Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324162/Gau-3782.inp" -scrdir="/scratch/webmo-13362/324162/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-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; ---------------- 1-Methoxypropane ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5 B2 1.5 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 60. D9 -60. D10 180. D11 -60. D12 60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,10) 1.09 estimate D2E/DX2 ! ! R12 R(5,6) 1.09 estimate D2E/DX2 ! ! R13 R(5,7) 1.09 estimate D2E/DX2 ! ! R14 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A13 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A18 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D7 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D8 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D9 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D10 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D11 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D12 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D13 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D14 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D15 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D20 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D21 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D23 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D24 D(10,4,5,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.414214 0.000000 2.000000 4 6 0 1.414214 0.000000 3.540000 5 6 0 2.866139 0.000000 4.053333 6 1 0 2.866139 0.000000 5.143333 7 1 0 3.379970 -0.889981 3.690000 8 1 0 3.379970 0.889981 3.690000 9 1 0 0.900383 0.889981 3.903333 10 1 0 0.900383 -0.889981 3.903333 11 1 0 1.928045 -0.889981 1.636667 12 1 0 1.928044 0.889981 1.636667 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.449490 1.500000 0.000000 4 C 3.812034 2.482257 1.540000 0.000000 5 C 4.964299 3.838524 2.514809 1.540000 0.000000 6 H 5.888008 4.635583 3.462461 2.163046 1.090000 7 H 5.082555 4.124605 2.740870 2.163046 1.090000 8 H 5.082555 4.124605 2.740870 2.163046 1.090000 9 H 4.103507 2.716389 2.163046 1.090000 2.163046 10 H 4.103507 2.716389 2.163046 1.090000 2.163046 11 H 2.681063 2.127933 1.090000 2.163046 2.740870 12 H 2.681063 2.127933 1.090000 2.163046 2.740870 13 H 1.090000 2.127933 3.398250 4.604212 5.888008 14 H 1.090000 2.127933 2.681063 4.103507 5.082555 15 H 1.090000 2.127933 2.681063 4.103507 5.082555 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 3.737486 2.514809 3.080996 3.059760 2.488748 12 H 3.737486 3.080996 2.514809 2.488748 3.059760 13 H 6.744262 6.053825 6.053825 4.765907 4.765907 14 H 6.053825 5.273759 4.964299 4.284141 4.639195 15 H 6.053825 4.964299 5.273759 4.639195 4.284141 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.678079 3.678079 0.000000 14 H 3.027915 2.449490 1.779963 0.000000 15 H 2.449490 3.027915 1.779963 1.779963 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304346 -2.469708 0.000000 2 8 0 0.561679 -1.244963 0.000000 3 6 0 -0.304346 -0.020218 0.000000 4 6 0 0.584773 1.237187 0.000000 5 6 0 -0.304346 2.494591 0.000000 6 1 0 0.324966 3.384573 0.000000 7 1 0 -0.933658 2.494591 -0.889981 8 1 0 -0.933658 2.494591 0.889981 9 1 0 1.214085 1.237187 0.889981 10 1 0 1.214085 1.237187 -0.889981 11 1 0 -0.933658 -0.020218 -0.889981 12 1 0 -0.933658 -0.020218 0.889981 13 1 0 0.324966 -3.359689 0.000000 14 1 0 -0.933658 -2.469708 0.889981 15 1 0 -0.933658 -2.469708 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5532035 2.0363250 1.9241603 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.6015706190 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 6.36D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15820399. 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) = -233.648590181 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0103 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13700 -10.22469 -10.22241 -10.17927 -10.17585 Alpha occ. eigenvalues -- -0.97759 -0.77804 -0.69127 -0.64427 -0.58517 Alpha occ. eigenvalues -- -0.47734 -0.45512 -0.43569 -0.43221 -0.40732 Alpha occ. eigenvalues -- -0.38965 -0.35242 -0.33901 -0.33495 -0.30755 Alpha occ. eigenvalues -- -0.24528 Alpha virt. eigenvalues -- 0.08822 0.09213 0.12518 0.14042 0.15654 Alpha virt. eigenvalues -- 0.16699 0.17497 0.17584 0.18073 0.19758 Alpha virt. eigenvalues -- 0.21308 0.21330 0.23983 0.26363 0.50897 Alpha virt. eigenvalues -- 0.51593 0.52291 0.55209 0.55421 0.57194 Alpha virt. eigenvalues -- 0.60753 0.64440 0.66980 0.68767 0.77411 Alpha virt. eigenvalues -- 0.78293 0.84040 0.85504 0.86267 0.88317 Alpha virt. eigenvalues -- 0.90034 0.92572 0.93136 0.96185 0.96362 Alpha virt. eigenvalues -- 0.97199 0.98621 1.07145 1.13715 1.18448 Alpha virt. eigenvalues -- 1.33697 1.39814 1.42622 1.44694 1.49260 Alpha virt. eigenvalues -- 1.50993 1.58693 1.74074 1.84398 1.85860 Alpha virt. eigenvalues -- 1.90425 1.95072 1.98244 2.00361 2.00562 Alpha virt. eigenvalues -- 2.05071 2.11325 2.20836 2.21635 2.22363 Alpha virt. eigenvalues -- 2.31244 2.31993 2.36672 2.44007 2.48140 Alpha virt. eigenvalues -- 2.54995 2.66433 2.76113 2.93933 3.86180 Alpha virt. eigenvalues -- 4.16204 4.24884 4.31244 4.48371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899510 0.234152 -0.028491 0.004151 -0.000181 0.000002 2 O 0.234152 8.227887 0.227506 -0.033749 0.002220 -0.000042 3 C -0.028491 0.227506 4.844421 0.390364 -0.043446 0.004136 4 C 0.004151 -0.033749 0.390364 4.991681 0.348060 -0.028236 5 C -0.000181 0.002220 -0.043446 0.348060 5.084417 0.376470 6 H 0.000002 -0.000042 0.004136 -0.028236 0.376470 0.560317 7 H -0.000002 -0.000009 -0.005320 -0.036386 0.378315 -0.028890 8 H -0.000002 -0.000009 -0.005320 -0.036386 0.378315 -0.028890 9 H -0.000037 0.002455 -0.034681 0.375254 -0.035916 -0.002877 10 H -0.000037 0.002455 -0.034681 0.375254 -0.035916 -0.002877 11 H -0.006277 -0.036065 0.353339 -0.040634 -0.000776 -0.000114 12 H -0.006277 -0.036065 0.353339 -0.040634 -0.000776 -0.000114 13 H 0.381537 -0.024902 0.004503 -0.000165 0.000001 0.000000 14 H 0.361394 -0.033874 -0.008250 0.000003 0.000011 0.000000 15 H 0.361394 -0.033874 -0.008250 0.000003 0.000011 0.000000 7 8 9 10 11 12 1 C -0.000002 -0.000002 -0.000037 -0.000037 -0.006277 -0.006277 2 O -0.000009 -0.000009 0.002455 0.002455 -0.036065 -0.036065 3 C -0.005320 -0.005320 -0.034681 -0.034681 0.353339 0.353339 4 C -0.036386 -0.036386 0.375254 0.375254 -0.040634 -0.040634 5 C 0.378315 0.378315 -0.035916 -0.035916 -0.000776 -0.000776 6 H -0.028890 -0.028890 -0.002877 -0.002877 -0.000114 -0.000114 7 H 0.573003 -0.031720 0.005307 -0.004605 0.005864 -0.000601 8 H -0.031720 0.573003 -0.004605 0.005307 -0.000601 0.005864 9 H 0.005307 -0.004605 0.582031 -0.035129 0.006358 -0.007616 10 H -0.004605 0.005307 -0.035129 0.582031 -0.007616 0.006358 11 H 0.005864 -0.000601 0.006358 -0.007616 0.651391 -0.058303 12 H -0.000601 0.005864 -0.007616 0.006358 -0.058303 0.651391 13 H 0.000000 0.000000 0.000003 0.000003 -0.000084 -0.000084 14 H 0.000000 0.000000 -0.000044 0.000032 -0.002154 0.011565 15 H 0.000000 0.000000 0.000032 -0.000044 0.011565 -0.002154 13 14 15 1 C 0.381537 0.361394 0.361394 2 O -0.024902 -0.033874 -0.033874 3 C 0.004503 -0.008250 -0.008250 4 C -0.000165 0.000003 0.000003 5 C 0.000001 0.000011 0.000011 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000003 -0.000044 0.000032 10 H 0.000003 0.000032 -0.000044 11 H -0.000084 -0.002154 0.011565 12 H -0.000084 0.011565 -0.002154 13 H 0.546737 -0.034242 -0.034242 14 H -0.034242 0.614333 -0.047877 15 H -0.034242 -0.047877 0.614333 Mulliken charges: 1 1 C -0.200838 2 O -0.498088 3 C -0.009169 4 C -0.268581 5 C -0.450811 6 H 0.151115 7 H 0.145044 8 H 0.145044 9 H 0.149464 10 H 0.149464 11 H 0.124108 12 H 0.124108 13 H 0.160934 14 H 0.139102 15 H 0.139102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238301 2 O -0.498088 3 C 0.239046 4 C 0.030347 5 C -0.009607 Electronic spatial extent (au): = 667.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4291 Y= 0.1312 Z= 0.0000 Tot= 1.4351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9785 YY= -29.6976 ZZ= -32.6316 XY= 2.3868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8759 YY= 2.4050 ZZ= -0.5290 XY= 2.3868 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8286 YYY= -19.7427 ZZZ= 0.0000 XYY= 0.9230 XXY= -0.7002 XXZ= 0.0000 XZZ= -0.1253 YZZ= -1.0838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.2881 YYYY= -691.7956 ZZZZ= -59.3889 XXXY= -5.0233 XXXZ= 0.0000 YYYX= -0.4775 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -139.3712 XXZZ= -24.7592 YYZZ= -132.5544 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2115 N-N= 1.846015706190D+02 E-N=-9.124162164787D+02 KE= 2.312685135380D+02 Symmetry A' KE= 2.186292234707D+02 Symmetry A" KE= 1.263929006728D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004612990 0.000000000 0.042040151 2 8 0.031297753 0.000000000 -0.026747736 3 6 -0.042608522 0.000000000 0.003270910 4 6 0.008486634 0.000000000 -0.013617671 5 6 -0.013537814 0.000000000 -0.002649901 6 1 0.003922426 0.000000000 0.002896836 7 1 0.005442260 -0.001929954 0.000933744 8 1 0.005442260 0.001929954 0.000933744 9 1 -0.004881660 0.001063396 0.001072866 10 1 -0.004881660 -0.001063396 0.001072866 11 1 0.002706122 -0.004253596 -0.004643180 12 1 0.002706122 0.004253596 -0.004643180 13 1 -0.002979115 0.000000000 0.005793084 14 1 0.002136101 0.003931108 -0.002856268 15 1 0.002136102 -0.003931108 -0.002856268 ------------------------------------------------------------------- Cartesian Forces: Max 0.042608522 RMS 0.011637826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042121466 RMS 0.008050344 Search for a local minimum. Step number 1 out of a maximum of 73 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 0.00369 0.00369 0.03840 Eigenvalues --- 0.04896 0.05007 0.05720 0.05720 0.05774 Eigenvalues --- 0.07655 0.09988 0.09988 0.10955 0.11701 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.22065 0.25000 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 RFO step: Lambda=-1.34966640D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06117234 RMS(Int)= 0.00120938 Iteration 2 RMS(Cart)= 0.00127361 RMS(Int)= 0.00020259 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00020258 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04212 0.00000 -0.12489 -0.12489 2.70970 R2 2.05980 0.00088 0.00000 0.00243 0.00243 2.06223 R3 2.05980 0.00517 0.00000 0.01429 0.01429 2.07409 R4 2.05980 0.00517 0.00000 0.01429 0.01429 2.07409 R5 2.83459 -0.04020 0.00000 -0.11919 -0.11919 2.71540 R6 2.91018 -0.00936 0.00000 -0.03133 -0.03133 2.87885 R7 2.05980 0.00630 0.00000 0.01741 0.01741 2.07721 R8 2.05980 0.00630 0.00000 0.01741 0.01741 2.07721 R9 2.91018 0.00190 0.00000 0.00637 0.00637 2.91655 R10 2.05980 0.00353 0.00000 0.00975 0.00975 2.06955 R11 2.05980 0.00353 0.00000 0.00975 0.00975 2.06955 R12 2.05980 0.00290 0.00000 0.00801 0.00801 2.06781 R13 2.05980 0.00383 0.00000 0.01059 0.01059 2.07039 R14 2.05980 0.00383 0.00000 0.01059 0.01059 2.07039 A1 1.91063 -0.01115 0.00000 -0.06841 -0.06844 1.84219 A2 1.91063 0.00349 0.00000 0.02218 0.02190 1.93254 A3 1.91063 0.00349 0.00000 0.02218 0.02190 1.93254 A4 1.91063 0.00214 0.00000 0.00822 0.00820 1.91883 A5 1.91063 0.00214 0.00000 0.00822 0.00820 1.91883 A6 1.91063 -0.00011 0.00000 0.00760 0.00710 1.91773 A7 1.91063 -0.00083 0.00000 -0.00314 -0.00314 1.90749 A8 1.91063 -0.00548 0.00000 -0.02359 -0.02345 1.88718 A9 1.91063 0.00035 0.00000 -0.00578 -0.00561 1.90502 A10 1.91063 0.00035 0.00000 -0.00578 -0.00561 1.90502 A11 1.91063 0.00352 0.00000 0.02291 0.02272 1.93335 A12 1.91063 0.00352 0.00000 0.02291 0.02272 1.93335 A13 1.91063 -0.00227 0.00000 -0.01066 -0.01108 1.89955 A14 1.91063 0.00491 0.00000 0.02871 0.02854 1.93917 A15 1.91063 -0.00208 0.00000 -0.01211 -0.01254 1.89809 A16 1.91063 -0.00208 0.00000 -0.01211 -0.01254 1.89809 A17 1.91063 0.00009 0.00000 0.01203 0.01210 1.92274 A18 1.91063 0.00009 0.00000 0.01203 0.01210 1.92274 A19 1.91063 -0.00094 0.00000 -0.02856 -0.02883 1.88180 A20 1.91063 0.00375 0.00000 0.02083 0.02056 1.93119 A21 1.91063 0.00470 0.00000 0.02745 0.02709 1.93773 A22 1.91063 0.00470 0.00000 0.02745 0.02709 1.93773 A23 1.91063 -0.00433 0.00000 -0.02574 -0.02600 1.88463 A24 1.91063 -0.00433 0.00000 -0.02574 -0.02600 1.88463 A25 1.91063 -0.00447 0.00000 -0.02426 -0.02469 1.88595 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00207 0.00000 -0.01824 -0.01861 -1.06581 D3 1.04720 0.00207 0.00000 0.01824 0.01861 1.06581 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00117 0.00000 0.01007 0.01011 -1.03708 D6 1.04720 -0.00117 0.00000 -0.01007 -0.01011 1.03708 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00185 0.00000 0.02491 0.02474 -1.02245 D9 1.04720 -0.00185 0.00000 -0.02491 -0.02474 1.02245 D10 1.04720 0.00077 0.00000 0.00750 0.00766 1.05486 D11 3.14159 0.00262 0.00000 0.03241 0.03241 -3.10919 D12 -1.04720 -0.00108 0.00000 -0.01741 -0.01708 -1.06428 D13 -1.04720 -0.00077 0.00000 -0.00750 -0.00766 -1.05486 D14 1.04720 0.00108 0.00000 0.01741 0.01708 1.06428 D15 -3.14159 -0.00262 0.00000 -0.03241 -0.03241 3.10919 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 -0.00014 0.00000 -0.00196 -0.00200 -1.04920 D18 1.04720 0.00014 0.00000 0.00196 0.00200 1.04920 D19 1.04720 -0.00052 0.00000 -0.01012 -0.01025 1.03695 D20 -3.14159 -0.00066 0.00000 -0.01208 -0.01225 3.12934 D21 -1.04720 -0.00038 0.00000 -0.00816 -0.00825 -1.05545 D22 -1.04720 0.00052 0.00000 0.01012 0.01025 -1.03695 D23 1.04720 0.00038 0.00000 0.00816 0.00825 1.05545 D24 3.14159 0.00066 0.00000 0.01208 0.01225 -3.12934 Item Value Threshold Converged? Maximum Force 0.042121 0.000450 NO RMS Force 0.008050 0.000300 NO Maximum Displacement 0.294548 0.001800 NO RMS Displacement 0.061452 0.001200 NO Predicted change in Energy=-7.098273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034136 0.000000 0.070662 2 8 0 0.053768 0.000000 1.504439 3 6 0 1.416385 0.000000 1.960547 4 6 0 1.406296 0.000000 3.483933 5 6 0 2.842413 0.000000 4.049229 6 1 0 2.826430 0.000000 5.143351 7 1 0 3.394789 -0.886682 3.719039 8 1 0 3.394789 0.886683 3.719039 9 1 0 0.863402 0.884988 3.832418 10 1 0 0.863402 -0.884988 3.832418 11 1 0 1.925999 -0.893975 1.574059 12 1 0 1.925999 0.893975 1.574059 13 1 0 -1.021112 0.000000 -0.207465 14 1 0 0.525404 0.898401 -0.324530 15 1 0 0.525404 -0.898401 -0.324530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433911 0.000000 3 C 2.341426 1.436927 0.000000 4 C 3.678756 2.397442 1.523420 0.000000 5 C 4.869847 3.775248 2.529061 1.543370 0.000000 6 H 5.790430 4.574859 3.481159 2.184135 1.094239 7 H 5.038933 4.105250 2.791520 2.189882 1.095605 8 H 5.038933 4.105250 2.791520 2.189882 1.095605 9 H 3.952429 2.618816 2.143104 1.095161 2.178690 10 H 3.952429 2.618816 2.143104 1.095161 2.178690 11 H 2.576536 2.075882 1.099214 2.171843 2.786660 12 H 2.576536 2.075882 1.099214 2.171843 2.786660 13 H 1.091285 2.021381 3.262157 4.418001 5.748588 14 H 1.097563 2.091577 2.612001 4.010921 5.030449 15 H 1.097563 2.091577 2.612001 4.010921 5.030449 6 7 8 9 10 6 H 0.000000 7 H 1.771412 0.000000 8 H 1.771412 1.773365 0.000000 9 H 2.520957 3.091858 2.533924 0.000000 10 H 2.520957 2.533924 3.091858 1.769975 0.000000 11 H 3.788115 2.599680 3.151036 3.064965 2.495872 12 H 3.788115 3.151036 2.599680 2.495872 3.064965 13 H 6.590509 5.975267 5.975267 4.544806 4.544806 14 H 5.999964 5.269758 4.958221 4.170689 4.535961 15 H 5.999964 4.958221 5.269758 4.535961 4.170689 11 12 13 14 15 11 H 0.000000 12 H 1.787951 0.000000 13 H 3.557876 3.557876 0.000000 14 H 2.962924 2.359306 1.792356 0.000000 15 H 2.359306 2.962924 1.792356 1.796802 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314148 -0.680539 0.000000 2 8 0 1.285316 0.318264 0.000000 3 6 0 0.000000 -0.324171 0.000000 4 6 0 -1.071274 0.758964 0.000000 5 6 0 -2.485797 0.141619 0.000000 6 1 0 -3.249033 0.925730 0.000000 7 1 0 -2.642209 -0.482624 -0.886682 8 1 0 -2.642209 -0.482624 0.886682 9 1 0 -0.934510 1.389417 0.884988 10 1 0 -0.934510 1.389417 -0.884988 11 1 0 -0.086355 -0.957908 -0.893975 12 1 0 -0.086355 -0.957908 0.893975 13 1 0 3.256372 -0.129979 0.000000 14 1 0 2.246912 -1.307436 0.898401 15 1 0 2.246912 -1.307436 -0.898401 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2135513 2.1196016 2.0060128 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7716948257 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.99D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/324162/Gau-3783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.764835 0.000000 0.000000 -0.644226 Ang= -80.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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") 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 symmetry-blocked form, NReq=15820399. 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) = -233.656580400 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007434861 0.000000000 0.017997888 2 8 0.014329424 0.000000000 -0.011793542 3 6 -0.018850525 0.000000000 0.004485899 4 6 0.010612722 0.000000000 -0.001354764 5 6 -0.006963157 0.000000000 -0.000279902 6 1 0.000939309 0.000000000 0.000593725 7 1 0.000780414 -0.000267867 0.000135412 8 1 0.000780414 0.000267867 0.000135412 9 1 -0.001170927 -0.000160091 0.000473993 10 1 -0.001170927 0.000160091 0.000473993 11 1 0.003429140 -0.000639205 -0.000778536 12 1 0.003429140 0.000639206 -0.000778536 13 1 -0.000312648 0.000000000 -0.003633969 14 1 0.000801241 0.000526229 -0.002838536 15 1 0.000801241 -0.000526229 -0.002838536 ------------------------------------------------------------------- Cartesian Forces: Max 0.018850525 RMS 0.005425854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013926265 RMS 0.002656809 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.99D-03 DEPred=-7.10D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8157D-01 Trust test= 1.13D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.03619 Eigenvalues --- 0.04723 0.05096 0.05433 0.05479 0.05645 Eigenvalues --- 0.07967 0.09880 0.10349 0.11012 0.11950 Eigenvalues --- 0.13507 0.14909 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17110 0.20336 0.22144 0.22833 Eigenvalues --- 0.28254 0.28624 0.32304 0.33996 0.34715 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35535 RFO step: Lambda=-2.25115396D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.14002. Iteration 1 RMS(Cart)= 0.03600636 RMS(Int)= 0.00075472 Iteration 2 RMS(Cart)= 0.00120172 RMS(Int)= 0.00010699 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00010699 ClnCor: largest displacement from symmetrization is 9.79D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70970 -0.00860 -0.01749 -0.03116 -0.04865 2.66105 R2 2.06223 0.00123 0.00034 0.00401 0.00435 2.06658 R3 2.07409 0.00181 0.00200 0.00604 0.00805 2.08214 R4 2.07409 0.00181 0.00200 0.00604 0.00805 2.08214 R5 2.71540 -0.00678 -0.01669 -0.02478 -0.04147 2.67393 R6 2.87885 0.00016 -0.00439 0.00044 -0.00395 2.87490 R7 2.07721 0.00238 0.00244 0.00793 0.01037 2.08758 R8 2.07721 0.00238 0.00244 0.00793 0.01037 2.08758 R9 2.91655 -0.00394 0.00089 -0.01558 -0.01469 2.90186 R10 2.06955 0.00060 0.00137 0.00206 0.00343 2.07298 R11 2.06955 0.00060 0.00137 0.00206 0.00343 2.07298 R12 2.06781 0.00058 0.00112 0.00198 0.00310 2.07091 R13 2.07039 0.00057 0.00148 0.00196 0.00344 2.07384 R14 2.07039 0.00057 0.00148 0.00196 0.00344 2.07384 A1 1.84219 0.00454 -0.00958 0.03502 0.02519 1.86738 A2 1.93254 0.00200 0.00307 0.01254 0.01540 1.94793 A3 1.93254 0.00200 0.00307 0.01254 0.01540 1.94793 A4 1.91883 -0.00259 0.00115 -0.01603 -0.01512 1.90371 A5 1.91883 -0.00259 0.00115 -0.01603 -0.01512 1.90371 A6 1.91773 -0.00315 0.00099 -0.02617 -0.02535 1.89239 A7 1.90749 0.01393 -0.00044 0.06283 0.06239 1.96989 A8 1.88718 0.00153 -0.00328 0.01521 0.01188 1.89906 A9 1.90502 0.00057 -0.00079 0.01583 0.01506 1.92008 A10 1.90502 0.00057 -0.00079 0.01583 0.01506 1.92008 A11 1.93335 -0.00075 0.00318 -0.00893 -0.00597 1.92738 A12 1.93335 -0.00075 0.00318 -0.00893 -0.00597 1.92738 A13 1.89955 -0.00113 -0.00155 -0.02781 -0.02962 1.86993 A14 1.93917 0.00389 0.00400 0.02377 0.02764 1.96682 A15 1.89809 -0.00118 -0.00176 -0.00443 -0.00638 1.89170 A16 1.89809 -0.00118 -0.00176 -0.00443 -0.00638 1.89170 A17 1.92274 -0.00082 0.00169 -0.00175 -0.00008 1.92266 A18 1.92274 -0.00082 0.00169 -0.00175 -0.00008 1.92266 A19 1.88180 0.00000 -0.00404 -0.01256 -0.01671 1.86510 A20 1.93119 0.00110 0.00288 0.00804 0.01084 1.94203 A21 1.93773 0.00051 0.00379 0.00295 0.00667 1.94439 A22 1.93773 0.00051 0.00379 0.00295 0.00667 1.94439 A23 1.88463 -0.00081 -0.00364 -0.00477 -0.00848 1.87615 A24 1.88463 -0.00081 -0.00364 -0.00477 -0.00848 1.87615 A25 1.88595 -0.00063 -0.00346 -0.00510 -0.00863 1.87732 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06581 0.00063 -0.00261 0.00803 0.00549 -1.06032 D3 1.06581 -0.00063 0.00261 -0.00803 -0.00549 1.06032 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03708 0.00035 0.00142 0.00754 0.00906 -1.02803 D6 1.03708 -0.00035 -0.00142 -0.00754 -0.00906 1.02803 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02245 0.00066 0.00346 0.00996 0.01337 -1.00909 D9 1.02245 -0.00066 -0.00346 -0.00996 -0.01337 1.00909 D10 1.05486 -0.00121 0.00107 -0.02352 -0.02235 1.03251 D11 -3.10919 -0.00056 0.00454 -0.01356 -0.00899 -3.11817 D12 -1.06428 -0.00187 -0.00239 -0.03347 -0.03572 -1.09999 D13 -1.05486 0.00121 -0.00107 0.02352 0.02235 -1.03251 D14 1.06428 0.00187 0.00239 0.03347 0.03572 1.09999 D15 3.10919 0.00056 -0.00454 0.01356 0.00899 3.11817 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04920 0.00005 -0.00028 0.00125 0.00097 -1.04823 D18 1.04920 -0.00005 0.00028 -0.00125 -0.00097 1.04823 D19 1.03695 -0.00051 -0.00144 -0.00883 -0.01032 1.02663 D20 3.12934 -0.00046 -0.00172 -0.00758 -0.00935 3.11999 D21 -1.05545 -0.00056 -0.00116 -0.01008 -0.01129 -1.06674 D22 -1.03695 0.00051 0.00144 0.00883 0.01032 -1.02663 D23 1.05545 0.00056 0.00116 0.01008 0.01129 1.06674 D24 -3.12934 0.00046 0.00172 0.00758 0.00935 -3.11999 Item Value Threshold Converged? Maximum Force 0.013926 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.083324 0.001800 NO RMS Displacement 0.035702 0.001200 NO Predicted change in Energy=-1.332927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007680 0.000000 0.077856 2 8 0 0.097429 0.000000 1.483160 3 6 0 1.433606 0.000000 1.948783 4 6 0 1.422875 0.000000 3.470075 5 6 0 2.835409 0.000000 4.072413 6 1 0 2.800518 0.000000 5.167735 7 1 0 3.403863 -0.885367 3.760434 8 1 0 3.403863 0.885367 3.760434 9 1 0 0.865992 0.881026 3.812172 10 1 0 0.865992 -0.881026 3.812172 11 1 0 1.967029 -0.888819 1.566912 12 1 0 1.967029 0.888819 1.566912 13 1 0 -1.056405 0.000000 -0.174446 14 1 0 0.481310 0.893792 -0.358973 15 1 0 0.481310 -0.893792 -0.358973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408167 0.000000 3 C 2.352367 1.414982 0.000000 4 C 3.675585 2.388438 1.521330 0.000000 5 C 4.894132 3.768390 2.544574 1.535598 0.000000 6 H 5.805756 4.569768 3.497156 2.186309 1.095878 7 H 5.087171 4.111248 2.819196 2.189177 1.097427 8 H 5.087171 4.111248 2.819196 2.189177 1.097427 9 H 3.931669 2.605992 2.137899 1.096976 2.173139 10 H 3.931669 2.605992 2.137899 1.096976 2.173139 11 H 2.616550 2.071815 1.104701 2.169823 2.796716 12 H 2.616550 2.071815 1.104701 2.169823 2.796716 13 H 1.093587 2.019651 3.272347 4.407874 5.760384 14 H 1.101821 2.083190 2.651691 4.043144 5.096844 15 H 1.101821 2.083190 2.651691 4.043144 5.096844 6 7 8 9 10 6 H 0.000000 7 H 1.768727 0.000000 8 H 1.768727 1.770735 0.000000 9 H 2.521140 3.092508 2.538401 0.000000 10 H 2.521140 2.538401 3.092508 1.762051 0.000000 11 H 3.801399 2.622221 3.166033 3.063629 2.500707 12 H 3.801399 3.166033 2.622221 2.500707 3.063629 13 H 6.588987 6.013413 6.013413 4.512753 4.512753 14 H 6.059875 5.355019 5.050831 4.188865 4.549330 15 H 6.059875 5.050831 5.355019 4.549330 4.188865 11 12 13 14 15 11 H 0.000000 12 H 1.777637 0.000000 13 H 3.600483 3.600483 0.000000 14 H 3.015641 2.432368 1.788150 0.000000 15 H 2.432368 3.015641 1.788150 1.787584 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332289 -0.644073 0.000000 2 8 0 1.271952 0.282543 0.000000 3 6 0 0.000000 -0.337387 0.000000 4 6 0 -1.071828 0.742256 0.000000 5 6 0 -2.494589 0.164491 0.000000 6 1 0 -3.247157 0.961103 0.000000 7 1 0 -2.673813 -0.458686 -0.885367 8 1 0 -2.673813 -0.458686 0.885367 9 1 0 -0.922127 1.378447 0.881026 10 1 0 -0.922127 1.378447 -0.881026 11 1 0 -0.104949 -0.984960 -0.888819 12 1 0 -0.104949 -0.984960 0.888819 13 1 0 3.261146 -0.066875 0.000000 14 1 0 2.308470 -1.287950 0.893792 15 1 0 2.308470 -1.287950 -0.893792 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1121172 2.1030005 1.9995446 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2001591508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.94D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/324162/Gau-3783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000515 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") 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 symmetry-blocked form, NReq=15820399. 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) = -233.657875633 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681197 0.000000000 0.000890560 2 8 -0.000848688 0.000000000 0.001752497 3 6 -0.000166862 0.000000000 -0.001020958 4 6 0.001887648 0.000000000 0.001952853 5 6 -0.000735998 0.000000000 -0.000798286 6 1 -0.000552965 0.000000000 -0.000512509 7 1 -0.000222821 0.000215422 -0.000030415 8 1 -0.000222821 -0.000215422 -0.000030415 9 1 -0.000248543 -0.000243509 0.000214311 10 1 -0.000248543 0.000243509 0.000214311 11 1 0.000757786 0.000032046 -0.000041878 12 1 0.000757786 -0.000032046 -0.000041878 13 1 0.000253376 0.000000000 -0.000718530 14 1 0.000135922 0.000144676 -0.000914832 15 1 0.000135922 -0.000144676 -0.000914832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952853 RMS 0.000654187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136616 RMS 0.000520881 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-03 DEPred=-1.33D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1211D-01 Trust test= 9.72D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.03438 Eigenvalues --- 0.04687 0.04955 0.05360 0.05380 0.05574 Eigenvalues --- 0.08275 0.09715 0.10115 0.11022 0.12168 Eigenvalues --- 0.13582 0.14575 0.16000 0.16000 0.16000 Eigenvalues --- 0.16120 0.16859 0.21591 0.22209 0.23813 Eigenvalues --- 0.28306 0.28597 0.32431 0.34077 0.34711 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34865 0.36055 RFO step: Lambda=-7.22929435D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.01115. Iteration 1 RMS(Cart)= 0.00356961 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66105 0.00167 -0.00054 0.00380 0.00326 2.66431 R2 2.06658 -0.00008 0.00005 -0.00026 -0.00021 2.06637 R3 2.08214 0.00054 0.00009 0.00163 0.00172 2.08386 R4 2.08214 0.00054 0.00009 0.00163 0.00172 2.08386 R5 2.67393 0.00091 -0.00046 0.00148 0.00102 2.67495 R6 2.87490 0.00102 -0.00004 0.00306 0.00301 2.87791 R7 2.08758 0.00035 0.00012 0.00112 0.00124 2.08882 R8 2.08758 0.00035 0.00012 0.00112 0.00124 2.08882 R9 2.90186 -0.00214 -0.00016 -0.00704 -0.00721 2.89465 R10 2.07298 0.00000 0.00004 0.00010 0.00014 2.07312 R11 2.07298 0.00000 0.00004 0.00010 0.00014 2.07312 R12 2.07091 -0.00049 0.00003 -0.00132 -0.00128 2.06963 R13 2.07384 -0.00028 0.00004 -0.00068 -0.00064 2.07320 R14 2.07384 -0.00028 0.00004 -0.00068 -0.00064 2.07320 A1 1.86738 0.00083 0.00028 0.00369 0.00395 1.87133 A2 1.94793 0.00074 0.00017 0.00462 0.00478 1.95271 A3 1.94793 0.00074 0.00017 0.00462 0.00478 1.95271 A4 1.90371 -0.00072 -0.00017 -0.00388 -0.00407 1.89964 A5 1.90371 -0.00072 -0.00017 -0.00388 -0.00407 1.89964 A6 1.89239 -0.00092 -0.00028 -0.00541 -0.00571 1.88668 A7 1.96989 -0.00004 0.00070 -0.00121 -0.00051 1.96937 A8 1.89906 -0.00052 0.00013 -0.00178 -0.00164 1.89741 A9 1.92008 0.00047 0.00017 0.00419 0.00436 1.92443 A10 1.92008 0.00047 0.00017 0.00419 0.00436 1.92443 A11 1.92738 -0.00003 -0.00007 -0.00086 -0.00093 1.92645 A12 1.92738 -0.00003 -0.00007 -0.00086 -0.00093 1.92645 A13 1.86993 -0.00034 -0.00033 -0.00480 -0.00514 1.86479 A14 1.96682 -0.00069 0.00031 -0.00238 -0.00207 1.96475 A15 1.89170 0.00029 -0.00007 0.00178 0.00171 1.89341 A16 1.89170 0.00029 -0.00007 0.00178 0.00171 1.89341 A17 1.92266 0.00023 0.00000 0.00139 0.00139 1.92405 A18 1.92266 0.00023 0.00000 0.00139 0.00139 1.92405 A19 1.86510 -0.00032 -0.00019 -0.00406 -0.00425 1.86085 A20 1.94203 -0.00077 0.00012 -0.00496 -0.00484 1.93719 A21 1.94439 -0.00001 0.00007 0.00049 0.00056 1.94495 A22 1.94439 -0.00001 0.00007 0.00049 0.00056 1.94495 A23 1.87615 0.00038 -0.00009 0.00169 0.00159 1.87774 A24 1.87615 0.00038 -0.00009 0.00169 0.00159 1.87774 A25 1.87732 0.00008 -0.00010 0.00087 0.00077 1.87809 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06032 0.00007 0.00006 0.00022 0.00028 -1.06004 D3 1.06032 -0.00007 -0.00006 -0.00022 -0.00028 1.06004 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02803 -0.00008 0.00010 0.00041 0.00051 -1.02752 D6 1.02803 0.00008 -0.00010 -0.00041 -0.00051 1.02752 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00909 0.00004 0.00015 0.00145 0.00160 -1.00749 D9 1.00909 -0.00004 -0.00015 -0.00145 -0.00160 1.00749 D10 1.03251 -0.00023 -0.00025 -0.00350 -0.00375 1.02876 D11 -3.11817 -0.00019 -0.00010 -0.00205 -0.00215 -3.12032 D12 -1.09999 -0.00027 -0.00040 -0.00496 -0.00535 -1.10535 D13 -1.03251 0.00023 0.00025 0.00350 0.00375 -1.02876 D14 1.09999 0.00027 0.00040 0.00496 0.00535 1.10535 D15 3.11817 0.00019 0.00010 0.00205 0.00215 3.12032 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04823 -0.00004 0.00001 -0.00088 -0.00087 -1.04910 D18 1.04823 0.00004 -0.00001 0.00088 0.00087 1.04910 D19 1.02663 -0.00006 -0.00012 -0.00165 -0.00176 1.02487 D20 3.11999 -0.00011 -0.00010 -0.00253 -0.00263 3.11736 D21 -1.06674 -0.00002 -0.00013 -0.00076 -0.00089 -1.06763 D22 -1.02663 0.00006 0.00012 0.00165 0.00176 -1.02487 D23 1.06674 0.00002 0.00013 0.00076 0.00089 1.06763 D24 -3.11999 0.00011 0.00010 0.00253 0.00263 -3.11736 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.010205 0.001800 NO RMS Displacement 0.003571 0.001200 NO Predicted change in Energy=-3.633341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006422 0.000000 0.078999 2 8 0 0.097737 0.000000 1.485929 3 6 0 1.435145 0.000000 1.949658 4 6 0 1.424260 0.000000 3.472543 5 6 0 2.834468 0.000000 4.070601 6 1 0 2.796465 0.000000 5.165141 7 1 0 3.402309 -0.885345 3.758634 8 1 0 3.402309 0.885345 3.758634 9 1 0 0.866201 0.879693 3.816379 10 1 0 0.866201 -0.879693 3.816379 11 1 0 1.972429 -0.887656 1.568599 12 1 0 1.972429 0.887656 1.568599 13 1 0 -1.056813 0.000000 -0.176380 14 1 0 0.478970 0.892688 -0.363524 15 1 0 0.478970 -0.892688 -0.363524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409891 0.000000 3 C 2.353851 1.415522 0.000000 4 C 3.677826 2.388785 1.522924 0.000000 5 C 4.891905 3.764336 2.540966 1.531784 0.000000 6 H 5.801137 4.562865 3.491780 2.178953 1.095200 7 H 5.084840 4.107215 2.815309 2.185946 1.097088 8 H 5.084840 4.107215 2.815309 2.185946 1.097088 9 H 3.934602 2.606797 2.140609 1.097048 2.170845 10 H 3.934602 2.606797 2.140609 1.097048 2.170845 11 H 2.621456 2.075870 1.105357 2.171042 2.791247 12 H 2.621456 2.075870 1.105357 2.171042 2.791247 13 H 1.093475 2.023922 3.275651 4.412523 5.760115 14 H 1.102732 2.088709 2.657437 4.050416 5.099679 15 H 1.102732 2.088709 2.657437 4.050416 5.099679 6 7 8 9 10 6 H 0.000000 7 H 1.768939 0.000000 8 H 1.768939 1.770689 0.000000 9 H 2.513751 3.090395 2.536772 0.000000 10 H 2.513751 2.536772 3.090395 1.759387 0.000000 11 H 3.795008 2.615495 3.159801 3.065906 2.505258 12 H 3.795008 3.159801 2.615495 2.505258 3.065906 13 H 6.586320 6.012649 6.012649 4.518182 4.518182 14 H 6.060843 5.357191 5.053528 4.197821 4.556629 15 H 6.060843 5.053528 5.357191 4.556629 4.197821 11 12 13 14 15 11 H 0.000000 12 H 1.775313 0.000000 13 H 3.606826 3.606826 0.000000 14 H 3.022109 2.442037 1.786209 0.000000 15 H 2.442037 3.022109 1.786209 1.785375 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335009 -0.635550 0.000000 2 8 0 1.269529 0.287783 0.000000 3 6 0 0.000000 -0.338316 0.000000 4 6 0 -1.076214 0.739209 0.000000 5 6 0 -2.492488 0.155660 0.000000 6 1 0 -3.244793 0.951587 0.000000 7 1 0 -2.669346 -0.467628 -0.885345 8 1 0 -2.669346 -0.467628 0.885345 9 1 0 -0.928909 1.377923 0.879693 10 1 0 -0.928909 1.377923 -0.879693 11 1 0 -0.106220 -0.988391 -0.887656 12 1 0 -0.106220 -0.988391 0.887656 13 1 0 3.263655 -0.058225 0.000000 14 1 0 2.318009 -1.282728 0.892688 15 1 0 2.318009 -1.282728 -0.892688 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0839865 2.1041781 2.0001254 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1744871294 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.95D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/324162/Gau-3783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001716 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=15820399. 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) = -233.657911289 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218952 0.000000000 0.000092477 2 8 -0.000057274 0.000000000 -0.000373490 3 6 -0.000015125 0.000000000 -0.000131456 4 6 0.000380106 0.000000000 0.000349890 5 6 0.000039851 0.000000000 0.000018134 6 1 0.000031895 0.000000000 0.000004140 7 1 -0.000037903 0.000061544 0.000004555 8 1 -0.000037903 -0.000061544 0.000004555 9 1 -0.000071116 -0.000010482 -0.000070175 10 1 -0.000071116 0.000010482 -0.000070175 11 1 -0.000019451 0.000027334 0.000038642 12 1 -0.000019451 -0.000027334 0.000038642 13 1 0.000002716 0.000000000 -0.000067349 14 1 0.000046862 0.000007094 0.000080805 15 1 0.000046862 -0.000007094 0.000080805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380106 RMS 0.000110014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266413 RMS 0.000078464 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.57D-05 DEPred=-3.63D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4734D-02 Trust test= 9.81D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.03439 Eigenvalues --- 0.04588 0.04954 0.05369 0.05409 0.05500 Eigenvalues --- 0.08247 0.09640 0.10068 0.10976 0.12161 Eigenvalues --- 0.13578 0.15041 0.15979 0.16000 0.16000 Eigenvalues --- 0.16472 0.16595 0.21512 0.22817 0.24018 Eigenvalues --- 0.27687 0.28962 0.32961 0.34159 0.34735 Eigenvalues --- 0.34760 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35008 0.35965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.33379222D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97527 0.02473 Iteration 1 RMS(Cart)= 0.00093138 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00018 -0.00008 -0.00041 -0.00049 2.66382 R2 2.06637 0.00001 0.00001 0.00001 0.00002 2.06639 R3 2.08386 -0.00001 -0.00004 0.00007 0.00003 2.08389 R4 2.08386 -0.00001 -0.00004 0.00007 0.00003 2.08389 R5 2.67495 0.00023 -0.00003 0.00068 0.00065 2.67560 R6 2.87791 0.00024 -0.00007 0.00095 0.00088 2.87879 R7 2.08882 -0.00004 -0.00003 -0.00006 -0.00009 2.08873 R8 2.08882 -0.00004 -0.00003 -0.00006 -0.00009 2.08873 R9 2.89465 0.00001 0.00018 -0.00031 -0.00013 2.89452 R10 2.07312 0.00001 0.00000 0.00003 0.00003 2.07315 R11 2.07312 0.00001 0.00000 0.00003 0.00003 2.07315 R12 2.06963 0.00000 0.00003 -0.00005 -0.00002 2.06961 R13 2.07320 -0.00007 0.00002 -0.00023 -0.00021 2.07298 R14 2.07320 -0.00007 0.00002 -0.00023 -0.00021 2.07298 A1 1.87133 0.00018 -0.00010 0.00130 0.00121 1.87254 A2 1.95271 -0.00014 -0.00012 -0.00072 -0.00084 1.95187 A3 1.95271 -0.00014 -0.00012 -0.00072 -0.00084 1.95187 A4 1.89964 0.00003 0.00010 0.00024 0.00034 1.89998 A5 1.89964 0.00003 0.00010 0.00024 0.00034 1.89998 A6 1.88668 0.00004 0.00014 -0.00029 -0.00015 1.88653 A7 1.96937 -0.00002 0.00001 -0.00029 -0.00028 1.96910 A8 1.89741 0.00027 0.00004 0.00112 0.00116 1.89858 A9 1.92443 -0.00007 -0.00011 0.00002 -0.00008 1.92435 A10 1.92443 -0.00007 -0.00011 0.00002 -0.00008 1.92435 A11 1.92645 -0.00009 0.00002 -0.00045 -0.00043 1.92602 A12 1.92645 -0.00009 0.00002 -0.00045 -0.00043 1.92602 A13 1.86479 0.00004 0.00013 -0.00030 -0.00017 1.86462 A14 1.96475 0.00009 0.00005 0.00032 0.00037 1.96512 A15 1.89341 -0.00008 -0.00004 -0.00065 -0.00070 1.89271 A16 1.89341 -0.00008 -0.00004 -0.00065 -0.00070 1.89271 A17 1.92405 0.00004 -0.00003 0.00072 0.00069 1.92474 A18 1.92405 0.00004 -0.00003 0.00072 0.00069 1.92474 A19 1.86085 0.00000 0.00011 -0.00054 -0.00044 1.86041 A20 1.93719 0.00005 0.00012 0.00016 0.00028 1.93747 A21 1.94495 -0.00002 -0.00001 -0.00011 -0.00013 1.94482 A22 1.94495 -0.00002 -0.00001 -0.00011 -0.00013 1.94482 A23 1.87774 -0.00001 -0.00004 0.00010 0.00006 1.87780 A24 1.87774 -0.00001 -0.00004 0.00010 0.00006 1.87780 A25 1.87809 0.00000 -0.00002 -0.00012 -0.00014 1.87795 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06004 0.00007 -0.00001 0.00070 0.00070 -1.05935 D3 1.06004 -0.00007 0.00001 -0.00070 -0.00070 1.05935 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02752 0.00002 -0.00001 0.00017 0.00016 -1.02736 D6 1.02752 -0.00002 0.00001 -0.00017 -0.00016 1.02736 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00749 0.00005 -0.00004 0.00067 0.00063 -1.00686 D9 1.00749 -0.00005 0.00004 -0.00067 -0.00063 1.00686 D10 1.02876 -0.00003 0.00009 -0.00046 -0.00037 1.02839 D11 -3.12032 0.00002 0.00005 0.00020 0.00026 -3.12006 D12 -1.10535 -0.00007 0.00013 -0.00113 -0.00100 -1.10635 D13 -1.02876 0.00003 -0.00009 0.00046 0.00037 -1.02839 D14 1.10535 0.00007 -0.00013 0.00113 0.00100 1.10635 D15 3.12032 -0.00002 -0.00005 -0.00020 -0.00026 3.12006 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04910 0.00001 0.00002 0.00016 0.00018 -1.04892 D18 1.04910 -0.00001 -0.00002 -0.00016 -0.00018 1.04892 D19 1.02487 0.00002 0.00004 0.00011 0.00015 1.02502 D20 3.11736 0.00003 0.00007 0.00026 0.00033 3.11769 D21 -1.06763 0.00001 0.00002 -0.00005 -0.00003 -1.06766 D22 -1.02487 -0.00002 -0.00004 -0.00011 -0.00015 -1.02502 D23 1.06763 -0.00001 -0.00002 0.00005 0.00003 1.06766 D24 -3.11736 -0.00003 -0.00007 -0.00026 -0.00033 -3.11769 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-9.645111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006190 0.000000 0.078781 2 8 0 0.096603 0.000000 1.485512 3 6 0 1.434171 0.000000 1.949826 4 6 0 1.424518 0.000000 3.473183 5 6 0 2.834928 0.000000 4.070593 6 1 0 2.797717 0.000000 5.165149 7 1 0 3.402524 -0.885208 3.758187 8 1 0 3.402524 0.885209 3.758187 9 1 0 0.866054 0.879560 3.816747 10 1 0 0.866054 -0.879560 3.816747 11 1 0 1.971535 -0.887559 1.568798 12 1 0 1.971535 0.887560 1.568798 13 1 0 -1.056584 0.000000 -0.178553 14 1 0 0.479866 0.892652 -0.362644 15 1 0 0.479866 -0.892652 -0.362644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.353707 1.415866 0.000000 4 C 3.678807 2.390439 1.523388 0.000000 5 C 4.892476 3.765776 2.541608 1.531716 0.000000 6 H 5.802049 4.564620 3.492501 2.179088 1.095189 7 H 5.084949 4.108255 2.815702 2.185710 1.096976 8 H 5.084949 4.108255 2.815702 2.185710 1.096976 9 H 3.935147 2.607746 2.140509 1.097062 2.171296 10 H 3.935147 2.607746 2.140509 1.097062 2.171296 11 H 2.621162 2.076071 1.105307 2.171099 2.791449 12 H 2.621162 2.076071 1.105307 2.171099 2.791449 13 H 1.093485 2.024587 3.276256 4.414866 5.761867 14 H 1.102748 2.087917 2.656133 4.050033 5.098699 15 H 1.102748 2.087917 2.656133 4.050033 5.098699 6 7 8 9 10 6 H 0.000000 7 H 1.768878 0.000000 8 H 1.768878 1.770417 0.000000 9 H 2.514585 3.090553 2.537152 0.000000 10 H 2.514585 2.537152 3.090553 1.759120 0.000000 11 H 3.795271 2.615561 3.159724 3.065628 2.505080 12 H 3.795271 3.159724 2.615561 2.505080 3.065628 13 H 6.588687 6.013747 6.013747 4.520241 4.520241 14 H 6.060178 5.355741 5.052051 4.197215 4.556005 15 H 6.060178 5.052051 5.355741 4.556005 4.197215 11 12 13 14 15 11 H 0.000000 12 H 1.775119 0.000000 13 H 3.607007 3.607007 0.000000 14 H 3.020711 2.440403 1.786449 0.000000 15 H 2.440403 3.020711 1.786449 1.785305 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334416 -0.638415 0.000000 2 8 0 1.270782 0.286652 0.000000 3 6 0 0.000000 -0.337681 0.000000 4 6 0 -1.076169 0.740545 0.000000 5 6 0 -2.492798 0.158035 0.000000 6 1 0 -3.244750 0.954280 0.000000 7 1 0 -2.669892 -0.465182 -0.885208 8 1 0 -2.669892 -0.465182 0.885208 9 1 0 -0.927646 1.379184 0.879560 10 1 0 -0.927646 1.379184 -0.879560 11 1 0 -0.107050 -0.987667 -0.887559 12 1 0 -0.107050 -0.987667 0.887559 13 1 0 3.264794 -0.063867 0.000000 14 1 0 2.315093 -1.285603 0.892652 15 1 0 2.315093 -1.285603 -0.892652 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0810122 2.1033830 1.9993549 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1562301767 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.95D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/324162/Gau-3783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000547 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=15820399. 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) = -233.657912038 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056941 0.000000000 -0.000008494 2 8 0.000048667 0.000000000 0.000075831 3 6 0.000004895 0.000000000 -0.000063484 4 6 0.000020584 0.000000000 0.000042786 5 6 -0.000026240 0.000000000 -0.000027796 6 1 0.000005233 0.000000000 0.000002612 7 1 -0.000002761 -0.000003934 -0.000004299 8 1 -0.000002761 0.000003934 -0.000004299 9 1 -0.000009070 0.000008216 -0.000009366 10 1 -0.000009070 -0.000008216 -0.000009366 11 1 -0.000033277 -0.000002668 0.000006365 12 1 -0.000033277 0.000002668 0.000006365 13 1 0.000006024 0.000000000 0.000022350 14 1 -0.000012944 -0.000000257 -0.000014603 15 1 -0.000012944 0.000000257 -0.000014603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075831 RMS 0.000022805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105470 RMS 0.000019385 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.49D-07 DEPred=-9.65D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.67D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.03436 Eigenvalues --- 0.04639 0.04947 0.05355 0.05408 0.05666 Eigenvalues --- 0.07689 0.09910 0.10063 0.10978 0.12164 Eigenvalues --- 0.13583 0.15082 0.16000 0.16000 0.16062 Eigenvalues --- 0.16512 0.16938 0.21279 0.23115 0.23688 Eigenvalues --- 0.27030 0.29168 0.34116 0.34616 0.34650 Eigenvalues --- 0.34762 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.35783 0.37964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.47411034D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88827 0.10913 0.00260 Iteration 1 RMS(Cart)= 0.00014432 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.42D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00002 0.00005 0.00000 0.00004 2.66386 R2 2.06639 -0.00001 0.00000 -0.00003 -0.00003 2.06636 R3 2.08389 0.00000 -0.00001 0.00001 0.00000 2.08389 R4 2.08389 0.00000 -0.00001 0.00001 0.00000 2.08389 R5 2.67560 -0.00011 -0.00008 -0.00017 -0.00024 2.67536 R6 2.87879 -0.00001 -0.00011 0.00013 0.00002 2.87881 R7 2.08873 -0.00002 0.00001 -0.00005 -0.00005 2.08868 R8 2.08873 -0.00002 0.00001 -0.00005 -0.00005 2.08868 R9 2.89452 -0.00004 0.00003 -0.00017 -0.00013 2.89439 R10 2.07315 0.00001 0.00000 0.00002 0.00002 2.07317 R11 2.07315 0.00001 0.00000 0.00002 0.00002 2.07317 R12 2.06961 0.00000 0.00001 0.00000 0.00001 2.06962 R13 2.07298 0.00000 0.00003 -0.00003 0.00000 2.07298 R14 2.07298 0.00000 0.00003 -0.00003 0.00000 2.07298 A1 1.87254 -0.00004 -0.00015 -0.00004 -0.00019 1.87235 A2 1.95187 0.00003 0.00008 0.00006 0.00015 1.95202 A3 1.95187 0.00003 0.00008 0.00006 0.00015 1.95202 A4 1.89998 -0.00001 -0.00003 -0.00004 -0.00007 1.89992 A5 1.89998 -0.00001 -0.00003 -0.00004 -0.00007 1.89992 A6 1.88653 -0.00001 0.00003 -0.00001 0.00002 1.88655 A7 1.96910 -0.00003 0.00003 -0.00010 -0.00006 1.96903 A8 1.89858 -0.00003 -0.00013 0.00002 -0.00010 1.89848 A9 1.92435 0.00000 0.00000 -0.00010 -0.00011 1.92424 A10 1.92435 0.00000 0.00000 -0.00010 -0.00011 1.92424 A11 1.92602 0.00001 0.00005 -0.00002 0.00003 1.92605 A12 1.92602 0.00001 0.00005 -0.00002 0.00003 1.92605 A13 1.86462 0.00001 0.00003 0.00022 0.00025 1.86487 A14 1.96512 -0.00003 -0.00004 -0.00008 -0.00011 1.96501 A15 1.89271 0.00000 0.00007 -0.00016 -0.00009 1.89262 A16 1.89271 0.00000 0.00007 -0.00016 -0.00009 1.89262 A17 1.92474 0.00002 -0.00008 0.00021 0.00013 1.92486 A18 1.92474 0.00002 -0.00008 0.00021 0.00013 1.92486 A19 1.86041 0.00000 0.00006 -0.00002 0.00004 1.86045 A20 1.93747 0.00001 -0.00002 0.00009 0.00007 1.93755 A21 1.94482 -0.00001 0.00001 -0.00008 -0.00006 1.94476 A22 1.94482 -0.00001 0.00001 -0.00008 -0.00006 1.94476 A23 1.87780 0.00000 -0.00001 0.00003 0.00002 1.87782 A24 1.87780 0.00000 -0.00001 0.00003 0.00002 1.87782 A25 1.87795 0.00001 0.00001 0.00001 0.00002 1.87797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05935 -0.00002 -0.00008 -0.00004 -0.00012 -1.05946 D3 1.05935 0.00002 0.00008 0.00004 0.00012 1.05946 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.02736 -0.00001 -0.00002 -0.00007 -0.00009 -1.02745 D6 1.02736 0.00001 0.00002 0.00007 0.00009 1.02745 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00686 0.00000 -0.00007 0.00010 0.00002 -1.00684 D9 1.00686 0.00000 0.00007 -0.00010 -0.00002 1.00684 D10 1.02839 0.00001 0.00005 0.00012 0.00018 1.02856 D11 -3.12006 0.00002 -0.00002 0.00022 0.00020 -3.11986 D12 -1.10635 0.00001 0.00013 0.00003 0.00015 -1.10619 D13 -1.02839 -0.00001 -0.00005 -0.00012 -0.00018 -1.02856 D14 1.10635 -0.00001 -0.00013 -0.00003 -0.00015 1.10619 D15 3.12006 -0.00002 0.00002 -0.00022 -0.00020 3.11986 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04892 0.00000 -0.00002 0.00005 0.00003 -1.04889 D18 1.04892 0.00000 0.00002 -0.00005 -0.00003 1.04889 D19 1.02502 0.00001 -0.00001 0.00012 0.00010 1.02512 D20 3.11769 0.00001 -0.00003 0.00016 0.00013 3.11782 D21 -1.06766 0.00001 0.00001 0.00007 0.00007 -1.06758 D22 -1.02502 -0.00001 0.00001 -0.00012 -0.00010 -1.02512 D23 1.06766 -0.00001 -0.00001 -0.00007 -0.00007 1.06758 D24 -3.11769 -0.00001 0.00003 -0.00016 -0.00013 -3.11782 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.714534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4159 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5234 -DE/DX = 0.0 ! ! R7 R(3,11) 1.1053 -DE/DX = 0.0 ! ! R8 R(3,12) 1.1053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5317 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0971 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(5,7) 1.097 -DE/DX = 0.0 ! ! R14 R(5,8) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,13) 107.2887 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.8341 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.8341 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.8611 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.8611 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.821 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.7805 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.2571 -DE/DX = 0.0 ! ! A10 A(2,3,12) 110.2571 -DE/DX = 0.0 ! ! A11 A(4,3,11) 110.3528 -DE/DX = 0.0 ! ! A12 A(4,3,12) 110.3528 -DE/DX = 0.0 ! ! A13 A(11,3,12) 106.8347 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.5931 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.4445 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.4445 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.2792 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.2792 -DE/DX = 0.0 ! ! A19 A(9,4,10) 106.5935 -DE/DX = 0.0 ! ! A20 A(4,5,6) 111.009 -DE/DX = 0.0 ! ! A21 A(4,5,7) 111.4301 -DE/DX = 0.0 ! ! A22 A(4,5,8) 111.4301 -DE/DX = 0.0 ! ! A23 A(6,5,7) 107.59 -DE/DX = 0.0 ! ! A24 A(6,5,8) 107.59 -DE/DX = 0.0 ! ! A25 A(7,5,8) 107.5986 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) -60.6961 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 60.6961 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,11) -58.8637 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 58.8637 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,9) -57.6888 -DE/DX = 0.0 ! ! D9 D(2,3,4,10) 57.6888 -DE/DX = 0.0 ! ! D10 D(11,3,4,5) 58.9223 -DE/DX = 0.0 ! ! D11 D(11,3,4,9) -178.7665 -DE/DX = 0.0 ! ! D12 D(11,3,4,10) -63.3889 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) -58.9223 -DE/DX = 0.0 ! ! D14 D(12,3,4,9) 63.3889 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) 178.7665 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -60.0988 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 60.0988 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 58.7291 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 178.6303 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -61.1721 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -58.7291 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 61.1721 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) -178.6303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006190 0.000000 0.078781 2 8 0 0.096603 0.000000 1.485512 3 6 0 1.434171 0.000000 1.949826 4 6 0 1.424518 0.000000 3.473183 5 6 0 2.834928 0.000000 4.070593 6 1 0 2.797717 0.000000 5.165149 7 1 0 3.402524 -0.885208 3.758187 8 1 0 3.402524 0.885209 3.758187 9 1 0 0.866054 0.879560 3.816747 10 1 0 0.866054 -0.879560 3.816747 11 1 0 1.971535 -0.887559 1.568798 12 1 0 1.971535 0.887560 1.568798 13 1 0 -1.056584 0.000000 -0.178553 14 1 0 0.479866 0.892652 -0.362644 15 1 0 0.479866 -0.892652 -0.362644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.353707 1.415866 0.000000 4 C 3.678807 2.390439 1.523388 0.000000 5 C 4.892476 3.765776 2.541608 1.531716 0.000000 6 H 5.802049 4.564620 3.492501 2.179088 1.095189 7 H 5.084949 4.108255 2.815702 2.185710 1.096976 8 H 5.084949 4.108255 2.815702 2.185710 1.096976 9 H 3.935147 2.607746 2.140509 1.097062 2.171296 10 H 3.935147 2.607746 2.140509 1.097062 2.171296 11 H 2.621162 2.076071 1.105307 2.171099 2.791449 12 H 2.621162 2.076071 1.105307 2.171099 2.791449 13 H 1.093485 2.024587 3.276256 4.414866 5.761867 14 H 1.102748 2.087917 2.656133 4.050033 5.098699 15 H 1.102748 2.087917 2.656133 4.050033 5.098699 6 7 8 9 10 6 H 0.000000 7 H 1.768878 0.000000 8 H 1.768878 1.770417 0.000000 9 H 2.514585 3.090553 2.537152 0.000000 10 H 2.514585 2.537152 3.090553 1.759120 0.000000 11 H 3.795271 2.615561 3.159724 3.065628 2.505080 12 H 3.795271 3.159724 2.615561 2.505080 3.065628 13 H 6.588687 6.013747 6.013747 4.520241 4.520241 14 H 6.060178 5.355741 5.052051 4.197215 4.556005 15 H 6.060178 5.052051 5.355741 4.556005 4.197215 11 12 13 14 15 11 H 0.000000 12 H 1.775119 0.000000 13 H 3.607007 3.607007 0.000000 14 H 3.020711 2.440403 1.786449 0.000000 15 H 2.440403 3.020711 1.786449 1.785305 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334416 -0.638415 0.000000 2 8 0 1.270782 0.286652 0.000000 3 6 0 0.000000 -0.337681 0.000000 4 6 0 -1.076169 0.740545 0.000000 5 6 0 -2.492798 0.158035 0.000000 6 1 0 -3.244750 0.954280 0.000000 7 1 0 -2.669892 -0.465182 -0.885208 8 1 0 -2.669892 -0.465182 0.885208 9 1 0 -0.927646 1.379184 0.879560 10 1 0 -0.927646 1.379184 -0.879560 11 1 0 -0.107050 -0.987667 -0.887559 12 1 0 -0.107050 -0.987667 0.887559 13 1 0 3.264794 -0.063867 0.000000 14 1 0 2.315093 -1.285603 0.892652 15 1 0 2.315093 -1.285603 -0.892652 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0810122 2.1033830 1.9993549 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14136 -10.22462 -10.22283 -10.17846 -10.17628 Alpha occ. eigenvalues -- -1.02546 -0.77990 -0.70121 -0.63805 -0.58605 Alpha occ. eigenvalues -- -0.48114 -0.47954 -0.44983 -0.43369 -0.40463 Alpha occ. eigenvalues -- -0.38401 -0.35779 -0.33911 -0.33174 -0.31008 Alpha occ. eigenvalues -- -0.24955 Alpha virt. eigenvalues -- 0.09374 0.10038 0.14023 0.14092 0.15473 Alpha virt. eigenvalues -- 0.16636 0.17545 0.17937 0.18602 0.19627 Alpha virt. eigenvalues -- 0.20613 0.23732 0.24987 0.28367 0.51175 Alpha virt. eigenvalues -- 0.52202 0.53366 0.54929 0.56741 0.57631 Alpha virt. eigenvalues -- 0.61832 0.64474 0.67339 0.69604 0.77609 Alpha virt. eigenvalues -- 0.78086 0.82817 0.85725 0.86350 0.87548 Alpha virt. eigenvalues -- 0.89706 0.91242 0.91707 0.95394 0.95906 Alpha virt. eigenvalues -- 0.96934 0.97998 1.06332 1.14880 1.18011 Alpha virt. eigenvalues -- 1.35246 1.41207 1.42118 1.44735 1.49791 Alpha virt. eigenvalues -- 1.50156 1.59551 1.75325 1.84120 1.86458 Alpha virt. eigenvalues -- 1.95028 1.96022 1.97997 2.02936 2.07757 Alpha virt. eigenvalues -- 2.09550 2.10328 2.19624 2.22625 2.24899 Alpha virt. eigenvalues -- 2.32842 2.34317 2.39209 2.52070 2.52110 Alpha virt. eigenvalues -- 2.57065 2.67592 2.83611 2.97670 3.94397 Alpha virt. eigenvalues -- 4.15798 4.24097 4.31314 4.49127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873708 0.260528 -0.040323 0.005299 -0.000208 0.000002 2 O 0.260528 8.184589 0.245682 -0.043460 0.002600 -0.000048 3 C -0.040323 0.245682 4.822879 0.397105 -0.040444 0.003840 4 C 0.005299 -0.043460 0.397105 4.987671 0.347190 -0.025991 5 C -0.000208 0.002600 -0.040444 0.347190 5.080856 0.375557 6 H 0.000002 -0.000048 0.003840 -0.025991 0.375557 0.564977 7 H -0.000001 -0.000005 -0.004805 -0.034477 0.377284 -0.030781 8 H -0.000001 -0.000005 -0.004805 -0.034477 0.377284 -0.030781 9 H -0.000023 0.003211 -0.037237 0.373413 -0.034230 -0.003008 10 H -0.000023 0.003211 -0.037237 0.373413 -0.034230 -0.003008 11 H -0.006440 -0.041778 0.352896 -0.040719 0.000112 -0.000122 12 H -0.006440 -0.041778 0.352896 -0.040719 0.000112 -0.000122 13 H 0.385204 -0.033768 0.006086 -0.000266 0.000002 0.000000 14 H 0.359312 -0.038600 -0.008865 0.000000 0.000015 0.000000 15 H 0.359312 -0.038600 -0.008865 0.000000 0.000015 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 -0.000023 -0.000023 -0.006440 -0.006440 2 O -0.000005 -0.000005 0.003211 0.003211 -0.041778 -0.041778 3 C -0.004805 -0.004805 -0.037237 -0.037237 0.352896 0.352896 4 C -0.034477 -0.034477 0.373413 0.373413 -0.040719 -0.040719 5 C 0.377284 0.377284 -0.034230 -0.034230 0.000112 0.000112 6 H -0.030781 -0.030781 -0.003008 -0.003008 -0.000122 -0.000122 7 H 0.577096 -0.033287 0.005050 -0.004406 0.004972 -0.000525 8 H -0.033287 0.577096 -0.004406 0.005050 -0.000525 0.004972 9 H 0.005050 -0.004406 0.589850 -0.038068 0.006685 -0.007982 10 H -0.004406 0.005050 -0.038068 0.589850 -0.007982 0.006685 11 H 0.004972 -0.000525 0.006685 -0.007982 0.672041 -0.063109 12 H -0.000525 0.004972 -0.007982 0.006685 -0.063109 0.672041 13 H 0.000000 0.000000 0.000003 0.000003 -0.000148 -0.000148 14 H 0.000000 -0.000001 -0.000058 0.000045 -0.002829 0.014389 15 H -0.000001 0.000000 0.000045 -0.000058 0.014389 -0.002829 13 14 15 1 C 0.385204 0.359312 0.359312 2 O -0.033768 -0.038600 -0.038600 3 C 0.006086 -0.008865 -0.008865 4 C -0.000266 0.000000 0.000000 5 C 0.000002 0.000015 0.000015 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000001 8 H 0.000000 -0.000001 0.000000 9 H 0.000003 -0.000058 0.000045 10 H 0.000003 0.000045 -0.000058 11 H -0.000148 -0.002829 0.014389 12 H -0.000148 0.014389 -0.002829 13 H 0.555451 -0.034361 -0.034361 14 H -0.034361 0.636511 -0.052649 15 H -0.034361 -0.052649 0.636511 Mulliken charges: 1 1 C -0.189905 2 O -0.461778 3 C 0.001198 4 C -0.263978 5 C -0.451917 6 H 0.149485 7 H 0.143888 8 H 0.143888 9 H 0.146757 10 H 0.146757 11 H 0.112558 12 H 0.112558 13 H 0.156302 14 H 0.127094 15 H 0.127094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220584 2 O -0.461778 3 C 0.226314 4 C 0.029536 5 C -0.014656 Electronic spatial extent (au): = 649.5009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2205 Y= -1.0611 Z= 0.0000 Tot= 1.0837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8800 YY= -33.2318 ZZ= -32.9283 XY= -2.1248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4667 YY= -0.8851 ZZ= -0.5816 XY= -2.1248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3274 YYY= 1.8131 ZZZ= 0.0000 XYY= 1.1684 XXY= -1.0138 XXZ= 0.0000 XZZ= 1.2346 YZZ= -0.0444 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.5222 YYYY= -118.4269 ZZZZ= -60.5066 XXXY= 49.7580 XXXZ= 0.0000 YYYX= 54.6610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.3736 XXZZ= -126.7176 YYZZ= -27.9721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.7347 N-N= 1.881562301767D+02 E-N=-9.194849288189D+02 KE= 2.314408091489D+02 Symmetry A' KE= 2.188601091113D+02 Symmetry A" KE= 1.258070003754D+01 B after Tr= -0.042612 0.000000 0.015305 Rot= 0.999999 0.000000 -0.001333 0.000000 Ang= -0.15 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.40963328 B2=1.41586597 B3=1.52338813 B4=1.53171605 B5=1.09518885 B6=1.09697614 B7=1.09697614 B8=1.09706159 B9=1.09706159 B10=1.10530715 B11=1.10530715 B12=1.09348516 B13=1.10274809 B14=1.10274809 A1=112.82099493 A2=108.78051763 A3=112.5930899 A4=111.00904648 A5=111.4300955 A6=111.4300955 A7=108.44452206 A8=108.44452206 A9=110.3527694 A10=110.3527694 A11=107.28870739 A12=111.83410599 A13=111.83410599 D1=180. D2=180. D3=180. D4=-60.09879687 D5=60.09879687 D6=-57.68877933 D7=57.68877933 D8=58.92231654 D9=-58.92231654 D10=180. D11=-60.69606822 D12=60.69606822 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H10O1\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\1-Methoxypropane\ \0,1\C,0.0120148986,-0.0000000078,0.0755909621\O,0.1024276335,0.000000 0035,1.482321759\C,1.4399959762,0.0000000231,1.9466356222\C,1.43034326 58,0.000000034,3.4699931748\C,2.8407530716,0.0000000555,4.0674027708\H ,2.8035422581,0.000000063,5.161959286\H,3.4083488054,-0.885208409,3.75 4996452\H,3.4083487839,0.8852085294,3.7549964392\H,0.8718791359,0.8795 601902,3.8135566709\H,0.8718791574,-0.8795601308,3.8135566836\H,1.9773 598179,-0.8875594577,1.5656078486\H,1.9773597963,0.8875595115,1.565607 8357\H,-1.0507593949,-0.0000000226,-0.1817426528\H,0.4856912805,0.8926 523663,-0.3658337537\H,0.4856913022,-0.8926523767,-0.3658337408\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-233.657912\RMSD=5.104e-09\RMSF=2.28 0e-05\Dipole=0.3577737,0.,-0.2319293\Quadrupole=-1.3728887,-0.4323914, 1.8052801,0.,0.8571816,0.\PG=CS [SG(C4H2O1),X(H8)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:27:39 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-13362/324162/Gau-3783.chk" ---------------- 1-Methoxypropane ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0061899299,-0.0000000102,0.0787810516 O,0,0.0966026648,0.0000000011,1.4855118485 C,0,1.4341710075,0.0000000207,1.9498257118 C,0,1.4245182971,0.0000000316,3.4731832644 C,0,2.8349281029,0.0000000531,4.0705928604 H,0,2.7977172894,0.0000000606,5.1651493756 H,0,3.4025238367,-0.8852084114,3.7581865416 H,0,3.4025238152,0.885208527,3.7581865288 H,0,0.8660541672,0.8795601878,3.8167467605 H,0,0.8660541886,-0.8795601332,3.8167467732 H,0,1.9715348492,-0.8875594601,1.5687979382 H,0,1.9715348276,0.8875595091,1.5687979253 H,0,-1.0565843636,-0.000000025,-0.1785525632 H,0,0.4798663118,0.8926523638,-0.3626436641 H,0,0.4798663335,-0.8926523791,-0.3626436512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1027 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1027 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4159 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5234 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5317 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.097 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 107.2887 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.8341 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.8341 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.8611 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.8611 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.0903 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.821 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.7805 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 110.2571 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 110.2571 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 110.3528 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 110.3528 calculate D2E/DX2 analytically ! ! A13 A(11,3,12) 106.8347 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 112.5931 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 108.4445 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 108.4445 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 110.2792 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.2792 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 106.5935 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 111.009 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 111.4301 calculate D2E/DX2 analytically ! ! A22 A(4,5,8) 111.4301 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 107.59 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 107.59 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 107.5986 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,3) -60.6961 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 60.6961 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,11) -58.8637 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) 58.8637 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,9) -57.6888 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,10) 57.6888 calculate D2E/DX2 analytically ! ! D10 D(11,3,4,5) 58.9223 calculate D2E/DX2 analytically ! ! D11 D(11,3,4,9) -178.7665 calculate D2E/DX2 analytically ! ! D12 D(11,3,4,10) -63.3889 calculate D2E/DX2 analytically ! ! D13 D(12,3,4,5) -58.9223 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,9) 63.3889 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,10) 178.7665 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,7) -60.0988 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 60.0988 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 58.7291 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,7) 178.6303 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,8) -61.1721 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -58.7291 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,7) 61.1721 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,8) -178.6303 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 0.006190 0.000000 0.078781 2 8 0 0.096603 0.000000 1.485512 3 6 0 1.434171 0.000000 1.949826 4 6 0 1.424518 0.000000 3.473183 5 6 0 2.834928 0.000000 4.070593 6 1 0 2.797717 0.000000 5.165149 7 1 0 3.402524 -0.885208 3.758187 8 1 0 3.402524 0.885209 3.758187 9 1 0 0.866054 0.879560 3.816747 10 1 0 0.866054 -0.879560 3.816747 11 1 0 1.971535 -0.887559 1.568798 12 1 0 1.971535 0.887560 1.568798 13 1 0 -1.056584 0.000000 -0.178553 14 1 0 0.479866 0.892652 -0.362644 15 1 0 0.479866 -0.892652 -0.362644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.353707 1.415866 0.000000 4 C 3.678807 2.390439 1.523388 0.000000 5 C 4.892476 3.765776 2.541608 1.531716 0.000000 6 H 5.802049 4.564620 3.492501 2.179088 1.095189 7 H 5.084949 4.108255 2.815702 2.185710 1.096976 8 H 5.084949 4.108255 2.815702 2.185710 1.096976 9 H 3.935147 2.607746 2.140509 1.097062 2.171296 10 H 3.935147 2.607746 2.140509 1.097062 2.171296 11 H 2.621162 2.076071 1.105307 2.171099 2.791449 12 H 2.621162 2.076071 1.105307 2.171099 2.791449 13 H 1.093485 2.024587 3.276256 4.414866 5.761867 14 H 1.102748 2.087917 2.656133 4.050033 5.098699 15 H 1.102748 2.087917 2.656133 4.050033 5.098699 6 7 8 9 10 6 H 0.000000 7 H 1.768878 0.000000 8 H 1.768878 1.770417 0.000000 9 H 2.514585 3.090553 2.537152 0.000000 10 H 2.514585 2.537152 3.090553 1.759120 0.000000 11 H 3.795271 2.615561 3.159724 3.065628 2.505080 12 H 3.795271 3.159724 2.615561 2.505080 3.065628 13 H 6.588687 6.013747 6.013747 4.520241 4.520241 14 H 6.060178 5.355741 5.052051 4.197215 4.556005 15 H 6.060178 5.052051 5.355741 4.556005 4.197215 11 12 13 14 15 11 H 0.000000 12 H 1.775119 0.000000 13 H 3.607007 3.607007 0.000000 14 H 3.020711 2.440403 1.786449 0.000000 15 H 2.440403 3.020711 1.786449 1.785305 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334416 -0.638415 0.000000 2 8 0 1.270782 0.286652 0.000000 3 6 0 0.000000 -0.337681 0.000000 4 6 0 -1.076169 0.740545 0.000000 5 6 0 -2.492798 0.158035 0.000000 6 1 0 -3.244750 0.954280 0.000000 7 1 0 -2.669892 -0.465182 -0.885208 8 1 0 -2.669892 -0.465182 0.885208 9 1 0 -0.927646 1.379184 0.879560 10 1 0 -0.927646 1.379184 -0.879560 11 1 0 -0.107050 -0.987667 -0.887559 12 1 0 -0.107050 -0.987667 0.887559 13 1 0 3.264794 -0.063867 0.000000 14 1 0 2.315093 -1.285603 0.892652 15 1 0 2.315093 -1.285603 -0.892652 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0810122 2.1033830 1.9993549 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1562301767 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.95D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/324162/Gau-3783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=15820399. 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) = -233.657912038 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=15777990. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 4.32D-15 2.78D-09 XBig12= 2.74D+01 1.88D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.32D-15 2.78D-09 XBig12= 1.57D+00 3.06D-01. 36 vectors produced by pass 2 Test12= 4.32D-15 2.78D-09 XBig12= 1.54D-02 2.41D-02. 36 vectors produced by pass 3 Test12= 4.32D-15 2.78D-09 XBig12= 3.23D-05 1.10D-03. 36 vectors produced by pass 4 Test12= 4.32D-15 2.78D-09 XBig12= 2.91D-08 2.45D-05. 16 vectors produced by pass 5 Test12= 4.32D-15 2.78D-09 XBig12= 1.77D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 4.32D-15 2.78D-09 XBig12= 8.88D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 199 with 36 vectors. Isotropic polarizability for W= 0.000000 48.10 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14136 -10.22462 -10.22283 -10.17846 -10.17628 Alpha occ. eigenvalues -- -1.02546 -0.77990 -0.70121 -0.63805 -0.58605 Alpha occ. eigenvalues -- -0.48114 -0.47954 -0.44983 -0.43369 -0.40463 Alpha occ. eigenvalues -- -0.38401 -0.35779 -0.33911 -0.33174 -0.31008 Alpha occ. eigenvalues -- -0.24955 Alpha virt. eigenvalues -- 0.09374 0.10038 0.14023 0.14092 0.15473 Alpha virt. eigenvalues -- 0.16636 0.17545 0.17937 0.18602 0.19627 Alpha virt. eigenvalues -- 0.20613 0.23732 0.24987 0.28367 0.51175 Alpha virt. eigenvalues -- 0.52202 0.53366 0.54929 0.56741 0.57631 Alpha virt. eigenvalues -- 0.61832 0.64474 0.67339 0.69604 0.77609 Alpha virt. eigenvalues -- 0.78086 0.82817 0.85725 0.86350 0.87548 Alpha virt. eigenvalues -- 0.89706 0.91242 0.91707 0.95394 0.95906 Alpha virt. eigenvalues -- 0.96934 0.97998 1.06332 1.14880 1.18011 Alpha virt. eigenvalues -- 1.35246 1.41207 1.42118 1.44735 1.49791 Alpha virt. eigenvalues -- 1.50156 1.59551 1.75325 1.84120 1.86458 Alpha virt. eigenvalues -- 1.95028 1.96022 1.97997 2.02936 2.07757 Alpha virt. eigenvalues -- 2.09550 2.10328 2.19624 2.22625 2.24899 Alpha virt. eigenvalues -- 2.32842 2.34317 2.39209 2.52070 2.52110 Alpha virt. eigenvalues -- 2.57065 2.67592 2.83611 2.97670 3.94397 Alpha virt. eigenvalues -- 4.15798 4.24097 4.31314 4.49127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873708 0.260528 -0.040323 0.005299 -0.000208 0.000002 2 O 0.260528 8.184589 0.245683 -0.043460 0.002600 -0.000048 3 C -0.040323 0.245683 4.822879 0.397105 -0.040444 0.003840 4 C 0.005299 -0.043460 0.397105 4.987670 0.347190 -0.025991 5 C -0.000208 0.002600 -0.040444 0.347190 5.080856 0.375557 6 H 0.000002 -0.000048 0.003840 -0.025991 0.375557 0.564978 7 H -0.000001 -0.000005 -0.004805 -0.034477 0.377284 -0.030781 8 H -0.000001 -0.000005 -0.004805 -0.034477 0.377284 -0.030781 9 H -0.000023 0.003211 -0.037237 0.373413 -0.034230 -0.003008 10 H -0.000023 0.003211 -0.037237 0.373413 -0.034230 -0.003008 11 H -0.006440 -0.041778 0.352896 -0.040719 0.000112 -0.000122 12 H -0.006440 -0.041778 0.352896 -0.040719 0.000112 -0.000122 13 H 0.385204 -0.033768 0.006086 -0.000266 0.000002 0.000000 14 H 0.359312 -0.038600 -0.008865 0.000000 0.000015 0.000000 15 H 0.359312 -0.038600 -0.008865 0.000000 0.000015 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 -0.000023 -0.000023 -0.006440 -0.006440 2 O -0.000005 -0.000005 0.003211 0.003211 -0.041778 -0.041778 3 C -0.004805 -0.004805 -0.037237 -0.037237 0.352896 0.352896 4 C -0.034477 -0.034477 0.373413 0.373413 -0.040719 -0.040719 5 C 0.377284 0.377284 -0.034230 -0.034230 0.000112 0.000112 6 H -0.030781 -0.030781 -0.003008 -0.003008 -0.000122 -0.000122 7 H 0.577096 -0.033287 0.005050 -0.004406 0.004972 -0.000525 8 H -0.033287 0.577096 -0.004406 0.005050 -0.000525 0.004972 9 H 0.005050 -0.004406 0.589850 -0.038068 0.006685 -0.007982 10 H -0.004406 0.005050 -0.038068 0.589850 -0.007982 0.006685 11 H 0.004972 -0.000525 0.006685 -0.007982 0.672041 -0.063109 12 H -0.000525 0.004972 -0.007982 0.006685 -0.063109 0.672041 13 H 0.000000 0.000000 0.000003 0.000003 -0.000148 -0.000148 14 H 0.000000 -0.000001 -0.000058 0.000045 -0.002829 0.014389 15 H -0.000001 0.000000 0.000045 -0.000058 0.014389 -0.002829 13 14 15 1 C 0.385204 0.359312 0.359312 2 O -0.033768 -0.038600 -0.038600 3 C 0.006086 -0.008865 -0.008865 4 C -0.000266 0.000000 0.000000 5 C 0.000002 0.000015 0.000015 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000001 8 H 0.000000 -0.000001 0.000000 9 H 0.000003 -0.000058 0.000045 10 H 0.000003 0.000045 -0.000058 11 H -0.000148 -0.002829 0.014389 12 H -0.000148 0.014389 -0.002829 13 H 0.555451 -0.034361 -0.034361 14 H -0.034361 0.636511 -0.052649 15 H -0.034361 -0.052649 0.636511 Mulliken charges: 1 1 C -0.189905 2 O -0.461778 3 C 0.001198 4 C -0.263978 5 C -0.451916 6 H 0.149485 7 H 0.143888 8 H 0.143888 9 H 0.146757 10 H 0.146757 11 H 0.112558 12 H 0.112558 13 H 0.156302 14 H 0.127094 15 H 0.127094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220584 2 O -0.461778 3 C 0.226314 4 C 0.029536 5 C -0.014656 APT charges: 1 1 C 0.555554 2 O -0.765371 3 C 0.575440 4 C 0.099545 5 C 0.090093 6 H -0.030993 7 H -0.028772 8 H -0.028772 9 H -0.040260 10 H -0.040260 11 H -0.098604 12 H -0.098604 13 H -0.032325 14 H -0.078334 15 H -0.078334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.366560 2 O -0.765371 3 C 0.378231 4 C 0.019025 5 C 0.001555 Electronic spatial extent (au): = 649.5010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2205 Y= -1.0611 Z= 0.0000 Tot= 1.0837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8800 YY= -33.2318 ZZ= -32.9283 XY= -2.1248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4667 YY= -0.8851 ZZ= -0.5816 XY= -2.1248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3274 YYY= 1.8131 ZZZ= 0.0000 XYY= 1.1684 XXY= -1.0138 XXZ= 0.0000 XZZ= 1.2346 YZZ= -0.0444 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.5223 YYYY= -118.4269 ZZZZ= -60.5066 XXXY= 49.7580 XXXZ= 0.0000 YYYX= 54.6610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.3736 XXZZ= -126.7176 YYZZ= -27.9721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.7347 N-N= 1.881562301767D+02 E-N=-9.194849246646D+02 KE= 2.314408078916D+02 Symmetry A' KE= 2.188601082771D+02 Symmetry A" KE= 1.258069961456D+01 Exact polarizability: 57.276 -2.585 44.060 0.000 0.000 42.967 Approx polarizability: 63.203 -0.113 60.913 0.000 0.000 59.587 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.1532 -4.9510 -3.4710 0.0008 0.0011 0.0015 Low frequencies --- 104.8820 115.5702 193.9819 Diagonal vibrational polarizability: 5.6739403 1.9442335 9.7001065 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 -- 104.6519 115.5232 193.9818 Red. masses -- 2.4589 1.7687 2.6237 Frc consts -- 0.0159 0.0139 0.0582 IR Inten -- 0.8904 2.3831 1.3916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 -0.03 0.12 0.16 0.00 2 8 0.00 0.00 -0.11 0.00 0.00 0.15 -0.07 -0.07 0.00 3 6 0.00 0.00 -0.24 0.00 0.00 -0.07 -0.02 -0.19 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.15 0.04 -0.12 0.00 5 6 0.00 0.00 0.13 0.00 0.00 0.10 -0.08 0.18 0.00 6 1 0.00 0.00 0.31 0.00 0.00 -0.04 0.12 0.37 0.00 7 1 -0.12 0.09 0.09 -0.07 -0.22 0.27 -0.24 0.23 0.00 8 1 0.12 -0.09 0.09 0.07 0.22 0.27 -0.24 0.23 0.00 9 1 0.12 -0.11 0.06 0.09 0.13 -0.26 0.15 -0.14 -0.01 10 1 -0.12 0.11 0.06 -0.09 -0.13 -0.26 0.15 -0.14 0.01 11 1 0.00 0.17 -0.36 0.12 0.06 -0.13 0.01 -0.19 -0.01 12 1 0.00 -0.17 -0.36 -0.12 -0.06 -0.13 0.01 -0.19 0.01 13 1 0.00 0.00 0.30 0.00 0.00 0.28 -0.01 0.37 0.00 14 1 -0.17 0.12 0.28 -0.11 -0.31 -0.26 0.27 0.16 0.00 15 1 0.17 -0.12 0.28 0.11 0.31 -0.26 0.27 0.16 0.00 4 5 6 A" A" A' Frequencies -- 239.3486 244.6880 408.6215 Red. masses -- 1.1909 1.1689 2.9509 Frc consts -- 0.0402 0.0412 0.2903 IR Inten -- 2.7493 0.8896 2.8668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.08 0.00 2 8 0.00 0.00 -0.09 0.00 0.00 0.06 0.16 0.14 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.01 0.15 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 -0.09 -0.16 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.22 0.04 0.00 6 1 0.00 0.00 0.22 0.00 0.00 0.57 0.02 0.27 0.00 7 1 -0.07 0.18 -0.12 -0.24 0.38 -0.20 -0.41 0.10 -0.01 8 1 0.07 -0.18 -0.12 0.24 -0.38 -0.20 -0.41 0.10 0.01 9 1 -0.02 0.04 -0.03 0.03 0.07 -0.15 -0.13 -0.13 -0.01 10 1 0.02 -0.04 -0.03 -0.03 -0.07 -0.15 -0.13 -0.13 0.01 11 1 -0.07 -0.13 0.18 0.06 -0.04 0.03 0.28 0.01 0.00 12 1 0.07 0.13 0.18 -0.06 0.04 0.03 0.28 0.01 0.00 13 1 0.00 0.00 0.54 0.00 0.00 -0.22 0.14 -0.31 0.00 14 1 -0.33 -0.27 -0.19 0.15 0.09 0.06 -0.16 -0.08 0.00 15 1 0.33 0.27 -0.19 -0.15 -0.09 0.06 -0.16 -0.08 0.00 7 8 9 A' A" A" Frequencies -- 438.7516 773.8720 911.9332 Red. masses -- 3.3565 1.0781 1.1261 Frc consts -- 0.3807 0.3804 0.5517 IR Inten -- 0.5780 1.5057 1.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.11 -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 -0.06 0.11 0.00 0.00 0.00 0.02 0.00 0.00 0.08 4 6 -0.16 0.14 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 -0.16 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 6 1 -0.24 -0.11 0.00 0.00 0.00 -0.12 0.00 0.00 0.19 7 1 -0.09 -0.05 0.00 0.25 0.15 -0.13 -0.34 -0.16 0.13 8 1 -0.09 -0.05 0.00 -0.25 -0.15 -0.13 0.34 0.16 0.13 9 1 -0.26 0.16 0.00 0.12 0.45 -0.28 -0.37 0.09 0.00 10 1 -0.26 0.16 0.00 -0.12 -0.45 -0.28 0.37 -0.09 0.00 11 1 -0.19 0.12 0.00 -0.11 0.26 -0.15 -0.13 0.36 -0.17 12 1 -0.19 0.12 0.00 0.11 -0.26 -0.15 0.13 -0.36 -0.17 13 1 0.14 0.18 0.00 0.00 0.00 0.01 0.00 0.00 0.02 14 1 0.43 -0.04 0.01 -0.01 0.01 0.01 -0.03 0.02 0.01 15 1 0.43 -0.04 -0.01 0.01 -0.01 0.01 0.03 -0.02 0.01 10 11 12 A' A' A' Frequencies -- 915.8411 986.5581 1060.1944 Red. masses -- 1.6484 4.5859 2.5497 Frc consts -- 0.8146 2.6298 1.6885 IR Inten -- 5.6340 23.9883 2.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.23 -0.12 0.00 0.05 -0.03 0.00 2 8 -0.02 -0.04 0.00 0.02 0.26 0.00 -0.01 0.06 0.00 3 6 -0.03 0.15 0.00 -0.32 -0.11 0.00 -0.12 0.07 0.00 4 6 -0.01 -0.11 0.00 -0.13 -0.10 0.00 0.26 0.02 0.00 5 6 0.12 -0.05 0.00 0.15 0.07 0.00 -0.15 -0.14 0.00 6 1 0.61 0.41 0.00 0.10 0.02 0.00 0.02 0.03 0.00 7 1 -0.25 0.12 -0.04 0.23 0.05 0.00 -0.35 -0.07 -0.01 8 1 -0.25 0.12 0.04 0.23 0.05 0.00 -0.35 -0.07 0.01 9 1 -0.24 -0.05 0.00 -0.01 -0.15 0.01 0.45 -0.03 0.01 10 1 -0.24 -0.05 0.00 -0.01 -0.15 -0.01 0.45 -0.03 -0.01 11 1 -0.14 0.16 0.00 -0.26 -0.08 -0.01 -0.27 0.13 -0.02 12 1 -0.14 0.16 0.00 -0.26 -0.08 0.01 -0.27 0.13 0.02 13 1 -0.08 0.11 0.00 0.42 -0.43 0.00 0.08 -0.07 0.00 14 1 0.08 0.00 0.01 0.02 -0.11 -0.01 0.02 -0.02 0.00 15 1 0.08 0.00 -0.01 0.02 -0.11 0.01 0.02 -0.02 0.00 13 14 15 A' A' A" Frequencies -- 1137.9995 1174.0218 1182.7131 Red. masses -- 1.9197 5.5629 1.3024 Frc consts -- 1.4647 4.5176 1.0734 IR Inten -- 15.7810 142.6824 0.1772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.21 0.25 0.00 0.00 0.00 0.12 2 8 0.06 -0.01 0.00 0.38 -0.14 0.00 0.00 0.00 -0.03 3 6 -0.01 -0.17 0.00 -0.25 0.03 0.00 0.00 0.00 -0.08 4 6 0.00 0.17 0.00 -0.01 -0.14 0.00 0.00 0.00 0.07 5 6 0.03 -0.10 0.00 0.00 0.06 0.00 0.00 0.00 -0.04 6 1 0.36 0.22 0.00 -0.18 -0.11 0.00 0.00 0.00 0.08 7 1 -0.30 0.07 -0.05 0.21 -0.04 0.03 -0.12 -0.08 0.04 8 1 -0.30 0.07 0.05 0.21 -0.04 -0.03 0.12 0.08 0.04 9 1 -0.24 0.20 0.02 0.19 -0.21 0.01 -0.03 0.15 -0.04 10 1 -0.24 0.20 -0.02 0.19 -0.21 -0.01 0.03 -0.15 -0.04 11 1 -0.05 -0.16 0.00 -0.28 0.10 -0.01 -0.22 -0.18 0.07 12 1 -0.05 -0.16 0.00 -0.28 0.10 0.01 0.22 0.18 0.07 13 1 0.26 -0.31 0.00 0.04 -0.11 0.00 0.00 0.00 -0.23 14 1 -0.26 0.04 -0.04 -0.23 0.14 -0.04 0.38 -0.39 -0.15 15 1 -0.26 0.04 0.04 -0.23 0.14 0.04 -0.38 0.39 -0.15 16 17 18 A" A' A" Frequencies -- 1214.5346 1242.1674 1282.9789 Red. masses -- 1.5668 1.7290 1.2189 Frc consts -- 1.3617 1.5719 1.1821 IR Inten -- 5.2677 38.6826 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.12 -0.09 0.00 0.00 0.00 0.01 2 8 0.00 0.00 -0.08 0.10 0.08 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.12 -0.07 -0.09 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.12 -0.01 0.07 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.08 0.01 -0.04 0.00 0.00 0.00 -0.09 6 1 0.00 0.00 -0.15 0.12 0.07 0.00 0.00 0.00 0.16 7 1 0.22 0.14 -0.07 -0.10 0.03 -0.03 -0.20 -0.15 0.06 8 1 -0.22 -0.14 -0.07 -0.10 0.03 0.03 0.20 0.15 0.06 9 1 -0.04 -0.24 0.07 0.01 0.05 0.01 0.37 0.09 -0.04 10 1 0.04 0.24 0.07 0.01 0.05 -0.01 -0.37 -0.09 -0.04 11 1 0.23 0.30 -0.13 0.13 -0.09 -0.01 0.51 0.05 -0.04 12 1 -0.23 -0.30 -0.13 0.13 -0.09 0.01 -0.51 -0.05 -0.04 13 1 0.00 0.00 -0.15 -0.48 0.49 0.00 0.00 0.00 -0.02 14 1 0.26 -0.28 -0.12 0.43 -0.01 0.08 0.02 -0.03 -0.02 15 1 -0.26 0.28 -0.12 0.43 -0.01 -0.08 -0.02 0.03 -0.02 19 20 21 A" A' A' Frequencies -- 1329.1053 1351.8742 1441.8081 Red. masses -- 1.0858 1.3912 1.3022 Frc consts -- 1.1301 1.4980 1.5950 IR Inten -- 0.1002 6.4547 2.3893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.01 0.02 0.04 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.06 0.03 -0.05 0.00 0.05 -0.02 0.00 4 6 0.00 0.00 -0.04 0.15 -0.05 0.00 -0.07 0.00 0.00 5 6 0.00 0.00 -0.04 -0.02 0.06 0.00 0.13 0.04 0.00 6 1 0.00 0.00 0.03 -0.23 -0.13 0.00 -0.33 -0.38 0.00 7 1 -0.09 -0.05 0.02 0.03 -0.09 0.08 -0.51 -0.03 0.15 8 1 0.09 0.05 0.02 0.03 -0.09 -0.08 -0.51 -0.03 -0.15 9 1 0.49 -0.20 0.02 -0.54 0.10 0.01 0.16 -0.04 -0.01 10 1 -0.49 0.20 0.02 -0.54 0.10 -0.01 0.16 -0.04 0.01 11 1 -0.42 0.16 -0.01 -0.34 0.05 -0.02 -0.19 0.07 -0.03 12 1 0.42 -0.16 -0.01 -0.34 0.05 0.02 -0.19 0.07 0.03 13 1 0.00 0.00 0.01 -0.08 0.07 0.00 -0.05 0.07 0.00 14 1 0.01 0.00 0.00 0.04 0.03 0.03 -0.05 0.04 0.03 15 1 -0.01 0.00 0.00 0.04 0.03 -0.03 -0.05 0.04 -0.03 22 23 24 A' A' A" Frequencies -- 1447.8430 1504.9310 1514.7316 Red. masses -- 1.3454 1.1729 1.0480 Frc consts -- 1.6616 1.5652 1.4167 IR Inten -- 25.7535 1.5919 4.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 -0.04 0.00 0.00 0.00 -0.06 2 8 0.02 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 3 6 0.13 -0.05 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 4 6 -0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.20 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.22 0.09 -0.13 -0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.22 0.09 0.13 -0.01 -0.02 -0.02 0.00 0.00 0.00 9 1 0.21 -0.01 -0.03 -0.05 0.00 0.01 0.00 0.00 0.00 10 1 0.21 -0.01 0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 11 1 -0.52 0.09 -0.03 0.09 -0.18 0.12 0.00 0.00 0.00 12 1 -0.52 0.09 0.03 0.09 -0.18 -0.12 0.00 0.00 0.00 13 1 -0.13 0.18 0.00 -0.29 0.55 0.00 0.00 0.00 0.73 14 1 -0.11 0.11 0.08 -0.49 0.04 0.03 0.47 0.11 0.07 15 1 -0.11 0.11 -0.08 -0.49 0.04 -0.03 -0.47 -0.11 0.07 25 26 27 A' A" A' Frequencies -- 1522.4008 1532.1109 1533.4137 Red. masses -- 1.0581 1.0403 1.0643 Frc consts -- 1.4449 1.4388 1.4745 IR Inten -- 1.9277 6.2415 5.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 6 0.02 0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 6 1 -0.13 -0.13 0.00 0.00 0.00 0.71 0.13 0.14 0.00 7 1 0.01 0.28 -0.20 0.43 -0.24 0.05 0.02 -0.23 0.17 8 1 0.01 0.28 0.20 -0.43 0.24 0.05 0.02 -0.23 -0.17 9 1 -0.12 -0.43 0.35 -0.03 -0.02 0.00 0.03 0.01 0.00 10 1 -0.12 -0.43 -0.35 0.03 0.02 0.00 0.03 0.01 0.00 11 1 0.02 0.13 -0.09 -0.02 0.00 0.00 0.01 0.25 -0.20 12 1 0.02 0.13 0.09 0.02 0.00 0.00 0.01 0.25 0.20 13 1 -0.03 0.06 0.00 0.00 0.00 0.00 -0.10 0.20 0.00 14 1 -0.03 -0.09 -0.07 0.00 0.00 0.00 -0.07 -0.41 -0.31 15 1 -0.03 -0.09 0.07 0.00 0.00 0.00 -0.07 -0.41 0.31 28 29 30 A' A' A' Frequencies -- 1539.4713 1561.0373 2954.5064 Red. masses -- 1.0730 1.0941 1.0528 Frc consts -- 1.4983 1.5708 5.4145 IR Inten -- 7.0256 0.9404 41.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 2 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.04 0.06 0.00 -0.01 -0.06 0.00 4 6 -0.01 0.06 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.19 0.21 0.00 0.04 0.04 0.00 0.00 0.01 0.00 7 1 0.01 -0.37 0.27 -0.01 -0.09 0.07 0.00 -0.01 -0.02 8 1 0.01 -0.37 -0.27 -0.01 -0.09 -0.07 0.00 -0.01 0.02 9 1 -0.02 -0.28 0.23 0.01 -0.15 0.12 0.00 -0.01 -0.02 10 1 -0.02 -0.28 -0.23 0.01 -0.15 -0.12 0.00 -0.01 0.02 11 1 0.03 0.04 -0.04 -0.20 -0.42 0.35 0.06 0.38 0.57 12 1 0.03 0.04 0.04 -0.20 -0.42 -0.35 0.06 0.38 -0.57 13 1 0.04 -0.07 0.00 0.01 -0.03 0.00 0.05 0.04 0.00 14 1 0.00 0.26 0.19 0.11 -0.24 -0.18 -0.01 -0.09 0.14 15 1 0.00 0.26 -0.19 0.11 -0.24 0.18 -0.01 -0.09 -0.14 31 32 33 A" A' A" Frequencies -- 2979.3907 2985.2939 3024.6138 Red. masses -- 1.1065 1.0386 1.1048 Frc consts -- 5.7873 5.4532 5.9548 IR Inten -- 68.5054 79.2267 73.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.09 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.09 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.01 0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.05 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.06 -0.41 -0.56 -0.02 -0.09 -0.13 0.00 0.01 0.01 12 1 0.06 0.41 -0.56 -0.02 -0.09 0.13 0.00 -0.01 0.01 13 1 0.00 0.00 0.00 0.20 0.13 0.00 0.00 0.00 0.02 14 1 -0.01 0.01 -0.01 -0.02 -0.37 0.55 0.03 0.42 -0.57 15 1 0.01 -0.01 -0.01 -0.02 -0.37 -0.55 -0.03 -0.42 -0.57 34 35 36 A' A' A" Frequencies -- 3044.6611 3052.8599 3084.7507 Red. masses -- 1.0374 1.0588 1.1037 Frc consts -- 5.6662 5.8139 6.1879 IR Inten -- 23.1470 32.6054 4.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.01 0.00 -0.01 -0.07 0.00 0.00 0.00 0.08 5 6 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 6 1 0.30 -0.33 0.00 0.11 -0.13 0.00 0.00 0.00 -0.01 7 1 0.09 0.35 0.51 0.01 0.04 0.06 0.06 0.22 0.31 8 1 0.09 0.35 -0.51 0.01 0.04 -0.06 -0.06 -0.22 0.31 9 1 -0.02 -0.06 -0.09 0.09 0.39 0.57 -0.08 -0.35 -0.47 10 1 -0.02 -0.06 0.09 0.09 0.39 -0.57 0.08 0.35 -0.47 11 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 -0.04 -0.05 12 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.04 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 3111.3596 3119.3447 3132.2704 Red. masses -- 1.1038 1.1011 1.0960 Frc consts -- 6.2954 6.3125 6.3356 IR Inten -- 69.4353 36.3969 36.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.08 -0.04 0.08 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.60 -0.64 0.00 0.00 0.00 0.00 7 1 -0.09 -0.34 -0.47 -0.06 -0.17 -0.27 0.00 0.00 0.00 8 1 0.09 0.34 -0.47 -0.06 -0.17 0.27 0.00 0.00 0.00 9 1 -0.05 -0.22 -0.30 -0.01 -0.04 -0.06 0.00 0.00 0.00 10 1 0.05 0.22 -0.30 -0.01 -0.04 0.06 0.00 0.00 0.00 11 1 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.82 0.52 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.13 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.873020 858.018355 902.661768 X 0.985801 0.167921 0.000000 Y -0.167921 0.985801 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.96374 0.10095 0.09595 Rotational constants (GHZ): 20.08101 2.10338 1.99935 Zero-point vibrational energy 361249.3 (Joules/Mol) 86.34064 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.57 166.21 279.10 344.37 352.05 (Kelvin) 587.91 631.26 1113.43 1312.07 1317.69 1419.44 1525.38 1637.33 1689.15 1701.66 1747.44 1787.20 1845.92 1912.28 1945.04 2074.44 2083.12 2165.26 2179.36 2190.39 2204.36 2206.24 2214.95 2245.98 4250.87 4286.67 4295.17 4351.74 4380.58 4392.38 4438.26 4476.55 4488.04 4506.63 Zero-point correction= 0.137593 (Hartree/Particle) Thermal correction to Energy= 0.144415 Thermal correction to Enthalpy= 0.145359 Thermal correction to Gibbs Free Energy= 0.107492 Sum of electronic and zero-point Energies= -233.520319 Sum of electronic and thermal Energies= -233.513497 Sum of electronic and thermal Enthalpies= -233.512553 Sum of electronic and thermal Free Energies= -233.550420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.622 22.581 79.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.746 Vibrational 88.844 16.619 15.129 Vibration 1 0.605 1.946 3.366 Vibration 2 0.608 1.937 3.174 Vibration 3 0.635 1.848 2.189 Vibration 4 0.657 1.780 1.808 Vibration 5 0.660 1.772 1.769 Vibration 6 0.773 1.452 0.931 Vibration 7 0.799 1.386 0.831 Q Log10(Q) Ln(Q) Total Bot 0.360708D-49 -49.442844 -113.846355 Total V=0 0.700183D+14 13.845212 31.879778 Vib (Bot) 0.152418D-61 -61.816962 -142.338816 Vib (Bot) 1 0.195925D+01 0.292089 0.672561 Vib (Bot) 2 0.177078D+01 0.248164 0.571418 Vib (Bot) 3 0.103024D+01 0.012938 0.029792 Vib (Bot) 4 0.819470D+00 -0.086467 -0.199097 Vib (Bot) 5 0.799625D+00 -0.097114 -0.223613 Vib (Bot) 6 0.433419D+00 -0.363092 -0.836049 Vib (Bot) 7 0.394398D+00 -0.404065 -0.930395 Vib (V=0) 0.295865D+02 1.471093 3.387317 Vib (V=0) 1 0.252204D+01 0.401752 0.925069 Vib (V=0) 2 0.234001D+01 0.369218 0.850156 Vib (V=0) 3 0.164516D+01 0.216209 0.497839 Vib (V=0) 4 0.145996D+01 0.164342 0.378412 Vib (V=0) 5 0.144308D+01 0.159290 0.366780 Vib (V=0) 6 0.116170D+01 0.065096 0.149888 Vib (V=0) 7 0.113683D+01 0.055695 0.128242 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.944435D+05 4.975172 11.455757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056928 0.000000000 -0.000008494 2 8 0.000048697 0.000000000 0.000075844 3 6 0.000004891 0.000000000 -0.000063445 4 6 0.000020605 0.000000000 0.000042740 5 6 -0.000026261 0.000000000 -0.000027805 6 1 0.000005236 0.000000000 0.000002614 7 1 -0.000002760 -0.000003932 -0.000004297 8 1 -0.000002760 0.000003932 -0.000004297 9 1 -0.000009074 0.000008213 -0.000009361 10 1 -0.000009074 -0.000008213 -0.000009361 11 1 -0.000033284 -0.000002664 0.000006363 12 1 -0.000033284 0.000002664 0.000006363 13 1 0.000006024 0.000000000 0.000022347 14 1 -0.000012942 -0.000000255 -0.000014606 15 1 -0.000012942 0.000000255 -0.000014606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075844 RMS 0.000022804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105493 RMS 0.000019388 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 --- 0.00210 0.00276 0.00600 0.00624 0.03531 Eigenvalues --- 0.04039 0.04759 0.04773 0.05120 0.06332 Eigenvalues --- 0.06972 0.09118 0.09164 0.10430 0.10465 Eigenvalues --- 0.12630 0.13589 0.13860 0.14172 0.16415 Eigenvalues --- 0.17917 0.18316 0.18946 0.22806 0.24455 Eigenvalues --- 0.29082 0.30580 0.30829 0.31311 0.31767 Eigenvalues --- 0.32681 0.33125 0.33525 0.33758 0.34055 Eigenvalues --- 0.34466 0.34696 0.38282 0.41714 Angle between quadratic step and forces= 44.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016322 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.98D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00002 0.00000 0.00005 0.00005 2.66387 R2 2.06639 -0.00001 0.00000 -0.00002 -0.00002 2.06636 R3 2.08389 0.00000 0.00000 0.00000 0.00000 2.08389 R4 2.08389 0.00000 0.00000 0.00000 0.00000 2.08389 R5 2.67560 -0.00011 0.00000 -0.00022 -0.00022 2.67538 R6 2.87879 -0.00001 0.00000 0.00006 0.00006 2.87885 R7 2.08873 -0.00002 0.00000 -0.00006 -0.00006 2.08867 R8 2.08873 -0.00002 0.00000 -0.00006 -0.00006 2.08867 R9 2.89452 -0.00004 0.00000 -0.00016 -0.00016 2.89437 R10 2.07315 0.00001 0.00000 0.00002 0.00002 2.07317 R11 2.07315 0.00001 0.00000 0.00002 0.00002 2.07317 R12 2.06961 0.00000 0.00000 0.00001 0.00001 2.06962 R13 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 R14 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 A1 1.87254 -0.00004 0.00000 -0.00022 -0.00022 1.87232 A2 1.95187 0.00003 0.00000 0.00014 0.00014 1.95202 A3 1.95187 0.00003 0.00000 0.00014 0.00014 1.95202 A4 1.89998 -0.00001 0.00000 -0.00006 -0.00006 1.89993 A5 1.89998 -0.00001 0.00000 -0.00006 -0.00006 1.89993 A6 1.88653 -0.00001 0.00000 0.00004 0.00004 1.88658 A7 1.96910 -0.00003 0.00000 -0.00006 -0.00006 1.96904 A8 1.89858 -0.00003 0.00000 -0.00016 -0.00016 1.89842 A9 1.92435 0.00000 0.00000 -0.00008 -0.00008 1.92427 A10 1.92435 0.00000 0.00000 -0.00008 -0.00008 1.92427 A11 1.92602 0.00001 0.00000 0.00002 0.00002 1.92604 A12 1.92602 0.00001 0.00000 0.00002 0.00002 1.92604 A13 1.86462 0.00001 0.00000 0.00030 0.00030 1.86491 A14 1.96512 -0.00003 0.00000 -0.00015 -0.00015 1.96497 A15 1.89271 0.00000 0.00000 -0.00012 -0.00012 1.89259 A16 1.89271 0.00000 0.00000 -0.00012 -0.00012 1.89259 A17 1.92474 0.00002 0.00000 0.00017 0.00017 1.92491 A18 1.92474 0.00002 0.00000 0.00017 0.00017 1.92491 A19 1.86041 0.00000 0.00000 0.00005 0.00004 1.86045 A20 1.93747 0.00001 0.00000 0.00014 0.00014 1.93761 A21 1.94482 -0.00001 0.00000 -0.00007 -0.00007 1.94476 A22 1.94482 -0.00001 0.00000 -0.00007 -0.00007 1.94476 A23 1.87780 0.00000 0.00000 -0.00001 -0.00001 1.87779 A24 1.87780 0.00000 0.00000 -0.00001 -0.00001 1.87779 A25 1.87795 0.00001 0.00000 0.00002 0.00002 1.87797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05935 -0.00002 0.00000 -0.00013 -0.00013 -1.05948 D3 1.05935 0.00002 0.00000 0.00013 0.00013 1.05948 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02736 -0.00001 0.00000 -0.00013 -0.00013 -1.02750 D6 1.02736 0.00001 0.00000 0.00013 0.00013 1.02750 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00686 0.00000 0.00000 0.00004 0.00004 -1.00682 D9 1.00686 0.00000 0.00000 -0.00004 -0.00004 1.00682 D10 1.02839 0.00001 0.00000 0.00019 0.00019 1.02858 D11 -3.12006 0.00002 0.00000 0.00023 0.00023 -3.11983 D12 -1.10635 0.00001 0.00000 0.00016 0.00016 -1.10619 D13 -1.02839 -0.00001 0.00000 -0.00019 -0.00019 -1.02858 D14 1.10635 -0.00001 0.00000 -0.00016 -0.00016 1.10619 D15 3.12006 -0.00002 0.00000 -0.00023 -0.00023 3.11983 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04892 0.00000 0.00000 0.00004 0.00004 -1.04889 D18 1.04892 0.00000 0.00000 -0.00004 -0.00004 1.04889 D19 1.02502 0.00001 0.00000 0.00013 0.00013 1.02515 D20 3.11769 0.00001 0.00000 0.00017 0.00017 3.11785 D21 -1.06766 0.00001 0.00000 0.00010 0.00010 -1.06756 D22 -1.02502 -0.00001 0.00000 -0.00013 -0.00013 -1.02515 D23 1.06766 -0.00001 0.00000 -0.00010 -0.00010 1.06756 D24 -3.11769 -0.00001 0.00000 -0.00017 -0.00017 -3.11785 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.126964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4159 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5234 -DE/DX = 0.0 ! ! R7 R(3,11) 1.1053 -DE/DX = 0.0 ! ! R8 R(3,12) 1.1053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5317 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0971 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(5,7) 1.097 -DE/DX = 0.0 ! ! R14 R(5,8) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,13) 107.2887 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.8341 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.8341 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.8611 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.8611 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.821 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.7805 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.2571 -DE/DX = 0.0 ! ! A10 A(2,3,12) 110.2571 -DE/DX = 0.0 ! ! A11 A(4,3,11) 110.3528 -DE/DX = 0.0 ! ! A12 A(4,3,12) 110.3528 -DE/DX = 0.0 ! ! A13 A(11,3,12) 106.8347 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.5931 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.4445 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.4445 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.2792 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.2792 -DE/DX = 0.0 ! ! A19 A(9,4,10) 106.5935 -DE/DX = 0.0 ! ! A20 A(4,5,6) 111.009 -DE/DX = 0.0 ! ! A21 A(4,5,7) 111.4301 -DE/DX = 0.0 ! ! A22 A(4,5,8) 111.4301 -DE/DX = 0.0 ! ! A23 A(6,5,7) 107.59 -DE/DX = 0.0 ! ! A24 A(6,5,8) 107.59 -DE/DX = 0.0 ! ! A25 A(7,5,8) 107.5986 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) -60.6961 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 60.6961 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,11) -58.8637 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 58.8637 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,9) -57.6888 -DE/DX = 0.0 ! ! D9 D(2,3,4,10) 57.6888 -DE/DX = 0.0 ! ! D10 D(11,3,4,5) 58.9223 -DE/DX = 0.0 ! ! D11 D(11,3,4,9) -178.7665 -DE/DX = 0.0 ! ! D12 D(11,3,4,10) -63.3889 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) -58.9223 -DE/DX = 0.0 ! ! D14 D(12,3,4,9) 63.3889 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) 178.7665 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -60.0988 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 60.0988 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 58.7291 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 178.6303 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -61.1721 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -58.7291 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 61.1721 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) -178.6303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H10O1\AVANAARTSEN\22-Jan-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\1-Methoxypropane\\0,1\C,0.0061899299,-0.0000000102,0.0787810516 \O,0.0966026648,0.0000000011,1.4855118485\C,1.4341710075,0.0000000207, 1.9498257118\C,1.4245182971,0.0000000316,3.4731832644\C,2.8349281029,0 .0000000531,4.0705928604\H,2.7977172894,0.0000000606,5.1651493756\H,3. 4025238367,-0.8852084114,3.7581865416\H,3.4025238152,0.885208527,3.758 1865288\H,0.8660541672,0.8795601878,3.8167467605\H,0.8660541886,-0.879 5601332,3.8167467732\H,1.9715348492,-0.8875594601,1.5687979382\H,1.971 5348276,0.8875595091,1.5687979253\H,-1.0565843636,-0.000000025,-0.1785 525632\H,0.4798663118,0.8926523638,-0.3626436641\H,0.4798663335,-0.892 6523791,-0.3626436512\\Version=EM64L-G09RevD.01\State=1-A'\HF=-233.657 912\RMSD=3.089e-09\RMSF=2.280e-05\ZeroPoint=0.1375926\Thermal=0.144415 2\Dipole=0.3577738,0.,-0.2319292\DipoleDeriv=0.3109212,0.,-0.0147227,0 .,0.4308413,0.,0.2045224,0.,0.9248986,-0.803994,0.,-0.3695018,0.,-0.41 32085,0.,-0.3276942,0.,-1.0789093,0.7609499,0.,0.3428512,0.,0.4821146, 0.,0.1780058,0.,0.4832543,0.0998171,0.,-0.0340769,0.,0.1456938,0.,-0.0 259549,0.,0.0531243,0.0987187,0.,0.016933,0.,0.1287907,0.,-0.0548875,0 .,0.0427693,0.0211873,0.,-0.0216499,0.,0.0685612,0.,-0.0362155,0.,-0.1 827269,-0.0394862,0.0736803,0.0025803,0.1015014,-0.0869646,-0.0452392, 0.0416647,-0.0685781,0.0401333,-0.0394862,-0.0736803,0.0025803,-0.1015 014,-0.0869646,0.0452392,0.0416647,0.0685781,0.0401333,-0.0396601,0.08 47518,0.0296246,0.0955892,-0.0752071,-0.0552096,0.0096258,-0.039215,-0 .0059135,-0.0396601,-0.0847518,0.0296246,-0.0955892,-0.0752071,0.05520 96,0.0096258,0.039215,-0.0059135,-0.0909263,0.0697891,-0.031097,0.1090 461,-0.1483656,-0.0629538,0.0427907,-0.0761546,-0.0565215,-0.0909262,- 0.0697891,-0.031097,-0.1090461,-0.1483656,0.0629538,0.0427907,0.076154 6,-0.0565215,-0.1484387,0.,-0.089389,0.,0.0672843,0.,-0.0626559,0.,-0. 0158211,0.0004918,-0.1021682,0.0836701,-0.066383,-0.1445014,0.1047543, -0.0316413,0.044494,-0.0909929,0.0004918,0.1021682,0.0836701,0.066383, -0.1445014,-0.1047543,-0.0316413,-0.044494,-0.0909929\Polar=48.0118532 ,0.0000001,42.9666653,6.579437,0.0000002,53.3240355\PG=CS [SG(C4H2O1), X(H8)]\NImag=0\\0.62306477,0.,0.55830966,0.00908889,0.,0.47900965,-0.0 9140372,0.,-0.02431358,0.38360000,0.,-0.06585097,0.,0.,0.10039883,0.01 923523,0.,-0.24027196,0.08045119,0.,0.44682905,-0.01245376,0.,-0.01718 521,-0.21951720,0.,-0.05168693,0.49988298,0.,-0.00384409,0.,0.,-0.0694 5320,0.,0.,0.58408779,-0.04673322,0.,-0.03091659,-0.00814148,0.,-0.097 75359,-0.03569067,0.,0.52855188,-0.00652293,0.,-0.00025566,-0.00850909 ,0.,-0.04765942,-0.07765377,0.,0.02411036,0.52804936,0.,-0.00088128,0. ,0.,0.00170025,0.,0.,-0.08444340,0.,0.,0.60483864,-0.00064060,0.,-0.00 078294,-0.00908129,0.,-0.01722939,0.01064221,0.,-0.19814267,-0.0323077 0,0.,0.49105690,0.00075067,0.,-0.00003750,0.00127419,0.,0.00241632,-0. 00162901,0.,-0.00791298,-0.17908963,0.,-0.03914765,0.49026363,0.,0.000 85159,0.,0.,0.00017149,0.,0.,-0.00070868,0.,0.,-0.08209272,0.,0.,0.572 32132,-0.00197771,0.,0.00079158,-0.00098141,0.,-0.00898013,-0.03393807 ,0.,-0.01143981,-0.03911474,0.,-0.09886798,-0.03320323,0.,0.56787495,- 0.00062338,0.,0.00029410,-0.00027091,0.,-0.00286762,-0.00608631,0.,0.0 0136049,0.00183582,0.,-0.03470149,-0.04824279,0.,0.01368879,0.05291550 ,0.,0.00002835,0.,0.,0.00050340,0.,0.,-0.00005945,0.,0.,-0.00126345,0. ,0.,-0.04948512,0.,0.,0.04805920,-0.00026624,0.,0.00049858,-0.00017954 ,0.,-0.00142055,-0.00269308,0.,0.00186288,0.00114778,0.,-0.01133641,0. 01278135,0.,-0.31472151,-0.01238243,0.,0.34061263,0.00007805,-0.000066 02,0.00001143,0.00045893,-0.00052531,-0.00012185,0.00025026,0.00096874 ,0.00182462,-0.01661109,0.02682329,0.00953603,-0.11540801,0.10582435,0 .03860290,-0.00122052,0.00063540,0.00080017,0.12668094,0.00006206,-0.0 0006804,-0.00002600,-0.00024887,0.00024655,0.00026875,-0.00002581,-0.0 0019522,-0.00057740,-0.00030356,0.00131199,0.00108840,0.10618210,-0.22 192212,-0.06110987,-0.00140720,0.00079409,0.00005927,-0.11808571,0.238 26526,0.00006720,-0.00002409,-0.00012818,0.00031230,-0.00023133,0.0000 1076,-0.00074087,0.00150033,0.00108134,-0.00634875,0.01206846,0.003759 32,0.03852155,-0.06114248,-0.07244730,0.01686908,-0.02837345,-0.008371 92,-0.04046188,0.06815374,0.07381889,0.00007805,0.00006602,0.00001143, 0.00045893,0.00052531,-0.00012185,0.00025026,-0.00096874,0.00182462,-0 .01661109,-0.02682329,0.00953603,-0.11540800,-0.10582435,0.03860290,-0 .00122052,-0.00063540,0.00080017,0.00967915,0.01377428,-0.00628279,0.1 2668093,-0.00006206,-0.00006804,0.00002600,0.00024887,0.00024655,-0.00 026875,0.00002581,-0.00019522,0.00057740,0.00030356,0.00131199,-0.0010 8840,-0.10618209,-0.22192212,0.06110987,0.00140720,0.00079409,-0.00005 927,-0.01377428,-0.02119763,0.00872625,0.11808571,0.23826526,0.0000672 0,0.00002409,-0.00012818,0.00031230,0.00023133,0.00001076,-0.00074087, -0.00150033,0.00108134,-0.00634875,-0.01206846,0.00375932,0.03852155,0 .06114248,-0.07244731,0.01686908,0.02837345,-0.00837192,-0.00628279,-0 .00872625,0.00271489,-0.04046188,-0.06815374,0.07381890,0.00011300,-0. 00015576,-0.00023470,0.00104036,-0.00058853,-0.00005394,-0.00150241,0. 00147083,0.00040014,-0.11317943,0.10237314,0.04177933,-0.01682745,0.02 553656,0.00918942,0.00135010,-0.00018302,-0.00008369,-0.00543805,-0.00 046456,-0.00280214,0.00112311,-0.00031977,0.00076645,0.12401114,-0.000 32058,0.00017255,0.00003835,-0.00064948,0.00042296,-0.00007429,0.00011 740,-0.00031645,0.00034688,0.10287158,-0.22125699,-0.06410428,-0.00101 779,0.00148685,0.00090958,0.00033619,0.00005351,0.00046849,-0.00071158 ,0.00161421,0.00009484,0.00037198,0.00082746,0.00026389,-0.11426055,0. 23594623,-0.00001366,0.00003941,-0.00027256,0.00026713,0.00117947,0.00 301863,0.01922291,-0.03142968,-0.01437779,0.04019019,-0.06244543,-0.07 373544,-0.00764702,0.01258819,0.00434076,0.00067245,0.00039130,0.00053 604,-0.00334042,-0.00015433,-0.00056816,0.00070883,-0.00037708,0.00026 547,-0.04336142,0.07066062,0.08218930,0.00011300,0.00015576,-0.0002347 0,0.00104036,0.00058853,-0.00005394,-0.00150241,-0.00147083,0.00040014 ,-0.11317943,-0.10237313,0.04177933,-0.01682745,-0.02553656,0.00918942 ,0.00135010,0.00018302,-0.00008369,0.00112311,0.00031977,0.00076645,-0 .00543805,0.00046456,-0.00280214,0.00916289,0.01347597,-0.00579515,0.1 2401114,0.00032058,0.00017255,-0.00003835,0.00064948,0.00042296,0.0000 7429,-0.00011740,-0.00031645,-0.00034688,-0.10287158,-0.22125699,0.064 10429,0.00101779,0.00148685,-0.00090958,-0.00033619,0.00005351,-0.0004 6849,-0.00037198,0.00082746,-0.00026389,0.00071158,0.00161421,-0.00009 484,-0.01347597,-0.02175625,0.00844331,0.11426055,0.23594624,-0.000013 66,-0.00003941,-0.00027256,0.00026713,-0.00117947,0.00301863,0.0192229 1,0.03142968,-0.01437779,0.04019019,0.06244543,-0.07373544,-0.00764702 ,-0.01258819,0.00434076,0.00067245,-0.00039130,0.00053604,0.00070883,0 .00037708,0.00026547,-0.00334042,0.00015433,-0.00056816,-0.00579515,-0 .00844331,0.00332091,-0.04336142,-0.07066062,0.08218930,0.00065840,0.0 0112300,0.00771211,-0.03789899,0.02888909,0.00095547,-0.09334476,0.079 22400,0.03581470,0.00061261,0.00091066,0.00135342,0.00058032,-0.000418 58,-0.00004129,0.00010570,-0.00017683,0.00005984,0.00036990,0.00010102 ,0.00010669,0.00005732,-0.00008747,-0.00000474,0.00042345,0.00011685,- 0.00059728,-0.00011746,0.00034524,-0.00013457,0.11801455,-0.00087641,0 .00100898,-0.00141460,0.00651440,0.00735887,0.00343045,0.08143004,-0.2 1338698,-0.06716998,-0.00034011,0.00034276,0.00084633,0.00010284,-0.00 003986,0.00000591,-0.00033172,0.00025737,-0.00003444,-0.00057401,0.000 29204,-0.00043789,0.00011657,0.00000199,0.00004991,-0.00006443,0.00169 646,0.00032237,-0.00010135,0.00113945,-0.00042394,-0.09729106,0.225454 02,-0.00167845,0.00323130,0.00382927,-0.00981833,0.00929156,0.00301918 ,0.03702613,-0.06662256,-0.08260545,0.01489221,-0.02916279,-0.01246118 ,0.00143088,-0.00055921,0.00130659,-0.00003317,0.00044423,0.00023880,- 0.00102123,0.00060626,-0.00005479,-0.00016973,0.00001297,-0.00010724,0 .00007146,0.00024892,-0.00686282,0.00006842,0.00050200,0.00171243,-0.0 3817535,0.07306071,0.08619788,0.00065840,-0.00112300,0.00771211,-0.037 89899,-0.02888909,0.00095547,-0.09334476,-0.07922399,0.03581470,0.0006 1261,-0.00091066,0.00135342,0.00058032,0.00041858,-0.00004129,0.000105 70,0.00017683,0.00005984,0.00005732,0.00008747,-0.00000474,0.00036990, -0.00010102,0.00010669,-0.00011746,-0.00034524,-0.00013457,0.00042345, -0.00011685,-0.00059728,0.00935732,0.01100608,-0.00402330,0.11801455,0 .00087641,0.00100898,0.00141460,-0.00651440,0.00735887,-0.00343045,-0. 08143003,-0.21338698,0.06716998,0.00034011,0.00034276,-0.00084633,-0.0 0010284,-0.00003986,-0.00000591,0.00033172,0.00025737,0.00003444,-0.00 011657,0.00000199,-0.00004991,0.00057401,0.00029204,0.00043789,0.00010 135,0.00113945,0.00042394,0.00006443,0.00169646,-0.00032237,-0.0110060 8,-0.02379980,0.01015646,0.09729106,0.22545403,-0.00167845,-0.00323130 ,0.00382927,-0.00981833,-0.00929156,0.00301918,0.03702613,0.06662256,- 0.08260545,0.01489221,0.02916279,-0.01246118,0.00143088,0.00055921,0.0 0130659,-0.00003317,-0.00044423,0.00023880,-0.00016973,-0.00001297,-0. 00010724,-0.00102123,-0.00060626,-0.00005479,0.00006842,-0.00050200,0. 00171243,0.00007146,-0.00024892,-0.00686282,-0.00402330,-0.01015645,0. 00522007,-0.03817534,-0.07306071,0.08619789,-0.31104528,0.,-0.05455550 ,0.00078492,0.,-0.00524844,0.00264143,0.,-0.00045588,-0.00017806,0.,0. 00035037,0.00009438,0.,-0.00013981,-0.00006631,0.,-0.00004534,-0.00001 098,0.00000237,0.00002395,-0.00001098,-0.00000237,0.00002395,0.0000156 9,-0.00002720,-0.00010291,0.00001569,0.00002720,-0.00010291,0.00014756 ,-0.00008222,0.00015717,0.00014756,0.00008222,0.00015717,0.33107028,0. ,-0.05304568,0.,0.,0.00033859,0.,0.,0.00017696,0.,0.,0.00060486,0.,0., -0.00001074,0.,0.,-0.00000252,0.,-0.00000037,0.00000335,-0.00000778,0. 00000037,0.00000335,0.00000778,0.00001003,-0.00001766,0.00009931,-0.00 001003,-0.00001766,-0.00009931,-0.00048529,0.00035171,-0.00008834,0.00 048529,0.00035171,0.00008834,0.,0.04837095,-0.04289492,0.,-0.05769634, -0.04186002,0.,-0.02033840,0.00250013,0.,-0.00585083,-0.00234095,0.,0. 00014753,0.00032802,0.,-0.00079840,-0.00026861,0.,-0.00015799,0.000014 07,0.00002099,0.00003845,0.00001407,-0.00002099,0.00003845,0.00004420, -0.00010514,0.00004608,0.00004420,0.00010514,0.00004608,-0.00027968,0. 00041874,0.00005059,-0.00027968,-0.00041874,0.00005059,0.06291666,0.,0 .07573719,-0.10173264,-0.08684874,0.03599339,0.00342061,0.00240400,0.0 0190016,0.00200474,0.00315545,-0.00130777,0.00021206,0.00009812,-0.000 22570,-0.00005559,-0.00000762,0.00008207,0.00003390,-0.00001192,0.0000 4244,0.00000465,-0.00000273,-0.00000972,-0.00001367,-0.00000938,-0.000 01633,-0.00002684,0.00000272,0.00002555,-0.00014810,-0.00003971,-0.000 09464,0.00004685,-0.00015662,0.00002906,0.00098722,-0.00064800,0.00124 423,-0.01180296,-0.02716624,0.01103125,0.09995617,-0.08700878,-0.21889 727,0.06780501,0.00233680,0.00806742,0.00768124,-0.00127028,0.00102068 ,-0.00131906,0.00052871,0.00037078,-0.00012514,-0.00004863,-0.00004844 ,0.00014013,0.00004923,0.00000483,0.00003257,-0.00000257,-0.00000158,- 0.00000112,0.00002336,0.00002766,0.00001166,-0.00002414,-0.00001019,-0 .00003601,-0.00004482,-0.00000213,-0.00029463,0.00004167,-0.00056605,- 0.00010823,0.00128623,-0.00011097,0.00101328,0.00066973,0.00144639,-0. 00146473,0.09634709,0.23158814,0.03371919,0.06580660,-0.07874452,0.011 29197,0.03015444,-0.03646609,0.00851764,0.00202130,0.00274627,-0.00052 348,-0.00021745,0.00001478,0.00008242,-0.00013591,-0.00012940,-0.00006 997,-0.00000933,-0.00007174,-0.00000631,0.00000980,0.00001543,-0.00009 385,-0.00002254,-0.00002693,0.00006571,0.00002557,0.00003366,-0.000054 09,-0.00017187,0.00035351,-0.00099480,-0.00002902,-0.00021462,-0.00175 122,-0.00153189,0.00073128,-0.00148925,-0.00579965,0.00434350,-0.04349 104,-0.08171751,0.10013494,-0.10173265,0.08684875,0.03599339,0.0034206 1,-0.00240400,0.00190016,0.00200474,-0.00315545,-0.00130777,0.00021206 ,-0.00009812,-0.00022570,-0.00005559,0.00000762,0.00008207,0.00003390, 0.00001192,0.00004244,-0.00001367,0.00000938,-0.00001633,0.00000465,0. 00000273,-0.00000972,-0.00014810,0.00003971,-0.00009464,-0.00002684,-0 .00000272,0.00002555,0.00098722,0.00064800,0.00124423,0.00004685,0.000 15662,0.00002906,-0.01180296,0.02716624,0.01103125,0.00711361,-0.01288 359,-0.00520293,0.09995617,0.08700878,-0.21889727,-0.06780501,-0.00233 680,0.00806742,-0.00768124,0.00127028,0.00102068,0.00131906,-0.0005287 1,0.00037078,0.00012514,0.00004863,-0.00004844,-0.00014013,-0.00004923 ,0.00000483,-0.00003257,-0.00002336,0.00002766,-0.00001166,0.00000257, -0.00000158,0.00000112,0.00004482,-0.00000213,0.00029463,0.00002414,-0 .00001019,0.00003601,-0.00128623,-0.00011097,-0.00101328,-0.00004167,- 0.00056605,0.00010823,-0.00066973,0.00144639,0.00146473,0.01288359,-0. 02288926,-0.00838254,-0.09634709,0.23158814,0.03371919,-0.06580659,-0. 07874452,0.01129197,-0.03015444,-0.03646609,0.00851764,-0.00202130,0.0 0274627,-0.00052348,0.00021745,0.00001478,0.00008242,0.00013591,-0.000 12940,-0.00006997,0.00000933,-0.00007174,-0.00009385,0.00002254,-0.000 02693,-0.00000631,-0.00000980,0.00001543,-0.00005409,0.00017187,0.0003 5351,0.00006571,-0.00002557,0.00003366,-0.00175122,0.00153189,0.000731 28,-0.00099480,0.00002902,-0.00021462,-0.00148925,0.00579965,0.0043435 0,-0.00520293,0.00838254,0.00727995,-0.04349104,0.08171751,0.10013494\ \-0.00005693,0.,0.00000849,-0.00004870,0.,-0.00007584,-0.00000489,0.,0 .00006345,-0.00002061,0.,-0.00004274,0.00002626,0.,0.00002781,-0.00000 524,0.,-0.00000261,0.00000276,0.00000393,0.00000430,0.00000276,-0.0000 0393,0.00000430,0.00000907,-0.00000821,0.00000936,0.00000907,0.0000082 1,0.00000936,0.00003328,0.00000266,-0.00000636,0.00003328,-0.00000266, -0.00000636,-0.00000602,0.,-0.00002235,0.00001294,0.00000026,0.0000146 1,0.00001294,-0.00000026,0.00001461\\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 15.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:28:55 2019.