Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/163579/Gau-31294.inp" -scrdir="/tmp/webmo-5066/163579/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31295. 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 5-Jul-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #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; ---------------- C4H10O 2-butanol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53091 B2 1.53587 B3 1.52994 B4 1.0989 B5 1.09456 B6 1.09632 B7 1.43196 B8 0.97154 B9 1.09765 B10 1.09877 B11 1.10177 B12 1.09566 B13 1.09694 B14 1.09417 A1 113.35482 A2 112.55613 A3 110.75185 A4 110.33618 A5 111.38144 A6 111.47495 A7 107.05221 A8 108.67048 A9 110.13319 A10 109.90132 A11 111.31768 A12 110.98009 A13 110.6037 D1 177.22018 D2 59.34786 D3 179.03437 D4 -60.32842 D5 -57.40602 D6 -180. D7 56.44285 D8 122.14248 D9 -121.46461 D10 176.92424 D11 -63.05245 D12 56.23394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 estimate D2E/DX2 ! ! R2 R(1,13) 1.0957 estimate D2E/DX2 ! ! R3 R(1,14) 1.0969 estimate D2E/DX2 ! ! R4 R(1,15) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.5359 estimate D2E/DX2 ! ! R6 R(2,11) 1.0988 estimate D2E/DX2 ! ! R7 R(2,12) 1.1018 estimate D2E/DX2 ! ! R8 R(3,4) 1.5299 estimate D2E/DX2 ! ! R9 R(3,8) 1.432 estimate D2E/DX2 ! ! R10 R(3,10) 1.0976 estimate D2E/DX2 ! ! R11 R(4,5) 1.0989 estimate D2E/DX2 ! ! R12 R(4,6) 1.0946 estimate D2E/DX2 ! ! R13 R(4,7) 1.0963 estimate D2E/DX2 ! ! R14 R(8,9) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.3177 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.9801 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.6037 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.7614 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.4896 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.5498 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3548 estimate D2E/DX2 ! ! A8 A(1,2,11) 110.1332 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.9013 estimate D2E/DX2 ! ! A10 A(3,2,11) 108.7924 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.3997 estimate D2E/DX2 ! ! A12 A(11,2,12) 105.9781 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.5561 estimate D2E/DX2 ! ! A14 A(2,3,8) 111.475 estimate D2E/DX2 ! ! A15 A(2,3,10) 108.6705 estimate D2E/DX2 ! ! A16 A(4,3,8) 110.921 estimate D2E/DX2 ! ! A17 A(4,3,10) 108.9592 estimate D2E/DX2 ! ! A18 A(8,3,10) 103.8429 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.7518 estimate D2E/DX2 ! ! A20 A(3,4,6) 110.3362 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.3814 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.1268 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.574 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.5571 estimate D2E/DX2 ! ! A25 A(3,8,9) 107.0522 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 176.9242 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.9333 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 55.4596 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -63.0525 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 59.09 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 175.4829 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 56.2339 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 178.3764 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -65.2307 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 177.2202 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -57.406 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 56.4429 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 54.3343 estimate D2E/DX2 ! ! D14 D(11,2,3,8) 179.7081 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -66.443 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -60.4769 estimate D2E/DX2 ! ! D17 D(12,2,3,8) 64.8969 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 178.7458 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 59.3479 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 179.0344 estimate D2E/DX2 ! ! D21 D(2,3,4,7) -60.3284 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -66.3269 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 53.3596 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 173.9968 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 179.9595 estimate D2E/DX2 ! ! D26 D(10,3,4,6) -60.354 estimate D2E/DX2 ! ! D27 D(10,3,4,7) 60.2832 estimate D2E/DX2 ! ! D28 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(4,3,8,9) -53.723 estimate D2E/DX2 ! ! D30 D(10,3,8,9) 63.1768 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 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 1.530915 3 6 0 1.410028 0.000000 2.139769 4 6 0 1.389361 0.068523 3.668031 5 1 0 0.843348 -0.787284 4.088811 6 1 0 2.409795 0.049193 4.063504 7 1 0 0.895798 0.981789 4.020537 8 8 0 2.175871 -1.122686 1.688579 9 1 0 3.049152 -1.059566 2.109623 10 1 0 1.960494 0.866573 1.751346 11 1 0 -0.548857 0.873513 1.909117 12 1 0 -0.540748 -0.883645 1.905958 13 1 0 -1.019220 -0.054767 -0.398314 14 1 0 0.464150 0.913012 -0.392753 15 1 0 0.569246 -0.851421 -0.385042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530915 0.000000 3 C 2.562575 1.535865 0.000000 4 C 3.922941 2.549958 1.529937 0.000000 5 H 4.248462 2.806044 2.177087 1.098904 0.000000 6 H 4.724574 3.496218 2.168573 1.094559 1.775976 7 H 4.234511 2.822159 2.183033 1.096321 1.771166 8 O 2.974246 2.453507 1.431961 2.440453 2.765724 9 H 3.856231 3.279468 1.952003 2.540890 2.976053 10 H 2.767978 2.154780 1.097650 2.153313 3.073597 11 H 2.170022 1.098775 2.157187 2.738334 3.073686 12 H 2.169311 1.101768 2.154303 2.781518 2.586475 13 H 1.095657 2.182597 3.513703 4.727750 4.913250 14 H 1.096942 2.179340 2.853409 4.249605 4.808244 15 H 1.094174 2.172521 2.794012 4.236305 4.482701 6 7 8 9 10 6 H 0.000000 7 H 1.778699 0.000000 8 O 2.658626 3.391966 0.000000 9 H 2.335759 3.529257 0.971536 0.000000 10 H 2.493202 2.509200 2.001869 2.241328 0.000000 11 H 3.751601 2.560634 3.384906 4.089335 2.514315 12 H 3.772386 3.164641 2.735765 3.599973 3.056694 13 H 5.628212 4.926255 3.962850 4.883751 3.787955 14 H 4.938617 4.434882 3.377276 4.103070 2.615026 15 H 4.897784 4.782930 2.637182 3.523721 3.074285 11 12 13 14 15 11 H 0.000000 12 H 1.757179 0.000000 13 H 2.531241 2.495124 0.000000 14 H 2.515223 3.085752 1.771162 0.000000 15 H 3.080376 2.545939 1.777093 1.767576 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082712 0.007590 0.099684 2 6 0 -0.767491 -0.700594 -0.235535 3 6 0 0.472522 0.036764 0.291297 4 6 0 1.770958 -0.720318 0.005644 5 1 0 1.904749 -0.870059 -1.074758 6 1 0 2.630690 -0.155880 0.380250 7 1 0 1.769570 -1.709086 0.479201 8 8 0 0.539791 1.375503 -0.212454 9 1 0 1.341860 1.779424 0.158241 10 1 0 0.368166 0.169225 1.375916 11 1 0 -0.772601 -1.720793 0.172477 12 1 0 -0.668693 -0.811075 -1.327288 13 1 0 -2.939944 -0.516605 -0.337164 14 1 0 -2.237385 0.055826 1.184594 15 1 0 -2.074400 1.034343 -0.278372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9432070 3.4062285 2.6150998 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2890889926 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.90D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11361312. 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) = -233.664740341 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13395 -10.23019 -10.17922 -10.17618 -10.16595 Alpha occ. eigenvalues -- -1.00766 -0.77897 -0.72080 -0.63167 -0.57290 Alpha occ. eigenvalues -- -0.50433 -0.44182 -0.43201 -0.41699 -0.40271 Alpha occ. eigenvalues -- -0.37445 -0.34766 -0.34565 -0.33423 -0.30744 Alpha occ. eigenvalues -- -0.25666 Alpha virt. eigenvalues -- 0.06842 0.11948 0.12445 0.14234 0.14999 Alpha virt. eigenvalues -- 0.17367 0.17914 0.18498 0.18842 0.20269 Alpha virt. eigenvalues -- 0.24491 0.25145 0.26062 0.26244 0.49766 Alpha virt. eigenvalues -- 0.51623 0.55108 0.57317 0.58238 0.60530 Alpha virt. eigenvalues -- 0.63686 0.64389 0.71447 0.75948 0.77668 Alpha virt. eigenvalues -- 0.81779 0.85217 0.86473 0.89002 0.90415 Alpha virt. eigenvalues -- 0.91244 0.92528 0.93674 0.94619 0.96622 Alpha virt. eigenvalues -- 0.97136 0.99545 1.04382 1.06418 1.20378 Alpha virt. eigenvalues -- 1.30608 1.39724 1.41194 1.47946 1.56838 Alpha virt. eigenvalues -- 1.61901 1.73235 1.74516 1.77932 1.85984 Alpha virt. eigenvalues -- 1.88544 1.89800 1.94755 2.00757 2.01535 Alpha virt. eigenvalues -- 2.12344 2.17727 2.18439 2.22085 2.25751 Alpha virt. eigenvalues -- 2.32677 2.36760 2.39615 2.46769 2.55026 Alpha virt. eigenvalues -- 2.57790 2.67943 2.77521 2.88307 3.76062 Alpha virt. eigenvalues -- 4.15129 4.25173 4.38540 4.54551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063591 0.370534 -0.036417 0.005119 -0.000028 -0.000167 2 C 0.370534 5.012805 0.386277 -0.045533 -0.008600 0.005013 3 C -0.036417 0.386277 4.692277 0.361556 -0.028309 -0.028144 4 C 0.005119 -0.045533 0.361556 5.196281 0.364319 0.362689 5 H -0.000028 -0.008600 -0.028309 0.364319 0.564968 -0.032239 6 H -0.000167 0.005013 -0.028144 0.362689 -0.032239 0.590846 7 H -0.000161 -0.002016 -0.020994 0.342142 -0.027378 -0.027472 8 O -0.000900 -0.047515 0.240470 -0.046886 0.001804 -0.001996 9 H -0.000011 0.007179 -0.022871 -0.005110 -0.000498 0.006529 10 H -0.007108 -0.056937 0.373588 -0.064087 0.006402 -0.004857 11 H -0.037526 0.368015 -0.033122 -0.002444 0.000090 -0.000009 12 H -0.038564 0.362609 -0.033861 -0.008119 0.005924 -0.000107 13 H 0.371687 -0.028516 0.004157 -0.000125 -0.000001 0.000002 14 H 0.375514 -0.035802 -0.004274 -0.000016 0.000009 0.000001 15 H 0.381299 -0.033609 -0.007637 0.000273 0.000006 0.000000 7 8 9 10 11 12 1 C -0.000161 -0.000900 -0.000011 -0.007108 -0.037526 -0.038564 2 C -0.002016 -0.047515 0.007179 -0.056937 0.368015 0.362609 3 C -0.020994 0.240470 -0.022871 0.373588 -0.033122 -0.033861 4 C 0.342142 -0.046886 -0.005110 -0.064087 -0.002444 -0.008119 5 H -0.027378 0.001804 -0.000498 0.006402 0.000090 0.005924 6 H -0.027472 -0.001996 0.006529 -0.004857 -0.000009 -0.000107 7 H 0.585543 0.003685 -0.000103 0.001025 0.002654 0.000296 8 O 0.003685 8.291103 0.231414 -0.050935 0.002711 0.000705 9 H -0.000103 0.231414 0.401643 -0.004561 -0.000257 -0.000145 10 H 0.001025 -0.050935 -0.004561 0.690183 -0.001031 0.007157 11 H 0.002654 0.002711 -0.000257 -0.001031 0.606672 -0.036248 12 H 0.000296 0.000705 -0.000145 0.007157 -0.036248 0.603527 13 H -0.000005 0.000076 0.000005 -0.000072 -0.002579 -0.003519 14 H 0.000003 -0.000309 -0.000034 0.005526 -0.004684 0.005248 15 H -0.000010 0.008457 -0.000374 0.000161 0.004912 -0.003181 13 14 15 1 C 0.371687 0.375514 0.381299 2 C -0.028516 -0.035802 -0.033609 3 C 0.004157 -0.004274 -0.007637 4 C -0.000125 -0.000016 0.000273 5 H -0.000001 0.000009 0.000006 6 H 0.000002 0.000001 0.000000 7 H -0.000005 0.000003 -0.000010 8 O 0.000076 -0.000309 0.008457 9 H 0.000005 -0.000034 -0.000374 10 H -0.000072 0.005526 0.000161 11 H -0.002579 -0.004684 0.004912 12 H -0.003519 0.005248 -0.003181 13 H 0.582467 -0.032297 -0.029696 14 H -0.032297 0.584595 -0.030330 15 H -0.029696 -0.030330 0.539689 Mulliken charges: 1 1 C -0.446863 2 C -0.253905 3 C 0.157304 4 C -0.460058 5 H 0.153531 6 H 0.129913 7 H 0.142792 8 O -0.631885 9 H 0.387194 10 H 0.105547 11 H 0.132846 12 H 0.138279 13 H 0.138416 14 H 0.136850 15 H 0.170041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001556 2 C 0.017219 3 C 0.262850 4 C -0.033823 8 O -0.244691 Electronic spatial extent (au): = 528.5899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0763 Y= -0.6375 Z= 0.8820 Tot= 1.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9221 YY= -32.9159 ZZ= -33.2056 XY= 2.3880 XZ= 1.0284 YZ= 1.5013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4258 YY= -0.5680 ZZ= -0.8578 XY= 2.3880 XZ= 1.0284 YZ= 1.5013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9171 YYY= 7.7813 ZZZ= -0.8503 XYY= 5.7349 XXY= 7.1699 XXZ= 0.2037 XZZ= 0.7779 YZZ= 1.4341 YYZ= 2.3583 XYZ= 1.5441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.4719 YYYY= -165.5335 ZZZZ= -68.2057 XXXY= 17.0154 XXXZ= 4.1525 YYYX= 14.4814 YYYZ= 0.3717 ZZZX= -1.7182 ZZZY= 0.9614 XXYY= -96.0065 XXZZ= -87.2454 YYZZ= -41.5424 XXYZ= 1.9669 YYXZ= 3.1756 ZZXY= 1.1930 N-N= 1.922890889926D+02 E-N=-9.280231985478D+02 KE= 2.314362347524D+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 0.000923518 -0.000023872 -0.000397965 2 6 0.003618251 -0.008951535 -0.000468091 3 6 0.009399218 0.008645850 0.000756424 4 6 -0.005074705 -0.002627296 -0.000344846 5 1 0.001632825 0.000235329 -0.001138524 6 1 0.001139491 0.001072934 0.002015189 7 1 0.001418220 0.000677778 -0.000116537 8 8 -0.008846636 -0.010603625 -0.000676398 9 1 -0.002797385 0.000378329 -0.001296999 10 1 -0.005032236 0.010367768 0.001867430 11 1 0.002758025 0.000219056 0.000577436 12 1 0.001407766 0.000575632 -0.000881815 13 1 -0.000015068 -0.000004065 0.000113129 14 1 -0.000029266 0.000278538 -0.000120299 15 1 -0.000502018 -0.000240819 0.000111868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010603625 RMS 0.003807958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012067503 RMS 0.002889004 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00357 0.00370 0.01269 0.03414 Eigenvalues --- 0.03953 0.04678 0.04771 0.05478 0.05512 Eigenvalues --- 0.05567 0.05604 0.07511 0.08456 0.12294 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17254 0.20262 0.21899 Eigenvalues --- 0.28888 0.29339 0.29429 0.33487 0.33804 Eigenvalues --- 0.33818 0.33943 0.34023 0.34092 0.34167 Eigenvalues --- 0.34291 0.34335 0.40709 0.53064 RFO step: Lambda=-5.52458644D-03 EMin= 2.91518276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04312010 RMS(Int)= 0.00149930 Iteration 2 RMS(Cart)= 0.00173715 RMS(Int)= 0.00075277 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00075277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89301 0.00029 0.00000 0.00096 0.00096 2.89397 R2 2.07049 -0.00002 0.00000 -0.00007 -0.00007 2.07042 R3 2.07292 0.00026 0.00000 0.00076 0.00076 2.07368 R4 2.06769 -0.00012 0.00000 -0.00034 -0.00034 2.06735 R5 2.90236 -0.00706 0.00000 -0.02398 -0.02398 2.87839 R6 2.07638 -0.00100 0.00000 -0.00292 -0.00292 2.07346 R7 2.08204 -0.00145 0.00000 -0.00426 -0.00426 2.07778 R8 2.89116 0.00039 0.00000 0.00132 0.00132 2.89248 R9 2.70601 0.00241 0.00000 0.00585 0.00585 2.71186 R10 2.07426 0.00500 0.00000 0.01450 0.01450 2.08876 R11 2.07663 -0.00143 0.00000 -0.00416 -0.00416 2.07247 R12 2.06842 0.00177 0.00000 0.00509 0.00509 2.07351 R13 2.07175 -0.00012 0.00000 -0.00033 -0.00033 2.07141 R14 1.83594 -0.00305 0.00000 -0.00569 -0.00569 1.83024 A1 1.94286 -0.00026 0.00000 -0.00270 -0.00270 1.94016 A2 1.93697 0.00017 0.00000 0.00193 0.00193 1.93890 A3 1.93040 -0.00007 0.00000 -0.00021 -0.00022 1.93018 A4 1.88079 0.00000 0.00000 -0.00033 -0.00033 1.88046 A5 1.89350 -0.00004 0.00000 -0.00203 -0.00204 1.89146 A6 1.87710 0.00021 0.00000 0.00347 0.00346 1.88056 A7 1.97841 0.00094 0.00000 0.00157 0.00155 1.97996 A8 1.92219 0.00091 0.00000 0.00584 0.00576 1.92795 A9 1.91814 -0.00054 0.00000 0.00173 0.00170 1.91984 A10 1.89879 -0.00223 0.00000 -0.02282 -0.02281 1.87598 A11 1.89193 0.00005 0.00000 0.00201 0.00202 1.89395 A12 1.84967 0.00084 0.00000 0.01217 0.01214 1.86181 A13 1.96448 0.00514 0.00000 -0.00888 -0.01075 1.95373 A14 1.94560 -0.01207 0.00000 -0.09093 -0.09131 1.85429 A15 1.89666 -0.00080 0.00000 -0.00854 -0.00677 1.88989 A16 1.93594 0.00310 0.00000 0.00028 -0.00333 1.93261 A17 1.90170 -0.00317 0.00000 0.00155 0.00051 1.90220 A18 1.81240 0.00802 0.00000 0.11807 0.11820 1.93060 A19 1.93298 -0.00105 0.00000 -0.00396 -0.00395 1.92903 A20 1.92573 0.00208 0.00000 0.01039 0.01040 1.93613 A21 1.94397 -0.00029 0.00000 -0.00195 -0.00194 1.94204 A22 1.88717 -0.00050 0.00000 -0.00266 -0.00266 1.88451 A23 1.87752 0.00121 0.00000 0.01144 0.01144 1.88896 A24 1.89468 -0.00150 0.00000 -0.01353 -0.01351 1.88117 A25 1.86841 -0.00094 0.00000 -0.00566 -0.00566 1.86275 D1 3.08791 0.00063 0.00000 0.01776 0.01777 3.10568 D2 -1.06349 -0.00092 0.00000 -0.00641 -0.00644 -1.06992 D3 0.96795 0.00032 0.00000 0.01283 0.01284 0.98079 D4 -1.10047 0.00058 0.00000 0.01683 0.01684 -1.08363 D5 1.03132 -0.00098 0.00000 -0.00734 -0.00737 1.02395 D6 3.06276 0.00026 0.00000 0.01190 0.01191 3.07466 D7 0.98147 0.00091 0.00000 0.02227 0.02229 1.00375 D8 3.11326 -0.00065 0.00000 -0.00189 -0.00192 3.11134 D9 -1.13849 0.00060 0.00000 0.01734 0.01736 -1.12113 D10 3.09308 0.00013 0.00000 0.01922 0.01832 3.11140 D11 -1.00192 -0.00127 0.00000 -0.05902 -0.05825 -1.06017 D12 0.98511 0.00137 0.00000 0.02880 0.02899 1.01410 D13 0.94831 -0.00005 0.00000 0.02739 0.02644 0.97476 D14 3.13650 -0.00145 0.00000 -0.05085 -0.05013 3.08637 D15 -1.15965 0.00119 0.00000 0.03697 0.03711 -1.12254 D16 -1.05552 0.00010 0.00000 0.02392 0.02301 -1.03251 D17 1.13266 -0.00130 0.00000 -0.05432 -0.05357 1.07910 D18 3.11970 0.00134 0.00000 0.03350 0.03367 -3.12981 D19 1.03582 -0.00292 0.00000 -0.01795 -0.01824 1.01757 D20 3.12474 -0.00286 0.00000 -0.01709 -0.01738 3.10736 D21 -1.05293 -0.00355 0.00000 -0.02843 -0.02874 -1.08166 D22 -1.15762 0.00673 0.00000 0.10941 0.10956 -1.04806 D23 0.93130 0.00678 0.00000 0.11027 0.11042 1.04172 D24 3.03682 0.00609 0.00000 0.09892 0.09907 3.13589 D25 3.14089 -0.00278 0.00000 -0.03337 -0.03322 3.10766 D26 -1.05338 -0.00273 0.00000 -0.03251 -0.03236 -1.08574 D27 1.05214 -0.00342 0.00000 -0.04385 -0.04371 1.00843 D28 3.14159 -0.00086 0.00000 0.02249 0.02009 -3.12151 D29 -0.93764 -0.00091 0.00000 -0.05837 -0.05872 -0.99637 D30 1.10264 0.00128 0.00000 0.00895 0.01171 1.11436 Item Value Threshold Converged? Maximum Force 0.012068 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.151232 0.001800 NO RMS Displacement 0.043227 0.001200 NO Predicted change in Energy=-2.974086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018343 -0.005231 0.005093 2 6 0 0.024992 -0.005709 1.536500 3 6 0 1.424339 0.038693 2.136434 4 6 0 1.389739 0.079782 3.666124 5 1 0 0.859117 -0.794396 4.062366 6 1 0 2.405350 0.076360 4.081439 7 1 0 0.882977 0.981743 4.028329 8 8 0 2.096534 -1.142276 1.675078 9 1 0 2.981831 -1.130498 2.067694 10 1 0 1.932764 0.946602 1.763684 11 1 0 -0.526947 0.860357 1.922768 12 1 0 -0.488703 -0.901348 1.914488 13 1 0 -1.002744 -0.074354 -0.386040 14 1 0 0.466790 0.914452 -0.391443 15 1 0 0.594036 -0.850942 -0.382432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531421 0.000000 3 C 2.553697 1.523176 0.000000 4 C 3.910384 2.530838 1.530633 0.000000 5 H 4.217955 2.774490 2.173184 1.096701 0.000000 6 H 4.724516 3.485621 2.178725 1.097254 1.774660 7 H 4.231800 2.814322 2.182128 1.096145 1.776626 8 O 2.898378 2.366912 1.435055 2.440748 2.711340 9 H 3.781905 3.207836 1.948721 2.560179 2.932166 10 H 2.768327 2.144318 1.105322 2.159985 3.076968 11 H 2.173490 1.097229 2.127981 2.705970 3.039287 12 H 2.169311 1.099512 2.143051 2.749434 2.537999 13 H 1.095620 2.181081 3.502340 4.708266 4.875788 14 H 1.097343 2.181478 2.841481 4.244097 4.786491 15 H 1.093995 2.172678 2.797416 4.229680 4.453054 6 7 8 9 10 6 H 0.000000 7 H 1.772050 0.000000 8 O 2.714961 3.394402 0.000000 9 H 2.417438 3.565226 0.968523 0.000000 10 H 2.520446 2.496378 2.097161 2.346766 0.000000 11 H 3.724632 2.536929 3.309765 4.036834 2.466359 12 H 3.745281 3.145768 2.607453 3.481463 3.049781 13 H 5.621049 4.915072 3.872233 4.797196 3.779004 14 H 4.946422 4.439834 3.340165 4.068735 2.606662 15 H 4.905801 4.785084 2.564317 3.432613 3.103090 11 12 13 14 15 11 H 0.000000 12 H 1.762139 0.000000 13 H 2.535874 2.498116 0.000000 14 H 2.519129 3.086651 1.771242 0.000000 15 H 3.082060 2.539824 1.775615 1.769996 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064009 -0.034515 0.102062 2 6 0 -0.726124 -0.688575 -0.255036 3 6 0 0.478128 0.033729 0.334980 4 6 0 1.792517 -0.671948 -0.007422 5 1 0 1.917718 -0.745344 -1.094479 6 1 0 2.650605 -0.119566 0.395721 7 1 0 1.820436 -1.685061 0.410137 8 8 0 0.457041 1.360914 -0.210475 9 1 0 1.231028 1.821179 0.146089 10 1 0 0.361053 0.062628 1.433704 11 1 0 -0.697695 -1.724851 0.104457 12 1 0 -0.607606 -0.730224 -1.347348 13 1 0 -2.900459 -0.561555 -0.370126 14 1 0 -2.231630 -0.044885 1.186478 15 1 0 -2.082843 1.008225 -0.228339 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1068410 3.4467078 2.6745368 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2639296128 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.74D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.011867 -0.000148 -0.014137 Ang= -2.12 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=11361312. 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) = -233.666933914 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000042641 0.000164159 -0.000121409 2 6 -0.002837987 0.000950304 -0.001030580 3 6 -0.001639418 -0.004155125 0.001581211 4 6 0.000122198 -0.000248739 0.000122107 5 1 0.000483652 0.000066728 -0.000772109 6 1 0.000343674 0.000419619 0.000570556 7 1 0.000468476 0.000456540 -0.000038580 8 8 0.000788171 0.004146195 0.001409571 9 1 0.001827284 -0.001293662 -0.000455548 10 1 0.001469455 -0.001619918 -0.000338497 11 1 -0.001643165 0.000560560 -0.000927766 12 1 0.001092658 0.000306063 -0.000197282 13 1 -0.000109271 0.000154410 -0.000006629 14 1 -0.000064258 0.000068867 -0.000034895 15 1 -0.000344110 0.000023998 0.000239852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155125 RMS 0.001245723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004308210 RMS 0.000914332 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-03 DEPred=-2.97D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6763D-01 Trust test= 7.38D-01 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00357 0.00371 0.01267 0.03443 Eigenvalues --- 0.04407 0.04778 0.05481 0.05498 0.05549 Eigenvalues --- 0.05575 0.05774 0.07350 0.08527 0.12443 Eigenvalues --- 0.15645 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.17275 0.19509 0.21914 Eigenvalues --- 0.29339 0.29428 0.30029 0.33438 0.33758 Eigenvalues --- 0.33831 0.34019 0.34028 0.34097 0.34168 Eigenvalues --- 0.34274 0.34339 0.40845 0.53210 RFO step: Lambda=-1.70667510D-04 EMin= 2.91528502D-03 Quartic linear search produced a step of -0.17087. Iteration 1 RMS(Cart)= 0.01273005 RMS(Int)= 0.00013226 Iteration 2 RMS(Cart)= 0.00009551 RMS(Int)= 0.00010872 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89397 -0.00008 -0.00016 -0.00003 -0.00019 2.89377 R2 2.07042 0.00010 0.00001 0.00022 0.00023 2.07065 R3 2.07368 0.00004 -0.00013 0.00026 0.00013 2.07381 R4 2.06735 -0.00029 0.00006 -0.00076 -0.00071 2.06665 R5 2.87839 0.00431 0.00410 0.00755 0.01165 2.89003 R6 2.07346 0.00094 0.00050 0.00173 0.00223 2.07569 R7 2.07778 -0.00083 0.00073 -0.00290 -0.00218 2.07560 R8 2.89248 -0.00013 -0.00022 -0.00011 -0.00034 2.89214 R9 2.71186 -0.00142 -0.00100 -0.00173 -0.00273 2.70913 R10 2.08876 -0.00054 -0.00248 0.00158 -0.00090 2.08786 R11 2.07247 -0.00057 0.00071 -0.00222 -0.00151 2.07096 R12 2.07351 0.00053 -0.00087 0.00231 0.00144 2.07495 R13 2.07141 0.00014 0.00006 0.00028 0.00034 2.07175 R14 1.83024 0.00147 0.00097 0.00116 0.00213 1.83238 A1 1.94016 -0.00007 0.00046 -0.00138 -0.00092 1.93924 A2 1.93890 0.00009 -0.00033 0.00112 0.00079 1.93969 A3 1.93018 -0.00018 0.00004 -0.00075 -0.00072 1.92946 A4 1.88046 -0.00007 0.00006 -0.00083 -0.00077 1.87968 A5 1.89146 0.00007 0.00035 -0.00057 -0.00023 1.89124 A6 1.88056 0.00016 -0.00059 0.00249 0.00190 1.88246 A7 1.97996 0.00054 -0.00026 0.00231 0.00204 1.98201 A8 1.92795 -0.00134 -0.00098 -0.00617 -0.00717 1.92077 A9 1.91984 0.00025 -0.00029 -0.00107 -0.00137 1.91847 A10 1.87598 0.00126 0.00390 0.00788 0.01179 1.88777 A11 1.89395 -0.00090 -0.00035 -0.00644 -0.00678 1.88718 A12 1.86181 0.00019 -0.00207 0.00375 0.00169 1.86350 A13 1.95373 0.00051 0.00184 0.00713 0.00922 1.96295 A14 1.85429 0.00144 0.01560 -0.00576 0.00986 1.86416 A15 1.88989 -0.00014 0.00116 -0.00186 -0.00096 1.88893 A16 1.93261 -0.00051 0.00057 0.00165 0.00269 1.93530 A17 1.90220 0.00001 -0.00009 -0.00385 -0.00377 1.89843 A18 1.93060 -0.00131 -0.02020 0.00273 -0.01747 1.91312 A19 1.92903 -0.00087 0.00068 -0.00458 -0.00390 1.92513 A20 1.93613 0.00066 -0.00178 0.00487 0.00309 1.93922 A21 1.94204 -0.00009 0.00033 -0.00094 -0.00061 1.94143 A22 1.88451 0.00012 0.00045 0.00021 0.00067 1.88518 A23 1.88896 0.00067 -0.00195 0.00705 0.00510 1.89406 A24 1.88117 -0.00047 0.00231 -0.00655 -0.00424 1.87692 A25 1.86275 0.00315 0.00097 0.01516 0.01613 1.87888 D1 3.10568 -0.00047 -0.00304 0.01563 0.01260 3.11828 D2 -1.06992 0.00056 0.00110 0.02292 0.02402 -1.04591 D3 0.98079 0.00013 -0.00219 0.02314 0.02095 1.00174 D4 -1.08363 -0.00054 -0.00288 0.01441 0.01154 -1.07209 D5 1.02395 0.00049 0.00126 0.02170 0.02296 1.04691 D6 3.07466 0.00006 -0.00204 0.02192 0.01989 3.09455 D7 1.00375 -0.00039 -0.00381 0.01777 0.01397 1.01773 D8 3.11134 0.00064 0.00033 0.02507 0.02539 3.13672 D9 -1.12113 0.00021 -0.00297 0.02528 0.02232 -1.09882 D10 3.11140 -0.00033 -0.00313 -0.01154 -0.01454 3.09686 D11 -1.06017 0.00028 0.00995 -0.00908 0.00079 -1.05939 D12 1.01410 -0.00056 -0.00495 -0.00993 -0.01491 0.99919 D13 0.97476 0.00012 -0.00452 -0.01083 -0.01524 0.95952 D14 3.08637 0.00073 0.00857 -0.00838 0.00009 3.08646 D15 -1.12254 -0.00011 -0.00634 -0.00922 -0.01561 -1.13815 D16 -1.03251 -0.00030 -0.00393 -0.01605 -0.01985 -1.05236 D17 1.07910 0.00030 0.00915 -0.01359 -0.00452 1.07458 D18 -3.12981 -0.00053 -0.00575 -0.01444 -0.02022 3.13315 D19 1.01757 0.00064 0.00312 0.01455 0.01773 1.03530 D20 3.10736 0.00066 0.00297 0.01498 0.01801 3.12537 D21 -1.08166 0.00045 0.00491 0.00935 0.01431 -1.06735 D22 -1.04806 -0.00117 -0.01872 0.01609 -0.00266 -1.05072 D23 1.04172 -0.00115 -0.01887 0.01652 -0.00238 1.03935 D24 3.13589 -0.00136 -0.01693 0.01088 -0.00607 3.12982 D25 3.10766 0.00079 0.00568 0.01416 0.01981 3.12747 D26 -1.08574 0.00080 0.00553 0.01459 0.02009 -1.06565 D27 1.00843 0.00059 0.00747 0.00895 0.01639 1.02482 D28 -3.12151 -0.00062 -0.00343 -0.01849 -0.02153 3.14014 D29 -0.99637 0.00061 0.01003 -0.01248 -0.00239 -0.99875 D30 1.11436 -0.00059 -0.00200 -0.01440 -0.01685 1.09751 Item Value Threshold Converged? Maximum Force 0.004308 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.041250 0.001800 NO RMS Displacement 0.012703 0.001200 NO Predicted change in Energy=-1.832860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015632 -0.000394 0.001900 2 6 0 0.018034 -0.009103 1.533192 3 6 0 1.420215 0.029343 2.142527 4 6 0 1.392138 0.083010 3.671783 5 1 0 0.871488 -0.793648 4.073525 6 1 0 2.409036 0.093276 4.085852 7 1 0 0.881170 0.985142 4.028147 8 8 0 2.103465 -1.144926 1.684820 9 1 0 2.995995 -1.132203 2.063570 10 1 0 1.936690 0.929954 1.764583 11 1 0 -0.545200 0.852890 1.915602 12 1 0 -0.490749 -0.909494 1.903099 13 1 0 -1.005744 -0.052525 -0.391450 14 1 0 0.477486 0.914997 -0.389336 15 1 0 0.578765 -0.853082 -0.387731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531318 0.000000 3 C 2.560474 1.529340 0.000000 4 C 3.920429 2.543662 1.530454 0.000000 5 H 4.235548 2.792344 2.169601 1.095902 0.000000 6 H 4.734536 3.499064 2.181368 1.098017 1.775061 7 H 4.234513 2.821051 2.181670 1.096324 1.779395 8 O 2.915686 2.379518 1.433609 2.441687 2.710549 9 H 3.796583 3.226594 1.959211 2.575936 2.944158 10 H 2.768224 2.148630 1.104848 2.156679 3.071917 11 H 2.169073 1.098408 2.143031 2.725833 3.061817 12 H 2.167358 1.098360 2.142551 2.767412 2.565124 13 H 1.095742 2.180425 3.508992 4.719965 4.899925 14 H 1.097413 2.182010 2.843142 4.245171 4.794980 15 H 1.093622 2.171788 2.808722 4.244702 4.471244 6 7 8 9 10 6 H 0.000000 7 H 1.770065 0.000000 8 O 2.718727 3.394463 0.000000 9 H 2.436380 3.579832 0.969651 0.000000 10 H 2.512256 2.498178 2.083100 2.337522 0.000000 11 H 3.743596 2.552424 3.325651 4.062333 2.487675 12 H 3.765464 3.160322 2.614005 3.497533 3.048806 13 H 5.632781 4.916303 3.895050 4.817338 3.777786 14 H 4.943018 4.436445 3.345029 4.068251 2.601705 15 H 4.925285 4.792755 2.589469 3.453952 3.107352 11 12 13 14 15 11 H 0.000000 12 H 1.763269 0.000000 13 H 2.520787 2.502912 0.000000 14 H 2.522396 3.085693 1.770896 0.000000 15 H 3.078795 2.528822 1.775267 1.770978 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070367 -0.028763 0.107077 2 6 0 -0.736938 -0.686960 -0.258545 3 6 0 0.480080 0.032136 0.325106 4 6 0 1.793845 -0.681081 -0.002967 5 1 0 1.928507 -0.749674 -1.088399 6 1 0 2.653072 -0.137870 0.412115 7 1 0 1.810554 -1.694561 0.414772 8 8 0 0.472600 1.361668 -0.211106 9 1 0 1.239895 1.829765 0.152718 10 1 0 0.362944 0.074327 1.422917 11 1 0 -0.721374 -1.727267 0.093617 12 1 0 -0.623024 -0.720270 -1.350474 13 1 0 -2.911813 -0.561309 -0.350102 14 1 0 -2.226589 -0.028008 1.193313 15 1 0 -2.092696 1.009526 -0.235658 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0852439 3.4247062 2.6573997 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9345464124 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000356 -0.000109 0.002408 Ang= 0.28 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=11361312. 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) = -233.667121668 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000381196 -0.000094631 -0.000006066 2 6 -0.000329650 0.000083249 0.000110498 3 6 0.000681575 -0.000498452 0.000059050 4 6 -0.000354790 -0.000217730 -0.000148109 5 1 0.000047265 -0.000057118 0.000002855 6 1 0.000005954 0.000049380 -0.000164381 7 1 0.000049289 0.000067657 -0.000034590 8 8 -0.000844097 0.000868380 0.000423268 9 1 -0.000022153 0.000240924 -0.000167317 10 1 0.000314532 -0.000238419 -0.000077134 11 1 0.000002982 -0.000079586 -0.000045393 12 1 0.000154597 -0.000126702 0.000035705 13 1 -0.000065499 0.000053593 0.000083065 14 1 0.000008583 -0.000035048 0.000025659 15 1 -0.000029785 -0.000015497 -0.000097110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868380 RMS 0.000266968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398931 RMS 0.000204446 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.88D-04 DEPred=-1.83D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 8.4853D-01 2.8880D-01 Trust test= 1.02D+00 RLast= 9.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00345 0.00369 0.01217 0.03409 Eigenvalues --- 0.04378 0.04760 0.05440 0.05504 0.05547 Eigenvalues --- 0.05570 0.05622 0.07455 0.08571 0.12264 Eigenvalues --- 0.15659 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16120 0.18267 0.19597 0.22142 Eigenvalues --- 0.29294 0.29339 0.30699 0.33465 0.33766 Eigenvalues --- 0.33854 0.34017 0.34078 0.34097 0.34166 Eigenvalues --- 0.34303 0.34367 0.40680 0.53351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.21940950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02817 -0.02817 Iteration 1 RMS(Cart)= 0.00417491 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89377 -0.00001 -0.00001 -0.00004 -0.00005 2.89372 R2 2.07065 0.00003 0.00001 0.00010 0.00011 2.07076 R3 2.07381 -0.00003 0.00000 -0.00010 -0.00009 2.07372 R4 2.06665 0.00003 -0.00002 0.00005 0.00003 2.06668 R5 2.89003 -0.00014 0.00033 -0.00014 0.00019 2.89023 R6 2.07569 -0.00008 0.00006 -0.00016 -0.00010 2.07559 R7 2.07560 0.00004 -0.00006 0.00002 -0.00004 2.07556 R8 2.89214 -0.00035 -0.00001 -0.00123 -0.00124 2.89090 R9 2.70913 -0.00140 -0.00008 -0.00365 -0.00373 2.70540 R10 2.08786 -0.00002 -0.00003 -0.00002 -0.00005 2.08781 R11 2.07096 0.00002 -0.00004 -0.00001 -0.00006 2.07090 R12 2.07495 -0.00005 0.00004 -0.00007 -0.00003 2.07492 R13 2.07175 0.00002 0.00001 0.00007 0.00008 2.07183 R14 1.83238 -0.00009 0.00006 -0.00010 -0.00004 1.83233 A1 1.93924 -0.00018 -0.00003 -0.00141 -0.00144 1.93781 A2 1.93969 -0.00002 0.00002 -0.00017 -0.00015 1.93954 A3 1.92946 0.00018 -0.00002 0.00137 0.00135 1.93082 A4 1.87968 0.00006 -0.00002 -0.00016 -0.00018 1.87951 A5 1.89124 0.00001 -0.00001 0.00016 0.00016 1.89140 A6 1.88246 -0.00004 0.00005 0.00021 0.00027 1.88273 A7 1.98201 -0.00029 0.00006 -0.00160 -0.00155 1.98046 A8 1.92077 0.00007 -0.00020 0.00047 0.00027 1.92104 A9 1.91847 0.00013 -0.00004 0.00023 0.00019 1.91866 A10 1.88777 0.00013 0.00033 0.00141 0.00175 1.88952 A11 1.88718 -0.00002 -0.00019 -0.00151 -0.00170 1.88548 A12 1.86350 -0.00001 0.00005 0.00115 0.00120 1.86470 A13 1.96295 -0.00005 0.00026 0.00029 0.00054 1.96349 A14 1.86416 -0.00024 0.00028 -0.00262 -0.00235 1.86181 A15 1.88893 0.00018 -0.00003 0.00252 0.00249 1.89142 A16 1.93530 0.00018 0.00008 0.00030 0.00037 1.93567 A17 1.89843 0.00004 -0.00011 0.00198 0.00187 1.90029 A18 1.91312 -0.00013 -0.00049 -0.00257 -0.00306 1.91006 A19 1.92513 0.00006 -0.00011 0.00051 0.00040 1.92553 A20 1.93922 -0.00024 0.00009 -0.00182 -0.00173 1.93749 A21 1.94143 -0.00002 -0.00002 -0.00007 -0.00009 1.94134 A22 1.88518 0.00008 0.00002 0.00038 0.00040 1.88558 A23 1.89406 0.00006 0.00014 0.00149 0.00163 1.89569 A24 1.87692 0.00007 -0.00012 -0.00044 -0.00056 1.87636 A25 1.87888 -0.00024 0.00045 -0.00090 -0.00044 1.87844 D1 3.11828 0.00000 0.00035 0.00738 0.00774 3.12602 D2 -1.04591 0.00002 0.00068 0.00844 0.00912 -1.03679 D3 1.00174 0.00013 0.00059 0.01026 0.01085 1.01259 D4 -1.07209 -0.00006 0.00033 0.00613 0.00645 -1.06564 D5 1.04691 -0.00004 0.00065 0.00719 0.00783 1.05474 D6 3.09455 0.00007 0.00056 0.00901 0.00957 3.10412 D7 1.01773 -0.00001 0.00039 0.00719 0.00759 1.02531 D8 3.13672 0.00001 0.00072 0.00825 0.00897 -3.13750 D9 -1.09882 0.00012 0.00063 0.01007 0.01070 -1.08811 D10 3.09686 0.00004 -0.00041 -0.00008 -0.00049 3.09636 D11 -1.05939 0.00008 0.00002 -0.00130 -0.00128 -1.06067 D12 0.99919 -0.00011 -0.00042 -0.00442 -0.00484 0.99435 D13 0.95952 0.00005 -0.00043 -0.00064 -0.00107 0.95845 D14 3.08646 0.00009 0.00000 -0.00186 -0.00186 3.08460 D15 -1.13815 -0.00010 -0.00044 -0.00498 -0.00542 -1.14357 D16 -1.05236 0.00000 -0.00056 -0.00194 -0.00250 -1.05486 D17 1.07458 0.00004 -0.00013 -0.00316 -0.00328 1.07129 D18 3.13315 -0.00015 -0.00057 -0.00627 -0.00684 3.12631 D19 1.03530 -0.00009 0.00050 0.00151 0.00201 1.03731 D20 3.12537 -0.00011 0.00051 0.00115 0.00165 3.12702 D21 -1.06735 -0.00020 0.00040 -0.00067 -0.00026 -1.06761 D22 -1.05072 0.00012 -0.00007 0.00445 0.00438 -1.04634 D23 1.03935 0.00009 -0.00007 0.00409 0.00402 1.04337 D24 3.12982 0.00001 -0.00017 0.00228 0.00210 3.13192 D25 3.12747 0.00013 0.00056 0.00617 0.00673 3.13420 D26 -1.06565 0.00011 0.00057 0.00581 0.00638 -1.05927 D27 1.02482 0.00003 0.00046 0.00400 0.00446 1.02928 D28 3.14014 -0.00011 -0.00061 -0.01201 -0.01261 3.12753 D29 -0.99875 -0.00021 -0.00007 -0.01318 -0.01324 -1.01200 D30 1.09751 -0.00012 -0.00047 -0.01220 -0.01267 1.08484 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.015332 0.001800 NO RMS Displacement 0.004178 0.001200 NO Predicted change in Energy=-1.066850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017544 -0.000794 0.002713 2 6 0 0.016977 -0.009911 1.533978 3 6 0 1.418980 0.029437 2.143919 4 6 0 1.391089 0.083432 3.672508 5 1 0 0.872821 -0.794255 4.074999 6 1 0 2.408741 0.095957 4.084616 7 1 0 0.879898 0.985577 4.028648 8 8 0 2.099017 -1.144416 1.686533 9 1 0 2.995546 -1.126880 2.055457 10 1 0 1.938941 0.927144 1.763929 11 1 0 -0.548736 0.850662 1.915778 12 1 0 -0.489019 -0.912273 1.902837 13 1 0 -1.004043 -0.045703 -0.391140 14 1 0 0.485381 0.912050 -0.387227 15 1 0 0.575281 -0.856793 -0.387467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531292 0.000000 3 C 2.559239 1.529441 0.000000 4 C 3.919326 2.543660 1.529796 0.000000 5 H 4.236105 2.793645 2.169291 1.095872 0.000000 6 H 4.731713 3.498213 2.179530 1.098000 1.775280 7 H 4.233761 2.821171 2.181058 1.096366 1.780449 8 O 2.911297 2.375976 1.431636 2.439850 2.707570 9 H 3.788182 3.223575 1.957155 2.579534 2.948755 10 H 2.766716 2.150557 1.104822 2.157467 3.072600 11 H 2.169209 1.098357 2.144381 2.727208 3.064117 12 H 2.167457 1.098338 2.141354 2.767304 2.566480 13 H 1.095799 2.179413 3.507594 4.718747 4.901974 14 H 1.097364 2.181844 2.838541 4.241269 4.793020 15 H 1.093639 2.172755 2.811610 4.246523 4.472811 6 7 8 9 10 6 H 0.000000 7 H 1.769723 0.000000 8 O 2.717582 3.392436 0.000000 9 H 2.440729 3.582168 0.969628 0.000000 10 H 2.509416 2.500788 2.079177 2.328179 0.000000 11 H 3.744344 2.554098 3.323174 4.061050 2.493481 12 H 3.764797 3.161461 2.607413 3.494502 3.049219 13 H 5.630235 4.913990 3.892669 4.811600 3.775170 14 H 4.935858 4.434073 3.336668 4.052760 2.596254 15 H 4.926340 4.794704 2.589590 3.449421 3.109743 11 12 13 14 15 11 H 0.000000 12 H 1.763994 0.000000 13 H 2.516475 2.505698 0.000000 14 H 2.525272 3.085774 1.770787 0.000000 15 H 3.079570 2.526124 1.775428 1.771126 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068849 -0.029568 0.108069 2 6 0 -0.735902 -0.687810 -0.259118 3 6 0 0.480438 0.032374 0.324870 4 6 0 1.794757 -0.678768 -0.002422 5 1 0 1.931417 -0.745552 -1.087687 6 1 0 2.651729 -0.134009 0.415238 7 1 0 1.812639 -1.692164 0.415581 8 8 0 0.469703 1.359056 -0.213071 9 1 0 1.229483 1.832889 0.158943 10 1 0 0.363271 0.079701 1.422442 11 1 0 -0.720499 -1.728724 0.091094 12 1 0 -0.621363 -0.717760 -1.351056 13 1 0 -2.910371 -0.567369 -0.342914 14 1 0 -2.220924 -0.023587 1.194828 15 1 0 -2.095666 1.006755 -0.240299 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1000431 3.4273123 2.6611470 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0264597094 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000061 -0.000602 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.667132984 A.U. after 8 cycles NFock= 8 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 -0.000011745 -0.000056330 -0.000021104 2 6 0.000005576 0.000228411 0.000026233 3 6 0.000147559 -0.000039994 -0.000224096 4 6 -0.000055717 0.000101618 0.000031898 5 1 -0.000006390 0.000012362 -0.000000726 6 1 -0.000008523 -0.000029675 -0.000018667 7 1 -0.000028779 -0.000025569 0.000025736 8 8 0.000015523 -0.000268360 0.000231181 9 1 0.000020171 0.000055466 -0.000167127 10 1 -0.000105741 0.000118507 0.000127796 11 1 0.000021495 -0.000088911 -0.000021176 12 1 0.000011320 -0.000044304 0.000035090 13 1 -0.000016511 0.000012147 -0.000036014 14 1 0.000018939 -0.000005029 0.000011375 15 1 -0.000007176 0.000029663 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268360 RMS 0.000089728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175134 RMS 0.000044522 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-05 DEPred=-1.07D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 8.4853D-01 1.1771D-01 Trust test= 1.06D+00 RLast= 3.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00277 0.00327 0.00371 0.00906 0.03409 Eigenvalues --- 0.04649 0.04849 0.05481 0.05512 0.05541 Eigenvalues --- 0.05578 0.06200 0.07456 0.08565 0.12264 Eigenvalues --- 0.15777 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.16191 0.18339 0.19572 0.22295 Eigenvalues --- 0.29315 0.29525 0.30698 0.33518 0.33771 Eigenvalues --- 0.33874 0.34022 0.34082 0.34124 0.34157 Eigenvalues --- 0.34328 0.34427 0.44368 0.53336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.80893530D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09086 -0.08121 -0.00965 Iteration 1 RMS(Cart)= 0.00252478 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89372 0.00004 -0.00001 0.00015 0.00014 2.89386 R2 2.07076 0.00003 0.00001 0.00011 0.00012 2.07088 R3 2.07372 0.00000 -0.00001 -0.00001 -0.00001 2.07370 R4 2.06668 -0.00003 0.00000 -0.00010 -0.00011 2.06657 R5 2.89023 -0.00001 0.00013 0.00009 0.00022 2.89045 R6 2.07559 -0.00009 0.00001 -0.00026 -0.00025 2.07534 R7 2.07556 0.00004 -0.00002 0.00010 0.00007 2.07563 R8 2.89090 0.00004 -0.00012 0.00001 -0.00011 2.89079 R9 2.70540 0.00018 -0.00037 0.00004 -0.00032 2.70508 R10 2.08781 0.00000 -0.00001 0.00001 0.00000 2.08781 R11 2.07090 -0.00001 -0.00002 -0.00006 -0.00008 2.07082 R12 2.07492 -0.00001 0.00001 -0.00002 -0.00001 2.07491 R13 2.07183 0.00000 0.00001 0.00001 0.00002 2.07185 R14 1.83233 -0.00005 0.00002 -0.00008 -0.00006 1.83227 A1 1.93781 0.00004 -0.00014 0.00018 0.00004 1.93785 A2 1.93954 -0.00003 -0.00001 -0.00031 -0.00032 1.93923 A3 1.93082 0.00001 0.00012 0.00024 0.00036 1.93118 A4 1.87951 -0.00001 -0.00002 -0.00008 -0.00010 1.87940 A5 1.89140 -0.00001 0.00001 0.00008 0.00009 1.89148 A6 1.88273 0.00000 0.00004 -0.00012 -0.00008 1.88265 A7 1.98046 0.00002 -0.00012 0.00002 -0.00011 1.98035 A8 1.92104 -0.00001 -0.00004 0.00002 -0.00002 1.92102 A9 1.91866 0.00002 0.00000 0.00014 0.00014 1.91880 A10 1.88952 0.00000 0.00027 0.00045 0.00072 1.89024 A11 1.88548 -0.00004 -0.00022 -0.00068 -0.00090 1.88458 A12 1.86470 0.00000 0.00013 0.00004 0.00017 1.86487 A13 1.96349 -0.00004 0.00014 -0.00052 -0.00039 1.96311 A14 1.86181 0.00003 -0.00012 0.00006 -0.00006 1.86175 A15 1.89142 -0.00003 0.00022 -0.00043 -0.00022 1.89120 A16 1.93567 -0.00001 0.00006 0.00004 0.00010 1.93577 A17 1.90029 -0.00003 0.00013 -0.00064 -0.00050 1.89979 A18 1.91006 0.00008 -0.00045 0.00157 0.00112 1.91119 A19 1.92553 -0.00001 0.00000 -0.00020 -0.00020 1.92533 A20 1.93749 -0.00003 -0.00013 -0.00029 -0.00042 1.93707 A21 1.94134 0.00005 -0.00001 0.00041 0.00040 1.94174 A22 1.88558 0.00000 0.00004 -0.00009 -0.00005 1.88552 A23 1.89569 -0.00003 0.00020 -0.00001 0.00019 1.89588 A24 1.87636 0.00001 -0.00009 0.00019 0.00010 1.87646 A25 1.87844 0.00007 0.00012 0.00061 0.00072 1.87916 D1 3.12602 0.00000 0.00082 0.00249 0.00331 3.12933 D2 -1.03679 0.00002 0.00106 0.00309 0.00415 -1.03264 D3 1.01259 0.00002 0.00119 0.00324 0.00443 1.01703 D4 -1.06564 0.00000 0.00070 0.00230 0.00300 -1.06264 D5 1.05474 0.00001 0.00093 0.00291 0.00384 1.05858 D6 3.10412 0.00002 0.00106 0.00306 0.00412 3.10824 D7 1.02531 -0.00002 0.00082 0.00211 0.00293 1.02824 D8 -3.13750 0.00000 0.00106 0.00271 0.00377 -3.13372 D9 -1.08811 0.00000 0.00119 0.00287 0.00405 -1.08406 D10 3.09636 -0.00002 -0.00019 -0.00270 -0.00288 3.09348 D11 -1.06067 -0.00005 -0.00011 -0.00292 -0.00303 -1.06370 D12 0.99435 0.00005 -0.00058 -0.00128 -0.00186 0.99249 D13 0.95845 -0.00003 -0.00024 -0.00306 -0.00331 0.95514 D14 3.08460 -0.00006 -0.00017 -0.00329 -0.00346 3.08114 D15 -1.14357 0.00005 -0.00064 -0.00164 -0.00228 -1.14585 D16 -1.05486 -0.00001 -0.00042 -0.00299 -0.00341 -1.05827 D17 1.07129 -0.00004 -0.00034 -0.00322 -0.00356 1.06774 D18 3.12631 0.00006 -0.00082 -0.00157 -0.00239 3.12392 D19 1.03731 0.00003 0.00035 0.00047 0.00082 1.03813 D20 3.12702 0.00001 0.00032 0.00003 0.00036 3.12738 D21 -1.06761 0.00004 0.00011 0.00035 0.00046 -1.06715 D22 -1.04634 0.00003 0.00037 0.00072 0.00109 -1.04525 D23 1.04337 0.00001 0.00034 0.00028 0.00062 1.04399 D24 3.13192 0.00004 0.00013 0.00060 0.00073 3.13265 D25 3.13420 -0.00005 0.00080 -0.00084 -0.00004 3.13416 D26 -1.05927 -0.00007 0.00077 -0.00128 -0.00050 -1.05978 D27 1.02928 -0.00004 0.00056 -0.00096 -0.00040 1.02888 D28 3.12753 -0.00008 -0.00135 -0.00969 -0.01104 3.11649 D29 -1.01200 -0.00012 -0.00123 -0.01027 -0.01150 -1.02350 D30 1.08484 -0.00010 -0.00131 -0.01002 -0.01133 1.07350 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.010974 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-2.184920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017856 -0.000341 0.002945 2 6 0 0.016978 -0.011089 1.534272 3 6 0 1.419013 0.028142 2.144441 4 6 0 1.390310 0.084566 3.672870 5 1 0 0.871869 -0.792555 4.076262 6 1 0 2.407911 0.097316 4.085087 7 1 0 0.879261 0.987312 4.027716 8 8 0 2.097997 -1.146947 1.689202 9 1 0 2.997838 -1.125121 2.049649 10 1 0 1.939164 0.925472 1.763820 11 1 0 -0.549797 0.848293 1.916800 12 1 0 -0.487737 -0.914583 1.902226 13 1 0 -1.003828 -0.041831 -0.391209 14 1 0 0.488213 0.911788 -0.385610 15 1 0 0.573372 -0.857186 -0.388390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531365 0.000000 3 C 2.559309 1.529558 0.000000 4 C 3.919081 2.543382 1.529739 0.000000 5 H 4.236609 2.793428 2.169064 1.095832 0.000000 6 H 4.731363 3.497852 2.179177 1.097997 1.775211 7 H 4.232761 2.820922 2.181298 1.096374 1.780544 8 O 2.912929 2.375882 1.431466 2.439751 2.706850 9 H 3.786083 3.223695 1.957470 2.585022 2.955927 10 H 2.765725 2.150496 1.104821 2.157044 3.072153 11 H 2.169159 1.098225 2.144920 2.726000 3.062155 12 H 2.167656 1.098376 2.140816 2.767768 2.567070 13 H 1.095863 2.179557 3.507788 4.718540 4.903073 14 H 1.097357 2.181676 2.836967 4.239026 4.791689 15 H 1.093583 2.173036 2.813210 4.248308 4.475086 6 7 8 9 10 6 H 0.000000 7 H 1.769789 0.000000 8 O 2.717444 3.392495 0.000000 9 H 2.446503 3.586571 0.969594 0.000000 10 H 2.508755 2.500489 2.079835 2.325387 0.000000 11 H 3.743457 2.552940 3.323190 4.061739 2.494851 12 H 3.764784 3.162846 2.604878 3.495038 3.048738 13 H 5.629970 4.912439 3.894960 4.810888 3.773728 14 H 4.933127 4.431261 3.336861 4.046938 2.593355 15 H 4.928348 4.795596 2.593229 3.448748 3.110509 11 12 13 14 15 11 H 0.000000 12 H 1.764029 0.000000 13 H 2.515029 2.507567 0.000000 14 H 2.526378 3.085824 1.770765 0.000000 15 H 3.079621 2.525108 1.775492 1.771025 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068973 -0.029931 0.108964 2 6 0 -0.735919 -0.687003 -0.260227 3 6 0 0.480476 0.032765 0.324465 4 6 0 1.794278 -0.679730 -0.001688 5 1 0 1.931751 -0.746275 -1.086824 6 1 0 2.651189 -0.135467 0.416738 7 1 0 1.811158 -1.693191 0.416221 8 8 0 0.471041 1.358956 -0.214260 9 1 0 1.224762 1.836225 0.165520 10 1 0 0.362731 0.079638 1.421994 11 1 0 -0.720254 -1.728677 0.087292 12 1 0 -0.621353 -0.713960 -1.352279 13 1 0 -2.910837 -0.569219 -0.339756 14 1 0 -2.218706 -0.023417 1.196038 15 1 0 -2.097939 1.006093 -0.239947 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0962945 3.4271511 2.6611313 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0219836625 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000017 0.000066 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.667136099 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000085054 -0.000007403 0.000021221 2 6 0.000115652 0.000019849 -0.000055562 3 6 -0.000061086 0.000163388 -0.000147878 4 6 0.000062227 0.000047474 0.000086355 5 1 -0.000021550 0.000005471 0.000027616 6 1 -0.000023101 -0.000038452 0.000011515 7 1 -0.000034295 -0.000027272 -0.000001387 8 8 0.000038604 -0.000249668 0.000087117 9 1 0.000009275 0.000075420 -0.000084669 10 1 -0.000039045 0.000043658 0.000051392 11 1 0.000036842 -0.000025111 0.000023487 12 1 -0.000052487 -0.000003107 0.000003720 13 1 0.000022427 -0.000011113 -0.000025546 14 1 0.000010941 0.000010009 -0.000005353 15 1 0.000020651 -0.000003143 0.000007973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249668 RMS 0.000065587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168992 RMS 0.000034907 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.11D-06 DEPred=-2.18D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3341D-02 Trust test= 1.43D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.00317 0.00379 0.00501 0.03485 Eigenvalues --- 0.04724 0.04870 0.05515 0.05541 0.05579 Eigenvalues --- 0.05648 0.05885 0.07467 0.08540 0.12682 Eigenvalues --- 0.15984 0.15989 0.16000 0.16000 0.16025 Eigenvalues --- 0.16241 0.16627 0.18435 0.19920 0.22349 Eigenvalues --- 0.29362 0.30140 0.30668 0.33514 0.33821 Eigenvalues --- 0.33866 0.34018 0.34070 0.34097 0.34211 Eigenvalues --- 0.34318 0.34445 0.45525 0.53319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.20923666D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79160 -0.78885 -0.01557 0.01282 Iteration 1 RMS(Cart)= 0.00279280 RMS(Int)= 0.00002226 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 0.00000 0.00011 -0.00009 0.00002 2.89388 R2 2.07088 -0.00001 0.00009 -0.00007 0.00002 2.07090 R3 2.07370 0.00001 -0.00001 0.00007 0.00006 2.07376 R4 2.06657 0.00001 -0.00007 0.00006 -0.00001 2.06656 R5 2.89045 -0.00004 0.00003 0.00003 0.00005 2.89050 R6 2.07534 -0.00003 -0.00023 0.00001 -0.00021 2.07513 R7 2.07563 0.00003 0.00009 0.00003 0.00011 2.07574 R8 2.89079 0.00012 -0.00008 0.00053 0.00045 2.89124 R9 2.70508 0.00017 -0.00023 0.00014 -0.00009 2.70499 R10 2.08781 0.00000 0.00001 -0.00003 -0.00001 2.08780 R11 2.07082 0.00002 -0.00004 0.00005 0.00001 2.07083 R12 2.07491 -0.00002 -0.00002 -0.00003 -0.00005 2.07486 R13 2.07185 -0.00001 0.00001 -0.00003 -0.00002 2.07182 R14 1.83227 -0.00002 -0.00008 0.00001 -0.00007 1.83220 A1 1.93785 0.00005 0.00004 0.00033 0.00038 1.93822 A2 1.93923 -0.00001 -0.00026 0.00004 -0.00022 1.93901 A3 1.93118 -0.00003 0.00030 -0.00031 -0.00001 1.93116 A4 1.87940 -0.00001 -0.00007 0.00002 -0.00005 1.87935 A5 1.89148 -0.00001 0.00007 -0.00005 0.00003 1.89151 A6 1.88265 0.00000 -0.00008 -0.00004 -0.00012 1.88253 A7 1.98035 0.00003 -0.00011 0.00022 0.00011 1.98046 A8 1.92102 0.00002 0.00008 0.00009 0.00016 1.92118 A9 1.91880 -0.00003 0.00013 -0.00013 0.00000 1.91881 A10 1.89024 -0.00005 0.00042 -0.00040 0.00002 1.89026 A11 1.88458 0.00002 -0.00063 0.00043 -0.00020 1.88438 A12 1.86487 -0.00001 0.00012 -0.00022 -0.00011 1.86476 A13 1.96311 0.00001 -0.00042 0.00042 0.00000 1.96311 A14 1.86175 0.00001 -0.00018 -0.00003 -0.00022 1.86153 A15 1.89120 -0.00002 -0.00015 0.00007 -0.00008 1.89112 A16 1.93577 -0.00003 0.00005 -0.00028 -0.00023 1.93554 A17 1.89979 0.00000 -0.00035 0.00018 -0.00016 1.89963 A18 1.91119 0.00004 0.00110 -0.00038 0.00073 1.91191 A19 1.92533 0.00002 -0.00011 0.00003 -0.00008 1.92525 A20 1.93707 0.00002 -0.00038 0.00043 0.00005 1.93713 A21 1.94174 0.00000 0.00032 -0.00021 0.00011 1.94185 A22 1.88552 -0.00003 -0.00005 -0.00024 -0.00029 1.88523 A23 1.89588 -0.00003 0.00009 -0.00027 -0.00018 1.89570 A24 1.87646 0.00001 0.00013 0.00025 0.00038 1.87684 A25 1.87916 -0.00004 0.00037 -0.00029 0.00007 1.87924 D1 3.12933 0.00001 0.00248 -0.00131 0.00117 3.13050 D2 -1.03264 -0.00001 0.00300 -0.00162 0.00139 -1.03125 D3 1.01703 -0.00002 0.00327 -0.00192 0.00135 1.01838 D4 -1.06264 0.00002 0.00224 -0.00104 0.00121 -1.06143 D5 1.05858 0.00000 0.00277 -0.00134 0.00142 1.06000 D6 3.10824 -0.00001 0.00303 -0.00164 0.00139 3.10963 D7 1.02824 0.00001 0.00216 -0.00127 0.00090 1.02914 D8 -3.13372 -0.00002 0.00269 -0.00157 0.00111 -3.13261 D9 -1.08406 -0.00002 0.00295 -0.00187 0.00108 -1.08298 D10 3.09348 0.00001 -0.00210 0.00134 -0.00076 3.09273 D11 -1.06370 -0.00002 -0.00241 0.00122 -0.00119 -1.06489 D12 0.99249 0.00002 -0.00130 0.00080 -0.00050 0.99199 D13 0.95514 -0.00001 -0.00242 0.00138 -0.00105 0.95409 D14 3.08114 -0.00003 -0.00274 0.00126 -0.00148 3.07966 D15 -1.14585 0.00001 -0.00162 0.00084 -0.00079 -1.14664 D16 -1.05827 0.00001 -0.00245 0.00163 -0.00083 -1.05909 D17 1.06774 -0.00001 -0.00277 0.00151 -0.00126 1.06647 D18 3.12392 0.00003 -0.00165 0.00109 -0.00057 3.12336 D19 1.03813 0.00000 0.00043 -0.00160 -0.00117 1.03696 D20 3.12738 -0.00001 0.00006 -0.00161 -0.00155 3.12582 D21 -1.06715 0.00002 0.00018 -0.00115 -0.00097 -1.06812 D22 -1.04525 0.00000 0.00091 -0.00165 -0.00074 -1.04599 D23 1.04399 -0.00001 0.00054 -0.00165 -0.00112 1.04287 D24 3.13265 0.00002 0.00066 -0.00119 -0.00053 3.13212 D25 3.13416 -0.00003 -0.00026 -0.00112 -0.00139 3.13278 D26 -1.05978 -0.00003 -0.00064 -0.00113 -0.00177 -1.06155 D27 1.02888 0.00000 -0.00051 -0.00067 -0.00118 1.02770 D28 3.11649 -0.00007 -0.00850 -0.00661 -0.01511 3.10138 D29 -1.02350 -0.00006 -0.00911 -0.00628 -0.01539 -1.03889 D30 1.07350 -0.00006 -0.00879 -0.00648 -0.01527 1.05823 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.016855 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-1.546065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018254 -0.000720 0.003181 2 6 0 0.016949 -0.011416 1.534519 3 6 0 1.418790 0.027375 2.145235 4 6 0 1.389504 0.084931 3.673849 5 1 0 0.869291 -0.791004 4.077546 6 1 0 2.406895 0.095750 4.086568 7 1 0 0.879767 0.988698 4.027946 8 8 0 2.096745 -1.148814 1.691452 9 1 0 3.000766 -1.120689 2.040730 10 1 0 1.939484 0.924264 1.764338 11 1 0 -0.549747 0.847900 1.916987 12 1 0 -0.488024 -0.914874 1.902386 13 1 0 -1.003246 -0.040686 -0.391634 14 1 0 0.490166 0.910777 -0.385060 15 1 0 0.572826 -0.858256 -0.387960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531375 0.000000 3 C 2.559430 1.529587 0.000000 4 C 3.919370 2.543604 1.529978 0.000000 5 H 4.236657 2.793069 2.169222 1.095835 0.000000 6 H 4.731698 3.498040 2.179405 1.097971 1.775004 7 H 4.233188 2.821677 2.181579 1.096362 1.780423 8 O 2.913504 2.375679 1.431420 2.439716 2.707050 9 H 3.781708 3.223336 1.957453 2.591672 2.966563 10 H 2.765573 2.150454 1.104814 2.157125 3.072196 11 H 2.169201 1.098112 2.144876 2.725689 3.060669 12 H 2.167712 1.098436 2.140736 2.768177 2.566899 13 H 1.095874 2.179844 3.508075 4.719023 4.903361 14 H 1.097388 2.181549 2.836394 4.238581 4.791102 15 H 1.093576 2.173030 2.813729 4.249100 4.475842 6 7 8 9 10 6 H 0.000000 7 H 1.770003 0.000000 8 O 2.716931 3.392520 0.000000 9 H 2.453133 3.591263 0.969556 0.000000 10 H 2.509515 2.500214 2.080311 2.320462 0.000000 11 H 3.743601 2.553328 3.322898 4.061625 2.495076 12 H 3.764647 3.164245 2.603892 3.497593 3.048652 13 H 5.630451 4.913050 3.895785 4.807797 3.773460 14 H 4.932908 4.430856 3.336902 4.039112 2.592415 15 H 4.929030 4.796423 2.594361 3.444169 3.110871 11 12 13 14 15 11 H 0.000000 12 H 1.763915 0.000000 13 H 2.514950 2.508423 0.000000 14 H 2.526815 3.085818 1.770764 0.000000 15 H 3.079597 2.524736 1.775511 1.770966 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068989 -0.030454 0.109236 2 6 0 -0.735746 -0.687017 -0.260220 3 6 0 0.480602 0.033071 0.324250 4 6 0 1.794646 -0.679719 -0.001405 5 1 0 1.931608 -0.747865 -1.086510 6 1 0 2.651644 -0.134449 0.415459 7 1 0 1.811976 -1.692610 0.417835 8 8 0 0.471320 1.358678 -0.215789 9 1 0 1.216777 1.840597 0.174196 10 1 0 0.362769 0.080249 1.421749 11 1 0 -0.719563 -1.728684 0.086938 12 1 0 -0.621260 -0.713701 -1.352348 13 1 0 -2.911073 -0.570458 -0.338235 14 1 0 -2.217772 -0.023073 1.196466 15 1 0 -2.098742 1.005292 -0.240411 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0942175 3.4268100 2.6609981 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0143742559 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000002 -0.000145 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.667137887 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000038556 0.000030370 0.000020589 2 6 0.000101759 -0.000072891 -0.000034051 3 6 -0.000156383 0.000182916 -0.000025235 4 6 0.000056373 0.000001937 0.000026506 5 1 -0.000013882 0.000000741 0.000008997 6 1 -0.000025083 -0.000014182 -0.000007694 7 1 -0.000026422 0.000000295 -0.000004620 8 8 0.000106372 -0.000179652 -0.000012979 9 1 0.000012338 0.000026516 -0.000010758 10 1 -0.000007109 -0.000010582 0.000009050 11 1 -0.000000612 0.000029726 0.000039150 12 1 -0.000049289 0.000025527 -0.000011635 13 1 0.000023883 -0.000017000 0.000004446 14 1 -0.000005341 0.000004922 -0.000014477 15 1 0.000021951 -0.000008642 0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182916 RMS 0.000055065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193398 RMS 0.000029452 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.79D-06 DEPred=-1.55D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 8.4853D-01 8.1371D-02 Trust test= 1.16D+00 RLast= 2.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.00353 0.00372 0.00394 0.03468 Eigenvalues --- 0.04728 0.04843 0.05483 0.05523 0.05545 Eigenvalues --- 0.05586 0.06189 0.07461 0.08569 0.12467 Eigenvalues --- 0.15722 0.15994 0.16000 0.16002 0.16035 Eigenvalues --- 0.16312 0.16417 0.18531 0.19988 0.22380 Eigenvalues --- 0.29386 0.29524 0.31076 0.33486 0.33783 Eigenvalues --- 0.33903 0.34021 0.34096 0.34130 0.34294 Eigenvalues --- 0.34357 0.34464 0.45138 0.53446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.30680393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41872 -0.59807 0.10780 0.07034 0.00121 Iteration 1 RMS(Cart)= 0.00114750 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89388 -0.00003 -0.00001 -0.00011 -0.00012 2.89376 R2 2.07090 -0.00002 -0.00002 -0.00005 -0.00007 2.07083 R3 2.07376 0.00001 0.00003 0.00000 0.00003 2.07379 R4 2.06656 0.00001 0.00001 0.00002 0.00003 2.06659 R5 2.89050 -0.00005 -0.00004 -0.00019 -0.00023 2.89027 R6 2.07513 0.00004 -0.00004 0.00014 0.00010 2.07523 R7 2.07574 0.00000 0.00004 -0.00002 0.00002 2.07576 R8 2.89124 0.00002 0.00030 -0.00020 0.00009 2.89133 R9 2.70499 0.00019 0.00029 0.00021 0.00050 2.70549 R10 2.08780 -0.00002 0.00000 -0.00007 -0.00007 2.08773 R11 2.07083 0.00001 0.00002 0.00001 0.00003 2.07086 R12 2.07486 -0.00002 -0.00002 -0.00009 -0.00011 2.07475 R13 2.07182 0.00001 -0.00002 0.00005 0.00003 2.07186 R14 1.83220 0.00001 -0.00002 0.00001 0.00000 1.83219 A1 1.93822 0.00000 0.00025 -0.00022 0.00004 1.93826 A2 1.93901 0.00002 -0.00003 0.00021 0.00018 1.93919 A3 1.93116 -0.00003 -0.00017 -0.00007 -0.00024 1.93093 A4 1.87935 -0.00001 0.00001 0.00002 0.00003 1.87937 A5 1.89151 0.00001 -0.00002 0.00003 0.00001 1.89152 A6 1.88253 0.00000 -0.00006 0.00004 -0.00002 1.88252 A7 1.98046 0.00001 0.00017 -0.00011 0.00006 1.98052 A8 1.92118 0.00002 0.00006 0.00007 0.00013 1.92132 A9 1.91881 -0.00002 -0.00004 0.00005 0.00002 1.91882 A10 1.89026 -0.00003 -0.00026 -0.00014 -0.00040 1.88986 A11 1.88438 0.00003 0.00021 0.00025 0.00046 1.88484 A12 1.86476 -0.00001 -0.00016 -0.00013 -0.00030 1.86446 A13 1.96311 -0.00002 0.00002 -0.00015 -0.00013 1.96298 A14 1.86153 0.00005 0.00008 0.00031 0.00039 1.86192 A15 1.89112 -0.00001 -0.00017 0.00013 -0.00004 1.89107 A16 1.93554 -0.00003 -0.00015 -0.00011 -0.00025 1.93529 A17 1.89963 0.00002 -0.00011 0.00011 0.00000 1.89963 A18 1.91191 -0.00001 0.00034 -0.00030 0.00004 1.91196 A19 1.92525 0.00001 -0.00002 0.00001 -0.00001 1.92525 A20 1.93713 0.00000 0.00022 -0.00024 -0.00002 1.93711 A21 1.94185 -0.00001 -0.00002 -0.00003 -0.00005 1.94180 A22 1.88523 0.00000 -0.00014 0.00008 -0.00007 1.88516 A23 1.89570 -0.00001 -0.00023 0.00007 -0.00016 1.89554 A24 1.87684 0.00001 0.00019 0.00012 0.00030 1.87714 A25 1.87924 -0.00002 -0.00009 -0.00010 -0.00018 1.87905 D1 3.13050 0.00000 -0.00067 -0.00127 -0.00194 3.12856 D2 -1.03125 -0.00002 -0.00085 -0.00147 -0.00231 -1.03356 D3 1.01838 -0.00003 -0.00103 -0.00156 -0.00259 1.01579 D4 -1.06143 0.00001 -0.00051 -0.00125 -0.00176 -1.06320 D5 1.06000 -0.00001 -0.00068 -0.00145 -0.00213 1.05787 D6 3.10963 -0.00002 -0.00087 -0.00154 -0.00241 3.10722 D7 1.02914 0.00001 -0.00071 -0.00111 -0.00182 1.02732 D8 -3.13261 -0.00001 -0.00088 -0.00131 -0.00219 -3.13480 D9 -1.08298 -0.00002 -0.00107 -0.00140 -0.00247 -1.08544 D10 3.09273 0.00001 0.00025 -0.00100 -0.00075 3.09198 D11 -1.06489 -0.00001 0.00014 -0.00101 -0.00088 -1.06577 D12 0.99199 0.00001 0.00049 -0.00113 -0.00064 0.99135 D13 0.95409 0.00000 0.00025 -0.00092 -0.00067 0.95342 D14 3.07966 -0.00002 0.00013 -0.00093 -0.00080 3.07886 D15 -1.14664 0.00000 0.00049 -0.00105 -0.00057 -1.14721 D16 -1.05909 0.00001 0.00047 -0.00083 -0.00036 -1.05945 D17 1.06647 -0.00001 0.00035 -0.00084 -0.00049 1.06599 D18 3.12336 0.00001 0.00071 -0.00096 -0.00025 3.12311 D19 1.03696 0.00001 -0.00080 0.00036 -0.00044 1.03652 D20 3.12582 0.00001 -0.00085 0.00031 -0.00054 3.12528 D21 -1.06812 0.00002 -0.00049 0.00028 -0.00021 -1.06833 D22 -1.04599 -0.00002 -0.00081 0.00013 -0.00068 -1.04667 D23 1.04287 -0.00002 -0.00087 0.00008 -0.00078 1.04209 D24 3.13212 -0.00001 -0.00050 0.00006 -0.00044 3.13167 D25 3.13278 0.00000 -0.00108 0.00050 -0.00058 3.13220 D26 -1.06155 0.00000 -0.00113 0.00045 -0.00068 -1.06222 D27 1.02770 0.00001 -0.00076 0.00042 -0.00034 1.02736 D28 3.10138 -0.00001 -0.00342 -0.00136 -0.00477 3.09660 D29 -1.03889 -0.00002 -0.00343 -0.00140 -0.00483 -1.04372 D30 1.05823 -0.00002 -0.00343 -0.00153 -0.00496 1.05327 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-2.775942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018320 -0.000521 0.003323 2 6 0 0.017042 -0.011531 1.534596 3 6 0 1.418754 0.026777 2.145331 4 6 0 1.389207 0.085082 3.673961 5 1 0 0.868034 -0.790167 4.077960 6 1 0 2.406476 0.094982 4.086849 7 1 0 0.880063 0.989429 4.027484 8 8 0 2.096611 -1.150158 1.692497 9 1 0 3.001832 -1.119733 2.038452 10 1 0 1.939872 0.923237 1.764111 11 1 0 -0.549110 0.848059 1.917409 12 1 0 -0.488734 -0.914614 1.902309 13 1 0 -1.003065 -0.042127 -0.391517 14 1 0 0.488826 0.911719 -0.384924 15 1 0 0.574292 -0.857198 -0.387761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531313 0.000000 3 C 2.559327 1.529464 0.000000 4 C 3.919215 2.543434 1.530027 0.000000 5 H 4.236534 2.792698 2.169273 1.095854 0.000000 6 H 4.731553 3.497819 2.179390 1.097912 1.774929 7 H 4.232785 2.821563 2.181602 1.096380 1.780352 8 O 2.914493 2.376133 1.431686 2.439761 2.707291 9 H 3.780969 3.223500 1.957561 2.593651 2.970067 10 H 2.765152 2.150290 1.104778 2.157143 3.072212 11 H 2.169282 1.098166 2.144514 2.724828 3.059422 12 H 2.167675 1.098445 2.140978 2.768539 2.567054 13 H 1.095836 2.179785 3.507927 4.718820 4.902734 14 H 1.097403 2.181634 2.837266 4.238935 4.791404 15 H 1.093594 2.172818 2.812665 4.248478 4.475873 6 7 8 9 10 6 H 0.000000 7 H 1.770168 0.000000 8 O 2.716489 3.392636 0.000000 9 H 2.454774 3.592591 0.969554 0.000000 10 H 2.509749 2.500087 2.080543 2.318782 0.000000 11 H 3.742872 2.552438 3.323145 4.061532 2.494832 12 H 3.764803 3.164704 2.604517 3.499237 3.048758 13 H 5.630234 4.913028 3.896003 4.806785 3.773531 14 H 4.933680 4.430400 3.339459 4.039152 2.593071 15 H 4.928051 4.795614 2.594370 3.442148 3.108908 11 12 13 14 15 11 H 0.000000 12 H 1.763771 0.000000 13 H 2.515878 2.507470 0.000000 14 H 2.526282 3.085863 1.770764 0.000000 15 H 3.079568 2.525419 1.775503 1.770983 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069047 -0.030432 0.109413 2 6 0 -0.735850 -0.686758 -0.260371 3 6 0 0.480469 0.033131 0.324085 4 6 0 1.794336 -0.680261 -0.001197 5 1 0 1.931196 -0.749169 -1.086286 6 1 0 2.651463 -0.134908 0.415137 7 1 0 1.811271 -1.692972 0.418542 8 8 0 0.472205 1.358889 -0.216304 9 1 0 1.215247 1.841609 0.177276 10 1 0 0.362441 0.080547 1.421516 11 1 0 -0.719265 -1.728478 0.086777 12 1 0 -0.621767 -0.713718 -1.352543 13 1 0 -2.911016 -0.569174 -0.339700 14 1 0 -2.218701 -0.024895 1.196550 15 1 0 -2.097953 1.005971 -0.238413 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0910277 3.4268309 2.6607854 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0066351843 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000031 0.000090 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.667138304 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000008008 0.000011460 -0.000002725 2 6 0.000035944 -0.000025098 -0.000020011 3 6 -0.000064520 0.000062524 0.000036612 4 6 0.000016147 -0.000011246 0.000008632 5 1 -0.000000849 0.000002912 -0.000004629 6 1 -0.000005185 0.000003904 0.000008418 7 1 -0.000003498 0.000002259 -0.000001344 8 8 0.000021427 -0.000040048 -0.000019905 9 1 0.000003493 0.000010026 0.000005558 10 1 0.000005421 -0.000016116 -0.000006087 11 1 -0.000003768 0.000009482 0.000006331 12 1 -0.000004431 0.000009551 -0.000007271 13 1 0.000005041 -0.000010119 -0.000007340 14 1 -0.000006198 -0.000002145 -0.000000464 15 1 0.000008985 -0.000007346 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064520 RMS 0.000018960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044810 RMS 0.000008344 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.17D-07 DEPred=-2.78D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00303 0.00366 0.00373 0.03462 Eigenvalues --- 0.04701 0.04876 0.05453 0.05514 0.05544 Eigenvalues --- 0.05588 0.06292 0.07482 0.08580 0.12168 Eigenvalues --- 0.15535 0.15994 0.16000 0.16028 0.16057 Eigenvalues --- 0.16195 0.16506 0.18521 0.20674 0.22447 Eigenvalues --- 0.29372 0.29508 0.30790 0.33533 0.33766 Eigenvalues --- 0.33924 0.34038 0.34097 0.34153 0.34224 Eigenvalues --- 0.34353 0.34574 0.42398 0.53405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26943844D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15966 -0.07020 -0.23461 0.14501 0.00013 Iteration 1 RMS(Cart)= 0.00046832 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 0.00000 -0.00004 0.00003 0.00000 2.89376 R2 2.07083 0.00000 -0.00003 0.00002 0.00000 2.07083 R3 2.07379 0.00000 0.00001 -0.00003 -0.00001 2.07378 R4 2.06659 0.00001 0.00002 0.00000 0.00002 2.06661 R5 2.89027 -0.00001 -0.00006 -0.00001 -0.00007 2.89020 R6 2.07523 0.00001 0.00003 0.00002 0.00005 2.07528 R7 2.07576 -0.00001 0.00000 -0.00003 -0.00002 2.07574 R8 2.89133 0.00001 0.00007 -0.00005 0.00002 2.89135 R9 2.70549 0.00004 0.00012 0.00007 0.00019 2.70568 R10 2.08773 -0.00001 -0.00001 -0.00002 -0.00004 2.08769 R11 2.07086 0.00000 0.00002 -0.00003 -0.00001 2.07085 R12 2.07475 0.00000 -0.00002 0.00001 -0.00001 2.07474 R13 2.07186 0.00000 0.00000 0.00001 0.00001 2.07187 R14 1.83219 0.00000 0.00000 0.00000 0.00000 1.83220 A1 1.93826 0.00001 0.00003 0.00002 0.00005 1.93831 A2 1.93919 0.00000 0.00005 0.00000 0.00005 1.93924 A3 1.93093 -0.00001 -0.00009 -0.00002 -0.00011 1.93081 A4 1.87937 0.00000 0.00001 -0.00001 0.00000 1.87938 A5 1.89152 0.00000 -0.00001 -0.00002 -0.00003 1.89149 A6 1.88252 0.00000 0.00000 0.00003 0.00003 1.88255 A7 1.98052 0.00001 0.00003 0.00005 0.00008 1.98060 A8 1.92132 0.00000 0.00004 0.00002 0.00006 1.92138 A9 1.91882 -0.00001 -0.00002 -0.00005 -0.00007 1.91876 A10 1.88986 -0.00001 -0.00017 0.00010 -0.00006 1.88980 A11 1.88484 0.00000 0.00019 -0.00013 0.00005 1.88489 A12 1.86446 0.00000 -0.00008 0.00000 -0.00008 1.86438 A13 1.96298 0.00002 0.00004 0.00009 0.00012 1.96310 A14 1.86192 -0.00001 0.00005 -0.00006 0.00000 1.86192 A15 1.89107 0.00000 0.00002 0.00000 0.00001 1.89109 A16 1.93529 -0.00001 -0.00008 0.00000 -0.00008 1.93521 A17 1.89963 0.00000 0.00006 0.00003 0.00008 1.89971 A18 1.91196 0.00000 -0.00009 -0.00006 -0.00015 1.91181 A19 1.92525 -0.00001 0.00002 -0.00007 -0.00005 1.92519 A20 1.93711 0.00001 0.00006 -0.00001 0.00006 1.93717 A21 1.94180 0.00000 -0.00006 0.00004 -0.00001 1.94179 A22 1.88516 0.00000 -0.00003 0.00003 0.00000 1.88516 A23 1.89554 0.00000 -0.00007 0.00006 -0.00001 1.89554 A24 1.87714 0.00000 0.00007 -0.00005 0.00002 1.87716 A25 1.87905 -0.00001 -0.00013 0.00002 -0.00011 1.87894 D1 3.12856 0.00000 -0.00069 -0.00055 -0.00124 3.12732 D2 -1.03356 0.00000 -0.00085 -0.00037 -0.00122 -1.03478 D3 1.01579 -0.00001 -0.00094 -0.00038 -0.00132 1.01448 D4 -1.06320 0.00000 -0.00061 -0.00056 -0.00117 -1.06436 D5 1.05787 0.00000 -0.00077 -0.00037 -0.00114 1.05672 D6 3.10722 0.00000 -0.00086 -0.00039 -0.00125 3.10598 D7 1.02732 0.00000 -0.00064 -0.00053 -0.00116 1.02616 D8 -3.13480 0.00000 -0.00080 -0.00034 -0.00114 -3.13594 D9 -1.08544 0.00000 -0.00089 -0.00036 -0.00124 -1.08669 D10 3.09198 0.00001 0.00023 0.00007 0.00030 3.09228 D11 -1.06577 0.00001 0.00019 0.00009 0.00028 -1.06549 D12 0.99135 0.00000 0.00012 -0.00001 0.00011 0.99146 D13 0.95342 0.00000 0.00028 -0.00006 0.00021 0.95363 D14 3.07886 0.00000 0.00024 -0.00005 0.00019 3.07905 D15 -1.14721 -0.00001 0.00017 -0.00015 0.00002 -1.14718 D16 -1.05945 0.00001 0.00036 -0.00005 0.00031 -1.05914 D17 1.06599 0.00000 0.00033 -0.00004 0.00029 1.06627 D18 3.12311 -0.00001 0.00026 -0.00013 0.00012 3.12323 D19 1.03652 0.00000 -0.00030 0.00021 -0.00009 1.03643 D20 3.12528 0.00000 -0.00028 0.00019 -0.00009 3.12519 D21 -1.06833 0.00000 -0.00019 0.00015 -0.00003 -1.06836 D22 -1.04667 0.00000 -0.00033 0.00022 -0.00011 -1.04678 D23 1.04209 0.00000 -0.00032 0.00020 -0.00011 1.04198 D24 3.13167 0.00000 -0.00022 0.00017 -0.00006 3.13162 D25 3.13220 0.00000 -0.00021 0.00027 0.00006 3.13226 D26 -1.06222 0.00001 -0.00019 0.00026 0.00006 -1.06216 D27 1.02736 0.00001 -0.00010 0.00022 0.00012 1.02747 D28 3.09660 -0.00001 -0.00051 -0.00026 -0.00077 3.09583 D29 -1.04372 0.00001 -0.00048 -0.00019 -0.00067 -1.04439 D30 1.05327 0.00000 -0.00051 -0.00020 -0.00071 1.05256 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-3.402884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018342 -0.000563 0.003304 2 6 0 0.017054 -0.011268 1.534577 3 6 0 1.418688 0.026791 2.145413 4 6 0 1.389217 0.084977 3.674060 5 1 0 0.867848 -0.790197 4.077951 6 1 0 2.406475 0.094608 4.086963 7 1 0 0.880247 0.989394 4.027665 8 8 0 2.096446 -1.150302 1.692531 9 1 0 3.001837 -1.119599 2.038021 10 1 0 1.940036 0.923082 1.764167 11 1 0 -0.548895 0.848535 1.917289 12 1 0 -0.489039 -0.914115 1.902395 13 1 0 -1.002974 -0.043246 -0.391593 14 1 0 0.488016 0.912000 -0.385171 15 1 0 0.575121 -0.856862 -0.387491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531311 0.000000 3 C 2.559364 1.529428 0.000000 4 C 3.919319 2.543517 1.530038 0.000000 5 H 4.236500 2.792728 2.169239 1.095848 0.000000 6 H 4.731649 3.497887 2.179435 1.097905 1.774918 7 H 4.233009 2.821686 2.181604 1.096384 1.780345 8 O 2.914430 2.376178 1.431784 2.439783 2.707279 9 H 3.780682 3.223474 1.957576 2.593871 2.970477 10 H 2.765261 2.150253 1.104758 2.157200 3.072216 11 H 2.169346 1.098193 2.144455 2.724985 3.059586 12 H 2.167616 1.098432 2.140978 2.768542 2.567010 13 H 1.095834 2.179819 3.507955 4.718956 4.902523 14 H 1.097395 2.181665 2.837887 4.239515 4.791785 15 H 1.093605 2.172744 2.812126 4.248059 4.475523 6 7 8 9 10 6 H 0.000000 7 H 1.770178 0.000000 8 O 2.716473 3.392682 0.000000 9 H 2.454978 3.592726 0.969556 0.000000 10 H 2.509843 2.500194 2.080509 2.318397 0.000000 11 H 3.743007 2.552641 3.323206 4.061506 2.494752 12 H 3.764818 3.164658 2.604719 3.499548 3.048739 13 H 5.630347 4.913522 3.895581 4.806253 3.773911 14 H 4.934430 4.430909 3.340207 4.039623 2.593866 15 H 4.927463 4.795348 2.593651 3.441088 3.108187 11 12 13 14 15 11 H 0.000000 12 H 1.763729 0.000000 13 H 2.516425 2.506975 0.000000 14 H 2.525972 3.085821 1.770759 0.000000 15 H 3.079578 2.525727 1.775492 1.771007 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069059 -0.030434 0.109339 2 6 0 -0.735846 -0.686861 -0.260200 3 6 0 0.480489 0.033055 0.324094 4 6 0 1.794448 -0.680155 -0.001264 5 1 0 1.931158 -0.749101 -1.086363 6 1 0 2.651561 -0.134676 0.414915 7 1 0 1.811553 -1.692850 0.418515 8 8 0 0.472119 1.358895 -0.216354 9 1 0 1.214796 1.841776 0.177722 10 1 0 0.362515 0.080643 1.421503 11 1 0 -0.719239 -1.728537 0.087163 12 1 0 -0.621794 -0.714125 -1.352355 13 1 0 -2.910960 -0.568502 -0.340704 14 1 0 -2.219376 -0.025669 1.196381 15 1 0 -2.097357 1.006243 -0.237751 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0910763 3.4267492 2.6607049 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0048413479 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000006 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.667138339 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 0.000006340 0.000002320 -0.000004271 2 6 -0.000001872 -0.000006988 -0.000002062 3 6 -0.000008705 0.000017576 0.000012336 4 6 -0.000003342 -0.000004147 -0.000004518 5 1 -0.000001307 0.000000649 -0.000001553 6 1 -0.000002463 0.000005075 0.000003129 7 1 -0.000002376 0.000001423 -0.000000191 8 8 0.000003596 -0.000005548 -0.000001275 9 1 0.000002076 0.000002402 0.000005068 10 1 0.000003978 -0.000002647 -0.000000967 11 1 -0.000001289 -0.000001568 -0.000004621 12 1 -0.000000114 -0.000002666 -0.000001343 13 1 0.000002666 -0.000003758 -0.000001325 14 1 -0.000000141 -0.000000477 -0.000000990 15 1 0.000002954 -0.000001647 0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017576 RMS 0.000004574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007856 RMS 0.000001867 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.55D-08 DEPred=-3.40D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00285 0.00375 0.00388 0.03483 Eigenvalues --- 0.04612 0.04931 0.05493 0.05524 0.05588 Eigenvalues --- 0.05619 0.05958 0.07506 0.08555 0.12365 Eigenvalues --- 0.15487 0.15996 0.16005 0.16009 0.16134 Eigenvalues --- 0.16202 0.16517 0.18486 0.20784 0.22493 Eigenvalues --- 0.29419 0.30026 0.30702 0.33544 0.33786 Eigenvalues --- 0.33944 0.33996 0.34099 0.34106 0.34249 Eigenvalues --- 0.34373 0.34478 0.41992 0.53328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.22540095D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.13011 -0.11666 -0.04625 0.04927 -0.01648 Iteration 1 RMS(Cart)= 0.00013392 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 0.00000 0.00000 0.00000 0.00000 2.89376 R2 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R3 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 R4 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R5 2.89020 0.00000 -0.00001 0.00002 0.00001 2.89021 R6 2.07528 0.00000 0.00001 -0.00001 0.00000 2.07528 R7 2.07574 0.00000 -0.00001 0.00001 0.00000 2.07574 R8 2.89135 -0.00001 -0.00001 -0.00001 -0.00002 2.89133 R9 2.70568 0.00001 0.00003 0.00001 0.00004 2.70572 R10 2.08769 0.00000 -0.00001 0.00000 0.00000 2.08769 R11 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R12 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R13 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R14 1.83220 0.00000 0.00000 0.00000 0.00000 1.83220 A1 1.93831 0.00000 0.00000 -0.00001 -0.00002 1.93829 A2 1.93924 0.00000 0.00001 0.00001 0.00002 1.93926 A3 1.93081 0.00000 -0.00001 -0.00002 -0.00003 1.93079 A4 1.87938 0.00000 0.00000 0.00000 0.00000 1.87938 A5 1.89149 0.00000 0.00000 0.00000 0.00000 1.89149 A6 1.88255 0.00000 0.00001 0.00002 0.00003 1.88258 A7 1.98060 0.00000 0.00001 0.00000 0.00001 1.98061 A8 1.92138 0.00000 0.00000 -0.00003 -0.00003 1.92135 A9 1.91876 0.00000 -0.00001 0.00001 0.00001 1.91876 A10 1.88980 0.00000 0.00000 0.00001 0.00000 1.88980 A11 1.88489 0.00000 0.00001 0.00001 0.00001 1.88491 A12 1.86438 0.00000 -0.00001 0.00001 0.00000 1.86438 A13 1.96310 0.00000 0.00001 0.00002 0.00002 1.96312 A14 1.86192 0.00000 0.00001 -0.00003 -0.00002 1.86189 A15 1.89109 0.00000 0.00000 0.00004 0.00004 1.89113 A16 1.93521 0.00000 0.00000 -0.00003 -0.00004 1.93517 A17 1.89971 0.00000 0.00001 0.00002 0.00003 1.89974 A18 1.91181 0.00000 -0.00002 -0.00001 -0.00004 1.91177 A19 1.92519 0.00000 -0.00001 0.00000 -0.00001 1.92518 A20 1.93717 0.00000 0.00000 0.00001 0.00001 1.93717 A21 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 A22 1.88516 0.00000 0.00001 0.00000 0.00001 1.88517 A23 1.89554 0.00000 0.00001 0.00001 0.00001 1.89555 A24 1.87716 0.00000 0.00000 -0.00002 -0.00002 1.87714 A25 1.87894 0.00000 -0.00001 -0.00001 -0.00001 1.87893 D1 3.12732 0.00000 -0.00017 -0.00004 -0.00021 3.12712 D2 -1.03478 0.00000 -0.00017 -0.00005 -0.00022 -1.03499 D3 1.01448 0.00000 -0.00018 -0.00005 -0.00023 1.01425 D4 -1.06436 0.00000 -0.00017 -0.00004 -0.00020 -1.06457 D5 1.05672 0.00000 -0.00016 -0.00005 -0.00021 1.05651 D6 3.10598 0.00000 -0.00017 -0.00005 -0.00023 3.10575 D7 1.02616 0.00000 -0.00016 -0.00002 -0.00017 1.02598 D8 -3.13594 0.00000 -0.00015 -0.00003 -0.00018 -3.13613 D9 -1.08669 0.00000 -0.00016 -0.00003 -0.00020 -1.08688 D10 3.09228 0.00000 0.00001 -0.00013 -0.00012 3.09216 D11 -1.06549 0.00000 0.00001 -0.00018 -0.00017 -1.06566 D12 0.99146 0.00000 -0.00001 -0.00019 -0.00020 0.99126 D13 0.95363 0.00000 0.00000 -0.00009 -0.00010 0.95354 D14 3.07905 0.00000 0.00001 -0.00015 -0.00014 3.07891 D15 -1.14718 0.00000 -0.00002 -0.00016 -0.00018 -1.14736 D16 -1.05914 0.00000 0.00001 -0.00011 -0.00010 -1.05924 D17 1.06627 0.00000 0.00001 -0.00016 -0.00015 1.06612 D18 3.12323 0.00000 -0.00001 -0.00018 -0.00018 3.12304 D19 1.03643 0.00000 0.00003 0.00001 0.00004 1.03647 D20 3.12519 0.00000 0.00004 0.00002 0.00005 3.12524 D21 -1.06836 0.00000 0.00003 0.00000 0.00004 -1.06833 D22 -1.04678 0.00000 0.00002 0.00007 0.00008 -1.04670 D23 1.04198 0.00000 0.00002 0.00007 0.00009 1.04208 D24 3.13162 0.00000 0.00002 0.00006 0.00007 3.13169 D25 3.13226 0.00000 0.00005 0.00009 0.00014 3.13240 D26 -1.06216 0.00000 0.00005 0.00010 0.00014 -1.06201 D27 1.02747 0.00000 0.00004 0.00008 0.00013 1.02760 D28 3.09583 0.00000 0.00015 -0.00004 0.00011 3.09594 D29 -1.04439 0.00000 0.00016 -0.00006 0.00010 -1.04429 D30 1.05256 0.00000 0.00015 -0.00006 0.00009 1.05265 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.949380D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.53 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4318 -DE/DX = 0.0 ! ! R10 R(3,10) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.057 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1102 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6275 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.6805 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.3747 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.8621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4803 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0868 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.9368 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.2775 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9965 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4774 -DE/DX = 0.0 ! ! A14 A(2,3,8) 106.68 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3513 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.8793 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.8455 -DE/DX = 0.0 ! ! A18 A(8,3,10) 109.5386 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3054 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9914 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2561 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.0119 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.6062 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5535 -DE/DX = 0.0 ! ! A25 A(3,8,9) 107.6555 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.1823 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -59.2885 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.1252 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -60.9835 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 60.5457 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 177.9593 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.7946 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -179.6762 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.2626 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.1746 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -61.0482 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 56.8066 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 54.6392 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 176.4165 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -65.7288 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.6842 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 61.093 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 178.9478 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 59.3829 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 179.0602 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -61.2126 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -59.9761 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 59.7011 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 179.4284 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.4655 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) -60.8573 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) 58.87 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 177.3779 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -59.8391 -DE/DX = 0.0 ! ! D30 D(10,3,8,9) 60.3073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018342 -0.000563 0.003304 2 6 0 0.017054 -0.011268 1.534577 3 6 0 1.418688 0.026791 2.145413 4 6 0 1.389217 0.084977 3.674060 5 1 0 0.867848 -0.790197 4.077951 6 1 0 2.406475 0.094608 4.086963 7 1 0 0.880247 0.989394 4.027665 8 8 0 2.096446 -1.150302 1.692531 9 1 0 3.001837 -1.119599 2.038021 10 1 0 1.940036 0.923082 1.764167 11 1 0 -0.548895 0.848535 1.917289 12 1 0 -0.489039 -0.914115 1.902395 13 1 0 -1.002974 -0.043246 -0.391593 14 1 0 0.488016 0.912000 -0.385171 15 1 0 0.575121 -0.856862 -0.387491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531311 0.000000 3 C 2.559364 1.529428 0.000000 4 C 3.919319 2.543517 1.530038 0.000000 5 H 4.236500 2.792728 2.169239 1.095848 0.000000 6 H 4.731649 3.497887 2.179435 1.097905 1.774918 7 H 4.233009 2.821686 2.181604 1.096384 1.780345 8 O 2.914430 2.376178 1.431784 2.439783 2.707279 9 H 3.780682 3.223474 1.957576 2.593871 2.970477 10 H 2.765261 2.150253 1.104758 2.157200 3.072216 11 H 2.169346 1.098193 2.144455 2.724985 3.059586 12 H 2.167616 1.098432 2.140978 2.768542 2.567010 13 H 1.095834 2.179819 3.507955 4.718956 4.902523 14 H 1.097395 2.181665 2.837887 4.239515 4.791785 15 H 1.093605 2.172744 2.812126 4.248059 4.475523 6 7 8 9 10 6 H 0.000000 7 H 1.770178 0.000000 8 O 2.716473 3.392682 0.000000 9 H 2.454978 3.592726 0.969556 0.000000 10 H 2.509843 2.500194 2.080509 2.318397 0.000000 11 H 3.743007 2.552641 3.323206 4.061506 2.494752 12 H 3.764818 3.164658 2.604719 3.499548 3.048739 13 H 5.630347 4.913522 3.895581 4.806253 3.773911 14 H 4.934430 4.430909 3.340207 4.039623 2.593866 15 H 4.927463 4.795348 2.593651 3.441088 3.108187 11 12 13 14 15 11 H 0.000000 12 H 1.763729 0.000000 13 H 2.516425 2.506975 0.000000 14 H 2.525972 3.085821 1.770759 0.000000 15 H 3.079578 2.525727 1.775492 1.771007 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069059 -0.030434 0.109339 2 6 0 -0.735846 -0.686861 -0.260200 3 6 0 0.480489 0.033055 0.324094 4 6 0 1.794448 -0.680155 -0.001264 5 1 0 1.931158 -0.749101 -1.086363 6 1 0 2.651561 -0.134676 0.414915 7 1 0 1.811553 -1.692850 0.418515 8 8 0 0.472119 1.358895 -0.216354 9 1 0 1.214796 1.841776 0.177722 10 1 0 0.362515 0.080643 1.421503 11 1 0 -0.719239 -1.728537 0.087163 12 1 0 -0.621794 -0.714125 -1.352355 13 1 0 -2.910960 -0.568502 -0.340704 14 1 0 -2.219376 -0.025669 1.196381 15 1 0 -2.097357 1.006243 -0.237751 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0910763 3.4267492 2.6607049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13648 -10.23060 -10.17527 -10.17510 -10.16460 Alpha occ. eigenvalues -- -1.00934 -0.77867 -0.71994 -0.63147 -0.57013 Alpha occ. eigenvalues -- -0.50993 -0.44067 -0.42895 -0.41574 -0.39958 Alpha occ. eigenvalues -- -0.37336 -0.34785 -0.34248 -0.33287 -0.30954 Alpha occ. eigenvalues -- -0.26109 Alpha virt. eigenvalues -- 0.07130 0.12117 0.12541 0.14046 0.14940 Alpha virt. eigenvalues -- 0.17493 0.18010 0.18557 0.18904 0.20593 Alpha virt. eigenvalues -- 0.24345 0.24824 0.26198 0.26485 0.49927 Alpha virt. eigenvalues -- 0.51526 0.55267 0.57679 0.58559 0.60464 Alpha virt. eigenvalues -- 0.64177 0.64612 0.70750 0.75286 0.77931 Alpha virt. eigenvalues -- 0.81842 0.85207 0.86194 0.89039 0.90797 Alpha virt. eigenvalues -- 0.91603 0.92470 0.93380 0.94989 0.96468 Alpha virt. eigenvalues -- 0.97861 0.99556 1.04682 1.06659 1.20233 Alpha virt. eigenvalues -- 1.31154 1.38575 1.40864 1.51213 1.57278 Alpha virt. eigenvalues -- 1.62009 1.71172 1.77388 1.78394 1.85612 Alpha virt. eigenvalues -- 1.88741 1.90597 1.94784 2.01077 2.01517 Alpha virt. eigenvalues -- 2.08527 2.17249 2.18774 2.24403 2.26056 Alpha virt. eigenvalues -- 2.32037 2.38122 2.40662 2.45722 2.55318 Alpha virt. eigenvalues -- 2.58476 2.67803 2.76978 2.88779 3.75757 Alpha virt. eigenvalues -- 4.15691 4.25494 4.39344 4.54594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062523 0.371435 -0.036044 0.005152 -0.000025 -0.000169 2 C 0.371435 5.012813 0.390532 -0.046996 -0.008570 0.004975 3 C -0.036044 0.390532 4.699622 0.365700 -0.028624 -0.027319 4 C 0.005152 -0.046996 0.365700 5.192409 0.365522 0.362339 5 H -0.000025 -0.008570 -0.028624 0.365522 0.561208 -0.032164 6 H -0.000169 0.004975 -0.027319 0.362339 -0.032164 0.591747 7 H -0.000146 -0.002248 -0.022061 0.342369 -0.025983 -0.028941 8 O -0.001948 -0.058188 0.244129 -0.048352 0.002068 -0.001625 9 H 0.000070 0.008072 -0.023566 -0.003648 -0.000627 0.005165 10 H -0.007303 -0.055439 0.367534 -0.066006 0.006329 -0.004430 11 H -0.037248 0.365556 -0.036520 -0.002141 0.000154 -0.000026 12 H -0.038252 0.364619 -0.033782 -0.008318 0.005985 -0.000096 13 H 0.371507 -0.028730 0.004207 -0.000123 0.000000 0.000002 14 H 0.375296 -0.036126 -0.004485 0.000000 0.000010 0.000001 15 H 0.380643 -0.033623 -0.007469 0.000263 0.000006 0.000000 7 8 9 10 11 12 1 C -0.000146 -0.001948 0.000070 -0.007303 -0.037248 -0.038252 2 C -0.002248 -0.058188 0.008072 -0.055439 0.365556 0.364619 3 C -0.022061 0.244129 -0.023566 0.367534 -0.036520 -0.033782 4 C 0.342369 -0.048352 -0.003648 -0.066006 -0.002141 -0.008318 5 H -0.025983 0.002068 -0.000627 0.006329 0.000154 0.005985 6 H -0.028941 -0.001625 0.005165 -0.004430 -0.000026 -0.000096 7 H 0.586654 0.003763 -0.000132 0.001944 0.002666 0.000340 8 O 0.003763 8.283383 0.229386 -0.041495 0.003370 0.000764 9 H -0.000132 0.229386 0.404802 -0.004965 -0.000317 -0.000148 10 H 0.001944 -0.041495 -0.004965 0.685360 -0.000429 0.007200 11 H 0.002666 0.003370 -0.000317 -0.000429 0.614059 -0.034640 12 H 0.000340 0.000764 -0.000148 0.007200 -0.034640 0.597880 13 H -0.000006 0.000112 0.000006 -0.000085 -0.003074 -0.003154 14 H 0.000003 -0.000290 -0.000040 0.005689 -0.004133 0.005186 15 H -0.000010 0.009618 -0.000466 0.000122 0.005029 -0.003507 13 14 15 1 C 0.371507 0.375296 0.380643 2 C -0.028730 -0.036126 -0.033623 3 C 0.004207 -0.004485 -0.007469 4 C -0.000123 0.000000 0.000263 5 H 0.000000 0.000010 0.000006 6 H 0.000002 0.000001 0.000000 7 H -0.000006 0.000003 -0.000010 8 O 0.000112 -0.000290 0.009618 9 H 0.000006 -0.000040 -0.000466 10 H -0.000085 0.005689 0.000122 11 H -0.003074 -0.004133 0.005029 12 H -0.003154 0.005186 -0.003507 13 H 0.583996 -0.032408 -0.029934 14 H -0.032408 0.586820 -0.030055 15 H -0.029934 -0.030055 0.540340 Mulliken charges: 1 1 C -0.445491 2 C -0.248084 3 C 0.148146 4 C -0.458170 5 H 0.154711 6 H 0.130541 7 H 0.141788 8 O -0.624695 9 H 0.386407 10 H 0.105973 11 H 0.127692 12 H 0.139923 13 H 0.137683 14 H 0.134533 15 H 0.169042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004234 2 C 0.019532 3 C 0.254119 4 C -0.031130 8 O -0.238287 Electronic spatial extent (au): = 523.2902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1022 Y= -0.4352 Z= 0.9335 Tot= 1.5085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4094 YY= -32.4741 ZZ= -33.0912 XY= 2.3511 XZ= 1.0201 YZ= 1.4876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9155 YY= -0.1492 ZZ= -0.7663 XY= 2.3511 XZ= 1.0201 YZ= 1.4876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8473 YYY= 9.5332 ZZZ= -0.8747 XYY= 5.9024 XXY= 6.5555 XXZ= 0.0791 XZZ= 0.8121 YZZ= 1.5334 YYZ= 2.5099 XYZ= 1.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.9492 YYYY= -157.0979 ZZZZ= -69.7683 XXXY= 14.3667 XXXZ= 4.2500 YYYX= 14.4159 YYYZ= 0.8659 ZZZX= -1.7174 ZZZY= 0.6142 XXYY= -95.6733 XXZZ= -86.9169 YYZZ= -41.2775 XXYZ= 1.7198 YYXZ= 3.3089 ZZXY= 1.2300 N-N= 1.930048413479D+02 E-N=-9.294851071963D+02 KE= 2.314470062897D+02 B after Tr= 0.007020 -0.001748 -0.001343 Rot= 0.999966 -0.003591 -0.000355 -0.007410 Ang= -0.94 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53131078 B2=1.52942757 B3=1.53003756 B4=1.09584815 B5=1.09790478 B6=1.09638443 B7=1.43178427 B8=0.96955617 B9=1.1047579 B10=1.09819268 B11=1.09843189 B12=1.09583435 B13=1.09739543 B14=1.09360504 A1=113.48027138 A2=112.47742895 A3=110.30536735 A4=110.99139342 A5=111.25614579 A6=106.67999491 A7=107.65546317 A8=108.35134136 A9=110.08682765 A10=109.93679136 A11=111.05698805 A12=111.11019103 A13=110.62754585 D1=177.17458985 D2=59.38292964 D3=179.06015072 D4=-61.21260122 D5=-61.04815672 D6=177.37789723 D7=56.80658605 D8=121.52920413 D9=-121.05715761 D10=179.18232928 D11=-60.98350158 D12=58.79455149 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\05-Jul-20 13\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10O 2-butanol\\ 0,1\C,0.0226373114,0.001225495,0.0011373389\C,0.0213485563,-0.00948010 84,1.5324101535\C,1.4229832989,0.0285793248,2.1432458316\C,1.393512177 8,0.0867647497,3.6718925687\H,0.8721428161,-0.7884088333,4.0757840858\ H,2.4107698544,0.0963962171,4.0847956541\H,0.8845417443,0.9911824962,4 .02549751\O,2.1007409148,-1.1485140303,1.6903638883\H,3.0061321213,-1. 1178108393,2.0358537407\H,1.9443314642,0.9248705891,1.762000414\H,-0.5 44600416,0.8503226177,1.9151217894\H,-0.4847438915,-0.9123271883,1.900 2283106\H,-0.9986792151,-0.0414574952,-0.3937596676\H,0.4923106581,0.9 137880935,-0.3873381125\H,0.5794162408,-0.8550735674,-0.3896581745\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-233.6671383\RMSD=5.771e-09\RMSF=4 .574e-06\Dipole=0.271961,0.3806596,0.3652204\Quadrupole=2.3484425,-1.4 116706,-0.936772,-0.0799203,0.9294071,-0.4370079\PG=C01 [X(C4H10O1)]\\ @ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 50.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 5 18:03:07 2013. 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: "/tmp/webmo-5066/163579/Gau-31295.chk" ---------------- C4H10O 2-butanol ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0183423461,-0.0005626036,0.0033044103 C,0,0.017053591,-0.011268207,1.534577225 C,0,1.4186883336,0.0267912262,2.145412903 C,0,1.3892172125,0.0849766511,3.6740596401 H,0,0.8678478508,-0.7901969319,4.0779511572 H,0,2.4064748891,0.0946081185,4.0869627256 H,0,0.880246779,0.9893943977,4.0276645815 O,0,2.0964459495,-1.1503021289,1.6925309597 H,0,3.001837156,-1.1195989379,2.0380208121 H,0,1.9400364989,0.9230824905,1.7641674854 H,0,-0.5488953813,0.8485345191,1.9172888608 H,0,-0.4890388568,-0.9141152868,1.902395382 H,0,-1.0029741803,-0.0432455938,-0.3915925961 H,0,0.4880156929,0.9119999949,-0.3851710411 H,0,0.5751212755,-0.856861666,-0.3874911031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5294 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.53 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4318 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.1048 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(8,9) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.057 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.1102 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6275 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.6805 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.3747 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.8621 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4803 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.0868 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.9368 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.2775 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 107.9965 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.821 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.4774 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 106.68 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 108.3513 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.8793 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.8455 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 109.5386 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.3054 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.9914 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.2561 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.0119 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.6062 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.5535 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 107.6555 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.1823 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -59.2885 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 58.1252 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -60.9835 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 60.5457 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 177.9593 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 58.7946 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -179.6762 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -62.2626 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.1746 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -61.0482 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 56.8066 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 54.6392 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 176.4165 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -65.7288 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -60.6842 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,8) 61.093 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) 178.9478 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 59.3829 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 179.0602 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) -61.2126 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -59.9761 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 59.7011 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) 179.4284 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.4655 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) -60.8573 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,7) 58.87 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) 177.3779 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) -59.8391 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,9) 60.3073 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 0.018342 -0.000563 0.003304 2 6 0 0.017054 -0.011268 1.534577 3 6 0 1.418688 0.026791 2.145413 4 6 0 1.389217 0.084977 3.674060 5 1 0 0.867848 -0.790197 4.077951 6 1 0 2.406475 0.094608 4.086963 7 1 0 0.880247 0.989394 4.027665 8 8 0 2.096446 -1.150302 1.692531 9 1 0 3.001837 -1.119599 2.038021 10 1 0 1.940036 0.923082 1.764167 11 1 0 -0.548895 0.848535 1.917289 12 1 0 -0.489039 -0.914115 1.902395 13 1 0 -1.002974 -0.043246 -0.391593 14 1 0 0.488016 0.912000 -0.385171 15 1 0 0.575121 -0.856862 -0.387491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531311 0.000000 3 C 2.559364 1.529428 0.000000 4 C 3.919319 2.543517 1.530038 0.000000 5 H 4.236500 2.792728 2.169239 1.095848 0.000000 6 H 4.731649 3.497887 2.179435 1.097905 1.774918 7 H 4.233009 2.821686 2.181604 1.096384 1.780345 8 O 2.914430 2.376178 1.431784 2.439783 2.707279 9 H 3.780682 3.223474 1.957576 2.593871 2.970477 10 H 2.765261 2.150253 1.104758 2.157200 3.072216 11 H 2.169346 1.098193 2.144455 2.724985 3.059586 12 H 2.167616 1.098432 2.140978 2.768542 2.567010 13 H 1.095834 2.179819 3.507955 4.718956 4.902523 14 H 1.097395 2.181665 2.837887 4.239515 4.791785 15 H 1.093605 2.172744 2.812126 4.248059 4.475523 6 7 8 9 10 6 H 0.000000 7 H 1.770178 0.000000 8 O 2.716473 3.392682 0.000000 9 H 2.454978 3.592726 0.969556 0.000000 10 H 2.509843 2.500194 2.080509 2.318397 0.000000 11 H 3.743007 2.552641 3.323206 4.061506 2.494752 12 H 3.764818 3.164658 2.604719 3.499548 3.048739 13 H 5.630347 4.913522 3.895581 4.806253 3.773911 14 H 4.934430 4.430909 3.340207 4.039623 2.593866 15 H 4.927463 4.795348 2.593651 3.441088 3.108187 11 12 13 14 15 11 H 0.000000 12 H 1.763729 0.000000 13 H 2.516425 2.506975 0.000000 14 H 2.525972 3.085821 1.770759 0.000000 15 H 3.079578 2.525727 1.775492 1.771007 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069059 -0.030434 0.109339 2 6 0 -0.735846 -0.686861 -0.260200 3 6 0 0.480489 0.033055 0.324094 4 6 0 1.794448 -0.680155 -0.001264 5 1 0 1.931158 -0.749101 -1.086363 6 1 0 2.651561 -0.134676 0.414915 7 1 0 1.811553 -1.692850 0.418515 8 8 0 0.472119 1.358895 -0.216354 9 1 0 1.214796 1.841776 0.177722 10 1 0 0.362515 0.080643 1.421503 11 1 0 -0.719239 -1.728537 0.087163 12 1 0 -0.621794 -0.714125 -1.352355 13 1 0 -2.910960 -0.568502 -0.340704 14 1 0 -2.219376 -0.025669 1.196381 15 1 0 -2.097357 1.006243 -0.237751 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0910763 3.4267492 2.6607049 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0048413479 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/tmp/webmo-5066/163579/Gau-31295.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=11361312. 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) = -233.667138339 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11317245. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 2.73D+01 1.39D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.24D-15 2.08D-09 XBig12= 8.01D-01 1.37D-01. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 6.82D-03 1.30D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 1.02D-05 4.46D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 7.16D-09 1.17D-05. 14 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 3.98D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 1.76D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 242 with 48 vectors. Isotropic polarizability for W= 0.000000 47.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13648 -10.23060 -10.17527 -10.17510 -10.16460 Alpha occ. eigenvalues -- -1.00934 -0.77867 -0.71994 -0.63147 -0.57013 Alpha occ. eigenvalues -- -0.50993 -0.44067 -0.42895 -0.41574 -0.39958 Alpha occ. eigenvalues -- -0.37336 -0.34785 -0.34248 -0.33287 -0.30954 Alpha occ. eigenvalues -- -0.26109 Alpha virt. eigenvalues -- 0.07130 0.12117 0.12541 0.14046 0.14940 Alpha virt. eigenvalues -- 0.17493 0.18010 0.18557 0.18904 0.20593 Alpha virt. eigenvalues -- 0.24345 0.24824 0.26198 0.26485 0.49927 Alpha virt. eigenvalues -- 0.51526 0.55267 0.57679 0.58559 0.60464 Alpha virt. eigenvalues -- 0.64177 0.64612 0.70750 0.75286 0.77931 Alpha virt. eigenvalues -- 0.81842 0.85207 0.86194 0.89039 0.90797 Alpha virt. eigenvalues -- 0.91603 0.92470 0.93380 0.94989 0.96468 Alpha virt. eigenvalues -- 0.97861 0.99556 1.04682 1.06659 1.20233 Alpha virt. eigenvalues -- 1.31154 1.38575 1.40864 1.51213 1.57278 Alpha virt. eigenvalues -- 1.62009 1.71172 1.77388 1.78394 1.85612 Alpha virt. eigenvalues -- 1.88741 1.90597 1.94784 2.01077 2.01517 Alpha virt. eigenvalues -- 2.08527 2.17249 2.18774 2.24403 2.26056 Alpha virt. eigenvalues -- 2.32037 2.38122 2.40662 2.45722 2.55318 Alpha virt. eigenvalues -- 2.58476 2.67803 2.76978 2.88779 3.75757 Alpha virt. eigenvalues -- 4.15691 4.25494 4.39344 4.54594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062522 0.371435 -0.036044 0.005152 -0.000025 -0.000169 2 C 0.371435 5.012813 0.390532 -0.046995 -0.008570 0.004975 3 C -0.036044 0.390532 4.699622 0.365700 -0.028624 -0.027319 4 C 0.005152 -0.046995 0.365700 5.192409 0.365522 0.362339 5 H -0.000025 -0.008570 -0.028624 0.365522 0.561208 -0.032164 6 H -0.000169 0.004975 -0.027319 0.362339 -0.032164 0.591747 7 H -0.000146 -0.002248 -0.022061 0.342369 -0.025983 -0.028941 8 O -0.001948 -0.058188 0.244129 -0.048352 0.002068 -0.001625 9 H 0.000070 0.008072 -0.023566 -0.003648 -0.000627 0.005165 10 H -0.007303 -0.055439 0.367534 -0.066006 0.006329 -0.004430 11 H -0.037248 0.365556 -0.036520 -0.002141 0.000154 -0.000026 12 H -0.038252 0.364619 -0.033782 -0.008318 0.005985 -0.000096 13 H 0.371507 -0.028730 0.004207 -0.000123 0.000000 0.000002 14 H 0.375296 -0.036126 -0.004485 0.000000 0.000010 0.000001 15 H 0.380643 -0.033623 -0.007469 0.000263 0.000006 0.000000 7 8 9 10 11 12 1 C -0.000146 -0.001948 0.000070 -0.007303 -0.037248 -0.038252 2 C -0.002248 -0.058188 0.008072 -0.055439 0.365556 0.364619 3 C -0.022061 0.244129 -0.023566 0.367534 -0.036520 -0.033782 4 C 0.342369 -0.048352 -0.003648 -0.066006 -0.002141 -0.008318 5 H -0.025983 0.002068 -0.000627 0.006329 0.000154 0.005985 6 H -0.028941 -0.001625 0.005165 -0.004430 -0.000026 -0.000096 7 H 0.586654 0.003763 -0.000132 0.001944 0.002666 0.000340 8 O 0.003763 8.283383 0.229386 -0.041495 0.003370 0.000764 9 H -0.000132 0.229386 0.404802 -0.004965 -0.000317 -0.000148 10 H 0.001944 -0.041495 -0.004965 0.685360 -0.000429 0.007200 11 H 0.002666 0.003370 -0.000317 -0.000429 0.614059 -0.034640 12 H 0.000340 0.000764 -0.000148 0.007200 -0.034640 0.597880 13 H -0.000006 0.000112 0.000006 -0.000085 -0.003074 -0.003154 14 H 0.000003 -0.000290 -0.000040 0.005689 -0.004133 0.005186 15 H -0.000010 0.009618 -0.000466 0.000122 0.005029 -0.003507 13 14 15 1 C 0.371507 0.375296 0.380643 2 C -0.028730 -0.036126 -0.033623 3 C 0.004207 -0.004485 -0.007469 4 C -0.000123 0.000000 0.000263 5 H 0.000000 0.000010 0.000006 6 H 0.000002 0.000001 0.000000 7 H -0.000006 0.000003 -0.000010 8 O 0.000112 -0.000290 0.009618 9 H 0.000006 -0.000040 -0.000466 10 H -0.000085 0.005689 0.000122 11 H -0.003074 -0.004133 0.005029 12 H -0.003154 0.005186 -0.003507 13 H 0.583996 -0.032408 -0.029934 14 H -0.032408 0.586820 -0.030055 15 H -0.029934 -0.030055 0.540340 Mulliken charges: 1 1 C -0.445491 2 C -0.248083 3 C 0.148146 4 C -0.458170 5 H 0.154711 6 H 0.130541 7 H 0.141788 8 O -0.624695 9 H 0.386407 10 H 0.105973 11 H 0.127692 12 H 0.139923 13 H 0.137683 14 H 0.134533 15 H 0.169042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004234 2 C 0.019532 3 C 0.254119 4 C -0.031130 8 O -0.238287 APT charges: 1 1 C 0.079160 2 C 0.096371 3 C 0.534158 4 C 0.023331 5 H -0.014294 6 H -0.046068 7 H -0.019665 8 O -0.597012 9 H 0.223991 10 H -0.117330 11 H -0.047863 12 H -0.043241 13 H -0.040248 14 H -0.034243 15 H 0.002954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007623 2 C 0.005267 3 C 0.416828 4 C -0.056697 8 O -0.373021 Electronic spatial extent (au): = 523.2902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1022 Y= -0.4352 Z= 0.9335 Tot= 1.5085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4094 YY= -32.4742 ZZ= -33.0912 XY= 2.3511 XZ= 1.0201 YZ= 1.4876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9155 YY= -0.1492 ZZ= -0.7663 XY= 2.3511 XZ= 1.0201 YZ= 1.4876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8474 YYY= 9.5332 ZZZ= -0.8747 XYY= 5.9024 XXY= 6.5555 XXZ= 0.0791 XZZ= 0.8121 YZZ= 1.5334 YYZ= 2.5099 XYZ= 1.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.9493 YYYY= -157.0979 ZZZZ= -69.7683 XXXY= 14.3667 XXXZ= 4.2500 YYYX= 14.4159 YYYZ= 0.8659 ZZZX= -1.7174 ZZZY= 0.6142 XXYY= -95.6733 XXZZ= -86.9169 YYZZ= -41.2775 XXYZ= 1.7198 YYXZ= 3.3089 ZZXY= 1.2300 N-N= 1.930048413479D+02 E-N=-9.294851049428D+02 KE= 2.314470055916D+02 Exact polarizability: 52.836 0.973 46.457 0.821 0.158 42.816 Approx polarizability: 61.266 1.992 63.452 1.624 -1.265 60.936 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 --- -17.1556 -14.8608 -7.1179 -0.0013 -0.0012 -0.0010 Low frequencies --- 111.6050 224.9425 238.1391 Diagonal vibrational polarizability: 15.1411939 10.8418293 22.4499527 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 -- 111.5945 224.9373 238.1380 Red. masses -- 1.9803 1.1580 1.6432 Frc consts -- 0.0145 0.0345 0.0549 IR Inten -- 2.0137 1.0607 1.7010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.13 0.03 0.05 -0.02 0.07 0.09 0.06 2 6 -0.01 0.08 -0.12 0.00 -0.03 0.04 -0.02 -0.04 -0.06 3 6 -0.02 0.04 -0.04 0.01 -0.02 0.02 -0.02 -0.06 -0.04 4 6 -0.02 -0.03 0.11 0.02 0.02 -0.02 0.06 0.05 0.06 5 1 0.06 -0.13 0.13 -0.06 -0.07 -0.02 0.36 0.45 0.08 6 1 -0.04 -0.03 0.13 0.02 0.11 -0.14 -0.06 -0.08 0.50 7 1 -0.09 0.00 0.20 0.11 0.06 0.08 -0.04 -0.10 -0.30 8 8 0.08 0.02 -0.09 -0.05 -0.03 -0.02 -0.08 -0.07 -0.05 9 1 0.01 0.03 0.02 -0.05 0.00 -0.06 -0.18 0.01 0.05 10 1 -0.12 0.08 -0.05 0.04 0.01 0.02 -0.09 -0.07 -0.05 11 1 0.08 0.00 -0.37 -0.04 -0.03 0.06 -0.08 -0.05 -0.08 12 1 -0.07 0.35 -0.14 0.03 -0.05 0.05 -0.07 -0.01 -0.07 13 1 -0.02 0.02 -0.03 0.04 0.40 -0.47 -0.04 0.19 0.16 14 1 0.00 -0.48 0.14 -0.26 -0.38 -0.05 0.20 0.11 0.08 15 1 -0.08 0.02 0.48 0.32 0.20 0.40 0.17 0.10 0.07 4 5 6 A A A Frequencies -- 255.6190 301.1604 373.4398 Red. masses -- 1.2727 1.1114 2.7415 Frc consts -- 0.0490 0.0594 0.2253 IR Inten -- 4.2689 110.5091 5.4881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.02 0.01 0.01 0.01 0.18 -0.01 0.00 2 6 0.01 0.01 0.08 -0.01 0.00 -0.04 0.14 0.00 -0.02 3 6 0.01 0.05 0.03 -0.01 -0.02 0.00 0.02 0.09 0.01 4 6 -0.03 -0.01 -0.03 0.01 0.03 0.02 -0.12 -0.16 0.01 5 1 0.11 0.42 -0.04 0.02 -0.03 0.03 -0.14 -0.24 0.01 6 1 -0.01 -0.31 0.32 -0.02 0.09 0.00 0.07 -0.47 0.03 7 1 -0.24 -0.18 -0.45 0.07 0.06 0.09 -0.50 -0.16 0.01 8 8 0.05 0.03 -0.02 -0.04 -0.01 0.05 -0.19 0.09 0.01 9 1 0.22 -0.06 -0.22 0.57 -0.32 -0.72 -0.12 0.16 -0.19 10 1 0.05 0.09 0.03 -0.02 -0.06 0.01 0.03 0.09 0.01 11 1 0.04 0.03 0.16 -0.02 -0.01 -0.09 0.18 0.00 -0.04 12 1 0.03 -0.08 0.08 0.00 0.06 -0.04 0.18 0.04 -0.02 13 1 0.03 -0.03 -0.21 -0.01 0.01 0.05 0.14 0.03 0.04 14 1 -0.22 -0.19 -0.05 0.06 0.02 0.01 0.24 -0.01 0.01 15 1 -0.04 -0.02 0.09 -0.01 0.01 0.00 0.21 0.00 0.02 7 8 9 A A A Frequencies -- 460.6423 491.9011 782.1434 Red. masses -- 2.3607 2.6204 1.4750 Frc consts -- 0.2951 0.3736 0.5316 IR Inten -- 8.1096 3.3933 1.0353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.02 -0.13 0.02 0.01 0.04 0.03 -0.02 2 6 0.04 0.17 0.03 -0.06 0.03 0.03 0.05 0.14 -0.03 3 6 0.09 -0.03 0.14 0.11 0.00 -0.17 -0.01 -0.01 -0.04 4 6 0.09 -0.04 -0.01 0.20 -0.12 0.02 -0.05 0.02 0.00 5 1 -0.04 0.08 -0.04 0.53 -0.34 0.08 0.02 0.01 0.01 6 1 0.13 -0.09 -0.05 0.13 -0.16 0.22 -0.11 0.08 0.04 7 1 0.12 -0.09 -0.13 -0.04 -0.05 0.21 -0.01 0.04 0.04 8 8 -0.11 -0.13 -0.06 -0.09 0.10 0.06 -0.01 -0.09 0.02 9 1 -0.21 0.13 -0.18 -0.03 0.09 -0.04 -0.04 -0.05 0.01 10 1 0.19 0.04 0.15 0.20 -0.10 -0.15 -0.06 -0.11 -0.04 11 1 -0.05 0.04 -0.36 -0.07 0.08 0.20 -0.09 0.30 0.47 12 1 0.15 0.57 0.03 -0.21 -0.19 0.01 0.11 -0.40 -0.01 13 1 0.08 -0.19 -0.05 -0.04 -0.04 -0.10 0.17 -0.22 0.03 14 1 -0.17 0.07 -0.04 -0.23 -0.05 -0.01 0.19 -0.30 0.01 15 1 -0.28 -0.01 -0.11 -0.19 0.03 0.04 -0.40 0.09 0.21 10 11 12 A A A Frequencies -- 826.4126 930.2966 992.8589 Red. masses -- 1.6286 2.1636 1.2350 Frc consts -- 0.6553 1.1032 0.7173 IR Inten -- 0.7304 24.6672 5.9048 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.03 -0.12 0.01 0.00 -0.04 -0.01 -0.06 2 6 0.04 0.06 0.11 0.03 -0.06 -0.06 0.01 -0.01 0.03 3 6 -0.02 -0.03 -0.12 0.13 0.10 -0.02 0.02 -0.04 0.04 4 6 -0.10 0.04 -0.03 -0.04 0.15 -0.02 -0.06 -0.03 -0.06 5 1 0.28 -0.10 0.03 -0.01 -0.19 0.01 0.35 -0.06 0.00 6 1 -0.30 0.17 0.22 0.18 -0.25 0.04 -0.36 0.22 0.23 7 1 -0.16 0.13 0.18 -0.66 0.22 0.18 0.10 0.05 0.13 8 8 0.00 -0.05 0.02 0.02 -0.14 0.05 0.01 0.04 -0.02 9 1 0.02 -0.14 0.09 -0.07 0.05 -0.04 -0.01 0.06 -0.01 10 1 0.15 -0.12 -0.10 0.22 -0.05 0.01 0.39 0.01 0.08 11 1 0.18 -0.03 -0.16 0.12 -0.05 -0.03 -0.07 -0.04 -0.05 12 1 -0.16 0.33 0.08 0.06 -0.07 -0.05 0.39 0.07 0.07 13 1 0.27 -0.11 -0.23 -0.31 0.21 0.12 -0.25 0.12 0.20 14 1 -0.33 0.17 -0.03 0.04 0.07 0.02 0.33 -0.11 0.00 15 1 0.14 -0.09 -0.21 0.05 0.04 0.05 -0.01 0.06 0.15 13 14 15 A A A Frequencies -- 1017.4328 1051.2117 1094.5548 Red. masses -- 1.5365 3.2924 1.6207 Frc consts -- 0.9371 2.1436 1.1440 IR Inten -- 17.8429 17.3514 28.3853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.03 -0.14 0.15 0.10 0.03 -0.07 0.01 2 6 0.11 0.06 -0.02 0.23 -0.12 -0.06 -0.08 0.05 -0.06 3 6 -0.07 0.07 -0.04 0.11 -0.18 -0.04 0.16 -0.02 0.01 4 6 0.01 -0.08 0.00 -0.12 0.01 0.07 -0.09 -0.02 0.05 5 1 0.05 0.09 -0.01 -0.32 0.20 0.04 -0.16 0.21 0.03 6 1 -0.12 0.14 -0.02 -0.14 0.13 -0.04 -0.22 0.22 0.01 7 1 0.33 -0.11 -0.08 0.06 -0.04 -0.07 0.18 -0.05 -0.03 8 8 -0.01 -0.05 0.02 -0.01 0.11 -0.04 0.01 0.00 0.02 9 1 -0.02 -0.01 -0.02 0.02 0.06 -0.02 -0.14 0.52 -0.33 10 1 -0.19 0.03 -0.04 -0.04 -0.20 -0.07 0.17 -0.14 0.02 11 1 0.62 0.12 0.16 0.11 -0.14 -0.09 -0.03 0.09 0.11 12 1 0.10 -0.07 -0.02 0.21 -0.12 -0.06 -0.38 -0.16 -0.08 13 1 -0.30 0.29 0.04 0.10 -0.12 -0.06 -0.02 0.07 -0.06 14 1 -0.06 0.21 0.03 -0.45 0.08 0.05 -0.03 0.08 -0.01 15 1 0.28 -0.03 -0.04 -0.45 0.12 0.02 0.24 -0.09 -0.10 16 17 18 A A A Frequencies -- 1170.4448 1180.5440 1273.7512 Red. masses -- 1.8194 2.1977 1.2731 Frc consts -- 1.4685 1.8046 1.2170 IR Inten -- 3.2597 35.6727 26.2449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.03 0.09 0.05 0.00 -0.05 0.08 2 6 0.02 0.03 -0.09 0.00 -0.15 -0.08 0.00 0.04 -0.10 3 6 -0.08 -0.07 0.17 -0.02 0.21 0.05 0.02 0.00 0.03 4 6 0.03 0.03 -0.11 -0.02 -0.08 -0.07 -0.01 -0.01 0.01 5 1 0.35 -0.29 -0.04 0.34 0.00 -0.03 -0.01 0.04 0.01 6 1 -0.01 -0.12 0.17 -0.24 0.16 0.10 -0.02 0.02 0.00 7 1 -0.21 0.14 0.18 0.27 -0.03 0.05 0.03 0.00 0.01 8 8 0.03 0.04 -0.05 0.02 -0.07 0.05 -0.03 0.00 -0.02 9 1 -0.05 0.23 -0.14 -0.08 0.22 -0.14 0.11 -0.44 0.28 10 1 -0.20 -0.44 0.18 0.03 0.33 0.05 0.41 0.37 0.05 11 1 0.09 0.11 0.18 -0.09 -0.16 -0.13 -0.30 0.10 0.10 12 1 -0.02 -0.20 -0.08 -0.09 -0.05 -0.09 0.20 -0.22 -0.08 13 1 0.08 0.01 -0.12 0.29 -0.21 -0.09 0.03 0.08 -0.14 14 1 -0.25 0.15 0.03 -0.27 -0.07 0.01 -0.21 0.19 0.04 15 1 0.11 -0.07 -0.13 -0.36 0.05 -0.04 0.17 -0.12 -0.15 19 20 21 A A A Frequencies -- 1336.2245 1356.0698 1402.7852 Red. masses -- 1.1359 1.3423 1.2839 Frc consts -- 1.1950 1.4544 1.4886 IR Inten -- 15.5047 15.9848 9.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.02 -0.04 -0.04 0.01 -0.03 -0.01 2 6 -0.02 -0.01 -0.02 0.12 0.02 0.03 0.07 -0.01 0.01 3 6 0.00 -0.01 0.07 0.07 0.01 0.05 -0.05 0.11 -0.01 4 6 -0.01 0.00 0.00 -0.01 -0.02 -0.06 -0.02 -0.02 0.05 5 1 -0.02 0.01 0.01 0.09 0.01 -0.04 0.04 0.07 0.04 6 1 0.01 -0.04 0.03 -0.15 0.06 0.12 0.09 -0.02 -0.15 7 1 0.04 0.01 0.03 -0.02 0.06 0.13 0.14 -0.07 -0.08 8 8 -0.02 0.02 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.03 9 1 0.07 -0.29 0.18 0.06 -0.21 0.13 0.01 -0.09 0.05 10 1 0.40 -0.04 0.12 -0.47 0.20 -0.02 0.31 -0.75 0.08 11 1 0.56 0.01 0.02 -0.40 -0.02 -0.06 -0.39 -0.02 -0.02 12 1 -0.55 -0.06 -0.07 -0.58 -0.02 -0.04 -0.11 0.05 -0.01 13 1 0.02 -0.06 0.05 -0.18 0.11 0.09 -0.11 0.13 0.04 14 1 0.09 -0.12 -0.03 0.05 0.07 -0.02 -0.08 0.11 -0.02 15 1 -0.14 0.07 0.06 0.01 0.02 0.12 -0.09 0.00 0.06 22 23 24 A A A Frequencies -- 1434.3678 1436.1303 1450.3755 Red. masses -- 1.2725 1.2887 1.5365 Frc consts -- 1.5426 1.5660 1.9043 IR Inten -- 9.5274 1.0647 10.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.13 -0.05 -0.03 -0.01 0.02 0.02 2 6 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.11 -0.01 0.00 3 6 -0.03 0.02 0.00 0.04 -0.02 0.00 0.15 0.08 0.03 4 6 0.13 -0.07 -0.03 -0.01 0.01 0.00 -0.04 -0.04 -0.02 5 1 -0.47 0.33 -0.11 0.03 -0.02 0.00 0.12 0.27 -0.02 6 1 -0.28 0.39 0.17 0.01 -0.03 0.00 -0.02 -0.01 -0.05 7 1 -0.51 0.05 0.27 0.02 0.01 0.00 0.09 0.08 0.23 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 9 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.09 -0.37 0.22 10 1 0.09 -0.11 0.03 -0.12 0.06 -0.02 -0.45 -0.42 0.00 11 1 0.00 -0.01 -0.01 0.17 0.02 0.04 0.18 -0.02 0.00 12 1 0.04 0.00 0.00 0.15 0.03 0.02 0.32 0.02 0.04 13 1 -0.01 0.03 0.01 -0.30 0.39 0.22 0.11 -0.10 -0.04 14 1 -0.05 0.02 -0.01 -0.48 0.21 -0.10 0.06 -0.14 0.02 15 1 -0.06 0.00 0.00 -0.54 0.01 0.17 0.10 -0.03 -0.12 25 26 27 A A A Frequencies -- 1506.7902 1523.4404 1526.7827 Red. masses -- 1.0801 1.0496 1.0506 Frc consts -- 1.4448 1.4352 1.4429 IR Inten -- 0.5059 3.1795 4.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.04 2 6 0.01 -0.06 -0.05 -0.01 0.01 0.00 -0.01 -0.02 0.01 3 6 0.02 0.00 0.00 0.02 0.00 0.03 0.02 0.01 0.01 4 6 0.01 0.01 0.00 0.01 -0.01 0.04 0.01 0.01 0.01 5 1 -0.06 -0.12 0.00 0.32 -0.15 0.08 -0.01 -0.23 0.02 6 1 -0.06 0.05 0.07 -0.08 0.46 -0.41 -0.11 0.17 0.02 7 1 -0.01 -0.04 -0.10 -0.41 -0.19 -0.41 -0.08 -0.10 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.01 -0.04 0.03 0.02 -0.06 0.03 0.01 -0.05 0.03 10 1 -0.02 0.01 0.00 -0.07 0.00 0.02 -0.08 -0.04 0.01 11 1 -0.08 0.18 0.64 0.03 -0.01 -0.06 0.06 -0.02 0.00 12 1 -0.04 0.65 -0.05 -0.01 -0.09 0.00 -0.01 0.03 0.01 13 1 -0.06 0.02 0.08 -0.03 -0.10 0.19 0.09 0.32 -0.55 14 1 -0.05 -0.19 0.00 -0.15 -0.11 -0.03 0.45 0.20 0.08 15 1 0.03 -0.05 -0.16 0.12 0.01 -0.01 -0.38 -0.06 -0.09 28 29 30 A A A Frequencies -- 1527.5067 1540.5696 2962.6308 Red. masses -- 1.0696 1.0624 1.0832 Frc consts -- 1.4704 1.4856 5.6018 IR Inten -- 4.6398 4.6495 59.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.01 3 6 0.03 0.04 0.00 0.02 0.01 0.01 0.01 -0.01 -0.08 4 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.38 -0.51 -0.02 -0.04 -0.07 0.00 0.00 0.00 -0.04 6 1 -0.21 0.02 0.47 -0.05 0.04 0.04 -0.04 -0.03 -0.02 7 1 0.18 -0.10 -0.31 0.00 -0.03 -0.06 0.01 0.04 -0.02 8 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.09 0.05 0.01 -0.04 0.02 0.00 0.00 0.00 10 1 -0.06 -0.14 0.00 -0.02 -0.02 0.00 -0.11 0.06 0.98 11 1 -0.01 -0.04 -0.16 0.04 0.03 0.14 0.00 0.03 -0.01 12 1 0.07 -0.16 0.01 0.06 0.13 -0.02 0.01 0.00 -0.08 13 1 -0.03 -0.08 0.17 0.20 -0.33 -0.04 0.00 0.00 0.01 14 1 -0.15 -0.13 -0.02 0.00 0.57 -0.02 0.00 0.00 -0.02 15 1 0.12 0.00 -0.05 0.13 0.20 0.63 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3036.4013 3041.6914 3047.9001 Red. masses -- 1.0488 1.0478 1.0402 Frc consts -- 5.6974 5.7118 5.6935 IR Inten -- 15.3462 39.1715 26.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.03 2 6 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 5 1 0.03 -0.02 -0.34 0.04 -0.02 -0.36 0.00 0.00 0.03 6 1 0.35 0.23 0.18 0.41 0.27 0.21 -0.03 -0.02 -0.01 7 1 0.00 -0.34 0.14 0.00 -0.34 0.14 0.00 0.04 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.00 0.49 -0.17 0.00 -0.42 0.15 0.00 -0.06 0.02 12 1 -0.05 0.00 0.51 0.05 0.00 -0.48 -0.01 0.00 0.10 13 1 -0.03 -0.02 -0.02 0.07 0.05 0.04 0.40 0.27 0.23 14 1 0.01 0.00 -0.05 0.00 0.00 -0.02 0.09 0.00 -0.73 15 1 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.36 0.13 34 35 36 A A A Frequencies -- 3074.9815 3101.9843 3108.5482 Red. masses -- 1.1012 1.1000 1.1010 Frc consts -- 6.1351 6.2362 6.2684 IR Inten -- 21.2513 36.4787 45.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.08 2 6 -0.01 -0.05 0.07 0.00 0.00 0.00 0.00 0.01 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.04 -0.08 -0.03 0.00 0.00 0.01 5 1 -0.01 0.00 0.07 -0.05 0.01 0.36 0.00 0.00 -0.05 6 1 -0.03 -0.02 -0.02 0.54 0.34 0.27 0.00 0.00 0.00 7 1 0.00 -0.06 0.02 -0.01 0.56 -0.25 0.00 0.05 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.02 11 1 -0.01 0.66 -0.22 0.00 0.05 -0.02 0.00 -0.07 0.02 12 1 0.06 -0.02 -0.64 0.00 0.00 -0.01 -0.02 0.00 0.19 13 1 0.13 0.09 0.07 -0.02 -0.01 -0.01 0.57 0.37 0.30 14 1 -0.01 0.00 0.06 0.00 0.00 0.00 -0.09 -0.01 0.61 15 1 0.00 -0.19 0.06 0.00 -0.02 0.01 -0.01 -0.12 0.02 37 38 39 A A A Frequencies -- 3122.7937 3140.8703 3744.8810 Red. masses -- 1.1029 1.1007 1.0662 Frc consts -- 6.3367 6.3975 8.8099 IR Inten -- 36.7201 28.0224 7.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.08 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.05 0.77 0.00 0.00 0.03 0.00 0.00 0.00 6 1 0.09 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.55 0.22 0.00 -0.04 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.51 0.40 10 1 -0.01 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.06 0.02 0.00 -0.12 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.07 -0.01 0.00 0.07 0.00 0.00 0.00 13 1 0.04 0.03 0.02 -0.26 -0.16 -0.15 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 -0.02 0.01 0.22 0.00 0.00 0.00 15 1 0.00 0.04 -0.02 0.02 -0.85 0.29 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.05329 526.66276 678.29438 X 0.99989 -0.01509 0.00049 Y 0.01507 0.99949 0.02811 Z -0.00091 -0.02810 0.99960 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38831 0.16446 0.12769 Rotational constants (GHZ): 8.09108 3.42675 2.66070 Zero-point vibrational energy 360080.8 (Joules/Mol) 86.06138 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.56 323.63 342.63 367.78 433.30 (Kelvin) 537.30 662.76 707.74 1125.33 1189.02 1338.49 1428.50 1463.86 1512.46 1574.82 1684.01 1698.54 1832.64 1922.53 1951.08 2018.29 2063.73 2066.27 2086.76 2167.93 2191.89 2196.70 2197.74 2216.53 4262.56 4368.70 4376.31 4385.24 4424.21 4463.06 4472.50 4493.00 4519.01 5388.04 Zero-point correction= 0.137148 (Hartree/Particle) Thermal correction to Energy= 0.143885 Thermal correction to Enthalpy= 0.144829 Thermal correction to Gibbs Free Energy= 0.107564 Sum of electronic and zero-point Energies= -233.529991 Sum of electronic and thermal Energies= -233.523254 Sum of electronic and thermal Enthalpies= -233.522309 Sum of electronic and thermal Free Energies= -233.559574 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.289 23.730 78.430 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.880 Vibrational 88.512 17.768 13.727 Vibration 1 0.607 1.940 3.241 Vibration 2 0.650 1.803 1.919 Vibration 3 0.656 1.782 1.817 Vibration 4 0.666 1.753 1.692 Vibration 5 0.693 1.671 1.410 Vibration 6 0.745 1.527 1.066 Vibration 7 0.818 1.337 0.764 Vibration 8 0.848 1.268 0.679 Q Log10(Q) Ln(Q) Total Bot 0.334245D-49 -49.475935 -113.922550 Total V=0 0.404964D+14 13.607417 31.332235 Vib (Bot) 0.132006D-61 -61.879408 -142.482601 Vib (Bot) 1 0.183469D+01 0.263564 0.606878 Vib (Bot) 2 0.877535D+00 -0.056735 -0.130638 Vib (Bot) 3 0.824088D+00 -0.084026 -0.193478 Vib (Bot) 4 0.761474D+00 -0.118345 -0.272499 Vib (Bot) 5 0.631067D+00 -0.199924 -0.460343 Vib (Bot) 6 0.486371D+00 -0.313032 -0.720783 Vib (Bot) 7 0.369045D+00 -0.432921 -0.996837 Vib (Bot) 8 0.336512D+00 -0.472999 -1.089121 Vib (V=0) 0.159935D+02 1.203944 2.772183 Vib (V=0) 1 0.240161D+01 0.380502 0.876138 Vib (V=0) 2 0.150998D+01 0.178972 0.412099 Vib (V=0) 3 0.146391D+01 0.165514 0.381110 Vib (V=0) 4 0.141096D+01 0.149514 0.344268 Vib (V=0) 5 0.130514D+01 0.115656 0.266308 Vib (V=0) 6 0.119754D+01 0.078289 0.180266 Vib (V=0) 7 0.112145D+01 0.049778 0.114618 Vib (V=0) 8 0.110269D+01 0.042455 0.097757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.101048D+06 5.004526 11.523347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006329 0.000002306 -0.000004239 2 6 -0.000001872 -0.000007007 -0.000002064 3 6 -0.000008729 0.000017542 0.000012305 4 6 -0.000003358 -0.000004164 -0.000004520 5 1 -0.000001299 0.000000660 -0.000001555 6 1 -0.000002450 0.000005078 0.000003136 7 1 -0.000002378 0.000001431 -0.000000186 8 8 0.000003579 -0.000005539 -0.000001265 9 1 0.000002089 0.000002406 0.000005068 10 1 0.000003990 -0.000002632 -0.000000966 11 1 -0.000001289 -0.000001566 -0.000004620 12 1 -0.000000104 -0.000002648 -0.000001348 13 1 0.000002675 -0.000003756 -0.000001326 14 1 -0.000000135 -0.000000468 -0.000000999 15 1 0.000002953 -0.000001642 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017542 RMS 0.000004570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007839 RMS 0.000001865 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 --- 0.00215 0.00258 0.00299 0.00380 0.03458 Eigenvalues --- 0.03999 0.04143 0.04657 0.04679 0.04769 Eigenvalues --- 0.04807 0.05786 0.06903 0.07427 0.10679 Eigenvalues --- 0.12589 0.12653 0.13008 0.14116 0.14254 Eigenvalues --- 0.16120 0.16342 0.17961 0.20319 0.21623 Eigenvalues --- 0.28212 0.28834 0.30647 0.31061 0.32917 Eigenvalues --- 0.33413 0.33510 0.33712 0.33887 0.34146 Eigenvalues --- 0.34478 0.34993 0.37014 0.50509 Angle between quadratic step and forces= 70.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013736 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 0.00000 0.00000 0.00000 0.00000 2.89376 R2 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R3 2.07378 0.00000 0.00000 0.00000 0.00000 2.07377 R4 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R5 2.89020 0.00000 0.00000 0.00001 0.00001 2.89021 R6 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R7 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 R8 2.89135 -0.00001 0.00000 -0.00003 -0.00003 2.89132 R9 2.70568 0.00001 0.00000 0.00005 0.00005 2.70573 R10 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 R11 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R12 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R13 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R14 1.83220 0.00000 0.00000 0.00000 0.00000 1.83220 A1 1.93831 0.00000 0.00000 -0.00002 -0.00002 1.93829 A2 1.93924 0.00000 0.00000 0.00001 0.00001 1.93925 A3 1.93081 0.00000 0.00000 -0.00002 -0.00002 1.93079 A4 1.87938 0.00000 0.00000 0.00000 0.00000 1.87938 A5 1.89149 0.00000 0.00000 0.00000 0.00000 1.89149 A6 1.88255 0.00000 0.00000 0.00003 0.00003 1.88258 A7 1.98060 0.00000 0.00000 0.00000 0.00000 1.98060 A8 1.92138 0.00000 0.00000 -0.00002 -0.00002 1.92136 A9 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A10 1.88980 0.00000 0.00000 0.00002 0.00002 1.88982 A11 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88488 A12 1.86438 0.00000 0.00000 0.00001 0.00001 1.86439 A13 1.96310 0.00000 0.00000 0.00003 0.00003 1.96313 A14 1.86192 0.00000 0.00000 -0.00004 -0.00004 1.86188 A15 1.89109 0.00000 0.00000 0.00005 0.00005 1.89114 A16 1.93521 0.00000 0.00000 -0.00003 -0.00003 1.93517 A17 1.89971 0.00000 0.00000 0.00004 0.00004 1.89975 A18 1.91181 0.00000 0.00000 -0.00005 -0.00005 1.91176 A19 1.92519 0.00000 0.00000 -0.00002 -0.00002 1.92518 A20 1.93717 0.00000 0.00000 0.00001 0.00001 1.93717 A21 1.94179 0.00000 0.00000 0.00001 0.00001 1.94180 A22 1.88516 0.00000 0.00000 0.00001 0.00001 1.88518 A23 1.89554 0.00000 0.00000 0.00002 0.00002 1.89555 A24 1.87716 0.00000 0.00000 -0.00003 -0.00003 1.87713 A25 1.87894 0.00000 0.00000 -0.00001 -0.00001 1.87893 D1 3.12732 0.00000 0.00000 -0.00022 -0.00022 3.12711 D2 -1.03478 0.00000 0.00000 -0.00020 -0.00020 -1.03498 D3 1.01448 0.00000 0.00000 -0.00020 -0.00020 1.01427 D4 -1.06436 0.00000 0.00000 -0.00022 -0.00022 -1.06458 D5 1.05672 0.00000 0.00000 -0.00021 -0.00021 1.05651 D6 3.10598 0.00000 0.00000 -0.00021 -0.00021 3.10577 D7 1.02616 0.00000 0.00000 -0.00018 -0.00018 1.02597 D8 -3.13594 0.00000 0.00000 -0.00017 -0.00017 -3.13612 D9 -1.08669 0.00000 0.00000 -0.00017 -0.00017 -1.08686 D10 3.09228 0.00000 0.00000 -0.00010 -0.00010 3.09218 D11 -1.06549 0.00000 0.00000 -0.00015 -0.00015 -1.06564 D12 0.99146 0.00000 0.00000 -0.00020 -0.00020 0.99126 D13 0.95363 0.00000 0.00000 -0.00009 -0.00009 0.95355 D14 3.07905 0.00000 0.00000 -0.00014 -0.00014 3.07891 D15 -1.14718 0.00000 0.00000 -0.00019 -0.00019 -1.14737 D16 -1.05914 0.00000 0.00000 -0.00010 -0.00010 -1.05924 D17 1.06627 0.00000 0.00000 -0.00015 -0.00015 1.06612 D18 3.12323 0.00000 0.00000 -0.00020 -0.00020 3.12303 D19 1.03643 0.00000 0.00000 0.00006 0.00006 1.03649 D20 3.12519 0.00000 0.00000 0.00007 0.00007 3.12526 D21 -1.06836 0.00000 0.00000 0.00004 0.00004 -1.06832 D22 -1.04678 0.00000 0.00000 0.00011 0.00011 -1.04667 D23 1.04198 0.00000 0.00000 0.00012 0.00012 1.04210 D24 3.13162 0.00000 0.00000 0.00009 0.00009 3.13171 D25 3.13226 0.00000 0.00000 0.00016 0.00016 3.13243 D26 -1.06216 0.00000 0.00000 0.00017 0.00017 -1.06199 D27 1.02747 0.00000 0.00000 0.00015 0.00015 1.02762 D28 3.09583 0.00000 0.00000 0.00014 0.00014 3.09597 D29 -1.04439 0.00000 0.00000 0.00013 0.00013 -1.04426 D30 1.05256 0.00000 0.00000 0.00013 0.00013 1.05269 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.259561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.53 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4318 -DE/DX = 0.0 ! ! R10 R(3,10) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.057 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1102 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6275 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.6805 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.3747 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.8621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4803 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0868 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.9368 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.2775 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9965 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4774 -DE/DX = 0.0 ! ! A14 A(2,3,8) 106.68 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3513 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.8793 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.8455 -DE/DX = 0.0 ! ! A18 A(8,3,10) 109.5386 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3054 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9914 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2561 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.0119 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.6062 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5535 -DE/DX = 0.0 ! ! A25 A(3,8,9) 107.6555 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.1823 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -59.2885 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.1252 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -60.9835 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 60.5457 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 177.9593 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.7946 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -179.6762 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.2626 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.1746 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -61.0482 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 56.8066 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 54.6392 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 176.4165 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -65.7288 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.6842 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 61.093 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 178.9478 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 59.3829 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 179.0602 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -61.2126 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -59.9761 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 59.7011 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 179.4284 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.4655 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) -60.8573 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) 58.87 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 177.3779 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -59.8391 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 5 18:03:45 2013.