Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379203/Gau-11966.inp" -scrdir="/scratch/webmo-13362/379203/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11967. 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 23-May-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C4H11O(+1) protonated tertbutanol --------------------------------- Symbolic Z-matrix: Charge = 1 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 O 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 2 D13 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 1.5 B14 1.05 B15 1.05 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 60. D8 -180. D9 -60. D10 60. D11 -60. D12 -36.48299 D13 83.51701 14 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) 1.5 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) 1.05 estimate D2E/DX2 ! ! R15 R(14,16) 1.05 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) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(15,14,16) 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) -36.483 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 83.517 estimate D2E/DX2 ! ! D30 D(6,1,14,15) 83.517 estimate D2E/DX2 ! ! D31 D(6,1,14,16) -156.483 estimate D2E/DX2 ! ! D32 D(10,1,14,15) -156.483 estimate D2E/DX2 ! ! D33 D(10,1,14,16) -36.483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 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 8 0 0.707107 1.224745 -0.500000 15 1 0 0.495007 2.034594 0.133765 16 1 0 1.742566 1.050975 -0.511286 --------------------------------------------------------------------- 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 O 1.500000 2.482257 2.716389 2.716389 3.426188 15 H 2.098214 2.522321 2.748576 2.336508 3.564025 16 H 2.098214 2.889439 2.728740 3.308721 3.832627 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 O 2.482257 2.716389 3.426188 2.716389 2.482257 15 H 2.889439 3.308721 3.832627 2.728740 3.362935 16 H 3.362935 3.535802 4.201131 3.729358 2.522321 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 O 2.716389 2.716389 3.426188 0.000000 15 H 3.729358 3.535802 4.201131 1.050000 0.000000 16 H 2.748576 2.336508 3.564025 1.050000 1.714643 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027969 0.000000 -0.007209 2 6 0 -0.396652 -0.579349 1.355014 3 1 0 -1.194622 0.031682 1.776897 4 1 0 -0.753470 -1.600440 1.220273 5 1 0 0.457592 -0.579349 2.032042 6 6 0 1.155375 -0.863292 -0.603265 7 1 0 1.455919 -0.453233 -1.567435 8 1 0 2.009619 -0.863292 0.073764 9 1 0 0.798557 -1.884382 -0.738006 10 6 0 0.532097 1.442641 0.183159 11 1 0 0.832641 1.852701 -0.781012 12 1 0 -0.265872 2.053673 0.605043 13 1 0 1.386341 1.442641 0.860187 14 8 0 -1.147596 0.000000 -0.938899 15 1 0 -1.729337 -0.857321 -0.768377 16 1 0 -1.729337 0.857321 -0.768377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226364 4.3638179 4.3028909 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.3502072178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.976619464 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.51371 -10.46830 -10.36452 -10.36402 -10.35463 Alpha occ. eigenvalues -- -1.35179 -1.00841 -0.89141 -0.87869 -0.82781 Alpha occ. eigenvalues -- -0.82297 -0.69736 -0.67452 -0.62297 -0.61347 Alpha occ. eigenvalues -- -0.59425 -0.57459 -0.56578 -0.55087 -0.52455 Alpha occ. eigenvalues -- -0.51812 Alpha virt. eigenvalues -- -0.22115 -0.15263 -0.10262 -0.06735 -0.01910 Alpha virt. eigenvalues -- -0.01490 -0.00626 -0.00358 -0.00075 0.02727 Alpha virt. eigenvalues -- 0.03387 0.03682 0.05044 0.05548 0.05845 Alpha virt. eigenvalues -- 0.32619 0.32693 0.33922 0.35382 0.36622 Alpha virt. eigenvalues -- 0.40670 0.43844 0.48207 0.50099 0.50808 Alpha virt. eigenvalues -- 0.52813 0.53802 0.59106 0.68597 0.69302 Alpha virt. eigenvalues -- 0.70125 0.72333 0.72678 0.72976 0.76313 Alpha virt. eigenvalues -- 0.76570 0.77812 0.78324 0.81952 0.82544 Alpha virt. eigenvalues -- 0.86951 0.90628 1.13140 1.17061 1.19290 Alpha virt. eigenvalues -- 1.30279 1.32080 1.48745 1.51802 1.53003 Alpha virt. eigenvalues -- 1.54000 1.61121 1.64842 1.65206 1.82482 Alpha virt. eigenvalues -- 1.90091 1.91903 1.94587 1.96336 1.99078 Alpha virt. eigenvalues -- 2.04699 2.06054 2.06411 2.08561 2.10538 Alpha virt. eigenvalues -- 2.13889 2.34919 2.36029 2.49401 2.50343 Alpha virt. eigenvalues -- 2.60230 3.48868 3.99251 4.11494 4.12204 Alpha virt. eigenvalues -- 4.39919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914281 0.378249 -0.031520 -0.030771 -0.022763 0.373601 2 C 0.378249 5.182931 0.363696 0.363023 0.376433 -0.077972 3 H -0.031520 0.363696 0.528358 -0.028881 -0.017625 0.005676 4 H -0.030771 0.363023 -0.028881 0.527843 -0.017773 -0.005497 5 H -0.022763 0.376433 -0.017625 -0.017773 0.454563 -0.001686 6 C 0.373601 -0.077972 0.005676 -0.005497 -0.001686 5.133320 7 H -0.027829 0.005207 -0.000189 -0.000066 0.000013 0.369130 8 H -0.024211 -0.002341 0.000043 -0.000114 0.001370 0.378674 9 H -0.029337 -0.005637 -0.000071 0.004259 -0.000146 0.367205 10 C 0.373901 -0.072005 -0.006071 0.005583 -0.003117 -0.067107 11 H -0.030145 0.005417 -0.000088 -0.000187 0.000007 -0.005570 12 H -0.032049 -0.006319 0.004411 -0.000075 0.000018 0.005535 13 H -0.022479 -0.003182 -0.000122 0.000079 0.001816 -0.003127 14 O 0.083053 -0.042160 -0.000555 -0.002595 0.002702 -0.039890 15 H -0.012528 0.000618 0.000086 0.006658 -0.000115 0.000122 16 H -0.011131 0.000273 0.002149 -0.000269 -0.000095 0.004271 7 8 9 10 11 12 1 C -0.027829 -0.024211 -0.029337 0.373901 -0.030145 -0.032049 2 C 0.005207 -0.002341 -0.005637 -0.072005 0.005417 -0.006319 3 H -0.000189 0.000043 -0.000071 -0.006071 -0.000088 0.004411 4 H -0.000066 -0.000114 0.004259 0.005583 -0.000187 -0.000075 5 H 0.000013 0.001370 -0.000146 -0.003117 0.000007 0.000018 6 C 0.369130 0.378674 0.367205 -0.067107 -0.005570 0.005535 7 H 0.497759 -0.020018 -0.024095 -0.005009 0.004012 -0.000062 8 H -0.020018 0.472714 -0.020950 -0.003804 -0.000051 0.000051 9 H -0.024095 -0.020950 0.524155 0.005215 -0.000048 -0.000196 10 C -0.005009 -0.003804 0.005215 5.161722 0.369300 0.361207 11 H 0.004012 -0.000051 -0.000048 0.369300 0.497411 -0.027639 12 H -0.000062 0.000051 -0.000196 0.361207 -0.027639 0.535039 13 H -0.000134 0.001766 0.000050 0.381288 -0.017967 -0.018626 14 O -0.000136 0.002258 -0.001505 -0.032313 -0.000669 -0.002347 15 H -0.000227 -0.000143 0.001929 0.003872 -0.000162 -0.000134 16 H -0.000154 -0.000112 -0.000182 -0.001726 -0.000023 0.007003 13 14 15 16 1 C -0.022479 0.083053 -0.012528 -0.011131 2 C -0.003182 -0.042160 0.000618 0.000273 3 H -0.000122 -0.000555 0.000086 0.002149 4 H 0.000079 -0.002595 0.006658 -0.000269 5 H 0.001816 0.002702 -0.000115 -0.000095 6 C -0.003127 -0.039890 0.000122 0.004271 7 H -0.000134 -0.000136 -0.000227 -0.000154 8 H 0.001766 0.002258 -0.000143 -0.000112 9 H 0.000050 -0.001505 0.001929 -0.000182 10 C 0.381288 -0.032313 0.003872 -0.001726 11 H -0.017967 -0.000669 -0.000162 -0.000023 12 H -0.018626 -0.002347 -0.000134 0.007003 13 H 0.450720 0.002191 -0.000110 -0.000194 14 O 0.002191 8.160297 0.228539 0.227384 15 H -0.000110 0.228539 0.272135 -0.008903 16 H -0.000194 0.227384 -0.008903 0.274162 Mulliken charges: 1 1 C 0.151678 2 C -0.466230 3 H 0.180702 4 H 0.178783 5 H 0.226397 6 C -0.436685 7 H 0.201797 8 H 0.214867 9 H 0.179354 10 C -0.470935 11 H 0.206402 12 H 0.174182 13 H 0.228030 14 O -0.584253 15 H 0.508364 16 H 0.507547 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151678 2 C 0.119651 6 C 0.159334 10 C 0.137679 14 O 0.431658 Electronic spatial extent (au): = 452.7809 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6771 Y= 0.0780 Z= -0.8049 Tot= 3.7649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7370 YY= -25.7700 ZZ= -28.6205 XY= 0.1520 XZ= 3.6760 YZ= 0.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6389 YY= -1.3942 ZZ= -4.2447 XY= 0.1520 XZ= 3.6760 YZ= 0.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2418 YYY= 0.2441 ZZZ= -1.6554 XYY= -7.2468 XXY= 0.2573 XXZ= -7.6442 XZZ= -1.9267 YZZ= 0.0705 YYZ= -3.9410 XYZ= -0.0289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.2794 YYYY= -189.7678 ZZZZ= -177.3521 XXXY= -1.4043 XXXZ= 24.4617 YYYX= 2.1985 YYYZ= 1.0128 ZZZX= 7.7026 ZZZY= -2.1403 XXYY= -50.8062 XXZZ= -51.9421 YYZZ= -60.1241 XXYZ= 1.1932 YYXZ= 6.4110 ZZXY= 0.2752 N-N= 2.073502072178D+02 E-N=-9.488644133503D+02 KE= 2.315870307734D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036568686 -0.059586406 0.027037459 2 6 0.010244881 0.012700515 -0.014993106 3 1 0.002494169 -0.001623146 0.006475880 4 1 -0.003500679 0.001962876 0.006447313 5 1 -0.000419196 0.000346597 0.000924924 6 6 0.016760771 0.017718745 -0.006787527 7 1 -0.004063938 -0.000283392 -0.002828025 8 1 0.000798840 -0.000313809 0.001387564 9 1 -0.006490834 0.001144138 -0.000226730 10 6 0.005422486 0.024894570 -0.007634145 11 1 0.001125888 -0.004563389 -0.003540249 12 1 0.005586929 -0.005611173 0.001189289 13 1 -0.000013994 0.000491577 0.000833720 14 8 0.039730556 0.032968701 0.019317879 15 1 0.013026726 -0.032870469 -0.029339842 16 1 -0.044133921 0.012624065 0.001735594 ------------------------------------------------------------------- Cartesian Forces: Max 0.059586406 RMS 0.017676553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045690614 RMS 0.008734628 Search for a local minimum. Step number 1 out of a maximum of 85 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 0.00369 0.03942 Eigenvalues --- 0.04739 0.05270 0.05270 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.15019 Eigenvalues --- 0.15019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 0.39877 RFO step: Lambda=-2.24430260D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04555020 RMS(Int)= 0.00204447 Iteration 2 RMS(Cart)= 0.00232196 RMS(Int)= 0.00132337 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00132337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00114 0.00000 -0.00372 -0.00372 2.90646 R2 2.91018 -0.00379 0.00000 -0.01231 -0.01231 2.89787 R3 2.91018 -0.00366 0.00000 -0.01189 -0.01189 2.89829 R4 2.83459 0.01721 0.00000 0.04972 0.04972 2.88431 R5 2.05980 0.00451 0.00000 0.01217 0.01217 2.07197 R6 2.05980 0.00540 0.00000 0.01457 0.01457 2.07438 R7 2.05980 0.00022 0.00000 0.00060 0.00060 2.06041 R8 2.05980 0.00283 0.00000 0.00763 0.00763 2.06743 R9 2.05980 0.00034 0.00000 0.00093 0.00093 2.06073 R10 2.05980 0.00392 0.00000 0.01057 0.01057 2.07037 R11 2.05980 0.00354 0.00000 0.00956 0.00956 2.06936 R12 2.05980 0.00566 0.00000 0.01529 0.01529 2.07509 R13 2.05980 -0.00012 0.00000 -0.00032 -0.00032 2.05948 R14 1.98421 -0.04569 0.00000 -0.10847 -0.10847 1.87574 R15 1.98421 -0.04563 0.00000 -0.10834 -0.10834 1.87587 A1 1.91063 0.00343 0.00000 0.05799 0.05315 1.96379 A2 1.91063 0.00324 0.00000 0.05599 0.05101 1.96165 A3 1.91063 -0.00086 0.00000 -0.03074 -0.02845 1.88219 A4 1.91063 0.00529 0.00000 0.05736 0.05102 1.96166 A5 1.91063 -0.00551 0.00000 -0.06951 -0.06770 1.84293 A6 1.91063 -0.00560 0.00000 -0.07109 -0.06932 1.84131 A7 1.91063 0.00698 0.00000 0.04240 0.04171 1.95234 A8 1.91063 0.00616 0.00000 0.03609 0.03539 1.94602 A9 1.91063 -0.00171 0.00000 -0.01580 -0.01555 1.89509 A10 1.91063 -0.00430 0.00000 -0.01074 -0.01221 1.89842 A11 1.91063 -0.00345 0.00000 -0.02354 -0.02330 1.88734 A12 1.91063 -0.00368 0.00000 -0.02841 -0.02816 1.88247 A13 1.91063 0.00555 0.00000 0.03370 0.03314 1.94377 A14 1.91063 -0.00471 0.00000 -0.03128 -0.03090 1.87973 A15 1.91063 0.00724 0.00000 0.04183 0.04132 1.95195 A16 1.91063 -0.00118 0.00000 -0.01080 -0.01048 1.90015 A17 1.91063 -0.00447 0.00000 -0.01359 -0.01488 1.89576 A18 1.91063 -0.00243 0.00000 -0.01987 -0.01946 1.89117 A19 1.91063 0.00618 0.00000 0.03813 0.03740 1.94803 A20 1.91063 0.00715 0.00000 0.04207 0.04136 1.95200 A21 1.91063 -0.00400 0.00000 -0.02906 -0.02867 1.88197 A22 1.91063 -0.00414 0.00000 -0.00845 -0.01006 1.90057 A23 1.91063 -0.00210 0.00000 -0.01720 -0.01684 1.89379 A24 1.91063 -0.00309 0.00000 -0.02548 -0.02508 1.88556 A25 1.91063 0.00620 0.00000 0.03501 0.03464 1.94528 A26 1.91063 0.00584 0.00000 0.03300 0.03263 1.94327 A27 1.91063 -0.00574 0.00000 -0.02943 -0.03012 1.88051 D1 3.14159 0.00397 0.00000 0.05277 0.05288 -3.08871 D2 -1.04720 0.00675 0.00000 0.08768 0.08869 -0.95851 D3 1.04720 0.00496 0.00000 0.06531 0.06587 1.11307 D4 1.04720 -0.00660 0.00000 -0.08728 -0.08829 0.95891 D5 3.14159 -0.00382 0.00000 -0.05237 -0.05248 3.08911 D6 -1.04720 -0.00560 0.00000 -0.07473 -0.07530 -1.12250 D7 -1.04720 -0.00121 0.00000 -0.01568 -0.01612 -1.06332 D8 1.04720 0.00157 0.00000 0.01924 0.01969 1.06688 D9 3.14159 -0.00021 0.00000 -0.00313 -0.00313 3.13846 D10 3.14159 -0.00280 0.00000 -0.04832 -0.04884 3.09275 D11 -1.04720 -0.00374 0.00000 -0.06006 -0.06098 -1.10818 D12 1.04720 -0.00516 0.00000 -0.07794 -0.07932 0.96787 D13 -1.04720 0.00651 0.00000 0.09089 0.09232 -0.95487 D14 1.04720 0.00558 0.00000 0.07915 0.08019 1.12738 D15 3.14159 0.00415 0.00000 0.06128 0.06184 -3.07975 D16 1.04720 -0.00047 0.00000 -0.00362 -0.00327 1.04393 D17 -3.14159 -0.00141 0.00000 -0.01536 -0.01540 3.12619 D18 -1.04720 -0.00283 0.00000 -0.03323 -0.03375 -1.08094 D19 3.14159 0.00257 0.00000 0.04595 0.04632 -3.09527 D20 -1.04720 0.00566 0.00000 0.08471 0.08612 -0.96108 D21 1.04720 0.00381 0.00000 0.06146 0.06234 1.10953 D22 1.04720 -0.00685 0.00000 -0.09449 -0.09598 0.95122 D23 3.14159 -0.00377 0.00000 -0.05573 -0.05617 3.08542 D24 -1.04720 -0.00562 0.00000 -0.07897 -0.07996 -1.12716 D25 -1.04720 0.00008 0.00000 -0.00095 -0.00137 -1.04857 D26 1.04720 0.00316 0.00000 0.03782 0.03843 1.08563 D27 -3.14159 0.00131 0.00000 0.01457 0.01464 -3.12695 D28 -0.63675 -0.00073 0.00000 -0.02163 -0.02179 -0.65854 D29 1.45765 -0.00038 0.00000 -0.01603 -0.01583 1.44181 D30 1.45765 -0.00043 0.00000 -0.01199 -0.01312 1.44452 D31 -2.73114 -0.00008 0.00000 -0.00640 -0.00717 -2.73831 D32 -2.73114 -0.00075 0.00000 -0.02784 -0.02709 -2.75823 D33 -0.63675 -0.00040 0.00000 -0.02225 -0.02113 -0.65788 Item Value Threshold Converged? Maximum Force 0.045691 0.000450 NO RMS Force 0.008735 0.000300 NO Maximum Displacement 0.136854 0.001800 NO RMS Displacement 0.045014 0.001200 NO Predicted change in Energy=-1.335962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028438 -0.052970 0.032904 2 6 0 0.007515 0.004343 1.569446 3 1 0 1.034209 0.000129 1.954237 4 1 0 -0.509069 0.894581 1.951007 5 1 0 -0.505652 -0.873943 1.961966 6 6 0 -1.454787 0.026967 -0.524524 7 1 0 -1.455425 0.034289 -1.618537 8 1 0 -1.996263 -0.853643 -0.177393 9 1 0 -1.982129 0.918845 -0.168447 10 6 0 0.750932 -1.250040 -0.525552 11 1 0 0.756319 -1.252479 -1.620594 12 1 0 1.787944 -1.266582 -0.164811 13 1 0 0.258964 -2.159053 -0.180025 14 8 0 0.689545 1.184813 -0.498153 15 1 0 0.500039 1.982498 0.061344 16 1 0 1.673296 1.052960 -0.513722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538031 0.000000 3 H 2.196261 1.096441 0.000000 4 H 2.192711 1.097712 1.783749 0.000000 5 H 2.150118 1.090320 1.770659 1.768561 0.000000 6 C 1.533488 2.554124 3.512845 2.788439 2.809827 7 H 2.184299 3.507752 4.354786 3.791746 3.814047 8 H 2.134862 2.793334 3.802175 3.130195 2.607526 9 H 2.191318 2.795580 3.801069 2.581198 3.151624 10 C 1.533710 2.552482 2.791509 3.510036 2.812152 11 H 2.188314 3.509510 3.798114 4.355159 3.817144 12 H 2.193442 2.791563 2.581286 3.797839 3.152448 13 H 2.136240 2.793592 3.133392 3.802085 2.612330 14 O 1.526312 2.476618 2.745266 2.742133 3.423325 15 H 2.103147 2.535754 2.792520 2.402642 3.575336 16 H 2.101852 2.866010 2.758208 3.295860 3.819659 6 7 8 9 10 6 C 0.000000 7 H 1.094038 0.000000 8 H 1.090491 1.777027 0.000000 9 H 1.095594 1.778375 1.772567 0.000000 10 C 2.548714 2.777072 2.797397 3.507308 0.000000 11 H 2.779809 2.558825 3.133465 3.784504 1.095057 12 H 3.509696 3.784841 3.806691 4.357700 1.098089 13 H 2.798983 3.133560 2.605792 3.807373 1.089829 14 O 2.437102 2.679527 3.386998 2.705048 2.435781 15 H 2.826427 3.231309 3.785791 2.710225 3.294950 16 H 3.292063 3.470908 4.148966 3.674144 2.480867 11 12 13 14 15 11 H 0.000000 12 H 1.784307 0.000000 13 H 1.773268 1.770456 0.000000 14 O 2.684162 2.706831 3.386451 0.000000 15 H 3.655088 3.502337 4.155577 0.992598 0.000000 16 H 2.716810 2.348438 3.525439 0.992670 1.603519 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016706 0.040598 0.063221 2 6 0 0.457631 -1.130250 0.957783 3 1 0 -0.308925 -1.912170 1.014128 4 1 0 1.393986 -1.578583 0.601119 5 1 0 0.630827 -0.751518 1.965435 6 6 0 1.106989 1.108588 -0.086005 7 1 0 0.792515 1.907253 -0.764354 8 1 0 1.290152 1.535524 0.900579 9 1 0 2.045826 0.683415 -0.457678 10 6 0 -1.327929 0.635294 0.499752 11 1 0 -1.652060 1.436387 -0.172810 12 1 0 -2.115612 -0.128210 0.548929 13 1 0 -1.199765 1.052643 1.498312 14 8 0 -0.216478 -0.506817 -1.342336 15 1 0 0.452397 -1.201661 -1.576960 16 1 0 -1.117905 -0.913922 -1.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078516 4.3854853 4.3453397 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.3002988831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.72D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754249 -0.185526 0.164823 -0.607883 Ang= -82.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.990767101 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019514494 -0.032211023 0.014576807 2 6 0.004714588 0.007108896 -0.008029506 3 1 -0.000445329 -0.001213595 0.000106967 4 1 -0.000887811 -0.001098769 0.000180507 5 1 -0.000914292 -0.001151370 0.000978376 6 6 0.008483535 0.006617525 -0.001527171 7 1 0.000124384 -0.000932725 0.000401435 8 1 -0.001740212 -0.000986529 0.000390798 9 1 -0.000385307 -0.000807181 0.000920887 10 6 0.001886514 0.011271553 -0.002425400 11 1 -0.001002061 -0.000632851 0.000327316 12 1 -0.000801924 -0.001184725 0.001124438 13 1 -0.000035275 -0.002105754 0.000276697 14 8 0.017221819 0.019983101 -0.000560923 15 1 0.000724099 -0.004753437 -0.006228274 16 1 -0.007428236 0.002096885 -0.000512952 ------------------------------------------------------------------- Cartesian Forces: Max 0.032211023 RMS 0.007723964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021540914 RMS 0.003202362 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.34D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D-01 1.2117D+00 Trust test= 1.06D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00368 0.03552 Eigenvalues --- 0.04218 0.05290 0.05298 0.05348 0.05695 Eigenvalues --- 0.05704 0.05772 0.05780 0.06046 0.15032 Eigenvalues --- 0.15334 0.15542 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16543 0.25462 0.28519 0.28540 Eigenvalues --- 0.29433 0.34775 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35004 Eigenvalues --- 0.39876 0.42124 RFO step: Lambda=-3.05627425D-03 EMin= 2.36804910D-03 Quartic linear search produced a step of 0.30233. Iteration 1 RMS(Cart)= 0.03117643 RMS(Int)= 0.00155492 Iteration 2 RMS(Cart)= 0.00144066 RMS(Int)= 0.00068807 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00068806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90646 -0.00656 -0.00112 -0.02877 -0.02990 2.87656 R2 2.89787 -0.00589 -0.00372 -0.02395 -0.02767 2.87021 R3 2.89829 -0.00546 -0.00359 -0.02207 -0.02567 2.87262 R4 2.88431 0.02154 0.01503 0.07526 0.09029 2.97460 R5 2.07197 -0.00037 0.00368 -0.00387 -0.00019 2.07178 R6 2.07438 -0.00041 0.00441 -0.00451 -0.00010 2.07427 R7 2.06041 0.00171 0.00018 0.00619 0.00637 2.06678 R8 2.06743 -0.00041 0.00231 -0.00308 -0.00078 2.06665 R9 2.06073 0.00179 0.00028 0.00642 0.00670 2.06743 R10 2.07037 -0.00017 0.00320 -0.00280 0.00039 2.07077 R11 2.06936 -0.00033 0.00289 -0.00318 -0.00029 2.06907 R12 2.07509 -0.00037 0.00462 -0.00450 0.00012 2.07521 R13 2.05948 0.00186 -0.00010 0.00694 0.00684 2.06632 R14 1.87574 -0.00747 -0.03279 -0.00222 -0.03502 1.84072 R15 1.87587 -0.00763 -0.03275 -0.00279 -0.03554 1.84033 A1 1.96379 0.00091 0.01607 0.00870 0.02228 1.98607 A2 1.96165 0.00093 0.01542 0.01047 0.02341 1.98506 A3 1.88219 -0.00051 -0.00860 -0.00882 -0.01631 1.86588 A4 1.96166 0.00098 0.01543 0.00687 0.01907 1.98073 A5 1.84293 -0.00142 -0.02047 -0.01189 -0.03149 1.81145 A6 1.84131 -0.00130 -0.02096 -0.00910 -0.02918 1.81213 A7 1.95234 0.00035 0.01261 -0.00482 0.00751 1.95985 A8 1.94602 0.00044 0.01070 -0.00306 0.00735 1.95337 A9 1.89509 0.00010 -0.00470 0.00074 -0.00386 1.89122 A10 1.89842 0.00039 -0.00369 0.01309 0.00883 1.90725 A11 1.88734 -0.00058 -0.00704 -0.00233 -0.00929 1.87805 A12 1.88247 -0.00078 -0.00851 -0.00372 -0.01215 1.87032 A13 1.94377 -0.00026 0.01002 -0.00826 0.00157 1.94534 A14 1.87973 0.00111 -0.00934 0.01417 0.00494 1.88467 A15 1.95195 0.00000 0.01249 -0.00937 0.00295 1.95491 A16 1.90015 -0.00057 -0.00317 -0.00265 -0.00572 1.89443 A17 1.89576 0.00065 -0.00450 0.01240 0.00749 1.90325 A18 1.89117 -0.00097 -0.00588 -0.00633 -0.01209 1.87908 A19 1.94803 -0.00006 0.01131 -0.00700 0.00403 1.95206 A20 1.95200 0.00032 0.01250 -0.00598 0.00626 1.95826 A21 1.88197 0.00103 -0.00867 0.01166 0.00312 1.88509 A22 1.90057 0.00064 -0.00304 0.01372 0.01011 1.91069 A23 1.89379 -0.00079 -0.00509 -0.00451 -0.00949 1.88430 A24 1.88556 -0.00122 -0.00758 -0.00816 -0.01560 1.86995 A25 1.94528 0.00231 0.01047 0.02161 0.03117 1.97644 A26 1.94327 0.00187 0.00987 0.01856 0.02750 1.97076 A27 1.88051 -0.00089 -0.00911 0.02105 0.01038 1.89089 D1 -3.08871 0.00096 0.01599 0.00479 0.02091 -3.06780 D2 -0.95851 0.00203 0.02681 0.01607 0.04336 -0.91515 D3 1.11307 0.00140 0.01992 0.01013 0.03035 1.14343 D4 0.95891 -0.00195 -0.02669 -0.02094 -0.04811 0.91080 D5 3.08911 -0.00088 -0.01587 -0.00965 -0.02566 3.06345 D6 -1.12250 -0.00151 -0.02276 -0.01559 -0.03866 -1.16116 D7 -1.06332 -0.00058 -0.00487 -0.01029 -0.01533 -1.07865 D8 1.06688 0.00049 0.00595 0.00100 0.00712 1.07400 D9 3.13846 -0.00014 -0.00095 -0.00494 -0.00589 3.13258 D10 3.09275 -0.00103 -0.01477 -0.01181 -0.02685 3.06590 D11 -1.10818 -0.00119 -0.01844 -0.01099 -0.02983 -1.13800 D12 0.96787 -0.00168 -0.02398 -0.01526 -0.03979 0.92808 D13 -0.95487 0.00186 0.02791 0.01580 0.04427 -0.91061 D14 1.12738 0.00170 0.02424 0.01662 0.04129 1.16868 D15 -3.07975 0.00121 0.01870 0.01235 0.03133 -3.04842 D16 1.04393 -0.00003 -0.00099 0.00149 0.00061 1.04455 D17 3.12619 -0.00019 -0.00466 0.00230 -0.00236 3.12383 D18 -1.08094 -0.00068 -0.01020 -0.00197 -0.01233 -1.09327 D19 -3.09527 0.00088 0.01400 0.02423 0.03846 -3.05682 D20 -0.96108 0.00189 0.02604 0.03264 0.05925 -0.90183 D21 1.10953 0.00124 0.01885 0.02651 0.04574 1.15528 D22 0.95122 -0.00199 -0.02902 -0.00242 -0.03202 0.91920 D23 3.08542 -0.00098 -0.01698 0.00599 -0.01123 3.07419 D24 -1.12716 -0.00163 -0.02417 -0.00014 -0.02474 -1.15189 D25 -1.04857 -0.00003 -0.00042 0.01360 0.01303 -1.03554 D26 1.08563 0.00098 0.01162 0.02200 0.03382 1.11945 D27 -3.12695 0.00033 0.00443 0.01587 0.02032 -3.10663 D28 -0.65854 -0.00135 -0.00659 -0.10013 -0.10712 -0.76566 D29 1.44181 0.00038 -0.00479 -0.04589 -0.05030 1.39151 D30 1.44452 -0.00132 -0.00397 -0.10089 -0.10564 1.33889 D31 -2.73831 0.00041 -0.00217 -0.04665 -0.04882 -2.78713 D32 -2.75823 -0.00149 -0.00819 -0.10299 -0.11116 -2.86940 D33 -0.65788 0.00024 -0.00639 -0.04875 -0.05435 -0.71223 Item Value Threshold Converged? Maximum Force 0.021541 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.175383 0.001800 NO RMS Displacement 0.031370 0.001200 NO Predicted change in Energy=-2.612828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042417 -0.089505 0.054241 2 6 0 0.011660 -0.005517 1.573170 3 1 0 1.039558 -0.020687 1.954167 4 1 0 -0.502382 0.886957 1.952779 5 1 0 -0.506635 -0.876112 1.984990 6 6 0 -1.444752 0.030997 -0.516578 7 1 0 -1.432013 0.042417 -1.610071 8 1 0 -2.020481 -0.837974 -0.184401 9 1 0 -1.959342 0.928562 -0.155530 10 6 0 0.748753 -1.252183 -0.522835 11 1 0 0.759528 -1.234178 -1.617540 12 1 0 1.780215 -1.279352 -0.146957 13 1 0 0.265601 -2.180376 -0.205579 14 8 0 0.699373 1.182854 -0.501288 15 1 0 0.461386 2.002265 -0.031464 16 1 0 1.668948 1.092544 -0.487956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522211 0.000000 3 H 2.187494 1.096341 0.000000 4 H 2.183917 1.097657 1.789246 0.000000 5 H 2.135893 1.093691 1.767319 1.763368 0.000000 6 C 1.518847 2.547453 3.504148 2.778210 2.821480 7 H 2.172168 3.495642 4.337792 3.777745 3.824197 8 H 2.128354 2.812764 3.821685 3.138080 2.645646 9 H 2.180611 2.783121 3.787519 2.563090 3.154208 10 C 1.520127 2.547690 2.781491 3.502845 2.829596 11 H 2.179046 3.499935 3.782601 4.340369 3.835310 12 H 2.185911 2.776559 2.558815 3.783125 3.152378 13 H 2.129348 2.821072 3.150836 3.828425 2.663841 14 O 1.574091 2.487680 2.755630 2.748493 3.446066 15 H 2.153291 2.609270 2.892983 2.471837 3.645299 16 H 2.149416 2.863666 2.756698 3.273245 3.837217 6 7 8 9 10 6 C 0.000000 7 H 1.093627 0.000000 8 H 1.094036 1.775927 0.000000 9 H 1.095802 1.782981 1.767829 0.000000 10 C 2.541270 2.759313 2.820419 3.496333 0.000000 11 H 2.769771 2.536257 3.152667 3.769240 1.094906 12 H 3.500578 3.769109 3.826422 4.342724 1.098152 13 H 2.812863 3.129744 2.651163 3.823398 1.093448 14 O 2.433984 2.659474 3.403200 2.693136 2.435633 15 H 2.784707 3.149279 3.774918 2.651066 3.303854 16 H 3.289807 3.460905 4.175037 3.647175 2.519071 11 12 13 14 15 11 H 0.000000 12 H 1.790658 0.000000 13 H 1.769996 1.763331 0.000000 14 O 2.663021 2.712237 3.403956 0.000000 15 H 3.616501 3.538596 4.190839 0.974067 0.000000 16 H 2.741649 2.398865 3.572272 0.973863 1.579298 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017426 0.048908 0.101925 2 6 0 0.505007 -1.121337 0.944492 3 1 0 -0.223732 -1.939610 0.980998 4 1 0 1.468090 -1.509397 0.588498 5 1 0 0.657818 -0.768564 1.968387 6 6 0 1.041726 1.159252 -0.055692 7 1 0 0.681828 1.943126 -0.728026 8 1 0 1.216687 1.599867 0.930291 9 1 0 2.001619 0.782787 -0.426722 10 6 0 -1.363925 0.549780 0.491519 11 1 0 -1.719522 1.332737 -0.186233 12 1 0 -2.102865 -0.261481 0.533471 13 1 0 -1.297618 0.977526 1.495643 14 8 0 -0.177971 -0.492019 -1.363333 15 1 0 0.553221 -1.061212 -1.663640 16 1 0 -1.013158 -0.979240 -1.479466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021497 4.3706307 4.3558308 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.2484419650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.74D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 -0.009652 0.006081 -0.027641 Ang= -3.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.993877532 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009700203 -0.016920464 0.008067742 2 6 0.002176623 0.003859922 -0.000866483 3 1 -0.000672834 -0.000363786 -0.000280141 4 1 0.000137865 -0.000932167 -0.000201981 5 1 -0.000172394 -0.000453861 0.000130027 6 6 0.001343255 0.003462232 -0.001585548 7 1 -0.000152638 -0.000529156 0.000334698 8 1 -0.000334402 0.000011571 -0.000056895 9 1 -0.000167041 -0.000566468 0.000383439 10 6 0.002835534 0.002907541 -0.001772147 11 1 -0.000406330 -0.000139532 0.000538194 12 1 -0.001017899 -0.000180583 0.000105731 13 1 -0.000158556 -0.000355249 0.000011140 14 8 0.001834514 0.004996526 -0.008187636 15 1 -0.002986452 0.006219906 0.003053186 16 1 0.007440958 -0.001016433 0.000326673 ------------------------------------------------------------------- Cartesian Forces: Max 0.016920464 RMS 0.003860032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012906362 RMS 0.001991698 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.11D-03 DEPred=-2.61D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 8.4853D-01 8.9554D-01 Trust test= 1.19D+00 RLast= 2.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00359 0.02818 Eigenvalues --- 0.03389 0.05114 0.05194 0.05272 0.05722 Eigenvalues --- 0.05762 0.05765 0.05929 0.06391 0.14977 Eigenvalues --- 0.15415 0.15440 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.16466 0.21896 0.28524 0.28528 Eigenvalues --- 0.29663 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34843 0.35070 Eigenvalues --- 0.39877 0.49484 RFO step: Lambda=-1.76946347D-03 EMin= 2.36708602D-03 Quartic linear search produced a step of 0.48786. Iteration 1 RMS(Cart)= 0.03777625 RMS(Int)= 0.00213620 Iteration 2 RMS(Cart)= 0.00222916 RMS(Int)= 0.00049246 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00049243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87656 -0.00105 -0.01459 -0.00054 -0.01512 2.86144 R2 2.87021 -0.00010 -0.01350 0.00364 -0.00986 2.86035 R3 2.87262 -0.00063 -0.01252 0.00063 -0.01189 2.86073 R4 2.97460 0.01291 0.04405 0.04461 0.08866 3.06326 R5 2.07178 -0.00072 -0.00009 -0.00259 -0.00269 2.06910 R6 2.07427 -0.00089 -0.00005 -0.00323 -0.00328 2.07099 R7 2.06678 0.00049 0.00311 0.00101 0.00412 2.07090 R8 2.06665 -0.00034 -0.00038 -0.00106 -0.00144 2.06522 R9 2.06743 0.00015 0.00327 -0.00044 0.00282 2.07025 R10 2.07077 -0.00026 0.00019 -0.00081 -0.00062 2.07015 R11 2.06907 -0.00055 -0.00014 -0.00193 -0.00207 2.06701 R12 2.07521 -0.00092 0.00006 -0.00335 -0.00329 2.07191 R13 2.06632 0.00038 0.00334 0.00044 0.00378 2.07009 R14 1.84072 0.00743 -0.01708 0.02932 0.01223 1.85295 R15 1.84033 0.00751 -0.01734 0.02968 0.01235 1.85268 A1 1.98607 0.00041 0.01087 0.01468 0.02352 2.00959 A2 1.98506 0.00042 0.01142 0.01381 0.02320 2.00826 A3 1.86588 -0.00039 -0.00796 -0.01682 -0.02401 1.84187 A4 1.98073 0.00049 0.00930 0.01524 0.02220 2.00293 A5 1.81145 -0.00055 -0.01536 -0.01720 -0.03187 1.77957 A6 1.81213 -0.00068 -0.01424 -0.01985 -0.03341 1.77872 A7 1.95985 -0.00005 0.00366 -0.00003 0.00356 1.96341 A8 1.95337 0.00023 0.00359 0.00316 0.00667 1.96005 A9 1.89122 -0.00020 -0.00188 -0.00336 -0.00523 1.88599 A10 1.90725 0.00016 0.00431 0.00267 0.00684 1.91409 A11 1.87805 -0.00006 -0.00453 -0.00220 -0.00672 1.87133 A12 1.87032 -0.00009 -0.00593 -0.00057 -0.00648 1.86385 A13 1.94534 0.00017 0.00077 0.00376 0.00448 1.94983 A14 1.88467 0.00024 0.00241 -0.00196 0.00045 1.88513 A15 1.95491 0.00007 0.00144 0.00231 0.00371 1.95862 A16 1.89443 -0.00035 -0.00279 -0.00429 -0.00708 1.88735 A17 1.90325 0.00021 0.00365 0.00455 0.00813 1.91138 A18 1.87908 -0.00039 -0.00590 -0.00501 -0.01090 1.86818 A19 1.95206 -0.00010 0.00197 0.00031 0.00222 1.95429 A20 1.95826 -0.00005 0.00306 0.00068 0.00369 1.96195 A21 1.88509 0.00003 0.00152 -0.00283 -0.00130 1.88379 A22 1.91069 0.00034 0.00493 0.00412 0.00896 1.91965 A23 1.88430 -0.00012 -0.00463 -0.00193 -0.00656 1.87775 A24 1.86995 -0.00011 -0.00761 -0.00062 -0.00823 1.86173 A25 1.97644 -0.00039 0.01520 -0.00581 0.00886 1.98531 A26 1.97076 -0.00032 0.01341 -0.00462 0.00826 1.97902 A27 1.89089 0.00066 0.00506 0.00730 0.01149 1.90238 D1 -3.06780 0.00056 0.01020 0.02666 0.03708 -3.03072 D2 -0.91515 0.00090 0.02116 0.03254 0.05399 -0.86115 D3 1.14343 0.00080 0.01481 0.03158 0.04664 1.19007 D4 0.91080 -0.00097 -0.02347 -0.02400 -0.04776 0.86304 D5 3.06345 -0.00063 -0.01252 -0.01812 -0.03085 3.03260 D6 -1.16116 -0.00073 -0.01886 -0.01909 -0.03820 -1.19936 D7 -1.07865 -0.00013 -0.00748 0.00316 -0.00435 -1.08300 D8 1.07400 0.00021 0.00347 0.00904 0.01256 1.08656 D9 3.13258 0.00011 -0.00287 0.00808 0.00520 3.13778 D10 3.06590 -0.00051 -0.01310 -0.02328 -0.03662 3.02928 D11 -1.13800 -0.00068 -0.01455 -0.02756 -0.04237 -1.18037 D12 0.92808 -0.00096 -0.01941 -0.03360 -0.05329 0.87480 D13 -0.91061 0.00099 0.02160 0.02657 0.04844 -0.86216 D14 1.16868 0.00082 0.02015 0.02229 0.04269 1.21137 D15 -3.04842 0.00054 0.01528 0.01625 0.03177 -3.01665 D16 1.04455 0.00010 0.00030 0.00017 0.00048 1.04502 D17 3.12383 -0.00007 -0.00115 -0.00411 -0.00527 3.11856 D18 -1.09327 -0.00035 -0.00601 -0.01015 -0.01619 -1.10946 D19 -3.05682 0.00058 0.01876 0.03130 0.05030 -3.00652 D20 -0.90183 0.00092 0.02891 0.03746 0.06665 -0.83518 D21 1.15528 0.00077 0.02232 0.03529 0.05787 1.21315 D22 0.91920 -0.00091 -0.01562 -0.01894 -0.03485 0.88435 D23 3.07419 -0.00057 -0.00548 -0.01278 -0.01850 3.05569 D24 -1.15189 -0.00072 -0.01207 -0.01494 -0.02728 -1.17917 D25 -1.03554 -0.00010 0.00636 0.00584 0.01218 -1.02336 D26 1.11945 0.00024 0.01650 0.01200 0.02853 1.14799 D27 -3.10663 0.00009 0.00991 0.00984 0.01975 -3.08688 D28 -0.76566 -0.00054 -0.05226 -0.08700 -0.13947 -0.90513 D29 1.39151 -0.00022 -0.02454 -0.08547 -0.10979 1.28172 D30 1.33889 -0.00053 -0.05154 -0.08659 -0.13848 1.20040 D31 -2.78713 -0.00021 -0.02382 -0.08506 -0.10881 -2.89594 D32 -2.86940 -0.00050 -0.05423 -0.08509 -0.13939 -3.00879 D33 -0.71223 -0.00018 -0.02651 -0.08355 -0.10972 -0.82195 Item Value Threshold Converged? Maximum Force 0.012906 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.183436 0.001800 NO RMS Displacement 0.037835 0.001200 NO Predicted change in Energy=-1.220202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058643 -0.129959 0.071927 2 6 0 0.021345 -0.010369 1.579284 3 1 0 1.052624 -0.027437 1.946735 4 1 0 -0.488681 0.884707 1.953122 5 1 0 -0.493103 -0.873654 2.016343 6 6 0 -1.444230 0.037726 -0.513830 7 1 0 -1.422147 0.054026 -1.606353 8 1 0 -2.051395 -0.817620 -0.197726 9 1 0 -1.943773 0.939981 -0.144425 10 6 0 0.749432 -1.262193 -0.525360 11 1 0 0.765930 -1.221068 -1.618275 12 1 0 1.773866 -1.295312 -0.136063 13 1 0 0.272977 -2.205442 -0.236782 14 8 0 0.711388 1.173117 -0.508342 15 1 0 0.395548 2.020142 -0.128534 16 1 0 1.685861 1.124069 -0.412575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514207 0.000000 3 H 2.181818 1.094920 0.000000 4 H 2.180223 1.095921 1.790997 0.000000 5 H 2.126638 1.095873 1.763576 1.759503 0.000000 6 C 1.513632 2.555650 3.506124 2.777823 2.852548 7 H 2.170165 3.498013 4.330769 3.772432 3.853263 8 H 2.125241 2.847045 3.854612 3.156918 2.708046 9 H 2.178370 2.781371 3.779847 2.553439 3.172165 10 C 1.513833 2.554740 2.779892 3.504993 2.855715 11 H 2.174217 3.499225 3.770443 4.331652 3.862163 12 H 2.181604 2.768542 2.542783 3.773102 3.154329 13 H 2.124359 2.860028 3.181085 3.863266 2.727106 14 O 1.621007 2.496994 2.754120 2.753570 3.466136 15 H 2.206674 2.679487 2.988490 2.530685 3.710021 16 H 2.202413 2.832855 2.700611 3.222181 3.826019 6 7 8 9 10 6 C 0.000000 7 H 1.092867 0.000000 8 H 1.095531 1.771990 0.000000 9 H 1.095476 1.787244 1.761699 0.000000 10 C 2.549916 2.759843 2.854754 3.499719 0.000000 11 H 2.772934 2.532526 3.180888 3.766279 1.093813 12 H 3.503689 3.767886 3.855465 4.337908 1.096409 13 H 2.838548 3.139166 2.707449 3.849181 1.095447 14 O 2.436356 2.647633 3.419427 2.690105 2.435666 15 H 2.731888 3.058361 3.747694 2.576708 3.325121 16 H 3.314795 3.497115 4.217037 3.644179 2.565905 11 12 13 14 15 11 H 0.000000 12 H 1.793989 0.000000 13 H 1.766498 1.758166 0.000000 14 O 2.639516 2.713041 3.417690 0.000000 15 H 3.586356 3.590551 4.228747 0.980541 0.000000 16 H 2.792786 2.436721 3.621158 0.980396 1.596413 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017406 0.046298 0.146774 2 6 0 0.301433 -1.253941 0.868946 3 1 0 -0.519604 -1.972427 0.776617 4 1 0 1.237003 -1.718256 0.537039 5 1 0 0.419408 -1.031428 1.935486 6 6 0 1.171084 1.025360 0.107473 7 1 0 0.945347 1.891358 -0.519783 8 1 0 1.348649 1.380765 1.128426 9 1 0 2.100192 0.557258 -0.235613 10 6 0 -1.330296 0.666298 0.448418 11 1 0 -1.539546 1.524543 -0.196605 12 1 0 -2.148780 -0.060258 0.382736 13 1 0 -1.312001 1.026349 1.482841 14 8 0 -0.139494 -0.351006 -1.416939 15 1 0 0.607803 -0.880803 -1.766685 16 1 0 -0.980287 -0.813142 -1.618614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742974 4.3490998 4.3267343 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5898614085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.81D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996803 -0.043352 0.034343 0.057664 Ang= -9.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.995324170 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002162286 -0.003902244 0.002332643 2 6 -0.000862089 -0.000583587 0.001659138 3 1 -0.000036428 -0.000011080 -0.000325747 4 1 0.000253198 -0.000111474 -0.000529456 5 1 0.000127866 -0.000196570 -0.000019805 6 6 -0.001148425 -0.000259282 -0.000000634 7 1 0.000114404 -0.000104566 0.000043722 8 1 0.000157655 -0.000063624 0.000005689 9 1 0.000235685 -0.000030688 0.000188541 10 6 0.000034208 -0.002002164 -0.000124163 11 1 -0.000018102 0.000402981 0.000292314 12 1 -0.000199359 0.000460388 -0.000156427 13 1 -0.000210874 0.000069969 0.000069314 14 8 0.003440953 0.005872862 -0.005219519 15 1 0.000096757 0.000055404 0.000576018 16 1 0.000176836 0.000403675 0.001208373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872862 RMS 0.001523496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008085022 RMS 0.000976651 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.45D-03 DEPred=-1.22D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 1.4270D+00 1.1414D+00 Trust test= 1.19D+00 RLast= 3.80D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00308 0.02947 Eigenvalues --- 0.03220 0.05003 0.05127 0.05195 0.05757 Eigenvalues --- 0.05767 0.05786 0.06249 0.06747 0.14356 Eigenvalues --- 0.15140 0.15520 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16084 0.16332 0.19001 0.28524 0.28538 Eigenvalues --- 0.29659 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34834 0.35069 Eigenvalues --- 0.39877 0.49518 RFO step: Lambda=-5.98192975D-04 EMin= 2.36685845D-03 Quartic linear search produced a step of 0.40596. Iteration 1 RMS(Cart)= 0.03656070 RMS(Int)= 0.00231480 Iteration 2 RMS(Cart)= 0.00234205 RMS(Int)= 0.00016696 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00016681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86144 0.00068 -0.00614 0.00182 -0.00432 2.85712 R2 2.86035 0.00044 -0.00400 0.00022 -0.00378 2.85657 R3 2.86073 0.00056 -0.00483 0.00096 -0.00387 2.85686 R4 3.06326 0.00809 0.03599 0.03945 0.07545 3.13871 R5 2.06910 -0.00014 -0.00109 0.00011 -0.00098 2.06812 R6 2.07099 -0.00039 -0.00133 -0.00073 -0.00206 2.06893 R7 2.07090 0.00009 0.00167 0.00061 0.00229 2.07319 R8 2.06522 -0.00004 -0.00058 0.00020 -0.00038 2.06484 R9 2.07025 -0.00003 0.00115 0.00021 0.00136 2.07161 R10 2.07015 -0.00007 -0.00025 0.00029 0.00004 2.07019 R11 2.06701 -0.00028 -0.00084 -0.00058 -0.00142 2.06559 R12 2.07191 -0.00026 -0.00134 -0.00016 -0.00149 2.07042 R13 2.07009 0.00005 0.00153 0.00047 0.00200 2.07209 R14 1.85295 0.00024 0.00497 -0.00690 -0.00194 1.85102 R15 1.85268 0.00027 0.00501 -0.00681 -0.00180 1.85088 A1 2.00959 -0.00022 0.00955 -0.00381 0.00504 2.01462 A2 2.00826 -0.00008 0.00942 -0.00172 0.00700 2.01525 A3 1.84187 0.00024 -0.00975 0.00666 -0.00284 1.83903 A4 2.00293 -0.00005 0.00901 -0.00285 0.00535 2.00827 A5 1.77957 0.00009 -0.01294 0.00151 -0.01120 1.76837 A6 1.77872 0.00014 -0.01356 0.00320 -0.01013 1.76859 A7 1.96341 -0.00036 0.00144 -0.00184 -0.00041 1.96299 A8 1.96005 -0.00048 0.00271 -0.00223 0.00047 1.96051 A9 1.88599 0.00011 -0.00212 0.00120 -0.00092 1.88507 A10 1.91409 0.00035 0.00278 0.00071 0.00345 1.91754 A11 1.87133 0.00011 -0.00273 -0.00059 -0.00332 1.86801 A12 1.86385 0.00033 -0.00263 0.00310 0.00047 1.86432 A13 1.94983 -0.00006 0.00182 0.00123 0.00303 1.95286 A14 1.88513 -0.00015 0.00018 -0.00292 -0.00274 1.88239 A15 1.95862 -0.00034 0.00151 -0.00067 0.00081 1.95944 A16 1.88735 0.00009 -0.00287 -0.00021 -0.00308 1.88427 A17 1.91138 0.00027 0.00330 0.00226 0.00552 1.91689 A18 1.86818 0.00022 -0.00442 0.00018 -0.00425 1.86393 A19 1.95429 -0.00043 0.00090 -0.00283 -0.00194 1.95235 A20 1.96195 -0.00034 0.00150 -0.00123 0.00026 1.96220 A21 1.88379 -0.00009 -0.00053 -0.00040 -0.00093 1.88285 A22 1.91965 0.00023 0.00364 -0.00101 0.00261 1.92226 A23 1.87775 0.00032 -0.00266 0.00257 -0.00009 1.87765 A24 1.86173 0.00037 -0.00334 0.00343 0.00009 1.86181 A25 1.98531 -0.00051 0.00360 -0.01009 -0.00663 1.97867 A26 1.97902 -0.00035 0.00335 -0.00904 -0.00583 1.97319 A27 1.90238 -0.00014 0.00466 -0.01675 -0.01232 1.89006 D1 -3.03072 -0.00013 0.01505 -0.00182 0.01330 -3.01741 D2 -0.86115 -0.00032 0.02192 -0.00405 0.01796 -0.84320 D3 1.19007 -0.00012 0.01893 -0.00078 0.01823 1.20830 D4 0.86304 0.00030 -0.01939 0.00935 -0.01013 0.85291 D5 3.03260 0.00011 -0.01252 0.00712 -0.00547 3.02713 D6 -1.19936 0.00031 -0.01551 0.01039 -0.00520 -1.20457 D7 -1.08300 0.00003 -0.00177 0.00225 0.00047 -1.08253 D8 1.08656 -0.00017 0.00510 0.00002 0.00512 1.09168 D9 3.13778 0.00004 0.00211 0.00329 0.00540 -3.14001 D10 3.02928 0.00024 -0.01486 0.00216 -0.01278 3.01650 D11 -1.18037 0.00022 -0.01720 0.00078 -0.01650 -1.19687 D12 0.87480 0.00019 -0.02163 -0.00124 -0.02296 0.85183 D13 -0.86216 -0.00020 0.01967 -0.00849 0.01127 -0.85089 D14 1.21137 -0.00022 0.01733 -0.00987 0.00755 1.21892 D15 -3.01665 -0.00025 0.01290 -0.01189 0.00109 -3.01556 D16 1.04502 0.00000 0.00019 -0.00500 -0.00480 1.04022 D17 3.11856 -0.00003 -0.00214 -0.00638 -0.00852 3.11003 D18 -1.10946 -0.00005 -0.00657 -0.00840 -0.01499 -1.12445 D19 -3.00652 -0.00016 0.02042 -0.00665 0.01386 -2.99266 D20 -0.83518 -0.00045 0.02706 -0.01114 0.01602 -0.81916 D21 1.21315 -0.00025 0.02349 -0.00790 0.01568 1.22883 D22 0.88435 0.00033 -0.01415 0.00490 -0.00935 0.87500 D23 3.05569 0.00005 -0.00751 0.00041 -0.00719 3.04850 D24 -1.17917 0.00025 -0.01107 0.00365 -0.00752 -1.18670 D25 -1.02336 0.00017 0.00495 0.00243 0.00737 -1.01598 D26 1.14799 -0.00012 0.01158 -0.00206 0.00953 1.15752 D27 -3.08688 0.00008 0.00802 0.00118 0.00920 -3.07768 D28 -0.90513 0.00030 -0.05662 -0.06320 -0.11988 -1.02500 D29 1.28172 -0.00061 -0.04457 -0.10243 -0.14694 1.13477 D30 1.20040 0.00019 -0.05622 -0.06404 -0.12038 1.08003 D31 -2.89594 -0.00072 -0.04417 -0.10327 -0.14744 -3.04338 D32 -3.00879 0.00023 -0.05659 -0.06544 -0.12203 -3.13083 D33 -0.82195 -0.00069 -0.04454 -0.10467 -0.14910 -0.97105 Item Value Threshold Converged? Maximum Force 0.008085 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.186762 0.001800 NO RMS Displacement 0.036576 0.001200 NO Predicted change in Energy=-3.557647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060567 -0.147119 0.077332 2 6 0 0.028174 -0.018227 1.581133 3 1 0 1.060964 -0.039183 1.942543 4 1 0 -0.477767 0.878945 1.952292 5 1 0 -0.485513 -0.879393 2.026231 6 6 0 -1.440587 0.041596 -0.510003 7 1 0 -1.419195 0.061774 -1.602271 8 1 0 -2.057262 -0.809961 -0.199640 9 1 0 -1.933123 0.943844 -0.131221 10 6 0 0.743876 -1.275483 -0.526955 11 1 0 0.759092 -1.225245 -1.618757 12 1 0 1.766946 -1.314996 -0.136891 13 1 0 0.263168 -2.219959 -0.245516 14 8 0 0.734833 1.180315 -0.525952 15 1 0 0.352495 2.031264 -0.227364 16 1 0 1.691465 1.182541 -0.315815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511920 0.000000 3 H 2.179103 1.094400 0.000000 4 H 2.177690 1.094830 1.791855 0.000000 5 H 2.124855 1.097084 1.761972 1.759909 0.000000 6 C 1.511632 2.556107 3.504178 2.773278 2.862318 7 H 2.170385 3.497904 4.327480 3.766825 3.863105 8 H 2.121995 2.854302 3.860878 3.158800 2.725751 9 H 2.177191 2.775684 3.772452 2.542302 3.174014 10 C 1.511786 2.556747 2.779820 3.504374 2.861301 11 H 2.170464 3.497202 3.765730 4.325485 3.867116 12 H 2.179365 2.767046 2.539715 3.770517 3.153160 13 H 2.122663 2.870451 3.190590 3.870729 2.741983 14 O 1.660932 2.525010 2.772544 2.775413 3.499325 15 H 2.238038 2.752501 3.081749 2.601553 3.775298 16 H 2.234318 2.794063 2.643921 3.153101 3.804731 6 7 8 9 10 6 C 0.000000 7 H 1.092664 0.000000 8 H 1.096249 1.770431 0.000000 9 H 1.095499 1.790574 1.759523 0.000000 10 C 2.550855 2.761057 2.858360 3.499763 0.000000 11 H 2.769983 2.530143 3.180912 3.763738 1.093063 12 H 3.502545 3.767536 3.857923 4.335078 1.095620 13 H 2.843828 3.142838 2.715620 3.853103 1.096505 14 O 2.455481 2.655077 3.444339 2.707346 2.455815 15 H 2.693289 2.984651 3.725622 2.532938 3.343278 16 H 3.339044 3.547857 4.246942 3.637126 2.642799 11 12 13 14 15 11 H 0.000000 12 H 1.794367 0.000000 13 H 1.766689 1.758439 0.000000 14 O 2.642258 2.728223 3.444267 0.000000 15 H 3.564568 3.634049 4.252200 0.979516 0.000000 16 H 2.892129 2.505075 3.690797 0.979442 1.587764 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007530 0.073328 0.155124 2 6 0 0.124983 -1.116767 1.080208 3 1 0 -0.743371 -1.780185 1.020645 4 1 0 1.042586 -1.688579 0.907904 5 1 0 0.173092 -0.742202 2.110247 6 6 0 1.239526 0.943802 0.057694 7 1 0 1.137445 1.709196 -0.715394 8 1 0 1.369525 1.451231 1.020699 9 1 0 2.148794 0.358240 -0.116857 10 6 0 -1.303034 0.823730 0.224525 11 1 0 -1.384672 1.574239 -0.565955 12 1 0 -2.169877 0.154133 0.199882 13 1 0 -1.339175 1.349925 1.185845 14 8 0 -0.062600 -0.565026 -1.376633 15 1 0 0.719192 -1.108175 -1.607374 16 1 0 -0.866765 -1.102171 -1.531881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624099 4.3002175 4.2702153 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8078922832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.91D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995315 0.078160 0.042909 0.037376 Ang= 11.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.995809761 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918747 -0.001500651 0.000349514 2 6 -0.000717556 -0.000368906 0.001175034 3 1 0.000234953 0.000135210 -0.000067800 4 1 0.000259588 0.000242097 -0.000132843 5 1 0.000215899 0.000030039 -0.000584276 6 6 -0.001143767 -0.000246678 0.000354965 7 1 0.000199937 0.000034930 -0.000052248 8 1 0.000395650 -0.000101685 -0.000014104 9 1 0.000219660 0.000049829 -0.000067611 10 6 -0.000148786 -0.001701073 0.000151731 11 1 0.000235828 0.000339494 0.000068302 12 1 0.000007844 0.000517981 -0.000315495 13 1 -0.000290047 0.000477344 0.000193628 14 8 0.001284585 0.001760400 -0.002610921 15 1 -0.000576188 0.000435669 0.000793236 16 1 0.000741147 -0.000104001 0.000758889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610921 RMS 0.000726102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751627 RMS 0.000431841 Search for a local minimum. Step number 5 out of a maximum of 85 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 4 5 DE= -4.86D-04 DEPred=-3.56D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.9196D+00 1.0366D+00 Trust test= 1.36D+00 RLast= 3.46D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00238 0.00250 0.02766 Eigenvalues --- 0.03298 0.05011 0.05137 0.05160 0.05764 Eigenvalues --- 0.05795 0.05799 0.06315 0.06949 0.13359 Eigenvalues --- 0.15069 0.15558 0.15923 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16069 0.16221 0.18065 0.28530 0.28535 Eigenvalues --- 0.29402 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34818 0.34842 0.35128 Eigenvalues --- 0.39877 0.49409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.96437962D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43388 -0.43388 Iteration 1 RMS(Cart)= 0.01770858 RMS(Int)= 0.00055538 Iteration 2 RMS(Cart)= 0.00053039 RMS(Int)= 0.00005321 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85712 0.00039 -0.00188 0.00086 -0.00102 2.85610 R2 2.85657 0.00018 -0.00164 0.00007 -0.00157 2.85500 R3 2.85686 0.00013 -0.00168 -0.00028 -0.00196 2.85491 R4 3.13871 0.00275 0.03273 0.00336 0.03609 3.17480 R5 2.06812 0.00020 -0.00043 0.00098 0.00056 2.06867 R6 2.06893 0.00004 -0.00089 0.00059 -0.00031 2.06862 R7 2.07319 -0.00036 0.00099 -0.00155 -0.00055 2.07264 R8 2.06484 0.00006 -0.00017 0.00029 0.00012 2.06496 R9 2.07161 -0.00015 0.00059 -0.00051 0.00008 2.07169 R10 2.07019 -0.00008 0.00002 -0.00025 -0.00024 2.06996 R11 2.06559 -0.00005 -0.00061 0.00009 -0.00052 2.06507 R12 2.07042 -0.00012 -0.00065 -0.00020 -0.00085 2.06957 R13 2.07209 -0.00023 0.00087 -0.00096 -0.00009 2.07201 R14 1.85102 0.00084 -0.00084 0.00219 0.00135 1.85237 R15 1.85088 0.00089 -0.00078 0.00231 0.00153 1.85241 A1 2.01462 -0.00003 0.00219 -0.00003 0.00209 2.01671 A2 2.01525 -0.00001 0.00304 -0.00074 0.00224 2.01749 A3 1.83903 -0.00018 -0.00123 -0.00375 -0.00496 1.83407 A4 2.00827 -0.00012 0.00232 0.00001 0.00226 2.01053 A5 1.76837 0.00023 -0.00486 0.00316 -0.00168 1.76669 A6 1.76859 0.00017 -0.00440 0.00175 -0.00263 1.76596 A7 1.96299 -0.00011 -0.00018 -0.00066 -0.00085 1.96215 A8 1.96051 -0.00003 0.00020 0.00115 0.00135 1.96186 A9 1.88507 -0.00059 -0.00040 -0.00522 -0.00562 1.87946 A10 1.91754 0.00000 0.00150 -0.00131 0.00019 1.91773 A11 1.86801 0.00031 -0.00144 0.00184 0.00039 1.86840 A12 1.86432 0.00046 0.00021 0.00445 0.00466 1.86898 A13 1.95286 -0.00021 0.00131 -0.00241 -0.00110 1.95176 A14 1.88239 -0.00040 -0.00119 -0.00295 -0.00414 1.87825 A15 1.95944 -0.00007 0.00035 0.00057 0.00092 1.96036 A16 1.88427 0.00024 -0.00133 0.00112 -0.00022 1.88405 A17 1.91689 0.00013 0.00239 0.00005 0.00243 1.91933 A18 1.86393 0.00034 -0.00184 0.00389 0.00205 1.86598 A19 1.95235 -0.00010 -0.00084 -0.00054 -0.00139 1.95096 A20 1.96220 -0.00023 0.00011 -0.00177 -0.00167 1.96054 A21 1.88285 -0.00060 -0.00040 -0.00390 -0.00431 1.87855 A22 1.92226 -0.00004 0.00113 -0.00300 -0.00188 1.92038 A23 1.87765 0.00046 -0.00004 0.00449 0.00444 1.88210 A24 1.86181 0.00056 0.00004 0.00533 0.00537 1.86719 A25 1.97867 -0.00089 -0.00288 -0.00973 -0.01278 1.96589 A26 1.97319 -0.00049 -0.00253 -0.00658 -0.00929 1.96390 A27 1.89006 0.00037 -0.00535 -0.00206 -0.00772 1.88234 D1 -3.01741 -0.00012 0.00577 -0.00629 -0.00051 -3.01792 D2 -0.84320 -0.00024 0.00779 -0.00766 0.00014 -0.84306 D3 1.20830 -0.00006 0.00791 -0.00483 0.00308 1.21138 D4 0.85291 0.00012 -0.00439 -0.00535 -0.00975 0.84316 D5 3.02713 0.00000 -0.00237 -0.00672 -0.00910 3.01803 D6 -1.20457 0.00018 -0.00226 -0.00389 -0.00615 -1.21072 D7 -1.08253 0.00004 0.00020 -0.00480 -0.00459 -1.08712 D8 1.09168 -0.00008 0.00222 -0.00617 -0.00394 1.08774 D9 -3.14001 0.00009 0.00234 -0.00334 -0.00100 -3.14101 D10 3.01650 0.00003 -0.00554 -0.00731 -0.01286 3.00365 D11 -1.19687 -0.00005 -0.00716 -0.00921 -0.01637 -1.21324 D12 0.85183 0.00008 -0.00996 -0.00596 -0.01593 0.83590 D13 -0.85089 -0.00016 0.00489 -0.00857 -0.00367 -0.85456 D14 1.21892 -0.00024 0.00328 -0.01047 -0.00718 1.21174 D15 -3.01556 -0.00011 0.00047 -0.00722 -0.00674 -3.02230 D16 1.04022 0.00012 -0.00208 -0.00476 -0.00684 1.03338 D17 3.11003 0.00004 -0.00370 -0.00666 -0.01036 3.09967 D18 -1.12445 0.00017 -0.00650 -0.00342 -0.00992 -1.13437 D19 -2.99266 0.00008 0.00601 -0.01083 -0.00481 -2.99747 D20 -0.81916 -0.00021 0.00695 -0.01661 -0.00965 -0.82881 D21 1.22883 -0.00004 0.00680 -0.01356 -0.00675 1.22208 D22 0.87500 0.00028 -0.00406 -0.00988 -0.01394 0.86105 D23 3.04850 -0.00001 -0.00312 -0.01566 -0.01878 3.02971 D24 -1.18670 0.00016 -0.00326 -0.01260 -0.01588 -1.20257 D25 -1.01598 -0.00003 0.00320 -0.01453 -0.01134 -1.02732 D26 1.15752 -0.00033 0.00414 -0.02031 -0.01618 1.14134 D27 -3.07768 -0.00016 0.00399 -0.01726 -0.01327 -3.09095 D28 -1.02500 0.00024 -0.05201 0.00496 -0.04713 -1.07213 D29 1.13477 -0.00035 -0.06375 -0.01090 -0.07458 1.06019 D30 1.08003 0.00025 -0.05223 0.00483 -0.04749 1.03253 D31 -3.04338 -0.00035 -0.06397 -0.01104 -0.07494 -3.11833 D32 -3.13083 0.00025 -0.05295 0.00650 -0.04652 3.10584 D33 -0.97105 -0.00034 -0.06469 -0.00936 -0.07397 -1.04502 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.101024 0.001800 NO RMS Displacement 0.017709 0.001200 NO Predicted change in Energy=-8.663804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061970 -0.154518 0.077391 2 6 0 0.031569 -0.019722 1.579841 3 1 0 1.065588 -0.048438 1.938083 4 1 0 -0.465503 0.882789 1.949557 5 1 0 -0.486734 -0.878082 2.024285 6 6 0 -1.439885 0.042646 -0.509969 7 1 0 -1.415893 0.070119 -1.602088 8 1 0 -2.055190 -0.812602 -0.206979 9 1 0 -1.931923 0.941904 -0.123861 10 6 0 0.739664 -1.283026 -0.527771 11 1 0 0.744904 -1.236684 -1.619562 12 1 0 1.766678 -1.313811 -0.148703 13 1 0 0.261468 -2.224933 -0.233898 14 8 0 0.748377 1.184602 -0.533020 15 1 0 0.335644 2.031330 -0.261806 16 1 0 1.690203 1.209140 -0.262355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511382 0.000000 3 H 2.178259 1.094694 0.000000 4 H 2.178038 1.094668 1.792081 0.000000 5 H 2.119992 1.096792 1.762227 1.762584 0.000000 6 C 1.510800 2.556633 3.504090 2.775703 2.859839 7 H 2.168922 3.496840 4.324883 3.765350 3.861736 8 H 2.118222 2.859362 3.863222 3.170505 2.728165 9 H 2.177009 2.771754 3.770604 2.540264 3.164719 10 C 1.510751 2.557218 2.776845 3.504332 2.860249 11 H 2.168359 3.496573 3.764519 4.323872 3.863050 12 H 2.176932 2.770043 2.539168 3.769667 3.160634 13 H 2.118521 2.864517 3.178244 3.867028 2.733717 14 O 1.680032 2.535427 2.779813 2.779890 3.509983 15 H 2.247461 2.773253 3.114123 2.617462 3.790408 16 H 2.246130 2.766740 2.610282 3.105822 3.784742 6 7 8 9 10 6 C 0.000000 7 H 1.092729 0.000000 8 H 1.096290 1.770375 0.000000 9 H 1.095374 1.792053 1.760794 0.000000 10 C 2.551109 2.762532 2.852265 3.500119 0.000000 11 H 2.764269 2.525288 3.164768 3.761485 1.092787 12 H 3.500363 3.762492 3.855033 4.332265 1.095171 13 H 2.848286 3.154798 2.713357 3.853820 1.096459 14 O 2.468418 2.658768 3.457617 2.722191 2.467649 15 H 2.677490 2.951370 3.715782 2.519471 3.349466 16 H 3.349548 3.569325 4.256579 3.634610 2.680459 11 12 13 14 15 11 H 0.000000 12 H 1.792595 0.000000 13 H 1.769298 1.761550 0.000000 14 O 2.653905 2.725198 3.457092 0.000000 15 H 3.562430 3.640140 4.257001 0.980232 0.000000 16 H 2.952567 2.526667 3.719536 0.980253 1.584559 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000570 0.117927 0.134673 2 6 0 0.004268 -0.784685 1.346924 3 1 0 -0.892407 -1.409981 1.404673 4 1 0 0.899657 -1.412433 1.397009 5 1 0 0.008587 -0.145521 2.238217 6 6 0 1.276542 0.890039 -0.106690 7 1 0 1.259937 1.412505 -1.066278 8 1 0 1.364181 1.642208 0.686033 9 1 0 2.166093 0.254112 -0.042334 10 6 0 -1.274546 0.894307 -0.097025 11 1 0 -1.265342 1.411158 -1.059814 12 1 0 -2.166098 0.263127 -0.018631 13 1 0 -1.349150 1.653199 0.690845 14 8 0 -0.006884 -0.922055 -1.184755 15 1 0 0.786551 -1.496770 -1.216648 16 1 0 -0.797938 -1.500693 -1.202321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599836 4.2729287 4.2472910 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4585233766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989910 0.136277 0.034088 0.018581 Ang= 16.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.995931649 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070433 -0.000019562 0.000118169 2 6 -0.000075619 -0.000172321 0.000491498 3 1 0.000008653 0.000051245 -0.000069192 4 1 0.000029228 0.000010200 -0.000039131 5 1 0.000011945 0.000047979 -0.000043292 6 6 -0.000376792 -0.000091329 0.000168320 7 1 0.000000339 0.000025779 -0.000031060 8 1 0.000086961 -0.000066512 -0.000089317 9 1 0.000064330 -0.000043884 -0.000075816 10 6 -0.000208521 -0.000522583 0.000065574 11 1 0.000136654 0.000069155 -0.000002396 12 1 0.000020701 0.000005689 -0.000103398 13 1 -0.000002570 0.000143115 0.000050954 14 8 0.000557068 0.000790183 -0.000775384 15 1 -0.000256954 -0.000044564 0.000212386 16 1 0.000075010 -0.000182590 0.000122086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790183 RMS 0.000232922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786524 RMS 0.000135970 Search for a local minimum. Step number 6 out of a maximum of 85 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 4 5 6 DE= -1.22D-04 DEPred=-8.66D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.9196D+00 5.0169D-01 Trust test= 1.41D+00 RLast= 1.67D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00240 0.00272 0.02742 Eigenvalues --- 0.03278 0.05014 0.05142 0.05167 0.05789 Eigenvalues --- 0.05817 0.05828 0.06365 0.06987 0.11896 Eigenvalues --- 0.15059 0.15552 0.15619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16017 Eigenvalues --- 0.16149 0.16263 0.18014 0.28517 0.28535 Eigenvalues --- 0.29142 0.34769 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34827 0.34846 0.35123 Eigenvalues --- 0.39878 0.49313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.13485405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18842 -0.15476 -0.03366 Iteration 1 RMS(Cart)= 0.00575512 RMS(Int)= 0.00003507 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85610 0.00033 -0.00034 0.00118 0.00084 2.85694 R2 2.85500 0.00019 -0.00042 0.00071 0.00028 2.85528 R3 2.85491 0.00020 -0.00050 0.00073 0.00023 2.85513 R4 3.17480 0.00079 0.00934 0.00067 0.01001 3.18481 R5 2.06867 -0.00002 0.00007 -0.00009 -0.00002 2.06865 R6 2.06862 -0.00002 -0.00013 -0.00001 -0.00014 2.06848 R7 2.07264 -0.00005 -0.00003 -0.00009 -0.00012 2.07252 R8 2.06496 0.00003 0.00001 0.00012 0.00013 2.06509 R9 2.07169 -0.00003 0.00006 -0.00005 0.00001 2.07170 R10 2.06996 -0.00009 -0.00004 -0.00026 -0.00030 2.06966 R11 2.06507 0.00001 -0.00015 0.00009 -0.00005 2.06502 R12 2.06957 -0.00002 -0.00021 0.00004 -0.00017 2.06940 R13 2.07201 -0.00011 0.00005 -0.00032 -0.00027 2.07174 R14 1.85237 0.00013 0.00019 -0.00002 0.00017 1.85254 R15 1.85241 0.00010 0.00023 -0.00011 0.00012 1.85253 A1 2.01671 0.00005 0.00056 0.00006 0.00062 2.01733 A2 2.01749 -0.00002 0.00066 -0.00048 0.00016 2.01765 A3 1.83407 -0.00002 -0.00103 0.00073 -0.00030 1.83377 A4 2.01053 -0.00011 0.00061 -0.00126 -0.00066 2.00987 A5 1.76669 0.00004 -0.00069 0.00058 -0.00011 1.76658 A6 1.76596 0.00009 -0.00084 0.00105 0.00021 1.76617 A7 1.96215 -0.00008 -0.00017 -0.00030 -0.00048 1.96167 A8 1.96186 -0.00003 0.00027 -0.00016 0.00011 1.96197 A9 1.87946 -0.00001 -0.00109 0.00040 -0.00069 1.87877 A10 1.91773 0.00003 0.00015 -0.00005 0.00011 1.91784 A11 1.86840 0.00006 -0.00004 0.00044 0.00040 1.86880 A12 1.86898 0.00003 0.00089 -0.00030 0.00060 1.86958 A13 1.95176 -0.00002 -0.00011 -0.00017 -0.00028 1.95148 A14 1.87825 -0.00005 -0.00087 -0.00004 -0.00091 1.87735 A15 1.96036 0.00002 0.00020 0.00051 0.00071 1.96107 A16 1.88405 -0.00001 -0.00014 -0.00059 -0.00073 1.88332 A17 1.91933 -0.00002 0.00064 -0.00055 0.00010 1.91942 A18 1.86598 0.00008 0.00024 0.00085 0.00109 1.86708 A19 1.95096 0.00002 -0.00033 0.00042 0.00010 1.95106 A20 1.96054 0.00008 -0.00031 0.00073 0.00042 1.96096 A21 1.87855 -0.00013 -0.00084 -0.00044 -0.00128 1.87726 A22 1.92038 -0.00011 -0.00027 -0.00104 -0.00131 1.91907 A23 1.88210 0.00010 0.00083 0.00062 0.00145 1.88355 A24 1.86719 0.00004 0.00102 -0.00029 0.00072 1.86791 A25 1.96589 -0.00043 -0.00263 -0.00281 -0.00550 1.96040 A26 1.96390 -0.00024 -0.00195 -0.00177 -0.00377 1.96014 A27 1.88234 0.00027 -0.00187 0.00086 -0.00110 1.88124 D1 -3.01792 -0.00004 0.00035 0.00010 0.00045 -3.01747 D2 -0.84306 -0.00008 0.00063 -0.00032 0.00031 -0.84275 D3 1.21138 -0.00007 0.00119 -0.00052 0.00067 1.21205 D4 0.84316 0.00010 -0.00218 0.00276 0.00058 0.84374 D5 3.01803 0.00006 -0.00190 0.00233 0.00043 3.01846 D6 -1.21072 0.00008 -0.00133 0.00213 0.00080 -1.20992 D7 -1.08712 0.00001 -0.00085 0.00128 0.00043 -1.08669 D8 1.08774 -0.00003 -0.00057 0.00086 0.00029 1.08803 D9 -3.14101 -0.00001 -0.00001 0.00066 0.00065 -3.14036 D10 3.00365 0.00003 -0.00285 -0.00973 -0.01258 2.99106 D11 -1.21324 -0.00002 -0.00364 -0.01057 -0.01421 -1.22745 D12 0.83590 0.00005 -0.00378 -0.00926 -0.01304 0.82286 D13 -0.85456 -0.00008 -0.00031 -0.01206 -0.01237 -0.86692 D14 1.21174 -0.00013 -0.00110 -0.01289 -0.01399 1.19774 D15 -3.02230 -0.00005 -0.00123 -0.01159 -0.01282 -3.03513 D16 1.03338 0.00000 -0.00145 -0.01097 -0.01242 1.02096 D17 3.09967 -0.00005 -0.00224 -0.01181 -0.01404 3.08563 D18 -1.13437 0.00003 -0.00237 -0.01050 -0.01287 -1.14724 D19 -2.99747 0.00001 -0.00044 0.00548 0.00504 -2.99244 D20 -0.82881 -0.00005 -0.00128 0.00498 0.00370 -0.82511 D21 1.22208 -0.00004 -0.00074 0.00476 0.00401 1.22610 D22 0.86105 0.00009 -0.00294 0.00758 0.00463 0.86569 D23 3.02971 0.00003 -0.00378 0.00708 0.00329 3.03301 D24 -1.20257 0.00004 -0.00324 0.00686 0.00361 -1.19896 D25 -1.02732 0.00004 -0.00189 0.00677 0.00488 -1.02244 D26 1.14134 -0.00003 -0.00273 0.00627 0.00354 1.14488 D27 -3.09095 -0.00001 -0.00219 0.00605 0.00386 -3.08709 D28 -1.07213 0.00007 -0.01292 0.00737 -0.00557 -1.07770 D29 1.06019 -0.00008 -0.01900 0.00506 -0.01392 1.04628 D30 1.03253 0.00013 -0.01300 0.00797 -0.00505 1.02748 D31 -3.11833 -0.00002 -0.01908 0.00566 -0.01340 -3.13172 D32 3.10584 0.00006 -0.01287 0.00717 -0.00573 3.10011 D33 -1.04502 -0.00009 -0.01896 0.00486 -0.01407 -1.05910 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.019829 0.001800 NO RMS Displacement 0.005756 0.001200 NO Predicted change in Energy=-8.842466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061997 -0.155205 0.077526 2 6 0 0.033208 -0.018224 1.580121 3 1 0 1.067742 -0.047014 1.936833 4 1 0 -0.462819 0.885069 1.949111 5 1 0 -0.485019 -0.875993 2.025644 6 6 0 -1.440104 0.042295 -0.509660 7 1 0 -1.414580 0.080612 -1.601485 8 1 0 -2.051112 -0.819553 -0.216821 9 1 0 -1.936925 0.935201 -0.115473 10 6 0 0.737781 -1.285522 -0.527014 11 1 0 0.746148 -1.237866 -1.618701 12 1 0 1.764078 -1.319561 -0.146543 13 1 0 0.255549 -2.225502 -0.234101 14 8 0 0.751661 1.186608 -0.537151 15 1 0 0.333248 2.031302 -0.267978 16 1 0 1.690142 1.214069 -0.255163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511827 0.000000 3 H 2.178311 1.094684 0.000000 4 H 2.178453 1.094593 1.792079 0.000000 5 H 2.119822 1.096730 1.762430 1.762864 0.000000 6 C 1.510950 2.557634 3.504653 2.776852 2.860630 7 H 2.168910 3.496924 4.324107 3.762942 3.864614 8 H 2.117682 2.866273 3.868112 3.181144 2.735779 9 H 2.177518 2.768660 3.768916 2.537323 3.157980 10 C 1.510871 2.557829 2.777286 3.504868 2.859897 11 H 2.168511 3.496895 3.763425 4.324088 3.863674 12 H 2.177265 2.769614 2.538644 3.769778 3.158098 13 H 2.117565 2.865819 3.180947 3.867573 2.734239 14 O 1.685328 2.539810 2.782503 2.783413 3.514487 15 H 2.248645 2.775978 3.117703 2.619744 3.792444 16 H 2.248463 2.762652 2.604334 3.098759 3.781767 6 7 8 9 10 6 C 0.000000 7 H 1.092796 0.000000 8 H 1.096297 1.769962 0.000000 9 H 1.095215 1.792038 1.761383 0.000000 10 C 2.550800 2.766490 2.844516 3.500718 0.000000 11 H 2.765589 2.531289 3.156725 3.765739 1.092759 12 H 3.500469 3.765795 3.848457 4.333859 1.095081 13 H 2.845009 3.158676 2.701421 3.848514 1.096316 14 O 2.472659 2.654927 3.461623 2.733041 2.472190 15 H 2.675694 2.939105 3.716876 2.525546 3.351428 16 H 3.352053 3.568838 4.258412 3.640453 2.688652 11 12 13 14 15 11 H 0.000000 12 H 1.791677 0.000000 13 H 1.770094 1.761833 0.000000 14 O 2.654780 2.731016 3.461281 0.000000 15 H 3.561236 3.645587 4.257649 0.980322 0.000000 16 H 2.960126 2.537035 3.726815 0.980315 1.584044 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003279 0.127586 0.127053 2 6 0 -0.022534 -0.690681 1.398150 3 1 0 -0.916928 -1.316849 1.477567 4 1 0 0.874809 -1.307221 1.511231 5 1 0 -0.042649 0.008175 2.243143 6 6 0 1.273552 0.890580 -0.138491 7 1 0 1.280561 1.335559 -1.136563 8 1 0 1.331026 1.704402 0.593805 9 1 0 2.165859 0.271093 0.001224 10 6 0 -1.276779 0.877987 -0.185718 11 1 0 -1.250276 1.323917 -1.182997 12 1 0 -2.167163 0.249124 -0.081070 13 1 0 -1.369910 1.690285 0.544629 14 8 0 0.025027 -1.003683 -1.121851 15 1 0 0.826243 -1.567923 -1.095056 16 1 0 -0.757542 -1.593924 -1.107076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3584004 4.2617466 4.2391999 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.3246994746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 0.034582 0.011396 -0.003281 Ang= 4.19 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995914126 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066282 -0.000079792 0.000069606 2 6 0.000094850 0.000021590 -0.000065467 3 1 0.000001891 -0.000029283 -0.000012449 4 1 -0.000047025 -0.000003740 -0.000001978 5 1 -0.000024633 0.000010747 0.000003222 6 6 -0.000038037 0.000004122 0.000132406 7 1 0.000002512 -0.000045877 -0.000033922 8 1 0.000007838 -0.000024646 -0.000037608 9 1 0.000052791 0.000033970 -0.000034557 10 6 -0.000036240 -0.000032111 0.000090050 11 1 -0.000020546 -0.000020748 -0.000021967 12 1 0.000034267 0.000024917 -0.000005376 13 1 -0.000000984 0.000019110 -0.000009802 14 8 0.000099806 0.000262520 -0.000147438 15 1 -0.000103763 -0.000055113 0.000074463 16 1 0.000043555 -0.000085666 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262520 RMS 0.000065524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190479 RMS 0.000039398 Search for a local minimum. Step number 7 out of a maximum of 85 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 4 5 6 7 DE= 1.75D-05 DEPred=-8.84D-06 R=-1.98D+00 Trust test=-1.98D+00 RLast= 5.03D-02 DXMaxT set to 5.71D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00238 0.00259 0.00288 0.02514 Eigenvalues --- 0.03193 0.05011 0.05139 0.05198 0.05727 Eigenvalues --- 0.05818 0.05840 0.06371 0.07020 0.10446 Eigenvalues --- 0.14959 0.15280 0.15586 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16016 0.16044 Eigenvalues --- 0.16141 0.16322 0.17870 0.28526 0.28554 Eigenvalues --- 0.29724 0.34754 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34814 0.34837 0.34858 0.35116 Eigenvalues --- 0.39884 0.49257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.10566074D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90262 0.20388 -0.13120 0.02471 Iteration 1 RMS(Cart)= 0.00173761 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85694 -0.00008 -0.00008 -0.00005 -0.00013 2.85680 R2 2.85528 -0.00004 -0.00010 0.00001 -0.00009 2.85519 R3 2.85513 -0.00003 -0.00013 0.00007 -0.00007 2.85507 R4 3.18481 0.00014 0.00101 0.00077 0.00177 3.18658 R5 2.06865 0.00000 0.00009 -0.00010 -0.00001 2.06864 R6 2.06848 0.00002 0.00003 -0.00001 0.00003 2.06851 R7 2.07252 0.00001 -0.00010 0.00012 0.00001 2.07253 R8 2.06509 0.00004 0.00001 0.00010 0.00011 2.06519 R9 2.07170 0.00000 -0.00003 0.00003 0.00001 2.07171 R10 2.06966 -0.00001 0.00000 -0.00006 -0.00006 2.06960 R11 2.06502 0.00002 -0.00002 0.00007 0.00005 2.06507 R12 2.06940 0.00003 -0.00004 0.00009 0.00006 2.06946 R13 2.07174 -0.00002 -0.00003 -0.00005 -0.00008 2.07165 R14 1.85254 0.00002 0.00018 -0.00017 0.00001 1.85255 R15 1.85253 0.00004 0.00020 -0.00014 0.00006 1.85259 A1 2.01733 0.00003 0.00004 0.00012 0.00016 2.01749 A2 2.01765 -0.00003 0.00005 -0.00017 -0.00012 2.01754 A3 1.83377 -0.00002 -0.00043 0.00020 -0.00023 1.83354 A4 2.00987 0.00000 0.00017 -0.00021 -0.00003 2.00984 A5 1.76658 -0.00002 0.00011 -0.00031 -0.00020 1.76638 A6 1.76617 0.00005 -0.00005 0.00048 0.00042 1.76660 A7 1.96167 0.00000 -0.00003 0.00008 0.00005 1.96172 A8 1.96197 -0.00001 0.00012 -0.00013 -0.00001 1.96196 A9 1.87877 -0.00001 -0.00051 0.00022 -0.00029 1.87847 A10 1.91784 0.00003 -0.00008 0.00049 0.00041 1.91825 A11 1.86880 0.00001 0.00008 -0.00004 0.00004 1.86885 A12 1.86958 -0.00001 0.00043 -0.00067 -0.00024 1.86934 A13 1.95148 -0.00002 -0.00017 -0.00015 -0.00032 1.95116 A14 1.87735 0.00002 -0.00028 0.00036 0.00008 1.87743 A15 1.96107 -0.00003 0.00001 0.00001 0.00002 1.96108 A16 1.88332 -0.00002 0.00012 -0.00055 -0.00042 1.88290 A17 1.91942 0.00002 0.00011 -0.00014 -0.00002 1.91940 A18 1.86708 0.00004 0.00022 0.00048 0.00070 1.86778 A19 1.95106 0.00001 -0.00011 0.00013 0.00002 1.95108 A20 1.96096 -0.00001 -0.00022 0.00028 0.00005 1.96101 A21 1.87726 -0.00001 -0.00031 0.00010 -0.00021 1.87705 A22 1.91907 0.00000 -0.00014 -0.00002 -0.00016 1.91891 A23 1.88355 -0.00001 0.00033 -0.00030 0.00003 1.88358 A24 1.86791 0.00002 0.00050 -0.00023 0.00027 1.86817 A25 1.96040 -0.00019 -0.00066 -0.00129 -0.00197 1.95843 A26 1.96014 -0.00007 -0.00048 -0.00056 -0.00106 1.95908 A27 1.88124 0.00012 -0.00041 0.00057 0.00013 1.88137 D1 -3.01747 -0.00001 -0.00043 -0.00096 -0.00139 -3.01886 D2 -0.84275 0.00002 -0.00046 -0.00035 -0.00081 -0.84356 D3 1.21205 -0.00001 -0.00019 -0.00110 -0.00129 1.21076 D4 0.84374 0.00000 -0.00084 -0.00055 -0.00139 0.84235 D5 3.01846 0.00003 -0.00088 0.00007 -0.00081 3.01766 D6 -1.20992 0.00000 -0.00060 -0.00069 -0.00129 -1.21121 D7 -1.08669 -0.00003 -0.00054 -0.00116 -0.00170 -1.08840 D8 1.08803 0.00000 -0.00057 -0.00054 -0.00112 1.08691 D9 -3.14036 -0.00003 -0.00030 -0.00130 -0.00160 3.14122 D10 2.99106 0.00001 0.00017 0.00272 0.00289 2.99396 D11 -1.22745 -0.00001 0.00005 0.00220 0.00224 -1.22521 D12 0.82286 0.00004 0.00014 0.00302 0.00316 0.82602 D13 -0.86692 -0.00001 0.00054 0.00233 0.00286 -0.86406 D14 1.19774 -0.00003 0.00041 0.00180 0.00221 1.19995 D15 -3.03513 0.00002 0.00050 0.00262 0.00313 -3.03200 D16 1.02096 0.00004 0.00060 0.00263 0.00323 1.02419 D17 3.08563 0.00001 0.00048 0.00210 0.00258 3.08820 D18 -1.14724 0.00006 0.00057 0.00293 0.00349 -1.14375 D19 -2.99244 -0.00001 -0.00135 -0.00108 -0.00242 -2.99486 D20 -0.82511 -0.00001 -0.00178 -0.00079 -0.00257 -0.82769 D21 1.22610 0.00000 -0.00150 -0.00085 -0.00234 1.22375 D22 0.86569 -0.00001 -0.00171 -0.00080 -0.00250 0.86318 D23 3.03301 -0.00001 -0.00214 -0.00051 -0.00265 3.03036 D24 -1.19896 0.00000 -0.00186 -0.00057 -0.00242 -1.20139 D25 -1.02244 -0.00001 -0.00186 -0.00063 -0.00249 -1.02493 D26 1.14488 -0.00001 -0.00230 -0.00034 -0.00264 1.14224 D27 -3.08709 0.00000 -0.00202 -0.00040 -0.00241 -3.08950 D28 -1.07770 0.00002 -0.00151 0.00500 0.00348 -1.07422 D29 1.04628 -0.00001 -0.00296 0.00438 0.00143 1.04770 D30 1.02748 0.00004 -0.00159 0.00508 0.00348 1.03097 D31 -3.13172 0.00000 -0.00303 0.00445 0.00143 -3.13030 D32 3.10011 0.00004 -0.00138 0.00491 0.00352 3.10363 D33 -1.05910 0.00001 -0.00282 0.00428 0.00147 -1.05763 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007293 0.001800 NO RMS Displacement 0.001738 0.001200 NO Predicted change in Energy=-1.062092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062076 -0.155228 0.077386 2 6 0 0.033149 -0.018434 1.579925 3 1 0 1.067587 -0.048558 1.936790 4 1 0 -0.462272 0.885192 1.948953 5 1 0 -0.486202 -0.875726 2.025070 6 6 0 -1.440086 0.042159 -0.509941 7 1 0 -1.414449 0.077632 -1.601918 8 1 0 -2.051766 -0.818625 -0.215365 9 1 0 -1.935802 0.936683 -0.118124 10 6 0 0.737839 -1.285407 -0.527145 11 1 0 0.744240 -1.239124 -1.618932 12 1 0 1.764927 -1.317818 -0.148582 13 1 0 0.256958 -2.225383 -0.232171 14 8 0 0.751524 1.187879 -0.537115 15 1 0 0.333222 2.031406 -0.264119 16 1 0 1.690205 1.214066 -0.255567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511755 0.000000 3 H 2.178279 1.094678 0.000000 4 H 2.178393 1.094607 1.792347 0.000000 5 H 2.119546 1.096736 1.762459 1.762725 0.000000 6 C 1.510902 2.557662 3.504732 2.777226 2.859841 7 H 2.168685 3.496983 4.324219 3.763971 3.863363 8 H 2.117703 2.865353 3.867187 3.180213 2.733825 9 H 2.177463 2.769908 3.770109 2.539046 3.159027 10 C 1.510836 2.557646 2.776599 3.504687 2.860055 11 H 2.168518 3.496916 3.763662 4.324141 3.863262 12 H 2.177296 2.770413 2.538913 3.770056 3.160347 13 H 2.117345 2.864334 3.178062 3.866558 2.732946 14 O 1.686267 2.540298 2.783681 2.783067 3.515000 15 H 2.248167 2.773515 3.116014 2.616163 3.789889 16 H 2.248626 2.762956 2.605437 3.098585 3.782233 6 7 8 9 10 6 C 0.000000 7 H 1.092854 0.000000 8 H 1.096301 1.769740 0.000000 9 H 1.095184 1.792044 1.761820 0.000000 10 C 2.550703 2.765023 2.845521 3.500477 0.000000 11 H 2.764567 2.528650 3.156655 3.764198 1.092786 12 H 3.500318 3.764026 3.849779 4.333486 1.095111 13 H 2.845850 3.158114 2.703601 3.849658 1.096272 14 O 2.473170 2.656669 3.462372 2.731369 2.473344 15 H 2.676220 2.943007 3.716614 2.523530 3.351738 16 H 3.352133 3.569737 4.258615 3.639199 2.688517 11 12 13 14 15 11 H 0.000000 12 H 1.791625 0.000000 13 H 1.770101 1.761997 0.000000 14 O 2.657202 2.730652 3.462362 0.000000 15 H 3.563822 3.644232 4.257593 0.980328 0.000000 16 H 2.961716 2.535245 3.726199 0.980346 1.584147 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005986 0.129197 0.125556 2 6 0 -0.018351 -0.674180 1.406117 3 1 0 -0.903656 -1.312623 1.489463 4 1 0 0.887840 -1.275475 1.530322 5 1 0 -0.052426 0.034464 2.242474 6 6 0 1.259619 0.909469 -0.143232 7 1 0 1.262630 1.344949 -1.145568 8 1 0 1.301754 1.731394 0.581021 9 1 0 2.160987 0.305290 0.004862 10 6 0 -1.289832 0.855228 -0.201925 11 1 0 -1.264802 1.291862 -1.203377 12 1 0 -2.170325 0.212674 -0.096443 13 1 0 -1.400522 1.672866 0.519897 14 8 0 0.047057 -1.017044 -1.110086 15 1 0 0.856288 -1.568869 -1.069145 16 1 0 -0.726919 -1.618467 -1.091917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3584802 4.2603498 4.2380880 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.3092787497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.005923 0.002373 -0.008037 Ang= 1.18 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995915262 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040915 -0.000169676 0.000008599 2 6 0.000074236 0.000024093 -0.000077067 3 1 -0.000010064 -0.000003997 0.000000313 4 1 -0.000023454 0.000000363 0.000010696 5 1 -0.000017584 0.000004706 0.000015371 6 6 0.000038077 -0.000012997 0.000008185 7 1 0.000001760 0.000005831 0.000004732 8 1 -0.000020004 0.000009092 0.000013773 9 1 0.000000056 0.000014085 -0.000005280 10 6 0.000015377 0.000072037 0.000018107 11 1 -0.000010835 -0.000016266 -0.000001195 12 1 0.000003560 -0.000002213 0.000016982 13 1 -0.000001396 0.000004825 0.000005423 14 8 0.000006452 0.000121712 -0.000034654 15 1 -0.000036105 -0.000035029 0.000040363 16 1 0.000020840 -0.000016565 -0.000024347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169676 RMS 0.000039417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092085 RMS 0.000021961 Search for a local minimum. Step number 8 out of a maximum of 85 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 4 5 6 7 8 DE= -1.14D-06 DEPred=-1.06D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 9.5978D-01 4.2380D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 5.71D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00235 0.00244 0.00302 0.01927 Eigenvalues --- 0.03426 0.05005 0.05076 0.05238 0.05741 Eigenvalues --- 0.05828 0.05996 0.06500 0.07001 0.09698 Eigenvalues --- 0.14826 0.15182 0.15654 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16027 0.16051 Eigenvalues --- 0.16337 0.16686 0.17961 0.28543 0.28700 Eigenvalues --- 0.29768 0.34782 0.34808 0.34812 0.34813 Eigenvalues --- 0.34814 0.34823 0.34850 0.34941 0.35170 Eigenvalues --- 0.39879 0.49329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.61998646D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72187 -0.75418 0.03624 -0.00829 0.00437 Iteration 1 RMS(Cart)= 0.00229441 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85680 -0.00005 -0.00011 -0.00011 -0.00022 2.85658 R2 2.85519 -0.00002 -0.00006 -0.00007 -0.00014 2.85505 R3 2.85507 -0.00006 -0.00005 -0.00028 -0.00032 2.85474 R4 3.18658 0.00006 0.00077 0.00095 0.00172 3.18830 R5 2.06864 -0.00001 0.00000 -0.00006 -0.00006 2.06858 R6 2.06851 0.00001 0.00003 0.00003 0.00006 2.06857 R7 2.07253 0.00001 0.00000 0.00006 0.00005 2.07259 R8 2.06519 0.00000 0.00008 -0.00004 0.00003 2.06523 R9 2.07171 0.00000 0.00000 0.00003 0.00003 2.07173 R10 2.06960 0.00001 -0.00003 0.00003 0.00000 2.06960 R11 2.06507 0.00000 0.00004 -0.00003 0.00001 2.06508 R12 2.06946 0.00001 0.00005 -0.00001 0.00004 2.06950 R13 2.07165 0.00000 -0.00006 0.00001 -0.00005 2.07160 R14 1.85255 -0.00001 0.00002 -0.00005 -0.00004 1.85251 R15 1.85259 0.00002 0.00005 0.00001 0.00006 1.85265 A1 2.01749 0.00001 0.00008 -0.00004 0.00004 2.01753 A2 2.01754 -0.00002 -0.00011 0.00002 -0.00009 2.01745 A3 1.83354 -0.00001 -0.00017 -0.00040 -0.00057 1.83297 A4 2.00984 0.00003 -0.00002 0.00050 0.00048 2.01032 A5 1.76638 -0.00003 -0.00010 -0.00062 -0.00072 1.76565 A6 1.76660 0.00003 0.00033 0.00035 0.00068 1.76728 A7 1.96172 0.00001 0.00005 0.00012 0.00017 1.96190 A8 1.96196 0.00000 -0.00001 -0.00004 -0.00005 1.96192 A9 1.87847 0.00001 -0.00021 0.00009 -0.00012 1.87836 A10 1.91825 0.00000 0.00028 0.00001 0.00029 1.91855 A11 1.86885 0.00000 0.00004 0.00007 0.00010 1.86895 A12 1.86934 -0.00002 -0.00018 -0.00027 -0.00044 1.86890 A13 1.95116 -0.00001 -0.00024 -0.00002 -0.00026 1.95090 A14 1.87743 0.00003 0.00008 0.00033 0.00041 1.87784 A15 1.96108 -0.00001 -0.00001 -0.00013 -0.00014 1.96094 A16 1.88290 0.00000 -0.00027 0.00031 0.00004 1.88294 A17 1.91940 0.00000 -0.00004 -0.00023 -0.00027 1.91913 A18 1.86778 -0.00001 0.00050 -0.00023 0.00027 1.86805 A19 1.95108 0.00002 0.00002 0.00028 0.00029 1.95137 A20 1.96101 -0.00001 0.00002 0.00001 0.00003 1.96104 A21 1.87705 -0.00002 -0.00012 -0.00037 -0.00049 1.87656 A22 1.91891 0.00001 -0.00009 0.00020 0.00011 1.91902 A23 1.88358 0.00000 -0.00001 0.00004 0.00003 1.88361 A24 1.86817 0.00000 0.00019 -0.00019 0.00000 1.86817 A25 1.95843 -0.00009 -0.00127 -0.00090 -0.00217 1.95626 A26 1.95908 0.00001 -0.00065 0.00003 -0.00062 1.95846 A27 1.88137 0.00004 0.00015 0.00001 0.00016 1.88153 D1 -3.01886 0.00002 -0.00108 -0.00003 -0.00111 -3.01997 D2 -0.84356 0.00003 -0.00067 0.00005 -0.00062 -0.84418 D3 1.21076 0.00001 -0.00102 -0.00024 -0.00126 1.20949 D4 0.84235 -0.00001 -0.00102 -0.00086 -0.00187 0.84048 D5 3.01766 0.00001 -0.00061 -0.00078 -0.00138 3.01628 D6 -1.21121 -0.00001 -0.00096 -0.00107 -0.00202 -1.21324 D7 -1.08840 -0.00003 -0.00126 -0.00104 -0.00231 -1.09071 D8 1.08691 -0.00001 -0.00085 -0.00096 -0.00182 1.08509 D9 3.14122 -0.00003 -0.00121 -0.00125 -0.00246 3.13876 D10 2.99396 -0.00002 0.00250 0.00018 0.00268 2.99664 D11 -1.22521 0.00000 0.00209 0.00075 0.00284 -1.22237 D12 0.82602 0.00000 0.00274 0.00060 0.00334 0.82937 D13 -0.86406 -0.00001 0.00240 0.00080 0.00320 -0.86086 D14 1.19995 0.00000 0.00199 0.00137 0.00336 1.20331 D15 -3.03200 0.00000 0.00264 0.00123 0.00387 -3.02813 D16 1.02419 0.00001 0.00272 0.00104 0.00377 1.02795 D17 3.08820 0.00003 0.00231 0.00161 0.00392 3.09213 D18 -1.14375 0.00003 0.00296 0.00147 0.00443 -1.13932 D19 -2.99486 0.00000 -0.00199 0.00168 -0.00031 -2.99517 D20 -0.82769 0.00002 -0.00208 0.00216 0.00008 -0.82760 D21 1.22375 0.00000 -0.00192 0.00171 -0.00021 1.22354 D22 0.86318 -0.00002 -0.00197 0.00108 -0.00089 0.86229 D23 3.03036 0.00000 -0.00206 0.00157 -0.00049 3.02986 D24 -1.20139 -0.00001 -0.00190 0.00111 -0.00079 -1.20218 D25 -1.02493 -0.00001 -0.00203 0.00143 -0.00061 -1.02554 D26 1.14224 0.00001 -0.00212 0.00191 -0.00021 1.14203 D27 -3.08950 0.00000 -0.00196 0.00145 -0.00051 -3.09001 D28 -1.07422 0.00002 0.00303 0.00474 0.00777 -1.06645 D29 1.04770 0.00001 0.00183 0.00412 0.00595 1.05366 D30 1.03097 0.00000 0.00302 0.00428 0.00729 1.03826 D31 -3.13030 0.00000 0.00181 0.00366 0.00547 -3.12483 D32 3.10363 0.00003 0.00308 0.00472 0.00780 3.11143 D33 -1.05763 0.00003 0.00187 0.00410 0.00598 -1.05165 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013404 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-7.179049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062261 -0.155585 0.077085 2 6 0 0.033062 -0.018557 1.579479 3 1 0 1.067359 -0.049757 1.936555 4 1 0 -0.461793 0.885510 1.948289 5 1 0 -0.487461 -0.875134 2.024703 6 6 0 -1.440211 0.041737 -0.510214 7 1 0 -1.414661 0.074287 -1.602301 8 1 0 -2.053112 -0.817370 -0.213241 9 1 0 -1.934429 0.938210 -0.120967 10 6 0 0.738338 -1.285165 -0.527232 11 1 0 0.744537 -1.239525 -1.619052 12 1 0 1.765481 -1.316835 -0.148698 13 1 0 0.257930 -2.225145 -0.231599 14 8 0 0.750312 1.189421 -0.537122 15 1 0 0.333643 2.031404 -0.257026 16 1 0 1.690264 1.213219 -0.259514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511638 0.000000 3 H 2.178271 1.094645 0.000000 4 H 2.178281 1.094641 1.792530 0.000000 5 H 2.119378 1.096765 1.762521 1.762489 0.000000 6 C 1.510829 2.557535 3.504705 2.777318 2.859054 7 H 2.168448 3.496891 4.324270 3.764669 3.862157 8 H 2.117956 2.864275 3.866289 3.178728 2.731848 9 H 2.177298 2.770909 3.770969 2.540326 3.160037 10 C 1.510666 2.557332 2.775741 3.504333 2.860609 11 H 2.168578 3.496793 3.763257 4.323994 3.863619 12 H 2.177182 2.770090 2.537941 3.769407 3.161411 13 H 2.116811 2.863495 3.176221 3.866017 2.732954 14 O 1.687176 2.540405 2.784809 2.781875 3.515312 15 H 2.247508 2.768653 3.111490 2.609445 3.785296 16 H 2.249059 2.765047 2.608800 3.100506 3.784357 6 7 8 9 10 6 C 0.000000 7 H 1.092871 0.000000 8 H 1.096315 1.769791 0.000000 9 H 1.095184 1.791891 1.762005 0.000000 10 C 2.550890 2.763926 2.847739 3.500305 0.000000 11 H 2.764829 2.527551 3.159329 3.763462 1.092791 12 H 3.500411 3.763175 3.851660 4.333051 1.095132 13 H 2.846061 3.156544 2.706119 3.850389 1.096245 14 O 2.473114 2.658051 3.462845 2.728393 2.474635 15 H 2.677581 2.949007 3.716724 2.521456 3.352078 16 H 3.351880 3.569426 4.258908 3.637750 2.686961 11 12 13 14 15 11 H 0.000000 12 H 1.791715 0.000000 13 H 1.770101 1.761991 0.000000 14 O 2.659019 2.731805 3.463386 0.000000 15 H 3.566921 3.643158 4.257299 0.980308 0.000000 16 H 2.959510 2.533597 3.724877 0.980379 1.584252 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011360 0.130548 0.124324 2 6 0 -0.000323 -0.660805 1.412225 3 1 0 -0.863303 -1.328617 1.499059 4 1 0 0.925866 -1.228948 1.544988 5 1 0 -0.061412 0.054095 2.241731 6 6 0 1.226810 0.952602 -0.147278 7 1 0 1.216788 1.380692 -1.152765 8 1 0 1.238928 1.780675 0.571092 9 1 0 2.148270 0.381033 0.006501 10 6 0 -1.319001 0.806628 -0.214943 11 1 0 -1.305660 1.235000 -1.220185 12 1 0 -2.176234 0.133742 -0.106823 13 1 0 -1.461813 1.626081 0.499097 14 8 0 0.089061 -1.025697 -1.100249 15 1 0 0.914973 -1.550831 -1.044506 16 1 0 -0.665649 -1.651180 -1.082166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585413 4.2599505 4.2370939 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.3007668906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.004788 0.002005 -0.017841 Ang= 2.13 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995922996 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054974 -0.000184998 -0.000032448 2 6 0.000012362 -0.000005308 -0.000015624 3 1 -0.000009363 0.000022250 0.000007070 4 1 0.000003595 0.000002760 0.000007549 5 1 0.000002314 -0.000001173 0.000014862 6 6 0.000063459 -0.000018608 -0.000076160 7 1 -0.000006833 0.000025886 0.000024339 8 1 -0.000021857 0.000030605 0.000036775 9 1 -0.000028896 -0.000003444 0.000009748 10 6 0.000050986 0.000123702 -0.000016061 11 1 -0.000005632 -0.000012495 0.000002051 12 1 -0.000004858 -0.000004394 0.000015635 13 1 0.000007874 -0.000017501 0.000004627 14 8 -0.000042606 -0.000020576 0.000056684 15 1 0.000037121 0.000015635 -0.000001896 16 1 -0.000002692 0.000047658 -0.000037151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184998 RMS 0.000041987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071807 RMS 0.000020166 Search for a local minimum. Step number 9 out of a maximum of 85 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 4 5 6 7 8 9 DE= -7.73D-06 DEPred=-7.18D-07 R= 1.08D+01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 9.5978D-01 6.2091D-02 Trust test= 1.08D+01 RLast= 2.07D-02 DXMaxT set to 5.71D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00242 0.00247 0.00292 0.01812 Eigenvalues --- 0.03683 0.05045 0.05073 0.05235 0.05762 Eigenvalues --- 0.05842 0.06261 0.06585 0.06953 0.09913 Eigenvalues --- 0.14975 0.15427 0.15753 0.15956 0.16000 Eigenvalues --- 0.16000 0.16008 0.16012 0.16019 0.16054 Eigenvalues --- 0.16375 0.17839 0.19765 0.28536 0.28950 Eigenvalues --- 0.29867 0.34788 0.34799 0.34813 0.34814 Eigenvalues --- 0.34819 0.34828 0.34851 0.35074 0.35387 Eigenvalues --- 0.39880 0.49420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.87830630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59940 -0.87216 0.14915 0.13774 -0.01413 Iteration 1 RMS(Cart)= 0.00227385 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85658 0.00002 -0.00021 0.00021 -0.00001 2.85657 R2 2.85505 0.00000 -0.00012 0.00006 -0.00005 2.85500 R3 2.85474 -0.00004 -0.00023 -0.00009 -0.00032 2.85442 R4 3.18830 0.00002 -0.00018 0.00092 0.00074 3.18904 R5 2.06858 -0.00001 -0.00002 -0.00004 -0.00006 2.06852 R6 2.06857 0.00000 0.00004 -0.00001 0.00003 2.06861 R7 2.07259 0.00000 0.00004 0.00001 0.00004 2.07263 R8 2.06523 -0.00002 -0.00002 -0.00004 -0.00006 2.06516 R9 2.07173 -0.00001 0.00001 -0.00002 -0.00001 2.07172 R10 2.06960 0.00002 0.00005 -0.00001 0.00004 2.06964 R11 2.06508 0.00000 -0.00001 0.00001 0.00000 2.06507 R12 2.06950 0.00000 0.00002 0.00000 0.00001 2.06951 R13 2.07160 0.00002 0.00002 0.00002 0.00005 2.07165 R14 1.85251 -0.00001 -0.00003 -0.00001 -0.00004 1.85247 R15 1.85265 -0.00001 0.00003 -0.00004 -0.00001 1.85264 A1 2.01753 -0.00001 -0.00006 0.00007 0.00001 2.01754 A2 2.01745 -0.00001 -0.00001 0.00004 0.00003 2.01748 A3 1.83297 0.00000 -0.00031 -0.00015 -0.00046 1.83251 A4 2.01032 0.00004 0.00041 0.00029 0.00071 2.01103 A5 1.76565 -0.00002 -0.00039 -0.00025 -0.00064 1.76501 A6 1.76728 -0.00001 0.00023 -0.00017 0.00006 1.76734 A7 1.96190 0.00001 0.00014 -0.00003 0.00011 1.96200 A8 1.96192 0.00000 -0.00002 -0.00012 -0.00014 1.96177 A9 1.87836 0.00002 0.00002 0.00024 0.00026 1.87861 A10 1.91855 -0.00002 0.00005 -0.00018 -0.00013 1.91842 A11 1.86895 -0.00001 0.00000 0.00013 0.00013 1.86908 A12 1.86890 -0.00001 -0.00021 -0.00001 -0.00022 1.86868 A13 1.95090 0.00001 -0.00005 0.00013 0.00008 1.95097 A14 1.87784 0.00002 0.00028 0.00014 0.00042 1.87826 A15 1.96094 0.00000 -0.00016 -0.00004 -0.00020 1.96074 A16 1.88294 0.00001 0.00023 0.00016 0.00039 1.88333 A17 1.91913 -0.00002 -0.00013 -0.00020 -0.00033 1.91880 A18 1.86805 -0.00003 -0.00014 -0.00020 -0.00034 1.86771 A19 1.95137 0.00002 0.00014 0.00016 0.00030 1.95167 A20 1.96104 -0.00001 -0.00007 0.00004 -0.00003 1.96101 A21 1.87656 0.00000 -0.00014 -0.00004 -0.00018 1.87638 A22 1.91902 0.00001 0.00024 -0.00004 0.00021 1.91923 A23 1.88361 -0.00001 -0.00011 -0.00001 -0.00012 1.88349 A24 1.86817 -0.00001 -0.00009 -0.00013 -0.00022 1.86796 A25 1.95626 0.00005 -0.00026 -0.00007 -0.00033 1.95593 A26 1.95846 0.00007 0.00025 0.00022 0.00047 1.95893 A27 1.88153 -0.00005 0.00009 -0.00006 0.00003 1.88156 D1 -3.01997 0.00003 -0.00035 0.00169 0.00133 -3.01864 D2 -0.84418 0.00002 -0.00019 0.00133 0.00114 -0.84304 D3 1.20949 0.00002 -0.00044 0.00139 0.00095 1.21044 D4 0.84048 -0.00001 -0.00095 0.00104 0.00009 0.84057 D5 3.01628 -0.00002 -0.00079 0.00068 -0.00011 3.01617 D6 -1.21324 -0.00002 -0.00105 0.00075 -0.00029 -1.21353 D7 -1.09071 0.00001 -0.00104 0.00132 0.00029 -1.09042 D8 1.08509 -0.00001 -0.00087 0.00096 0.00009 1.08518 D9 3.13876 -0.00001 -0.00113 0.00103 -0.00010 3.13867 D10 2.99664 -0.00002 0.00219 0.00008 0.00227 2.99891 D11 -1.22237 0.00001 0.00261 0.00044 0.00305 -1.21932 D12 0.82937 -0.00002 0.00253 0.00027 0.00279 0.83216 D13 -0.86086 0.00000 0.00262 0.00061 0.00323 -0.85763 D14 1.20331 0.00003 0.00304 0.00098 0.00402 1.20733 D15 -3.02813 0.00001 0.00295 0.00080 0.00376 -3.02438 D16 1.02795 -0.00001 0.00282 0.00038 0.00319 1.03115 D17 3.09213 0.00003 0.00324 0.00074 0.00398 3.09611 D18 -1.13932 0.00000 0.00315 0.00057 0.00372 -1.13560 D19 -2.99517 0.00000 -0.00022 -0.00039 -0.00060 -2.99578 D20 -0.82760 0.00002 0.00016 -0.00028 -0.00013 -0.82773 D21 1.22354 0.00000 -0.00008 -0.00044 -0.00052 1.22302 D22 0.86229 -0.00002 -0.00062 -0.00094 -0.00156 0.86074 D23 3.02986 0.00000 -0.00025 -0.00083 -0.00108 3.02878 D24 -1.20218 -0.00002 -0.00048 -0.00099 -0.00147 -1.20365 D25 -1.02554 0.00000 -0.00045 -0.00065 -0.00110 -1.02664 D26 1.14203 0.00001 -0.00007 -0.00055 -0.00062 1.14140 D27 -3.09001 0.00000 -0.00031 -0.00071 -0.00102 -3.09103 D28 -1.06645 0.00000 0.00373 0.00344 0.00717 -1.05928 D29 1.05366 0.00002 0.00384 0.00347 0.00731 1.06097 D30 1.03826 -0.00002 0.00337 0.00335 0.00673 1.04498 D31 -3.12483 0.00000 0.00349 0.00338 0.00687 -3.11796 D32 3.11143 0.00002 0.00376 0.00352 0.00729 3.11872 D33 -1.05165 0.00004 0.00388 0.00356 0.00743 -1.04422 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011429 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-3.636122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062680 -0.156068 0.076944 2 6 0 0.032490 -0.018917 1.579332 3 1 0 1.066749 -0.049011 1.936513 4 1 0 -0.463194 0.884790 1.947964 5 1 0 -0.487428 -0.875746 2.024835 6 6 0 -1.440471 0.041569 -0.510552 7 1 0 -1.415143 0.071731 -1.602679 8 1 0 -2.054906 -0.815597 -0.211170 9 1 0 -1.933211 0.939805 -0.123436 10 6 0 0.738909 -1.284753 -0.527313 11 1 0 0.744739 -1.239719 -1.619158 12 1 0 1.766121 -1.315335 -0.148857 13 1 0 0.259566 -2.225132 -0.231128 14 8 0 0.749222 1.190089 -0.536702 15 1 0 0.335434 2.031576 -0.250978 16 1 0 1.690801 1.211432 -0.264473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511634 0.000000 3 H 2.178318 1.094613 0.000000 4 H 2.178191 1.094659 1.792441 0.000000 5 H 2.119582 1.096788 1.762600 1.762380 0.000000 6 C 1.510801 2.557515 3.504638 2.776759 2.859711 7 H 2.168452 3.497006 4.324379 3.764882 3.862282 8 H 2.118243 2.863183 3.865867 3.175960 2.731360 9 H 2.177149 2.771740 3.771062 2.540605 3.162528 10 C 1.510496 2.557210 2.775784 3.504135 2.860882 11 H 2.168638 3.496856 3.763546 4.324004 3.863859 12 H 2.177015 2.769984 2.538004 3.769224 3.161749 13 H 2.116548 2.862990 3.175801 3.865545 2.732803 14 O 1.687567 2.540275 2.784418 2.781497 3.515458 15 H 2.247624 2.765200 3.106249 2.605431 3.782717 16 H 2.249737 2.768280 2.611991 3.105039 3.787073 6 7 8 9 10 6 C 0.000000 7 H 1.092837 0.000000 8 H 1.096309 1.770012 0.000000 9 H 1.095207 1.791677 1.761801 0.000000 10 C 2.551295 2.763403 2.850518 3.500285 0.000000 11 H 2.765114 2.526908 3.162328 3.762836 1.092790 12 H 3.500606 3.762710 3.854071 4.332592 1.095139 13 H 2.847128 3.156165 2.709975 3.851843 1.096270 14 O 2.472759 2.659231 3.462929 2.725597 2.474881 15 H 2.679803 2.955099 3.717755 2.520909 3.352192 16 H 3.351716 3.568838 4.259343 3.636914 2.684422 11 12 13 14 15 11 H 0.000000 12 H 1.791850 0.000000 13 H 1.770045 1.761876 0.000000 14 O 2.660019 2.731602 3.463649 0.000000 15 H 3.569429 3.641306 4.257430 0.980286 0.000000 16 H 2.956070 2.530531 3.722837 0.980375 1.584248 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011566 0.131181 0.124314 2 6 0 0.009772 -0.658402 1.413167 3 1 0 -0.848830 -1.331149 1.504767 4 1 0 0.939832 -1.221057 1.542345 5 1 0 -0.051437 0.057043 2.242224 6 6 0 1.221284 0.958683 -0.154685 7 1 0 1.203111 1.387275 -1.159807 8 1 0 1.235228 1.786111 0.564385 9 1 0 2.146040 0.390662 -0.007526 10 6 0 -1.324421 0.799202 -0.209991 11 1 0 -1.318089 1.226948 -1.215566 12 1 0 -2.177249 0.121473 -0.097311 13 1 0 -1.468879 1.618397 0.504052 14 8 0 0.089805 -1.026924 -1.098960 15 1 0 0.915972 -1.551478 -1.041939 16 1 0 -0.664553 -1.652822 -1.080783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582142 4.2604906 4.2365946 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2983053774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000735 -0.002360 -0.002553 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995923853 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038288 -0.000045404 0.000004561 2 6 -0.000029202 -0.000004861 0.000017509 3 1 0.000002548 0.000008662 0.000006141 4 1 0.000006112 0.000000604 0.000006621 5 1 0.000015060 -0.000001368 -0.000006459 6 6 0.000032222 -0.000015319 -0.000063204 7 1 -0.000001777 0.000014687 0.000018396 8 1 0.000003694 -0.000005776 0.000024553 9 1 -0.000020826 -0.000016569 0.000017260 10 6 0.000023897 0.000048998 -0.000019345 11 1 0.000000807 0.000002888 0.000000687 12 1 -0.000000919 -0.000004509 0.000011652 13 1 0.000007433 -0.000019812 -0.000008727 14 8 -0.000030399 -0.000030259 0.000024437 15 1 0.000042581 0.000031647 -0.000018651 16 1 -0.000012943 0.000036389 -0.000015432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063204 RMS 0.000022383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084867 RMS 0.000015859 Search for a local minimum. Step number 10 out of a maximum of 85 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 4 5 6 7 8 9 10 DE= -8.57D-07 DEPred=-3.64D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.06D-02 DXMaxT set to 5.71D-01 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00240 0.00246 0.00359 0.02015 Eigenvalues --- 0.03349 0.05062 0.05129 0.05206 0.05791 Eigenvalues --- 0.05852 0.06284 0.06419 0.07148 0.09580 Eigenvalues --- 0.15092 0.15551 0.15842 0.15937 0.16000 Eigenvalues --- 0.16006 0.16011 0.16013 0.16027 0.16344 Eigenvalues --- 0.16375 0.17658 0.19399 0.28631 0.28662 Eigenvalues --- 0.30478 0.34777 0.34795 0.34814 0.34815 Eigenvalues --- 0.34821 0.34840 0.34882 0.35087 0.35231 Eigenvalues --- 0.39900 0.49363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.67940678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08807 -0.14407 -0.28459 0.36640 -0.02581 Iteration 1 RMS(Cart)= 0.00082498 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85657 0.00002 0.00008 -0.00003 0.00005 2.85663 R2 2.85500 -0.00001 0.00004 -0.00011 -0.00007 2.85493 R3 2.85442 0.00000 0.00002 -0.00002 0.00000 2.85443 R4 3.18904 0.00003 -0.00038 0.00030 -0.00008 3.18896 R5 2.06852 0.00000 0.00000 0.00002 0.00002 2.06854 R6 2.06861 0.00000 -0.00001 0.00002 0.00000 2.06861 R7 2.07263 -0.00001 -0.00001 -0.00002 -0.00003 2.07260 R8 2.06516 -0.00002 -0.00004 -0.00001 -0.00005 2.06512 R9 2.07172 0.00000 0.00000 0.00002 0.00001 2.07174 R10 2.06964 0.00001 0.00002 0.00001 0.00002 2.06966 R11 2.06507 0.00000 -0.00002 0.00002 0.00000 2.06508 R12 2.06951 0.00000 -0.00002 0.00003 0.00001 2.06952 R13 2.07165 0.00002 0.00003 0.00003 0.00006 2.07171 R14 1.85247 0.00000 0.00000 -0.00001 -0.00001 1.85246 R15 1.85264 -0.00001 -0.00002 -0.00002 -0.00004 1.85260 A1 2.01754 -0.00001 -0.00004 0.00005 0.00001 2.01755 A2 2.01748 0.00001 0.00005 0.00001 0.00006 2.01754 A3 1.83251 0.00001 0.00006 0.00010 0.00016 1.83267 A4 2.01103 0.00000 0.00003 -0.00006 -0.00003 2.01100 A5 1.76501 0.00001 0.00005 0.00003 0.00008 1.76510 A6 1.76734 -0.00002 -0.00017 -0.00014 -0.00031 1.76703 A7 1.96200 0.00000 -0.00003 0.00004 0.00001 1.96201 A8 1.96177 0.00001 0.00000 0.00007 0.00007 1.96184 A9 1.87861 0.00000 0.00011 -0.00012 -0.00001 1.87861 A10 1.91842 -0.00001 -0.00017 0.00007 -0.00010 1.91832 A11 1.86908 0.00000 0.00000 -0.00005 -0.00005 1.86903 A12 1.86868 0.00000 0.00010 -0.00002 0.00008 1.86876 A13 1.95097 0.00001 0.00012 0.00003 0.00016 1.95113 A14 1.87826 -0.00002 -0.00004 -0.00014 -0.00018 1.87809 A15 1.96074 0.00001 0.00000 -0.00001 -0.00001 1.96073 A16 1.88333 0.00002 0.00016 0.00002 0.00017 1.88350 A17 1.91880 0.00000 0.00000 0.00005 0.00005 1.91885 A18 1.86771 -0.00001 -0.00026 0.00005 -0.00020 1.86750 A19 1.95167 0.00000 0.00000 -0.00003 -0.00003 1.95164 A20 1.96101 0.00000 -0.00001 0.00001 0.00000 1.96101 A21 1.87638 0.00002 0.00005 0.00011 0.00016 1.87654 A22 1.91923 0.00001 0.00003 0.00006 0.00009 1.91932 A23 1.88349 -0.00001 0.00001 -0.00016 -0.00014 1.88335 A24 1.86796 -0.00001 -0.00009 0.00000 -0.00009 1.86786 A25 1.95593 0.00008 0.00062 0.00026 0.00088 1.95680 A26 1.95893 0.00003 0.00034 0.00007 0.00041 1.95934 A27 1.88156 -0.00005 -0.00008 -0.00002 -0.00010 1.88146 D1 -3.01864 0.00000 0.00067 -0.00023 0.00044 -3.01820 D2 -0.84304 0.00000 0.00042 -0.00005 0.00037 -0.84267 D3 1.21044 0.00000 0.00061 -0.00011 0.00050 1.21095 D4 0.84057 0.00000 0.00060 -0.00021 0.00039 0.84096 D5 3.01617 -0.00001 0.00035 -0.00003 0.00032 3.01649 D6 -1.21353 0.00000 0.00055 -0.00009 0.00046 -1.21308 D7 -1.09042 0.00001 0.00075 -0.00011 0.00064 -1.08978 D8 1.08518 0.00001 0.00050 0.00007 0.00057 1.08575 D9 3.13867 0.00001 0.00069 0.00001 0.00070 3.13937 D10 2.99891 0.00000 -0.00126 0.00002 -0.00124 2.99767 D11 -1.21932 0.00001 -0.00102 -0.00003 -0.00105 -1.22037 D12 0.83216 -0.00001 -0.00135 -0.00006 -0.00142 0.83075 D13 -0.85763 0.00000 -0.00119 0.00003 -0.00116 -0.85879 D14 1.20733 0.00002 -0.00095 -0.00002 -0.00097 1.20636 D15 -3.02438 0.00000 -0.00128 -0.00005 -0.00134 -3.02571 D16 1.03115 -0.00002 -0.00135 -0.00014 -0.00148 1.02966 D17 3.09611 0.00000 -0.00111 -0.00019 -0.00129 3.09482 D18 -1.13560 -0.00002 -0.00144 -0.00022 -0.00166 -1.13726 D19 -2.99578 0.00000 0.00092 0.00028 0.00120 -2.99458 D20 -0.82773 0.00001 0.00096 0.00035 0.00130 -0.82643 D21 1.22302 0.00000 0.00087 0.00042 0.00129 1.22431 D22 0.86074 0.00000 0.00088 0.00026 0.00114 0.86188 D23 3.02878 0.00001 0.00092 0.00032 0.00124 3.03003 D24 -1.20365 0.00000 0.00083 0.00040 0.00123 -1.20242 D25 -1.02664 0.00000 0.00091 0.00032 0.00123 -1.02541 D26 1.14140 0.00001 0.00095 0.00039 0.00133 1.14274 D27 -3.09103 0.00001 0.00086 0.00046 0.00132 -3.08971 D28 -1.05928 0.00000 -0.00113 0.00159 0.00046 -1.05882 D29 1.06097 0.00001 -0.00054 0.00181 0.00127 1.06224 D30 1.04498 -0.00001 -0.00113 0.00170 0.00057 1.04555 D31 -3.11796 0.00001 -0.00053 0.00191 0.00138 -3.11658 D32 3.11872 -0.00001 -0.00114 0.00160 0.00046 3.11918 D33 -1.04422 0.00001 -0.00054 0.00181 0.00127 -1.04295 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002662 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-5.721058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062817 -0.156026 0.077089 2 6 0 0.032335 -0.018743 1.579493 3 1 0 1.066629 -0.048297 1.936654 4 1 0 -0.463713 0.884754 1.948156 5 1 0 -0.487075 -0.875835 2.025045 6 6 0 -1.440579 0.041462 -0.510430 7 1 0 -1.415245 0.072803 -1.602498 8 1 0 -2.054503 -0.816338 -0.211794 9 1 0 -1.933952 0.938934 -0.122319 10 6 0 0.738870 -1.284644 -0.527162 11 1 0 0.745642 -1.238929 -1.618975 12 1 0 1.765717 -1.315904 -0.147762 13 1 0 0.258975 -2.225137 -0.232115 14 8 0 0.749206 1.189847 -0.536902 15 1 0 0.336387 2.031899 -0.251453 16 1 0 1.691120 1.210867 -0.265881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511661 0.000000 3 H 2.178356 1.094624 0.000000 4 H 2.178264 1.094661 1.792390 0.000000 5 H 2.119589 1.096772 1.762563 1.762422 0.000000 6 C 1.510764 2.557514 3.504621 2.776699 2.859937 7 H 2.168510 3.496990 4.324345 3.764549 3.862705 8 H 2.118085 2.863523 3.866159 3.176432 2.732000 9 H 2.177119 2.771208 3.770607 2.539962 3.161964 10 C 1.510497 2.557283 2.776035 3.504240 2.860740 11 H 2.168621 3.496836 3.763394 4.324003 3.863977 12 H 2.177019 2.769594 2.537782 3.769102 3.160668 13 H 2.116691 2.863820 3.177184 3.866172 2.733493 14 O 1.687525 2.540418 2.784284 2.782044 3.515538 15 H 2.248180 2.765853 3.106168 2.606603 3.783576 16 H 2.249959 2.769281 2.612785 3.106705 3.787770 6 7 8 9 10 6 C 0.000000 7 H 1.092812 0.000000 8 H 1.096316 1.770108 0.000000 9 H 1.095218 1.791696 1.761681 0.000000 10 C 2.551243 2.763914 2.849860 3.500311 0.000000 11 H 2.765473 2.527913 3.162208 3.763415 1.092791 12 H 3.500616 3.763414 3.853278 4.332724 1.095142 13 H 2.846650 3.156183 2.708747 3.851277 1.096302 14 O 2.472781 2.658595 3.462840 2.726568 2.474533 15 H 2.680767 2.954927 3.718922 2.523031 3.352233 16 H 3.351843 3.568086 4.259364 3.638091 2.683771 11 12 13 14 15 11 H 0.000000 12 H 1.791912 0.000000 13 H 1.769981 1.761844 0.000000 14 O 2.658919 2.731944 3.463429 0.000000 15 H 3.568742 3.641637 4.257783 0.980281 0.000000 16 H 2.954030 2.530630 3.722674 0.980355 1.584173 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009226 0.131456 0.124262 2 6 0 0.009795 -0.656421 1.414226 3 1 0 -0.855972 -1.319155 1.511338 4 1 0 0.933958 -1.229590 1.539463 5 1 0 -0.038951 0.060900 2.242467 6 6 0 1.231752 0.943878 -0.162716 7 1 0 1.213886 1.370191 -1.168785 8 1 0 1.258665 1.772720 0.554365 9 1 0 2.150567 0.365576 -0.018328 10 6 0 -1.315871 0.814456 -0.204052 11 1 0 -1.310299 1.239529 -1.210767 12 1 0 -2.176155 0.147409 -0.084483 13 1 0 -1.446306 1.637273 0.508575 14 8 0 0.071436 -1.029374 -1.097911 15 1 0 0.891108 -1.564452 -1.045186 16 1 0 -0.690689 -1.645628 -1.075695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582850 4.2604067 4.2365562 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2976992928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000762 -0.002726 0.005953 Ang= 0.76 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995920058 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000646 -0.000007096 0.000028094 2 6 -0.000002638 0.000010216 0.000001583 3 1 -0.000001917 -0.000000645 0.000000052 4 1 -0.000001346 -0.000005876 0.000000077 5 1 0.000002564 -0.000006980 -0.000004843 6 6 -0.000011508 -0.000003035 -0.000008089 7 1 0.000001416 -0.000003926 0.000004974 8 1 0.000004243 -0.000016975 0.000001248 9 1 -0.000002226 -0.000011152 0.000004169 10 6 0.000020593 -0.000008082 -0.000001535 11 1 -0.000003059 0.000004701 -0.000003139 12 1 -0.000002356 0.000003741 -0.000000164 13 1 0.000004772 0.000002553 -0.000009043 14 8 -0.000006453 0.000024315 -0.000012627 15 1 0.000004354 0.000012379 -0.000002182 16 1 -0.000007084 0.000005860 0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028094 RMS 0.000008535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034745 RMS 0.000006539 Search for a local minimum. Step number 11 out of a maximum of 85 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 4 5 6 7 8 9 10 11 DE= 3.80D-06 DEPred=-5.72D-08 R=-6.63D+01 Trust test=-6.63D+01 RLast= 6.24D-03 DXMaxT set to 2.85D-01 ITU= -1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00241 0.00249 0.00252 0.01985 Eigenvalues --- 0.03290 0.04978 0.05108 0.05188 0.05747 Eigenvalues --- 0.05794 0.06252 0.06388 0.06993 0.10148 Eigenvalues --- 0.13322 0.15249 0.15604 0.15988 0.15998 Eigenvalues --- 0.16004 0.16013 0.16015 0.16024 0.16131 Eigenvalues --- 0.16486 0.17031 0.18101 0.28576 0.29096 Eigenvalues --- 0.29955 0.34770 0.34793 0.34809 0.34814 Eigenvalues --- 0.34829 0.34855 0.34894 0.35042 0.35238 Eigenvalues --- 0.39875 0.49512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.95337502D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59937 -0.77140 0.38445 -0.14577 -0.06665 Iteration 1 RMS(Cart)= 0.00041118 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85663 0.00000 -0.00002 -0.00003 -0.00006 2.85657 R2 2.85493 0.00000 -0.00007 0.00006 -0.00001 2.85492 R3 2.85443 0.00001 -0.00002 0.00002 0.00000 2.85443 R4 3.18896 0.00003 0.00031 0.00029 0.00060 3.18956 R5 2.06854 0.00000 0.00001 -0.00002 -0.00001 2.06852 R6 2.06861 0.00000 0.00001 -0.00002 -0.00001 2.06860 R7 2.07260 0.00000 -0.00001 0.00003 0.00002 2.07262 R8 2.06512 0.00000 0.00000 -0.00001 -0.00002 2.06510 R9 2.07174 0.00001 0.00002 0.00002 0.00003 2.07177 R10 2.06966 0.00000 0.00000 -0.00001 -0.00001 2.06965 R11 2.06508 0.00000 0.00001 0.00000 0.00001 2.06508 R12 2.06952 -0.00001 0.00001 -0.00004 -0.00002 2.06949 R13 2.07171 0.00000 0.00001 -0.00001 0.00000 2.07171 R14 1.85246 0.00000 -0.00001 0.00000 0.00000 1.85246 R15 1.85260 0.00000 0.00000 -0.00001 -0.00001 1.85259 A1 2.01755 0.00000 0.00002 -0.00002 0.00001 2.01756 A2 2.01754 0.00001 0.00001 0.00009 0.00009 2.01763 A3 1.83267 0.00000 0.00004 -0.00003 0.00001 1.83268 A4 2.01100 -0.00001 -0.00004 -0.00001 -0.00005 2.01095 A5 1.76510 0.00000 -0.00001 -0.00006 -0.00006 1.76503 A6 1.76703 0.00000 -0.00002 0.00000 -0.00002 1.76700 A7 1.96201 0.00000 0.00003 0.00004 0.00007 1.96208 A8 1.96184 0.00000 0.00005 -0.00002 0.00004 1.96188 A9 1.87861 -0.00001 -0.00009 -0.00004 -0.00013 1.87847 A10 1.91832 0.00000 0.00005 0.00000 0.00005 1.91837 A11 1.86903 0.00000 -0.00003 0.00001 -0.00002 1.86901 A12 1.86876 0.00000 -0.00002 0.00001 -0.00002 1.86875 A13 1.95113 0.00000 0.00000 -0.00003 -0.00002 1.95111 A14 1.87809 -0.00001 -0.00009 0.00003 -0.00006 1.87803 A15 1.96073 0.00000 0.00000 0.00001 0.00001 1.96074 A16 1.88350 0.00000 0.00002 -0.00001 0.00000 1.88351 A17 1.91885 0.00000 0.00003 0.00001 0.00003 1.91889 A18 1.86750 0.00000 0.00004 -0.00001 0.00003 1.86753 A19 1.95164 -0.00001 0.00000 -0.00003 -0.00003 1.95161 A20 1.96101 0.00000 0.00002 0.00006 0.00008 1.96109 A21 1.87654 0.00000 0.00001 -0.00009 -0.00008 1.87646 A22 1.91932 0.00000 0.00003 0.00008 0.00011 1.91943 A23 1.88335 0.00000 -0.00006 -0.00005 -0.00011 1.88324 A24 1.86786 0.00000 0.00000 0.00002 0.00002 1.86789 A25 1.95680 0.00003 -0.00001 0.00011 0.00010 1.95691 A26 1.95934 -0.00001 -0.00004 -0.00004 -0.00008 1.95926 A27 1.88146 -0.00001 -0.00002 -0.00007 -0.00009 1.88138 D1 -3.01820 -0.00001 -0.00030 -0.00015 -0.00045 -3.01865 D2 -0.84267 0.00000 -0.00016 -0.00014 -0.00030 -0.84297 D3 1.21095 0.00000 -0.00022 -0.00016 -0.00038 1.21056 D4 0.84096 0.00000 -0.00027 -0.00022 -0.00049 0.84047 D5 3.01649 0.00000 -0.00014 -0.00021 -0.00035 3.01615 D6 -1.21308 0.00000 -0.00019 -0.00023 -0.00043 -1.21350 D7 -1.08978 0.00000 -0.00027 -0.00024 -0.00051 -1.09029 D8 1.08575 0.00000 -0.00013 -0.00023 -0.00037 1.08538 D9 3.13937 0.00000 -0.00019 -0.00026 -0.00045 3.13892 D10 2.99767 0.00000 -0.00037 -0.00010 -0.00047 2.99719 D11 -1.22037 0.00000 -0.00040 -0.00011 -0.00052 -1.22088 D12 0.83075 0.00000 -0.00041 -0.00010 -0.00051 0.83024 D13 -0.85879 0.00000 -0.00038 0.00001 -0.00037 -0.85916 D14 1.20636 0.00000 -0.00041 0.00000 -0.00041 1.20595 D15 -3.02571 0.00000 -0.00042 0.00001 -0.00041 -3.02612 D16 1.02966 0.00000 -0.00042 -0.00003 -0.00045 1.02921 D17 3.09482 0.00000 -0.00046 -0.00004 -0.00049 3.09432 D18 -1.13726 0.00000 -0.00046 -0.00003 -0.00049 -1.13775 D19 -2.99458 0.00000 0.00060 -0.00005 0.00055 -2.99403 D20 -0.82643 0.00000 0.00065 0.00008 0.00073 -0.82570 D21 1.22431 0.00000 0.00066 0.00009 0.00075 1.22506 D22 0.86188 0.00000 0.00060 -0.00012 0.00048 0.86236 D23 3.03003 0.00000 0.00065 0.00001 0.00066 3.03069 D24 -1.20242 0.00001 0.00066 0.00002 0.00068 -1.20174 D25 -1.02541 0.00000 0.00063 -0.00005 0.00058 -1.02483 D26 1.14274 0.00000 0.00068 0.00008 0.00076 1.14350 D27 -3.08971 0.00001 0.00070 0.00009 0.00078 -3.08893 D28 -1.05882 0.00000 0.00093 0.00006 0.00098 -1.05783 D29 1.06224 0.00000 0.00086 0.00003 0.00089 1.06313 D30 1.04555 0.00000 0.00096 0.00001 0.00097 1.04652 D31 -3.11658 0.00001 0.00090 -0.00003 0.00088 -3.11571 D32 3.11918 -0.00001 0.00091 -0.00002 0.00089 3.12007 D33 -1.04295 0.00000 0.00085 -0.00006 0.00079 -1.04216 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.517986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5105 -DE/DX = 0.0 ! ! R4 R(1,14) 1.6875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0968 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0952 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0928 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9803 -DE/DX = 0.0 ! ! R15 R(14,16) 0.9804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.597 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5967 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.0045 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.2218 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.1326 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.2431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.415 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4051 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.6362 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9118 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.0874 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0723 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7915 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.6064 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3417 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9168 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9421 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.0001 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.821 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3575 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.5179 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9691 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.908 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.0207 -DE/DX = 0.0 ! ! A25 A(1,14,15) 112.1166 -DE/DX = 0.0 ! ! A26 A(1,14,16) 112.2618 -DE/DX = 0.0 ! ! A27 A(15,14,16) 107.7998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.9302 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.2816 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.382 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.1836 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.8322 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.5041 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.4397 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.2089 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8726 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.7536 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.9218 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 47.5982 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -49.2052 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.1194 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.3606 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 58.9953 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.3199 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.1601 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.5767 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.3508 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.1478 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 49.382 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.6079 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.8935 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -58.7519 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 65.474 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -177.0274 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.6657 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.8616 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) 59.9057 -DE/DX = 0.0 ! ! D31 D(6,1,14,16) -178.567 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 178.7159 -DE/DX = 0.0 ! ! D33 D(10,1,14,16) -59.7567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062817 -0.156026 0.077089 2 6 0 0.032335 -0.018743 1.579493 3 1 0 1.066629 -0.048297 1.936654 4 1 0 -0.463713 0.884754 1.948156 5 1 0 -0.487075 -0.875835 2.025045 6 6 0 -1.440579 0.041462 -0.510430 7 1 0 -1.415245 0.072803 -1.602498 8 1 0 -2.054503 -0.816338 -0.211794 9 1 0 -1.933952 0.938934 -0.122319 10 6 0 0.738870 -1.284644 -0.527162 11 1 0 0.745642 -1.238929 -1.618975 12 1 0 1.765717 -1.315904 -0.147762 13 1 0 0.258975 -2.225137 -0.232115 14 8 0 0.749206 1.189847 -0.536902 15 1 0 0.336387 2.031899 -0.251453 16 1 0 1.691120 1.210867 -0.265881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511661 0.000000 3 H 2.178356 1.094624 0.000000 4 H 2.178264 1.094661 1.792390 0.000000 5 H 2.119589 1.096772 1.762563 1.762422 0.000000 6 C 1.510764 2.557514 3.504621 2.776699 2.859937 7 H 2.168510 3.496990 4.324345 3.764549 3.862705 8 H 2.118085 2.863523 3.866159 3.176432 2.732000 9 H 2.177119 2.771208 3.770607 2.539962 3.161964 10 C 1.510497 2.557283 2.776035 3.504240 2.860740 11 H 2.168621 3.496836 3.763394 4.324003 3.863977 12 H 2.177019 2.769594 2.537782 3.769102 3.160668 13 H 2.116691 2.863820 3.177184 3.866172 2.733493 14 O 1.687525 2.540418 2.784284 2.782044 3.515538 15 H 2.248180 2.765853 3.106168 2.606603 3.783576 16 H 2.249959 2.769281 2.612785 3.106705 3.787770 6 7 8 9 10 6 C 0.000000 7 H 1.092812 0.000000 8 H 1.096316 1.770108 0.000000 9 H 1.095218 1.791696 1.761681 0.000000 10 C 2.551243 2.763914 2.849860 3.500311 0.000000 11 H 2.765473 2.527913 3.162208 3.763415 1.092791 12 H 3.500616 3.763414 3.853278 4.332724 1.095142 13 H 2.846650 3.156183 2.708747 3.851277 1.096302 14 O 2.472781 2.658595 3.462840 2.726568 2.474533 15 H 2.680767 2.954927 3.718922 2.523031 3.352233 16 H 3.351843 3.568086 4.259364 3.638091 2.683771 11 12 13 14 15 11 H 0.000000 12 H 1.791912 0.000000 13 H 1.769981 1.761844 0.000000 14 O 2.658919 2.731944 3.463429 0.000000 15 H 3.568742 3.641637 4.257783 0.980281 0.000000 16 H 2.954030 2.530630 3.722674 0.980355 1.584173 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009226 0.131456 0.124262 2 6 0 0.009795 -0.656421 1.414226 3 1 0 -0.855972 -1.319155 1.511338 4 1 0 0.933958 -1.229590 1.539463 5 1 0 -0.038951 0.060900 2.242467 6 6 0 1.231752 0.943878 -0.162716 7 1 0 1.213886 1.370191 -1.168785 8 1 0 1.258665 1.772720 0.554365 9 1 0 2.150567 0.365576 -0.018328 10 6 0 -1.315871 0.814456 -0.204052 11 1 0 -1.310299 1.239529 -1.210767 12 1 0 -2.176155 0.147409 -0.084483 13 1 0 -1.446306 1.637273 0.508575 14 8 0 0.071436 -1.029374 -1.097911 15 1 0 0.891108 -1.564452 -1.045186 16 1 0 -0.690689 -1.645628 -1.075695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582850 4.2604067 4.2365562 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.46593 -10.48140 -10.37075 -10.36537 -10.36535 Alpha occ. eigenvalues -- -1.31948 -1.01816 -0.89115 -0.88966 -0.81955 Alpha occ. eigenvalues -- -0.78194 -0.69551 -0.65781 -0.63405 -0.61660 Alpha occ. eigenvalues -- -0.57963 -0.57157 -0.56734 -0.55775 -0.54472 Alpha occ. eigenvalues -- -0.54056 Alpha virt. eigenvalues -- -0.19739 -0.15532 -0.10192 -0.06313 -0.02672 Alpha virt. eigenvalues -- -0.02169 -0.01455 -0.00888 -0.00329 0.01606 Alpha virt. eigenvalues -- 0.02272 0.02519 0.05123 0.07134 0.07404 Alpha virt. eigenvalues -- 0.31433 0.31532 0.33456 0.34416 0.35166 Alpha virt. eigenvalues -- 0.38103 0.49238 0.51213 0.51513 0.52573 Alpha virt. eigenvalues -- 0.52866 0.57900 0.65399 0.67740 0.69600 Alpha virt. eigenvalues -- 0.70702 0.71441 0.71712 0.71844 0.75091 Alpha virt. eigenvalues -- 0.75924 0.77108 0.78591 0.81202 0.81362 Alpha virt. eigenvalues -- 0.89452 0.91978 1.15069 1.18364 1.18735 Alpha virt. eigenvalues -- 1.26176 1.33779 1.38865 1.46734 1.48415 Alpha virt. eigenvalues -- 1.52318 1.56576 1.70850 1.71464 1.86161 Alpha virt. eigenvalues -- 1.86287 1.88905 1.92081 1.92403 1.98487 Alpha virt. eigenvalues -- 2.03799 2.05800 2.06746 2.06776 2.07865 Alpha virt. eigenvalues -- 2.23855 2.32104 2.37253 2.50148 2.50822 Alpha virt. eigenvalues -- 2.57947 3.46827 3.98001 4.10840 4.12022 Alpha virt. eigenvalues -- 4.38712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843550 0.379441 -0.025903 -0.025931 -0.024490 0.377193 2 C 0.379441 5.170852 0.367158 0.367118 0.365215 -0.067815 3 H -0.025903 0.367158 0.506886 -0.026575 -0.018949 0.004622 4 H -0.025931 0.367118 -0.026575 0.507155 -0.018953 -0.005051 5 H -0.024490 0.365215 -0.018949 -0.018953 0.464638 -0.001440 6 C 0.377193 -0.067815 0.004622 -0.005051 -0.001440 5.156502 7 H -0.024033 0.004434 -0.000142 -0.000053 -0.000039 0.369339 8 H -0.026435 -0.001258 -0.000017 0.000020 0.000857 0.371220 9 H -0.026368 -0.005502 -0.000048 0.003644 0.000113 0.366938 10 C 0.377222 -0.067792 -0.005068 0.004625 -0.001431 -0.061979 11 H -0.023996 0.004432 -0.000053 -0.000142 -0.000040 -0.004861 12 H -0.026404 -0.005507 0.003666 -0.000047 0.000112 0.004587 13 H -0.026514 -0.001254 0.000019 -0.000018 0.000852 -0.002529 14 O 0.064755 -0.036842 -0.001741 -0.001765 0.002578 -0.037052 15 H -0.003599 0.001159 -0.000187 0.002555 -0.000104 -0.000367 16 H -0.003582 0.001153 0.002513 -0.000184 -0.000103 0.003331 7 8 9 10 11 12 1 C -0.024033 -0.026435 -0.026368 0.377222 -0.023996 -0.026404 2 C 0.004434 -0.001258 -0.005502 -0.067792 0.004432 -0.005507 3 H -0.000142 -0.000017 -0.000048 -0.005068 -0.000053 0.003666 4 H -0.000053 0.000020 0.003644 0.004625 -0.000142 -0.000047 5 H -0.000039 0.000857 0.000113 -0.001431 -0.000040 0.000112 6 C 0.369339 0.371220 0.366938 -0.061979 -0.004861 0.004587 7 H 0.479679 -0.017964 -0.025213 -0.004870 0.003450 -0.000047 8 H -0.017964 0.464940 -0.019898 -0.002513 0.000073 -0.000009 9 H -0.025213 -0.019898 0.511537 0.004588 -0.000048 -0.000148 10 C -0.004870 -0.002513 0.004588 5.156183 0.369311 0.367034 11 H 0.003450 0.000073 -0.000048 0.369311 0.479678 -0.025186 12 H -0.000047 -0.000009 -0.000148 0.367034 -0.025186 0.511210 13 H 0.000073 0.001256 -0.000007 0.371216 -0.017952 -0.019904 14 O -0.001072 0.002289 -0.001996 -0.036800 -0.001090 -0.001958 15 H -0.000166 -0.000174 0.003035 0.003325 -0.000009 -0.000066 16 H -0.000010 -0.000106 -0.000065 -0.000369 -0.000162 0.002981 13 14 15 16 1 C -0.026514 0.064755 -0.003599 -0.003582 2 C -0.001254 -0.036842 0.001159 0.001153 3 H 0.000019 -0.001741 -0.000187 0.002513 4 H -0.000018 -0.001765 0.002555 -0.000184 5 H 0.000852 0.002578 -0.000104 -0.000103 6 C -0.002529 -0.037052 -0.000367 0.003331 7 H 0.000073 -0.001072 -0.000166 -0.000010 8 H 0.001256 0.002289 -0.000174 -0.000106 9 H -0.000007 -0.001996 0.003035 -0.000065 10 C 0.371216 -0.036800 0.003325 -0.000369 11 H -0.017952 -0.001090 -0.000009 -0.000162 12 H -0.019904 -0.001958 -0.000066 0.002981 13 H 0.465036 0.002289 -0.000106 -0.000173 14 O 0.002289 8.196574 0.241250 0.241285 15 H -0.000106 0.241250 0.279206 -0.010471 16 H -0.000173 0.241285 -0.010471 0.279143 Mulliken charges: 1 1 C 0.195094 2 C -0.474993 3 H 0.193817 4 H 0.193601 5 H 0.231184 6 C -0.472641 7 H 0.216633 8 H 0.227718 9 H 0.189439 10 C -0.472681 11 H 0.216593 12 H 0.189685 13 H 0.227716 14 O -0.630703 15 H 0.484719 16 H 0.484818 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195094 2 C 0.143609 6 C 0.161150 10 C 0.161314 14 O 0.338834 Electronic spatial extent (au): = 462.1384 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1510 Y= -2.7354 Z= -0.7539 Tot= 2.8414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0492 YY= -20.1544 ZZ= -26.8218 XY= -0.3152 XZ= -0.1583 YZ= 3.8311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0407 YY= 3.8541 ZZ= -2.8133 XY= -0.3152 XZ= -0.1583 YZ= 3.8311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9832 YYY= -17.0157 ZZZ= -2.0592 XYY= 0.5233 XXY= -4.9548 XXZ= -4.5608 XZZ= 0.1060 YZZ= -4.7686 YYZ= -9.2238 XYZ= 0.2315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.6934 YYYY= -152.6512 ZZZZ= -176.6290 XXXY= -2.0770 XXXZ= -1.0000 YYYX= -0.4216 YYYZ= 25.1563 ZZZX= -0.4933 ZZZY= 9.3330 XXYY= -51.1711 XXZZ= -61.1259 YYZZ= -47.7082 XXYZ= 6.1376 YYXZ= -0.6748 ZZXY= -0.5883 N-N= 2.052976992928D+02 E-N=-9.450010174046D+02 KE= 2.317059769835D+02 B after Tr= -0.011623 0.045610 -0.011981 Rot= 0.999984 -0.001472 0.001679 -0.005288 Ang= -0.66 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 O,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,2,D13,0 Variables: B1=1.51166138 B2=1.09462359 B3=1.09466129 B4=1.09677245 B5=1.51076448 B6=1.09281196 B7=1.09631563 B8=1.09521807 B9=1.51049707 B10=1.09279082 B11=1.09514248 B12=1.09630215 B13=1.68752459 B14=0.98028128 B15=0.9803553 A1=112.41498727 A2=112.40513436 A3=107.63624497 A4=115.59702017 A5=111.79151241 A6=107.60635181 A7=112.34168284 A8=115.59665491 A9=111.8209896 A10=112.35753345 A11=107.51787201 A12=105.00451136 A13=112.11659284 A14=112.26176587 D1=124.64865786 D2=-117.68771407 D3=-172.93024483 D4=171.75363482 D5=-69.92181223 D6=47.59820735 D7=48.18357578 D8=-171.57667993 D9=-47.35079544 D10=70.14782219 D11=-62.43971386 D12=-60.66572466 D13=60.8616456 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H11O1(1+)\BESSELMAN\23-May -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H11O(+1) prot onated tertbutanol\\1,1\C,-0.0627952049,-0.1558124578,0.0771502574\C,0 .0323564721,-0.0185299059,1.5795549303\H,1.0666502674,-0.0480836547,1. 9367155655\H,-0.4636915102,0.8849672552,1.9482182171\H,-0.4870532078,- 0.8756218265,2.0251071954\C,-1.4405579182,0.0416756283,-0.5103679759\H ,-1.4152231665,0.0730161409,-1.6024366085\H,-2.0544820022,-0.816125147 7,-0.2117327225\H,-1.933930529,0.9391475106,-0.1222567791\C,0.73889169 89,-1.2844312592,-0.5271006013\H,0.7456637481,-1.2387155105,-1.6189137 649\H,1.7657388209,-1.3156905561,-0.1476998835\H,0.2589966895,-2.22492 39136,-0.2320535844\O,0.7492270168,1.1900606471,-0.5368405816\H,0.3364 079872,2.032111887,-0.2513908501\H,1.6911411791,1.2110804108,-0.265819 543\\Version=EM64L-G09RevD.01\State=1-A\HF=-233.9959201\RMSD=3.198e-09 \RMSF=8.535e-06\Dipole=0.5739056,0.9407094,0.1881381\Quadrupole=0.5538 682,2.8338834,-3.3877517,2.2043545,0.0226458,0.0822614\PG=C01 [X(C4H11 O1)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 53.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:37:18 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-13362/379203/Gau-11967.chk" --------------------------------- C4H11O(+1) protonated tertbutanol --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0628166045,-0.1560256357,0.0770885228 C,0,0.0323350724,-0.0187430838,1.5794931957 H,0,1.0666288678,-0.0482968325,1.9366538309 H,0,-0.4637129098,0.8847540773,1.9481564825 H,0,-0.4870746074,-0.8758350043,2.0250454608 C,0,-1.4405793178,0.0414624504,-0.5104297105 H,0,-1.4152445661,0.0728029631,-1.6024983431 H,0,-2.0545034018,-0.8163383256,-0.2117944571 H,0,-1.9339519286,0.9389343328,-0.1223185137 C,0,0.7388702993,-1.284644437,-0.5271623359 H,0,0.7456423485,-1.2389286883,-1.6189754995 H,0,1.7657174213,-1.3159037339,-0.1477616181 H,0,0.2589752898,-2.2251370914,-0.232115319 O,0,0.7492056172,1.1898474692,-0.5369023162 H,0,0.3363865876,2.0318987091,-0.2514525847 H,0,1.6911197795,1.210867233,-0.2658812776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5108 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5105 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.6875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(14,15) 0.9803 calculate D2E/DX2 analytically ! ! R15 R(14,16) 0.9804 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.597 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.5967 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 105.0045 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 115.2218 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 101.1326 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 101.2431 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.415 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.4051 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 107.6362 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.9118 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.0874 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.0723 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.7915 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 107.6064 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 112.3417 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.9168 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9421 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.0001 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.821 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 112.3575 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 107.5179 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.9691 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 107.908 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.0207 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 112.1166 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 112.2618 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 107.7998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -172.9302 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -48.2816 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 69.382 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 48.1836 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 172.8322 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -69.5041 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -62.4397 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 62.2089 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 179.8726 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 171.7536 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -69.9218 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 47.5982 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -49.2052 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 69.1194 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -173.3606 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 58.9953 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 177.3199 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -65.1601 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -171.5767 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -47.3508 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 70.1478 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 49.382 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 173.6079 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -68.8935 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -58.7519 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 65.474 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -177.0274 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.6657 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 60.8616 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) 59.9057 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,16) -178.567 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 178.7159 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,16) -59.7567 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 -0.062817 -0.156026 0.077089 2 6 0 0.032335 -0.018743 1.579493 3 1 0 1.066629 -0.048297 1.936654 4 1 0 -0.463713 0.884754 1.948156 5 1 0 -0.487075 -0.875835 2.025045 6 6 0 -1.440579 0.041462 -0.510430 7 1 0 -1.415245 0.072803 -1.602498 8 1 0 -2.054503 -0.816338 -0.211794 9 1 0 -1.933952 0.938934 -0.122319 10 6 0 0.738870 -1.284644 -0.527162 11 1 0 0.745642 -1.238929 -1.618975 12 1 0 1.765717 -1.315904 -0.147762 13 1 0 0.258975 -2.225137 -0.232115 14 8 0 0.749206 1.189847 -0.536902 15 1 0 0.336387 2.031899 -0.251453 16 1 0 1.691120 1.210867 -0.265881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511661 0.000000 3 H 2.178356 1.094624 0.000000 4 H 2.178264 1.094661 1.792390 0.000000 5 H 2.119589 1.096772 1.762563 1.762422 0.000000 6 C 1.510764 2.557514 3.504621 2.776699 2.859937 7 H 2.168510 3.496990 4.324345 3.764549 3.862705 8 H 2.118085 2.863523 3.866159 3.176432 2.732000 9 H 2.177119 2.771208 3.770607 2.539962 3.161964 10 C 1.510497 2.557283 2.776035 3.504240 2.860740 11 H 2.168621 3.496836 3.763394 4.324003 3.863977 12 H 2.177019 2.769594 2.537782 3.769102 3.160668 13 H 2.116691 2.863820 3.177184 3.866172 2.733493 14 O 1.687525 2.540418 2.784284 2.782044 3.515538 15 H 2.248180 2.765853 3.106168 2.606603 3.783576 16 H 2.249959 2.769281 2.612785 3.106705 3.787770 6 7 8 9 10 6 C 0.000000 7 H 1.092812 0.000000 8 H 1.096316 1.770108 0.000000 9 H 1.095218 1.791696 1.761681 0.000000 10 C 2.551243 2.763914 2.849860 3.500311 0.000000 11 H 2.765473 2.527913 3.162208 3.763415 1.092791 12 H 3.500616 3.763414 3.853278 4.332724 1.095142 13 H 2.846650 3.156183 2.708747 3.851277 1.096302 14 O 2.472781 2.658595 3.462840 2.726568 2.474533 15 H 2.680767 2.954927 3.718922 2.523031 3.352233 16 H 3.351843 3.568086 4.259364 3.638091 2.683771 11 12 13 14 15 11 H 0.000000 12 H 1.791912 0.000000 13 H 1.769981 1.761844 0.000000 14 O 2.658919 2.731944 3.463429 0.000000 15 H 3.568742 3.641637 4.257783 0.980281 0.000000 16 H 2.954030 2.530630 3.722674 0.980355 1.584173 16 16 H 0.000000 Stoichiometry C4H11O(1+) Framework group C1[X(C4H11O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009226 0.131456 0.124262 2 6 0 0.009795 -0.656421 1.414226 3 1 0 -0.855972 -1.319155 1.511338 4 1 0 0.933958 -1.229590 1.539463 5 1 0 -0.038951 0.060900 2.242467 6 6 0 1.231752 0.943878 -0.162716 7 1 0 1.213886 1.370191 -1.168785 8 1 0 1.258665 1.772720 0.554365 9 1 0 2.150567 0.365576 -0.018328 10 6 0 -1.315871 0.814456 -0.204052 11 1 0 -1.310299 1.239529 -1.210767 12 1 0 -2.176155 0.147409 -0.084483 13 1 0 -1.446306 1.637273 0.508575 14 8 0 0.071436 -1.029374 -1.097911 15 1 0 0.891108 -1.564452 -1.045186 16 1 0 -0.690689 -1.645628 -1.075695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582850 4.2604067 4.2365562 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2976992928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379203/Gau-11967.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12265409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.995920058 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12220410. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.13D-15 1.96D-09 XBig12= 2.82D+01 2.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.13D-15 1.96D-09 XBig12= 9.82D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 3.13D-15 1.96D-09 XBig12= 4.48D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 3.13D-15 1.96D-09 XBig12= 4.39D-06 3.92D-04. 48 vectors produced by pass 4 Test12= 3.13D-15 1.96D-09 XBig12= 3.01D-09 8.00D-06. 11 vectors produced by pass 5 Test12= 3.13D-15 1.96D-09 XBig12= 1.35D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 3.13D-15 1.96D-09 XBig12= 5.96D-16 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 51 vectors. Isotropic polarizability for W= 0.000000 46.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.46593 -10.48140 -10.37075 -10.36537 -10.36535 Alpha occ. eigenvalues -- -1.31948 -1.01816 -0.89115 -0.88966 -0.81955 Alpha occ. eigenvalues -- -0.78194 -0.69551 -0.65781 -0.63405 -0.61660 Alpha occ. eigenvalues -- -0.57963 -0.57157 -0.56734 -0.55775 -0.54472 Alpha occ. eigenvalues -- -0.54056 Alpha virt. eigenvalues -- -0.19739 -0.15532 -0.10192 -0.06313 -0.02672 Alpha virt. eigenvalues -- -0.02169 -0.01455 -0.00888 -0.00329 0.01606 Alpha virt. eigenvalues -- 0.02272 0.02519 0.05123 0.07134 0.07404 Alpha virt. eigenvalues -- 0.31433 0.31532 0.33456 0.34416 0.35166 Alpha virt. eigenvalues -- 0.38103 0.49238 0.51213 0.51513 0.52573 Alpha virt. eigenvalues -- 0.52866 0.57900 0.65399 0.67740 0.69600 Alpha virt. eigenvalues -- 0.70702 0.71441 0.71712 0.71844 0.75091 Alpha virt. eigenvalues -- 0.75924 0.77108 0.78591 0.81202 0.81362 Alpha virt. eigenvalues -- 0.89452 0.91978 1.15069 1.18364 1.18735 Alpha virt. eigenvalues -- 1.26176 1.33779 1.38865 1.46734 1.48415 Alpha virt. eigenvalues -- 1.52318 1.56576 1.70850 1.71464 1.86161 Alpha virt. eigenvalues -- 1.86287 1.88905 1.92081 1.92403 1.98487 Alpha virt. eigenvalues -- 2.03799 2.05800 2.06746 2.06776 2.07865 Alpha virt. eigenvalues -- 2.23855 2.32104 2.37253 2.50148 2.50822 Alpha virt. eigenvalues -- 2.57947 3.46827 3.98001 4.10840 4.12022 Alpha virt. eigenvalues -- 4.38712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843550 0.379441 -0.025903 -0.025931 -0.024490 0.377193 2 C 0.379441 5.170853 0.367158 0.367118 0.365215 -0.067815 3 H -0.025903 0.367158 0.506886 -0.026575 -0.018949 0.004622 4 H -0.025931 0.367118 -0.026575 0.507155 -0.018953 -0.005051 5 H -0.024490 0.365215 -0.018949 -0.018953 0.464638 -0.001440 6 C 0.377193 -0.067815 0.004622 -0.005051 -0.001440 5.156502 7 H -0.024033 0.004434 -0.000142 -0.000053 -0.000039 0.369339 8 H -0.026435 -0.001258 -0.000017 0.000020 0.000857 0.371220 9 H -0.026368 -0.005502 -0.000048 0.003644 0.000113 0.366938 10 C 0.377222 -0.067792 -0.005068 0.004625 -0.001431 -0.061979 11 H -0.023996 0.004432 -0.000053 -0.000142 -0.000040 -0.004861 12 H -0.026404 -0.005507 0.003666 -0.000047 0.000112 0.004587 13 H -0.026514 -0.001254 0.000019 -0.000018 0.000852 -0.002529 14 O 0.064755 -0.036842 -0.001741 -0.001765 0.002578 -0.037052 15 H -0.003599 0.001159 -0.000187 0.002555 -0.000104 -0.000367 16 H -0.003582 0.001153 0.002513 -0.000184 -0.000103 0.003331 7 8 9 10 11 12 1 C -0.024033 -0.026435 -0.026368 0.377222 -0.023996 -0.026404 2 C 0.004434 -0.001258 -0.005502 -0.067792 0.004432 -0.005507 3 H -0.000142 -0.000017 -0.000048 -0.005068 -0.000053 0.003666 4 H -0.000053 0.000020 0.003644 0.004625 -0.000142 -0.000047 5 H -0.000039 0.000857 0.000113 -0.001431 -0.000040 0.000112 6 C 0.369339 0.371220 0.366938 -0.061979 -0.004861 0.004587 7 H 0.479679 -0.017964 -0.025213 -0.004870 0.003450 -0.000047 8 H -0.017964 0.464940 -0.019898 -0.002513 0.000073 -0.000009 9 H -0.025213 -0.019898 0.511537 0.004588 -0.000048 -0.000148 10 C -0.004870 -0.002513 0.004588 5.156183 0.369311 0.367034 11 H 0.003450 0.000073 -0.000048 0.369311 0.479678 -0.025186 12 H -0.000047 -0.000009 -0.000148 0.367034 -0.025186 0.511210 13 H 0.000073 0.001256 -0.000007 0.371216 -0.017952 -0.019904 14 O -0.001072 0.002289 -0.001996 -0.036800 -0.001090 -0.001958 15 H -0.000166 -0.000174 0.003035 0.003325 -0.000009 -0.000066 16 H -0.000010 -0.000106 -0.000065 -0.000369 -0.000162 0.002981 13 14 15 16 1 C -0.026514 0.064755 -0.003599 -0.003582 2 C -0.001254 -0.036842 0.001159 0.001153 3 H 0.000019 -0.001741 -0.000187 0.002513 4 H -0.000018 -0.001765 0.002555 -0.000184 5 H 0.000852 0.002578 -0.000104 -0.000103 6 C -0.002529 -0.037052 -0.000367 0.003331 7 H 0.000073 -0.001072 -0.000166 -0.000010 8 H 0.001256 0.002289 -0.000174 -0.000106 9 H -0.000007 -0.001996 0.003035 -0.000065 10 C 0.371216 -0.036800 0.003325 -0.000369 11 H -0.017952 -0.001090 -0.000009 -0.000162 12 H -0.019904 -0.001958 -0.000066 0.002981 13 H 0.465036 0.002289 -0.000106 -0.000173 14 O 0.002289 8.196574 0.241250 0.241285 15 H -0.000106 0.241250 0.279206 -0.010471 16 H -0.000173 0.241285 -0.010471 0.279143 Mulliken charges: 1 1 C 0.195094 2 C -0.474993 3 H 0.193817 4 H 0.193602 5 H 0.231184 6 C -0.472641 7 H 0.216633 8 H 0.227718 9 H 0.189439 10 C -0.472681 11 H 0.216593 12 H 0.189685 13 H 0.227716 14 O -0.630703 15 H 0.484719 16 H 0.484818 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195094 2 C 0.143609 6 C 0.161149 10 C 0.161314 14 O 0.338834 APT charges: 1 1 C 0.816389 2 C -0.095268 3 H 0.026210 4 H 0.026075 5 H 0.074589 6 C -0.092867 7 H 0.046147 8 H 0.074419 9 H 0.024935 10 C -0.093201 11 H 0.046304 12 H 0.025173 13 H 0.074353 14 O -0.636922 15 H 0.341790 16 H 0.341874 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.816389 2 C 0.031607 6 C 0.052634 10 C 0.052629 14 O 0.046742 Electronic spatial extent (au): = 462.1384 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1510 Y= -2.7354 Z= -0.7539 Tot= 2.8414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0492 YY= -20.1544 ZZ= -26.8218 XY= -0.3152 XZ= -0.1583 YZ= 3.8311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0407 YY= 3.8541 ZZ= -2.8133 XY= -0.3152 XZ= -0.1583 YZ= 3.8311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9832 YYY= -17.0157 ZZZ= -2.0592 XYY= 0.5233 XXY= -4.9548 XXZ= -4.5608 XZZ= 0.1060 YZZ= -4.7686 YYZ= -9.2238 XYZ= 0.2315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.6934 YYYY= -152.6512 ZZZZ= -176.6290 XXXY= -2.0770 XXXZ= -1.0000 YYYX= -0.4216 YYYZ= 25.1563 ZZZX= -0.4933 ZZZY= 9.3330 XXYY= -51.1711 XXZZ= -61.1259 YYZZ= -47.7082 XXYZ= 6.1376 YYXZ= -0.6748 ZZXY= -0.5883 N-N= 2.052976992928D+02 E-N=-9.450010171364D+02 KE= 2.317059769471D+02 Exact polarizability: 47.477 0.004 47.108 0.012 0.670 44.825 Approx polarizability: 62.038 -0.131 63.249 -0.162 3.738 60.828 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.9287 -15.1811 -9.7416 -0.0012 -0.0011 -0.0011 Low frequencies --- 164.3028 206.8744 259.2225 Diagonal vibrational polarizability: 62.4715618 10.8101158 26.7445615 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 -- 164.2902 206.8726 259.2157 Red. masses -- 1.0324 1.0123 1.0475 Frc consts -- 0.0164 0.0255 0.0415 IR Inten -- 56.5129 6.7975 0.6469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 3 1 0.06 -0.06 -0.03 0.13 -0.20 -0.14 -0.12 0.14 0.09 4 1 0.05 0.07 0.03 0.10 0.21 0.14 -0.09 -0.23 -0.16 5 1 -0.06 0.00 0.00 -0.32 -0.02 0.00 0.28 -0.05 0.02 6 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.03 7 1 -0.06 0.11 0.05 -0.12 0.24 0.11 0.09 -0.17 -0.06 8 1 0.05 -0.06 0.09 0.17 -0.20 0.22 -0.18 0.17 -0.14 9 1 -0.01 -0.01 -0.12 -0.01 -0.10 -0.28 0.00 0.11 0.27 10 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.05 -0.12 -0.05 -0.10 -0.28 -0.13 -0.12 -0.36 -0.16 12 1 -0.01 0.01 0.12 -0.04 0.12 0.31 -0.05 0.14 0.39 13 1 0.04 0.06 -0.09 0.19 0.24 -0.23 0.22 0.30 -0.30 14 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 15 1 -0.29 -0.44 0.40 0.10 0.15 -0.13 0.01 0.01 -0.02 16 1 -0.32 0.41 -0.41 0.11 -0.14 0.14 0.02 -0.01 -0.01 4 5 6 A A A Frequencies -- 264.8246 306.5521 309.0251 Red. masses -- 1.0423 2.4682 2.4727 Frc consts -- 0.0431 0.1367 0.1391 IR Inten -- 1.0914 2.6189 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.03 0.02 0.00 -0.01 2 6 0.00 0.02 0.01 0.04 0.14 0.11 0.15 -0.04 -0.04 3 1 -0.20 0.31 0.21 0.07 0.13 0.26 0.25 -0.18 -0.02 4 1 -0.16 -0.29 -0.18 0.07 0.21 0.21 0.24 0.08 -0.14 5 1 0.45 0.06 0.00 0.03 0.30 -0.03 0.10 -0.10 0.01 6 6 -0.01 0.01 0.02 0.08 -0.10 0.08 0.00 0.10 0.14 7 1 -0.15 0.33 0.16 0.23 -0.14 0.06 0.09 0.20 0.18 8 1 0.19 -0.24 0.30 0.10 -0.08 0.05 -0.20 0.03 0.22 9 1 -0.02 -0.10 -0.33 0.00 -0.20 0.21 0.03 0.18 0.22 10 6 -0.01 -0.02 -0.03 -0.05 -0.15 -0.03 0.05 0.00 -0.16 11 1 0.00 -0.02 -0.03 -0.10 -0.27 -0.08 0.22 -0.03 -0.17 12 1 0.00 -0.04 -0.05 0.04 -0.26 0.04 0.04 -0.02 -0.31 13 1 -0.04 -0.02 -0.04 -0.18 -0.09 -0.13 -0.09 0.01 -0.20 14 8 0.01 0.00 0.01 -0.07 0.10 -0.15 -0.18 -0.05 0.05 15 1 0.03 0.03 0.00 -0.07 0.08 -0.38 -0.20 -0.09 -0.11 16 1 0.03 -0.03 0.03 -0.07 0.10 -0.22 -0.21 0.00 0.31 7 8 9 A A A Frequencies -- 352.9671 413.6053 416.7689 Red. masses -- 5.0269 2.2308 2.3102 Frc consts -- 0.3690 0.2248 0.2364 IR Inten -- 46.8317 0.4117 8.3992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.14 0.15 0.00 0.02 -0.01 -0.10 0.12 2 6 0.00 0.07 0.07 -0.14 -0.02 0.01 0.02 -0.07 0.17 3 1 -0.01 0.09 0.09 -0.31 0.16 -0.21 0.03 -0.08 0.23 4 1 0.00 0.10 0.09 -0.29 -0.21 0.23 0.03 -0.04 0.18 5 1 -0.01 0.11 0.05 -0.22 -0.02 0.01 0.02 -0.01 0.12 6 6 -0.06 0.10 0.08 0.07 0.14 -0.06 -0.14 -0.01 -0.08 7 1 -0.14 0.20 0.12 -0.10 0.15 -0.05 -0.42 -0.09 -0.11 8 1 -0.11 0.06 0.15 -0.02 0.15 -0.06 -0.10 0.05 -0.16 9 1 -0.02 0.17 0.02 0.18 0.29 -0.14 -0.02 0.13 -0.25 10 6 0.05 0.11 0.08 0.10 -0.13 0.04 0.12 0.03 -0.09 11 1 0.11 0.22 0.13 0.00 -0.18 0.02 0.43 -0.01 -0.10 12 1 0.00 0.17 0.02 0.20 -0.25 0.10 -0.02 0.18 -0.28 13 1 0.10 0.07 0.15 0.01 -0.13 0.02 0.09 0.09 -0.16 14 8 0.02 -0.34 -0.30 -0.08 0.00 0.00 0.00 0.09 -0.03 15 1 0.00 -0.35 -0.25 -0.13 -0.09 -0.23 0.02 0.09 -0.20 16 1 0.05 -0.36 -0.24 -0.15 0.09 0.18 0.01 0.08 -0.24 10 11 12 A A A Frequencies -- 448.5635 717.3782 780.9812 Red. masses -- 2.1512 1.2494 3.4281 Frc consts -- 0.2550 0.3788 1.2319 IR Inten -- 49.2325 254.9483 14.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.21 0.19 0.00 -0.01 -0.01 0.01 -0.10 -0.10 2 6 0.01 -0.08 0.01 0.00 -0.03 0.03 0.00 -0.15 0.21 3 1 0.01 -0.12 -0.20 -0.01 0.00 0.12 0.01 -0.15 0.31 4 1 0.01 -0.12 -0.21 0.01 0.00 0.12 0.00 -0.15 0.31 5 1 0.02 -0.36 0.25 0.00 0.05 -0.04 0.00 -0.04 0.12 6 6 0.07 -0.01 -0.06 -0.01 -0.01 0.00 0.21 0.13 -0.06 7 1 -0.02 -0.16 -0.12 -0.04 -0.03 -0.01 0.28 0.21 -0.03 8 1 0.39 0.09 -0.18 0.02 0.01 -0.02 0.08 0.08 0.00 9 1 -0.03 -0.20 -0.14 0.00 -0.01 -0.03 0.27 0.21 -0.03 10 6 -0.07 -0.01 -0.06 0.01 -0.01 0.00 -0.22 0.11 -0.07 11 1 0.04 -0.16 -0.12 0.04 -0.03 -0.01 -0.30 0.18 -0.04 12 1 0.05 -0.18 -0.14 0.00 0.00 -0.03 -0.29 0.18 -0.04 13 1 -0.39 0.06 -0.20 -0.01 0.01 -0.02 -0.09 0.07 0.00 14 8 0.00 -0.01 0.00 0.00 0.04 -0.11 0.00 -0.03 -0.02 15 1 -0.01 -0.01 0.05 -0.08 -0.03 0.68 0.02 -0.01 -0.08 16 1 0.02 -0.02 0.05 0.05 -0.02 0.69 -0.01 -0.02 -0.08 13 14 15 A A A Frequencies -- 866.3924 917.9353 925.0301 Red. masses -- 1.1346 1.5121 1.6165 Frc consts -- 0.5018 0.7507 0.8150 IR Inten -- 2.8341 0.9175 0.0960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.07 -0.07 -0.11 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.04 0.14 -0.07 0.00 0.01 3 1 -0.01 0.02 -0.04 0.04 -0.08 -0.21 0.09 -0.18 0.22 4 1 -0.01 -0.02 0.04 -0.04 -0.11 -0.18 0.08 0.17 -0.24 5 1 -0.02 0.00 0.00 0.01 -0.39 0.49 0.11 -0.02 0.03 6 6 0.04 0.00 -0.03 -0.06 -0.04 -0.06 0.05 0.12 0.02 7 1 0.07 0.13 0.03 0.23 0.17 0.03 0.14 -0.09 -0.07 8 1 -0.16 -0.07 0.06 -0.24 -0.20 0.15 0.44 0.20 -0.09 9 1 0.11 0.14 0.04 -0.11 -0.06 0.18 -0.13 -0.18 -0.05 10 6 0.04 0.01 0.03 0.06 -0.02 -0.05 0.07 -0.12 -0.02 11 1 0.09 -0.12 -0.03 -0.25 0.13 0.01 0.10 0.12 0.08 12 1 0.13 -0.12 -0.04 0.12 -0.06 0.17 -0.13 0.16 0.06 13 1 -0.17 0.05 -0.07 0.20 -0.16 0.14 0.48 -0.17 0.13 14 8 -0.07 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 15 1 0.12 0.35 0.51 -0.01 0.00 0.03 0.03 0.11 0.15 16 1 0.18 -0.34 -0.50 0.00 0.01 0.04 0.04 -0.11 -0.14 16 17 18 A A A Frequencies -- 991.6337 1055.1953 1069.1972 Red. masses -- 1.2118 1.4635 1.3864 Frc consts -- 0.7021 0.9601 0.9338 IR Inten -- 0.0143 4.9628 0.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.06 0.05 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.11 -0.02 0.09 0.00 0.00 3 1 0.13 -0.23 0.29 0.03 0.03 -0.31 -0.10 0.21 -0.29 4 1 0.11 0.24 -0.29 -0.03 0.01 -0.29 -0.09 -0.22 0.30 5 1 0.16 0.01 0.01 0.00 -0.21 0.25 -0.13 0.00 -0.01 6 6 0.04 -0.05 0.05 0.08 -0.06 0.01 -0.03 0.00 0.10 7 1 -0.36 -0.09 0.03 -0.24 0.01 0.05 -0.31 -0.26 -0.01 8 1 -0.10 0.08 -0.09 -0.21 -0.01 -0.03 0.21 0.17 -0.13 9 1 0.25 0.24 -0.18 0.34 0.32 -0.11 -0.02 -0.05 -0.15 10 6 0.04 0.05 -0.05 -0.08 -0.06 0.01 -0.02 0.00 -0.10 11 1 -0.38 0.06 -0.04 0.21 0.06 0.06 -0.35 0.23 -0.01 12 1 0.27 -0.22 0.19 -0.37 0.28 -0.11 -0.01 0.03 0.16 13 1 -0.09 -0.09 0.09 0.22 0.00 -0.01 0.21 -0.15 0.13 14 8 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 0.00 0.06 0.03 0.12 0.16 16 1 0.00 0.00 0.01 0.02 -0.01 0.05 0.05 -0.12 -0.16 19 20 21 A A A Frequencies -- 1155.7887 1309.6337 1327.3960 Red. masses -- 1.7643 2.7571 2.6448 Frc consts -- 1.3886 2.7861 2.7456 IR Inten -- 64.0199 36.8570 22.1058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.12 0.01 -0.25 0.25 0.34 0.02 0.01 2 6 0.01 -0.09 -0.06 0.00 0.07 -0.06 -0.12 -0.01 0.00 3 1 -0.08 0.07 0.25 -0.03 0.08 -0.27 0.11 -0.26 0.15 4 1 0.06 0.08 0.25 0.03 0.09 -0.27 0.09 0.27 -0.15 5 1 -0.01 0.24 -0.33 0.00 0.05 -0.05 0.34 0.02 0.01 6 6 0.02 -0.07 -0.08 -0.02 0.08 -0.09 -0.09 0.02 0.00 7 1 0.07 0.26 0.06 0.41 0.09 -0.08 -0.05 -0.17 -0.07 8 1 -0.34 -0.20 0.11 0.20 -0.15 0.17 0.03 -0.12 0.15 9 1 0.12 0.16 0.16 -0.11 -0.03 0.20 -0.27 -0.24 0.13 10 6 -0.01 -0.07 -0.08 0.01 0.08 -0.09 -0.09 -0.03 0.00 11 1 -0.10 0.25 0.05 -0.42 0.05 -0.10 -0.06 0.17 0.07 12 1 -0.14 0.15 0.16 0.11 -0.02 0.20 -0.29 0.21 -0.14 13 1 0.35 -0.17 0.12 -0.19 -0.17 0.17 0.03 0.13 -0.15 14 8 0.00 0.02 0.02 0.00 0.02 -0.02 -0.04 0.00 0.00 15 1 -0.02 0.01 0.01 -0.03 -0.04 0.07 0.04 0.13 0.15 16 1 0.02 0.01 0.01 0.03 -0.03 0.07 0.06 -0.12 -0.15 22 23 24 A A A Frequencies -- 1435.6302 1437.0165 1458.8509 Red. masses -- 1.2360 1.2620 1.1923 Frc consts -- 1.5009 1.5354 1.4950 IR Inten -- 35.9895 35.9241 15.1088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.04 -0.10 0.02 -0.01 0.02 0.00 0.03 -0.07 3 1 0.06 0.03 0.41 -0.03 0.04 -0.04 0.04 0.03 0.31 4 1 -0.08 0.00 0.38 0.00 -0.05 -0.11 -0.05 0.02 0.31 5 1 -0.02 -0.41 0.30 -0.11 0.07 -0.06 0.01 -0.33 0.25 6 6 0.05 0.06 -0.01 0.07 0.05 0.00 -0.06 -0.05 0.01 7 1 -0.18 -0.24 -0.13 -0.22 -0.21 -0.10 0.19 0.22 0.11 8 1 -0.25 -0.15 0.22 -0.35 -0.10 0.17 0.31 0.12 -0.19 9 1 -0.12 -0.21 0.00 -0.13 -0.27 -0.05 0.12 0.24 0.04 10 6 -0.03 0.03 -0.01 0.10 -0.06 0.01 0.06 -0.04 0.01 11 1 0.10 -0.13 -0.08 -0.30 0.25 0.13 -0.20 0.20 0.10 12 1 0.08 -0.10 0.02 -0.20 0.32 0.04 -0.15 0.22 0.04 13 1 0.12 -0.08 0.14 -0.43 0.10 -0.25 -0.31 0.08 -0.19 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.03 -0.01 16 1 0.02 -0.02 -0.01 0.00 0.01 0.02 -0.02 0.02 -0.01 25 26 27 A A A Frequencies -- 1486.9891 1498.2287 1502.1223 Red. masses -- 1.0406 1.0577 1.0569 Frc consts -- 1.3557 1.3988 1.4051 IR Inten -- 0.1765 1.6023 2.0755 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 -0.03 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 0.00 3 1 0.04 -0.11 -0.24 -0.36 0.43 -0.04 0.02 -0.04 -0.03 4 1 0.01 0.11 0.25 0.32 0.47 -0.02 -0.01 -0.01 0.03 5 1 0.38 0.02 0.01 0.02 -0.16 0.11 0.05 0.01 -0.01 6 6 0.02 -0.01 0.02 -0.01 0.00 0.02 -0.03 0.01 0.03 7 1 0.06 0.23 0.11 0.24 -0.09 -0.03 0.39 -0.27 -0.11 8 1 -0.25 0.22 -0.24 -0.13 0.03 -0.01 -0.12 -0.07 0.11 9 1 -0.11 -0.25 -0.17 0.04 -0.01 -0.30 0.11 0.11 -0.43 10 6 0.02 0.02 -0.02 0.01 0.00 0.02 -0.03 -0.02 -0.03 11 1 0.10 -0.23 -0.12 -0.20 -0.09 -0.02 0.37 0.31 0.11 12 1 -0.14 0.24 0.18 -0.02 -0.02 -0.26 0.10 -0.09 0.45 13 1 -0.24 -0.26 0.25 0.11 0.04 -0.01 -0.14 0.05 -0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1518.6324 1521.1378 1539.7787 Red. masses -- 1.0747 1.0746 1.0656 Frc consts -- 1.4603 1.4650 1.4886 IR Inten -- 4.3634 10.0377 16.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.06 0.00 -0.01 0.00 0.03 0.02 2 6 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 0.03 -0.01 3 1 -0.09 0.11 0.05 0.03 -0.12 -0.40 0.23 -0.27 0.05 4 1 0.07 0.06 -0.10 0.03 0.15 0.40 -0.20 -0.29 0.05 5 1 -0.11 0.00 -0.01 0.56 0.02 0.01 0.00 0.11 -0.08 6 6 -0.03 0.00 -0.01 0.01 0.01 -0.02 -0.03 0.00 0.02 7 1 -0.05 -0.28 -0.12 -0.12 -0.19 -0.10 0.35 -0.19 -0.07 8 1 0.26 -0.23 0.25 0.17 -0.19 0.22 -0.12 -0.05 0.08 9 1 0.14 0.29 0.13 0.10 0.19 0.17 0.10 0.11 -0.37 10 6 0.02 0.01 -0.01 0.02 -0.01 0.02 0.03 0.00 0.02 11 1 0.12 -0.32 -0.14 -0.10 0.08 0.05 -0.34 -0.23 -0.08 12 1 -0.20 0.31 0.16 0.05 -0.08 -0.11 -0.11 0.10 -0.38 13 1 -0.26 -0.30 0.30 0.06 0.11 -0.12 0.12 -0.04 0.08 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.05 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.00 16 1 -0.04 0.04 -0.01 -0.02 0.03 0.03 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1678.8962 3061.2341 3065.2099 Red. masses -- 1.0860 1.0361 1.0365 Frc consts -- 1.8036 5.7207 5.7377 IR Inten -- 119.1532 0.4845 0.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 3 1 0.01 -0.02 0.01 0.41 0.31 -0.03 -0.02 -0.02 0.00 4 1 -0.01 -0.02 0.01 -0.43 0.27 -0.05 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.03 -0.37 -0.42 0.00 0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 7 1 -0.02 -0.01 0.00 -0.01 0.05 -0.12 -0.01 0.13 -0.31 8 1 0.06 -0.01 0.01 0.00 0.14 0.12 0.01 0.34 0.29 9 1 0.01 0.04 0.03 0.16 -0.10 0.02 0.37 -0.25 0.06 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 11 1 0.02 -0.01 0.00 0.00 0.04 -0.11 -0.01 -0.12 0.30 12 1 -0.02 0.04 0.03 -0.13 -0.11 0.02 0.34 0.27 -0.05 13 1 -0.06 -0.01 0.01 -0.02 0.13 0.11 0.05 -0.33 -0.28 14 8 0.00 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.38 -0.58 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.44 -0.54 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3071.4838 3128.3144 3131.2239 Red. masses -- 1.0378 1.1011 1.1017 Frc consts -- 5.7686 6.3488 6.3639 IR Inten -- 5.0885 2.1907 6.0776 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 0.01 -0.02 0.00 -0.07 -0.03 0.01 0.01 0.00 3 1 -0.18 -0.14 0.02 0.30 0.21 -0.04 -0.10 -0.07 0.01 4 1 0.19 -0.12 0.02 -0.32 0.18 -0.05 -0.06 0.04 -0.01 5 1 -0.01 0.15 0.17 -0.03 0.43 0.50 0.00 -0.03 -0.04 6 6 -0.03 -0.02 0.00 -0.02 0.03 0.01 -0.03 0.05 0.03 7 1 -0.01 0.11 -0.27 0.00 0.01 -0.02 -0.01 0.04 -0.06 8 1 0.00 0.28 0.24 -0.01 -0.22 -0.20 -0.02 -0.39 -0.34 9 1 0.34 -0.22 0.05 0.23 -0.14 0.04 0.38 -0.24 0.07 10 6 0.03 -0.01 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.03 11 1 0.01 0.12 -0.29 0.00 0.01 -0.01 0.00 -0.04 0.07 12 1 -0.34 -0.27 0.05 -0.18 -0.14 0.03 0.36 0.28 -0.06 13 1 -0.04 0.30 0.26 0.03 -0.18 -0.16 -0.07 0.39 0.34 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 -- 3137.3068 3147.0558 3160.8885 Red. masses -- 1.1010 1.1059 1.1050 Frc consts -- 6.3849 6.4531 6.5047 IR Inten -- 1.2308 6.7323 0.7626 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 0.04 0.02 -0.09 0.00 0.00 -0.01 0.00 0.00 3 1 -0.18 -0.13 0.02 0.55 0.43 -0.05 0.04 0.03 0.00 4 1 0.19 -0.11 0.03 0.59 -0.37 0.07 0.04 -0.02 0.00 5 1 0.02 -0.27 -0.32 -0.02 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.04 0.02 0.00 0.01 0.01 -0.02 0.02 -0.06 7 1 0.00 0.01 -0.01 0.00 0.02 -0.05 0.01 -0.24 0.58 8 1 -0.02 -0.33 -0.29 0.00 -0.06 -0.05 0.00 0.13 0.10 9 1 0.32 -0.20 0.05 0.04 -0.03 0.01 0.25 -0.16 0.03 10 6 0.02 0.05 0.02 0.00 -0.01 -0.01 -0.02 -0.02 0.06 11 1 0.00 0.02 -0.02 0.00 -0.02 0.05 0.01 0.23 -0.56 12 1 -0.32 -0.25 0.05 0.04 0.03 -0.01 0.23 0.18 -0.02 13 1 0.06 -0.35 -0.31 -0.01 0.06 0.05 0.01 -0.12 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3165.0307 3608.4038 3711.0665 Red. masses -- 1.1040 1.0427 1.0868 Frc consts -- 6.5161 7.9993 8.8189 IR Inten -- 3.4837 132.5426 166.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.24 0.56 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.21 -0.14 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.25 0.59 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 15 1 0.00 0.00 0.00 0.60 -0.36 0.03 -0.59 0.38 -0.04 16 1 0.00 0.00 0.00 -0.57 -0.42 0.01 -0.55 -0.44 0.02 ------------------- - 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 75.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 414.094349 423.607725 425.992507 X -0.061463 0.997754 -0.026635 Y 0.615912 0.058913 0.785609 Z 0.785413 0.031881 -0.618150 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20916 0.20447 0.20332 Rotational constants (GHZ): 4.35829 4.26041 4.23656 Zero-point vibrational energy 387134.0 (Joules/Mol) 92.52724 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 236.38 297.64 372.95 381.02 441.06 (Kelvin) 444.62 507.84 595.09 599.64 645.38 1032.15 1123.66 1246.54 1320.70 1330.91 1426.74 1518.19 1538.33 1662.92 1884.27 1909.82 2065.55 2067.54 2098.96 2139.44 2155.61 2161.22 2184.97 2188.58 2215.40 2415.55 4404.43 4410.15 4419.17 4500.94 4505.13 4513.88 4527.91 4547.81 4553.77 5191.68 5339.39 Zero-point correction= 0.147452 (Hartree/Particle) Thermal correction to Energy= 0.154963 Thermal correction to Enthalpy= 0.155907 Thermal correction to Gibbs Free Energy= 0.117682 Sum of electronic and zero-point Energies= -233.848469 Sum of electronic and thermal Energies= -233.840957 Sum of electronic and thermal Enthalpies= -233.840013 Sum of electronic and thermal Free Energies= -233.878238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.241 27.533 80.452 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.864 Rotational 0.889 2.981 25.816 Vibrational 95.463 21.571 15.772 Vibration 1 0.623 1.886 2.500 Vibration 2 0.641 1.830 2.071 Vibration 3 0.668 1.747 1.667 Vibration 4 0.671 1.737 1.630 Vibration 5 0.697 1.661 1.381 Vibration 6 0.698 1.657 1.368 Vibration 7 0.729 1.569 1.153 Vibration 8 0.777 1.441 0.914 Vibration 9 0.780 1.434 0.903 Vibration 10 0.808 1.364 0.800 Q Log10(Q) Ln(Q) Total Bot 0.741587D-54 -54.129838 -124.638558 Total V=0 0.493197D+14 13.693021 31.529346 Vib (Bot) 0.296369D-66 -66.528167 -153.186765 Vib (Bot) 1 0.122890D+01 0.089515 0.206117 Vib (Bot) 2 0.961285D+00 -0.017148 -0.039484 Vib (Bot) 3 0.749594D+00 -0.125174 -0.288223 Vib (Bot) 4 0.731682D+00 -0.135678 -0.312409 Vib (Bot) 5 0.618067D+00 -0.208965 -0.481159 Vib (Bot) 6 0.612247D+00 -0.213073 -0.490619 Vib (Bot) 7 0.521701D+00 -0.282578 -0.650661 Vib (Bot) 8 0.426599D+00 -0.369980 -0.851910 Vib (Bot) 9 0.422349D+00 -0.374328 -0.861923 Vib (Bot) 10 0.382749D+00 -0.417086 -0.960377 Vib (V=0) 0.197102D+02 1.294692 2.981138 Vib (V=0) 1 0.182672D+01 0.261672 0.602522 Vib (V=0) 2 0.158354D+01 0.199630 0.459666 Vib (V=0) 3 0.140105D+01 0.146454 0.337222 Vib (V=0) 4 0.138620D+01 0.141827 0.326570 Vib (V=0) 5 0.129499D+01 0.112266 0.258502 Vib (V=0) 6 0.129047D+01 0.110749 0.255008 Vib (V=0) 7 0.122261D+01 0.087290 0.200992 Vib (V=0) 8 0.115726D+01 0.063430 0.146053 Vib (V=0) 9 0.115451D+01 0.062396 0.143673 Vib (V=0) 10 0.112968D+01 0.052955 0.121934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255711D+08 7.407750 17.056975 Rotational 0.978541D+05 4.990579 11.491233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000654 -0.000007108 0.000028069 2 6 -0.000002638 0.000010214 0.000001572 3 1 -0.000001916 -0.000000644 0.000000056 4 1 -0.000001348 -0.000005872 0.000000083 5 1 0.000002563 -0.000006981 -0.000004839 6 6 -0.000011496 -0.000003039 -0.000008082 7 1 0.000001414 -0.000003925 0.000004976 8 1 0.000004242 -0.000016973 0.000001247 9 1 -0.000002229 -0.000011149 0.000004169 10 6 0.000020580 -0.000008076 -0.000001522 11 1 -0.000003058 0.000004701 -0.000003138 12 1 -0.000002355 0.000003742 -0.000000165 13 1 0.000004775 0.000002557 -0.000009045 14 8 -0.000006460 0.000024311 -0.000012622 15 1 0.000004356 0.000012380 -0.000002182 16 1 -0.000007083 0.000005863 0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028069 RMS 0.000008531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034741 RMS 0.000006538 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 --- 0.00098 0.00200 0.00310 0.00321 0.01697 Eigenvalues --- 0.02284 0.04237 0.04252 0.04407 0.04584 Eigenvalues --- 0.04806 0.04816 0.05695 0.06166 0.08143 Eigenvalues --- 0.08939 0.10827 0.11624 0.11744 0.12764 Eigenvalues --- 0.12798 0.13373 0.14782 0.15005 0.15112 Eigenvalues --- 0.16148 0.17496 0.17739 0.29315 0.29369 Eigenvalues --- 0.33229 0.34038 0.34060 0.34269 0.34270 Eigenvalues --- 0.34451 0.34534 0.34943 0.35170 0.35269 Eigenvalues --- 0.47942 0.48501 Angle between quadratic step and forces= 71.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046053 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85663 0.00000 0.00000 -0.00008 -0.00008 2.85655 R2 2.85493 0.00000 0.00000 -0.00002 -0.00002 2.85492 R3 2.85443 0.00001 0.00000 0.00002 0.00002 2.85445 R4 3.18896 0.00003 0.00000 0.00066 0.00066 3.18962 R5 2.06854 0.00000 0.00000 -0.00002 -0.00002 2.06852 R6 2.06861 0.00000 0.00000 -0.00002 -0.00002 2.06859 R7 2.07260 0.00000 0.00000 0.00002 0.00002 2.07262 R8 2.06512 0.00000 0.00000 -0.00002 -0.00002 2.06510 R9 2.07174 0.00001 0.00000 0.00003 0.00003 2.07176 R10 2.06966 0.00000 0.00000 -0.00003 -0.00003 2.06964 R11 2.06508 0.00000 0.00000 0.00001 0.00001 2.06509 R12 2.06952 -0.00001 0.00000 -0.00003 -0.00003 2.06949 R13 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R14 1.85246 0.00000 0.00000 0.00000 0.00000 1.85246 R15 1.85260 0.00000 0.00000 -0.00001 -0.00001 1.85259 A1 2.01755 0.00000 0.00000 0.00004 0.00004 2.01759 A2 2.01754 0.00001 0.00000 0.00012 0.00012 2.01766 A3 1.83267 0.00000 0.00000 0.00001 0.00001 1.83269 A4 2.01100 -0.00001 0.00000 -0.00009 -0.00009 2.01091 A5 1.76510 0.00000 0.00000 -0.00002 -0.00002 1.76508 A6 1.76703 0.00000 0.00000 -0.00011 -0.00011 1.76692 A7 1.96201 0.00000 0.00000 0.00006 0.00006 1.96207 A8 1.96184 0.00000 0.00000 0.00003 0.00003 1.96187 A9 1.87861 -0.00001 0.00000 -0.00014 -0.00014 1.87847 A10 1.91832 0.00000 0.00000 0.00005 0.00005 1.91838 A11 1.86903 0.00000 0.00000 0.00000 0.00000 1.86902 A12 1.86876 0.00000 0.00000 0.00000 0.00000 1.86876 A13 1.95113 0.00000 0.00000 -0.00003 -0.00003 1.95110 A14 1.87809 -0.00001 0.00000 -0.00010 -0.00010 1.87799 A15 1.96073 0.00000 0.00000 0.00002 0.00002 1.96075 A16 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88349 A17 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A18 1.86750 0.00000 0.00000 0.00007 0.00007 1.86757 A19 1.95164 -0.00001 0.00000 -0.00006 -0.00006 1.95158 A20 1.96101 0.00000 0.00000 0.00008 0.00008 1.96109 A21 1.87654 0.00000 0.00000 -0.00005 -0.00005 1.87649 A22 1.91932 0.00000 0.00000 0.00011 0.00011 1.91943 A23 1.88335 0.00000 0.00000 -0.00012 -0.00012 1.88323 A24 1.86786 0.00000 0.00000 0.00004 0.00004 1.86790 A25 1.95680 0.00003 0.00000 0.00028 0.00028 1.95708 A26 1.95934 -0.00001 0.00000 -0.00013 -0.00013 1.95921 A27 1.88146 -0.00001 0.00000 -0.00008 -0.00008 1.88138 D1 -3.01820 -0.00001 0.00000 -0.00024 -0.00024 -3.01844 D2 -0.84267 0.00000 0.00000 -0.00010 -0.00010 -0.84278 D3 1.21095 0.00000 0.00000 -0.00018 -0.00018 1.21076 D4 0.84096 0.00000 0.00000 -0.00030 -0.00030 0.84066 D5 3.01649 0.00000 0.00000 -0.00016 -0.00016 3.01633 D6 -1.21308 0.00000 0.00000 -0.00024 -0.00024 -1.21331 D7 -1.08978 0.00000 0.00000 -0.00023 -0.00023 -1.09001 D8 1.08575 0.00000 0.00000 -0.00010 -0.00010 1.08565 D9 3.13937 0.00000 0.00000 -0.00017 -0.00017 3.13920 D10 2.99767 0.00000 0.00000 -0.00051 -0.00051 2.99716 D11 -1.22037 0.00000 0.00000 -0.00060 -0.00060 -1.22097 D12 0.83075 0.00000 0.00000 -0.00057 -0.00057 0.83017 D13 -0.85879 0.00000 0.00000 -0.00037 -0.00037 -0.85916 D14 1.20636 0.00000 0.00000 -0.00046 -0.00046 1.20590 D15 -3.02571 0.00000 0.00000 -0.00043 -0.00043 -3.02614 D16 1.02966 0.00000 0.00000 -0.00053 -0.00053 1.02913 D17 3.09482 0.00000 0.00000 -0.00063 -0.00063 3.09419 D18 -1.13726 0.00000 0.00000 -0.00059 -0.00059 -1.13785 D19 -2.99458 0.00000 0.00000 0.00058 0.00058 -2.99400 D20 -0.82643 0.00000 0.00000 0.00073 0.00073 -0.82569 D21 1.22431 0.00000 0.00000 0.00079 0.00079 1.22510 D22 0.86188 0.00000 0.00000 0.00047 0.00047 0.86235 D23 3.03003 0.00000 0.00000 0.00063 0.00063 3.03065 D24 -1.20242 0.00001 0.00000 0.00068 0.00068 -1.20173 D25 -1.02541 0.00000 0.00000 0.00058 0.00058 -1.02483 D26 1.14274 0.00000 0.00000 0.00074 0.00074 1.14347 D27 -3.08971 0.00001 0.00000 0.00079 0.00079 -3.08892 D28 -1.05882 0.00000 0.00000 0.00112 0.00112 -1.05769 D29 1.06224 0.00000 0.00000 0.00112 0.00112 1.06336 D30 1.04555 0.00000 0.00000 0.00116 0.00116 1.04672 D31 -3.11658 0.00001 0.00000 0.00117 0.00117 -3.11542 D32 3.11918 -0.00001 0.00000 0.00103 0.00103 3.12021 D33 -1.04295 0.00000 0.00000 0.00103 0.00103 -1.04192 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 52.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:41:47 2019.