Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378635/Gau-19602.inp" -scrdir="/scratch/webmo-13362/378635/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ------ C6H12O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 H 15 B16 14 A15 1 D14 0 H 15 B17 14 A16 1 D15 0 O 14 B18 1 A17 2 D16 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.54 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.275 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 120. A14 109.47122 A15 109.47122 A16 109.47122 A17 120. D1 120. D2 -120. D3 180. D4 -180. D5 -60. D6 60. D7 60. D8 180. D9 -60. D10 60. D11 -60. D12 180. D13 180. D14 -60. D15 60. D16 0. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.09 estimate D2E/DX2 ! ! R12 R(10,12) 1.09 estimate D2E/DX2 ! ! R13 R(10,13) 1.09 estimate D2E/DX2 ! ! R14 R(14,15) 1.54 estimate D2E/DX2 ! ! R15 R(14,19) 1.275 estimate D2E/DX2 ! ! R16 R(15,16) 1.09 estimate D2E/DX2 ! ! R17 R(15,17) 1.09 estimate D2E/DX2 ! ! R18 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(1,14,19) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A28 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A29 A(14,15,17) 109.4712 estimate D2E/DX2 ! ! A30 A(14,15,18) 109.4712 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A32 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A33 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(2,1,14,19) 0.0 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,19) 120.0 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 60.0 estimate D2E/DX2 ! ! D33 D(10,1,14,19) -120.0 estimate D2E/DX2 ! ! D34 D(1,14,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(1,14,15,17) -60.0 estimate D2E/DX2 ! ! D36 D(1,14,15,18) 60.0 estimate D2E/DX2 ! ! D37 D(19,14,15,16) 0.0 estimate D2E/DX2 ! ! D38 D(19,14,15,17) 120.0 estimate D2E/DX2 ! ! D39 D(19,14,15,18) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 1 0 0.725963 -1.257405 -1.603333 12 1 0 1.753625 -1.257405 -0.150000 13 1 0 0.212132 -2.147386 -0.150000 14 6 0 0.725963 1.257405 -0.513333 15 6 0 0.866665 1.501107 -2.027405 16 1 0 1.405040 2.433601 -2.196837 17 1 0 1.418017 0.676115 -2.478513 18 1 0 -0.123476 1.566096 -2.478513 19 8 0 1.210514 2.096671 0.315200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 H 2.163046 3.462461 3.737486 4.294772 3.737486 12 H 2.163046 2.740870 2.514809 3.737486 3.080996 13 H 2.163046 2.740870 3.080996 3.737486 2.514809 14 C 1.540000 2.514809 2.740870 2.740870 3.462461 15 C 2.667358 3.966208 4.210694 4.210694 4.803517 16 H 3.566881 4.675521 4.782909 4.782909 5.616018 17 H 2.934438 4.314667 4.450852 4.793574 5.038380 18 H 2.934438 4.314667 4.793574 4.450852 5.038380 19 O 2.441460 2.713210 2.636595 2.636595 3.796792 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 H 2.740870 2.514809 3.080996 3.737486 1.090000 12 H 3.462461 3.737486 3.737486 4.294772 1.090000 13 H 2.740870 3.080996 2.514809 3.737486 1.090000 14 C 2.514809 2.740870 3.462461 2.740870 2.514809 15 C 3.149857 2.794463 4.155065 3.452642 3.149857 16 H 4.113253 3.799594 5.157326 4.234923 4.113253 17 H 3.543393 3.075653 4.395970 4.113105 2.842423 18 H 2.842423 2.232348 3.853348 3.045177 3.543393 19 O 3.488708 3.894276 4.384655 3.429462 3.488708 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 C 2.740870 2.740870 3.462461 0.000000 15 C 2.794463 3.452642 4.155065 1.540000 0.000000 16 H 3.799594 4.234923 5.157326 2.163046 1.090000 17 H 2.232348 3.045177 3.853348 2.163046 1.090000 18 H 3.075653 4.113105 4.395970 2.163046 1.090000 19 O 3.894276 3.429462 4.384655 1.275000 2.441460 16 17 18 19 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 O 2.541985 3.140998 3.140998 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.590089 0.073458 0.000000 2 6 0 1.103423 1.525383 0.000000 3 1 0 0.740089 2.039214 -0.889981 4 1 0 0.740089 2.039214 0.889981 5 1 0 2.193423 1.525383 0.000000 6 6 0 1.103423 -0.652505 1.257405 7 1 0 0.740089 -1.680167 1.257405 8 1 0 2.193423 -0.652505 1.257405 9 1 0 0.740089 -0.138675 2.147386 10 6 0 1.103423 -0.652505 -1.257405 11 1 0 0.740089 -1.680167 -1.257405 12 1 0 0.740089 -0.138675 -2.147386 13 1 0 2.193423 -0.652505 -1.257405 14 6 0 -0.949911 0.073458 0.000000 15 6 0 -1.719911 -1.260222 0.000000 16 1 0 -2.791559 -1.061047 0.000000 17 1 0 -1.456587 -1.831793 -0.889981 18 1 0 -1.456587 -1.831793 0.889981 19 8 0 -1.587411 1.177640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1529283 2.2740560 1.8793515 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.1022453247 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.01D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 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") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=52999185. 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) = -311.088644132 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13360 -10.27589 -10.20590 -10.19217 -10.18467 Alpha occ. eigenvalues -- -10.18466 -10.16777 -1.00245 -0.82361 -0.73870 Alpha occ. eigenvalues -- -0.69714 -0.68382 -0.60803 -0.50056 -0.47263 Alpha occ. eigenvalues -- -0.45265 -0.45164 -0.43710 -0.41386 -0.40815 Alpha occ. eigenvalues -- -0.39406 -0.38508 -0.37222 -0.35072 -0.34584 Alpha occ. eigenvalues -- -0.32600 -0.32350 -0.23814 Alpha virt. eigenvalues -- -0.02262 0.07085 0.11867 0.12678 0.12875 Alpha virt. eigenvalues -- 0.14549 0.15451 0.15686 0.17891 0.19160 Alpha virt. eigenvalues -- 0.19591 0.20400 0.21091 0.22341 0.23608 Alpha virt. eigenvalues -- 0.24032 0.24664 0.30543 0.34518 0.48481 Alpha virt. eigenvalues -- 0.49852 0.50377 0.53370 0.55269 0.58130 Alpha virt. eigenvalues -- 0.58537 0.60366 0.63317 0.67363 0.68737 Alpha virt. eigenvalues -- 0.69039 0.72022 0.73324 0.80062 0.82496 Alpha virt. eigenvalues -- 0.82962 0.85254 0.88438 0.88663 0.88719 Alpha virt. eigenvalues -- 0.89590 0.89669 0.91931 0.93099 0.93729 Alpha virt. eigenvalues -- 0.93784 0.94887 0.98343 1.00300 1.01405 Alpha virt. eigenvalues -- 1.04233 1.06836 1.15151 1.17166 1.30143 Alpha virt. eigenvalues -- 1.33970 1.37729 1.44167 1.52286 1.57718 Alpha virt. eigenvalues -- 1.66062 1.66135 1.70287 1.72394 1.79475 Alpha virt. eigenvalues -- 1.79930 1.83455 1.86611 1.87156 1.91701 Alpha virt. eigenvalues -- 1.95801 1.96080 1.97247 2.10454 2.11040 Alpha virt. eigenvalues -- 2.11555 2.14257 2.17248 2.21333 2.25188 Alpha virt. eigenvalues -- 2.25197 2.26913 2.27163 2.33606 2.35264 Alpha virt. eigenvalues -- 2.44630 2.45789 2.53125 2.61616 2.69693 Alpha virt. eigenvalues -- 2.71013 2.75731 2.92732 2.96551 3.98277 Alpha virt. eigenvalues -- 4.11208 4.24020 4.29678 4.33287 4.45863 Alpha virt. eigenvalues -- 4.68240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093339 0.369430 -0.028542 -0.028542 -0.032348 0.359776 2 C 0.369430 5.112736 0.371640 0.371640 0.358238 -0.061021 3 H -0.028542 0.371640 0.551503 -0.023976 -0.030324 0.005757 4 H -0.028542 0.371640 -0.023976 0.551503 -0.030324 -0.004520 5 H -0.032348 0.358238 -0.030324 -0.030324 0.602116 -0.005059 6 C 0.359776 -0.061021 0.005757 -0.004520 -0.005059 5.157533 7 H -0.031416 0.006006 -0.000219 -0.000041 -0.000032 0.364528 8 H -0.027602 -0.004894 -0.000041 -0.000306 0.003548 0.371327 9 H -0.034608 -0.004663 -0.000046 0.004699 -0.000118 0.370856 10 C 0.359776 -0.061021 -0.004520 0.005757 -0.005059 -0.059488 11 H -0.031416 0.006006 -0.000041 -0.000219 -0.000032 -0.005064 12 H -0.034608 -0.004663 0.004699 -0.000046 -0.000118 0.006109 13 H -0.027602 -0.004894 -0.000306 -0.000041 0.003548 -0.006265 14 C 0.295429 -0.041672 -0.005440 -0.005440 0.005886 -0.043958 15 C -0.124020 0.006290 0.000128 0.000128 -0.000076 -0.001030 16 H 0.005357 -0.000130 -0.000004 -0.000004 0.000001 0.000019 17 H 0.002094 -0.000051 -0.000020 -0.000003 -0.000003 -0.000514 18 H 0.002094 -0.000051 -0.000003 -0.000020 -0.000003 0.000966 19 O -0.084077 0.003195 0.004788 0.004788 0.000819 0.000623 7 8 9 10 11 12 1 C -0.031416 -0.027602 -0.034608 0.359776 -0.031416 -0.034608 2 C 0.006006 -0.004894 -0.004663 -0.061021 0.006006 -0.004663 3 H -0.000219 -0.000041 -0.000046 -0.004520 -0.000041 0.004699 4 H -0.000041 -0.000306 0.004699 0.005757 -0.000219 -0.000046 5 H -0.000032 0.003548 -0.000118 -0.005059 -0.000032 -0.000118 6 C 0.364528 0.371327 0.370856 -0.059488 -0.005064 0.006109 7 H 0.577262 -0.027124 -0.029679 -0.005064 0.004356 -0.000085 8 H -0.027124 0.557344 -0.027616 -0.006265 -0.000156 -0.000033 9 H -0.029679 -0.027616 0.559691 0.006109 -0.000085 -0.000211 10 C -0.005064 -0.006265 0.006109 5.157533 0.364528 0.370856 11 H 0.004356 -0.000156 -0.000085 0.364528 0.577262 -0.029679 12 H -0.000085 -0.000033 -0.000211 0.370856 -0.029679 0.559691 13 H -0.000156 0.005037 -0.000033 0.371327 -0.027124 -0.027616 14 C -0.007191 0.003812 -0.001338 -0.043958 -0.007191 -0.001338 15 C 0.002529 -0.000141 0.000081 -0.001030 0.002529 0.000081 16 H -0.000034 0.000003 -0.000034 0.000019 -0.000034 -0.000034 17 H 0.000048 -0.000014 0.000026 0.000966 0.003136 0.000140 18 H 0.003136 0.000047 0.000140 -0.000514 0.000048 0.000026 19 O -0.000013 -0.000069 0.000723 0.000623 -0.000013 0.000723 13 14 15 16 17 18 1 C -0.027602 0.295429 -0.124020 0.005357 0.002094 0.002094 2 C -0.004894 -0.041672 0.006290 -0.000130 -0.000051 -0.000051 3 H -0.000306 -0.005440 0.000128 -0.000004 -0.000020 -0.000003 4 H -0.000041 -0.005440 0.000128 -0.000004 -0.000003 -0.000020 5 H 0.003548 0.005886 -0.000076 0.000001 -0.000003 -0.000003 6 C -0.006265 -0.043958 -0.001030 0.000019 -0.000514 0.000966 7 H -0.000156 -0.007191 0.002529 -0.000034 0.000048 0.003136 8 H 0.005037 0.003812 -0.000141 0.000003 -0.000014 0.000047 9 H -0.000033 -0.001338 0.000081 -0.000034 0.000026 0.000140 10 C 0.371327 -0.043958 -0.001030 0.000019 0.000966 -0.000514 11 H -0.027124 -0.007191 0.002529 -0.000034 0.003136 0.000048 12 H -0.027616 -0.001338 0.000081 -0.000034 0.000140 0.000026 13 H 0.557344 0.003812 -0.000141 0.000003 0.000047 -0.000014 14 C 0.003812 4.599258 0.324857 -0.017846 -0.024049 -0.024049 15 C -0.000141 0.324857 5.339278 0.350272 0.354428 0.354428 16 H 0.000003 -0.017846 0.350272 0.516641 -0.022167 -0.022167 17 H 0.000047 -0.024049 0.354428 -0.022167 0.537734 -0.025916 18 H -0.000014 -0.024049 0.354428 -0.022167 -0.025916 0.537734 19 O -0.000069 0.541720 -0.076640 0.005828 0.001379 0.001379 19 1 C -0.084077 2 C 0.003195 3 H 0.004788 4 H 0.004788 5 H 0.000819 6 C 0.000623 7 H -0.000013 8 H -0.000069 9 H 0.000723 10 C 0.000623 11 H -0.000013 12 H 0.000723 13 H -0.000069 14 C 0.541720 15 C -0.076640 16 H 0.005828 17 H 0.001379 18 H 0.001379 19 O 8.059180 Mulliken charges: 1 1 C -0.002517 2 C -0.422121 3 H 0.154968 4 H 0.154968 5 H 0.129341 6 C -0.450575 7 H 0.143188 8 H 0.153141 9 H 0.156104 10 C -0.450575 11 H 0.143188 12 H 0.156104 13 H 0.153141 14 C 0.448693 15 C -0.531952 16 H 0.184312 17 H 0.172740 18 H 0.172740 19 O -0.464889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002517 2 C 0.017156 6 C 0.001858 10 C 0.001858 14 C 0.448693 15 C -0.002160 19 O -0.464889 Electronic spatial extent (au): = 814.4833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5474 Y= -2.4760 Z= 0.0000 Tot= 2.9198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5570 YY= -46.8477 ZZ= -43.6490 XY= 4.3357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8724 YY= -1.1631 ZZ= 2.0355 XY= 4.3357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -1.0946 ZZZ= 0.0000 XYY= 0.5672 XXY= -6.4073 XXZ= 0.0000 XZZ= -3.6695 YZZ= 2.6888 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.6939 YYYY= -355.4719 ZZZZ= -225.1419 XXXY= -14.7359 XXXZ= 0.0000 YYYX= -23.0749 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.2294 XXZZ= -123.2270 YYZZ= -93.6562 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.0778 N-N= 3.231022453247D+02 E-N=-1.368318581606D+03 KE= 3.079982344316D+02 Symmetry A' KE= 2.591928338086D+02 Symmetry A" KE= 4.880540062305D+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 0.000478430 0.000828665 0.005736435 2 6 0.001259713 0.002181887 -0.009827688 3 1 0.000522213 0.001366392 0.004458342 4 1 0.000922223 0.001135446 0.004458342 5 1 -0.001626645 -0.002817432 0.002395770 6 6 0.008830827 0.003349792 -0.000851413 7 1 -0.005881477 -0.001234128 -0.003247109 8 1 -0.003360962 -0.001937576 -0.000066742 9 1 -0.005319791 0.001699620 -0.000520734 10 6 -0.001514408 0.009322617 -0.000851413 11 1 0.001871953 -0.005710572 -0.003247109 12 1 0.004131810 -0.003757264 -0.000520734 13 1 0.000002491 -0.003879467 -0.000066742 14 6 0.028552687 0.049454706 0.042278269 15 6 0.000051662 0.000089481 0.018387222 16 1 0.000424906 0.000735959 0.001312550 17 1 -0.000128258 -0.002107976 -0.004536495 18 1 -0.001761432 -0.001165062 -0.004536495 19 8 -0.027455942 -0.047555089 -0.050754254 ------------------------------------------------------------------- Cartesian Forces: Max 0.050754254 RMS 0.014261792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074722761 RMS 0.008406572 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.04739 0.05241 0.05241 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.07243 0.07243 0.15006 0.15006 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-1.11128698D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02856003 RMS(Int)= 0.00050528 Iteration 2 RMS(Cart)= 0.00041666 RMS(Int)= 0.00023322 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00023322 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00149 0.00000 0.00502 0.00502 2.91520 R2 2.91018 0.00696 0.00000 0.02349 0.02349 2.93367 R3 2.91018 0.00696 0.00000 0.02349 0.02349 2.93367 R4 2.91018 -0.00133 0.00000 -0.00448 -0.00448 2.90570 R5 2.05980 0.00198 0.00000 0.00552 0.00552 2.06532 R6 2.05980 0.00198 0.00000 0.00552 0.00552 2.06532 R7 2.05980 0.00386 0.00000 0.01074 0.01074 2.07054 R8 2.05980 0.00324 0.00000 0.00903 0.00903 2.06883 R9 2.05980 0.00315 0.00000 0.00876 0.00876 2.06856 R10 2.05980 0.00372 0.00000 0.01036 0.01036 2.07016 R11 2.05980 0.00324 0.00000 0.00903 0.00903 2.06883 R12 2.05980 0.00372 0.00000 0.01036 0.01036 2.07016 R13 2.05980 0.00315 0.00000 0.00876 0.00876 2.06856 R14 2.91018 -0.01094 0.00000 -0.03694 -0.03694 2.87324 R15 2.40940 -0.07472 0.00000 -0.09864 -0.09864 2.31076 R16 2.05980 0.00063 0.00000 0.00175 0.00175 2.06155 R17 2.05980 0.00341 0.00000 0.00950 0.00950 2.06930 R18 2.05980 0.00341 0.00000 0.00950 0.00950 2.06930 A1 1.91063 0.00038 0.00000 0.00384 0.00383 1.91446 A2 1.91063 0.00038 0.00000 0.00384 0.00383 1.91446 A3 1.91063 -0.00069 0.00000 -0.00697 -0.00696 1.90367 A4 1.91063 -0.00024 0.00000 0.00112 0.00110 1.91174 A5 1.91063 0.00009 0.00000 -0.00092 -0.00091 1.90972 A6 1.91063 0.00009 0.00000 -0.00092 -0.00091 1.90972 A7 1.91063 0.00468 0.00000 0.02687 0.02667 1.93730 A8 1.91063 0.00468 0.00000 0.02687 0.02667 1.93730 A9 1.91063 0.00015 0.00000 0.00184 0.00176 1.91240 A10 1.91063 -0.00495 0.00000 -0.03080 -0.03112 1.87951 A11 1.91063 -0.00228 0.00000 -0.01239 -0.01247 1.89817 A12 1.91063 -0.00228 0.00000 -0.01239 -0.01247 1.89817 A13 1.91063 0.00744 0.00000 0.04596 0.04537 1.95601 A14 1.91063 0.00073 0.00000 0.00010 0.00012 1.91075 A15 1.91063 0.00454 0.00000 0.02821 0.02765 1.93829 A16 1.91063 -0.00455 0.00000 -0.02990 -0.02992 1.88071 A17 1.91063 -0.00481 0.00000 -0.01984 -0.02090 1.88973 A18 1.91063 -0.00334 0.00000 -0.02453 -0.02447 1.88616 A19 1.91063 0.00744 0.00000 0.04596 0.04537 1.95601 A20 1.91063 0.00454 0.00000 0.02821 0.02765 1.93829 A21 1.91063 0.00073 0.00000 0.00010 0.00012 1.91075 A22 1.91063 -0.00481 0.00000 -0.01984 -0.02090 1.88973 A23 1.91063 -0.00455 0.00000 -0.02990 -0.02992 1.88071 A24 1.91063 -0.00334 0.00000 -0.02453 -0.02447 1.88616 A25 2.09440 0.00078 0.00000 0.00301 0.00301 2.09740 A26 2.09440 0.00310 0.00000 0.01189 0.01189 2.10628 A27 2.09440 -0.00389 0.00000 -0.01489 -0.01489 2.07950 A28 1.91063 -0.00325 0.00000 -0.01838 -0.01828 1.89236 A29 1.91063 0.00415 0.00000 0.02395 0.02387 1.93451 A30 1.91063 0.00415 0.00000 0.02395 0.02387 1.93451 A31 1.91063 -0.00033 0.00000 -0.00132 -0.00122 1.90941 A32 1.91063 -0.00033 0.00000 -0.00132 -0.00122 1.90941 A33 1.91063 -0.00439 0.00000 -0.02688 -0.02711 1.88352 D1 3.14159 0.00025 0.00000 0.00544 0.00538 -3.13621 D2 -1.04720 -0.00008 0.00000 0.00063 0.00071 -1.04649 D3 1.04720 0.00008 0.00000 0.00304 0.00304 1.05024 D4 1.04720 0.00008 0.00000 -0.00063 -0.00071 1.04649 D5 3.14159 -0.00025 0.00000 -0.00544 -0.00538 3.13621 D6 -1.04720 -0.00008 0.00000 -0.00304 -0.00304 -1.05024 D7 -1.04720 0.00016 0.00000 0.00240 0.00234 -1.04486 D8 1.04720 -0.00016 0.00000 -0.00240 -0.00234 1.04486 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00050 0.00000 0.01991 0.02018 -3.12142 D11 -1.04720 -0.00007 0.00000 0.01150 0.01152 -1.03568 D12 1.04720 -0.00094 0.00000 -0.00121 -0.00150 1.04570 D13 -1.04720 0.00105 0.00000 0.02765 0.02792 -1.01928 D14 1.04720 0.00048 0.00000 0.01924 0.01926 1.06646 D15 3.14159 -0.00039 0.00000 0.00654 0.00625 -3.13535 D16 1.04720 0.00107 0.00000 0.02665 0.02692 1.07412 D17 3.14159 0.00049 0.00000 0.01824 0.01826 -3.12333 D18 -1.04720 -0.00038 0.00000 0.00554 0.00525 -1.04195 D19 3.14159 -0.00050 0.00000 -0.01991 -0.02018 3.12142 D20 -1.04720 0.00094 0.00000 0.00121 0.00150 -1.04570 D21 1.04720 0.00007 0.00000 -0.01150 -0.01152 1.03568 D22 1.04720 -0.00105 0.00000 -0.02765 -0.02792 1.01928 D23 3.14159 0.00039 0.00000 -0.00654 -0.00625 3.13535 D24 -1.04720 -0.00048 0.00000 -0.01924 -0.01926 -1.06646 D25 -1.04720 -0.00107 0.00000 -0.02665 -0.02692 -1.07412 D26 1.04720 0.00038 0.00000 -0.00554 -0.00525 1.04195 D27 3.14159 -0.00049 0.00000 -0.01824 -0.01826 3.12333 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04720 0.00009 0.00000 -0.00012 -0.00012 -1.04732 D31 2.09440 0.00009 0.00000 -0.00012 -0.00012 2.09428 D32 1.04720 -0.00009 0.00000 0.00012 0.00012 1.04732 D33 -2.09440 -0.00009 0.00000 0.00012 0.00012 -2.09428 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00015 0.00000 0.00179 0.00166 -1.04554 D36 1.04720 -0.00015 0.00000 -0.00179 -0.00166 1.04554 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09440 0.00015 0.00000 0.00179 0.00166 2.09605 D39 -2.09440 -0.00015 0.00000 -0.00179 -0.00166 -2.09605 Item Value Threshold Converged? Maximum Force 0.074723 0.000450 NO RMS Force 0.008407 0.000300 NO Maximum Displacement 0.108000 0.001800 NO RMS Displacement 0.028539 0.001200 NO Predicted change in Energy=-5.749217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003280 0.005681 -0.002240 2 6 0 0.007130 0.012349 1.540399 3 1 0 1.028436 0.016424 1.929492 4 1 0 -0.499994 0.898863 1.929492 5 1 0 -0.508135 -0.880116 1.912596 6 6 0 -1.459670 0.007878 -0.521682 7 1 0 -1.508000 -0.017179 -1.615106 8 1 0 -1.982406 -0.876637 -0.144052 9 1 0 -1.999350 0.895642 -0.174253 10 6 0 0.736658 -1.260172 -0.521682 11 1 0 0.739122 -1.314556 -1.615105 12 1 0 1.775323 -1.283667 -0.174253 13 1 0 0.232013 -2.155132 -0.144052 14 6 0 0.728629 1.262022 -0.511923 15 6 0 0.871263 1.509072 -2.005375 16 1 0 1.411923 2.445522 -2.149847 17 1 0 1.422589 0.693126 -2.484289 18 1 0 -0.111030 1.578562 -2.484289 19 8 0 1.197260 2.073714 0.273435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542658 0.000000 3 H 2.186926 1.092920 0.000000 4 H 2.186926 1.092920 1.764879 0.000000 5 H 2.170893 1.095684 1.779078 1.779078 0.000000 6 C 1.552433 2.530554 3.492706 2.779044 2.760374 7 H 2.210390 3.500529 4.358762 3.797286 3.766838 8 H 2.177508 2.754256 3.763284 3.106369 2.530472 9 H 2.198214 2.783200 3.790284 2.583374 3.119612 10 C 1.552433 2.530554 2.779044 3.492706 2.760374 11 H 2.210390 3.500529 3.797286 4.358762 3.766838 12 H 2.198214 2.783200 2.583374 3.790284 3.119612 13 H 2.177508 2.754256 3.106369 3.763284 2.530472 14 C 1.537628 2.508838 2.757155 2.757155 3.463616 15 C 2.650685 3.944543 4.211398 4.211398 4.791811 16 H 3.542501 4.638069 4.763253 4.763253 5.590164 17 H 2.940678 4.320312 4.482716 4.818725 5.053255 18 H 2.940678 4.320312 4.818725 4.482716 5.053255 19 O 2.403819 2.696448 2.646407 2.646407 3.784222 6 7 8 9 10 6 C 0.000000 7 H 1.094777 0.000000 8 H 1.094634 1.768538 0.000000 9 H 1.095484 1.775027 1.772617 0.000000 10 C 2.536101 2.789103 2.771824 3.500568 0.000000 11 H 2.789103 2.594753 3.124498 3.802665 1.094777 12 H 3.500568 3.802665 3.779830 4.358617 1.095484 13 H 2.771824 3.124498 2.556991 3.779830 1.094634 14 C 2.522226 2.802834 3.472593 2.773107 2.522226 15 C 3.144547 2.853532 4.159274 3.459729 3.144547 16 H 4.103544 3.857045 5.155717 4.235786 4.103544 17 H 3.553703 3.138211 4.419825 4.133636 2.852666 18 H 2.852666 2.292028 3.873855 3.060784 3.553703 19 O 3.458203 3.906002 4.357653 3.436073 3.458203 11 12 13 14 15 11 H 0.000000 12 H 1.775027 0.000000 13 H 1.768538 1.772617 0.000000 14 C 2.802834 2.773107 3.472593 0.000000 15 C 2.853532 3.459729 4.159274 1.520453 0.000000 16 H 3.857045 4.235786 5.155717 2.133157 1.090928 17 H 2.292028 3.060784 3.873855 2.166899 1.095028 18 H 3.138211 4.133636 4.419825 2.166899 1.095028 19 O 3.906002 3.436073 4.357653 1.222803 2.370247 16 17 18 19 16 H 0.000000 17 H 1.784056 0.000000 18 H 1.784056 1.770871 0.000000 19 O 2.461020 3.092222 3.092222 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.585373 0.075849 0.000000 2 6 0 1.097477 1.531027 0.000000 3 1 0 0.744305 2.070513 -0.882439 4 1 0 0.744305 2.070513 0.882439 5 1 0 2.193155 1.534551 0.000000 6 6 0 1.097477 -0.658894 1.268050 7 1 0 0.772546 -1.703928 1.297377 8 1 0 2.192018 -0.649192 1.278495 9 1 0 0.744587 -0.163755 2.179309 10 6 0 1.097477 -0.658894 -1.268050 11 1 0 0.772546 -1.703928 -1.297377 12 1 0 0.744587 -0.163755 -2.179309 13 1 0 2.192018 -0.649192 -1.278495 14 6 0 -0.952232 0.084320 0.000000 15 6 0 -1.723643 -1.225910 0.000000 16 1 0 -2.790478 -0.997905 0.000000 17 1 0 -1.479069 -1.821959 -0.885435 18 1 0 -1.479069 -1.821959 0.885435 19 8 0 -1.570377 1.139376 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1646520 2.2712474 1.8984634 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8288017826 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.04D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/378635/Gau-19603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001030 Ang= 0.12 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") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=52999185. 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) = -311.094707850 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0098 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 -0.001790339 -0.003100958 0.000042052 2 6 -0.000847160 -0.001467325 -0.004470557 3 1 0.000239074 0.000178261 0.000507304 4 1 0.000034842 0.000296174 0.000507304 5 1 -0.000082184 -0.000142348 0.000725733 6 6 0.004120960 0.000081446 0.000893845 7 1 -0.000264156 -0.000433106 -0.000259071 8 1 -0.000956544 -0.000447842 0.000240853 9 1 -0.000423246 0.000191448 0.000058997 10 6 -0.001989945 0.003609579 0.000893845 11 1 -0.000243003 -0.000445319 -0.000259071 12 1 0.000377422 -0.000270818 0.000058997 13 1 0.000090430 -0.001052312 0.000240853 14 6 0.005145619 0.008912474 0.006634992 15 6 -0.000906601 -0.001570279 0.000881046 16 1 0.000100393 0.000173886 -0.000200598 17 1 -0.000541744 -0.000126713 -0.001673229 18 1 0.000161135 -0.000532521 -0.001673229 19 8 -0.002224950 -0.003853727 -0.003150067 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912474 RMS 0.002160070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005437152 RMS 0.001099984 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.06D-03 DEPred=-5.75D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5112D-01 Trust test= 1.05D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.04693 0.05257 0.05288 0.05322 Eigenvalues --- 0.05345 0.05468 0.05578 0.05595 0.05596 Eigenvalues --- 0.07014 0.07235 0.14987 0.15048 0.15213 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16335 0.24850 0.25224 0.28365 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.34627 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34859 Eigenvalues --- 0.70647 RFO step: Lambda=-4.54714483D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.05301. Iteration 1 RMS(Cart)= 0.01713167 RMS(Int)= 0.00020778 Iteration 2 RMS(Cart)= 0.00023132 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001591 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91520 -0.00273 0.00027 -0.01021 -0.00995 2.90525 R2 2.93367 -0.00265 0.00125 -0.01043 -0.00918 2.92449 R3 2.93367 -0.00265 0.00125 -0.01043 -0.00918 2.92449 R4 2.90570 0.00299 -0.00024 0.01113 0.01090 2.91659 R5 2.06532 0.00041 0.00029 0.00109 0.00138 2.06670 R6 2.06532 0.00041 0.00029 0.00109 0.00138 2.06670 R7 2.07054 0.00040 0.00057 0.00091 0.00148 2.07202 R8 2.06883 0.00028 0.00048 0.00060 0.00108 2.06991 R9 2.06856 0.00090 0.00046 0.00250 0.00296 2.07152 R10 2.07016 0.00038 0.00055 0.00088 0.00143 2.07160 R11 2.06883 0.00028 0.00048 0.00060 0.00108 2.06991 R12 2.07016 0.00038 0.00055 0.00088 0.00143 2.07160 R13 2.06856 0.00090 0.00046 0.00250 0.00296 2.07152 R14 2.87324 0.00219 -0.00196 0.00910 0.00714 2.88038 R15 2.31076 -0.00544 -0.00523 -0.00546 -0.01069 2.30008 R16 2.06155 0.00022 0.00009 0.00062 0.00071 2.06227 R17 2.06930 0.00056 0.00050 0.00144 0.00194 2.07124 R18 2.06930 0.00056 0.00050 0.00144 0.00194 2.07124 A1 1.91446 -0.00014 0.00020 -0.00323 -0.00306 1.91140 A2 1.91446 -0.00014 0.00020 -0.00323 -0.00306 1.91140 A3 1.90367 0.00030 -0.00037 0.00638 0.00601 1.90968 A4 1.91174 -0.00023 0.00006 -0.00553 -0.00549 1.90625 A5 1.90972 0.00011 -0.00005 0.00285 0.00281 1.91253 A6 1.90972 0.00011 -0.00005 0.00285 0.00281 1.91253 A7 1.93730 0.00030 0.00141 0.00056 0.00196 1.93926 A8 1.93730 0.00030 0.00141 0.00056 0.00196 1.93926 A9 1.91240 0.00081 0.00009 0.00616 0.00624 1.91863 A10 1.87951 -0.00049 -0.00165 -0.00386 -0.00552 1.87399 A11 1.89817 -0.00048 -0.00066 -0.00185 -0.00252 1.89564 A12 1.89817 -0.00048 -0.00066 -0.00185 -0.00252 1.89564 A13 1.95601 0.00021 0.00241 0.00004 0.00241 1.95842 A14 1.91075 0.00062 0.00001 0.00380 0.00381 1.91456 A15 1.93829 0.00021 0.00147 0.00049 0.00192 1.94021 A16 1.88071 -0.00047 -0.00159 -0.00213 -0.00373 1.87699 A17 1.88973 -0.00013 -0.00111 0.00048 -0.00069 1.88904 A18 1.88616 -0.00050 -0.00130 -0.00291 -0.00421 1.88195 A19 1.95601 0.00021 0.00241 0.00004 0.00241 1.95842 A20 1.93829 0.00021 0.00147 0.00049 0.00192 1.94021 A21 1.91075 0.00062 0.00001 0.00380 0.00381 1.91456 A22 1.88973 -0.00013 -0.00111 0.00048 -0.00069 1.88904 A23 1.88071 -0.00047 -0.00159 -0.00213 -0.00373 1.87699 A24 1.88616 -0.00050 -0.00130 -0.00291 -0.00421 1.88195 A25 2.09740 -0.00404 0.00016 -0.01709 -0.01693 2.08048 A26 2.10628 0.00152 0.00063 0.00603 0.00666 2.11295 A27 2.07950 0.00253 -0.00079 0.01105 0.01026 2.08976 A28 1.89236 -0.00021 -0.00097 0.00027 -0.00070 1.89165 A29 1.93451 0.00169 0.00127 0.00971 0.01095 1.94546 A30 1.93451 0.00169 0.00127 0.00971 0.01095 1.94546 A31 1.90941 -0.00057 -0.00006 -0.00270 -0.00277 1.90664 A32 1.90941 -0.00057 -0.00006 -0.00270 -0.00277 1.90664 A33 1.88352 -0.00206 -0.00144 -0.01451 -0.01600 1.86753 D1 -3.13621 -0.00011 0.00029 -0.00336 -0.00307 -3.13928 D2 -1.04649 -0.00034 0.00004 -0.00748 -0.00744 -1.05393 D3 1.05024 -0.00023 0.00016 -0.00542 -0.00526 1.04499 D4 1.04649 0.00034 -0.00004 0.00748 0.00744 1.05393 D5 3.13621 0.00011 -0.00029 0.00336 0.00307 3.13928 D6 -1.05024 0.00023 -0.00016 0.00542 0.00526 -1.04499 D7 -1.04486 0.00012 0.00012 0.00206 0.00218 -1.04268 D8 1.04486 -0.00012 -0.00012 -0.00206 -0.00218 1.04268 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12142 0.00043 0.00107 0.04019 0.04127 -3.08015 D11 -1.03568 0.00040 0.00061 0.04007 0.04068 -0.99500 D12 1.04570 0.00030 -0.00008 0.03920 0.03910 1.08480 D13 -1.01928 0.00003 0.00148 0.03076 0.03226 -0.98702 D14 1.06646 -0.00001 0.00102 0.03064 0.03167 1.09813 D15 -3.13535 -0.00010 0.00033 0.02977 0.03009 -3.10526 D16 1.07412 0.00009 0.00143 0.03261 0.03405 1.10817 D17 -3.12333 0.00005 0.00097 0.03249 0.03346 -3.08987 D18 -1.04195 -0.00004 0.00028 0.03162 0.03188 -1.01007 D19 3.12142 -0.00043 -0.00107 -0.04019 -0.04127 3.08015 D20 -1.04570 -0.00030 0.00008 -0.03920 -0.03910 -1.08480 D21 1.03568 -0.00040 -0.00061 -0.04007 -0.04068 0.99500 D22 1.01928 -0.00003 -0.00148 -0.03076 -0.03226 0.98702 D23 3.13535 0.00010 -0.00033 -0.02977 -0.03009 3.10526 D24 -1.06646 0.00001 -0.00102 -0.03064 -0.03167 -1.09813 D25 -1.07412 -0.00009 -0.00143 -0.03261 -0.03405 -1.10817 D26 1.04195 0.00004 -0.00028 -0.03162 -0.03188 1.01007 D27 3.12333 -0.00005 -0.00097 -0.03249 -0.03346 3.08987 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04732 0.00007 -0.00001 0.00164 0.00164 -1.04567 D31 2.09428 0.00007 -0.00001 0.00164 0.00164 2.09592 D32 1.04732 -0.00007 0.00001 -0.00164 -0.00164 1.04567 D33 -2.09428 -0.00007 0.00001 -0.00164 -0.00164 -2.09592 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04554 0.00019 0.00009 0.00273 0.00281 -1.04273 D36 1.04554 -0.00019 -0.00009 -0.00273 -0.00281 1.04273 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09605 0.00019 0.00009 0.00273 0.00281 2.09886 D39 -2.09605 -0.00019 -0.00009 -0.00273 -0.00281 -2.09886 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.054038 0.001800 NO RMS Displacement 0.017137 0.001200 NO Predicted change in Energy=-2.702626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006159 0.010667 0.000557 2 6 0 0.000566 0.000981 1.537910 3 1 0 1.019364 0.003101 1.935552 4 1 0 -0.506997 0.884345 1.935552 5 1 0 -0.516181 -0.894052 1.904146 6 6 0 -1.450617 0.010715 -0.521739 7 1 0 -1.498625 -0.044786 -1.614625 8 1 0 -1.986122 -0.858661 -0.122892 9 1 0 -1.986372 0.911439 -0.200161 10 6 0 0.734588 -1.250914 -0.521739 11 1 0 0.710526 -1.320240 -1.614625 12 1 0 1.782515 -1.264529 -0.200161 13 1 0 0.249439 -2.149363 -0.122892 14 6 0 0.735813 1.274466 -0.501922 15 6 0 0.870805 1.508279 -2.002053 16 1 0 1.410905 2.443758 -2.157351 17 1 0 1.416454 0.691213 -2.487856 18 1 0 -0.109619 1.572292 -2.487856 19 8 0 1.202437 2.082683 0.279421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537394 0.000000 3 H 2.184227 1.093650 0.000000 4 H 2.184227 1.093650 1.762489 0.000000 5 H 2.171407 1.096467 1.778698 1.778698 0.000000 6 C 1.547575 2.519560 3.484127 2.773432 2.752579 7 H 2.208226 3.491153 4.352737 3.801365 3.750760 8 H 2.177190 2.728403 3.743364 3.076211 2.504169 9 H 2.195872 2.792445 3.797472 2.598183 3.138370 10 C 1.547575 2.519560 2.773432 3.484127 2.752579 11 H 2.208226 3.491153 3.801365 4.352737 3.750760 12 H 2.195872 2.792445 2.598183 3.797472 3.138370 13 H 2.177190 2.728403 3.076211 3.743364 2.504169 14 C 1.543395 2.514611 2.763702 2.763702 3.472625 15 C 2.645921 3.944693 4.218100 4.218100 4.790962 16 H 3.542571 4.648782 4.781419 4.781419 5.599142 17 H 2.940114 4.322956 4.494187 4.827370 5.053496 18 H 2.940114 4.322956 4.827370 4.494187 5.053496 19 O 2.408754 2.713258 2.664760 2.664760 3.801885 6 7 8 9 10 6 C 0.000000 7 H 1.095348 0.000000 8 H 1.096202 1.767855 0.000000 9 H 1.096243 1.775662 1.771785 0.000000 10 C 2.523258 2.763401 2.777626 3.490388 0.000000 11 H 2.763401 2.550908 3.116125 3.775495 1.095348 12 H 3.490388 3.775495 3.791217 4.351936 1.096243 13 H 2.777626 3.116125 2.581404 3.791217 1.096202 14 C 2.525458 2.823340 3.478912 2.762814 2.525458 15 C 3.134172 2.859425 4.158808 3.430232 3.134172 16 H 4.096735 3.866881 5.156044 4.209523 4.096735 17 H 3.542428 3.130800 4.424103 4.106248 2.846474 18 H 2.846474 2.303651 3.876060 3.031909 3.542428 19 O 3.460290 3.925465 4.356635 3.430789 3.460290 11 12 13 14 15 11 H 0.000000 12 H 1.775662 0.000000 13 H 1.767855 1.771785 0.000000 14 C 2.823340 2.762814 3.478912 0.000000 15 C 2.859425 3.430232 4.158808 1.524233 0.000000 16 H 3.866881 4.209523 5.156044 2.136221 1.091305 17 H 2.303651 3.031909 3.876060 2.178851 1.096054 18 H 3.130800 4.106248 4.424103 2.178851 1.096054 19 O 3.925465 3.430789 4.356635 1.217148 2.375930 16 17 18 19 16 H 0.000000 17 H 1.783446 0.000000 18 H 1.783446 1.762158 0.000000 19 O 2.472184 3.104805 3.104805 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.582475 0.082382 0.000000 2 6 0 1.098569 1.530563 0.000000 3 1 0 0.746523 2.074202 -0.881245 4 1 0 0.746523 2.074202 0.881245 5 1 0 2.195020 1.536585 0.000000 6 6 0 1.098569 -0.650371 1.261629 7 1 0 0.807254 -1.706180 1.275454 8 1 0 2.193616 -0.609330 1.290702 9 1 0 0.720624 -0.178258 2.175968 10 6 0 1.098569 -0.650371 -1.261629 11 1 0 0.807254 -1.706180 -1.275454 12 1 0 0.720624 -0.178258 -2.175968 13 1 0 2.193616 -0.609330 -1.290702 14 6 0 -0.960911 0.087715 0.000000 15 6 0 -1.709173 -1.240211 0.000000 16 1 0 -2.780366 -1.031669 0.000000 17 1 0 -1.458323 -1.841966 -0.881079 18 1 0 -1.458323 -1.841966 0.881079 19 8 0 -1.585329 1.132489 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1743954 2.2724753 1.8958396 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9551701693 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.07D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/378635/Gau-19603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003399 Ang= -0.39 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") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=52999185. 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) = -311.094972963 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.001317335 -0.002281692 -0.000385279 2 6 0.000095163 0.000164827 -0.000857089 3 1 0.000129738 0.000017831 0.000295578 4 1 -0.000049427 0.000121272 0.000295578 5 1 0.000135928 0.000235434 0.000053228 6 6 0.000739655 0.000595452 0.000019904 7 1 -0.000067824 -0.000072413 0.000005335 8 1 -0.000100454 0.000093242 0.000038280 9 1 -0.000326159 -0.000063238 -0.000050777 10 6 0.000145849 0.000938286 0.000019904 11 1 -0.000028799 -0.000094944 0.000005335 12 1 0.000108314 -0.000314081 -0.000050777 13 1 0.000130977 -0.000040375 0.000038280 14 6 0.000201557 0.000349106 -0.000200262 15 6 -0.000222887 -0.000386052 -0.000021154 16 1 0.000096677 0.000167449 -0.000284177 17 1 -0.000054497 0.000007305 0.000098685 18 1 0.000033575 -0.000043543 0.000098685 19 8 0.000349951 0.000606133 0.000880723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281692 RMS 0.000459744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099739 RMS 0.000242522 Search for a local minimum. Step number 3 out of a maximum of 100 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= -2.65D-04 DEPred=-2.70D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4853D-01 4.6803D-01 Trust test= 9.81D-01 RLast= 1.56D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00249 0.05005 0.05225 0.05288 0.05292 Eigenvalues --- 0.05325 0.05474 0.05524 0.05567 0.05567 Eigenvalues --- 0.06858 0.07173 0.14125 0.14973 0.15067 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16208 Eigenvalues --- 0.16788 0.23175 0.25045 0.28085 0.28519 Eigenvalues --- 0.28519 0.28535 0.29528 0.34630 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34848 0.34974 Eigenvalues --- 0.74743 RFO step: Lambda=-3.69170120D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06204. Iteration 1 RMS(Cart)= 0.00601370 RMS(Int)= 0.00002605 Iteration 2 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90525 -0.00022 -0.00062 -0.00067 -0.00128 2.90397 R2 2.92449 -0.00024 -0.00057 -0.00071 -0.00128 2.92321 R3 2.92449 -0.00024 -0.00057 -0.00071 -0.00128 2.92321 R4 2.91659 0.00057 0.00068 0.00197 0.00264 2.91924 R5 2.06670 0.00023 0.00009 0.00070 0.00078 2.06748 R6 2.06670 0.00023 0.00009 0.00070 0.00078 2.06748 R7 2.07202 -0.00024 0.00009 -0.00073 -0.00063 2.07139 R8 2.06991 0.00000 0.00007 0.00001 0.00007 2.06998 R9 2.07152 -0.00001 0.00018 -0.00004 0.00014 2.07166 R10 2.07160 0.00009 0.00009 0.00029 0.00038 2.07198 R11 2.06991 0.00000 0.00007 0.00001 0.00007 2.06998 R12 2.07160 0.00009 0.00009 0.00029 0.00038 2.07198 R13 2.07152 -0.00001 0.00018 -0.00004 0.00014 2.07166 R14 2.88038 0.00007 0.00044 0.00007 0.00051 2.88090 R15 2.30008 0.00110 -0.00066 0.00142 0.00075 2.30083 R16 2.06227 0.00023 0.00004 0.00069 0.00073 2.06300 R17 2.07124 -0.00007 0.00012 -0.00022 -0.00010 2.07114 R18 2.07124 -0.00007 0.00012 -0.00022 -0.00010 2.07114 A1 1.91140 0.00013 -0.00019 0.00225 0.00205 1.91345 A2 1.91140 0.00013 -0.00019 0.00225 0.00205 1.91345 A3 1.90968 -0.00031 0.00037 -0.00539 -0.00502 1.90467 A4 1.90625 0.00011 -0.00034 0.00382 0.00348 1.90973 A5 1.91253 -0.00003 0.00017 -0.00146 -0.00128 1.91125 A6 1.91253 -0.00003 0.00017 -0.00146 -0.00128 1.91125 A7 1.93926 0.00024 0.00012 0.00164 0.00176 1.94102 A8 1.93926 0.00024 0.00012 0.00164 0.00176 1.94102 A9 1.91863 0.00011 0.00039 0.00063 0.00102 1.91965 A10 1.87399 -0.00025 -0.00034 -0.00163 -0.00197 1.87202 A11 1.89564 -0.00018 -0.00016 -0.00123 -0.00138 1.89426 A12 1.89564 -0.00018 -0.00016 -0.00123 -0.00138 1.89426 A13 1.95842 0.00002 0.00015 0.00042 0.00056 1.95898 A14 1.91456 0.00002 0.00024 -0.00039 -0.00016 1.91440 A15 1.94021 0.00042 0.00012 0.00307 0.00319 1.94340 A16 1.87699 -0.00006 -0.00023 -0.00089 -0.00112 1.87587 A17 1.88904 -0.00016 -0.00004 -0.00032 -0.00037 1.88867 A18 1.88195 -0.00026 -0.00026 -0.00212 -0.00238 1.87957 A19 1.95842 0.00002 0.00015 0.00042 0.00056 1.95898 A20 1.94021 0.00042 0.00012 0.00307 0.00319 1.94340 A21 1.91456 0.00002 0.00024 -0.00039 -0.00016 1.91440 A22 1.88904 -0.00016 -0.00004 -0.00032 -0.00037 1.88867 A23 1.87699 -0.00006 -0.00023 -0.00089 -0.00112 1.87587 A24 1.88195 -0.00026 -0.00026 -0.00212 -0.00238 1.87957 A25 2.08048 -0.00096 -0.00105 -0.00385 -0.00490 2.07557 A26 2.11295 0.00023 0.00041 0.00091 0.00132 2.11427 A27 2.08976 0.00073 0.00064 0.00294 0.00358 2.09334 A28 1.89165 0.00045 -0.00004 0.00343 0.00338 1.89504 A29 1.94546 -0.00017 0.00068 -0.00147 -0.00079 1.94467 A30 1.94546 -0.00017 0.00068 -0.00147 -0.00079 1.94467 A31 1.90664 -0.00008 -0.00017 -0.00005 -0.00022 1.90642 A32 1.90664 -0.00008 -0.00017 -0.00005 -0.00022 1.90642 A33 1.86753 0.00005 -0.00099 -0.00044 -0.00144 1.86609 D1 -3.13928 0.00014 -0.00019 0.00366 0.00347 -3.13582 D2 -1.05393 0.00015 -0.00046 0.00377 0.00331 -1.05062 D3 1.04499 0.00015 -0.00033 0.00372 0.00339 1.04838 D4 1.05393 -0.00015 0.00046 -0.00377 -0.00331 1.05062 D5 3.13928 -0.00014 0.00019 -0.00366 -0.00347 3.13582 D6 -1.04499 -0.00015 0.00033 -0.00372 -0.00339 -1.04838 D7 -1.04268 0.00000 0.00014 -0.00006 0.00008 -1.04260 D8 1.04268 0.00000 -0.00014 0.00006 -0.00008 1.04260 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08015 -0.00013 0.00256 0.00626 0.00882 -3.07133 D11 -0.99500 -0.00019 0.00252 0.00515 0.00767 -0.98733 D12 1.08480 -0.00024 0.00243 0.00419 0.00661 1.09141 D13 -0.98702 0.00017 0.00200 0.01271 0.01471 -0.97230 D14 1.09813 0.00012 0.00196 0.01160 0.01356 1.11169 D15 -3.10526 0.00007 0.00187 0.01064 0.01251 -3.09275 D16 1.10817 0.00019 0.00211 0.01239 0.01450 1.12267 D17 -3.08987 0.00013 0.00208 0.01127 0.01335 -3.07652 D18 -1.01007 0.00008 0.00198 0.01031 0.01229 -0.99778 D19 3.08015 0.00013 -0.00256 -0.00626 -0.00882 3.07133 D20 -1.08480 0.00024 -0.00243 -0.00419 -0.00661 -1.09141 D21 0.99500 0.00019 -0.00252 -0.00515 -0.00767 0.98733 D22 0.98702 -0.00017 -0.00200 -0.01271 -0.01471 0.97230 D23 3.10526 -0.00007 -0.00187 -0.01064 -0.01251 3.09275 D24 -1.09813 -0.00012 -0.00196 -0.01160 -0.01356 -1.11169 D25 -1.10817 -0.00019 -0.00211 -0.01239 -0.01450 -1.12267 D26 1.01007 -0.00008 -0.00198 -0.01031 -0.01229 0.99778 D27 3.08987 -0.00013 -0.00208 -0.01127 -0.01335 3.07652 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04567 -0.00005 0.00010 -0.00145 -0.00135 -1.04702 D31 2.09592 -0.00005 0.00010 -0.00145 -0.00135 2.09457 D32 1.04567 0.00005 -0.00010 0.00145 0.00135 1.04702 D33 -2.09592 0.00005 -0.00010 0.00145 0.00135 -2.09457 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04273 0.00009 0.00017 0.00127 0.00144 -1.04129 D36 1.04273 -0.00009 -0.00017 -0.00127 -0.00144 1.04129 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09886 0.00009 0.00017 0.00127 0.00144 2.10030 D39 -2.09886 -0.00009 -0.00017 -0.00127 -0.00144 -2.10030 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.021445 0.001800 NO RMS Displacement 0.006013 0.001200 NO Predicted change in Energy=-1.913896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004840 0.008383 -0.000047 2 6 0 0.000229 0.000396 1.536640 3 1 0 1.018965 0.003021 1.935572 4 1 0 -0.506867 0.883960 1.935572 5 1 0 -0.515940 -0.893634 1.905131 6 6 0 -1.450562 0.012814 -0.524141 7 1 0 -1.498067 -0.052631 -1.616539 8 1 0 -1.991710 -0.850102 -0.118731 9 1 0 -1.984628 0.917925 -0.211509 10 6 0 0.736378 -1.249816 -0.524141 11 1 0 0.703454 -1.323679 -1.616539 12 1 0 1.787260 -1.259776 -0.211509 13 1 0 0.259645 -2.149922 -0.118731 14 6 0 0.736092 1.274949 -0.497509 15 6 0 0.870240 1.507300 -1.998218 16 1 0 1.410173 2.442491 -2.158477 17 1 0 1.414402 0.688679 -2.482953 18 1 0 -0.110787 1.569247 -2.482953 19 8 0 1.201922 2.081789 0.286349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536715 0.000000 3 H 2.185200 1.094064 0.000000 4 H 2.185200 1.094064 1.761879 0.000000 5 H 2.171301 1.096132 1.777878 1.777878 0.000000 6 C 1.546897 2.520271 3.485520 2.774823 2.756180 7 H 2.208053 3.491453 4.353854 3.804888 3.751536 8 H 2.176532 2.726063 3.743279 3.071138 2.505156 9 H 2.197718 2.799561 3.803758 2.606701 3.149437 10 C 1.546897 2.520271 2.774823 3.485520 2.756180 11 H 2.208053 3.491453 3.804888 4.353854 3.751536 12 H 2.197718 2.799561 2.606701 3.803758 3.149437 13 H 2.176532 2.726063 3.071138 3.743279 2.505156 14 C 1.544793 2.510725 2.760018 2.760018 3.470304 15 C 2.643551 3.939912 4.214224 4.214224 4.787705 16 H 3.543820 4.648189 4.781768 4.781768 5.599335 17 H 2.935045 4.316335 4.488860 4.822113 5.048289 18 H 2.935045 4.316335 4.822113 4.488860 5.048289 19 O 2.411232 2.709149 2.659829 2.659829 3.797979 6 7 8 9 10 6 C 0.000000 7 H 1.095387 0.000000 8 H 1.096277 1.767222 0.000000 9 H 1.096444 1.775621 1.770473 0.000000 10 C 2.525261 2.760314 2.786861 3.492952 0.000000 11 H 2.760314 2.542097 3.119553 3.771562 1.095387 12 H 3.492952 3.771562 3.802243 4.355401 1.096444 13 H 2.786861 3.119553 2.599641 3.802243 1.096277 14 C 2.524905 2.829516 3.478536 2.758909 2.524905 15 C 3.129299 2.861458 4.156991 3.419059 3.129299 16 H 4.093676 3.870037 5.155050 4.199959 4.093676 17 H 3.535782 3.127729 4.422555 4.094559 2.838032 18 H 2.838032 2.303412 3.870487 3.015785 3.535782 19 O 3.460234 3.932768 4.354234 3.428781 3.460234 11 12 13 14 15 11 H 0.000000 12 H 1.775621 0.000000 13 H 1.767222 1.770473 0.000000 14 C 2.829516 2.758909 3.478536 0.000000 15 C 2.861458 3.419059 4.156991 1.524504 0.000000 16 H 3.870037 4.199959 5.155050 2.139242 1.091692 17 H 2.303412 3.015785 3.870487 2.178487 1.096002 18 H 3.127729 4.094559 4.422555 2.178487 1.096002 19 O 3.932768 3.428781 4.354234 1.217547 2.378928 16 17 18 19 16 H 0.000000 17 H 1.783580 0.000000 18 H 1.783580 1.761137 0.000000 19 O 2.480050 3.107239 3.107239 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.584196 0.080781 0.000000 2 6 0 1.096390 1.529625 0.000000 3 1 0 0.743697 2.074171 -0.880939 4 1 0 0.743697 2.074171 0.880939 5 1 0 2.192478 1.539541 0.000000 6 6 0 1.096390 -0.651552 1.262630 7 1 0 0.814467 -1.710004 1.271048 8 1 0 2.190916 -0.602018 1.299820 9 1 0 0.710532 -0.186847 2.177700 10 6 0 1.096390 -0.651552 -1.262630 11 1 0 0.814467 -1.710004 -1.271048 12 1 0 0.710532 -0.186847 -2.177700 13 1 0 2.190916 -0.602018 -1.299820 14 6 0 -0.960569 0.089952 0.000000 15 6 0 -1.705749 -1.240018 0.000000 16 1 0 -2.778516 -1.037624 0.000000 17 1 0 -1.451816 -1.841131 -0.880568 18 1 0 -1.451816 -1.841131 0.880568 19 8 0 -1.583980 1.135791 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1685394 2.2767028 1.8980798 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9794722910 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.08D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/378635/Gau-19603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 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") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=52999185. 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) = -311.094991801 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000264305 -0.000457790 -0.000063460 2 6 -0.000010660 -0.000018464 0.000046383 3 1 -0.000036058 -0.000008975 -0.000021504 4 1 0.000010256 -0.000035715 -0.000021504 5 1 -0.000023624 -0.000040919 0.000072605 6 6 0.000179181 0.000039409 0.000046426 7 1 0.000028703 0.000006314 0.000020803 8 1 -0.000050549 -0.000015472 0.000002564 9 1 0.000023903 -0.000045762 0.000022265 10 6 -0.000055461 0.000174880 0.000046426 11 1 -0.000008883 0.000028015 0.000020803 12 1 -0.000051583 -0.000002181 0.000022265 13 1 0.000011875 -0.000051513 0.000002564 14 6 0.000165338 0.000286374 -0.000372086 15 6 0.000049687 0.000086060 0.000058735 16 1 -0.000005504 -0.000009534 -0.000101346 17 1 0.000047472 0.000011874 0.000143419 18 1 -0.000013453 0.000047049 0.000143419 19 8 0.000003665 0.000006348 -0.000068775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457790 RMS 0.000111262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522830 RMS 0.000082296 Search for a local minimum. Step number 4 out of a maximum of 100 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= -1.88D-05 DEPred=-1.91D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 8.4853D-01 1.5890D-01 Trust test= 9.84D-01 RLast= 5.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00258 0.04971 0.05254 0.05272 0.05272 Eigenvalues --- 0.05336 0.05510 0.05512 0.05560 0.05587 Eigenvalues --- 0.06807 0.07150 0.13479 0.14976 0.15132 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16362 Eigenvalues --- 0.16590 0.22347 0.25110 0.28190 0.28519 Eigenvalues --- 0.28519 0.29021 0.29965 0.34671 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34835 0.35285 Eigenvalues --- 0.73873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27382219D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00195 -0.00195 Iteration 1 RMS(Cart)= 0.00094487 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90397 0.00008 0.00000 0.00013 0.00013 2.90410 R2 2.92321 -0.00020 0.00000 -0.00084 -0.00084 2.92237 R3 2.92321 -0.00020 0.00000 -0.00084 -0.00084 2.92237 R4 2.91924 0.00052 0.00001 0.00207 0.00207 2.92131 R5 2.06748 -0.00004 0.00000 -0.00005 -0.00005 2.06743 R6 2.06748 -0.00004 0.00000 -0.00005 -0.00005 2.06743 R7 2.07139 0.00006 0.00000 0.00016 0.00016 2.07155 R8 2.06998 -0.00002 0.00000 -0.00005 -0.00005 2.06993 R9 2.07166 0.00004 0.00000 0.00015 0.00015 2.07181 R10 2.07198 -0.00004 0.00000 -0.00008 -0.00008 2.07190 R11 2.06998 -0.00002 0.00000 -0.00005 -0.00005 2.06993 R12 2.07198 -0.00004 0.00000 -0.00008 -0.00008 2.07190 R13 2.07166 0.00004 0.00000 0.00015 0.00015 2.07181 R14 2.88090 -0.00020 0.00000 -0.00065 -0.00065 2.88024 R15 2.30083 -0.00004 0.00000 -0.00015 -0.00015 2.30068 R16 2.06300 0.00000 0.00000 0.00005 0.00006 2.06305 R17 2.07114 -0.00005 0.00000 -0.00012 -0.00012 2.07103 R18 2.07114 -0.00005 0.00000 -0.00012 -0.00012 2.07103 A1 1.91345 -0.00002 0.00000 -0.00007 -0.00007 1.91338 A2 1.91345 -0.00002 0.00000 -0.00007 -0.00007 1.91338 A3 1.90467 0.00006 -0.00001 0.00026 0.00025 1.90491 A4 1.90973 0.00003 0.00001 0.00025 0.00026 1.90999 A5 1.91125 -0.00002 0.00000 -0.00018 -0.00018 1.91107 A6 1.91125 -0.00002 0.00000 -0.00018 -0.00018 1.91107 A7 1.94102 -0.00002 0.00000 -0.00004 -0.00004 1.94098 A8 1.94102 -0.00002 0.00000 -0.00004 -0.00004 1.94098 A9 1.91965 0.00009 0.00000 0.00073 0.00073 1.92038 A10 1.87202 0.00001 0.00000 -0.00023 -0.00023 1.87179 A11 1.89426 -0.00003 0.00000 -0.00023 -0.00023 1.89403 A12 1.89426 -0.00003 0.00000 -0.00023 -0.00023 1.89403 A13 1.95898 -0.00004 0.00000 -0.00011 -0.00011 1.95888 A14 1.91440 0.00006 0.00000 0.00038 0.00038 1.91478 A15 1.94340 -0.00003 0.00001 0.00002 0.00003 1.94342 A16 1.87587 0.00000 0.00000 -0.00004 -0.00004 1.87583 A17 1.88867 0.00003 0.00000 0.00013 0.00013 1.88881 A18 1.87957 -0.00002 0.00000 -0.00041 -0.00041 1.87916 A19 1.95898 -0.00004 0.00000 -0.00011 -0.00011 1.95888 A20 1.94340 -0.00003 0.00001 0.00002 0.00003 1.94342 A21 1.91440 0.00006 0.00000 0.00038 0.00038 1.91478 A22 1.88867 0.00003 0.00000 0.00013 0.00013 1.88881 A23 1.87587 0.00000 0.00000 -0.00004 -0.00004 1.87583 A24 1.87957 -0.00002 0.00000 -0.00041 -0.00041 1.87916 A25 2.07557 0.00002 -0.00001 -0.00033 -0.00034 2.07523 A26 2.11427 0.00006 0.00000 0.00038 0.00038 2.11465 A27 2.09334 -0.00008 0.00001 -0.00005 -0.00004 2.09330 A28 1.89504 0.00021 0.00001 0.00156 0.00157 1.89661 A29 1.94467 -0.00018 0.00000 -0.00109 -0.00109 1.94358 A30 1.94467 -0.00018 0.00000 -0.00109 -0.00109 1.94358 A31 1.90642 -0.00001 0.00000 -0.00006 -0.00006 1.90636 A32 1.90642 -0.00001 0.00000 -0.00006 -0.00006 1.90636 A33 1.86609 0.00017 0.00000 0.00073 0.00073 1.86682 D1 -3.13582 0.00001 0.00001 0.00028 0.00029 -3.13553 D2 -1.05062 0.00000 0.00001 -0.00006 -0.00006 -1.05067 D3 1.04838 0.00001 0.00001 0.00011 0.00012 1.04849 D4 1.05062 0.00000 -0.00001 0.00006 0.00006 1.05067 D5 3.13582 -0.00001 -0.00001 -0.00028 -0.00029 3.13553 D6 -1.04838 -0.00001 -0.00001 -0.00011 -0.00012 -1.04849 D7 -1.04260 0.00001 0.00000 0.00017 0.00017 -1.04243 D8 1.04260 -0.00001 0.00000 -0.00017 -0.00017 1.04243 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07133 0.00001 0.00002 -0.00107 -0.00105 -3.07238 D11 -0.98733 0.00002 0.00001 -0.00093 -0.00091 -0.98825 D12 1.09141 0.00001 0.00001 -0.00118 -0.00117 1.09025 D13 -0.97230 -0.00001 0.00003 -0.00105 -0.00102 -0.97332 D14 1.11169 0.00000 0.00003 -0.00091 -0.00088 1.11081 D15 -3.09275 -0.00001 0.00002 -0.00116 -0.00113 -3.09388 D16 1.12267 -0.00003 0.00003 -0.00122 -0.00120 1.12147 D17 -3.07652 -0.00002 0.00003 -0.00109 -0.00106 -3.07758 D18 -0.99778 -0.00003 0.00002 -0.00133 -0.00131 -0.99909 D19 3.07133 -0.00001 -0.00002 0.00107 0.00105 3.07238 D20 -1.09141 -0.00001 -0.00001 0.00118 0.00117 -1.09025 D21 0.98733 -0.00002 -0.00001 0.00093 0.00091 0.98825 D22 0.97230 0.00001 -0.00003 0.00105 0.00102 0.97332 D23 3.09275 0.00001 -0.00002 0.00116 0.00113 3.09388 D24 -1.11169 0.00000 -0.00003 0.00091 0.00088 -1.11081 D25 -1.12267 0.00003 -0.00003 0.00122 0.00120 -1.12147 D26 0.99778 0.00003 -0.00002 0.00133 0.00131 0.99909 D27 3.07652 0.00002 -0.00003 0.00109 0.00106 3.07758 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04702 -0.00001 0.00000 -0.00004 -0.00005 -1.04707 D31 2.09457 -0.00001 0.00000 -0.00004 -0.00005 2.09452 D32 1.04702 0.00001 0.00000 0.00004 0.00005 1.04707 D33 -2.09457 0.00001 0.00000 0.00004 0.00005 -2.09452 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04129 0.00001 0.00000 0.00027 0.00027 -1.04102 D36 1.04129 -0.00001 0.00000 -0.00027 -0.00027 1.04102 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10030 0.00001 0.00000 0.00027 0.00027 2.10057 D39 -2.10030 -0.00001 0.00000 -0.00027 -0.00027 -2.10057 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004346 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-1.408591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004722 0.008180 -0.000049 2 6 0 -0.000044 -0.000076 1.536704 3 1 0 1.018643 0.002654 1.935691 4 1 0 -0.507023 0.883497 1.935691 5 1 0 -0.516156 -0.894008 1.905768 6 6 0 -1.450244 0.012870 -0.524035 7 1 0 -1.497580 -0.051317 -1.616488 8 1 0 -1.991621 -0.850512 -0.119712 9 1 0 -1.984576 0.917389 -0.210296 10 6 0 0.736268 -1.249513 -0.524035 11 1 0 0.704348 -1.322601 -1.616488 12 1 0 1.786770 -1.259999 -0.210296 13 1 0 0.259245 -2.150051 -0.119712 14 6 0 0.736482 1.275625 -0.497928 15 6 0 0.870311 1.507423 -1.998402 16 1 0 1.410100 2.442365 -2.160777 17 1 0 1.414230 0.688007 -2.481926 18 1 0 -0.111283 1.568762 -2.481926 19 8 0 1.202449 2.082702 0.285483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536782 0.000000 3 H 2.185213 1.094039 0.000000 4 H 2.185213 1.094039 1.761688 0.000000 5 H 2.171957 1.096218 1.777781 1.777781 0.000000 6 C 1.546451 2.519899 3.485077 2.774511 2.756609 7 H 2.207561 3.491111 4.353420 3.804347 3.752280 8 H 2.176479 2.726414 3.743563 3.071727 2.506284 9 H 2.197311 2.798592 3.802805 2.605681 3.148833 10 C 1.546451 2.519899 2.774511 3.485077 2.756609 11 H 2.207561 3.491111 3.804347 4.353420 3.752280 12 H 2.197311 2.798592 2.605681 3.802805 3.148833 13 H 2.176479 2.726414 3.071727 3.743563 2.506284 14 C 1.545889 2.511894 2.760901 2.760901 3.471911 15 C 2.643934 3.940437 4.214668 4.214668 4.788706 16 H 3.545291 4.650311 4.783982 4.783982 5.601664 17 H 2.934039 4.315439 4.487932 4.821283 5.047873 18 H 2.934039 4.315439 4.821283 4.487932 5.047873 19 O 2.412410 2.710998 2.661499 2.661499 3.799965 6 7 8 9 10 6 C 0.000000 7 H 1.095360 0.000000 8 H 1.096355 1.767237 0.000000 9 H 1.096402 1.775650 1.770234 0.000000 10 C 2.524767 2.760290 2.786406 3.492405 0.000000 11 H 2.760290 2.542567 3.119528 3.771637 1.095360 12 H 3.492405 3.771637 3.801595 4.354776 1.096402 13 H 2.786406 3.119528 2.599077 3.801595 1.096355 14 C 2.525273 2.828955 3.479376 2.759570 2.525273 15 C 3.129285 2.860496 4.156921 3.419919 3.129285 16 H 4.094257 3.869019 5.155647 4.201637 4.094257 17 H 3.534736 3.126375 4.421189 4.094484 2.836715 18 H 2.836715 2.301187 3.868929 3.015595 3.534736 19 O 3.460680 3.932135 4.355458 3.429414 3.460680 11 12 13 14 15 11 H 0.000000 12 H 1.775650 0.000000 13 H 1.767237 1.770234 0.000000 14 C 2.828955 2.759570 3.479376 0.000000 15 C 2.860496 3.419919 4.156921 1.524160 0.000000 16 H 3.869019 4.201637 5.155647 2.140119 1.091722 17 H 2.301187 3.015595 3.868929 2.177357 1.095940 18 H 3.126375 4.094484 4.421189 2.177357 1.095940 19 O 3.932135 3.429414 4.355458 1.217469 2.378528 16 17 18 19 16 H 0.000000 17 H 1.783515 0.000000 18 H 1.783515 1.761511 0.000000 19 O 2.481262 3.106216 3.106216 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.584608 0.080959 0.000000 2 6 0 1.096654 1.529927 0.000000 3 1 0 0.743742 2.074435 -0.880844 4 1 0 0.743742 2.074435 0.880844 5 1 0 2.192819 1.540773 0.000000 6 6 0 1.096654 -0.650963 1.262383 7 1 0 0.813942 -1.709173 1.271284 8 1 0 2.191297 -0.602276 1.299539 9 1 0 0.711620 -0.185546 2.177388 10 6 0 1.096654 -0.650963 -1.262383 11 1 0 0.813942 -1.709173 -1.271284 12 1 0 0.711620 -0.185546 -2.177388 13 1 0 2.191297 -0.602276 -1.299539 14 6 0 -0.961257 0.089575 0.000000 15 6 0 -1.705330 -1.240620 0.000000 16 1 0 -2.778583 -1.040662 0.000000 17 1 0 -1.450043 -1.840772 -0.880755 18 1 0 -1.450043 -1.840772 0.880755 19 8 0 -1.585407 1.134883 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1694215 2.2758466 1.8975494 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9671538365 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.08D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/378635/Gau-19603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000197 Ang= -0.02 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") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=52999185. 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) = -311.094993160 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000058999 -0.000102189 0.000009575 2 6 0.000035676 0.000061792 0.000061781 3 1 -0.000003851 -0.000011401 -0.000018744 4 1 -0.000007948 -0.000009036 -0.000018744 5 1 -0.000007560 -0.000013095 -0.000018990 6 6 -0.000002144 0.000002229 0.000009451 7 1 -0.000004403 0.000001822 0.000003343 8 1 -0.000001522 -0.000004352 -0.000013329 9 1 0.000017021 -0.000001873 0.000002293 10 6 0.000003003 -0.000000742 0.000009451 11 1 0.000003779 -0.000002902 0.000003343 12 1 -0.000010132 0.000013804 0.000002293 13 1 -0.000003008 -0.000003494 -0.000013329 14 6 0.000059704 0.000103411 -0.000157155 15 6 -0.000005497 -0.000009521 -0.000020958 16 1 -0.000014250 -0.000024681 0.000017492 17 1 0.000022162 0.000011978 0.000022326 18 1 -0.000000708 0.000025182 0.000022326 19 8 -0.000021322 -0.000036931 0.000097577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157155 RMS 0.000037465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143719 RMS 0.000023984 Search for a local minimum. Step number 5 out of a maximum of 100 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= -1.36D-06 DEPred=-1.41D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-03 DXNew= 8.4853D-01 1.7858D-02 Trust test= 9.65D-01 RLast= 5.95D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00257 0.04946 0.05126 0.05272 0.05272 Eigenvalues --- 0.05302 0.05484 0.05505 0.05559 0.05605 Eigenvalues --- 0.06980 0.07144 0.13679 0.14933 0.14979 Eigenvalues --- 0.15553 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16471 Eigenvalues --- 0.16635 0.21783 0.25049 0.28219 0.28505 Eigenvalues --- 0.28519 0.29651 0.30217 0.34634 0.34777 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34836 0.34993 0.35207 Eigenvalues --- 0.74918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.18756715D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03614 -0.02936 -0.00679 Iteration 1 RMS(Cart)= 0.00042001 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.29D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90410 0.00001 0.00000 0.00003 0.00003 2.90412 R2 2.92237 -0.00001 -0.00004 -0.00010 -0.00014 2.92223 R3 2.92237 -0.00001 -0.00004 -0.00010 -0.00014 2.92223 R4 2.92131 0.00007 0.00009 0.00039 0.00049 2.92179 R5 2.06743 -0.00001 0.00000 -0.00003 -0.00003 2.06741 R6 2.06743 -0.00001 0.00000 -0.00003 -0.00003 2.06741 R7 2.07155 0.00000 0.00000 0.00003 0.00003 2.07158 R8 2.06993 -0.00001 0.00000 -0.00002 -0.00002 2.06991 R9 2.07181 0.00000 0.00001 0.00001 0.00002 2.07183 R10 2.07190 -0.00001 0.00000 -0.00003 -0.00003 2.07187 R11 2.06993 -0.00001 0.00000 -0.00002 -0.00002 2.06991 R12 2.07190 -0.00001 0.00000 -0.00003 -0.00003 2.07187 R13 2.07181 0.00000 0.00001 0.00001 0.00002 2.07183 R14 2.88024 -0.00003 -0.00002 -0.00014 -0.00016 2.88009 R15 2.30068 0.00003 0.00000 0.00003 0.00003 2.30072 R16 2.06305 -0.00003 0.00001 -0.00010 -0.00009 2.06296 R17 2.07103 0.00000 0.00000 -0.00002 -0.00003 2.07100 R18 2.07103 0.00000 0.00000 -0.00002 -0.00003 2.07100 A1 1.91338 0.00001 0.00001 0.00001 0.00002 1.91340 A2 1.91338 0.00001 0.00001 0.00001 0.00002 1.91340 A3 1.90491 -0.00004 -0.00003 -0.00046 -0.00049 1.90442 A4 1.90999 0.00000 0.00003 0.00021 0.00024 1.91023 A5 1.91107 0.00001 -0.00002 0.00012 0.00011 1.91117 A6 1.91107 0.00001 -0.00002 0.00012 0.00011 1.91117 A7 1.94098 -0.00002 0.00001 -0.00010 -0.00009 1.94088 A8 1.94098 -0.00002 0.00001 -0.00010 -0.00009 1.94088 A9 1.92038 -0.00002 0.00003 -0.00011 -0.00008 1.92030 A10 1.87179 0.00002 -0.00002 0.00018 0.00016 1.87195 A11 1.89403 0.00002 -0.00002 0.00008 0.00006 1.89409 A12 1.89403 0.00002 -0.00002 0.00008 0.00006 1.89409 A13 1.95888 0.00001 0.00000 0.00006 0.00005 1.95893 A14 1.91478 0.00001 0.00001 0.00010 0.00011 1.91489 A15 1.94342 -0.00002 0.00002 -0.00018 -0.00016 1.94327 A16 1.87583 -0.00001 -0.00001 -0.00004 -0.00005 1.87578 A17 1.88881 0.00001 0.00000 0.00003 0.00003 1.88883 A18 1.87916 0.00001 -0.00003 0.00005 0.00002 1.87917 A19 1.95888 0.00001 0.00000 0.00006 0.00005 1.95893 A20 1.94342 -0.00002 0.00002 -0.00018 -0.00016 1.94327 A21 1.91478 0.00001 0.00001 0.00010 0.00011 1.91489 A22 1.88881 0.00001 0.00000 0.00003 0.00003 1.88883 A23 1.87583 -0.00001 -0.00001 -0.00004 -0.00005 1.87578 A24 1.87916 0.00001 -0.00003 0.00005 0.00002 1.87917 A25 2.07523 0.00006 -0.00005 0.00025 0.00021 2.07544 A26 2.11465 -0.00014 0.00002 -0.00057 -0.00054 2.11411 A27 2.09330 0.00008 0.00002 0.00031 0.00034 2.09364 A28 1.89661 -0.00001 0.00008 -0.00004 0.00004 1.89664 A29 1.94358 -0.00001 -0.00004 -0.00012 -0.00016 1.94342 A30 1.94358 -0.00001 -0.00004 -0.00012 -0.00016 1.94342 A31 1.90636 0.00000 0.00000 -0.00004 -0.00005 1.90631 A32 1.90636 0.00000 0.00000 -0.00004 -0.00005 1.90631 A33 1.86682 0.00003 0.00002 0.00037 0.00038 1.86720 D1 -3.13553 0.00000 0.00003 0.00009 0.00012 -3.13541 D2 -1.05067 0.00001 0.00002 0.00018 0.00020 -1.05048 D3 1.04849 0.00000 0.00003 0.00013 0.00016 1.04865 D4 1.05067 -0.00001 -0.00002 -0.00018 -0.00020 1.05048 D5 3.13553 0.00000 -0.00003 -0.00009 -0.00012 3.13541 D6 -1.04849 0.00000 -0.00003 -0.00013 -0.00016 -1.04865 D7 -1.04243 0.00000 0.00001 -0.00004 -0.00004 -1.04247 D8 1.04243 0.00000 -0.00001 0.00004 0.00004 1.04247 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07238 -0.00002 0.00002 -0.00070 -0.00068 -3.07306 D11 -0.98825 -0.00002 0.00002 -0.00065 -0.00064 -0.98888 D12 1.09025 -0.00002 0.00000 -0.00065 -0.00064 1.08960 D13 -0.97332 -0.00001 0.00006 -0.00056 -0.00050 -0.97383 D14 1.11081 0.00000 0.00006 -0.00052 -0.00046 1.11035 D15 -3.09388 0.00000 0.00004 -0.00051 -0.00046 -3.09435 D16 1.12147 0.00002 0.00006 -0.00021 -0.00016 1.12131 D17 -3.07758 0.00002 0.00005 -0.00017 -0.00011 -3.07769 D18 -0.99909 0.00002 0.00004 -0.00016 -0.00012 -0.99921 D19 3.07238 0.00002 -0.00002 0.00070 0.00068 3.07306 D20 -1.09025 0.00002 0.00000 0.00065 0.00064 -1.08960 D21 0.98825 0.00002 -0.00002 0.00065 0.00064 0.98888 D22 0.97332 0.00001 -0.00006 0.00056 0.00050 0.97383 D23 3.09388 0.00000 -0.00004 0.00051 0.00046 3.09435 D24 -1.11081 0.00000 -0.00006 0.00052 0.00046 -1.11035 D25 -1.12147 -0.00002 -0.00006 0.00021 0.00016 -1.12131 D26 0.99909 -0.00002 -0.00004 0.00016 0.00012 0.99921 D27 3.07758 -0.00002 -0.00005 0.00017 0.00011 3.07769 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04707 -0.00001 -0.00001 -0.00020 -0.00021 -1.04728 D31 2.09452 -0.00001 -0.00001 -0.00020 -0.00021 2.09431 D32 1.04707 0.00001 0.00001 0.00020 0.00021 1.04728 D33 -2.09452 0.00001 0.00001 0.00020 0.00021 -2.09431 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04102 -0.00001 0.00002 -0.00015 -0.00013 -1.04115 D36 1.04102 0.00001 -0.00002 0.00015 0.00013 1.04115 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10057 -0.00001 0.00002 -0.00015 -0.00013 2.10044 D39 -2.10057 0.00001 -0.00002 0.00015 0.00013 -2.10044 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.541101D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5465 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5459 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.094 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0962 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0954 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0964 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0964 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0954 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(14,15) 1.5242 -DE/DX = 0.0 ! ! R15 R(14,19) 1.2175 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6287 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6287 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.1434 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4342 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4961 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4961 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2098 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.2098 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.0296 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.2456 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5201 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5201 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2354 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.7088 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.35 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.477 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2206 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6678 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2354 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.35 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.7088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.2206 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.477 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6678 -DE/DX = 0.0 ! ! A25 A(1,14,15) 118.9021 -DE/DX = 0.0001 ! ! A26 A(1,14,19) 121.1606 -DE/DX = -0.0001 ! ! A27 A(15,14,19) 119.9373 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 108.6676 -DE/DX = 0.0 ! ! A29 A(14,15,17) 111.3588 -DE/DX = 0.0 ! ! A30 A(14,15,18) 111.3588 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.2262 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.2262 -DE/DX = 0.0 ! ! A33 A(17,15,18) 106.9607 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6525 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.199 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0742 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.199 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.6525 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0742 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -59.7267 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.7267 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.0343 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.6223 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 62.4665 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.7673 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6447 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.2665 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 64.2557 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -176.3323 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -57.2435 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 176.0343 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -62.4665 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 56.6223 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.7673 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.2665 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.6447 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.2557 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 57.2435 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 176.3323 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) 0.0 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.9926 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 120.0074 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 59.9926 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) -120.0074 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,17) -59.646 -DE/DX = 0.0 ! ! D36 D(1,14,15,18) 59.646 -DE/DX = 0.0 ! ! D37 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(19,14,15,17) 120.354 -DE/DX = 0.0 ! ! D39 D(19,14,15,18) -120.354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004722 0.008180 -0.000049 2 6 0 -0.000044 -0.000076 1.536704 3 1 0 1.018643 0.002654 1.935691 4 1 0 -0.507023 0.883497 1.935691 5 1 0 -0.516156 -0.894008 1.905768 6 6 0 -1.450244 0.012870 -0.524035 7 1 0 -1.497580 -0.051317 -1.616488 8 1 0 -1.991621 -0.850512 -0.119712 9 1 0 -1.984576 0.917389 -0.210296 10 6 0 0.736268 -1.249513 -0.524035 11 1 0 0.704348 -1.322601 -1.616488 12 1 0 1.786770 -1.259999 -0.210296 13 1 0 0.259245 -2.150051 -0.119712 14 6 0 0.736482 1.275625 -0.497928 15 6 0 0.870311 1.507423 -1.998402 16 1 0 1.410100 2.442365 -2.160777 17 1 0 1.414230 0.688007 -2.481926 18 1 0 -0.111283 1.568762 -2.481926 19 8 0 1.202449 2.082702 0.285483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536782 0.000000 3 H 2.185213 1.094039 0.000000 4 H 2.185213 1.094039 1.761688 0.000000 5 H 2.171957 1.096218 1.777781 1.777781 0.000000 6 C 1.546451 2.519899 3.485077 2.774511 2.756609 7 H 2.207561 3.491111 4.353420 3.804347 3.752280 8 H 2.176479 2.726414 3.743563 3.071727 2.506284 9 H 2.197311 2.798592 3.802805 2.605681 3.148833 10 C 1.546451 2.519899 2.774511 3.485077 2.756609 11 H 2.207561 3.491111 3.804347 4.353420 3.752280 12 H 2.197311 2.798592 2.605681 3.802805 3.148833 13 H 2.176479 2.726414 3.071727 3.743563 2.506284 14 C 1.545889 2.511894 2.760901 2.760901 3.471911 15 C 2.643934 3.940437 4.214668 4.214668 4.788706 16 H 3.545291 4.650311 4.783982 4.783982 5.601664 17 H 2.934039 4.315439 4.487932 4.821283 5.047873 18 H 2.934039 4.315439 4.821283 4.487932 5.047873 19 O 2.412410 2.710998 2.661499 2.661499 3.799965 6 7 8 9 10 6 C 0.000000 7 H 1.095360 0.000000 8 H 1.096355 1.767237 0.000000 9 H 1.096402 1.775650 1.770234 0.000000 10 C 2.524767 2.760290 2.786406 3.492405 0.000000 11 H 2.760290 2.542567 3.119528 3.771637 1.095360 12 H 3.492405 3.771637 3.801595 4.354776 1.096402 13 H 2.786406 3.119528 2.599077 3.801595 1.096355 14 C 2.525273 2.828955 3.479376 2.759570 2.525273 15 C 3.129285 2.860496 4.156921 3.419919 3.129285 16 H 4.094257 3.869019 5.155647 4.201637 4.094257 17 H 3.534736 3.126375 4.421189 4.094484 2.836715 18 H 2.836715 2.301187 3.868929 3.015595 3.534736 19 O 3.460680 3.932135 4.355458 3.429414 3.460680 11 12 13 14 15 11 H 0.000000 12 H 1.775650 0.000000 13 H 1.767237 1.770234 0.000000 14 C 2.828955 2.759570 3.479376 0.000000 15 C 2.860496 3.419919 4.156921 1.524160 0.000000 16 H 3.869019 4.201637 5.155647 2.140119 1.091722 17 H 2.301187 3.015595 3.868929 2.177357 1.095940 18 H 3.126375 4.094484 4.421189 2.177357 1.095940 19 O 3.932135 3.429414 4.355458 1.217469 2.378528 16 17 18 19 16 H 0.000000 17 H 1.783515 0.000000 18 H 1.783515 1.761511 0.000000 19 O 2.481262 3.106216 3.106216 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.584608 0.080959 0.000000 2 6 0 1.096654 1.529927 0.000000 3 1 0 0.743742 2.074435 -0.880844 4 1 0 0.743742 2.074435 0.880844 5 1 0 2.192819 1.540773 0.000000 6 6 0 1.096654 -0.650963 1.262383 7 1 0 0.813942 -1.709173 1.271284 8 1 0 2.191297 -0.602276 1.299539 9 1 0 0.711620 -0.185546 2.177388 10 6 0 1.096654 -0.650963 -1.262383 11 1 0 0.813942 -1.709173 -1.271284 12 1 0 0.711620 -0.185546 -2.177388 13 1 0 2.191297 -0.602276 -1.299539 14 6 0 -0.961257 0.089575 0.000000 15 6 0 -1.705330 -1.240620 0.000000 16 1 0 -2.778583 -1.040662 0.000000 17 1 0 -1.450043 -1.840772 -0.880755 18 1 0 -1.450043 -1.840772 0.880755 19 8 0 -1.585407 1.134883 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1694215 2.2758466 1.8975494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13394 -10.26991 -10.20603 -10.18719 -10.18541 Alpha occ. eigenvalues -- -10.18540 -10.16949 -1.03379 -0.81951 -0.73620 Alpha occ. eigenvalues -- -0.69389 -0.68244 -0.60590 -0.50201 -0.47567 Alpha occ. eigenvalues -- -0.45151 -0.44985 -0.43133 -0.41853 -0.40518 Alpha occ. eigenvalues -- -0.38810 -0.38416 -0.36902 -0.35284 -0.35186 Alpha occ. eigenvalues -- -0.33107 -0.33022 -0.23772 Alpha virt. eigenvalues -- -0.00975 0.07272 0.12037 0.12654 0.12983 Alpha virt. eigenvalues -- 0.14888 0.15362 0.15434 0.17636 0.19008 Alpha virt. eigenvalues -- 0.19193 0.20157 0.20966 0.23167 0.23420 Alpha virt. eigenvalues -- 0.24230 0.24929 0.31227 0.35340 0.48538 Alpha virt. eigenvalues -- 0.49974 0.49991 0.53178 0.55811 0.59006 Alpha virt. eigenvalues -- 0.59149 0.60831 0.65854 0.69186 0.69228 Alpha virt. eigenvalues -- 0.70255 0.72477 0.73668 0.80217 0.82565 Alpha virt. eigenvalues -- 0.82752 0.85514 0.87782 0.87970 0.88823 Alpha virt. eigenvalues -- 0.89428 0.89719 0.91391 0.92639 0.93639 Alpha virt. eigenvalues -- 0.93866 0.94494 0.97817 0.99639 1.00664 Alpha virt. eigenvalues -- 1.04674 1.06962 1.14803 1.15818 1.30445 Alpha virt. eigenvalues -- 1.35102 1.37947 1.46305 1.51717 1.58540 Alpha virt. eigenvalues -- 1.65301 1.66916 1.70485 1.71576 1.78985 Alpha virt. eigenvalues -- 1.79790 1.83196 1.85596 1.87842 1.92016 Alpha virt. eigenvalues -- 1.96058 1.96957 1.98083 2.07733 2.08650 Alpha virt. eigenvalues -- 2.10757 2.13364 2.18217 2.21593 2.24766 Alpha virt. eigenvalues -- 2.25653 2.26570 2.26587 2.36017 2.37871 Alpha virt. eigenvalues -- 2.46672 2.48744 2.55964 2.65499 2.69760 Alpha virt. eigenvalues -- 2.70542 2.78451 2.97272 3.01671 4.02055 Alpha virt. eigenvalues -- 4.12588 4.24868 4.29061 4.33147 4.47182 Alpha virt. eigenvalues -- 4.68644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093113 0.362662 -0.027666 -0.027666 -0.030980 0.356433 2 C 0.362662 5.120977 0.371163 0.371163 0.359104 -0.058895 3 H -0.027666 0.371163 0.555616 -0.026966 -0.030545 0.005416 4 H -0.027666 0.371163 -0.026966 0.555616 -0.030545 -0.003923 5 H -0.030980 0.359104 -0.030545 -0.030545 0.599444 -0.005148 6 C 0.356433 -0.058895 0.005416 -0.003923 -0.005148 5.161186 7 H -0.027665 0.005438 -0.000185 -0.000031 -0.000037 0.364220 8 H -0.027730 -0.005511 -0.000019 -0.000278 0.003780 0.369963 9 H -0.032864 -0.003450 -0.000063 0.003861 -0.000093 0.369703 10 C 0.356433 -0.058895 -0.003923 0.005416 -0.005148 -0.056936 11 H -0.027665 0.005438 -0.000031 -0.000185 -0.000037 -0.005130 12 H -0.032864 -0.003450 0.003861 -0.000063 -0.000093 0.005578 13 H -0.027730 -0.005511 -0.000278 -0.000019 0.003780 -0.005176 14 C 0.300646 -0.039733 -0.005150 -0.005150 0.005408 -0.041157 15 C -0.136805 0.006943 0.000141 0.000141 -0.000084 0.000062 16 H 0.005920 -0.000156 -0.000005 -0.000005 0.000002 -0.000010 17 H 0.002368 -0.000049 -0.000017 -0.000004 -0.000003 -0.000537 18 H 0.002368 -0.000049 -0.000004 -0.000017 -0.000003 0.001173 19 O -0.090060 0.004703 0.004394 0.004394 0.000712 0.000617 7 8 9 10 11 12 1 C -0.027665 -0.027730 -0.032864 0.356433 -0.027665 -0.032864 2 C 0.005438 -0.005511 -0.003450 -0.058895 0.005438 -0.003450 3 H -0.000185 -0.000019 -0.000063 -0.003923 -0.000031 0.003861 4 H -0.000031 -0.000278 0.003861 0.005416 -0.000185 -0.000063 5 H -0.000037 0.003780 -0.000093 -0.005148 -0.000037 -0.000093 6 C 0.364220 0.369963 0.369703 -0.056936 -0.005130 0.005578 7 H 0.576633 -0.029114 -0.030933 -0.005130 0.004081 -0.000043 8 H -0.029114 0.564139 -0.029031 -0.005176 -0.000122 -0.000059 9 H -0.030933 -0.029031 0.563891 0.005578 -0.000043 -0.000180 10 C -0.005130 -0.005176 0.005578 5.161186 0.364220 0.369703 11 H 0.004081 -0.000122 -0.000043 0.364220 0.576633 -0.030933 12 H -0.000043 -0.000059 -0.000180 0.369703 -0.030933 0.563891 13 H -0.000122 0.004242 -0.000059 0.369963 -0.029114 -0.029031 14 C -0.005893 0.003535 -0.001437 -0.041157 -0.005893 -0.001437 15 C 0.002075 -0.000169 0.000241 0.000062 0.002075 0.000241 16 H -0.000022 0.000003 -0.000039 -0.000010 -0.000022 -0.000039 17 H 0.000096 -0.000014 0.000021 0.001173 0.002413 0.000138 18 H 0.002413 0.000063 0.000138 -0.000537 0.000096 0.000021 19 O -0.000011 -0.000072 0.000651 0.000617 -0.000011 0.000651 13 14 15 16 17 18 1 C -0.027730 0.300646 -0.136805 0.005920 0.002368 0.002368 2 C -0.005511 -0.039733 0.006943 -0.000156 -0.000049 -0.000049 3 H -0.000278 -0.005150 0.000141 -0.000005 -0.000017 -0.000004 4 H -0.000019 -0.005150 0.000141 -0.000005 -0.000004 -0.000017 5 H 0.003780 0.005408 -0.000084 0.000002 -0.000003 -0.000003 6 C -0.005176 -0.041157 0.000062 -0.000010 -0.000537 0.001173 7 H -0.000122 -0.005893 0.002075 -0.000022 0.000096 0.002413 8 H 0.004242 0.003535 -0.000169 0.000003 -0.000014 0.000063 9 H -0.000059 -0.001437 0.000241 -0.000039 0.000021 0.000138 10 C 0.369963 -0.041157 0.000062 -0.000010 0.001173 -0.000537 11 H -0.029114 -0.005893 0.002075 -0.000022 0.002413 0.000096 12 H -0.029031 -0.001437 0.000241 -0.000039 0.000138 0.000021 13 H 0.564139 0.003535 -0.000169 0.000003 0.000063 -0.000014 14 C 0.003535 4.515094 0.324748 -0.019012 -0.021564 -0.021564 15 C -0.000169 0.324748 5.376807 0.347320 0.352052 0.352052 16 H 0.000003 -0.019012 0.347320 0.524491 -0.021971 -0.021971 17 H 0.000063 -0.021564 0.352052 -0.021971 0.541985 -0.027576 18 H -0.000014 -0.021564 0.352052 -0.021971 -0.027576 0.541985 19 O -0.000072 0.594546 -0.086516 0.006611 0.001469 0.001469 19 1 C -0.090060 2 C 0.004703 3 H 0.004394 4 H 0.004394 5 H 0.000712 6 C 0.000617 7 H -0.000011 8 H -0.000072 9 H 0.000651 10 C 0.000617 11 H -0.000011 12 H 0.000651 13 H -0.000072 14 C 0.594546 15 C -0.086516 16 H 0.006611 17 H 0.001469 18 H 0.001469 19 O 7.996952 Mulliken charges: 1 1 C 0.009750 2 C -0.431893 3 H 0.154260 4 H 0.154260 5 H 0.130485 6 C -0.457439 7 H 0.144230 8 H 0.151572 9 H 0.154108 10 C -0.457439 11 H 0.144230 12 H 0.154108 13 H 0.151572 14 C 0.461635 15 C -0.541219 16 H 0.178911 17 H 0.169956 18 H 0.169956 19 O -0.441041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009750 2 C 0.007111 6 C -0.007530 10 C -0.007530 14 C 0.461635 15 C -0.022395 19 O -0.441041 Electronic spatial extent (au): = 812.7374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4723 Y= -2.2618 Z= 0.0000 Tot= 2.6987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6980 YY= -46.4330 ZZ= -43.5560 XY= 3.9307 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1357 YY= -0.8707 ZZ= 2.0063 XY= 3.9307 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5964 YYY= -0.6340 ZZZ= 0.0000 XYY= 0.5933 XXY= -5.5232 XXZ= 0.0000 XZZ= -3.5534 YZZ= 2.3263 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.2005 YYYY= -350.1927 ZZZZ= -227.4130 XXXY= -16.1565 XXXZ= 0.0000 YYYX= -23.8728 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -151.2093 XXZZ= -123.1608 YYZZ= -93.6849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.0716 N-N= 3.239671538365D+02 E-N=-1.370109804676D+03 KE= 3.080918133137D+02 Symmetry A' KE= 2.593231168883D+02 Symmetry A" KE= 4.876869642531D+01 B after Tr= -0.003035 -0.005257 0.004747 Rot= 1.000000 0.000447 -0.000258 0.000000 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 H,15,B16,14,A15,1,D14,0 H,15,B17,14,A16,1,D15,0 O,14,B18,1,A17,2,D16,0 Variables: B1=1.53678248 B2=1.09403915 B3=1.09403915 B4=1.09621829 B5=1.54645125 B6=1.09535988 B7=1.09635534 B8=1.09640192 B9=1.54645125 B10=1.09535988 B11=1.09640192 B12=1.09635534 B13=1.54588907 B14=1.52415971 B15=1.09172153 B16=1.0959399 B17=1.0959399 B18=1.21746946 A1=111.20978294 A2=111.20978294 A3=110.02959327 A4=109.62865882 A5=112.23537704 A6=109.70879497 A7=111.35002717 A8=109.62865882 A9=112.23537704 A10=111.35002717 A11=109.70879497 A12=109.1433605 A13=118.90206938 A14=108.66762219 A15=111.35880952 A16=111.35880952 A17=121.16063809 D1=119.45343099 D2=-120.2732845 D3=-179.65246667 D4=-176.03432124 D5=-56.62232241 D6=62.466461 D7=60.19903567 D8=176.03432124 D9=-62.466461 D10=56.62232241 D11=-59.7267155 D12=180. D13=180. D14=-59.64604485 D15=59.64604485 D16=0. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H12O1\BESSELMAN\26-Apr-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12O\\0,1\C,0.004 5840414,0.0079397905,-0.0006018847\C,-0.000182506,-0.0003160959,1.5361 510235\H,1.018504474,0.0024137628,1.9351385586\H,-0.5071618845,0.88325 7632,1.9351385494\H,-0.5162943624,-0.8942480634,1.9052156974\C,-1.4503 827393,0.0126302476,-0.5245876867\H,-1.4977185316,-0.051557147,-1.6170 402309\H,-1.9917598041,-0.8507520389,-0.120264869\H,-1.9847147814,0.91 71490626,-0.2108486954\C,0.7361295082,-1.2497531677,-0.5245876735\H,0. 7042095009,-1.3228408697,-1.6170402176\H,1.7866317986,-1.260238867,-0. 2108486726\H,0.2591070557,-2.1502906063,-0.1202648554\C,0.7363438351,1 .2753849465,-0.4984807799\C,0.8701723465,1.5071827155,-1.9989548895\H, 1.4099617362,2.4421253767,-2.1613295396\H,1.4140911578,0.6877671997,-2 .4824782064\H,-0.1114217086,1.5685224502,-2.4824782156\O,1.2023103031, 2.0824625641,0.2849302661\\Version=EM64L-G09RevD.01\State=1-A'\HF=-311 .0949932\RMSD=9.880e-09\RMSF=3.746e-05\Dipole=-0.419301,-0.7262506,-0. 6512237\Quadrupole=0.4609665,-1.6003764,1.1394098,-1.7851752,-1.117599 8,-1.9357396\PG=CS [SG(C4H2O1),X(C2H10)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 13 minutes 55.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 05:30:12 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-13362/378635/Gau-19603.chk" ------ C6H12O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0047224823,0.0081795798,-0.0000493253 C,0,-0.0000440651,-0.0000763066,1.536703583 H,0,1.0186429149,0.002653552,1.935691118 H,0,-0.5070234436,0.8834974213,1.9356911088 H,0,-0.5161559215,-0.8940082742,1.9057682568 C,0,-1.4502442984,0.0128700368,-0.5240351272 H,0,-1.4975800907,-0.0513173577,-1.6164876714 H,0,-1.9916213632,-0.8505122496,-0.1197123095 H,0,-1.9845763405,0.9173888519,-0.2102961359 C,0,0.7362679491,-1.2495133784,-0.524035114 H,0,0.7043479418,-1.3226010805,-1.6164876581 H,0,1.7867702395,-1.2599990778,-0.2102961132 H,0,0.2592454966,-2.150050817,-0.119712296 C,0,0.736482276,1.2756247358,-0.4979282205 C,0,0.8703107874,1.5074225048,-1.99840233 H,0,1.4101001771,2.4423651659,-2.1607769801 H,0,1.4142295987,0.6880069889,-2.4819256469 H,0,-0.1112832677,1.5687622395,-2.4819256561 O,0,1.2024487439,2.0827023534,0.2854828255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5465 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5465 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5459 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.094 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0962 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0954 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.5242 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.2175 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6287 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6287 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.1434 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4342 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4961 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4961 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2098 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.2098 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.0296 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.2456 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5201 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5201 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 112.2354 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.7088 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.35 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.477 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2206 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.6678 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 112.2354 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 111.35 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.7088 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.2206 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 107.477 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.6678 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 118.9021 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 121.1606 calculate D2E/DX2 analytically ! ! A27 A(15,14,19) 119.9373 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 108.6676 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 111.3588 calculate D2E/DX2 analytically ! ! A30 A(14,15,18) 111.3588 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.2262 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.2262 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 106.9607 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.6525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.199 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0742 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 60.199 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 179.6525 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -60.0742 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -59.7267 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 59.7267 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -176.0343 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -56.6223 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 62.4665 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -55.7673 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 63.6447 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -177.2665 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 64.2557 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -176.3323 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -57.2435 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 176.0343 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -62.4665 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 56.6223 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 55.7673 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 177.2665 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -63.6447 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -64.2557 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 57.2435 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 176.3323 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,19) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -59.9926 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,19) 120.0074 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 59.9926 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,19) -120.0074 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,17) -59.646 calculate D2E/DX2 analytically ! ! D36 D(1,14,15,18) 59.646 calculate D2E/DX2 analytically ! ! D37 D(19,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(19,14,15,17) 120.354 calculate D2E/DX2 analytically ! ! D39 D(19,14,15,18) -120.354 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 0.004722 0.008180 -0.000049 2 6 0 -0.000044 -0.000076 1.536704 3 1 0 1.018643 0.002654 1.935691 4 1 0 -0.507023 0.883497 1.935691 5 1 0 -0.516156 -0.894008 1.905768 6 6 0 -1.450244 0.012870 -0.524035 7 1 0 -1.497580 -0.051317 -1.616488 8 1 0 -1.991621 -0.850512 -0.119712 9 1 0 -1.984576 0.917389 -0.210296 10 6 0 0.736268 -1.249513 -0.524035 11 1 0 0.704348 -1.322601 -1.616488 12 1 0 1.786770 -1.259999 -0.210296 13 1 0 0.259245 -2.150051 -0.119712 14 6 0 0.736482 1.275625 -0.497928 15 6 0 0.870311 1.507423 -1.998402 16 1 0 1.410100 2.442365 -2.160777 17 1 0 1.414230 0.688007 -2.481926 18 1 0 -0.111283 1.568762 -2.481926 19 8 0 1.202449 2.082702 0.285483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536782 0.000000 3 H 2.185213 1.094039 0.000000 4 H 2.185213 1.094039 1.761688 0.000000 5 H 2.171957 1.096218 1.777781 1.777781 0.000000 6 C 1.546451 2.519899 3.485077 2.774511 2.756609 7 H 2.207561 3.491111 4.353420 3.804347 3.752280 8 H 2.176479 2.726414 3.743563 3.071727 2.506284 9 H 2.197311 2.798592 3.802805 2.605681 3.148833 10 C 1.546451 2.519899 2.774511 3.485077 2.756609 11 H 2.207561 3.491111 3.804347 4.353420 3.752280 12 H 2.197311 2.798592 2.605681 3.802805 3.148833 13 H 2.176479 2.726414 3.071727 3.743563 2.506284 14 C 1.545889 2.511894 2.760901 2.760901 3.471911 15 C 2.643934 3.940437 4.214668 4.214668 4.788706 16 H 3.545291 4.650311 4.783982 4.783982 5.601664 17 H 2.934039 4.315439 4.487932 4.821283 5.047873 18 H 2.934039 4.315439 4.821283 4.487932 5.047873 19 O 2.412410 2.710998 2.661499 2.661499 3.799965 6 7 8 9 10 6 C 0.000000 7 H 1.095360 0.000000 8 H 1.096355 1.767237 0.000000 9 H 1.096402 1.775650 1.770234 0.000000 10 C 2.524767 2.760290 2.786406 3.492405 0.000000 11 H 2.760290 2.542567 3.119528 3.771637 1.095360 12 H 3.492405 3.771637 3.801595 4.354776 1.096402 13 H 2.786406 3.119528 2.599077 3.801595 1.096355 14 C 2.525273 2.828955 3.479376 2.759570 2.525273 15 C 3.129285 2.860496 4.156921 3.419919 3.129285 16 H 4.094257 3.869019 5.155647 4.201637 4.094257 17 H 3.534736 3.126375 4.421189 4.094484 2.836715 18 H 2.836715 2.301187 3.868929 3.015595 3.534736 19 O 3.460680 3.932135 4.355458 3.429414 3.460680 11 12 13 14 15 11 H 0.000000 12 H 1.775650 0.000000 13 H 1.767237 1.770234 0.000000 14 C 2.828955 2.759570 3.479376 0.000000 15 C 2.860496 3.419919 4.156921 1.524160 0.000000 16 H 3.869019 4.201637 5.155647 2.140119 1.091722 17 H 2.301187 3.015595 3.868929 2.177357 1.095940 18 H 3.126375 4.094484 4.421189 2.177357 1.095940 19 O 3.932135 3.429414 4.355458 1.217469 2.378528 16 17 18 19 16 H 0.000000 17 H 1.783515 0.000000 18 H 1.783515 1.761511 0.000000 19 O 2.481262 3.106216 3.106216 0.000000 Stoichiometry C6H12O Framework group CS[SG(C4H2O),X(C2H10)] Deg. of freedom 29 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 0.584608 0.080959 0.000000 2 6 0 1.096654 1.529927 0.000000 3 1 0 0.743742 2.074435 -0.880844 4 1 0 0.743742 2.074435 0.880844 5 1 0 2.192819 1.540773 0.000000 6 6 0 1.096654 -0.650963 1.262383 7 1 0 0.813942 -1.709173 1.271284 8 1 0 2.191297 -0.602276 1.299539 9 1 0 0.711620 -0.185546 2.177388 10 6 0 1.096654 -0.650963 -1.262383 11 1 0 0.813942 -1.709173 -1.271284 12 1 0 0.711620 -0.185546 -2.177388 13 1 0 2.191297 -0.602276 -1.299539 14 6 0 -0.961257 0.089575 0.000000 15 6 0 -1.705330 -1.240620 0.000000 16 1 0 -2.778583 -1.040662 0.000000 17 1 0 -1.450043 -1.840772 -0.880755 18 1 0 -1.450043 -1.840772 0.880755 19 8 0 -1.585407 1.134883 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1694215 2.2758466 1.8975494 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9671538365 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.14D+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= 129 RedAO= T EigKep= 4.08D-03 NBF= 84 45 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 84 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/378635/Gau-19603.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") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=52999185. 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) = -311.094993160 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52933849. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.73D-15 2.38D-09 XBig12= 4.68D+01 2.75D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.73D-15 2.38D-09 XBig12= 4.28D+00 5.58D-01. 42 vectors produced by pass 2 Test12= 6.73D-15 2.38D-09 XBig12= 3.63D-02 3.04D-02. 42 vectors produced by pass 3 Test12= 6.73D-15 2.38D-09 XBig12= 1.46D-04 1.72D-03. 42 vectors produced by pass 4 Test12= 6.73D-15 2.38D-09 XBig12= 2.39D-07 7.24D-05. 25 vectors produced by pass 5 Test12= 6.73D-15 2.38D-09 XBig12= 1.83D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 6.73D-15 2.38D-09 XBig12= 1.46D-13 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 238 with 42 vectors. Isotropic polarizability for W= 0.000000 64.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13394 -10.26991 -10.20603 -10.18719 -10.18541 Alpha occ. eigenvalues -- -10.18540 -10.16949 -1.03379 -0.81951 -0.73620 Alpha occ. eigenvalues -- -0.69389 -0.68244 -0.60590 -0.50201 -0.47567 Alpha occ. eigenvalues -- -0.45151 -0.44985 -0.43133 -0.41853 -0.40518 Alpha occ. eigenvalues -- -0.38810 -0.38416 -0.36902 -0.35284 -0.35186 Alpha occ. eigenvalues -- -0.33107 -0.33022 -0.23772 Alpha virt. eigenvalues -- -0.00975 0.07272 0.12037 0.12654 0.12983 Alpha virt. eigenvalues -- 0.14888 0.15362 0.15434 0.17636 0.19008 Alpha virt. eigenvalues -- 0.19193 0.20157 0.20966 0.23167 0.23420 Alpha virt. eigenvalues -- 0.24230 0.24929 0.31227 0.35340 0.48538 Alpha virt. eigenvalues -- 0.49974 0.49991 0.53178 0.55811 0.59006 Alpha virt. eigenvalues -- 0.59149 0.60831 0.65854 0.69186 0.69228 Alpha virt. eigenvalues -- 0.70255 0.72477 0.73668 0.80217 0.82565 Alpha virt. eigenvalues -- 0.82752 0.85514 0.87782 0.87970 0.88823 Alpha virt. eigenvalues -- 0.89428 0.89719 0.91391 0.92639 0.93639 Alpha virt. eigenvalues -- 0.93866 0.94494 0.97817 0.99639 1.00664 Alpha virt. eigenvalues -- 1.04674 1.06962 1.14803 1.15818 1.30445 Alpha virt. eigenvalues -- 1.35102 1.37947 1.46305 1.51717 1.58540 Alpha virt. eigenvalues -- 1.65301 1.66916 1.70485 1.71576 1.78985 Alpha virt. eigenvalues -- 1.79790 1.83196 1.85596 1.87842 1.92016 Alpha virt. eigenvalues -- 1.96058 1.96957 1.98083 2.07733 2.08650 Alpha virt. eigenvalues -- 2.10757 2.13364 2.18217 2.21593 2.24766 Alpha virt. eigenvalues -- 2.25653 2.26570 2.26587 2.36017 2.37871 Alpha virt. eigenvalues -- 2.46672 2.48744 2.55964 2.65499 2.69760 Alpha virt. eigenvalues -- 2.70542 2.78451 2.97272 3.01671 4.02055 Alpha virt. eigenvalues -- 4.12588 4.24868 4.29061 4.33147 4.47182 Alpha virt. eigenvalues -- 4.68644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093112 0.362662 -0.027666 -0.027666 -0.030980 0.356433 2 C 0.362662 5.120977 0.371163 0.371163 0.359104 -0.058895 3 H -0.027666 0.371163 0.555617 -0.026966 -0.030545 0.005416 4 H -0.027666 0.371163 -0.026966 0.555617 -0.030545 -0.003923 5 H -0.030980 0.359104 -0.030545 -0.030545 0.599445 -0.005148 6 C 0.356433 -0.058895 0.005416 -0.003923 -0.005148 5.161186 7 H -0.027665 0.005438 -0.000185 -0.000031 -0.000037 0.364220 8 H -0.027730 -0.005511 -0.000019 -0.000278 0.003780 0.369963 9 H -0.032864 -0.003450 -0.000063 0.003861 -0.000093 0.369703 10 C 0.356433 -0.058895 -0.003923 0.005416 -0.005148 -0.056936 11 H -0.027665 0.005438 -0.000031 -0.000185 -0.000037 -0.005130 12 H -0.032864 -0.003450 0.003861 -0.000063 -0.000093 0.005578 13 H -0.027730 -0.005511 -0.000278 -0.000019 0.003780 -0.005176 14 C 0.300646 -0.039733 -0.005150 -0.005150 0.005408 -0.041157 15 C -0.136805 0.006943 0.000141 0.000141 -0.000084 0.000062 16 H 0.005920 -0.000156 -0.000005 -0.000005 0.000002 -0.000010 17 H 0.002368 -0.000049 -0.000017 -0.000004 -0.000003 -0.000537 18 H 0.002368 -0.000049 -0.000004 -0.000017 -0.000003 0.001173 19 O -0.090060 0.004703 0.004394 0.004394 0.000712 0.000617 7 8 9 10 11 12 1 C -0.027665 -0.027730 -0.032864 0.356433 -0.027665 -0.032864 2 C 0.005438 -0.005511 -0.003450 -0.058895 0.005438 -0.003450 3 H -0.000185 -0.000019 -0.000063 -0.003923 -0.000031 0.003861 4 H -0.000031 -0.000278 0.003861 0.005416 -0.000185 -0.000063 5 H -0.000037 0.003780 -0.000093 -0.005148 -0.000037 -0.000093 6 C 0.364220 0.369963 0.369703 -0.056936 -0.005130 0.005578 7 H 0.576633 -0.029114 -0.030933 -0.005130 0.004081 -0.000043 8 H -0.029114 0.564139 -0.029031 -0.005176 -0.000122 -0.000059 9 H -0.030933 -0.029031 0.563891 0.005578 -0.000043 -0.000180 10 C -0.005130 -0.005176 0.005578 5.161186 0.364220 0.369703 11 H 0.004081 -0.000122 -0.000043 0.364220 0.576633 -0.030933 12 H -0.000043 -0.000059 -0.000180 0.369703 -0.030933 0.563891 13 H -0.000122 0.004242 -0.000059 0.369963 -0.029114 -0.029031 14 C -0.005893 0.003535 -0.001437 -0.041157 -0.005893 -0.001437 15 C 0.002075 -0.000169 0.000241 0.000062 0.002075 0.000241 16 H -0.000022 0.000003 -0.000039 -0.000010 -0.000022 -0.000039 17 H 0.000096 -0.000014 0.000021 0.001173 0.002413 0.000138 18 H 0.002413 0.000063 0.000138 -0.000537 0.000096 0.000021 19 O -0.000011 -0.000072 0.000651 0.000617 -0.000011 0.000651 13 14 15 16 17 18 1 C -0.027730 0.300646 -0.136805 0.005920 0.002368 0.002368 2 C -0.005511 -0.039733 0.006943 -0.000156 -0.000049 -0.000049 3 H -0.000278 -0.005150 0.000141 -0.000005 -0.000017 -0.000004 4 H -0.000019 -0.005150 0.000141 -0.000005 -0.000004 -0.000017 5 H 0.003780 0.005408 -0.000084 0.000002 -0.000003 -0.000003 6 C -0.005176 -0.041157 0.000062 -0.000010 -0.000537 0.001173 7 H -0.000122 -0.005893 0.002075 -0.000022 0.000096 0.002413 8 H 0.004242 0.003535 -0.000169 0.000003 -0.000014 0.000063 9 H -0.000059 -0.001437 0.000241 -0.000039 0.000021 0.000138 10 C 0.369963 -0.041157 0.000062 -0.000010 0.001173 -0.000537 11 H -0.029114 -0.005893 0.002075 -0.000022 0.002413 0.000096 12 H -0.029031 -0.001437 0.000241 -0.000039 0.000138 0.000021 13 H 0.564139 0.003535 -0.000169 0.000003 0.000063 -0.000014 14 C 0.003535 4.515095 0.324748 -0.019012 -0.021564 -0.021564 15 C -0.000169 0.324748 5.376806 0.347320 0.352052 0.352052 16 H 0.000003 -0.019012 0.347320 0.524491 -0.021971 -0.021971 17 H 0.000063 -0.021564 0.352052 -0.021971 0.541985 -0.027576 18 H -0.000014 -0.021564 0.352052 -0.021971 -0.027576 0.541985 19 O -0.000072 0.594546 -0.086516 0.006611 0.001469 0.001469 19 1 C -0.090060 2 C 0.004703 3 H 0.004394 4 H 0.004394 5 H 0.000712 6 C 0.000617 7 H -0.000011 8 H -0.000072 9 H 0.000651 10 C 0.000617 11 H -0.000011 12 H 0.000651 13 H -0.000072 14 C 0.594546 15 C -0.086516 16 H 0.006611 17 H 0.001469 18 H 0.001469 19 O 7.996952 Mulliken charges: 1 1 C 0.009751 2 C -0.431893 3 H 0.154259 4 H 0.154259 5 H 0.130485 6 C -0.457439 7 H 0.144230 8 H 0.151572 9 H 0.154108 10 C -0.457439 11 H 0.144230 12 H 0.154108 13 H 0.151572 14 C 0.461634 15 C -0.541218 16 H 0.178911 17 H 0.169956 18 H 0.169956 19 O -0.441041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009751 2 C 0.007111 6 C -0.007530 10 C -0.007530 14 C 0.461634 15 C -0.022395 19 O -0.441041 APT charges: 1 1 C -0.016012 2 C 0.048268 3 H -0.009097 4 H -0.009097 5 H -0.029014 6 C 0.059386 7 H -0.024450 8 H -0.017893 9 H -0.017483 10 C 0.059386 11 H -0.024450 12 H -0.017483 13 H -0.017893 14 C 0.702952 15 C -0.109924 16 H 0.007049 17 H 0.018449 18 H 0.018449 19 O -0.621140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016012 2 C 0.001059 6 C -0.000440 10 C -0.000440 14 C 0.702952 15 C -0.065978 19 O -0.621140 Electronic spatial extent (au): = 812.7374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4723 Y= -2.2618 Z= 0.0000 Tot= 2.6987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6980 YY= -46.4330 ZZ= -43.5560 XY= 3.9307 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1356 YY= -0.8707 ZZ= 2.0063 XY= 3.9307 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5964 YYY= -0.6340 ZZZ= 0.0000 XYY= 0.5933 XXY= -5.5233 XXZ= 0.0000 XZZ= -3.5534 YZZ= 2.3263 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.2005 YYYY= -350.1927 ZZZZ= -227.4130 XXXY= -16.1565 XXXZ= 0.0000 YYYX= -23.8728 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -151.2093 XXZZ= -123.1608 YYZZ= -93.6850 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.0716 N-N= 3.239671538365D+02 E-N=-1.370109799326D+03 KE= 3.080918117811D+02 Symmetry A' KE= 2.593231160710D+02 Symmetry A" KE= 4.876869571009D+01 Exact polarizability: 68.429 0.446 67.296 0.000 0.000 58.012 Approx polarizability: 92.075 -7.422 98.318 0.000 0.000 80.125 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 --- -67.2771 -14.4931 -0.0008 -0.0008 -0.0005 12.1506 Low frequencies --- 14.3854 94.0546 193.2489 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.3510860 2.4875988 15.2170668 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 -- -67.0370 93.9322 193.2486 Red. masses -- 1.6144 1.7338 1.3066 Frc consts -- 0.0043 0.0090 0.0288 IR Inten -- 2.1418 0.5624 0.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 2 6 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.04 3 1 0.00 -0.04 -0.10 -0.04 0.04 0.12 0.13 -0.05 -0.04 4 1 0.00 0.04 -0.10 0.04 -0.04 0.12 -0.13 0.05 -0.04 5 1 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.19 6 6 0.00 0.07 0.04 0.04 -0.04 -0.01 0.08 0.00 0.02 7 1 0.01 0.07 0.10 0.11 -0.06 -0.07 -0.18 0.07 0.20 8 1 0.00 0.09 0.05 0.03 0.03 0.00 0.11 -0.28 -0.24 9 1 -0.01 0.12 0.01 0.00 -0.12 0.02 0.41 0.20 0.05 10 6 0.00 -0.07 0.04 -0.04 0.04 -0.01 -0.08 0.00 0.02 11 1 -0.01 -0.07 0.10 -0.11 0.06 -0.07 0.18 -0.07 0.20 12 1 0.01 -0.12 0.01 0.00 0.12 0.02 -0.41 -0.20 0.05 13 1 0.00 -0.09 0.05 -0.03 -0.03 0.00 -0.11 0.28 -0.24 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 15 6 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.06 16 1 0.00 0.00 0.28 0.00 0.00 0.60 0.00 0.00 -0.11 17 1 -0.30 0.31 -0.44 -0.39 0.23 -0.17 0.05 0.04 -0.06 18 1 0.30 -0.31 -0.44 0.39 -0.23 -0.17 -0.05 -0.04 -0.06 19 8 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 -0.06 4 5 6 A" A' A' Frequencies -- 242.4124 252.6924 273.4680 Red. masses -- 1.1671 1.2485 1.9373 Frc consts -- 0.0404 0.0470 0.0854 IR Inten -- 0.0309 0.5970 2.3972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.04 0.00 2 6 0.00 0.00 -0.01 -0.06 0.01 0.00 0.16 -0.02 0.00 3 1 0.45 -0.14 -0.28 -0.09 -0.01 0.00 0.25 0.03 0.00 4 1 -0.45 0.14 -0.28 -0.09 -0.01 0.00 0.25 0.03 0.00 5 1 0.00 0.00 0.54 -0.06 0.08 0.00 0.17 -0.17 0.00 6 6 -0.05 -0.02 -0.03 0.07 0.01 -0.02 -0.09 0.04 0.03 7 1 -0.10 -0.01 -0.04 -0.21 0.08 0.18 -0.36 0.11 0.18 8 1 -0.05 -0.07 0.00 0.09 -0.29 -0.27 -0.08 -0.24 -0.05 9 1 -0.06 -0.01 -0.03 0.39 0.22 0.01 0.09 0.25 0.00 10 6 0.05 0.02 -0.03 0.07 0.01 0.02 -0.09 0.04 -0.03 11 1 0.10 0.01 -0.04 -0.21 0.08 -0.18 -0.36 0.11 -0.18 12 1 0.06 0.01 -0.03 0.39 0.22 -0.01 0.09 0.25 0.00 13 1 0.05 0.07 0.00 0.09 -0.29 0.27 -0.08 -0.24 0.05 14 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.06 -0.08 0.01 0.00 0.13 -0.06 0.00 16 1 0.00 0.00 0.17 -0.07 0.09 0.00 0.11 -0.18 0.00 17 1 -0.09 0.01 0.03 -0.12 -0.01 0.00 0.18 -0.04 0.00 18 1 0.09 -0.01 0.03 -0.12 -0.01 0.00 0.18 -0.04 0.00 19 8 0.00 0.00 0.03 0.01 -0.01 0.00 -0.09 -0.03 0.00 7 8 9 A" A' A' Frequencies -- 296.5001 344.3210 366.0504 Red. masses -- 1.4104 2.5227 2.7114 Frc consts -- 0.0731 0.1762 0.2141 IR Inten -- 0.2453 2.0104 1.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.03 -0.08 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.01 -0.01 -0.06 0.00 0.19 -0.06 0.00 3 1 0.21 -0.10 -0.14 -0.01 -0.07 0.00 0.33 0.02 -0.01 4 1 -0.21 0.10 -0.14 -0.01 -0.07 0.00 0.33 0.02 0.01 5 1 0.00 0.00 0.26 -0.01 -0.06 0.00 0.20 -0.32 0.00 6 6 0.12 0.02 0.02 -0.04 0.12 0.14 0.11 0.06 -0.02 7 1 0.41 -0.06 -0.10 -0.02 0.12 0.35 0.29 0.01 -0.02 8 1 0.10 0.33 0.08 -0.05 0.17 0.28 0.10 0.27 -0.07 9 1 -0.06 -0.18 0.05 -0.18 0.32 -0.01 0.07 -0.01 0.00 10 6 -0.12 -0.02 0.02 -0.04 0.12 -0.14 0.11 0.06 0.02 11 1 -0.41 0.06 -0.10 -0.02 0.12 -0.35 0.29 0.01 0.02 12 1 0.06 0.18 0.05 -0.18 0.32 0.01 0.07 -0.01 0.00 13 1 -0.10 -0.33 0.08 -0.05 0.17 -0.28 0.10 0.27 0.07 14 6 0.00 0.00 0.02 0.05 -0.10 0.00 -0.10 -0.02 0.00 15 6 0.00 0.00 -0.07 -0.11 -0.02 0.00 -0.18 0.00 0.00 16 1 0.00 0.00 -0.22 -0.08 0.14 0.00 -0.16 0.10 0.00 17 1 0.12 -0.02 -0.01 -0.19 -0.06 0.00 -0.22 -0.02 0.00 18 1 -0.12 0.02 -0.01 -0.19 -0.06 0.00 -0.22 -0.02 0.00 19 8 0.00 0.00 -0.03 0.14 -0.05 0.00 -0.16 -0.06 0.00 10 11 12 A" A' A' Frequencies -- 371.9036 458.9861 556.9280 Red. masses -- 2.2254 2.5786 3.7753 Frc consts -- 0.1814 0.3201 0.6899 IR Inten -- 0.0807 1.8529 7.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.10 0.13 0.00 0.18 -0.06 0.00 2 6 0.00 0.00 0.20 0.08 0.20 0.00 -0.03 0.00 0.00 3 1 0.10 0.27 0.33 0.07 0.19 0.00 -0.21 -0.10 0.01 4 1 -0.10 -0.27 0.33 0.07 0.19 0.00 -0.21 -0.10 -0.01 5 1 0.00 0.00 0.34 0.08 0.23 0.00 -0.03 0.33 0.00 6 6 0.02 0.14 -0.06 -0.06 -0.02 -0.04 0.06 -0.08 0.15 7 1 0.08 0.13 0.10 -0.20 0.01 -0.27 -0.02 -0.06 0.20 8 1 0.01 0.23 -0.07 -0.05 -0.18 0.10 0.05 -0.13 0.32 9 1 0.00 0.26 -0.13 -0.13 -0.14 -0.01 -0.06 0.01 0.06 10 6 -0.02 -0.14 -0.06 -0.06 -0.02 0.04 0.06 -0.08 -0.15 11 1 -0.08 -0.13 0.10 -0.20 0.01 0.27 -0.02 -0.06 -0.20 12 1 0.00 -0.26 -0.13 -0.13 -0.14 0.01 -0.06 0.01 -0.06 13 1 -0.01 -0.23 -0.07 -0.05 -0.18 -0.10 0.05 -0.13 -0.32 14 6 0.00 0.00 -0.08 0.11 -0.08 0.00 0.06 0.08 0.00 15 6 0.00 0.00 0.01 -0.11 -0.02 0.00 0.05 0.21 0.00 16 1 0.00 0.00 0.07 -0.04 0.34 0.00 0.08 0.37 0.00 17 1 -0.05 -0.09 0.06 -0.32 -0.09 -0.01 -0.03 0.18 0.00 18 1 0.05 0.09 0.06 -0.32 -0.09 0.01 -0.03 0.18 0.00 19 8 0.00 0.00 0.03 0.02 -0.14 0.00 -0.25 -0.08 0.00 13 14 15 A" A' A' Frequencies -- 613.3251 670.9113 839.0440 Red. masses -- 2.3495 3.3038 2.4944 Frc consts -- 0.5207 0.8762 1.0346 IR Inten -- 0.0060 4.4926 3.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.10 0.00 0.00 0.21 -0.01 0.00 2 6 0.00 0.00 -0.01 -0.06 -0.16 0.00 0.00 -0.17 0.00 3 1 -0.03 -0.07 -0.04 0.00 -0.13 0.00 -0.23 -0.29 0.02 4 1 0.03 0.07 -0.04 0.00 -0.13 0.00 -0.23 -0.29 -0.02 5 1 0.00 0.00 -0.07 -0.06 -0.31 0.00 0.00 0.23 0.00 6 6 0.04 -0.05 0.07 -0.06 0.07 -0.12 0.01 0.08 -0.13 7 1 0.08 -0.06 0.06 0.02 0.05 -0.09 -0.19 0.13 -0.21 8 1 0.04 -0.03 -0.05 -0.06 0.16 -0.26 0.00 -0.10 0.18 9 1 0.13 -0.07 0.12 0.01 0.07 -0.09 -0.20 0.12 -0.24 10 6 -0.04 0.05 0.07 -0.06 0.07 0.12 0.01 0.08 0.13 11 1 -0.08 0.06 0.06 0.02 0.05 0.09 -0.19 0.13 0.21 12 1 -0.13 0.07 0.12 0.01 0.07 0.09 -0.20 0.12 0.24 13 1 -0.04 0.03 -0.05 -0.06 0.16 0.26 0.00 -0.10 -0.18 14 6 0.00 0.00 -0.31 0.16 -0.04 0.00 -0.01 0.06 0.00 15 6 0.00 0.00 -0.04 0.13 0.21 0.00 -0.05 -0.07 0.00 16 1 0.00 0.00 0.33 0.20 0.58 0.00 -0.06 -0.14 0.00 17 1 -0.31 -0.44 0.18 -0.08 0.14 -0.01 -0.03 -0.07 0.00 18 1 0.31 0.44 0.18 -0.08 0.14 0.01 -0.03 -0.07 0.00 19 8 0.00 0.00 0.08 0.00 -0.16 0.00 -0.04 0.05 0.00 16 17 18 A" A' A' Frequencies -- 944.0497 947.7417 962.2956 Red. masses -- 1.8606 1.9259 1.6009 Frc consts -- 0.9770 1.0192 0.8734 IR Inten -- 0.6499 1.7793 15.5763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 0.15 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.09 -0.10 -0.12 0.00 -0.05 0.00 0.00 3 1 -0.11 -0.38 -0.10 0.09 -0.04 -0.03 0.15 0.08 -0.03 4 1 0.11 0.38 -0.10 0.09 -0.04 0.03 0.15 0.08 0.03 5 1 0.00 0.00 -0.14 -0.10 -0.44 0.00 -0.05 -0.32 0.00 6 6 -0.09 0.09 -0.07 0.04 0.03 0.09 0.04 0.03 0.00 7 1 0.03 0.06 -0.25 -0.12 0.07 -0.27 -0.16 0.08 -0.17 8 1 -0.08 0.13 -0.37 0.05 -0.18 0.09 0.04 -0.21 0.22 9 1 0.14 -0.11 0.13 0.07 -0.24 0.24 -0.08 -0.06 0.00 10 6 0.09 -0.09 -0.07 0.04 0.03 -0.09 0.04 0.03 0.00 11 1 -0.03 -0.06 -0.25 -0.12 0.07 0.27 -0.16 0.08 0.17 12 1 -0.14 0.11 0.13 0.07 -0.24 -0.24 -0.08 -0.06 0.00 13 1 0.08 -0.13 -0.37 0.05 -0.18 -0.09 0.04 -0.21 -0.22 14 6 0.00 0.00 0.01 0.06 0.06 0.00 -0.09 -0.10 0.00 15 6 0.00 0.00 -0.02 0.02 -0.09 0.00 -0.04 0.13 0.00 16 1 0.00 0.00 0.04 0.07 0.21 0.00 -0.12 -0.35 0.00 17 1 -0.04 -0.07 0.02 -0.21 -0.15 -0.02 0.32 0.23 0.04 18 1 0.04 0.07 0.02 -0.21 -0.15 0.02 0.32 0.23 -0.04 19 8 0.00 0.00 0.00 -0.02 0.04 0.00 0.04 -0.06 0.00 19 20 21 A" A" A' Frequencies -- 974.4523 1007.6808 1066.3462 Red. masses -- 1.2004 1.3969 1.4215 Frc consts -- 0.6716 0.8357 0.9523 IR Inten -- 0.0177 1.5404 0.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.06 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.09 -0.07 0.00 3 1 0.09 0.36 0.11 -0.01 -0.05 -0.01 -0.25 -0.20 0.05 4 1 -0.09 -0.36 0.11 0.01 0.05 -0.01 -0.25 -0.20 -0.05 5 1 0.00 0.00 0.16 0.00 0.00 0.00 0.08 0.45 0.00 6 6 0.00 0.06 0.04 0.06 0.04 -0.04 -0.04 0.04 0.06 7 1 -0.09 0.08 -0.37 -0.22 0.11 -0.16 0.06 0.01 -0.16 8 1 0.01 -0.14 -0.08 0.05 -0.20 0.33 -0.03 0.02 -0.22 9 1 0.10 -0.27 0.25 -0.20 0.03 -0.14 0.18 -0.19 0.27 10 6 0.00 -0.06 0.04 -0.06 -0.04 -0.04 -0.04 0.04 -0.06 11 1 0.09 -0.08 -0.37 0.22 -0.11 -0.16 0.06 0.01 0.16 12 1 -0.10 0.27 0.25 0.20 -0.03 -0.14 0.18 -0.19 -0.27 13 1 -0.01 0.14 -0.08 -0.05 0.20 0.33 -0.03 0.02 0.22 14 6 0.00 0.00 -0.01 0.00 0.00 0.09 -0.01 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.10 -0.04 0.04 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.22 -0.09 -0.20 0.00 17 1 0.01 0.01 0.00 -0.18 -0.35 0.10 0.14 0.08 0.03 18 1 -0.01 -0.01 0.00 0.18 0.35 0.10 0.14 0.08 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 22 23 24 A" A' A" Frequencies -- 1083.5029 1166.3826 1239.7908 Red. masses -- 1.6663 2.2821 2.6745 Frc consts -- 1.1526 1.8292 2.4221 IR Inten -- 0.7552 70.3207 2.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.09 0.03 0.00 0.00 0.00 0.32 2 6 0.00 0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 -0.14 3 1 0.06 0.22 0.06 0.13 0.05 -0.05 0.05 0.44 0.13 4 1 -0.06 -0.22 0.06 0.13 0.05 0.05 -0.05 -0.44 0.13 5 1 0.00 0.00 0.09 -0.08 -0.34 0.00 0.00 0.00 0.30 6 6 -0.07 -0.04 0.01 -0.05 -0.03 0.00 -0.02 -0.03 -0.09 7 1 0.19 -0.11 0.20 0.11 -0.06 0.09 -0.02 -0.01 0.14 8 1 -0.07 0.19 -0.26 -0.04 0.15 -0.17 -0.03 0.16 0.01 9 1 0.14 0.04 0.06 0.08 0.06 0.00 -0.09 0.21 -0.23 10 6 0.07 0.04 0.01 -0.05 -0.03 0.00 0.02 0.03 -0.09 11 1 -0.19 0.11 0.20 0.11 -0.06 -0.09 0.02 0.01 0.14 12 1 -0.14 -0.04 0.06 0.08 0.06 0.00 0.09 -0.21 -0.23 13 1 0.07 -0.19 -0.26 -0.04 0.15 0.17 0.03 -0.16 0.01 14 6 0.00 0.00 0.17 0.23 0.13 0.00 0.00 0.00 -0.08 15 6 0.00 0.00 -0.11 -0.15 0.00 0.00 0.00 0.00 0.03 16 1 0.00 0.00 0.22 -0.26 -0.62 0.00 0.00 0.00 -0.07 17 1 -0.17 -0.36 0.10 0.20 -0.01 0.10 0.03 0.09 -0.02 18 1 0.17 0.36 0.10 0.20 -0.01 -0.10 -0.03 -0.09 -0.02 19 8 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.02 25 26 27 A' A' A' Frequencies -- 1257.7457 1305.8290 1413.7149 Red. masses -- 2.7796 2.9315 1.3054 Frc consts -- 2.5907 2.9452 1.5372 IR Inten -- 2.3740 9.6835 30.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.32 0.00 0.28 0.16 0.00 -0.02 -0.02 0.00 2 6 0.04 -0.09 0.00 -0.08 -0.02 0.00 0.00 0.01 0.00 3 1 -0.22 -0.17 0.05 0.13 -0.04 -0.09 -0.03 -0.02 0.00 4 1 -0.22 -0.17 -0.05 0.13 -0.04 0.09 -0.03 -0.02 0.00 5 1 0.03 0.10 0.00 -0.07 -0.30 0.00 0.00 -0.04 0.00 6 6 0.06 -0.10 -0.03 -0.10 -0.05 -0.01 0.00 0.01 -0.01 7 1 -0.03 -0.07 0.36 0.28 -0.14 0.17 0.03 0.00 0.02 8 1 0.03 0.10 0.29 -0.08 0.18 -0.15 0.00 -0.07 0.04 9 1 -0.09 0.19 -0.22 0.25 0.11 0.06 0.00 -0.03 0.01 10 6 0.06 -0.10 0.03 -0.10 -0.05 0.01 0.00 0.01 0.01 11 1 -0.03 -0.07 -0.36 0.28 -0.14 -0.17 0.03 0.00 -0.02 12 1 -0.09 0.19 0.22 0.25 0.11 -0.06 0.00 -0.03 -0.01 13 1 0.03 0.10 -0.29 -0.08 0.18 0.15 0.00 -0.07 -0.04 14 6 0.01 -0.01 0.00 -0.18 -0.10 0.00 0.04 0.03 0.00 15 6 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.08 -0.13 0.00 16 1 -0.05 -0.08 0.00 0.10 0.30 0.00 0.05 0.51 0.00 17 1 0.07 0.03 0.01 -0.01 0.12 -0.09 0.36 0.41 -0.22 18 1 0.07 0.03 -0.01 -0.01 0.12 0.09 0.36 0.41 0.22 19 8 0.03 -0.03 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 28 29 30 A" A' A' Frequencies -- 1423.3269 1427.6440 1457.0520 Red. masses -- 1.2058 1.2318 1.2142 Frc consts -- 1.4392 1.4792 1.5188 IR Inten -- 2.6925 7.9618 2.9689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.10 0.00 -0.03 -0.08 0.00 3 1 0.02 0.00 0.00 0.24 0.34 0.15 0.20 0.25 0.10 4 1 -0.02 0.00 0.00 0.24 0.34 -0.15 0.20 0.25 -0.10 5 1 0.00 0.00 -0.03 -0.03 0.46 0.00 -0.03 0.36 0.00 6 6 0.03 -0.04 0.08 0.02 -0.03 0.04 -0.03 0.03 -0.06 7 1 -0.19 0.03 -0.35 -0.12 0.01 -0.21 0.16 -0.02 0.27 8 1 0.02 0.19 -0.35 0.01 0.15 -0.19 -0.02 -0.16 0.28 9 1 -0.23 0.27 -0.20 -0.11 0.18 -0.13 0.18 -0.22 0.16 10 6 -0.03 0.04 0.08 0.02 -0.03 -0.04 -0.03 0.03 0.06 11 1 0.19 -0.03 -0.35 -0.12 0.01 0.21 0.16 -0.02 -0.27 12 1 0.23 -0.27 -0.20 -0.11 0.18 0.13 0.18 -0.22 -0.16 13 1 -0.02 -0.19 -0.35 0.01 0.15 0.19 -0.02 -0.16 -0.28 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.07 0.00 0.04 0.00 -0.01 0.00 0.00 17 1 0.03 0.00 0.01 0.03 0.07 -0.05 0.01 -0.06 0.04 18 1 -0.03 0.00 0.01 0.03 0.07 0.05 0.01 -0.06 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 32 33 A' A" A" Frequencies -- 1497.0371 1503.4012 1512.8483 Red. masses -- 1.0547 1.0500 1.0491 Frc consts -- 1.3927 1.3983 1.4147 IR Inten -- 10.6853 6.3780 3.1857 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 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 3 1 0.01 -0.01 -0.01 0.14 0.04 -0.02 -0.29 -0.10 0.03 4 1 0.01 -0.01 0.01 -0.14 -0.04 -0.02 0.29 0.10 0.03 5 1 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.47 6 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.01 0.02 0.01 7 1 0.02 -0.01 -0.01 -0.24 0.06 0.10 0.06 0.00 0.18 8 1 0.01 -0.04 -0.07 -0.01 0.24 0.07 0.03 -0.18 -0.22 9 1 -0.07 0.01 -0.03 0.07 -0.13 0.08 -0.27 -0.16 -0.03 10 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.01 11 1 0.02 -0.01 0.01 0.24 -0.06 0.10 -0.06 0.00 0.18 12 1 -0.07 0.01 0.03 -0.07 0.13 0.08 0.27 0.16 -0.03 13 1 0.01 -0.04 0.07 0.01 -0.24 0.07 -0.03 0.18 -0.22 14 6 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 -0.05 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 16 1 0.04 0.41 0.00 0.00 0.00 0.56 0.00 0.00 0.29 17 1 0.36 -0.37 0.37 0.36 0.05 0.04 0.19 0.02 0.02 18 1 0.36 -0.37 -0.37 -0.36 -0.05 0.04 -0.19 -0.02 0.02 19 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A" A" Frequencies -- 1513.4649 1519.4156 1533.5864 Red. masses -- 1.0454 1.0445 1.0506 Frc consts -- 1.4108 1.4207 1.4558 IR Inten -- 0.1505 3.7854 0.9595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 2 6 0.04 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 3 1 -0.33 0.30 0.34 -0.18 -0.07 0.02 -0.27 -0.10 0.03 4 1 -0.33 0.30 -0.34 0.18 0.07 0.02 0.27 0.10 0.03 5 1 0.03 -0.30 0.00 0.00 0.00 0.28 0.00 0.00 0.41 6 6 -0.02 0.00 0.01 -0.03 -0.01 0.01 0.01 -0.02 -0.01 7 1 0.19 -0.06 -0.16 0.19 -0.07 -0.28 -0.33 0.08 0.02 8 1 -0.01 -0.11 0.11 -0.02 -0.04 0.23 -0.01 0.34 0.10 9 1 0.13 0.19 -0.03 0.28 0.29 -0.02 0.14 -0.09 0.09 10 6 -0.02 0.00 -0.01 0.03 0.01 0.01 -0.01 0.02 -0.01 11 1 0.19 -0.06 0.16 -0.19 0.07 -0.28 0.33 -0.08 0.02 12 1 0.13 0.19 0.03 -0.28 -0.29 -0.02 -0.14 0.09 0.09 13 1 -0.01 -0.11 -0.11 0.02 0.04 0.23 0.01 -0.34 0.10 14 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.22 17 1 0.00 -0.02 0.02 0.19 0.03 0.02 -0.15 -0.02 -0.02 18 1 0.00 -0.02 -0.02 -0.19 -0.03 0.02 0.15 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 1537.5700 1546.9052 1800.5577 Red. masses -- 1.0502 1.0621 10.8363 Frc consts -- 1.4629 1.4974 20.6987 IR Inten -- 5.8073 18.4694 139.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.02 -0.03 0.00 2 6 0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 3 1 -0.03 0.02 0.02 0.18 -0.20 -0.21 -0.06 0.00 0.00 4 1 -0.03 0.02 -0.02 0.18 -0.20 0.21 -0.06 0.00 0.00 5 1 0.01 -0.04 0.00 -0.01 0.21 0.00 -0.01 -0.13 0.00 6 6 0.00 -0.03 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 7 1 -0.33 0.07 -0.10 0.23 -0.08 -0.29 -0.01 0.00 -0.03 8 1 -0.03 0.42 0.25 -0.01 -0.12 0.22 0.02 0.01 -0.03 9 1 0.33 0.00 0.12 0.22 0.31 -0.06 -0.03 0.03 -0.02 10 6 0.00 -0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 11 1 -0.33 0.07 0.10 0.23 -0.08 0.29 -0.01 0.00 0.03 12 1 0.33 0.00 -0.12 0.22 0.31 0.06 -0.03 0.03 0.02 13 1 -0.03 0.42 -0.25 -0.01 -0.12 -0.22 0.02 0.01 0.03 14 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.38 0.64 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 16 1 0.01 0.08 0.00 0.00 -0.01 0.00 0.06 0.28 0.00 17 1 0.07 -0.04 0.04 0.00 -0.02 0.01 0.01 -0.17 0.10 18 1 0.07 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.17 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.42 0.00 40 41 42 A" A' A' Frequencies -- 3044.4559 3046.8898 3058.2026 Red. masses -- 1.0345 1.0353 1.0375 Frc consts -- 5.6493 5.6630 5.7169 IR Inten -- 26.4158 14.1088 19.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 3 1 0.00 0.00 -0.01 0.06 -0.08 0.13 -0.15 0.21 -0.35 4 1 0.00 0.00 -0.01 0.06 -0.08 -0.13 -0.15 0.21 0.35 5 1 0.00 0.00 0.00 -0.25 0.00 0.00 0.66 -0.01 0.00 6 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.01 -0.01 7 1 -0.10 -0.36 -0.01 -0.09 -0.33 -0.01 -0.03 -0.12 0.00 8 1 0.42 0.02 0.00 0.40 0.02 0.00 0.10 0.01 0.00 9 1 -0.15 0.19 0.34 -0.14 0.17 0.33 -0.04 0.05 0.10 10 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.00 0.01 0.01 11 1 0.10 0.36 -0.01 -0.09 -0.33 0.01 -0.03 -0.12 0.00 12 1 0.15 -0.19 0.34 -0.14 0.17 -0.33 -0.04 0.05 -0.10 13 1 -0.42 -0.02 0.00 0.40 0.02 0.00 0.10 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.05 -0.01 0.00 0.13 -0.03 0.00 17 1 0.01 -0.01 -0.02 -0.02 0.05 0.08 -0.05 0.11 0.17 18 1 -0.01 0.01 -0.02 -0.02 0.05 -0.08 -0.05 0.11 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A" A' Frequencies -- 3061.5536 3110.0253 3111.8783 Red. masses -- 1.0374 1.1028 1.1020 Frc consts -- 5.7288 6.2845 6.2875 IR Inten -- 4.0636 1.7694 23.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 1 0.05 -0.06 0.11 0.01 -0.01 0.02 -0.04 0.07 -0.12 4 1 0.05 -0.06 -0.11 -0.01 0.01 0.02 -0.04 0.07 0.12 5 1 -0.19 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 6 6 0.01 0.00 0.01 -0.06 -0.01 0.02 -0.06 0.01 0.03 7 1 0.01 0.05 0.00 0.06 0.24 0.01 0.01 0.07 0.01 8 1 -0.11 0.00 0.00 0.55 0.03 0.01 0.51 0.03 0.02 9 1 0.04 -0.05 -0.10 0.10 -0.14 -0.27 0.15 -0.20 -0.37 10 6 0.01 0.00 -0.01 0.06 0.01 0.02 -0.06 0.01 -0.03 11 1 0.01 0.05 0.00 -0.06 -0.24 0.01 0.01 0.07 -0.01 12 1 0.04 -0.05 0.10 -0.10 0.14 -0.27 0.15 -0.20 0.37 13 1 -0.11 0.00 0.00 -0.55 -0.03 0.01 0.51 0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 0.38 -0.08 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 1 -0.14 0.32 0.49 -0.04 0.10 0.14 0.00 0.00 0.00 18 1 -0.14 0.32 -0.49 0.04 -0.10 0.14 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 3115.0058 3122.5058 3123.5772 Red. masses -- 1.1023 1.1011 1.0997 Frc consts -- 6.3017 6.3255 6.3218 IR Inten -- 21.9295 57.5190 2.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.02 4 1 0.01 -0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 -0.02 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 -0.01 7 1 0.11 0.38 0.00 0.16 0.58 0.00 0.10 0.35 0.00 8 1 -0.05 -0.01 -0.01 0.19 0.00 0.00 0.11 0.00 0.00 9 1 -0.16 0.18 0.36 -0.12 0.13 0.26 -0.07 0.07 0.14 10 6 -0.01 0.05 -0.03 -0.02 -0.06 0.02 0.01 0.04 -0.01 11 1 -0.11 -0.38 0.00 0.16 0.58 0.00 -0.10 -0.35 0.00 12 1 0.16 -0.18 0.36 -0.12 0.13 -0.26 0.07 -0.07 0.14 13 1 0.05 0.01 -0.01 0.19 0.00 0.00 -0.11 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.07 16 1 0.00 0.00 -0.01 0.07 -0.01 0.00 0.00 0.00 0.01 17 1 -0.09 0.21 0.30 -0.01 0.02 0.03 0.14 -0.31 -0.45 18 1 0.09 -0.21 0.30 -0.01 0.02 -0.03 -0.14 0.31 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A' Frequencies -- 3126.6167 3139.7882 3165.8890 Red. masses -- 1.1005 1.1023 1.1025 Frc consts -- 6.3383 6.4028 6.5105 IR Inten -- 38.1898 23.9320 10.8640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.04 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 3 1 0.15 -0.24 0.41 0.24 -0.35 0.56 0.00 0.00 0.01 4 1 0.15 -0.24 -0.41 -0.24 0.35 0.56 0.00 0.00 -0.01 5 1 0.65 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 8 1 0.14 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.04 -0.05 -0.09 -0.02 0.02 0.04 0.00 0.00 -0.01 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 12 1 0.04 -0.05 0.09 0.02 -0.02 0.04 0.00 0.00 0.01 13 1 0.14 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.89 -0.17 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.15 -0.24 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.15 0.24 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 100.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 569.422911 792.997738 951.090520 X 0.990704 -0.136037 0.000000 Y 0.136037 0.990704 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15211 0.10922 0.09107 Rotational constants (GHZ): 3.16942 2.27585 1.89755 1 imaginary frequencies ignored. Zero-point vibrational energy 445264.7 (Joules/Mol) 106.42083 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.15 278.04 348.78 363.57 393.46 (Kelvin) 426.60 495.40 526.66 535.09 660.38 801.29 882.44 965.29 1207.20 1358.28 1363.59 1384.53 1402.02 1449.83 1534.23 1558.92 1678.16 1783.78 1809.61 1878.79 2034.02 2047.85 2054.06 2096.37 2153.90 2163.06 2176.65 2177.54 2186.10 2206.49 2212.22 2225.65 2590.60 4380.29 4383.79 4400.07 4404.89 4474.63 4477.29 4481.79 4492.58 4494.13 4498.50 4517.45 4555.00 Zero-point correction= 0.169592 (Hartree/Particle) Thermal correction to Energy= 0.177824 Thermal correction to Enthalpy= 0.178768 Thermal correction to Gibbs Free Energy= 0.137845 Sum of electronic and zero-point Energies= -310.925401 Sum of electronic and thermal Energies= -310.917169 Sum of electronic and thermal Enthalpies= -310.916225 Sum of electronic and thermal Free Energies= -310.957148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.586 30.674 86.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.721 Rotational 0.889 2.981 27.554 Vibrational 109.809 24.713 18.856 Vibration 1 0.603 1.954 3.576 Vibration 2 0.635 1.849 2.196 Vibration 3 0.659 1.775 1.785 Vibration 4 0.664 1.758 1.712 Vibration 5 0.676 1.722 1.574 Vibration 6 0.690 1.680 1.437 Vibration 7 0.723 1.587 1.192 Vibration 8 0.739 1.542 1.096 Vibration 9 0.744 1.530 1.072 Vibration 10 0.817 1.341 0.769 Vibration 11 0.912 1.125 0.530 Vibration 12 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.394405D-63 -63.404057 -145.993237 Total V=0 0.400736D+15 14.602859 33.624325 Vib (Bot) 0.427168D-76 -76.369402 -175.847045 Vib (Bot) 1 0.218734D+01 0.339915 0.782684 Vib (Bot) 2 0.103443D+01 0.014701 0.033850 Vib (Bot) 3 0.807980D+00 -0.092599 -0.213218 Vib (Bot) 4 0.771379D+00 -0.112732 -0.259575 Vib (Bot) 5 0.705451D+00 -0.151533 -0.348918 Vib (Bot) 6 0.642663D+00 -0.192016 -0.442134 Vib (Bot) 7 0.537800D+00 -0.269379 -0.620269 Vib (Bot) 8 0.498697D+00 -0.302163 -0.695757 Vib (Bot) 9 0.488896D+00 -0.310784 -0.715606 Vib (Bot) 10 0.370884D+00 -0.430762 -0.991866 Vib (Bot) 11 0.279905D+00 -0.552989 -1.273304 Vib (Bot) 12 0.240117D+00 -0.619577 -1.426628 Vib (V=0) 0.434025D+02 1.637515 3.770517 Vib (V=0) 1 0.274376D+01 0.438345 1.009327 Vib (V=0) 2 0.164893D+01 0.217203 0.500128 Vib (V=0) 3 0.145017D+01 0.161420 0.371684 Vib (V=0) 4 0.141925D+01 0.152060 0.350131 Vib (V=0) 5 0.136467D+01 0.135029 0.310915 Vib (V=0) 6 0.131426D+01 0.118681 0.273272 Vib (V=0) 7 0.123432D+01 0.091428 0.210522 Vib (V=0) 8 0.120619D+01 0.081414 0.187463 Vib (V=0) 9 0.119930D+01 0.078927 0.181737 Vib (V=0) 10 0.112254D+01 0.050202 0.115593 Vib (V=0) 11 0.107302D+01 0.030606 0.070473 Vib (V=0) 12 0.105467D+01 0.023116 0.053226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393580D+08 7.595034 17.488211 Rotational 0.234591D+06 5.370311 12.365598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059022 -0.000102228 0.000009638 2 6 0.000035684 0.000061807 0.000061709 3 1 -0.000003862 -0.000011402 -0.000018739 4 1 -0.000007943 -0.000009046 -0.000018739 5 1 -0.000007558 -0.000013090 -0.000018985 6 6 -0.000002124 0.000002233 0.000009511 7 1 -0.000004410 0.000001822 0.000003308 8 1 -0.000001520 -0.000004340 -0.000013344 9 1 0.000017020 -0.000001882 0.000002282 10 6 0.000002996 -0.000000723 0.000009511 11 1 0.000003783 -0.000002908 0.000003308 12 1 -0.000010139 0.000013799 0.000002282 13 1 -0.000002999 -0.000003486 -0.000013344 14 6 0.000059679 0.000103367 -0.000157145 15 6 -0.000005463 -0.000009463 -0.000020986 16 1 -0.000014260 -0.000024698 0.000017494 17 1 0.000022166 0.000011963 0.000022324 18 1 -0.000000722 0.000025178 0.000022324 19 8 -0.000021306 -0.000036903 0.000097591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157145 RMS 0.000037463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143714 RMS 0.000023983 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 --- -0.00131 0.00131 0.00228 0.00310 0.00325 Eigenvalues --- 0.03153 0.04387 0.04539 0.04610 0.04716 Eigenvalues --- 0.04763 0.04768 0.04881 0.04881 0.05350 Eigenvalues --- 0.05746 0.06085 0.11926 0.12239 0.12266 Eigenvalues --- 0.12310 0.12453 0.12896 0.13812 0.13874 Eigenvalues --- 0.14418 0.14729 0.14756 0.15784 0.17695 Eigenvalues --- 0.18462 0.20030 0.23367 0.26874 0.27400 Eigenvalues --- 0.28748 0.31872 0.32572 0.33558 0.33665 Eigenvalues --- 0.33677 0.33892 0.33943 0.33966 0.34281 Eigenvalues --- 0.34607 0.34715 0.35042 0.35168 0.35415 Eigenvalues --- 0.85674 Eigenvalue 1 is -1.31D-03 should be greater than 0.000000 Eigenvector: D31 D33 D36 D35 D30 1 -0.30069 -0.30069 -0.29998 -0.29998 -0.29375 D32 D39 D38 D29 D28 1 -0.29375 -0.29313 -0.29313 -0.27387 -0.26693 Angle between quadratic step and forces= 62.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040082 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.20D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90410 0.00001 0.00000 0.00010 0.00010 2.90420 R2 2.92237 -0.00001 0.00000 -0.00012 -0.00012 2.92225 R3 2.92237 -0.00001 0.00000 -0.00012 -0.00012 2.92225 R4 2.92131 0.00007 0.00000 0.00052 0.00052 2.92182 R5 2.06743 -0.00001 0.00000 -0.00005 -0.00005 2.06738 R6 2.06743 -0.00001 0.00000 -0.00005 -0.00005 2.06738 R7 2.07155 0.00000 0.00000 0.00003 0.00003 2.07158 R8 2.06993 -0.00001 0.00000 0.00000 0.00000 2.06993 R9 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R10 2.07190 -0.00001 0.00000 -0.00003 -0.00003 2.07187 R11 2.06993 -0.00001 0.00000 0.00000 0.00000 2.06993 R12 2.07190 -0.00001 0.00000 -0.00003 -0.00003 2.07187 R13 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R14 2.88024 -0.00003 0.00000 -0.00021 -0.00021 2.88004 R15 2.30068 0.00003 0.00000 0.00003 0.00003 2.30071 R16 2.06305 -0.00003 0.00000 -0.00008 -0.00008 2.06297 R17 2.07103 0.00000 0.00000 -0.00002 -0.00002 2.07100 R18 2.07103 0.00000 0.00000 -0.00002 -0.00002 2.07100 A1 1.91338 0.00001 0.00000 0.00004 0.00004 1.91342 A2 1.91338 0.00001 0.00000 0.00004 0.00004 1.91342 A3 1.90491 -0.00004 0.00000 -0.00041 -0.00041 1.90450 A4 1.90999 0.00000 0.00000 0.00024 0.00024 1.91023 A5 1.91107 0.00001 0.00000 0.00004 0.00004 1.91111 A6 1.91107 0.00001 0.00000 0.00004 0.00004 1.91111 A7 1.94098 -0.00002 0.00000 -0.00011 -0.00011 1.94087 A8 1.94098 -0.00002 0.00000 -0.00011 -0.00011 1.94087 A9 1.92038 -0.00002 0.00000 -0.00019 -0.00019 1.92019 A10 1.87179 0.00002 0.00000 0.00024 0.00024 1.87203 A11 1.89403 0.00002 0.00000 0.00009 0.00009 1.89413 A12 1.89403 0.00002 0.00000 0.00009 0.00009 1.89413 A13 1.95888 0.00001 0.00000 0.00007 0.00007 1.95894 A14 1.91478 0.00001 0.00000 0.00011 0.00011 1.91489 A15 1.94342 -0.00002 0.00000 -0.00017 -0.00017 1.94325 A16 1.87583 -0.00001 0.00000 -0.00007 -0.00007 1.87575 A17 1.88881 0.00001 0.00000 0.00000 0.00000 1.88881 A18 1.87916 0.00001 0.00000 0.00007 0.00007 1.87923 A19 1.95888 0.00001 0.00000 0.00007 0.00007 1.95894 A20 1.94342 -0.00002 0.00000 -0.00017 -0.00017 1.94325 A21 1.91478 0.00001 0.00000 0.00011 0.00011 1.91489 A22 1.88881 0.00001 0.00000 0.00000 0.00000 1.88881 A23 1.87583 -0.00001 0.00000 -0.00007 -0.00007 1.87575 A24 1.87916 0.00001 0.00000 0.00007 0.00007 1.87923 A25 2.07523 0.00006 0.00000 0.00019 0.00019 2.07542 A26 2.11465 -0.00014 0.00000 -0.00054 -0.00054 2.11411 A27 2.09330 0.00008 0.00000 0.00035 0.00035 2.09365 A28 1.89661 -0.00001 0.00000 -0.00005 -0.00005 1.89656 A29 1.94358 -0.00001 0.00000 -0.00014 -0.00014 1.94344 A30 1.94358 -0.00001 0.00000 -0.00014 -0.00014 1.94344 A31 1.90636 0.00000 0.00000 -0.00002 -0.00002 1.90633 A32 1.90636 0.00000 0.00000 -0.00002 -0.00002 1.90633 A33 1.86682 0.00003 0.00000 0.00037 0.00037 1.86719 D1 -3.13553 0.00000 0.00000 0.00010 0.00010 -3.13543 D2 -1.05067 0.00001 0.00000 0.00025 0.00025 -1.05042 D3 1.04849 0.00000 0.00000 0.00017 0.00017 1.04867 D4 1.05067 -0.00001 0.00000 -0.00025 -0.00025 1.05042 D5 3.13553 0.00000 0.00000 -0.00010 -0.00010 3.13543 D6 -1.04849 0.00000 0.00000 -0.00017 -0.00017 -1.04867 D7 -1.04243 0.00000 0.00000 -0.00008 -0.00008 -1.04251 D8 1.04243 0.00000 0.00000 0.00008 0.00008 1.04251 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.07238 -0.00002 0.00000 -0.00085 -0.00085 -3.07323 D11 -0.98825 -0.00002 0.00000 -0.00083 -0.00083 -0.98907 D12 1.09025 -0.00002 0.00000 -0.00077 -0.00077 1.08947 D13 -0.97332 -0.00001 0.00000 -0.00063 -0.00063 -0.97395 D14 1.11081 0.00000 0.00000 -0.00060 -0.00060 1.11021 D15 -3.09388 0.00000 0.00000 -0.00055 -0.00055 -3.09443 D16 1.12147 0.00002 0.00000 -0.00040 -0.00040 1.12107 D17 -3.07758 0.00002 0.00000 -0.00037 -0.00037 -3.07795 D18 -0.99909 0.00002 0.00000 -0.00032 -0.00032 -0.99941 D19 3.07238 0.00002 0.00000 0.00085 0.00085 3.07323 D20 -1.09025 0.00002 0.00000 0.00077 0.00077 -1.08947 D21 0.98825 0.00002 0.00000 0.00083 0.00083 0.98907 D22 0.97332 0.00001 0.00000 0.00063 0.00063 0.97395 D23 3.09388 0.00000 0.00000 0.00055 0.00055 3.09443 D24 -1.11081 0.00000 0.00000 0.00060 0.00060 -1.11021 D25 -1.12147 -0.00002 0.00000 0.00040 0.00040 -1.12107 D26 0.99909 -0.00002 0.00000 0.00032 0.00032 0.99941 D27 3.07758 -0.00002 0.00000 0.00037 0.00037 3.07795 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.04707 -0.00001 0.00000 -0.00017 -0.00017 -1.04724 D31 2.09452 -0.00001 0.00000 -0.00017 -0.00017 2.09435 D32 1.04707 0.00001 0.00000 0.00017 0.00017 1.04724 D33 -2.09452 0.00001 0.00000 0.00017 0.00017 -2.09435 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04102 -0.00001 0.00000 -0.00014 -0.00014 -1.04116 D36 1.04102 0.00001 0.00000 0.00014 0.00014 1.04116 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10057 -0.00001 0.00000 -0.00014 -0.00014 2.10043 D39 -2.10057 0.00001 0.00000 0.00014 0.00014 -2.10043 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.545285D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5465 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5465 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5459 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.094 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0962 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0954 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0964 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0964 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0954 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(14,15) 1.5242 -DE/DX = 0.0 ! ! R15 R(14,19) 1.2175 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6287 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6287 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.1434 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4342 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4961 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4961 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2098 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.2098 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.0296 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.2456 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5201 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5201 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2354 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.7088 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.35 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.477 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2206 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6678 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2354 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.35 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.7088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.2206 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.477 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6678 -DE/DX = 0.0 ! ! A25 A(1,14,15) 118.9021 -DE/DX = 0.0001 ! ! A26 A(1,14,19) 121.1606 -DE/DX = -0.0001 ! ! A27 A(15,14,19) 119.9373 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 108.6676 -DE/DX = 0.0 ! ! A29 A(14,15,17) 111.3588 -DE/DX = 0.0 ! ! A30 A(14,15,18) 111.3588 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.2262 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.2262 -DE/DX = 0.0 ! ! A33 A(17,15,18) 106.9607 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6525 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.199 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0742 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.199 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.6525 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0742 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -59.7267 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.7267 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.0343 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.6223 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 62.4665 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.7673 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6447 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.2665 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 64.2557 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -176.3323 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -57.2435 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 176.0343 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -62.4665 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 56.6223 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.7673 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.2665 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.6447 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.2557 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 57.2435 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 176.3323 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) 0.0 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.9926 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 120.0074 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 59.9926 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) -120.0074 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,17) -59.646 -DE/DX = 0.0 ! ! D36 D(1,14,15,18) 59.646 -DE/DX = 0.0 ! ! D37 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(19,14,15,17) 120.354 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 05:30:46 2019.