 1 0 -0.671400 2.244593 0.313939 5 1 0 -2.396475 1.859773 0.142458 6 1 0 -1.479978 1.214539 1.513480 7 6 0 0.297646 -0.316353 -0.015957 8 8 0 1.267030 0.561401 -0.373759 9 6 0 2.607505 0.171846 -0.036992 10 1 0 3.247554 0.979744 -0.393452 11 1 0 2.713037 0.047453 1.044419 12 1 0 2.869847 -0.770061 -0.526813 13 8 0 0.530438 -1.366407 0.544370 14 1 0 -1.017475 0.521030 -1.440807 15 1 0 -1.892656 -1.760930 -0.853036 16 1 0 -2.207058 -1.224806 0.798454 17 1 0 -3.119311 -0.512264 -0.549353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6612644 1.8079608 1.4483068 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 321.0083278326 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= 3.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002120 -0.000531 0.002346 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) = -347.016804390 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000192224 0.000046204 -0.000538663 2 6 -0.001853499 -0.000391115 0.000380571 3 6 0.000604252 0.000371111 -0.000029841 4 1 -0.000016535 -0.000044431 0.000119183 5 1 0.000053215 -0.000042319 0.000099475 6 1 -0.000203542 -0.000007311 0.000031568 7 6 0.001250947 0.001552086 0.000181452 8 8 -0.000281835 -0.000365271 -0.000264401 9 6 -0.000069893 0.000264761 -0.000277673 10 1 0.000049711 -0.000115000 -0.000029665 11 1 -0.000023622 -0.000094216 0.000005112 12 1 0.000087153 -0.000061061 0.000019020 13 8 -0.000067399 -0.000854878 0.000431442 14 1 0.000442824 0.000014977 -0.000293168 15 1 -0.000036244 -0.000115113 -0.000031407 16 1 -0.000091553 -0.000069553 0.000265034 17 1 -0.000036204 -0.000088870 -0.000068041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853499 RMS 0.000452350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876193 RMS 0.000223843 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 2 4 3 5 6 7 8 DE= -1.97D-04 DEPred=-1.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.5676D-01 4.3460D-01 Trust test= 1.03D+00 RLast= 1.45D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00127 0.00238 0.00241 0.00369 0.02239 Eigenvalues --- 0.03759 0.04067 0.05305 0.05395 0.05432 Eigenvalues --- 0.05512 0.05580 0.05687 0.09852 0.10337 Eigenvalues --- 0.15400 0.15973 0.15992 0.16000 0.16000 Eigenvalues --- 0.16010 0.16071 0.16158 0.16470 0.17492 Eigenvalues --- 0.17899 0.23429 0.25008 0.26107 0.28144 Eigenvalues --- 0.28537 0.29810 0.33498 0.34704 0.34798 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34823 0.34838 0.35425 0.42380 0.83136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.09686595D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09373 -0.03410 -0.05962 Iteration 1 RMS(Cart)= 0.01967338 RMS(Int)= 0.00025474 Iteration 2 RMS(Cart)= 0.00030503 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89176 0.00039 -0.00039 0.00063 0.00024 2.89200 R2 2.06772 0.00005 0.00004 0.00023 0.00027 2.06799 R3 2.06911 -0.00021 0.00005 -0.00051 -0.00046 2.06865 R4 2.07002 0.00008 -0.00001 0.00016 0.00015 2.07017 R5 2.91186 0.00048 -0.00040 0.00092 0.00052 2.91237 R6 2.87977 -0.00015 -0.00011 -0.00047 -0.00058 2.87919 R7 2.07722 -0.00035 0.00005 -0.00104 -0.00099 2.07623 R8 2.06623 0.00011 0.00002 0.00041 0.00043 2.06666 R9 2.06997 0.00003 0.00001 0.00010 0.00011 2.07008 R10 2.07252 -0.00013 0.00003 -0.00033 -0.00030 2.07222 R11 2.56208 -0.00051 -0.00039 -0.00122 -0.00161 2.56047 R12 2.29177 -0.00088 0.00002 -0.00039 -0.00037 2.29140 R13 2.71361 -0.00013 0.00001 -0.00015 -0.00013 2.71347 R14 2.06095 -0.00001 0.00000 -0.00007 -0.00007 2.06088 R15 2.06669 -0.00009 0.00005 -0.00014 -0.00008 2.06661 R16 2.06658 -0.00010 0.00004 -0.00019 -0.00014 2.06644 A1 1.94444 0.00006 -0.00002 0.00030 0.00028 1.94472 A2 1.93502 -0.00029 0.00012 -0.00153 -0.00142 1.93361 A3 1.92264 0.00012 0.00012 0.00107 0.00119 1.92383 A4 1.87495 0.00011 -0.00007 0.00043 0.00036 1.87531 A5 1.89292 -0.00010 -0.00008 -0.00084 -0.00092 1.89200 A6 1.89218 0.00010 -0.00007 0.00058 0.00050 1.89268 A7 1.95884 0.00017 0.00003 -0.00076 -0.00075 1.95809 A8 1.93082 0.00026 -0.00017 0.00050 0.00031 1.93114 A9 1.91291 -0.00019 0.00050 0.00122 0.00171 1.91462 A10 1.92651 -0.00062 -0.00045 -0.00575 -0.00621 1.92031 A11 1.87872 0.00007 0.00011 0.00043 0.00056 1.87928 A12 1.85220 0.00032 0.00000 0.00474 0.00474 1.85694 A13 1.94353 -0.00003 -0.00011 -0.00069 -0.00080 1.94273 A14 1.91878 0.00016 -0.00011 0.00116 0.00105 1.91983 A15 1.93493 -0.00021 0.00024 -0.00083 -0.00059 1.93434 A16 1.89276 -0.00007 -0.00002 -0.00064 -0.00066 1.89210 A17 1.89120 0.00009 0.00005 0.00023 0.00027 1.89148 A18 1.88095 0.00008 -0.00005 0.00081 0.00076 1.88171 A19 1.93808 0.00001 -0.00016 -0.00007 -0.00024 1.93784 A20 2.19747 -0.00005 0.00009 -0.00031 -0.00023 2.19724 A21 2.14747 0.00005 0.00006 0.00045 0.00052 2.14799 A22 2.01520 -0.00047 0.00021 -0.00089 -0.00068 2.01452 A23 1.84443 -0.00019 0.00040 -0.00046 -0.00006 1.84437 A24 1.93139 0.00000 0.00001 0.00010 0.00011 1.93150 A25 1.93109 -0.00003 0.00001 -0.00032 -0.00032 1.93077 A26 1.92924 0.00008 -0.00011 0.00018 0.00006 1.92930 A27 1.92928 0.00007 -0.00013 0.00013 0.00000 1.92928 A28 1.89840 0.00007 -0.00016 0.00035 0.00019 1.89860 D1 3.12321 0.00017 0.00016 -0.00466 -0.00450 3.11871 D2 -0.99975 -0.00032 -0.00054 -0.01233 -0.01288 -1.01263 D3 1.03673 0.00011 -0.00034 -0.00553 -0.00587 1.03085 D4 -1.07281 0.00016 0.00013 -0.00494 -0.00481 -1.07762 D5 1.08741 -0.00033 -0.00057 -0.01261 -0.01318 1.07423 D6 3.12389 0.00009 -0.00036 -0.00581 -0.00618 3.11771 D7 1.02168 0.00017 0.00019 -0.00451 -0.00432 1.01736 D8 -3.10129 -0.00031 -0.00051 -0.01219 -0.01269 -3.11398 D9 -1.06481 0.00011 -0.00030 -0.00539 -0.00569 -1.07050 D10 -3.12022 0.00002 -0.00086 0.00018 -0.00068 -3.12090 D11 -1.02206 0.00002 -0.00104 -0.00030 -0.00133 -1.02339 D12 1.05591 0.00008 -0.00102 0.00093 -0.00009 1.05582 D13 1.00034 0.00003 -0.00033 0.00436 0.00403 1.00437 D14 3.09851 0.00002 -0.00050 0.00388 0.00338 3.10188 D15 -1.10672 0.00008 -0.00048 0.00510 0.00462 -1.10210 D16 -1.01388 -0.00007 -0.00015 0.00151 0.00136 -1.01252 D17 1.08429 -0.00008 -0.00032 0.00103 0.00071 1.08500 D18 -3.12093 -0.00001 -0.00030 0.00226 0.00195 -3.11898 D19 2.94480 -0.00023 -0.00428 -0.03000 -0.03428 2.91052 D20 -0.21571 0.00022 -0.00522 -0.02614 -0.03136 -0.24706 D21 -1.15968 -0.00027 -0.00470 -0.03475 -0.03944 -1.19912 D22 1.96300 0.00017 -0.00563 -0.03090 -0.03652 1.92648 D23 0.87112 -0.00032 -0.00479 -0.03451 -0.03931 0.83182 D24 -2.28938 0.00012 -0.00573 -0.03065 -0.03639 -2.32577 D25 3.11665 0.00021 -0.00267 -0.00002 -0.00269 3.11397 D26 -0.00667 -0.00021 -0.00177 -0.00373 -0.00550 -0.01217 D27 3.14009 -0.00001 -0.00005 -0.00035 -0.00040 3.13969 D28 -1.05418 -0.00003 0.00005 -0.00035 -0.00030 -1.05448 D29 1.05128 0.00003 -0.00014 -0.00006 -0.00019 1.05109 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.077180 0.001800 NO RMS Displacement 0.019684 0.001200 NO Predicted change in Energy=-1.573838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078140 -0.019927 0.050715 2 6 0 -0.007200 0.116131 1.573386 3 6 0 1.443726 0.096016 2.092606 4 1 0 1.476746 0.173088 3.183018 5 1 0 1.934585 -0.837536 1.796761 6 1 0 2.020757 0.927084 1.669717 7 6 0 -0.707945 1.388833 2.032241 8 8 0 -0.906209 1.378517 3.372559 9 6 0 -1.530459 2.553540 3.912434 10 1 0 -1.613485 2.376538 4.985337 11 1 0 -0.920437 3.439638 3.715788 12 1 0 -2.519580 2.701871 3.470383 13 8 0 -1.040654 2.313011 1.321259 14 1 0 -0.541956 -0.719659 2.045216 15 1 0 -1.114010 -0.027365 -0.302108 16 1 0 0.429129 0.817877 -0.438253 17 1 0 0.402882 -0.950715 -0.269201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530382 0.000000 3 C 2.549282 1.541162 0.000000 4 H 3.502320 2.190036 1.093631 0.000000 5 H 2.787153 2.174835 1.095439 1.775581 0.000000 6 H 2.814848 2.186214 1.096574 1.776102 1.771285 7 C 2.511514 1.523601 2.510917 2.752308 3.463399 8 O 3.698106 2.374629 2.967369 2.677211 3.932447 9 C 4.862595 3.705729 4.265791 3.904086 5.289801 10 H 5.696562 4.396703 4.786983 4.201556 5.752051 11 H 5.109874 4.058274 4.404974 4.086647 5.488901 12 H 5.006290 4.073905 4.939285 4.737926 5.930261 13 O 2.825476 2.440876 3.417921 3.792456 4.359369 14 H 2.163974 1.098696 2.147209 2.483294 2.491763 15 H 1.094333 2.182452 3.505979 4.347218 3.788873 16 H 1.094681 2.174745 2.820591 3.824507 3.162605 17 H 1.095488 2.168283 2.785163 3.786018 2.574319 6 7 8 9 10 6 H 0.000000 7 C 2.791137 0.000000 8 O 3.416225 1.354942 0.000000 9 C 4.504028 2.359703 1.435908 0.000000 10 H 5.128544 3.242890 2.024188 1.090571 0.000000 11 H 4.376066 2.661820 2.089552 1.093602 1.795063 12 H 5.196819 2.659764 2.088971 1.093513 1.794974 13 O 3.378528 1.212558 2.258138 2.648009 3.709129 14 H 3.069244 2.115055 2.509355 3.895827 4.402149 15 H 3.824373 2.760378 3.939906 4.959522 5.829690 16 H 2.643623 2.778897 4.076731 5.077498 6.001418 17 H 3.146911 3.464687 4.516797 5.788236 6.538082 11 12 13 14 15 11 H 0.000000 12 H 1.778140 0.000000 13 O 2.649059 2.637644 0.000000 14 H 4.498200 4.201066 3.157514 0.000000 15 H 5.310467 4.863747 2.849220 2.513254 0.000000 16 H 5.094214 5.246118 2.737073 3.078090 1.764723 17 H 6.075073 5.988877 3.907079 2.510504 1.776125 16 17 16 H 0.000000 17 H 1.776846 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 -2.132860 -0.890077 -0.261414 2 6 0 -1.080987 0.213970 -0.390689 3 6 0 -1.428721 1.451640 0.459272 4 1 0 -0.679108 2.238983 0.340113 5 1 0 -2.402351 1.852312 0.156792 6 1 0 -1.489232 1.190040 1.522464 7 6 0 0.297770 -0.310307 -0.009211 8 8 0 1.269150 0.554147 -0.390012 9 6 0 2.608189 0.168196 -0.043821 10 1 0 3.251173 0.963932 -0.421605 11 1 0 2.713933 0.071586 1.040361 12 1 0 2.866231 -0.787089 -0.509240 13 8 0 0.527337 -1.348914 0.572932 14 1 0 -1.010719 0.537738 -1.438243 15 1 0 -1.885619 -1.753006 -0.887346 16 1 0 -2.200399 -1.243189 0.772548 17 1 0 -3.116152 -0.513703 -0.564025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6705774 1.8012020 1.4536696 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 321.0654241269 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= 3.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000451 -0.000406 Ang= 0.08 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) = -347.016828177 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000151093 0.000039479 -0.000492263 2 6 -0.001159640 -0.000170197 0.000223782 3 6 0.000642252 0.000125665 0.000060993 4 1 0.000010184 -0.000022823 0.000070490 5 1 0.000030224 -0.000009124 0.000069817 6 1 -0.000114877 0.000015381 0.000008692 7 6 0.000321912 0.000581627 -0.000254212 8 8 -0.000051474 -0.000177530 0.000262704 9 6 -0.000133332 0.000270952 -0.000126730 10 1 0.000051566 -0.000099811 0.000000086 11 1 -0.000017403 -0.000068018 -0.000001993 12 1 0.000061411 -0.000036033 0.000006324 13 8 0.000112034 -0.000358408 0.000195277 14 1 0.000238137 0.000077244 -0.000198736 15 1 -0.000042771 -0.000074052 -0.000008241 16 1 -0.000057138 -0.000030234 0.000145308 17 1 -0.000042180 -0.000064118 0.000038704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159640 RMS 0.000250822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599845 RMS 0.000128334 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 2 3 5 6 7 8 9 DE= -2.38D-05 DEPred=-1.57D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 6.0000D-01 2.8076D-01 Trust test= 1.51D+00 RLast= 9.36D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00074 0.00238 0.00241 0.00369 0.02268 Eigenvalues --- 0.03611 0.04298 0.05074 0.05417 0.05474 Eigenvalues --- 0.05523 0.05580 0.05695 0.09866 0.10342 Eigenvalues --- 0.15450 0.15830 0.15982 0.16000 0.16010 Eigenvalues --- 0.16027 0.16089 0.16136 0.16259 0.17302 Eigenvalues --- 0.17799 0.23344 0.24940 0.26117 0.28142 Eigenvalues --- 0.28686 0.30438 0.34016 0.34692 0.34773 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34817 Eigenvalues --- 0.34824 0.34834 0.35512 0.45822 0.82602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.97325855D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91715 -0.87928 0.00677 -0.04464 Iteration 1 RMS(Cart)= 0.03034210 RMS(Int)= 0.00060176 Iteration 2 RMS(Cart)= 0.00069002 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89200 0.00033 -0.00002 0.00072 0.00070 2.89270 R2 2.06799 0.00004 0.00027 0.00021 0.00049 2.06848 R3 2.06865 -0.00011 -0.00039 -0.00018 -0.00056 2.06809 R4 2.07017 0.00002 0.00013 -0.00005 0.00007 2.07025 R5 2.91237 0.00060 0.00022 0.00228 0.00250 2.91488 R6 2.87919 -0.00004 -0.00060 -0.00030 -0.00090 2.87829 R7 2.07623 -0.00026 -0.00087 -0.00071 -0.00158 2.07465 R8 2.06666 0.00007 0.00040 0.00018 0.00059 2.06725 R9 2.07008 0.00000 0.00010 -0.00004 0.00006 2.07014 R10 2.07222 -0.00005 -0.00025 -0.00004 -0.00029 2.07194 R11 2.56047 0.00016 -0.00170 0.00135 -0.00036 2.56011 R12 2.29140 -0.00042 -0.00032 -0.00026 -0.00058 2.29082 R13 2.71347 0.00002 -0.00011 0.00060 0.00049 2.71397 R14 2.06088 0.00001 -0.00007 0.00010 0.00003 2.06091 R15 2.06661 -0.00006 -0.00004 -0.00013 -0.00017 2.06644 R16 2.06644 -0.00006 -0.00011 -0.00012 -0.00023 2.06621 A1 1.94472 0.00003 0.00023 -0.00014 0.00010 1.94482 A2 1.93361 -0.00013 -0.00122 -0.00004 -0.00126 1.93234 A3 1.92383 -0.00004 0.00116 -0.00094 0.00022 1.92405 A4 1.87531 0.00007 0.00029 0.00054 0.00083 1.87614 A5 1.89200 -0.00002 -0.00089 -0.00041 -0.00130 1.89070 A6 1.89268 0.00011 0.00042 0.00104 0.00146 1.89415 A7 1.95809 0.00004 -0.00067 -0.00053 -0.00123 1.95686 A8 1.93114 0.00016 0.00018 0.00034 0.00048 1.93162 A9 1.91462 -0.00011 0.00187 0.00023 0.00209 1.91671 A10 1.92031 -0.00029 -0.00596 -0.00206 -0.00803 1.91228 A11 1.87928 0.00006 0.00058 0.00064 0.00125 1.88052 A12 1.85694 0.00013 0.00435 0.00151 0.00585 1.86279 A13 1.94273 0.00001 -0.00080 -0.00009 -0.00089 1.94184 A14 1.91983 0.00010 0.00088 0.00046 0.00134 1.92118 A15 1.93434 -0.00014 -0.00039 -0.00055 -0.00094 1.93339 A16 1.89210 -0.00006 -0.00062 -0.00033 -0.00094 1.89116 A17 1.89148 0.00004 0.00028 0.00006 0.00034 1.89182 A18 1.88171 0.00005 0.00067 0.00046 0.00113 1.88285 A19 1.93784 0.00004 -0.00031 0.00022 -0.00010 1.93774 A20 2.19724 -0.00009 -0.00016 -0.00046 -0.00062 2.19663 A21 2.14799 0.00004 0.00051 0.00016 0.00066 2.14865 A22 2.01452 -0.00019 -0.00049 -0.00014 -0.00063 2.01389 A23 1.84437 -0.00017 0.00020 -0.00063 -0.00044 1.84393 A24 1.93150 -0.00001 0.00009 -0.00004 0.00005 1.93155 A25 1.93077 -0.00001 -0.00027 0.00000 -0.00027 1.93051 A26 1.92930 0.00006 -0.00002 0.00017 0.00015 1.92946 A27 1.92928 0.00007 -0.00008 0.00029 0.00021 1.92949 A28 1.89860 0.00005 0.00008 0.00019 0.00027 1.89887 D1 3.11871 0.00006 -0.00402 -0.00090 -0.00492 3.11379 D2 -1.01263 -0.00016 -0.01212 -0.00371 -0.01583 -1.02847 D3 1.03085 0.00003 -0.00558 -0.00152 -0.00710 1.02375 D4 -1.07762 0.00007 -0.00432 -0.00033 -0.00464 -1.08226 D5 1.07423 -0.00015 -0.01242 -0.00313 -0.01556 1.05867 D6 3.11771 0.00005 -0.00587 -0.00095 -0.00682 3.11089 D7 1.01736 0.00010 -0.00383 0.00034 -0.00349 1.01387 D8 -3.11398 -0.00013 -0.01193 -0.00247 -0.01440 -3.12838 D9 -1.07050 0.00007 -0.00539 -0.00028 -0.00567 -1.07617 D10 -3.12090 0.00003 -0.00114 -0.00031 -0.00144 -3.12234 D11 -1.02339 0.00003 -0.00185 -0.00047 -0.00231 -1.02569 D12 1.05582 0.00006 -0.00070 0.00005 -0.00064 1.05518 D13 1.00437 0.00000 0.00350 0.00113 0.00463 1.00900 D14 3.10188 0.00000 0.00280 0.00097 0.00376 3.10564 D15 -1.10210 0.00003 0.00395 0.00149 0.00543 -1.09666 D16 -1.01252 -0.00004 0.00115 0.00007 0.00123 -1.01129 D17 1.08500 -0.00004 0.00045 -0.00009 0.00036 1.08536 D18 -3.11898 -0.00001 0.00160 0.00043 0.00203 -3.11695 D19 2.91052 -0.00005 -0.03387 -0.01802 -0.05189 2.85863 D20 -0.24706 0.00004 -0.03187 -0.02373 -0.05559 -0.30266 D21 -1.19912 -0.00009 -0.03886 -0.01992 -0.05876 -1.25789 D22 1.92648 0.00000 -0.03686 -0.02563 -0.06247 1.86401 D23 0.83182 -0.00009 -0.03878 -0.01938 -0.05818 0.77364 D24 -2.32577 0.00000 -0.03678 -0.02509 -0.06188 -2.38765 D25 3.11397 0.00006 -0.00149 -0.00484 -0.00633 3.10764 D26 -0.01217 -0.00002 -0.00341 0.00068 -0.00273 -0.01489 D27 3.13969 0.00000 -0.00026 0.00018 -0.00008 3.13960 D28 -1.05448 -0.00002 -0.00012 -0.00001 -0.00013 -1.05461 D29 1.05109 0.00002 -0.00014 0.00020 0.00006 1.05115 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.124209 0.001800 NO RMS Displacement 0.030367 0.001200 NO Predicted change in Energy=-1.134554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090605 -0.028545 0.056903 2 6 0 -0.004726 0.115536 1.578439 3 6 0 1.453305 0.102870 2.081676 4 1 0 1.497521 0.187065 3.171476 5 1 0 1.944492 -0.831112 1.787619 6 1 0 2.021928 0.933532 1.647155 7 6 0 -0.691496 1.395375 2.036992 8 8 0 -0.935725 1.365424 3.369212 9 6 0 -1.543964 2.548505 3.910458 10 1 0 -1.668937 2.353803 4.976222 11 1 0 -0.902089 3.419526 3.752067 12 1 0 -2.512415 2.733964 3.438002 13 8 0 -0.974926 2.340629 1.332922 14 1 0 -0.532717 -0.716992 2.061569 15 1 0 -1.130251 -0.046360 -0.285071 16 1 0 0.404850 0.811247 -0.440038 17 1 0 0.393504 -0.957525 -0.263744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530753 0.000000 3 C 2.549634 1.542486 0.000000 4 H 3.502740 2.190805 1.093941 0.000000 5 H 2.789464 2.177005 1.095471 1.775254 0.000000 6 H 2.813767 2.186588 1.096421 1.776449 1.771918 7 C 2.511846 1.523126 2.504543 2.745698 3.459460 8 O 3.691716 2.373994 2.993202 2.710777 3.952450 9 C 4.858325 3.704984 4.278925 3.920858 5.300716 10 H 5.689149 4.395949 4.815963 4.240085 5.776483 11 H 5.118782 4.055400 4.397533 4.067434 5.479964 12 H 4.992839 4.074634 4.948657 4.757869 5.941174 13 O 2.832531 2.439796 3.385927 3.759137 4.334708 14 H 2.165204 1.097858 2.148689 2.484166 2.494923 15 H 1.094591 2.183046 3.506926 4.348263 3.790241 16 H 1.094384 2.173940 2.821365 3.824469 3.167064 17 H 1.095527 2.168798 2.783632 3.785455 2.574807 6 7 8 9 10 6 H 0.000000 7 C 2.779917 0.000000 8 O 3.449597 1.354753 0.000000 9 C 4.521755 2.359298 1.436170 0.000000 10 H 5.169366 3.242383 2.024099 1.090588 0.000000 11 H 4.377294 2.661394 2.089747 1.093512 1.795099 12 H 5.197014 2.659021 2.088919 1.093392 1.795020 13 O 3.325628 1.212250 2.258105 2.647774 3.708835 14 H 3.069557 2.118469 2.491747 3.886449 4.383604 15 H 3.824908 2.768228 3.922341 4.950449 5.807941 16 H 2.643155 2.771076 4.076106 5.073733 6.001329 17 H 3.143150 3.465076 4.512351 5.785325 6.532672 11 12 13 14 15 11 H 0.000000 12 H 1.778140 0.000000 13 O 2.649827 2.636275 0.000000 14 H 4.483860 4.209854 3.174196 0.000000 15 H 5.325684 4.847871 2.887862 2.512671 0.000000 16 H 5.107343 5.219816 2.717753 3.077756 1.765231 17 H 6.079792 5.981168 3.911491 2.514521 1.775530 16 17 16 H 0.000000 17 H 1.777572 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 -2.125587 -0.894249 -0.292810 2 6 0 -1.078494 0.217701 -0.394640 3 6 0 -1.439447 1.437112 0.478294 4 1 0 -0.692496 2.230283 0.380053 5 1 0 -2.412465 1.840339 0.177130 6 1 0 -1.505362 1.152944 1.535197 7 6 0 0.297922 -0.302100 -0.000690 8 8 0 1.273191 0.541715 -0.415639 9 6 0 2.610396 0.162548 -0.054117 10 1 0 3.257266 0.939390 -0.463331 11 1 0 2.715751 0.108592 1.032970 12 1 0 2.863009 -0.811705 -0.481345 13 8 0 0.522049 -1.319161 0.619718 14 1 0 -1.000731 0.561701 -1.434308 15 1 0 -1.872862 -1.741833 -0.937682 16 1 0 -2.192899 -1.269840 0.732898 17 1 0 -3.109868 -0.516375 -0.590439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6819215 1.7888072 1.4616486 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 321.0600392784 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-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001167 0.000825 -0.000677 Ang= 0.18 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) = -347.016842230 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000054155 -0.000056127 -0.000269821 2 6 -0.000202296 0.000088061 0.000101010 3 6 0.000289235 -0.000055503 0.000046507 4 1 0.000008777 -0.000001036 0.000013159 5 1 -0.000032053 0.000004054 0.000005436 6 1 -0.000065273 0.000013962 -0.000008651 7 6 -0.000045007 -0.000126913 -0.000117445 8 8 -0.000020904 -0.000001405 0.000364469 9 6 -0.000070336 0.000092510 -0.000029009 10 1 0.000031585 -0.000057205 -0.000008059 11 1 0.000010900 -0.000019465 -0.000015068 12 1 0.000010625 -0.000016928 -0.000007574 13 8 0.000038287 0.000138046 -0.000108378 14 1 0.000034195 0.000033886 -0.000055341 15 1 -0.000018208 -0.000021750 0.000016311 16 1 -0.000012626 -0.000002308 0.000031885 17 1 -0.000011056 -0.000011878 0.000040566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364469 RMS 0.000094910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309656 RMS 0.000061212 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 5 6 7 8 9 10 DE= -1.41D-05 DEPred=-1.13D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 6.0000D-01 4.3987D-01 Trust test= 1.24D+00 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00056 0.00238 0.00241 0.00369 0.02277 Eigenvalues --- 0.03715 0.04292 0.05103 0.05425 0.05484 Eigenvalues --- 0.05531 0.05574 0.05708 0.09862 0.10345 Eigenvalues --- 0.15249 0.15948 0.15988 0.16009 0.16011 Eigenvalues --- 0.16052 0.16106 0.16194 0.16219 0.17168 Eigenvalues --- 0.17911 0.23234 0.24936 0.26125 0.28151 Eigenvalues --- 0.28722 0.30220 0.34074 0.34685 0.34747 Eigenvalues --- 0.34812 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34824 0.34842 0.35359 0.42775 0.84479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.26796679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56380 -0.84755 0.25306 0.01448 0.01621 Iteration 1 RMS(Cart)= 0.01371424 RMS(Int)= 0.00011573 Iteration 2 RMS(Cart)= 0.00013530 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89270 0.00019 0.00044 0.00027 0.00072 2.89342 R2 2.06848 0.00001 0.00018 0.00001 0.00020 2.06867 R3 2.06809 -0.00002 -0.00020 0.00001 -0.00019 2.06790 R4 2.07025 -0.00001 0.00000 -0.00004 -0.00003 2.07021 R5 2.91488 0.00021 0.00138 -0.00031 0.00107 2.91595 R6 2.87829 0.00005 -0.00031 0.00004 -0.00027 2.87802 R7 2.07465 -0.00007 -0.00063 0.00002 -0.00061 2.07404 R8 2.06725 0.00001 0.00020 0.00001 0.00022 2.06747 R9 2.07014 -0.00002 0.00000 -0.00006 -0.00006 2.07008 R10 2.07194 -0.00002 -0.00009 -0.00007 -0.00015 2.07178 R11 2.56011 0.00031 0.00037 0.00023 0.00060 2.56071 R12 2.29082 0.00016 -0.00023 0.00040 0.00017 2.29099 R13 2.71397 -0.00002 0.00031 -0.00022 0.00010 2.71406 R14 2.06091 0.00000 0.00004 -0.00004 -0.00001 2.06091 R15 2.06644 -0.00001 -0.00009 0.00006 -0.00002 2.06641 R16 2.06621 -0.00001 -0.00010 0.00005 -0.00005 2.06616 A1 1.94482 -0.00001 -0.00002 -0.00021 -0.00022 1.94459 A2 1.93234 -0.00002 -0.00034 0.00003 -0.00031 1.93203 A3 1.92405 -0.00005 -0.00025 -0.00004 -0.00029 1.92375 A4 1.87614 0.00003 0.00039 0.00013 0.00051 1.87666 A5 1.89070 0.00002 -0.00045 0.00006 -0.00039 1.89030 A6 1.89415 0.00004 0.00070 0.00004 0.00075 1.89489 A7 1.95686 -0.00006 -0.00049 -0.00026 -0.00075 1.95611 A8 1.93162 0.00007 0.00023 0.00049 0.00072 1.93234 A9 1.91671 -0.00003 0.00054 -0.00022 0.00032 1.91704 A10 1.91228 0.00000 -0.00263 0.00032 -0.00231 1.90997 A11 1.88052 0.00003 0.00051 -0.00012 0.00039 1.88091 A12 1.86279 -0.00002 0.00196 -0.00022 0.00173 1.86452 A13 1.94184 0.00003 -0.00024 0.00011 -0.00013 1.94171 A14 1.92118 -0.00002 0.00049 -0.00051 -0.00001 1.92116 A15 1.93339 -0.00009 -0.00043 -0.00041 -0.00084 1.93255 A16 1.89116 0.00000 -0.00034 0.00026 -0.00008 1.89108 A17 1.89182 0.00002 0.00010 0.00023 0.00033 1.89214 A18 1.88285 0.00005 0.00044 0.00036 0.00079 1.88364 A19 1.93774 0.00005 0.00006 0.00006 0.00012 1.93786 A20 2.19663 -0.00006 -0.00031 -0.00008 -0.00039 2.19623 A21 2.14865 0.00002 0.00021 0.00001 0.00021 2.14886 A22 2.01389 -0.00005 -0.00023 -0.00025 -0.00048 2.01341 A23 1.84393 -0.00009 -0.00035 -0.00019 -0.00054 1.84339 A24 1.93155 -0.00002 -0.00001 -0.00011 -0.00012 1.93143 A25 1.93051 0.00000 -0.00006 -0.00009 -0.00015 1.93036 A26 1.92946 0.00004 0.00010 0.00015 0.00025 1.92971 A27 1.92949 0.00004 0.00016 0.00010 0.00026 1.92975 A28 1.89887 0.00003 0.00014 0.00013 0.00027 1.89914 D1 3.11379 -0.00002 -0.00154 -0.00209 -0.00363 3.11016 D2 -1.02847 -0.00001 -0.00511 -0.00151 -0.00661 -1.03508 D3 1.02375 0.00000 -0.00223 -0.00162 -0.00385 1.01990 D4 -1.08226 -0.00001 -0.00129 -0.00205 -0.00333 -1.08559 D5 1.05867 0.00000 -0.00486 -0.00146 -0.00632 1.05235 D6 3.11089 0.00001 -0.00198 -0.00158 -0.00356 3.10733 D7 1.01387 -0.00001 -0.00079 -0.00200 -0.00279 1.01108 D8 -3.12838 0.00001 -0.00437 -0.00141 -0.00578 -3.13416 D9 -1.07617 0.00002 -0.00149 -0.00153 -0.00302 -1.07918 D10 -3.12234 0.00003 -0.00037 0.00084 0.00047 -3.12187 D11 -1.02569 0.00004 -0.00062 0.00089 0.00028 -1.02542 D12 1.05518 0.00004 -0.00004 0.00076 0.00072 1.05590 D13 1.00900 -0.00002 0.00156 0.00016 0.00172 1.01072 D14 3.10564 -0.00001 0.00131 0.00021 0.00152 3.10717 D15 -1.09666 -0.00001 0.00189 0.00008 0.00197 -1.09470 D16 -1.01129 -0.00002 0.00035 0.00032 0.00067 -1.01062 D17 1.08536 -0.00001 0.00010 0.00038 0.00048 1.08584 D18 -3.11695 -0.00001 0.00068 0.00024 0.00092 -3.11603 D19 2.85863 0.00001 -0.01824 -0.00589 -0.02413 2.83450 D20 -0.30266 -0.00002 -0.02090 -0.00636 -0.02726 -0.32991 D21 -1.25789 -0.00001 -0.02053 -0.00566 -0.02619 -1.28408 D22 1.86401 -0.00005 -0.02319 -0.00613 -0.02932 1.83469 D23 0.77364 0.00001 -0.02021 -0.00576 -0.02597 0.74767 D24 -2.38765 -0.00002 -0.02287 -0.00623 -0.02910 -2.41675 D25 3.10764 0.00001 -0.00160 -0.00077 -0.00237 3.10527 D26 -0.01489 0.00004 0.00098 -0.00032 0.00066 -0.01423 D27 3.13960 0.00001 0.00010 0.00122 0.00132 3.14092 D28 -1.05461 -0.00001 0.00002 0.00122 0.00124 -1.05337 D29 1.05115 0.00001 0.00015 0.00126 0.00141 1.05256 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.058514 0.001800 NO RMS Displacement 0.013717 0.001200 NO Predicted change in Energy=-1.452876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096005 -0.032258 0.059775 2 6 0 -0.002968 0.116169 1.580853 3 6 0 1.458328 0.105133 2.076338 4 1 0 1.508320 0.191909 3.165802 5 1 0 1.948121 -0.829444 1.781967 6 1 0 2.023439 0.935313 1.636549 7 6 0 -0.683893 1.398887 2.039596 8 8 0 -0.949228 1.360387 3.367879 9 6 0 -1.551170 2.546547 3.909562 10 1 0 -1.693816 2.344611 4.971753 11 1 0 -0.896568 3.410858 3.767421 12 1 0 -2.510314 2.747130 3.424532 13 8 0 -0.943962 2.353904 1.339542 14 1 0 -0.528428 -0.714617 2.068986 15 1 0 -1.137465 -0.054938 -0.276685 16 1 0 0.393988 0.808032 -0.441503 17 1 0 0.389372 -0.960680 -0.260510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531132 0.000000 3 C 2.549776 1.543054 0.000000 4 H 3.503072 2.191299 1.094056 0.000000 5 H 2.789248 2.177471 1.095439 1.775270 0.000000 6 H 2.813263 2.186418 1.096340 1.776685 1.772339 7 C 2.512664 1.522981 2.502851 2.744254 3.458227 8 O 3.689309 2.374226 3.006670 2.728685 3.962967 9 C 4.856810 3.704937 4.286991 3.931664 5.307449 10 H 5.685951 4.395808 4.830600 4.260195 5.789047 11 H 5.122752 4.053959 4.396944 4.062889 5.478544 12 H 4.987532 4.075279 4.954583 4.769226 5.947062 13 O 2.837358 2.439500 3.372067 3.744747 4.323608 14 H 2.165533 1.097537 2.149243 2.484580 2.495768 15 H 1.094696 2.183302 3.507204 4.348772 3.789294 16 H 1.094284 2.173976 2.822483 3.825439 3.168671 17 H 1.095510 2.168905 2.781993 3.784193 2.572670 6 7 8 9 10 6 H 0.000000 7 C 2.776147 0.000000 8 O 3.466257 1.355071 0.000000 9 C 4.532162 2.359251 1.436221 0.000000 10 H 5.189189 3.242203 2.023739 1.090584 0.000000 11 H 4.381253 2.660570 2.089698 1.093499 1.795244 12 H 5.199469 2.659251 2.088840 1.093364 1.795156 13 O 3.302435 1.212340 2.258595 2.647795 3.708817 14 H 3.069412 2.119418 2.483916 3.881870 4.375278 15 H 3.825228 2.772092 3.914258 4.946063 5.797711 16 H 2.643787 2.768897 4.076851 5.073248 6.001944 17 H 3.140668 3.465537 4.510478 5.784103 6.530023 11 12 13 14 15 11 H 0.000000 12 H 1.778281 0.000000 13 O 2.648394 2.637284 0.000000 14 H 4.476578 4.212964 3.181285 0.000000 15 H 5.331469 4.841002 2.907258 2.511627 0.000000 16 H 5.114223 5.209731 2.711448 3.077639 1.765568 17 H 6.081794 5.977924 3.914641 2.515841 1.775349 16 17 16 H 0.000000 17 H 1.777955 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 -2.122038 -0.896850 -0.307468 2 6 0 -1.077307 0.218988 -0.395829 3 6 0 -1.446266 1.430091 0.486279 4 1 0 -0.701602 2.226704 0.397717 5 1 0 -2.419371 1.832529 0.184456 6 1 0 -1.514973 1.135914 1.540177 7 6 0 0.298406 -0.298251 0.003355 8 8 0 1.275405 0.536373 -0.426872 9 6 0 2.611836 0.160221 -0.059187 10 1 0 3.259905 0.929234 -0.481088 11 1 0 2.716952 0.123731 1.028636 12 1 0 2.862248 -0.821294 -0.470731 13 8 0 0.520508 -1.304578 0.641904 14 1 0 -0.995814 0.571728 -1.431937 15 1 0 -1.866032 -1.736809 -0.961141 16 1 0 -2.189893 -1.283120 0.714123 17 1 0 -3.106512 -0.518173 -0.603370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6863120 1.7820797 1.4648352 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 321.0119219792 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= 3.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000636 0.000448 -0.000508 Ang= 0.11 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) = -347.016844301 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000012565 -0.000011111 -0.000049372 2 6 0.000029852 0.000044062 0.000052121 3 6 0.000027953 -0.000009434 -0.000012723 4 1 0.000013010 0.000004392 -0.000001192 5 1 -0.000014257 0.000002785 0.000001515 6 1 -0.000002861 0.000001138 0.000002962 7 6 -0.000004114 -0.000055766 -0.000025964 8 8 -0.000005620 -0.000002708 0.000013041 9 6 0.000001143 0.000017407 0.000018543 10 1 -0.000002631 0.000000295 0.000001237 11 1 -0.000009986 0.000000459 -0.000004094 12 1 -0.000002904 0.000004913 0.000003494 13 8 0.000008135 0.000003031 -0.000014032 14 1 -0.000025440 -0.000004675 -0.000003828 15 1 -0.000002971 -0.000003740 0.000003641 16 1 0.000003479 0.000004795 0.000002428 17 1 -0.000000221 0.000004157 0.000012223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055766 RMS 0.000017573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037149 RMS 0.000013054 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 6 7 8 9 10 11 DE= -2.07D-06 DEPred=-1.45D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 7.3977D-01 2.0382D-01 Trust test= 1.43D+00 RLast= 6.79D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00045 0.00239 0.00241 0.00369 0.02266 Eigenvalues --- 0.03744 0.04263 0.05160 0.05428 0.05489 Eigenvalues --- 0.05545 0.05584 0.05693 0.09859 0.10351 Eigenvalues --- 0.15028 0.15950 0.15986 0.16010 0.16029 Eigenvalues --- 0.16043 0.16100 0.16183 0.16351 0.17163 Eigenvalues --- 0.17814 0.23111 0.24886 0.26215 0.27691 Eigenvalues --- 0.28732 0.29783 0.33964 0.34695 0.34729 Eigenvalues --- 0.34812 0.34812 0.34814 0.34814 0.34820 Eigenvalues --- 0.34825 0.34847 0.35468 0.41709 0.84213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.66038860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10359 -0.07599 -0.05230 0.02430 0.00041 Iteration 1 RMS(Cart)= 0.00234339 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89342 0.00003 0.00009 0.00008 0.00017 2.89359 R2 2.06867 0.00000 0.00003 0.00000 0.00003 2.06871 R3 2.06790 0.00001 -0.00002 0.00002 -0.00001 2.06789 R4 2.07021 -0.00001 -0.00001 -0.00002 -0.00002 2.07019 R5 2.91595 0.00002 0.00017 -0.00001 0.00016 2.91611 R6 2.87802 -0.00002 -0.00004 -0.00011 -0.00015 2.87786 R7 2.07404 0.00001 -0.00008 0.00005 -0.00003 2.07401 R8 2.06747 0.00000 0.00003 0.00000 0.00003 2.06750 R9 2.07008 -0.00001 -0.00001 -0.00002 -0.00003 2.07005 R10 2.07178 0.00000 -0.00002 -0.00001 -0.00003 2.07176 R11 2.56071 0.00004 0.00009 -0.00002 0.00008 2.56079 R12 2.29099 0.00001 0.00001 -0.00001 0.00000 2.29099 R13 2.71406 0.00003 0.00003 0.00008 0.00011 2.71417 R14 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.06641 -0.00001 -0.00001 -0.00002 -0.00002 2.06639 R16 2.06616 0.00000 -0.00001 0.00001 0.00000 2.06616 A1 1.94459 0.00000 -0.00003 0.00003 0.00000 1.94459 A2 1.93203 -0.00001 -0.00003 -0.00006 -0.00009 1.93194 A3 1.92375 -0.00001 -0.00005 -0.00004 -0.00009 1.92366 A4 1.87666 0.00001 0.00007 0.00004 0.00011 1.87676 A5 1.89030 0.00001 -0.00005 0.00003 -0.00002 1.89028 A6 1.89489 0.00001 0.00011 0.00000 0.00011 1.89500 A7 1.95611 -0.00002 -0.00009 -0.00007 -0.00016 1.95595 A8 1.93234 -0.00001 0.00008 -0.00015 -0.00007 1.93227 A9 1.91704 0.00000 0.00005 -0.00009 -0.00004 1.91700 A10 1.90997 0.00003 -0.00031 0.00020 -0.00011 1.90987 A11 1.88091 0.00001 0.00006 0.00020 0.00026 1.88117 A12 1.86452 -0.00001 0.00022 -0.00009 0.00013 1.86465 A13 1.94171 0.00002 -0.00002 0.00012 0.00010 1.94181 A14 1.92116 -0.00002 0.00001 -0.00013 -0.00012 1.92105 A15 1.93255 0.00000 -0.00010 0.00003 -0.00007 1.93248 A16 1.89108 0.00000 -0.00002 -0.00002 -0.00004 1.89104 A17 1.89214 -0.00001 0.00004 -0.00004 -0.00001 1.89214 A18 1.88364 0.00001 0.00009 0.00004 0.00013 1.88377 A19 1.93786 0.00002 0.00002 0.00007 0.00009 1.93795 A20 2.19623 -0.00003 -0.00005 -0.00008 -0.00013 2.19610 A21 2.14886 0.00000 0.00003 0.00001 0.00004 2.14889 A22 2.01341 0.00004 -0.00005 0.00014 0.00009 2.01350 A23 1.84339 0.00000 -0.00007 0.00003 -0.00003 1.84336 A24 1.93143 0.00001 -0.00001 0.00007 0.00005 1.93148 A25 1.93036 0.00001 -0.00001 0.00003 0.00001 1.93037 A26 1.92971 0.00000 0.00003 0.00001 0.00004 1.92975 A27 1.92975 -0.00001 0.00003 -0.00007 -0.00003 1.92971 A28 1.89914 -0.00001 0.00003 -0.00007 -0.00004 1.89910 D1 3.11016 -0.00001 -0.00040 -0.00032 -0.00072 3.10944 D2 -1.03508 0.00001 -0.00080 -0.00021 -0.00102 -1.03610 D3 1.01990 -0.00001 -0.00045 -0.00047 -0.00092 1.01898 D4 -1.08559 -0.00001 -0.00035 -0.00029 -0.00064 -1.08623 D5 1.05235 0.00001 -0.00076 -0.00018 -0.00094 1.05141 D6 3.10733 -0.00001 -0.00040 -0.00044 -0.00084 3.10649 D7 1.01108 -0.00001 -0.00028 -0.00035 -0.00063 1.01045 D8 -3.13416 0.00001 -0.00068 -0.00025 -0.00093 -3.13509 D9 -1.07918 -0.00001 -0.00033 -0.00050 -0.00083 -1.08001 D10 -3.12187 0.00000 0.00003 -0.00044 -0.00042 -3.12229 D11 -1.02542 0.00000 0.00000 -0.00047 -0.00047 -1.02589 D12 1.05590 0.00000 0.00006 -0.00049 -0.00043 1.05547 D13 1.01072 0.00001 0.00021 -0.00035 -0.00015 1.01057 D14 3.10717 0.00000 0.00018 -0.00038 -0.00020 3.10697 D15 -1.09470 0.00000 0.00024 -0.00040 -0.00016 -1.09485 D16 -1.01062 0.00000 0.00007 -0.00046 -0.00039 -1.01101 D17 1.08584 0.00000 0.00004 -0.00049 -0.00045 1.08539 D18 -3.11603 -0.00001 0.00010 -0.00051 -0.00040 -3.11643 D19 2.83450 0.00000 -0.00307 -0.00128 -0.00435 2.83015 D20 -0.32991 0.00000 -0.00357 -0.00115 -0.00472 -0.33464 D21 -1.28408 -0.00001 -0.00335 -0.00132 -0.00467 -1.28875 D22 1.83469 -0.00001 -0.00385 -0.00120 -0.00504 1.82965 D23 0.74767 0.00001 -0.00331 -0.00103 -0.00435 0.74333 D24 -2.41675 0.00001 -0.00381 -0.00091 -0.00472 -2.42146 D25 3.10527 0.00000 -0.00032 0.00000 -0.00032 3.10495 D26 -0.01423 0.00000 0.00017 -0.00012 0.00004 -0.01418 D27 3.14092 0.00000 0.00015 0.00067 0.00082 -3.14144 D28 -1.05337 0.00000 0.00013 0.00074 0.00088 -1.05249 D29 1.05256 0.00000 0.00015 0.00072 0.00087 1.05343 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010370 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-6.825444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096933 -0.032688 0.060361 2 6 0 -0.002482 0.116343 1.581384 3 6 0 1.459420 0.105274 2.075335 4 1 0 1.510721 0.192890 3.164687 5 1 0 1.948495 -0.829727 1.781173 6 1 0 2.024231 0.934947 1.634244 7 6 0 -0.682430 1.399504 2.040073 8 8 0 -0.951629 1.359627 3.367577 9 6 0 -1.552683 2.546240 3.909406 10 1 0 -1.697935 2.343260 4.971047 11 1 0 -0.896345 3.409611 3.769665 12 1 0 -2.510465 2.749051 3.422615 13 8 0 -0.938474 2.356065 1.340647 14 1 0 -0.527789 -0.714069 2.070281 15 1 0 -1.138725 -0.056086 -0.275072 16 1 0 0.392173 0.807700 -0.441607 17 1 0 0.388601 -0.961002 -0.259959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531222 0.000000 3 C 2.549783 1.543137 0.000000 4 H 3.503181 2.191459 1.094073 0.000000 5 H 2.789308 2.177447 1.095424 1.775248 0.000000 6 H 2.812963 2.186430 1.096326 1.776681 1.772400 7 C 2.512616 1.522900 2.502758 2.744191 3.458073 8 O 3.688730 2.374262 3.009393 2.732326 3.964930 9 C 4.856462 3.705025 4.288927 3.934120 5.308934 10 H 5.685347 4.395854 4.833489 4.264094 5.791338 11 H 5.123224 4.053786 4.397616 4.062913 5.478979 12 H 4.986779 4.075692 4.956280 4.771836 5.948472 13 O 2.837863 2.439343 3.369826 3.742326 4.321797 14 H 2.165570 1.097520 2.149500 2.485120 2.495785 15 H 1.094712 2.183394 3.507251 4.348965 3.789141 16 H 1.094280 2.173987 2.822661 3.825506 3.169235 17 H 1.095497 2.168907 2.781582 3.784021 2.572298 6 7 8 9 10 6 H 0.000000 7 C 2.776062 0.000000 8 O 3.469948 1.355111 0.000000 9 C 4.535079 2.359397 1.436278 0.000000 10 H 5.193468 3.242304 2.023764 1.090587 0.000000 11 H 4.383349 2.660410 2.089777 1.093488 1.795263 12 H 5.201222 2.659777 2.088899 1.093364 1.795136 13 O 3.299000 1.212339 2.258652 2.648008 3.709009 14 H 3.069558 2.119437 2.482505 3.881031 4.373893 15 H 3.825170 2.772515 3.912562 4.945030 5.795804 16 H 2.643664 2.768345 4.076801 5.073096 6.001942 17 H 3.139731 3.465434 4.510050 5.783851 6.529563 11 12 13 14 15 11 H 0.000000 12 H 1.778248 0.000000 13 O 2.647993 2.638216 0.000000 14 H 4.475319 4.213433 3.182256 0.000000 15 H 5.331951 4.839768 2.910175 2.511347 0.000000 16 H 5.115177 5.208298 2.710071 3.077611 1.765647 17 H 6.082040 5.977493 3.914843 2.516101 1.775338 16 17 16 H 0.000000 17 H 1.778008 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 -2.121103 -0.897552 -0.310043 2 6 0 -1.077054 0.219236 -0.395993 3 6 0 -1.447931 1.428856 0.487490 4 1 0 -0.703696 2.226136 0.401157 5 1 0 -2.420863 1.831080 0.184881 6 1 0 -1.517816 1.132991 1.540823 7 6 0 0.298488 -0.297473 0.004159 8 8 0 1.275829 0.535451 -0.428703 9 6 0 2.612233 0.159929 -0.060049 10 1 0 3.260415 0.927905 -0.483669 11 1 0 2.717303 0.125829 1.027845 12 1 0 2.862565 -0.822531 -0.469379 13 8 0 0.520176 -1.301938 0.645774 14 1 0 -0.994768 0.573225 -1.431595 15 1 0 -1.864257 -1.736164 -0.965142 16 1 0 -2.189064 -1.285595 0.710865 17 1 0 -3.105657 -0.518961 -0.605738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6869923 1.7808411 1.4653224 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 321.0007791076 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= 3.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000111 -0.000134 Ang= 0.02 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) = -347.016844411 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000001451 -0.000002860 -0.000009911 2 6 0.000032546 0.000009483 0.000022594 3 6 -0.000022881 -0.000005345 -0.000017447 4 1 0.000003467 0.000001878 0.000001473 5 1 -0.000001794 -0.000000100 0.000000755 6 1 -0.000001528 0.000001578 0.000000129 7 6 -0.000000645 -0.000015780 0.000013826 8 8 -0.000005932 0.000007829 -0.000005483 9 6 0.000012502 -0.000005145 0.000002340 10 1 -0.000001749 0.000001172 -0.000001418 11 1 -0.000000842 -0.000000494 -0.000004600 12 1 -0.000004589 -0.000000842 -0.000001465 13 8 -0.000005983 0.000014631 -0.000010026 14 1 -0.000002391 -0.000003650 0.000004268 15 1 0.000000986 -0.000001764 0.000004230 16 1 -0.000000366 -0.000000220 -0.000000131 17 1 0.000000650 -0.000000369 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032546 RMS 0.000008711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027546 RMS 0.000005123 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 6 7 8 9 10 11 12 DE= -1.10D-07 DEPred=-6.83D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.18D-02 DXMaxT set to 4.40D-01 ITU= 0 1 1 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00038 0.00238 0.00242 0.00359 0.02270 Eigenvalues --- 0.03604 0.04258 0.05173 0.05414 0.05488 Eigenvalues --- 0.05546 0.05575 0.05593 0.09864 0.10330 Eigenvalues --- 0.14641 0.15474 0.15963 0.16008 0.16019 Eigenvalues --- 0.16057 0.16098 0.16151 0.16270 0.17201 Eigenvalues --- 0.17541 0.23202 0.24922 0.26341 0.27644 Eigenvalues --- 0.29354 0.30841 0.34116 0.34693 0.34736 Eigenvalues --- 0.34784 0.34812 0.34813 0.34816 0.34818 Eigenvalues --- 0.34838 0.34863 0.35763 0.42939 0.83538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.51674090D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17174 -0.12911 -0.09104 0.08378 -0.03537 Iteration 1 RMS(Cart)= 0.00035975 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89359 0.00001 0.00003 0.00001 0.00004 2.89363 R2 2.06871 0.00000 0.00000 0.00000 0.00000 2.06870 R3 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 R4 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R5 2.91611 -0.00003 -0.00003 -0.00006 -0.00009 2.91601 R6 2.87786 0.00000 -0.00001 0.00001 -0.00001 2.87786 R7 2.07401 0.00001 0.00001 0.00000 0.00001 2.07402 R8 2.06750 0.00000 0.00000 0.00001 0.00001 2.06751 R9 2.07005 0.00000 -0.00001 0.00000 0.00000 2.07005 R10 2.07176 0.00000 -0.00001 0.00000 0.00000 2.07175 R11 2.56079 -0.00001 0.00000 -0.00003 -0.00003 2.56076 R12 2.29099 0.00002 0.00002 0.00000 0.00003 2.29102 R13 2.71417 -0.00001 -0.00001 -0.00002 -0.00003 2.71414 R14 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.06639 0.00000 0.00000 -0.00001 -0.00001 2.06639 R16 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 A1 1.94459 0.00000 0.00000 -0.00002 -0.00002 1.94457 A2 1.93194 0.00000 -0.00002 0.00000 -0.00002 1.93193 A3 1.92366 0.00000 0.00000 0.00000 0.00000 1.92366 A4 1.87676 0.00000 0.00001 0.00000 0.00002 1.87678 A5 1.89028 0.00000 0.00001 0.00000 0.00001 1.89029 A6 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A7 1.95595 -0.00001 -0.00003 -0.00003 -0.00006 1.95589 A8 1.93227 -0.00001 0.00001 -0.00005 -0.00004 1.93223 A9 1.91700 0.00000 -0.00003 0.00004 0.00000 1.91700 A10 1.90987 0.00001 0.00005 0.00002 0.00007 1.90993 A11 1.88117 0.00000 0.00002 0.00000 0.00002 1.88120 A12 1.86465 0.00000 -0.00002 0.00003 0.00001 1.86466 A13 1.94181 0.00000 0.00003 0.00001 0.00004 1.94185 A14 1.92105 0.00000 -0.00005 0.00002 -0.00003 1.92102 A15 1.93248 0.00000 -0.00002 0.00001 -0.00001 1.93247 A16 1.89104 0.00000 0.00001 -0.00003 -0.00002 1.89103 A17 1.89214 0.00000 0.00001 -0.00002 -0.00001 1.89212 A18 1.88377 0.00000 0.00003 0.00000 0.00003 1.88380 A19 1.93795 0.00000 0.00002 0.00000 0.00002 1.93797 A20 2.19610 0.00000 -0.00002 0.00001 -0.00001 2.19609 A21 2.14889 0.00000 0.00000 -0.00001 -0.00001 2.14888 A22 2.01350 0.00000 0.00000 -0.00001 -0.00001 2.01348 A23 1.84336 0.00000 -0.00001 0.00002 0.00002 1.84337 A24 1.93148 0.00000 0.00001 -0.00001 -0.00001 1.93148 A25 1.93037 0.00000 0.00000 -0.00002 -0.00002 1.93035 A26 1.92975 0.00000 0.00001 0.00003 0.00004 1.92979 A27 1.92971 0.00000 -0.00001 -0.00001 -0.00002 1.92969 A28 1.89910 0.00000 0.00000 0.00000 -0.00001 1.89910 D1 3.10944 0.00000 -0.00020 -0.00003 -0.00022 3.10922 D2 -1.03610 0.00000 -0.00015 -0.00006 -0.00021 -1.03630 D3 1.01898 0.00000 -0.00019 -0.00003 -0.00022 1.01876 D4 -1.08623 0.00000 -0.00020 -0.00003 -0.00023 -1.08646 D5 1.05141 0.00000 -0.00014 -0.00006 -0.00021 1.05120 D6 3.10649 0.00000 -0.00018 -0.00004 -0.00022 3.10627 D7 1.01045 0.00000 -0.00021 -0.00001 -0.00022 1.01023 D8 -3.13509 0.00000 -0.00016 -0.00005 -0.00020 -3.13529 D9 -1.08001 0.00000 -0.00020 -0.00002 -0.00022 -1.08023 D10 -3.12229 0.00000 -0.00001 -0.00005 -0.00006 -3.12235 D11 -1.02589 0.00000 0.00000 -0.00007 -0.00007 -1.02596 D12 1.05547 0.00000 -0.00001 -0.00004 -0.00006 1.05542 D13 1.01057 0.00000 -0.00003 0.00002 -0.00002 1.01055 D14 3.10697 0.00000 -0.00003 0.00000 -0.00003 3.10694 D15 -1.09485 0.00000 -0.00004 0.00003 -0.00002 -1.09487 D16 -1.01101 0.00000 -0.00005 -0.00002 -0.00007 -1.01108 D17 1.08539 0.00000 -0.00005 -0.00004 -0.00009 1.08530 D18 -3.11643 0.00000 -0.00006 -0.00001 -0.00007 -3.11650 D19 2.83015 0.00000 -0.00048 -0.00025 -0.00072 2.82943 D20 -0.33464 0.00000 -0.00039 -0.00036 -0.00075 -0.33539 D21 -1.28875 0.00000 -0.00047 -0.00031 -0.00078 -1.28952 D22 1.82965 0.00000 -0.00038 -0.00042 -0.00080 1.82884 D23 0.74333 0.00000 -0.00043 -0.00028 -0.00071 0.74262 D24 -2.42146 0.00000 -0.00034 -0.00040 -0.00074 -2.42220 D25 3.10495 0.00000 0.00006 -0.00012 -0.00006 3.10489 D26 -0.01418 0.00000 -0.00003 -0.00001 -0.00004 -0.01422 D27 -3.14144 0.00000 0.00019 0.00021 0.00040 -3.14105 D28 -1.05249 0.00000 0.00020 0.00025 0.00045 -1.05204 D29 1.05343 0.00000 0.00020 0.00022 0.00042 1.05386 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001656 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-5.630276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5229 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3551 -DE/DX = 0.0 ! ! R12 R(7,13) 1.2123 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4363 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.417 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.6922 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.2175 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.5307 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3052 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0677 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.711 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.8357 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4273 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7834 -DE/DX = 0.0 ! ! A12 A(7,2,14) 106.8368 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2576 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.0678 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.723 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.3487 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.4114 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9322 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.0363 -DE/DX = 0.0 ! ! A20 A(2,7,13) 125.8272 -DE/DX = 0.0 ! ! A21 A(8,7,13) 123.1226 -DE/DX = 0.0 ! ! A22 A(7,8,9) 115.3649 -DE/DX = 0.0 ! ! A23 A(8,9,10) 105.6167 -DE/DX = 0.0 ! ! A24 A(8,9,11) 110.6659 -DE/DX = 0.0 ! ! A25 A(8,9,12) 110.6022 -DE/DX = 0.0 ! ! A26 A(10,9,11) 110.5666 -DE/DX = 0.0 ! ! A27 A(10,9,12) 110.5644 -DE/DX = 0.0 ! ! A28 A(11,9,12) 108.8105 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 178.158 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) -59.364 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.3835 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -62.2366 -DE/DX = 0.0 ! ! D5 D(16,1,2,7) 60.2414 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 177.9889 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 57.8944 -DE/DX = 0.0 ! ! D8 D(17,1,2,7) -179.6275 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.88 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.8939 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -58.7793 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.4742 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 57.9014 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 178.0161 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.7305 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.9265 -DE/DX = 0.0 ! ! D17 D(14,2,3,5) 62.1882 -DE/DX = 0.0 ! ! D18 D(14,2,3,6) -178.5584 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 162.1558 -DE/DX = 0.0 ! ! D20 D(1,2,7,13) -19.1733 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -73.8399 -DE/DX = 0.0 ! ! D22 D(3,2,7,13) 104.831 -DE/DX = 0.0 ! ! D23 D(14,2,7,8) 42.5894 -DE/DX = 0.0 ! ! D24 D(14,2,7,13) -138.7397 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 177.9006 -DE/DX = 0.0 ! ! D26 D(13,7,8,9) -0.8127 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) -179.9915 -DE/DX = 0.0 ! ! D28 D(7,8,9,11) -60.3033 -DE/DX = 0.0 ! ! D29 D(7,8,9,12) 60.3573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096933 -0.032688 0.060361 2 6 0 -0.002482 0.116343 1.581384 3 6 0 1.459420 0.105274 2.075335 4 1 0 1.510721 0.192890 3.164687 5 1 0 1.948495 -0.829727 1.781173 6 1 0 2.024231 0.934947 1.634244 7 6 0 -0.682430 1.399504 2.040073 8 8 0 -0.951629 1.359627 3.367577 9 6 0 -1.552683 2.546240 3.909406 10 1 0 -1.697935 2.343260 4.971047 11 1 0 -0.896345 3.409611 3.769665 12 1 0 -2.510465 2.749051 3.422615 13 8 0 -0.938474 2.356065 1.340647 14 1 0 -0.527789 -0.714069 2.070281 15 1 0 -1.138725 -0.056086 -0.275072 16 1 0 0.392173 0.807700 -0.441607 17 1 0 0.388601 -0.961002 -0.259959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531222 0.000000 3 C 2.549783 1.543137 0.000000 4 H 3.503181 2.191459 1.094073 0.000000 5 H 2.789308 2.177447 1.095424 1.775248 0.000000 6 H 2.812963 2.186430 1.096326 1.776681 1.772400 7 C 2.512616 1.522900 2.502758 2.744191 3.458073 8 O 3.688730 2.374262 3.009393 2.732326 3.964930 9 C 4.856462 3.705025 4.288927 3.934120 5.308934 10 H 5.685347 4.395854 4.833489 4.264094 5.791338 11 H 5.123224 4.053786 4.397616 4.062913 5.478979 12 H 4.986779 4.075692 4.956280 4.771836 5.948472 13 O 2.837863 2.439343 3.369826 3.742326 4.321797 14 H 2.165570 1.097520 2.149500 2.485120 2.495785 15 H 1.094712 2.183394 3.507251 4.348965 3.789141 16 H 1.094280 2.173987 2.822661 3.825506 3.169235 17 H 1.095497 2.168907 2.781582 3.784021 2.572298 6 7 8 9 10 6 H 0.000000 7 C 2.776062 0.000000 8 O 3.469948 1.355111 0.000000 9 C 4.535079 2.359397 1.436278 0.000000 10 H 5.193468 3.242304 2.023764 1.090587 0.000000 11 H 4.383349 2.660410 2.089777 1.093488 1.795263 12 H 5.201222 2.659777 2.088899 1.093364 1.795136 13 O 3.299000 1.212339 2.258652 2.648008 3.709009 14 H 3.069558 2.119437 2.482505 3.881031 4.373893 15 H 3.825170 2.772515 3.912562 4.945030 5.795804 16 H 2.643664 2.768345 4.076801 5.073096 6.001942 17 H 3.139731 3.465434 4.510050 5.783851 6.529563 11 12 13 14 15 11 H 0.000000 12 H 1.778248 0.000000 13 O 2.647993 2.638216 0.000000 14 H 4.475319 4.213433 3.182256 0.000000 15 H 5.331951 4.839768 2.910175 2.511347 0.000000 16 H 5.115177 5.208298 2.710071 3.077611 1.765647 17 H 6.082040 5.977493 3.914843 2.516101 1.775338 16 17 16 H 0.000000 17 H 1.778008 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 -2.121103 -0.897552 -0.310043 2 6 0 -1.077054 0.219236 -0.395993 3 6 0 -1.447931 1.428856 0.487490 4 1 0 -0.703696 2.226136 0.401157 5 1 0 -2.420863 1.831080 0.184881 6 1 0 -1.517816 1.132991 1.540823 7 6 0 0.298488 -0.297473 0.004159 8 8 0 1.275829 0.535451 -0.428703 9 6 0 2.612233 0.159929 -0.060049 10 1 0 3.260415 0.927905 -0.483669 11 1 0 2.717303 0.125829 1.027845 12 1 0 2.862565 -0.822531 -0.469379 13 8 0 0.520176 -1.301938 0.645774 14 1 0 -0.994768 0.573225 -1.431595 15 1 0 -1.864257 -1.736164 -0.965142 16 1 0 -2.189064 -1.285595 0.710865 17 1 0 -3.105657 -0.518961 -0.605738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6869923 1.7808411 1.4653224 ********************************************************************** 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 -- -19.18888 -19.13199 -10.30730 -10.23854 -10.20335 Alpha occ. eigenvalues -- -10.18412 -10.17513 -1.09683 -1.00882 -0.80522 Alpha occ. eigenvalues -- -0.72438 -0.68691 -0.62093 -0.54937 -0.50330 Alpha occ. eigenvalues -- -0.47779 -0.47057 -0.44402 -0.42913 -0.41263 Alpha occ. eigenvalues -- -0.38956 -0.37572 -0.37182 -0.34813 -0.34410 Alpha occ. eigenvalues -- -0.33812 -0.29827 -0.26570 Alpha virt. eigenvalues -- 0.01469 0.09329 0.11899 0.12564 0.14103 Alpha virt. eigenvalues -- 0.15289 0.15729 0.16102 0.16853 0.17661 Alpha virt. eigenvalues -- 0.19230 0.19409 0.22715 0.23726 0.26933 Alpha virt. eigenvalues -- 0.32527 0.36970 0.49785 0.50973 0.51693 Alpha virt. eigenvalues -- 0.52957 0.55179 0.56690 0.57836 0.61962 Alpha virt. eigenvalues -- 0.63456 0.69309 0.69567 0.72698 0.74694 Alpha virt. eigenvalues -- 0.76238 0.80252 0.82177 0.85200 0.85433 Alpha virt. eigenvalues -- 0.87417 0.88111 0.89265 0.90978 0.91319 Alpha virt. eigenvalues -- 0.93790 0.95120 0.97392 0.98774 1.00136 Alpha virt. eigenvalues -- 1.01261 1.10323 1.11150 1.13195 1.24942 Alpha virt. eigenvalues -- 1.30856 1.37047 1.40876 1.47908 1.48531 Alpha virt. eigenvalues -- 1.51769 1.61222 1.66401 1.68195 1.73464 Alpha virt. eigenvalues -- 1.76298 1.77955 1.84014 1.85934 1.89782 Alpha virt. eigenvalues -- 1.95693 1.97631 1.99777 2.02366 2.04344 Alpha virt. eigenvalues -- 2.07565 2.08730 2.11313 2.17031 2.25048 Alpha virt. eigenvalues -- 2.25685 2.28477 2.29698 2.34378 2.37357 Alpha virt. eigenvalues -- 2.39652 2.50682 2.55287 2.63606 2.65055 Alpha virt. eigenvalues -- 2.72487 2.79768 2.95065 3.03080 3.15322 Alpha virt. eigenvalues -- 3.99166 4.12057 4.21570 4.26149 4.31498 Alpha virt. eigenvalues -- 4.36747 4.62193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091641 0.356556 -0.047230 0.004932 -0.003489 -0.004506 2 C 0.356556 5.075193 0.362783 -0.030757 -0.030761 -0.036642 3 C -0.047230 0.362783 5.092951 0.370709 0.373946 0.375004 4 H 0.004932 -0.030757 0.370709 0.551431 -0.027768 -0.028952 5 H -0.003489 -0.030761 0.373946 -0.027768 0.563818 -0.030382 6 H -0.004506 -0.036642 0.375004 -0.028952 -0.030382 0.562672 7 C -0.038827 0.357695 -0.032675 -0.004450 0.004128 -0.004501 8 O 0.003193 -0.096405 -0.000843 0.006103 -0.000005 0.000012 9 C -0.000234 0.007746 -0.000129 -0.000235 0.000009 -0.000043 10 H 0.000001 -0.000053 0.000003 -0.000007 0.000000 -0.000001 11 H -0.000002 0.000242 -0.000049 0.000017 -0.000001 0.000008 12 H 0.000027 -0.000027 -0.000007 0.000015 0.000000 -0.000001 13 O 0.002763 -0.077602 -0.001582 0.000007 -0.000057 0.001376 14 H -0.042033 0.362805 -0.037288 -0.002784 -0.005016 0.005587 15 H 0.374789 -0.029167 0.004608 -0.000171 -0.000017 -0.000029 16 H 0.374790 -0.030776 -0.004378 -0.000041 -0.000356 0.004760 17 H 0.364676 -0.030090 -0.004205 -0.000031 0.003530 -0.000172 7 8 9 10 11 12 1 C -0.038827 0.003193 -0.000234 0.000001 -0.000002 0.000027 2 C 0.357695 -0.096405 0.007746 -0.000053 0.000242 -0.000027 3 C -0.032675 -0.000843 -0.000129 0.000003 -0.000049 -0.000007 4 H -0.004450 0.006103 -0.000235 -0.000007 0.000017 0.000015 5 H 0.004128 -0.000005 0.000009 0.000000 -0.000001 0.000000 6 H -0.004501 0.000012 -0.000043 -0.000001 0.000008 -0.000001 7 C 4.354827 0.252087 -0.019230 0.004839 -0.004704 -0.005635 8 O 0.252087 8.255785 0.209267 -0.032963 -0.031929 -0.031242 9 C -0.019230 0.209267 4.892255 0.377394 0.373046 0.374051 10 H 0.004839 -0.032963 0.377394 0.551135 -0.031867 -0.031745 11 H -0.004704 -0.031929 0.373046 -0.031867 0.558296 -0.037697 12 H -0.005635 -0.031242 0.374051 -0.031745 -0.037697 0.556506 13 O 0.555569 -0.080971 0.003810 0.000744 0.006041 0.006022 14 H -0.036528 0.003980 -0.000280 -0.000040 0.000019 -0.000028 15 H -0.002669 0.000045 -0.000009 0.000000 0.000000 -0.000002 16 H -0.006885 0.000103 -0.000006 0.000000 -0.000001 -0.000002 17 H 0.004923 -0.000039 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.002763 -0.042033 0.374789 0.374790 0.364676 2 C -0.077602 0.362805 -0.029167 -0.030776 -0.030090 3 C -0.001582 -0.037288 0.004608 -0.004378 -0.004205 4 H 0.000007 -0.002784 -0.000171 -0.000041 -0.000031 5 H -0.000057 -0.005016 -0.000017 -0.000356 0.003530 6 H 0.001376 0.005587 -0.000029 0.004760 -0.000172 7 C 0.555569 -0.036528 -0.002669 -0.006885 0.004923 8 O -0.080971 0.003980 0.000045 0.000103 -0.000039 9 C 0.003810 -0.000280 -0.000009 -0.000006 0.000002 10 H 0.000744 -0.000040 0.000000 0.000000 0.000000 11 H 0.006041 0.000019 0.000000 -0.000001 0.000000 12 H 0.006022 -0.000028 -0.000002 -0.000002 0.000000 13 O 8.054334 0.002441 0.001272 0.005824 0.000383 14 H 0.002441 0.595737 -0.002712 0.005163 -0.002942 15 H 0.001272 -0.002712 0.558497 -0.027704 -0.029890 16 H 0.005824 0.005163 -0.027704 0.545427 -0.029650 17 H 0.000383 -0.002942 -0.029890 -0.029650 0.584108 Mulliken charges: 1 1 C -0.437048 2 C -0.160739 3 C -0.451617 4 H 0.161985 5 H 0.152420 6 H 0.155809 7 C 0.622038 8 O -0.456177 9 C -0.217415 10 H 0.162561 11 H 0.168585 12 H 0.169763 13 O -0.480371 14 H 0.153919 15 H 0.153159 16 H 0.163732 17 H 0.139397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019241 2 C -0.006820 3 C 0.018597 7 C 0.622038 8 O -0.456177 9 C 0.283494 13 O -0.480371 Electronic spatial extent (au): = 890.0259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2740 Y= 1.5030 Z= -0.7481 Tot= 1.7011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5160 YY= -46.2639 ZZ= -43.2543 XY= 0.4158 XZ= 0.0395 YZ= 2.4228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4954 YY= -4.2525 ZZ= -1.2429 XY= 0.4158 XZ= 0.0395 YZ= 2.4228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.6881 YYY= 1.8954 ZZZ= 1.0768 XYY= 1.3336 XXY= 1.5240 XXZ= -0.6395 XZZ= 2.2008 YZZ= -0.3262 YYZ= -3.2153 XYZ= 1.9879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.0187 YYYY= -275.8980 ZZZZ= -107.1548 XXXY= 0.9322 XXXZ= -1.6882 YYYX= 3.2589 YYYZ= 0.0864 ZZZX= -0.2762 ZZZY= -3.4129 XXYY= -173.2276 XXZZ= -147.3088 YYZZ= -64.8319 XXYZ= -2.4758 YYXZ= -2.1058 ZZXY= 1.2770 N-N= 3.210007791076D+02 E-N=-1.451134612860D+03 KE= 3.438101985963D+02 B after Tr= -0.108257 -0.173630 0.065604 Rot= 0.999543 0.017993 -0.018115 -0.016194 Ang= 3.47 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 O,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 O,7,B12,2,A11,1,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=1.53122238 B2=1.54313659 B3=1.09407258 B4=1.09542387 B5=1.09632593 B6=1.52290048 B7=1.35511137 B8=1.4362782 B9=1.09058689 B10=1.09348828 B11=1.09336432 B12=1.21233902 B13=1.0975202 B14=1.09471162 B15=1.09427976 B16=1.09549718 A1=112.06767864 A2=111.25755106 A3=110.06780356 A4=110.72299237 A5=110.71096113 A6=111.03630656 A7=115.36487174 A8=105.61673478 A9=110.66592021 A10=110.60220207 A11=125.82716237 A12=109.83573117 A13=111.41698053 A14=110.69221051 A15=110.2175187 D1=-178.89394493 D2=-58.77927061 D3=60.4741567 D4=122.4780794 D5=162.15576455 D6=177.90056915 D7=-179.99147185 D8=-60.30334199 D9=60.35727675 D10=-19.1733447 D11=-119.77448675 D12=178.15795439 D13=-62.23664131 D14=57.89444742 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 2-methylpr opanoate\\0,1\C,-0.0598095343,0.0295780966,0.0319573052\C,0.0346410853 ,0.1786088404,1.5529802782\C,1.4965439367,0.1675401663,2.0469317723\H, 1.5478440544,0.2551563707,3.1362831843\H,1.9856183878,-0.7674613304,1. 7527688116\H,2.0613544125,0.9972136424,1.6058404163\C,-0.6453063809,1. 4617697691,2.0116689872\O,-0.9145052704,1.4218932735,3.3391736594\C,-1 .5155593773,2.6085062664,3.8810026181\H,-1.6608110832,2.4055261543,4.9 426432297\H,-0.8592216451,3.471877445,3.7412614236\H,-2.4733418645,2.8 113175453,3.3942112585\O,-0.901350893,2.4183314582,1.3122429096\H,-0.4 906654745,-0.6518027226,2.0418772377\H,-1.1016016586,0.0061801409,-0.3 034756097\H,0.4292964672,0.8699661121,-0.4700103237\H,0.4257247304,-0. 8987353724,-0.2883623011\\Version=EM64L-G09RevD.01\State=1-A\HF=-347.0 168444\RMSD=5.502e-09\RMSF=8.711e-06\Dipole=0.093942,-0.3627833,0.5545 081\Quadrupole=0.6451017,-0.5325414,-0.1125603,-0.4419151,-1.7707749,3 .6640398\PG=C01 [X(C5H10O2)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 6 minutes 13.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:56:30 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-13362/324307/Gau-24287.chk" ------------------------- Methyl 2-methylpropanoate ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0969330649,-0.0326880478,0.0603610126 C,0,-0.0024824452,0.116342696,1.5813839856 C,0,1.4594204061,0.105274022,2.0753354797 H,0,1.5107205238,0.1928902263,3.1646868917 H,0,1.9484948573,-0.8297274748,1.781172519 H,0,2.024230882,0.934947498,1.6342441237 C,0,-0.6824299115,1.3995036247,2.0400726946 O,0,-0.9516288009,1.3596271291,3.3675773668 C,0,-1.5526829079,2.546240122,3.9094063255 H,0,-1.6979346138,2.34326001,4.9710469371 H,0,-0.8963451757,3.4096113006,3.769665131 H,0,-2.5104653951,2.7490514009,3.4226149659 O,0,-0.9384744236,2.3560653138,1.340646617 H,0,-0.527789005,-0.714068867,2.0702809451 H,0,-1.1387251891,-0.0560860035,-0.2750719023 H,0,0.3921729367,0.8076999678,-0.4416066163 H,0,0.3886011998,-0.9610015168,-0.2599585937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5431 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3551 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.2123 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4363 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.417 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.6922 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.2175 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.5307 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.3052 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.5755 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0677 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.711 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.8357 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4273 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.7834 calculate D2E/DX2 analytically ! ! A12 A(7,2,14) 106.8368 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2576 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.0678 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.723 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.3487 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.4114 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.9322 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0363 calculate D2E/DX2 analytically ! ! A20 A(2,7,13) 125.8272 calculate D2E/DX2 analytically ! ! A21 A(8,7,13) 123.1226 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 115.3649 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 105.6167 calculate D2E/DX2 analytically ! ! A24 A(8,9,11) 110.6659 calculate D2E/DX2 analytically ! ! A25 A(8,9,12) 110.6022 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 110.5666 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 110.5644 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 108.8105 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 178.158 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) -59.364 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.3835 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -62.2366 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,7) 60.2414 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 177.9889 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 57.8944 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,7) -179.6275 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.88 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.8939 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -58.7793 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 60.4742 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 57.9014 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 178.0161 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -62.7305 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.9265 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,5) 62.1882 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,6) -178.5584 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 162.1558 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,13) -19.1733 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -73.8399 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,13) 104.831 calculate D2E/DX2 analytically ! ! D23 D(14,2,7,8) 42.5894 calculate D2E/DX2 analytically ! ! D24 D(14,2,7,13) -138.7397 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 177.9006 calculate D2E/DX2 analytically ! ! D26 D(13,7,8,9) -0.8127 calculate D2E/DX2 analytically ! ! D27 D(7,8,9,10) -179.9915 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,11) -60.3033 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,12) 60.3573 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 -0.096933 -0.032688 0.060361 2 6 0 -0.002482 0.116343 1.581384 3 6 0 1.459420 0.105274 2.075335 4 1 0 1.510721 0.192890 3.164687 5 1 0 1.948495 -0.829727 1.781173 6 1 0 2.024231 0.934947 1.634244 7 6 0 -0.682430 1.399504 2.040073 8 8 0 -0.951629 1.359627 3.367577 9 6 0 -1.552683 2.546240 3.909406 10 1 0 -1.697935 2.343260 4.971047 11 1 0 -0.896345 3.409611 3.769665 12 1 0 -2.510465 2.749051 3.422615 13 8 0 -0.938474 2.356065 1.340647 14 1 0 -0.527789 -0.714069 2.070281 15 1 0 -1.138725 -0.056086 -0.275072 16 1 0 0.392173 0.807700 -0.441607 17 1 0 0.388601 -0.961002 -0.259959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531222 0.000000 3 C 2.549783 1.543137 0.000000 4 H 3.503181 2.191459 1.094073 0.000000 5 H 2.789308 2.177447 1.095424 1.775248 0.000000 6 H 2.812963 2.186430 1.096326 1.776681 1.772400 7 C 2.512616 1.522900 2.502758 2.744191 3.458073 8 O 3.688730 2.374262 3.009393 2.732326 3.964930 9 C 4.856462 3.705025 4.288927 3.934120 5.308934 10 H 5.685347 4.395854 4.833489 4.264094 5.791338 11 H 5.123224 4.053786 4.397616 4.062913 5.478979 12 H 4.986779 4.075692 4.956280 4.771836 5.948472 13 O 2.837863 2.439343 3.369826 3.742326 4.321797 14 H 2.165570 1.097520 2.149500 2.485120 2.495785 15 H 1.094712 2.183394 3.507251 4.348965 3.789141 16 H 1.094280 2.173987 2.822661 3.825506 3.169235 17 H 1.095497 2.168907 2.781582 3.784021 2.572298 6 7 8 9 10 6 H 0.000000 7 C 2.776062 0.000000 8 O 3.469948 1.355111 0.000000 9 C 4.535079 2.359397 1.436278 0.000000 10 H 5.193468 3.242304 2.023764 1.090587 0.000000 11 H 4.383349 2.660410 2.089777 1.093488 1.795263 12 H 5.201222 2.659777 2.088899 1.093364 1.795136 13 O 3.299000 1.212339 2.258652 2.648008 3.709009 14 H 3.069558 2.119437 2.482505 3.881031 4.373893 15 H 3.825170 2.772515 3.912562 4.945030 5.795804 16 H 2.643664 2.768345 4.076801 5.073096 6.001942 17 H 3.139731 3.465434 4.510050 5.783851 6.529563 11 12 13 14 15 11 H 0.000000 12 H 1.778248 0.000000 13 O 2.647993 2.638216 0.000000 14 H 4.475319 4.213433 3.182256 0.000000 15 H 5.331951 4.839768 2.910175 2.511347 0.000000 16 H 5.115177 5.208298 2.710071 3.077611 1.765647 17 H 6.082040 5.977493 3.914843 2.516101 1.775338 16 17 16 H 0.000000 17 H 1.778008 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 -2.121103 -0.897552 -0.310043 2 6 0 -1.077054 0.219236 -0.395993 3 6 0 -1.447931 1.428856 0.487490 4 1 0 -0.703696 2.226136 0.401157 5 1 0 -2.420863 1.831080 0.184881 6 1 0 -1.517816 1.132991 1.540823 7 6 0 0.298488 -0.297473 0.004159 8 8 0 1.275829 0.535451 -0.428703 9 6 0 2.612233 0.159929 -0.060049 10 1 0 3.260415 0.927905 -0.483669 11 1 0 2.717303 0.125829 1.027845 12 1 0 2.862565 -0.822531 -0.469379 13 8 0 0.520176 -1.301938 0.645774 14 1 0 -0.994768 0.573225 -1.431595 15 1 0 -1.864257 -1.736164 -0.965142 16 1 0 -2.189064 -1.285595 0.710865 17 1 0 -3.105657 -0.518961 -0.605738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6869923 1.7808411 1.4653224 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 321.0007791076 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= 3.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324307/Gau-24287.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) = -347.016844411 A.U. after 1 cycles NFock= 1 Conv=0.21D-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=32017039. 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= 3.90D+01 2.50D+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= 1.24D+01 1.40D+00. 51 vectors produced by pass 2 Test12= 5.03D-15 1.85D-09 XBig12= 7.15D-02 4.61D-02. 51 vectors produced by pass 3 Test12= 5.03D-15 1.85D-09 XBig12= 1.61D-04 2.99D-03. 51 vectors produced by pass 4 Test12= 5.03D-15 1.85D-09 XBig12= 1.81D-07 4.82D-05. 24 vectors produced by pass 5 Test12= 5.03D-15 1.85D-09 XBig12= 1.42D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 5.03D-15 1.85D-09 XBig12= 9.81D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 282 with 54 vectors. Isotropic polarizability for W= 0.000000 58.12 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 -- -19.18888 -19.13199 -10.30730 -10.23854 -10.20335 Alpha occ. eigenvalues -- -10.18412 -10.17512 -1.09683 -1.00882 -0.80522 Alpha occ. eigenvalues -- -0.72438 -0.68691 -0.62093 -0.54937 -0.50330 Alpha occ. eigenvalues -- -0.47779 -0.47057 -0.44402 -0.42913 -0.41263 Alpha occ. eigenvalues -- -0.38956 -0.37572 -0.37182 -0.34813 -0.34410 Alpha occ. eigenvalues -- -0.33812 -0.29827 -0.26570 Alpha virt. eigenvalues -- 0.01469 0.09329 0.11899 0.12564 0.14103 Alpha virt. eigenvalues -- 0.15289 0.15729 0.16102 0.16853 0.17661 Alpha virt. eigenvalues -- 0.19230 0.19409 0.22715 0.23726 0.26933 Alpha virt. eigenvalues -- 0.32527 0.36970 0.49785 0.50973 0.51693 Alpha virt. eigenvalues -- 0.52957 0.55179 0.56690 0.57836 0.61962 Alpha virt. eigenvalues -- 0.63456 0.69309 0.69567 0.72698 0.74694 Alpha virt. eigenvalues -- 0.76238 0.80252 0.82177 0.85200 0.85433 Alpha virt. eigenvalues -- 0.87417 0.88111 0.89265 0.90978 0.91319 Alpha virt. eigenvalues -- 0.93790 0.95120 0.97392 0.98774 1.00136 Alpha virt. eigenvalues -- 1.01261 1.10323 1.11150 1.13195 1.24942 Alpha virt. eigenvalues -- 1.30856 1.37047 1.40876 1.47908 1.48531 Alpha virt. eigenvalues -- 1.51769 1.61222 1.66401 1.68195 1.73464 Alpha virt. eigenvalues -- 1.76298 1.77955 1.84014 1.85934 1.89782 Alpha virt. eigenvalues -- 1.95693 1.97631 1.99777 2.02366 2.04344 Alpha virt. eigenvalues -- 2.07565 2.08730 2.11313 2.17031 2.25048 Alpha virt. eigenvalues -- 2.25685 2.28477 2.29698 2.34378 2.37357 Alpha virt. eigenvalues -- 2.39652 2.50682 2.55287 2.63606 2.65055 Alpha virt. eigenvalues -- 2.72487 2.79768 2.95065 3.03080 3.15322 Alpha virt. eigenvalues -- 3.99166 4.12057 4.21570 4.26149 4.31498 Alpha virt. eigenvalues -- 4.36747 4.62193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091641 0.356556 -0.047230 0.004932 -0.003489 -0.004506 2 C 0.356556 5.075192 0.362783 -0.030757 -0.030761 -0.036642 3 C -0.047230 0.362783 5.092951 0.370709 0.373946 0.375004 4 H 0.004932 -0.030757 0.370709 0.551431 -0.027768 -0.028952 5 H -0.003489 -0.030761 0.373946 -0.027768 0.563818 -0.030382 6 H -0.004506 -0.036642 0.375004 -0.028952 -0.030382 0.562672 7 C -0.038827 0.357695 -0.032675 -0.004450 0.004128 -0.004501 8 O 0.003193 -0.096405 -0.000843 0.006103 -0.000005 0.000012 9 C -0.000234 0.007746 -0.000129 -0.000235 0.000009 -0.000043 10 H 0.000001 -0.000053 0.000003 -0.000007 0.000000 -0.000001 11 H -0.000002 0.000242 -0.000049 0.000017 -0.000001 0.000008 12 H 0.000027 -0.000027 -0.000007 0.000015 0.000000 -0.000001 13 O 0.002763 -0.077602 -0.001582 0.000007 -0.000057 0.001376 14 H -0.042033 0.362805 -0.037288 -0.002784 -0.005016 0.005587 15 H 0.374789 -0.029167 0.004608 -0.000171 -0.000017 -0.000029 16 H 0.374790 -0.030776 -0.004378 -0.000041 -0.000356 0.004760 17 H 0.364676 -0.030090 -0.004205 -0.000031 0.003530 -0.000172 7 8 9 10 11 12 1 C -0.038827 0.003193 -0.000234 0.000001 -0.000002 0.000027 2 C 0.357695 -0.096405 0.007746 -0.000053 0.000242 -0.000027 3 C -0.032675 -0.000843 -0.000129 0.000003 -0.000049 -0.000007 4 H -0.004450 0.006103 -0.000235 -0.000007 0.000017 0.000015 5 H 0.004128 -0.000005 0.000009 0.000000 -0.000001 0.000000 6 H -0.004501 0.000012 -0.000043 -0.000001 0.000008 -0.000001 7 C 4.354827 0.252087 -0.019230 0.004839 -0.004704 -0.005635 8 O 0.252087 8.255785 0.209267 -0.032963 -0.031929 -0.031242 9 C -0.019230 0.209267 4.892255 0.377394 0.373046 0.374051 10 H 0.004839 -0.032963 0.377394 0.551135 -0.031867 -0.031745 11 H -0.004704 -0.031929 0.373046 -0.031867 0.558296 -0.037697 12 H -0.005635 -0.031242 0.374051 -0.031745 -0.037697 0.556506 13 O 0.555569 -0.080971 0.003810 0.000744 0.006041 0.006022 14 H -0.036528 0.003980 -0.000280 -0.000040 0.000019 -0.000028 15 H -0.002669 0.000045 -0.000009 0.000000 0.000000 -0.000002 16 H -0.006885 0.000103 -0.000006 0.000000 -0.000001 -0.000002 17 H 0.004923 -0.000039 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.002763 -0.042033 0.374789 0.374790 0.364676 2 C -0.077602 0.362805 -0.029167 -0.030776 -0.030090 3 C -0.001582 -0.037288 0.004608 -0.004378 -0.004205 4 H 0.000007 -0.002784 -0.000171 -0.000041 -0.000031 5 H -0.000057 -0.005016 -0.000017 -0.000356 0.003530 6 H 0.001376 0.005587 -0.000029 0.004760 -0.000172 7 C 0.555569 -0.036528 -0.002669 -0.006885 0.004923 8 O -0.080971 0.003980 0.000045 0.000103 -0.000039 9 C 0.003810 -0.000280 -0.000009 -0.000006 0.000002 10 H 0.000744 -0.000040 0.000000 0.000000 0.000000 11 H 0.006041 0.000019 0.000000 -0.000001 0.000000 12 H 0.006022 -0.000028 -0.000002 -0.000002 0.000000 13 O 8.054334 0.002441 0.001272 0.005824 0.000383 14 H 0.002441 0.595737 -0.002712 0.005163 -0.002942 15 H 0.001272 -0.002712 0.558497 -0.027704 -0.029890 16 H 0.005824 0.005163 -0.027704 0.545427 -0.029650 17 H 0.000383 -0.002942 -0.029890 -0.029650 0.584108 Mulliken charges: 1 1 C -0.437047 2 C -0.160739 3 C -0.451617 4 H 0.161985 5 H 0.152420 6 H 0.155809 7 C 0.622038 8 O -0.456177 9 C -0.217415 10 H 0.162561 11 H 0.168585 12 H 0.169763 13 O -0.480371 14 H 0.153919 15 H 0.153159 16 H 0.163732 17 H 0.139397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019241 2 C -0.006820 3 C 0.018596 7 C 0.622038 8 O -0.456177 9 C 0.283494 13 O -0.480371 APT charges: 1 1 C 0.064885 2 C 0.031658 3 C 0.072330 4 H -0.007078 5 H -0.024322 6 H -0.013179 7 C 1.035211 8 O -0.831810 9 C 0.482766 10 H -0.012792 11 H -0.025756 12 H -0.024860 13 O -0.668240 14 H -0.038317 15 H -0.017720 16 H 0.003654 17 H -0.026431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024388 2 C -0.006658 3 C 0.027751 7 C 1.035211 8 O -0.831810 9 C 0.419358 13 O -0.668240 Electronic spatial extent (au): = 890.0259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2740 Y= 1.5030 Z= -0.7481 Tot= 1.7011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5160 YY= -46.2639 ZZ= -43.2543 XY= 0.4158 XZ= 0.0395 YZ= 2.4228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4954 YY= -4.2525 ZZ= -1.2429 XY= 0.4158 XZ= 0.0395 YZ= 2.4228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.6881 YYY= 1.8954 ZZZ= 1.0768 XYY= 1.3336 XXY= 1.5240 XXZ= -0.6395 XZZ= 2.2008 YZZ= -0.3262 YYZ= -3.2153 XYZ= 1.9879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.0186 YYYY= -275.8980 ZZZZ= -107.1548 XXXY= 0.9322 XXXZ= -1.6882 YYYX= 3.2589 YYYZ= 0.0864 ZZZX= -0.2762 ZZZY= -3.4129 XXYY= -173.2276 XXZZ= -147.3088 YYZZ= -64.8319 XXYZ= -2.4758 YYXZ= -2.1058 ZZXY= 1.2770 N-N= 3.210007791076D+02 E-N=-1.451134614225D+03 KE= 3.438101991347D+02 Exact polarizability: 68.528 1.021 56.959 0.029 -1.969 48.886 Approx polarizability: 79.876 0.820 83.451 -0.152 -9.752 72.506 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 --- -11.0530 -8.7020 -0.0008 -0.0003 0.0006 8.4390 Low frequencies --- 25.3355 127.1832 142.9591 Diagonal vibrational polarizability: 12.6849813 16.4878590 24.3614386 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 -- 25.2458 127.1807 142.9470 Red. masses -- 3.9344 1.4276 1.7162 Frc consts -- 0.0015 0.0136 0.0207 IR Inten -- 0.6994 1.2664 1.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.21 -0.03 0.02 0.01 0.04 -0.02 -0.01 2 6 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 3 6 0.07 0.10 -0.17 0.07 -0.02 0.03 -0.09 0.03 -0.03 4 1 0.09 0.06 -0.34 0.09 -0.04 0.01 -0.11 0.05 0.00 5 1 0.07 0.08 -0.18 0.07 0.01 0.10 -0.08 -0.01 -0.11 6 1 0.12 0.27 -0.12 0.12 -0.04 0.03 -0.16 0.05 -0.03 7 6 0.00 -0.05 -0.04 0.00 -0.03 -0.05 0.01 0.04 0.05 8 8 -0.03 0.08 0.15 -0.01 -0.03 -0.06 0.01 0.07 0.12 9 6 -0.02 0.07 0.10 -0.02 0.08 0.10 0.02 -0.09 -0.09 10 1 -0.04 0.18 0.26 0.01 -0.15 -0.29 0.08 -0.38 -0.53 11 1 -0.04 -0.14 0.09 -0.01 0.63 0.11 0.30 0.29 -0.10 12 1 0.03 0.16 -0.09 -0.07 -0.13 0.59 -0.30 -0.29 0.21 13 8 0.03 -0.16 -0.23 0.00 -0.02 -0.03 0.01 -0.02 -0.05 14 1 -0.06 -0.20 -0.06 -0.03 0.01 -0.01 0.04 0.00 0.02 15 1 -0.09 -0.12 0.35 -0.10 0.03 -0.02 0.13 -0.04 0.05 16 1 -0.04 0.18 0.28 0.01 0.00 0.01 -0.02 0.01 0.00 17 1 -0.04 -0.02 0.17 -0.04 0.06 0.07 0.05 -0.07 -0.10 4 5 6 A A A Frequencies -- 205.7997 213.5459 247.5657 Red. masses -- 2.3965 1.0358 1.3156 Frc consts -- 0.0598 0.0278 0.0475 IR Inten -- 2.4569 0.0710 1.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.10 0.00 -0.01 0.01 -0.02 -0.01 -0.05 2 6 -0.03 0.05 -0.03 0.00 -0.01 0.00 0.00 -0.02 -0.03 3 6 -0.09 0.00 0.02 -0.01 0.02 -0.03 0.08 -0.01 -0.02 4 1 -0.27 0.16 -0.15 0.12 -0.09 0.15 -0.12 0.14 -0.42 5 1 -0.23 -0.21 0.22 0.11 0.17 -0.23 -0.13 -0.26 0.34 6 1 0.20 0.01 0.04 -0.28 -0.01 -0.06 0.58 0.10 0.04 7 6 0.00 0.09 -0.09 0.00 0.00 0.01 -0.01 -0.01 0.02 8 8 0.07 0.01 -0.07 0.00 0.00 0.02 -0.03 0.03 0.08 9 6 -0.01 -0.14 0.12 0.00 0.00 0.00 -0.01 0.01 -0.04 10 1 0.14 -0.21 0.22 0.00 0.00 -0.02 -0.03 0.00 -0.09 11 1 -0.19 -0.16 0.14 0.02 0.00 -0.01 0.09 0.00 -0.05 12 1 -0.07 -0.17 0.16 -0.01 0.00 -0.01 -0.06 0.01 -0.07 13 8 -0.05 0.08 -0.09 0.01 -0.01 0.00 -0.02 0.00 0.05 14 1 -0.15 0.06 -0.03 0.01 -0.02 0.00 0.01 -0.03 -0.03 15 1 0.08 0.00 0.00 -0.26 0.20 -0.36 -0.15 0.10 -0.24 16 1 0.37 -0.13 0.09 0.38 -0.34 -0.09 0.13 -0.18 -0.11 17 1 0.00 -0.17 0.32 -0.10 0.10 0.50 -0.05 0.07 0.17 7 8 9 A A A Frequencies -- 298.1852 326.9771 356.1513 Red. masses -- 2.4501 3.2447 3.2660 Frc consts -- 0.1284 0.2044 0.2441 IR Inten -- 3.6107 10.9990 8.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.01 0.22 -0.11 -0.02 -0.03 0.06 0.10 2 6 -0.03 -0.05 -0.09 0.00 0.08 0.05 0.02 -0.01 -0.16 3 6 0.20 -0.06 0.02 0.07 0.13 0.02 -0.04 -0.16 0.00 4 1 0.47 -0.30 0.22 0.14 0.06 -0.03 -0.08 -0.09 0.22 5 1 0.36 0.30 -0.01 0.11 0.21 0.01 -0.05 -0.16 0.05 6 1 0.01 -0.22 -0.04 0.05 0.20 0.04 -0.08 -0.41 -0.07 7 6 -0.04 0.05 -0.06 -0.06 -0.02 0.04 0.01 0.01 -0.07 8 8 -0.05 0.12 0.06 -0.04 -0.09 0.00 0.10 0.00 0.09 9 6 -0.09 -0.07 0.00 0.01 0.11 -0.05 0.18 0.08 -0.05 10 1 0.01 -0.16 0.00 -0.12 0.19 -0.09 0.06 0.14 -0.13 11 1 -0.06 -0.13 0.00 0.06 0.15 -0.05 0.32 0.10 -0.07 12 1 -0.26 -0.10 -0.04 0.15 0.14 -0.05 0.21 0.11 -0.10 13 8 -0.03 0.11 0.02 -0.22 -0.09 -0.01 -0.22 0.01 0.02 14 1 -0.09 -0.04 -0.09 0.02 0.09 0.05 -0.05 0.00 -0.16 15 1 0.12 -0.16 0.13 0.51 -0.02 -0.02 -0.22 -0.09 0.23 16 1 0.02 0.04 0.05 0.29 -0.18 -0.04 0.10 0.27 0.19 17 1 0.01 -0.20 -0.08 0.13 -0.39 -0.06 -0.04 0.11 0.21 10 11 12 A A A Frequencies -- 476.3115 638.1557 755.5251 Red. masses -- 3.2106 3.5082 4.5771 Frc consts -- 0.4292 0.8418 1.5394 IR Inten -- 0.5292 3.1606 6.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.05 0.02 0.00 0.02 -0.03 -0.01 -0.01 2 6 0.17 0.06 -0.10 0.17 -0.15 0.21 -0.07 0.04 -0.08 3 6 -0.01 -0.09 -0.03 0.05 -0.11 -0.04 0.02 -0.09 -0.08 4 1 -0.19 0.10 0.16 -0.02 -0.05 -0.15 0.18 -0.22 0.02 5 1 -0.09 -0.27 -0.03 0.06 -0.28 -0.29 0.02 0.18 0.32 6 1 -0.04 -0.27 -0.08 -0.08 0.14 0.02 0.26 -0.40 -0.15 7 6 -0.01 -0.06 0.03 0.06 0.10 0.08 -0.08 0.27 0.41 8 8 -0.14 -0.01 0.00 0.03 0.13 -0.11 0.00 -0.09 -0.07 9 6 -0.20 -0.01 -0.02 -0.05 0.01 -0.01 0.03 -0.01 0.00 10 1 -0.16 -0.03 0.00 0.13 -0.09 0.09 -0.05 0.06 0.02 11 1 -0.21 -0.02 -0.02 -0.20 -0.03 0.00 -0.02 0.05 0.01 12 1 -0.23 -0.02 -0.01 -0.14 -0.03 0.02 0.16 0.01 0.05 13 8 0.04 -0.06 0.03 -0.19 -0.01 -0.05 0.04 -0.03 -0.13 14 1 0.29 0.06 -0.09 0.16 -0.17 0.19 0.30 -0.17 -0.12 15 1 0.07 0.06 0.15 -0.16 0.07 -0.14 -0.05 -0.06 0.05 16 1 0.34 0.33 0.12 -0.31 -0.17 -0.07 0.11 0.08 0.03 17 1 0.16 0.16 0.16 0.20 0.41 -0.09 -0.09 -0.08 0.09 13 14 15 A A A Frequencies -- 838.0451 909.3372 946.9172 Red. masses -- 3.4823 2.7597 1.1577 Frc consts -- 1.4410 1.3445 0.6116 IR Inten -- 8.0842 8.2735 1.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.04 0.05 0.17 0.02 0.02 0.00 -0.07 2 6 0.02 0.02 -0.13 -0.18 0.05 0.07 -0.01 -0.03 -0.01 3 6 -0.04 0.14 0.05 -0.01 -0.15 -0.09 -0.03 -0.04 0.06 4 1 -0.05 0.17 0.23 0.18 -0.36 -0.30 0.12 -0.22 -0.34 5 1 -0.08 0.19 0.25 0.05 0.06 -0.02 0.08 0.09 -0.14 6 1 0.05 -0.11 -0.01 0.09 -0.01 -0.04 -0.03 0.42 0.18 7 6 0.10 -0.08 0.10 -0.02 -0.08 0.01 -0.01 0.01 0.01 8 8 0.05 0.20 -0.13 -0.01 0.11 -0.06 0.00 0.00 0.00 9 6 0.01 0.02 -0.01 0.10 -0.01 0.01 0.01 0.00 0.00 10 1 0.36 -0.18 0.15 0.25 -0.10 0.08 0.01 0.00 0.00 11 1 -0.23 -0.08 0.01 -0.02 -0.05 0.02 0.01 0.00 0.00 12 1 -0.23 -0.06 0.04 -0.04 -0.04 0.03 0.01 0.00 0.00 13 8 -0.04 -0.18 0.09 0.01 -0.08 0.06 0.00 0.00 -0.01 14 1 0.23 -0.01 -0.12 -0.25 0.06 0.07 0.11 0.35 0.14 15 1 -0.16 -0.23 0.12 0.48 0.35 -0.05 -0.24 -0.27 0.17 16 1 0.14 0.11 0.06 0.15 -0.02 -0.05 0.26 0.36 0.09 17 1 -0.20 -0.24 0.12 -0.05 -0.19 -0.06 -0.03 0.04 0.17 16 17 18 A A A Frequencies -- 982.7096 1027.0271 1127.1004 Red. masses -- 1.4695 4.8404 1.5455 Frc consts -- 0.8361 3.0082 1.1568 IR Inten -- 1.7143 10.4493 8.7472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.01 -0.04 0.01 0.02 -0.05 0.04 -0.04 2 6 0.04 0.09 0.03 -0.05 0.09 0.01 0.06 -0.04 0.13 3 6 0.11 -0.06 -0.02 -0.06 -0.08 -0.05 -0.07 0.02 -0.06 4 1 -0.18 0.22 0.04 0.18 -0.32 -0.24 0.13 -0.16 0.06 5 1 0.05 -0.45 -0.35 0.04 0.27 0.11 -0.07 0.26 0.31 6 1 -0.17 0.05 -0.01 0.14 0.05 0.00 0.20 -0.22 -0.10 7 6 -0.01 0.01 0.01 0.23 0.03 0.00 0.01 -0.03 -0.08 8 8 0.01 0.00 0.00 0.28 -0.09 0.09 0.00 0.00 0.01 9 6 -0.01 0.00 0.00 -0.35 0.10 -0.10 0.00 -0.01 0.01 10 1 -0.01 0.00 0.00 -0.17 0.01 -0.02 -0.09 0.03 -0.04 11 1 0.00 0.00 0.00 -0.30 0.04 -0.09 0.06 0.02 0.01 12 1 0.00 0.00 0.00 -0.29 0.07 -0.03 0.04 0.01 -0.02 13 8 0.00 0.01 -0.01 -0.03 -0.03 0.02 -0.02 0.05 -0.01 14 1 0.15 0.27 0.10 -0.28 0.20 0.03 0.58 -0.20 0.12 15 1 0.21 0.01 0.09 0.10 0.08 -0.02 0.13 -0.04 0.12 16 1 0.18 -0.03 0.01 -0.03 -0.07 -0.01 0.26 0.10 0.01 17 1 -0.32 -0.47 0.06 -0.09 -0.12 -0.02 -0.20 -0.26 0.10 19 20 21 A A A Frequencies -- 1142.1169 1185.3275 1196.3631 Red. masses -- 2.4107 1.2772 2.3218 Frc consts -- 1.8528 1.0573 1.9580 IR Inten -- 17.3058 0.9632 137.3687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.03 0.00 0.00 0.01 -0.08 0.02 0.08 2 6 0.05 0.25 0.08 0.01 0.00 -0.01 0.13 0.01 -0.12 3 6 -0.02 -0.06 -0.12 0.00 0.00 0.00 -0.08 -0.03 0.06 4 1 0.11 -0.17 -0.04 0.01 -0.01 -0.01 0.10 -0.21 -0.23 5 1 -0.01 0.12 0.12 0.00 0.01 0.00 0.06 0.27 0.01 6 1 0.18 -0.26 -0.16 0.00 0.01 0.01 0.07 0.30 0.15 7 6 0.02 -0.03 -0.04 0.00 0.00 0.01 0.17 0.06 0.01 8 8 -0.08 0.01 0.00 0.00 -0.04 -0.05 -0.12 0.02 -0.02 9 6 0.05 -0.01 0.01 -0.01 0.07 0.11 0.04 -0.09 0.05 10 1 0.03 -0.01 0.00 0.02 -0.15 -0.24 -0.37 0.16 -0.11 11 1 -0.01 -0.01 0.01 0.59 -0.30 0.05 0.12 0.11 0.04 12 1 -0.01 -0.02 0.01 -0.57 0.12 -0.33 0.19 0.01 -0.06 13 8 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 14 1 0.05 0.50 0.16 0.01 0.01 0.00 -0.03 0.09 -0.10 15 1 -0.39 -0.22 -0.04 0.01 0.01 -0.01 0.23 0.23 -0.07 16 1 -0.33 -0.07 0.04 -0.02 -0.02 0.00 -0.11 -0.33 -0.06 17 1 0.15 0.26 0.03 0.00 0.00 -0.01 -0.10 -0.23 -0.16 22 23 24 A A A Frequencies -- 1218.1714 1235.5348 1347.8635 Red. masses -- 1.5535 2.4560 1.3781 Frc consts -- 1.3582 2.2089 1.4751 IR Inten -- 0.9840 241.0338 9.4898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.00 0.03 -0.09 0.01 -0.02 -0.04 2 6 0.07 0.01 -0.06 -0.02 -0.05 0.07 -0.02 0.15 0.03 3 6 -0.04 -0.02 0.04 0.02 0.02 -0.04 0.01 -0.06 0.06 4 1 0.06 -0.13 -0.14 -0.05 0.12 0.16 -0.04 -0.04 -0.16 5 1 0.03 0.10 -0.03 -0.03 -0.02 0.09 0.09 -0.03 -0.16 6 1 0.04 0.15 0.09 -0.02 -0.12 -0.08 -0.06 0.17 0.11 7 6 -0.07 -0.01 -0.01 0.22 0.09 -0.01 0.04 -0.01 -0.02 8 8 -0.02 -0.07 0.04 -0.15 -0.09 0.04 -0.01 0.00 0.00 9 6 0.05 0.10 -0.06 0.09 0.05 -0.02 0.00 0.00 0.00 10 1 0.56 -0.19 0.19 0.27 -0.07 0.07 -0.03 0.01 -0.02 11 1 -0.34 -0.17 -0.03 -0.32 -0.14 0.00 -0.01 0.00 0.01 12 1 -0.32 -0.08 0.14 -0.34 -0.08 0.07 -0.02 0.00 -0.01 13 8 0.01 0.04 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 14 1 0.32 -0.01 -0.05 -0.56 -0.03 0.03 0.10 -0.84 -0.31 15 1 0.11 0.13 -0.06 -0.02 -0.13 0.12 -0.13 -0.11 0.02 16 1 -0.11 -0.21 -0.03 0.22 0.22 0.01 -0.03 0.10 0.00 17 1 0.00 -0.06 -0.10 -0.11 -0.07 0.12 -0.04 -0.02 0.10 25 26 27 A A A Frequencies -- 1392.3381 1427.5049 1447.3922 Red. masses -- 1.7008 1.2629 1.2272 Frc consts -- 1.9427 1.5163 1.5148 IR Inten -- 37.2853 4.1021 8.9060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 0.06 0.05 0.01 0.08 0.08 -0.01 2 6 0.19 0.02 0.03 -0.05 -0.02 -0.01 0.00 -0.01 0.00 3 6 -0.06 0.02 0.01 -0.01 0.09 0.06 0.02 -0.06 -0.05 4 1 0.17 -0.19 -0.05 0.25 -0.22 -0.31 -0.18 0.17 0.21 5 1 -0.02 0.00 -0.10 -0.07 -0.35 -0.31 0.03 0.21 0.25 6 1 0.21 -0.12 -0.02 0.05 -0.45 -0.10 -0.09 0.30 0.05 7 6 -0.12 -0.02 0.03 0.04 0.01 0.00 -0.01 -0.01 0.01 8 8 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.11 -0.06 0.05 -0.06 0.04 -0.02 0.04 -0.03 0.02 11 1 0.11 0.00 -0.01 -0.06 0.00 0.01 0.04 0.00 -0.01 12 1 0.11 0.02 0.03 -0.05 -0.01 -0.01 0.04 0.01 0.01 13 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.78 -0.14 -0.09 0.16 0.05 0.03 0.00 0.04 0.02 15 1 -0.02 -0.14 0.16 -0.27 -0.10 0.06 -0.38 -0.18 0.13 16 1 0.08 -0.06 -0.07 -0.26 -0.19 -0.10 -0.37 -0.27 -0.16 17 1 -0.14 -0.18 0.08 -0.09 -0.28 0.04 -0.17 -0.44 0.12 28 29 30 A A A Frequencies -- 1492.3661 1513.1118 1518.0456 Red. masses -- 1.2086 1.0484 1.0460 Frc consts -- 1.5859 1.4142 1.4202 IR Inten -- 6.2645 5.9782 2.7856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 4 1 0.00 0.00 0.07 0.00 0.00 0.01 -0.18 0.15 -0.01 5 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.17 0.22 -0.27 6 1 0.03 0.07 0.02 0.01 0.00 0.00 0.27 -0.13 0.00 7 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.05 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.10 -0.01 0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 10 1 -0.51 0.35 -0.24 -0.04 0.38 0.63 -0.02 0.01 -0.03 11 1 -0.49 -0.03 0.06 0.39 0.30 -0.06 -0.01 -0.06 0.00 12 1 -0.50 -0.13 -0.05 -0.39 -0.19 0.15 0.01 -0.02 0.05 13 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.03 0.07 0.02 15 1 0.00 -0.03 0.04 0.01 0.01 -0.01 0.37 0.05 0.04 16 1 0.01 -0.04 -0.02 -0.02 0.02 0.00 -0.43 0.11 -0.01 17 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.12 0.11 0.57 31 32 33 A A A Frequencies -- 1519.7377 1525.5699 1530.7494 Red. masses -- 1.0447 1.0485 1.0450 Frc consts -- 1.4215 1.4377 1.4427 IR Inten -- 0.4610 7.5638 9.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 0.03 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 3 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 4 1 -0.18 0.14 -0.34 0.03 -0.02 0.05 -0.28 0.23 0.05 5 1 0.08 0.21 0.08 -0.02 -0.03 0.00 0.26 0.31 -0.42 6 1 -0.25 -0.21 -0.06 0.03 0.03 0.01 0.44 -0.16 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 0.00 0.00 10 1 0.03 -0.01 0.03 0.19 -0.15 0.08 0.01 -0.01 0.00 11 1 -0.01 0.09 0.00 -0.21 0.63 0.05 -0.02 0.04 0.00 12 1 -0.02 0.02 -0.07 -0.11 0.22 -0.63 -0.01 0.02 -0.05 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 15 1 0.14 -0.28 0.43 0.03 0.04 -0.04 -0.28 -0.01 -0.08 16 1 0.18 -0.45 -0.17 -0.07 0.06 0.02 0.25 -0.02 0.02 17 1 0.09 0.29 0.00 -0.02 -0.02 0.07 0.07 -0.12 -0.36 34 35 36 A A A Frequencies -- 1543.1157 1822.8663 3051.8710 Red. masses -- 1.0628 11.0534 1.0490 Frc consts -- 1.4911 21.6399 5.7566 IR Inten -- 14.9165 191.0273 13.6662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 2 6 -0.04 0.01 -0.01 0.04 -0.04 0.03 0.00 -0.01 0.04 3 6 -0.03 0.01 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.03 4 1 0.19 -0.14 0.48 0.00 -0.01 0.00 0.25 0.26 -0.04 5 1 -0.07 -0.26 -0.20 0.00 0.01 0.06 -0.39 0.16 -0.13 6 1 0.40 0.28 0.09 -0.05 0.05 0.00 -0.03 -0.17 0.57 7 6 0.02 0.01 0.00 -0.18 0.62 -0.40 0.00 0.00 0.00 8 8 -0.01 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.02 -0.02 0.01 0.18 -0.10 0.08 0.00 0.00 0.00 11 1 0.03 0.00 0.00 0.14 0.03 -0.05 0.00 0.00 0.01 12 1 0.03 0.01 0.01 0.13 0.07 0.01 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.10 -0.40 0.26 0.00 0.00 0.00 14 1 0.10 -0.01 -0.02 0.20 -0.09 0.01 0.03 0.17 -0.48 15 1 0.11 -0.20 0.31 -0.04 0.02 -0.02 -0.04 0.11 0.09 16 1 0.09 -0.32 -0.13 -0.07 0.02 -0.02 0.00 0.03 -0.07 17 1 0.07 0.23 0.02 -0.06 -0.11 0.04 0.16 -0.07 0.05 37 38 39 A A A Frequencies -- 3055.6379 3060.7413 3073.7215 Red. masses -- 1.0686 1.0360 1.0296 Frc consts -- 5.8785 5.7185 5.7313 IR Inten -- 20.8932 21.4481 30.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.21 0.21 -0.03 0.07 0.08 -0.01 0.01 0.01 0.00 5 1 -0.33 0.13 -0.11 -0.10 0.04 -0.03 -0.01 0.00 0.00 6 1 -0.01 -0.08 0.26 -0.01 -0.05 0.16 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.27 0.32 -0.18 11 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.05 -0.01 0.63 12 1 0.00 0.02 0.01 0.00 0.01 0.01 0.13 -0.56 -0.24 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.27 0.78 0.01 0.03 -0.07 0.00 -0.01 0.03 15 1 0.00 -0.01 0.00 0.14 -0.41 -0.32 0.00 -0.01 -0.01 16 1 0.00 0.04 -0.10 -0.02 -0.17 0.47 0.00 0.00 0.01 17 1 0.01 0.00 0.00 -0.56 0.23 -0.17 -0.02 0.01 0.00 40 41 42 A A A Frequencies -- 3120.0954 3127.6037 3136.8476 Red. masses -- 1.1029 1.1027 1.1027 Frc consts -- 6.3258 6.3555 6.3926 IR Inten -- 15.8740 31.7190 22.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.06 -0.07 -0.01 0.00 0.00 -0.02 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.04 -0.07 0.01 -0.01 0.01 -0.08 -0.04 0.02 4 1 -0.07 -0.05 -0.01 0.04 0.04 0.00 0.58 0.61 -0.07 5 1 0.62 -0.24 0.19 -0.12 0.05 -0.03 0.35 -0.16 0.12 6 1 -0.05 -0.18 0.63 0.01 0.04 -0.13 0.00 0.06 -0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.03 0.10 0.00 0.01 -0.03 0.00 0.00 -0.02 15 1 -0.02 0.06 0.05 -0.16 0.52 0.42 -0.02 0.07 0.05 16 1 0.01 0.05 -0.15 0.02 0.03 -0.12 -0.01 -0.07 0.19 17 1 -0.15 0.06 -0.05 -0.61 0.23 -0.19 0.09 -0.03 0.02 43 44 45 A A A Frequencies -- 3138.5950 3147.2901 3179.0124 Red. masses -- 1.1022 1.1074 1.1071 Frc consts -- 6.3969 6.4629 6.5918 IR Inten -- 26.7248 23.6801 18.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.14 0.15 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.05 0.08 -0.04 -0.08 0.04 10 1 0.00 0.00 0.00 0.01 0.02 0.01 0.52 0.63 -0.35 11 1 0.00 0.00 0.01 -0.05 0.03 -0.70 -0.03 -0.01 -0.31 12 1 0.00 0.01 0.00 0.15 -0.64 -0.26 -0.07 0.28 0.14 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 -0.34 -0.25 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.05 0.29 -0.75 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.23 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 385.053165 1013.420660 1231.634210 X 0.999998 0.001538 0.001547 Y -0.001619 0.998565 0.053532 Z -0.001463 -0.053535 0.998565 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22494 0.08547 0.07032 Rotational constants (GHZ): 4.68699 1.78084 1.46532 Zero-point vibrational energy 387556.1 (Joules/Mol) 92.62813 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.32 182.98 205.67 296.10 307.24 (Kelvin) 356.19 429.02 470.45 512.42 685.31 918.16 1087.03 1205.76 1308.33 1362.40 1413.90 1477.66 1621.64 1643.25 1705.42 1721.30 1752.67 1777.66 1939.27 2003.26 2053.86 2082.47 2147.18 2177.03 2184.13 2186.56 2194.95 2202.40 2220.20 2622.69 4390.96 4396.38 4403.72 4422.39 4489.12 4499.92 4513.22 4515.73 4528.24 4573.88 Zero-point correction= 0.147612 (Hartree/Particle) Thermal correction to Energy= 0.156302 Thermal correction to Enthalpy= 0.157246 Thermal correction to Gibbs Free Energy= 0.113801 Sum of electronic and zero-point Energies= -346.869232 Sum of electronic and thermal Energies= -346.860543 Sum of electronic and thermal Enthalpies= -346.859599 Sum of electronic and thermal Free Energies= -346.903044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.081 29.542 91.438 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.666 Vibrational 96.303 23.580 23.993 Vibration 1 0.593 1.985 6.172 Vibration 2 0.611 1.926 2.988 Vibration 3 0.616 1.910 2.764 Vibration 4 0.640 1.832 2.081 Vibration 5 0.644 1.820 2.013 Vibration 6 0.661 1.767 1.748 Vibration 7 0.691 1.677 1.427 Vibration 8 0.711 1.622 1.275 Vibration 9 0.732 1.563 1.139 Vibration 10 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.452301D-52 -52.344572 -120.527831 Total V=0 0.356644D+16 15.552236 35.810346 Vib (Bot) 0.449671D-65 -65.347105 -150.467269 Vib (Bot) 1 0.820322D+01 0.913985 2.104527 Vib (Bot) 2 0.160408D+01 0.205226 0.472550 Vib (Bot) 3 0.142131D+01 0.152690 0.351581 Vib (Bot) 4 0.966705D+00 -0.014706 -0.033862 Vib (Bot) 5 0.928756D+00 -0.032099 -0.073910 Vib (Bot) 6 0.789269D+00 -0.102775 -0.236648 Vib (Bot) 7 0.638431D+00 -0.194886 -0.448742 Vib (Bot) 8 0.572494D+00 -0.242229 -0.557753 Vib (Bot) 9 0.515957D+00 -0.287387 -0.661732 Vib (Bot) 10 0.352238D+00 -0.453164 -1.043450 Vib (V=0) 0.354571D+03 2.549703 5.870908 Vib (V=0) 1 0.871845D+01 0.940439 2.165441 Vib (V=0) 2 0.218020D+01 0.338496 0.779417 Vib (V=0) 3 0.200670D+01 0.302482 0.696489 Vib (V=0) 4 0.158836D+01 0.200948 0.462700 Vib (V=0) 5 0.155479D+01 0.191672 0.441342 Vib (V=0) 6 0.143432D+01 0.156645 0.360688 Vib (V=0) 7 0.131092D+01 0.117577 0.270730 Vib (V=0) 8 0.126010D+01 0.100404 0.231190 Vib (V=0) 9 0.121848D+01 0.085818 0.197603 Vib (V=0) 10 0.111161D+01 0.045954 0.105813 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.248166D+06 5.394743 12.421854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001468 -0.000002881 -0.000009886 2 6 0.000032519 0.000009451 0.000022571 3 6 -0.000022890 -0.000005371 -0.000017433 4 1 0.000003470 0.000001880 0.000001470 5 1 -0.000001794 -0.000000092 0.000000757 6 1 -0.000001515 0.000001595 0.000000122 7 6 -0.000000611 -0.000015835 0.000013848 8 8 -0.000005934 0.000007819 -0.000005474 9 6 0.000012465 -0.000005149 0.000002352 10 1 -0.000001745 0.000001174 -0.000001422 11 1 -0.000000825 -0.000000479 -0.000004605 12 1 -0.000004580 -0.000000842 -0.000001462 13 8 -0.000006005 0.000014682 -0.000010055 14 1 -0.000002377 -0.000003625 0.000004262 15 1 0.000000999 -0.000001761 0.000004231 16 1 -0.000000356 -0.000000206 -0.000000141 17 1 0.000000648 -0.000000360 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032519 RMS 0.000008711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027537 RMS 0.000005124 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 --- 0.00039 0.00216 0.00239 0.00293 0.02286 Eigenvalues --- 0.03602 0.04059 0.04575 0.04700 0.04823 Eigenvalues --- 0.04862 0.05046 0.05260 0.08636 0.08914 Eigenvalues --- 0.12326 0.12648 0.12870 0.13178 0.13366 Eigenvalues --- 0.14776 0.15612 0.17352 0.18377 0.18800 Eigenvalues --- 0.19022 0.21064 0.23751 0.24951 0.28470 Eigenvalues --- 0.30138 0.33287 0.33702 0.33825 0.33974 Eigenvalues --- 0.34207 0.34247 0.34269 0.34703 0.34884 Eigenvalues --- 0.34989 0.35493 0.37798 0.45142 0.87950 Angle between quadratic step and forces= 82.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038471 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89359 0.00001 0.00000 0.00005 0.00005 2.89364 R2 2.06871 0.00000 0.00000 0.00000 0.00000 2.06870 R3 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 R4 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R5 2.91611 -0.00003 0.00000 -0.00012 -0.00012 2.91599 R6 2.87786 0.00000 0.00000 0.00000 0.00000 2.87786 R7 2.07401 0.00001 0.00000 0.00001 0.00001 2.07402 R8 2.06750 0.00000 0.00000 0.00002 0.00002 2.06752 R9 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R10 2.07176 0.00000 0.00000 0.00000 0.00000 2.07175 R11 2.56079 -0.00001 0.00000 -0.00003 -0.00003 2.56076 R12 2.29099 0.00002 0.00000 0.00003 0.00003 2.29102 R13 2.71417 -0.00001 0.00000 -0.00003 -0.00003 2.71415 R14 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.06639 0.00000 0.00000 -0.00001 -0.00001 2.06638 R16 2.06616 0.00000 0.00000 0.00002 0.00002 2.06618 A1 1.94459 0.00000 0.00000 -0.00002 -0.00002 1.94457 A2 1.93194 0.00000 0.00000 -0.00003 -0.00003 1.93192 A3 1.92366 0.00000 0.00000 0.00001 0.00001 1.92367 A4 1.87676 0.00000 0.00000 0.00002 0.00002 1.87679 A5 1.89028 0.00000 0.00000 0.00001 0.00001 1.89029 A6 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A7 1.95595 -0.00001 0.00000 -0.00005 -0.00005 1.95590 A8 1.93227 -0.00001 0.00000 -0.00005 -0.00005 1.93222 A9 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A10 1.90987 0.00001 0.00000 0.00007 0.00007 1.90994 A11 1.88117 0.00000 0.00000 0.00003 0.00003 1.88121 A12 1.86465 0.00000 0.00000 0.00000 0.00000 1.86466 A13 1.94181 0.00000 0.00000 0.00005 0.00005 1.94186 A14 1.92105 0.00000 0.00000 -0.00002 -0.00002 1.92103 A15 1.93248 0.00000 0.00000 0.00001 0.00001 1.93249 A16 1.89104 0.00000 0.00000 -0.00003 -0.00003 1.89101 A17 1.89214 0.00000 0.00000 -0.00003 -0.00003 1.89211 A18 1.88377 0.00000 0.00000 0.00002 0.00002 1.88380 A19 1.93795 0.00000 0.00000 0.00002 0.00002 1.93796 A20 2.19610 0.00000 0.00000 -0.00001 -0.00001 2.19609 A21 2.14889 0.00000 0.00000 -0.00001 -0.00001 2.14889 A22 2.01350 0.00000 0.00000 -0.00001 -0.00001 2.01349 A23 1.84336 0.00000 0.00000 0.00002 0.00002 1.84338 A24 1.93148 0.00000 0.00000 0.00000 0.00000 1.93149 A25 1.93037 0.00000 0.00000 -0.00002 -0.00002 1.93035 A26 1.92975 0.00000 0.00000 0.00005 0.00005 1.92980 A27 1.92971 0.00000 0.00000 -0.00004 -0.00004 1.92967 A28 1.89910 0.00000 0.00000 -0.00001 -0.00001 1.89909 D1 3.10944 0.00000 0.00000 -0.00024 -0.00024 3.10920 D2 -1.03610 0.00000 0.00000 -0.00022 -0.00022 -1.03632 D3 1.01898 0.00000 0.00000 -0.00025 -0.00025 1.01874 D4 -1.08623 0.00000 0.00000 -0.00024 -0.00024 -1.08648 D5 1.05141 0.00000 0.00000 -0.00023 -0.00023 1.05119 D6 3.10649 0.00000 0.00000 -0.00025 -0.00025 3.10624 D7 1.01045 0.00000 0.00000 -0.00024 -0.00024 1.01021 D8 -3.13509 0.00000 0.00000 -0.00022 -0.00022 -3.13531 D9 -1.08001 0.00000 0.00000 -0.00025 -0.00025 -1.08026 D10 -3.12229 0.00000 0.00000 -0.00007 -0.00007 -3.12236 D11 -1.02589 0.00000 0.00000 -0.00009 -0.00009 -1.02598 D12 1.05547 0.00000 0.00000 -0.00007 -0.00007 1.05540 D13 1.01057 0.00000 0.00000 -0.00002 -0.00002 1.01055 D14 3.10697 0.00000 0.00000 -0.00004 -0.00004 3.10693 D15 -1.09485 0.00000 0.00000 -0.00002 -0.00002 -1.09487 D16 -1.01101 0.00000 0.00000 -0.00007 -0.00007 -1.01108 D17 1.08539 0.00000 0.00000 -0.00010 -0.00010 1.08529 D18 -3.11643 0.00000 0.00000 -0.00008 -0.00008 -3.11651 D19 2.83015 0.00000 0.00000 -0.00080 -0.00080 2.82935 D20 -0.33464 0.00000 0.00000 -0.00083 -0.00083 -0.33547 D21 -1.28875 0.00000 0.00000 -0.00085 -0.00085 -1.28960 D22 1.82965 0.00000 0.00000 -0.00088 -0.00088 1.82877 D23 0.74333 0.00000 0.00000 -0.00078 -0.00078 0.74255 D24 -2.42146 0.00000 0.00000 -0.00080 -0.00080 -2.42227 D25 3.10495 0.00000 0.00000 -0.00008 -0.00008 3.10487 D26 -0.01418 0.00000 0.00000 -0.00006 -0.00006 -0.01424 D27 -3.14144 0.00000 0.00000 0.00054 0.00054 -3.14090 D28 -1.05249 0.00000 0.00000 0.00061 0.00061 -1.05188 D29 1.05343 0.00000 0.00000 0.00059 0.00059 1.05402 Item Value Threshold Converged? 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05,-0.11057535,0.25894282,0.03273881,-0.06239907,-0.06942984,0.0146684 5,-0.03068745,-0.01058598,0.00135097,-0.00056936,0.00175635,0.00022870 ,0.00041574,0.00023122,-0.00086306,0.00052709,-0.00001154,-0.00018004, 0.00005600,-0.00004344,-0.00240066,0.00283501,-0.00602605,0.00132511,- 0.00236598,-0.00144608,0.00006706,0.00043723,-0.00030353,0.00011318,-0 .00018455,-0.00010971,0.00000133,-0.00006027,-0.00000732,0.00006146,-0 .00009461,-0.00003699,0.00028742,-0.00018578,0.00115189,0.00029576,0.0 0052691,0.00126278,-0.00327295,0.00932646,0.00254393,-0.00858924,0.012 19174,0.00456838,-0.03583230,0.07023089,0.07648594\\0.00000147,0.00000 288,0.00000989,-0.00003252,-0.00000945,-0.00002257,0.00002289,0.000005 37,0.00001743,-0.00000347,-0.00000188,-0.00000147,0.00000179,0.0000000 9,-0.00000076,0.00000152,-0.00000159,-0.00000012,0.00000061,0.00001584 ,-0.00001385,0.00000593,-0.00000782,0.00000547,-0.00001246,0.00000515, -0.00000235,0.00000175,-0.00000117,0.00000142,0.00000083,0.00000048,0. 00000461,0.00000458,0.00000084,0.00000146,0.00000601,-0.00001468,0.000 01006,0.00000238,0.00000363,-0.00000426,-0.00000100,0.00000176,-0.0000 0423,0.00000036,0.00000021,0.00000014,-0.00000065,0.00000036,-0.000000 87\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 4 minutes 26.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 19:00:57 2019.