Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200950/Gau-22610.inp" -scrdir="/scratch/webmo-13362/200950/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22611. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** -------------------------------------------- #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; -------------- tbutyl alcohol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 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 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.5 B11 1.05 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -180. D6 -60. D7 60. D8 -120. D9 -180. D10 -180. D11 -60. D12 60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,11) 1.5 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.09 estimate D2E/DX2 ! ! R12 R(7,9) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A25 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,7,9) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,7,10) 60.0 estimate D2E/DX2 ! ! D22 D(3,2,7,8) -60.0 estimate D2E/DX2 ! ! D23 D(3,2,7,9) 60.0 estimate D2E/DX2 ! ! D24 D(3,2,7,10) 180.0 estimate D2E/DX2 ! ! D25 D(11,2,7,8) 60.0 estimate D2E/DX2 ! ! D26 D(11,2,7,9) 180.0 estimate D2E/DX2 ! ! D27 D(11,2,7,10) -60.0 estimate D2E/DX2 ! ! D28 D(1,2,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(3,2,11,12) 60.0 estimate D2E/DX2 ! ! D30 D(7,2,11,12) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 1 0 -0.725963 1.257405 3.143333 9 1 0 -0.212132 2.147386 1.690000 10 1 0 -1.753625 1.257405 1.690000 11 8 0 -0.707107 -1.224745 2.040000 12 1 0 -0.707107 -1.224745 3.090000 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 H 3.462461 2.163046 2.740870 2.514809 3.737486 9 H 2.740870 2.163046 2.740870 3.080996 3.737486 10 H 2.740870 2.163046 3.462461 3.737486 4.294772 11 O 2.482257 1.500000 2.482257 2.716389 2.716389 12 H 3.398250 2.098214 2.690000 2.482794 3.035830 13 H 1.090000 2.163046 3.462461 4.294772 3.737486 14 H 1.090000 2.163046 2.740870 3.737486 3.080996 15 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 H 3.080996 1.090000 0.000000 9 H 2.514809 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 O 3.426188 2.482257 2.716389 3.426188 2.716389 12 H 3.684599 2.690000 2.482794 3.684599 3.035830 13 H 3.737486 2.740870 3.737486 3.080996 2.514809 14 H 2.514809 2.740870 3.737486 2.514809 3.080996 15 H 3.080996 3.462461 4.294772 3.737486 3.737486 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.716389 3.678079 0.000000 14 H 3.426188 4.229452 1.779963 0.000000 15 H 2.716389 3.678079 1.779963 1.779963 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249629 0.923486 0.000000 2 6 0 0.007776 0.034366 0.000000 3 6 0 0.007776 -0.854753 1.257405 4 1 0 0.897757 -1.484065 1.257405 5 1 0 0.007776 -0.225442 2.147386 6 1 0 -0.882205 -1.484065 1.257405 7 6 0 0.007776 -0.854753 -1.257405 8 1 0 0.897757 -1.484065 -1.257405 9 1 0 -0.882205 -1.484065 -1.257405 10 1 0 0.007776 -0.225442 -2.147386 11 8 0 1.232521 0.900391 0.000000 12 1 0 2.089842 0.294174 0.000000 13 1 0 -1.249629 1.552797 -0.889981 14 1 0 -2.139610 0.294174 0.000000 15 1 0 -1.249629 1.552797 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005378 4.4730945 4.4506796 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 196.7090785434 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.34D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.661165964 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13712 -10.24109 -10.17216 -10.17215 -10.17214 Alpha occ. eigenvalues -- -0.97316 -0.78480 -0.68714 -0.68676 -0.55124 Alpha occ. eigenvalues -- -0.47370 -0.44669 -0.44000 -0.40780 -0.39666 Alpha occ. eigenvalues -- -0.38292 -0.36775 -0.34369 -0.34004 -0.30640 Alpha occ. eigenvalues -- -0.25537 Alpha virt. eigenvalues -- 0.05237 0.10414 0.11856 0.15549 0.15967 Alpha virt. eigenvalues -- 0.16359 0.16634 0.20127 0.20292 0.21481 Alpha virt. eigenvalues -- 0.22377 0.22710 0.24893 0.25122 0.50634 Alpha virt. eigenvalues -- 0.50688 0.55080 0.55665 0.56720 0.60142 Alpha virt. eigenvalues -- 0.65506 0.69180 0.69460 0.73638 0.73748 Alpha virt. eigenvalues -- 0.80347 0.86108 0.87989 0.90104 0.90612 Alpha virt. eigenvalues -- 0.90898 0.91810 0.93921 0.94010 0.96255 Alpha virt. eigenvalues -- 0.98514 0.98676 1.01644 1.05472 1.18335 Alpha virt. eigenvalues -- 1.37104 1.39444 1.43959 1.44032 1.55676 Alpha virt. eigenvalues -- 1.73092 1.74633 1.75389 1.75428 1.84261 Alpha virt. eigenvalues -- 1.85755 1.86328 1.89094 2.10421 2.11251 Alpha virt. eigenvalues -- 2.15738 2.20204 2.21532 2.23808 2.25417 Alpha virt. eigenvalues -- 2.25888 2.26976 2.30926 2.33991 2.57048 Alpha virt. eigenvalues -- 2.58368 2.70959 2.71045 2.88568 3.71924 Alpha virt. eigenvalues -- 4.18424 4.30495 4.30806 4.61696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137986 0.390119 -0.070554 0.006062 -0.006430 -0.002041 2 C 0.390119 4.586394 0.375334 -0.027849 -0.027175 -0.024341 3 C -0.070554 0.375334 5.196520 0.360817 0.365762 0.344985 4 H 0.006062 -0.027849 0.360817 0.587343 -0.028970 -0.027430 5 H -0.006430 -0.027175 0.365762 -0.028970 0.557717 -0.026893 6 H -0.002041 -0.024341 0.344985 -0.027430 -0.026893 0.591445 7 C -0.070554 0.375334 -0.077320 -0.006840 0.006413 -0.000479 8 H 0.006062 -0.027849 -0.006840 0.004793 -0.000092 0.000184 9 H -0.002041 -0.024341 -0.000479 0.000184 -0.000146 0.000752 10 H -0.006430 -0.027175 0.006413 -0.000092 -0.000213 -0.000146 11 O -0.043710 0.230564 -0.047532 -0.001556 0.001606 0.003491 12 H 0.006092 -0.016247 -0.005372 0.004711 -0.000453 -0.000037 13 H 0.364372 -0.026270 0.006240 -0.000222 -0.000076 -0.000160 14 H 0.366447 -0.027386 -0.002852 -0.000013 0.000068 0.001931 15 H 0.364372 -0.026270 -0.006571 -0.000079 0.004751 0.000257 7 8 9 10 11 12 1 C -0.070554 0.006062 -0.002041 -0.006430 -0.043710 0.006092 2 C 0.375334 -0.027849 -0.024341 -0.027175 0.230564 -0.016247 3 C -0.077320 -0.006840 -0.000479 0.006413 -0.047532 -0.005372 4 H -0.006840 0.004793 0.000184 -0.000092 -0.001556 0.004711 5 H 0.006413 -0.000092 -0.000146 -0.000213 0.001606 -0.000453 6 H -0.000479 0.000184 0.000752 -0.000146 0.003491 -0.000037 7 C 5.196520 0.360817 0.344985 0.365762 -0.047532 -0.005372 8 H 0.360817 0.587343 -0.027430 -0.028970 -0.001556 0.004711 9 H 0.344985 -0.027430 0.591445 -0.026893 0.003491 -0.000037 10 H 0.365762 -0.028970 -0.026893 0.557717 0.001606 -0.000453 11 O -0.047532 -0.001556 0.003491 0.001606 8.326472 0.211892 12 H -0.005372 0.004711 -0.000037 -0.000453 0.211892 0.435073 13 H -0.006571 -0.000079 0.000257 0.004751 0.001017 -0.000168 14 H -0.002852 -0.000013 0.001931 0.000068 0.002510 -0.000211 15 H 0.006240 -0.000222 -0.000160 -0.000076 0.001017 -0.000168 13 14 15 1 C 0.364372 0.366447 0.364372 2 C -0.026270 -0.027386 -0.026270 3 C 0.006240 -0.002852 -0.006571 4 H -0.000222 -0.000013 -0.000079 5 H -0.000076 0.000068 0.004751 6 H -0.000160 0.001931 0.000257 7 C -0.006571 -0.002852 0.006240 8 H -0.000079 -0.000013 -0.000222 9 H 0.000257 0.001931 -0.000160 10 H 0.004751 0.000068 -0.000076 11 O 0.001017 0.002510 0.001017 12 H -0.000168 -0.000211 -0.000168 13 H 0.557600 -0.028360 -0.026622 14 H -0.028360 0.573737 -0.028360 15 H -0.026622 -0.028360 0.557600 Mulliken charges: 1 1 C -0.439753 2 C 0.297158 3 C -0.438551 4 H 0.129142 5 H 0.154130 6 H 0.138480 7 C -0.438551 8 H 0.129142 9 H 0.138480 10 H 0.154130 11 O -0.641782 12 H 0.366037 13 H 0.154291 14 H 0.143356 15 H 0.154291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012184 2 C 0.297158 3 C -0.016799 7 C -0.016799 11 O -0.275745 Electronic spatial extent (au): = 455.9887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1669 Y= -1.5868 Z= 0.0000 Tot= 1.5955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9407 YY= -35.3717 ZZ= -33.3541 XY= -2.2767 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9482 YY= -2.4829 ZZ= -0.4653 XY= -2.2767 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2996 YYY= 1.7814 ZZZ= 0.0000 XYY= -1.5176 XXY= -2.6205 XXZ= 0.0000 XZZ= 1.0788 YZZ= 3.3455 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.8744 YYYY= -199.2149 ZZZZ= -208.7315 XXXY= 10.9446 XXXZ= 0.0000 YYYX= 5.7353 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0482 XXZZ= -69.1846 YYZZ= -68.5726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7590 N-N= 1.967090785434D+02 E-N=-9.367776117588D+02 KE= 2.312866614911D+02 Symmetry A' KE= 1.834147193791D+02 Symmetry A" KE= 4.787194211202D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006811583 -0.011798008 0.014826268 2 6 -0.003509340 -0.006078354 0.016806623 3 6 -0.011955636 -0.004597661 -0.004325768 4 1 0.003595754 0.000448054 0.004373810 5 1 0.003458712 -0.002057172 0.000732999 6 1 0.004379405 0.002269736 0.000958829 7 6 0.001996127 -0.012652715 -0.004325768 8 1 -0.001409851 0.003338041 0.004373810 9 1 -0.000224053 0.004927544 0.000958829 10 1 -0.003510919 0.001966747 0.000732999 11 8 0.010582039 0.018328629 0.032117132 12 1 0.003887404 0.006733182 -0.058139995 13 1 -0.002030024 -0.000542116 -0.003970979 14 1 0.001006438 0.001743202 -0.001147811 15 1 0.000545526 -0.002029110 -0.003970979 ------------------------------------------------------------------- Cartesian Forces: Max 0.058139995 RMS 0.011754021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058140046 RMS 0.008944119 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 --- 0.00237 0.00237 0.00237 0.00369 0.04739 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05848 0.05848 0.15972 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.80468903D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05832955 RMS(Int)= 0.00110054 Iteration 2 RMS(Cart)= 0.00097804 RMS(Int)= 0.00036940 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00036940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036940 ClnCor: largest displacement from symmetrization is 7.36D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00574 0.00000 -0.01892 -0.01892 2.89126 R2 2.05980 0.00324 0.00000 0.00884 0.00884 2.06864 R3 2.05980 0.00228 0.00000 0.00623 0.00623 2.06603 R4 2.05980 0.00324 0.00000 0.00884 0.00884 2.06864 R5 2.91018 0.00009 0.00000 0.00029 0.00029 2.91047 R6 2.91018 0.00009 0.00000 0.00029 0.00029 2.91047 R7 2.83459 -0.03596 0.00000 -0.10520 -0.10520 2.72939 R8 2.05980 0.00437 0.00000 0.01194 0.01194 2.07175 R9 2.05980 0.00307 0.00000 0.00837 0.00837 2.06817 R10 2.05980 0.00360 0.00000 0.00983 0.00983 2.06963 R11 2.05980 0.00437 0.00000 0.01194 0.01194 2.07175 R12 2.05980 0.00360 0.00000 0.00983 0.00983 2.06963 R13 2.05980 0.00307 0.00000 0.00837 0.00837 2.06817 R14 1.98421 -0.05814 0.00000 -0.13949 -0.13949 1.84473 A1 1.91063 0.00376 0.00000 0.02151 0.02137 1.93200 A2 1.91063 -0.00077 0.00000 -0.00515 -0.00513 1.90551 A3 1.91063 0.00376 0.00000 0.02151 0.02137 1.93200 A4 1.91063 -0.00162 0.00000 -0.00991 -0.00988 1.90075 A5 1.91063 -0.00350 0.00000 -0.01804 -0.01833 1.89230 A6 1.91063 -0.00162 0.00000 -0.00991 -0.00988 1.90075 A7 1.91063 0.00327 0.00000 0.02958 0.02797 1.93860 A8 1.91063 0.00327 0.00000 0.02958 0.02797 1.93860 A9 1.91063 -0.00821 0.00000 -0.08505 -0.08459 1.82604 A10 1.91063 -0.00069 0.00000 0.03019 0.02889 1.93953 A11 1.91063 0.00118 0.00000 -0.00214 -0.00191 1.90872 A12 1.91063 0.00118 0.00000 -0.00214 -0.00191 1.90872 A13 1.91063 0.00381 0.00000 0.02044 0.02027 1.93090 A14 1.91063 0.00241 0.00000 0.01408 0.01391 1.92454 A15 1.91063 0.00374 0.00000 0.02145 0.02125 1.93188 A16 1.91063 -0.00325 0.00000 -0.01914 -0.01927 1.89137 A17 1.91063 -0.00394 0.00000 -0.02318 -0.02338 1.88726 A18 1.91063 -0.00277 0.00000 -0.01365 -0.01385 1.89678 A19 1.91063 0.00381 0.00000 0.02044 0.02027 1.93090 A20 1.91063 0.00374 0.00000 0.02145 0.02125 1.93188 A21 1.91063 0.00241 0.00000 0.01408 0.01391 1.92454 A22 1.91063 -0.00394 0.00000 -0.02318 -0.02338 1.88726 A23 1.91063 -0.00325 0.00000 -0.01914 -0.01927 1.89137 A24 1.91063 -0.00277 0.00000 -0.01365 -0.01385 1.89678 A25 1.91063 -0.01543 0.00000 -0.08664 -0.08664 1.82399 D1 3.14159 -0.00142 0.00000 -0.03448 -0.03466 3.10693 D2 -1.04720 0.00174 0.00000 0.03872 0.03907 -1.00813 D3 1.04720 0.00016 0.00000 0.00212 0.00220 1.04940 D4 -1.04720 -0.00158 0.00000 -0.03660 -0.03687 -1.08406 D5 1.04720 0.00158 0.00000 0.03660 0.03687 1.08406 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 -0.00174 0.00000 -0.03872 -0.03907 1.00813 D8 3.14159 0.00142 0.00000 0.03448 0.03466 -3.10693 D9 -1.04720 -0.00016 0.00000 -0.00212 -0.00220 -1.04940 D10 3.14159 0.00420 0.00000 0.04878 0.04904 -3.09255 D11 -1.04720 0.00403 0.00000 0.04648 0.04671 -1.00049 D12 1.04720 0.00441 0.00000 0.05151 0.05176 1.09896 D13 1.04720 -0.00138 0.00000 -0.02404 -0.02416 1.02304 D14 3.14159 -0.00155 0.00000 -0.02634 -0.02650 3.11509 D15 -1.04720 -0.00117 0.00000 -0.02131 -0.02145 -1.06865 D16 -1.04720 -0.00313 0.00000 -0.03858 -0.03867 -1.08587 D17 1.04720 -0.00330 0.00000 -0.04089 -0.04101 1.00619 D18 3.14159 -0.00293 0.00000 -0.03585 -0.03596 3.10563 D19 3.14159 -0.00420 0.00000 -0.04878 -0.04904 3.09255 D20 -1.04720 -0.00441 0.00000 -0.05151 -0.05176 -1.09896 D21 1.04720 -0.00403 0.00000 -0.04648 -0.04671 1.00049 D22 -1.04720 0.00138 0.00000 0.02404 0.02416 -1.02304 D23 1.04720 0.00117 0.00000 0.02131 0.02145 1.06865 D24 3.14159 0.00155 0.00000 0.02634 0.02650 -3.11509 D25 1.04720 0.00313 0.00000 0.03858 0.03867 1.08587 D26 3.14159 0.00293 0.00000 0.03585 0.03596 -3.10563 D27 -1.04720 0.00330 0.00000 0.04089 0.04101 -1.00619 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04720 0.00030 0.00000 0.01717 0.01657 1.06377 D30 -1.04720 -0.00030 0.00000 -0.01717 -0.01657 -1.06377 Item Value Threshold Converged? Maximum Force 0.058140 0.000450 NO RMS Force 0.008944 0.000300 NO Maximum Displacement 0.280873 0.001800 NO RMS Displacement 0.058421 0.001200 NO Predicted change in Energy=-9.879353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017459 -0.030240 0.015378 2 6 0 0.014113 0.024445 1.544063 3 6 0 1.461425 -0.009228 2.069638 4 1 0 1.474202 -0.020021 3.165831 5 1 0 1.974624 -0.906449 1.709916 6 1 0 2.016653 0.871959 1.730971 7 6 0 -0.738704 1.261017 2.069638 8 1 0 -0.754440 1.266686 3.165831 9 1 0 -0.253188 2.182452 1.730971 10 1 0 -1.772320 1.256850 1.709916 11 8 0 -0.676535 -1.171794 1.966098 12 1 0 -0.655391 -1.135170 2.941368 13 1 0 -1.049262 -0.041433 -0.350105 14 1 0 0.491002 0.850440 -0.386077 15 1 0 0.488749 -0.929404 -0.350105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529989 0.000000 3 C 2.531309 1.540154 0.000000 4 H 3.485759 2.182652 1.096321 0.000000 5 H 2.758187 2.176619 1.094431 1.776475 0.000000 6 H 2.809775 2.182517 1.095200 1.774458 1.779028 7 C 2.531309 1.540154 2.540490 2.782023 3.491340 8 H 3.485759 2.182652 2.782023 2.573415 3.780211 9 H 2.809775 2.182517 2.803222 3.145408 3.808530 10 H 2.758187 2.176619 3.491340 3.780211 4.326598 11 O 2.354323 1.444333 2.435807 2.718752 2.676693 12 H 3.192060 1.935305 2.551190 2.414355 2.913034 13 H 1.094679 2.173243 3.487083 4.327833 3.759764 14 H 1.093296 2.152936 2.776920 3.786877 3.111428 15 H 1.094679 2.173243 2.765498 3.762965 2.540087 6 7 8 9 10 6 H 0.000000 7 C 2.803222 0.000000 8 H 3.145408 1.096321 0.000000 9 H 2.620987 1.095200 1.774458 0.000000 10 H 3.808530 1.094431 1.776475 1.779028 0.000000 11 O 3.389022 2.435807 2.718752 3.389022 2.676693 12 H 3.554356 2.551190 2.414355 3.554356 2.913034 13 H 3.816412 2.765498 3.762965 3.148060 2.540087 14 H 2.609592 2.776920 3.786877 2.609592 3.111428 15 H 3.148060 3.487083 4.327833 3.816412 3.759764 11 12 13 14 15 11 O 0.000000 12 H 0.976187 0.000000 13 H 2.604119 3.490730 0.000000 14 H 3.314408 4.040886 1.780209 0.000000 15 H 2.604119 3.490730 1.775942 1.780209 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526301 0.152315 0.000000 2 6 0 -0.002659 0.013093 0.000000 3 6 0 0.487665 -0.706722 1.270245 4 1 0 1.582644 -0.758377 1.286707 5 1 0 0.154316 -0.169030 2.163299 6 1 0 0.097571 -1.729301 1.310494 7 6 0 0.487665 -0.706722 -1.270245 8 1 0 1.582644 -0.758377 -1.286707 9 1 0 0.097571 -1.729301 -1.310494 10 1 0 0.154316 -0.169030 -2.163299 11 8 0 0.487665 1.371651 0.000000 12 1 0 1.459617 1.280829 0.000000 13 1 0 -1.865146 0.695466 -0.887971 14 1 0 -1.977918 -0.843344 0.000000 15 1 0 -1.865146 0.695466 0.887971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6748505 4.6591736 4.4544438 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 198.6219659565 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.21D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959473 0.000000 0.000000 -0.281800 Ang= -32.74 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670550930 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001561808 0.002705130 0.002015789 2 6 -0.002667460 -0.004620177 -0.001152231 3 6 -0.003663926 0.000910111 -0.002989090 4 1 0.000551359 0.000355054 0.000973084 5 1 0.000018798 -0.000219597 0.000132349 6 1 0.001429379 0.000299876 0.000801960 7 6 0.002620142 -0.002717997 -0.002989090 8 1 0.000031806 0.000655018 0.000973084 9 1 -0.000454989 0.001387817 0.000801960 10 1 -0.000199576 -0.000093520 0.000132349 11 8 0.002969479 0.005143289 0.007928122 12 1 -0.002488504 -0.004310215 -0.004041204 13 1 -0.000007828 0.000016690 0.000387862 14 1 0.000281144 0.000486955 -0.003362806 15 1 0.000018368 0.000001565 0.000387862 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928122 RMS 0.002355028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008853969 RMS 0.001503498 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.38D-03 DEPred=-9.88D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0132D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.04420 Eigenvalues --- 0.05503 0.05508 0.05511 0.05537 0.05539 Eigenvalues --- 0.05660 0.06061 0.06519 0.15364 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16404 0.18108 Eigenvalues --- 0.28357 0.28519 0.28582 0.32708 0.34507 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34890 0.37646 RFO step: Lambda=-8.81394685D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01706. Iteration 1 RMS(Cart)= 0.01501094 RMS(Int)= 0.00029574 Iteration 2 RMS(Cart)= 0.00030339 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001978 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89126 0.00042 0.00032 0.00002 0.00035 2.89161 R2 2.06864 -0.00012 -0.00015 0.00031 0.00016 2.06880 R3 2.06603 0.00176 -0.00011 0.00542 0.00531 2.07134 R4 2.06864 -0.00012 -0.00015 0.00031 0.00016 2.06880 R5 2.91047 -0.00196 0.00000 -0.00672 -0.00673 2.90374 R6 2.91047 -0.00196 0.00000 -0.00672 -0.00673 2.90374 R7 2.72939 0.00022 0.00179 -0.00719 -0.00539 2.72400 R8 2.07175 0.00098 -0.00020 0.00364 0.00343 2.07518 R9 2.06817 0.00015 -0.00014 0.00103 0.00089 2.06906 R10 2.06963 0.00072 -0.00017 0.00275 0.00258 2.07221 R11 2.07175 0.00098 -0.00020 0.00364 0.00343 2.07518 R12 2.06963 0.00072 -0.00017 0.00275 0.00258 2.07221 R13 2.06817 0.00015 -0.00014 0.00103 0.00089 2.06906 R14 1.84473 -0.00426 0.00238 -0.02080 -0.01842 1.82631 A1 1.93200 -0.00120 -0.00036 -0.00755 -0.00797 1.92403 A2 1.90551 0.00462 0.00009 0.03148 0.03155 1.93706 A3 1.93200 -0.00120 -0.00036 -0.00755 -0.00797 1.92403 A4 1.90075 -0.00138 0.00017 -0.00559 -0.00543 1.89532 A5 1.89230 0.00047 0.00031 -0.00553 -0.00532 1.88698 A6 1.90075 -0.00138 0.00017 -0.00559 -0.00543 1.89532 A7 1.93860 -0.00028 -0.00048 -0.00158 -0.00204 1.93656 A8 1.93860 -0.00028 -0.00048 -0.00158 -0.00204 1.93656 A9 1.82604 0.00072 0.00144 0.00302 0.00446 1.83050 A10 1.93953 -0.00001 -0.00049 -0.00221 -0.00269 1.93684 A11 1.90872 -0.00005 0.00003 0.00138 0.00142 1.91014 A12 1.90872 -0.00005 0.00003 0.00138 0.00142 1.91014 A13 1.93090 0.00034 -0.00035 0.00240 0.00204 1.93295 A14 1.92454 -0.00038 -0.00024 -0.00110 -0.00135 1.92319 A15 1.93188 0.00204 -0.00036 0.01512 0.01474 1.94662 A16 1.89137 -0.00020 0.00033 -0.00480 -0.00447 1.88690 A17 1.88726 -0.00127 0.00040 -0.00985 -0.00947 1.87779 A18 1.89678 -0.00060 0.00024 -0.00240 -0.00218 1.89460 A19 1.93090 0.00034 -0.00035 0.00240 0.00204 1.93295 A20 1.93188 0.00204 -0.00036 0.01512 0.01474 1.94662 A21 1.92454 -0.00038 -0.00024 -0.00110 -0.00135 1.92319 A22 1.88726 -0.00127 0.00040 -0.00985 -0.00947 1.87779 A23 1.89137 -0.00020 0.00033 -0.00480 -0.00447 1.88690 A24 1.89678 -0.00060 0.00024 -0.00240 -0.00218 1.89460 A25 1.82399 0.00885 0.00148 0.04738 0.04886 1.87285 D1 3.10693 -0.00028 0.00059 -0.00586 -0.00524 3.10169 D2 -1.00813 -0.00070 -0.00067 -0.01102 -0.01166 -1.01979 D3 1.04940 -0.00049 -0.00004 -0.00844 -0.00845 1.04095 D4 -1.08406 0.00021 0.00063 0.00258 0.00321 -1.08085 D5 1.08406 -0.00021 -0.00063 -0.00258 -0.00321 1.08085 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00813 0.00070 0.00067 0.01102 0.01166 1.01979 D8 -3.10693 0.00028 -0.00059 0.00586 0.00524 -3.10169 D9 -1.04940 0.00049 0.00004 0.00844 0.00845 -1.04095 D10 -3.09255 -0.00038 -0.00084 -0.01501 -0.01584 -3.10839 D11 -1.00049 -0.00066 -0.00080 -0.02017 -0.02098 -1.02147 D12 1.09896 -0.00034 -0.00088 -0.01408 -0.01497 1.08399 D13 1.02304 0.00020 0.00041 -0.01020 -0.00978 1.01325 D14 3.11509 -0.00009 0.00045 -0.01536 -0.01492 3.10017 D15 -1.06865 0.00024 0.00037 -0.00928 -0.00891 -1.07756 D16 -1.08587 0.00031 0.00066 -0.01143 -0.01076 -1.09663 D17 1.00619 0.00002 0.00070 -0.01659 -0.01590 0.99029 D18 3.10563 0.00034 0.00061 -0.01051 -0.00989 3.09574 D19 3.09255 0.00038 0.00084 0.01501 0.01584 3.10839 D20 -1.09896 0.00034 0.00088 0.01408 0.01497 -1.08399 D21 1.00049 0.00066 0.00080 0.02017 0.02098 1.02147 D22 -1.02304 -0.00020 -0.00041 0.01020 0.00978 -1.01325 D23 1.06865 -0.00024 -0.00037 0.00928 0.00891 1.07756 D24 -3.11509 0.00009 -0.00045 0.01536 0.01492 -3.10017 D25 1.08587 -0.00031 -0.00066 0.01143 0.01076 1.09663 D26 -3.10563 -0.00034 -0.00061 0.01051 0.00989 -3.09574 D27 -1.00619 -0.00002 -0.00070 0.01659 0.01590 -0.99029 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.06377 -0.00004 -0.00028 -0.00049 -0.00076 1.06301 D30 -1.06377 0.00004 0.00028 0.00049 0.00076 -1.06301 Item Value Threshold Converged? Maximum Force 0.008854 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.069741 0.001800 NO RMS Displacement 0.014970 0.001200 NO Predicted change in Energy=-4.483291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013232 -0.022918 0.015761 2 6 0 0.015104 0.026160 1.544884 3 6 0 1.459186 -0.004897 2.069080 4 1 0 1.474615 -0.003619 3.167110 5 1 0 1.967589 -0.910591 1.722593 6 1 0 2.029793 0.867436 1.728640 7 6 0 -0.733834 1.261243 2.069080 8 1 0 -0.740441 1.275244 3.167110 9 1 0 -0.263674 2.191570 1.728640 10 1 0 -1.772390 1.248686 1.722593 11 8 0 -0.674134 -1.167635 1.966383 12 1 0 -0.676698 -1.172076 2.932809 13 1 0 -1.047218 -0.041171 -0.343467 14 1 0 0.490851 0.850179 -0.414417 15 1 0 0.487954 -0.927503 -0.343467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530172 0.000000 3 C 2.526748 1.536594 0.000000 4 H 3.484976 2.182356 1.098139 0.000000 5 H 2.761320 2.172851 1.094901 1.775458 0.000000 6 H 2.810807 2.191001 1.096566 1.770919 1.779126 7 C 2.526748 1.536594 2.532281 2.771785 3.483476 8 H 3.484976 2.182356 2.771785 2.557727 3.768015 9 H 2.810807 2.191001 2.812226 3.147967 3.821253 10 H 2.761320 2.172851 3.483476 3.768015 4.318555 11 O 2.356289 1.441478 2.431782 2.722830 2.665372 12 H 3.204672 1.959769 2.582699 2.459336 2.919803 13 H 1.094763 2.167701 3.479046 4.322638 3.756802 14 H 1.096108 2.178119 2.799391 3.811049 3.138133 15 H 1.094763 2.167701 2.759507 3.761809 2.541300 6 7 8 9 10 6 H 0.000000 7 C 2.812226 0.000000 8 H 3.147967 1.098139 0.000000 9 H 2.648268 1.096566 1.770919 0.000000 10 H 3.821253 1.094901 1.775458 1.779126 0.000000 11 O 3.392530 2.431782 2.722830 3.392530 2.665372 12 H 3.596488 2.582699 2.459336 3.596488 2.919803 13 H 3.819318 2.759507 3.761809 3.145266 2.541300 14 H 2.638434 2.799391 3.811049 2.638434 3.138133 15 H 3.145266 3.479046 4.322638 3.819318 3.756802 11 12 13 14 15 11 O 0.000000 12 H 0.966440 0.000000 13 H 2.596829 3.485716 0.000000 14 H 3.331212 4.081251 1.779100 0.000000 15 H 2.596829 3.485716 1.772665 1.779100 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526316 0.145981 0.000000 2 6 0 -0.001869 0.013742 0.000000 3 6 0 0.487301 -0.706481 1.266141 4 1 0 1.583550 -0.769605 1.278863 5 1 0 0.167462 -0.159838 2.159278 6 1 0 0.095797 -1.729133 1.324134 7 6 0 0.487301 -0.706481 -1.266141 8 1 0 1.583550 -0.769605 -1.278863 9 1 0 0.095797 -1.729133 -1.324134 10 1 0 0.167462 -0.159838 -2.159278 11 8 0 0.487301 1.369682 0.000000 12 1 0 1.452798 1.326999 0.000000 13 1 0 -1.858749 0.695899 -0.886332 14 1 0 -2.005836 -0.839671 0.000000 15 1 0 -1.858749 0.695899 0.886332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6791042 4.6559534 4.4680090 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 198.7176790714 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.19D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000397 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670948388 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111748 0.000193554 -0.000069617 2 6 -0.000469688 -0.000813524 0.001039765 3 6 -0.000256291 0.000184534 -0.000263338 4 1 0.000057638 0.000024865 0.000016820 5 1 0.000067098 -0.000004623 -0.000015983 6 1 -0.000020889 -0.000149321 0.000103283 7 6 0.000287957 -0.000129687 -0.000263338 8 1 -0.000007285 0.000062349 0.000016820 9 1 -0.000118872 -0.000092752 0.000103283 10 1 -0.000037553 0.000055797 -0.000015983 11 8 0.000568070 0.000983927 -0.004995805 12 1 0.000083303 0.000144286 0.004113987 13 1 -0.000111731 0.000002470 -0.000018488 14 1 -0.000211511 -0.000366348 0.000267082 15 1 0.000058004 -0.000095527 -0.000018488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995805 RMS 0.001010157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109692 RMS 0.000537838 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-04 DEPred=-4.48D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 8.4853D-01 2.8281D-01 Trust test= 8.87D-01 RLast= 9.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.04463 Eigenvalues --- 0.05400 0.05408 0.05477 0.05510 0.05529 Eigenvalues --- 0.05551 0.06059 0.06477 0.14651 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16009 0.16344 0.18256 Eigenvalues --- 0.28112 0.28519 0.28573 0.32459 0.34728 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.35172 0.44238 RFO step: Lambda=-3.93447138D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.09207. Iteration 1 RMS(Cart)= 0.00149266 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 7.82D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89161 -0.00015 -0.00003 -0.00036 -0.00039 2.89122 R2 2.06880 0.00011 -0.00001 0.00027 0.00026 2.06906 R3 2.07134 -0.00049 -0.00049 -0.00064 -0.00113 2.07021 R4 2.06880 0.00011 -0.00001 0.00027 0.00026 2.06906 R5 2.90374 -0.00020 0.00062 -0.00143 -0.00081 2.90293 R6 2.90374 -0.00020 0.00062 -0.00143 -0.00081 2.90293 R7 2.72400 -0.00150 0.00050 -0.00444 -0.00394 2.72006 R8 2.07518 0.00002 -0.00032 0.00042 0.00010 2.07528 R9 2.06906 0.00004 -0.00008 0.00018 0.00010 2.06916 R10 2.07221 -0.00016 -0.00024 -0.00014 -0.00038 2.07183 R11 2.07518 0.00002 -0.00032 0.00042 0.00010 2.07528 R12 2.07221 -0.00016 -0.00024 -0.00014 -0.00038 2.07183 R13 2.06906 0.00004 -0.00008 0.00018 0.00010 2.06916 R14 1.82631 0.00411 0.00170 0.00745 0.00915 1.83545 A1 1.92403 0.00000 0.00073 -0.00095 -0.00021 1.92382 A2 1.93706 -0.00012 -0.00290 0.00302 0.00011 1.93717 A3 1.92403 0.00000 0.00073 -0.00095 -0.00021 1.92382 A4 1.89532 0.00005 0.00050 -0.00045 0.00005 1.89537 A5 1.88698 0.00002 0.00049 -0.00030 0.00020 1.88718 A6 1.89532 0.00005 0.00050 -0.00045 0.00005 1.89537 A7 1.93656 0.00004 0.00019 -0.00026 -0.00007 1.93649 A8 1.93656 0.00004 0.00019 -0.00026 -0.00007 1.93649 A9 1.83050 -0.00023 -0.00041 -0.00195 -0.00236 1.82814 A10 1.93684 -0.00006 0.00025 0.00037 0.00062 1.93746 A11 1.91014 0.00010 -0.00013 0.00101 0.00088 1.91102 A12 1.91014 0.00010 -0.00013 0.00101 0.00088 1.91102 A13 1.93295 0.00005 -0.00019 0.00048 0.00029 1.93324 A14 1.92319 0.00004 0.00012 0.00006 0.00018 1.92337 A15 1.94662 0.00009 -0.00136 0.00219 0.00084 1.94746 A16 1.88690 -0.00004 0.00041 -0.00061 -0.00019 1.88670 A17 1.87779 -0.00008 0.00087 -0.00162 -0.00074 1.87704 A18 1.89460 -0.00007 0.00020 -0.00064 -0.00044 1.89416 A19 1.93295 0.00005 -0.00019 0.00048 0.00029 1.93324 A20 1.94662 0.00009 -0.00136 0.00219 0.00084 1.94746 A21 1.92319 0.00004 0.00012 0.00006 0.00018 1.92337 A22 1.87779 -0.00008 0.00087 -0.00162 -0.00074 1.87704 A23 1.88690 -0.00004 0.00041 -0.00061 -0.00019 1.88670 A24 1.89460 -0.00007 0.00020 -0.00064 -0.00044 1.89416 A25 1.87285 -0.00034 -0.00450 0.00418 -0.00032 1.87252 D1 3.10169 0.00002 0.00048 -0.00083 -0.00035 3.10134 D2 -1.01979 0.00000 0.00107 -0.00073 0.00034 -1.01944 D3 1.04095 0.00001 0.00078 -0.00078 0.00000 1.04095 D4 -1.08085 0.00001 -0.00030 -0.00005 -0.00035 -1.08120 D5 1.08085 -0.00001 0.00030 0.00005 0.00035 1.08120 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01979 0.00000 -0.00107 0.00073 -0.00034 1.01944 D8 -3.10169 -0.00002 -0.00048 0.00083 0.00035 -3.10134 D9 -1.04095 -0.00001 -0.00078 0.00078 0.00000 -1.04095 D10 -3.10839 0.00008 0.00146 0.00083 0.00229 -3.10610 D11 -1.02147 0.00009 0.00193 0.00042 0.00235 -1.01911 D12 1.08399 0.00009 0.00138 0.00110 0.00248 1.08647 D13 1.01325 0.00003 0.00090 0.00109 0.00199 1.01524 D14 3.10017 0.00005 0.00137 0.00068 0.00205 3.10223 D15 -1.07756 0.00004 0.00082 0.00136 0.00218 -1.07538 D16 -1.09663 -0.00012 0.00099 -0.00108 -0.00009 -1.09672 D17 0.99029 -0.00010 0.00146 -0.00149 -0.00003 0.99026 D18 3.09574 -0.00011 0.00091 -0.00081 0.00010 3.09584 D19 3.10839 -0.00008 -0.00146 -0.00083 -0.00229 3.10610 D20 -1.08399 -0.00009 -0.00138 -0.00110 -0.00248 -1.08647 D21 1.02147 -0.00009 -0.00193 -0.00042 -0.00235 1.01911 D22 -1.01325 -0.00003 -0.00090 -0.00109 -0.00199 -1.01524 D23 1.07756 -0.00004 -0.00082 -0.00136 -0.00218 1.07538 D24 -3.10017 -0.00005 -0.00137 -0.00068 -0.00205 -3.10223 D25 1.09663 0.00012 -0.00099 0.00108 0.00009 1.09672 D26 -3.09574 0.00011 -0.00091 0.00081 -0.00010 -3.09584 D27 -0.99029 0.00010 -0.00146 0.00149 0.00003 -0.99026 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.06301 0.00003 0.00007 0.00087 0.00094 1.06395 D30 -1.06301 -0.00003 -0.00007 -0.00087 -0.00094 -1.06395 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.005289 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-2.375456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013456 -0.023306 0.016277 2 6 0 0.015308 0.026514 1.545161 3 6 0 1.459156 -0.004782 2.068731 4 1 0 1.475232 -0.005325 3.166806 5 1 0 1.968057 -0.909637 1.720618 6 1 0 2.029865 0.867989 1.730236 7 6 0 -0.733719 1.261275 2.068731 8 1 0 -0.742227 1.274926 3.166806 9 1 0 -0.263232 2.191910 1.730236 10 1 0 -1.771797 1.249569 1.720618 11 8 0 -0.673309 -1.166205 1.963584 12 1 0 -0.676598 -1.171903 2.934843 13 1 0 -1.047747 -0.041734 -0.342482 14 1 0 0.490206 0.849062 -0.414351 15 1 0 0.487730 -0.928242 -0.342482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529966 0.000000 3 C 2.526163 1.536165 0.000000 4 H 3.484587 2.182229 1.098193 0.000000 5 H 2.759847 2.172647 1.094954 1.775420 0.000000 6 H 2.811979 2.191067 1.096366 1.770319 1.778727 7 C 2.526163 1.536165 2.532115 2.772996 3.483337 8 H 3.484587 2.182229 2.772996 2.560501 3.769538 9 H 2.811979 2.191067 2.811877 3.148623 3.820777 10 H 2.759847 2.172647 3.483337 3.769538 4.318412 11 O 2.352367 1.439393 2.430508 2.722428 2.664897 12 H 3.205786 1.961162 2.583364 2.458675 2.921871 13 H 1.094900 2.167472 3.478487 4.322250 3.755624 14 H 1.095509 2.177567 2.798859 3.811160 3.136106 15 H 1.094900 2.167472 2.758694 3.760590 2.539310 6 7 8 9 10 6 H 0.000000 7 C 2.811877 0.000000 8 H 3.148623 1.098193 0.000000 9 H 2.647841 1.096366 1.770319 0.000000 10 H 3.820777 1.094954 1.775420 1.778727 0.000000 11 O 3.391099 2.430508 2.722428 3.391099 2.664897 12 H 3.596830 2.583364 2.458675 3.596830 2.921871 13 H 3.820400 2.758694 3.760590 3.146552 2.539310 14 H 2.640107 2.798859 3.811160 2.640107 3.136106 15 H 3.146552 3.478487 4.322250 3.820400 3.755624 11 12 13 14 15 11 O 0.000000 12 H 0.971281 0.000000 13 H 2.592794 3.486530 0.000000 14 H 3.327108 4.082013 1.778758 0.000000 15 H 2.592794 3.486530 1.773016 1.778758 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525130 0.148527 0.000000 2 6 0 -0.001126 0.013590 0.000000 3 6 0 0.486558 -0.706873 1.266057 4 1 0 1.582838 -0.770081 1.280250 5 1 0 0.165711 -0.160733 2.159206 6 1 0 0.095730 -1.729577 1.323920 7 6 0 0.486558 -0.706873 -1.266057 8 1 0 1.582838 -0.770081 -1.280250 9 1 0 0.095730 -1.729577 -1.323920 10 1 0 0.165711 -0.160733 -2.159206 11 8 0 0.486558 1.367848 0.000000 12 1 0 1.456902 1.325195 0.000000 13 1 0 -1.856410 0.699128 -0.886508 14 1 0 -2.006255 -0.835678 0.000000 15 1 0 -1.856410 0.699128 0.886508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6845913 4.6618293 4.4683399 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 198.7731723650 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000492 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670970497 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066953 0.000115966 -0.000263466 2 6 -0.000189861 -0.000328848 0.000410181 3 6 0.000010447 0.000127679 -0.000068088 4 1 0.000007903 -0.000000871 0.000017108 5 1 0.000022562 -0.000005147 0.000004813 6 1 -0.000002416 -0.000023649 0.000007961 7 6 0.000105350 0.000072887 -0.000068088 8 1 -0.000004706 0.000006409 0.000017108 9 1 -0.000019273 -0.000013917 0.000007961 10 1 -0.000015738 0.000016966 0.000004813 11 8 0.000023845 0.000041301 0.000328475 12 1 0.000049228 0.000085265 -0.000470455 13 1 -0.000018912 -0.000013121 0.000005651 14 1 -0.000033475 -0.000057981 0.000060373 15 1 -0.000001907 -0.000022939 0.000005651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470455 RMS 0.000132950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474182 RMS 0.000072294 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= -2.21D-05 DEPred=-2.38D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 8.4853D-01 3.9751D-02 Trust test= 9.31D-01 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.04434 Eigenvalues --- 0.05394 0.05402 0.05477 0.05508 0.05525 Eigenvalues --- 0.05550 0.06110 0.06497 0.14614 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16344 0.18389 Eigenvalues --- 0.27943 0.28519 0.28534 0.32091 0.34730 Eigenvalues --- 0.34775 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34952 0.49673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.31563784D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93295 0.06705 Iteration 1 RMS(Cart)= 0.00045434 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89122 0.00019 0.00003 0.00058 0.00061 2.89183 R2 2.06906 0.00002 -0.00002 0.00007 0.00005 2.06911 R3 2.07021 -0.00008 0.00008 -0.00032 -0.00024 2.06997 R4 2.06906 0.00002 -0.00002 0.00007 0.00005 2.06911 R5 2.90293 0.00002 0.00005 -0.00003 0.00003 2.90296 R6 2.90293 0.00002 0.00005 -0.00003 0.00003 2.90296 R7 2.72006 -0.00018 0.00026 -0.00096 -0.00069 2.71937 R8 2.07528 0.00002 -0.00001 0.00007 0.00006 2.07535 R9 2.06916 0.00001 -0.00001 0.00005 0.00004 2.06921 R10 2.07183 -0.00002 0.00003 -0.00009 -0.00007 2.07176 R11 2.07528 0.00002 -0.00001 0.00007 0.00006 2.07535 R12 2.07183 -0.00002 0.00003 -0.00009 -0.00007 2.07176 R13 2.06916 0.00001 -0.00001 0.00005 0.00004 2.06921 R14 1.83545 -0.00047 -0.00061 -0.00030 -0.00091 1.83454 A1 1.92382 0.00000 0.00001 -0.00007 -0.00005 1.92377 A2 1.93717 -0.00004 -0.00001 -0.00015 -0.00016 1.93701 A3 1.92382 0.00000 0.00001 -0.00007 -0.00005 1.92377 A4 1.89537 0.00002 0.00000 0.00014 0.00014 1.89551 A5 1.88718 0.00000 -0.00001 0.00001 -0.00001 1.88718 A6 1.89537 0.00002 0.00000 0.00014 0.00014 1.89551 A7 1.93649 0.00000 0.00000 -0.00044 -0.00044 1.93605 A8 1.93649 0.00000 0.00000 -0.00044 -0.00044 1.93605 A9 1.82814 -0.00001 0.00016 0.00006 0.00022 1.82836 A10 1.93746 -0.00005 -0.00004 -0.00057 -0.00062 1.93684 A11 1.91102 0.00004 -0.00006 0.00074 0.00068 1.91170 A12 1.91102 0.00004 -0.00006 0.00074 0.00068 1.91170 A13 1.93324 0.00000 -0.00002 0.00004 0.00002 1.93326 A14 1.92337 0.00002 -0.00001 0.00016 0.00014 1.92352 A15 1.94746 0.00001 -0.00006 0.00018 0.00013 1.94758 A16 1.88670 -0.00001 0.00001 -0.00012 -0.00010 1.88660 A17 1.87704 -0.00001 0.00005 -0.00014 -0.00009 1.87695 A18 1.89416 -0.00002 0.00003 -0.00014 -0.00011 1.89405 A19 1.93324 0.00000 -0.00002 0.00004 0.00002 1.93326 A20 1.94746 0.00001 -0.00006 0.00018 0.00013 1.94758 A21 1.92337 0.00002 -0.00001 0.00016 0.00014 1.92352 A22 1.87704 -0.00001 0.00005 -0.00014 -0.00009 1.87695 A23 1.88670 -0.00001 0.00001 -0.00012 -0.00010 1.88660 A24 1.89416 -0.00002 0.00003 -0.00014 -0.00011 1.89405 A25 1.87252 -0.00017 0.00002 -0.00093 -0.00091 1.87161 D1 3.10134 0.00004 0.00002 0.00065 0.00067 3.10202 D2 -1.01944 -0.00004 -0.00002 -0.00072 -0.00075 -1.02019 D3 1.04095 0.00000 0.00000 -0.00004 -0.00004 1.04091 D4 -1.08120 0.00004 0.00002 0.00069 0.00071 -1.08049 D5 1.08120 -0.00004 -0.00002 -0.00069 -0.00071 1.08049 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01944 0.00004 0.00002 0.00072 0.00075 1.02019 D8 -3.10134 -0.00004 -0.00002 -0.00065 -0.00067 -3.10202 D9 -1.04095 0.00000 0.00000 0.00004 0.00004 -1.04091 D10 -3.10610 -0.00002 -0.00015 -0.00020 -0.00035 -3.10645 D11 -1.01911 -0.00002 -0.00016 -0.00022 -0.00038 -1.01949 D12 1.08647 -0.00002 -0.00017 -0.00017 -0.00034 1.08613 D13 1.01524 0.00003 -0.00013 0.00110 0.00097 1.01621 D14 3.10223 0.00003 -0.00014 0.00108 0.00094 3.10317 D15 -1.07538 0.00003 -0.00015 0.00113 0.00098 -1.07440 D16 -1.09672 -0.00001 0.00001 0.00006 0.00006 -1.09666 D17 0.99026 -0.00001 0.00000 0.00004 0.00004 0.99030 D18 3.09584 -0.00001 -0.00001 0.00009 0.00008 3.09592 D19 3.10610 0.00002 0.00015 0.00020 0.00035 3.10645 D20 -1.08647 0.00002 0.00017 0.00017 0.00034 -1.08613 D21 1.01911 0.00002 0.00016 0.00022 0.00038 1.01949 D22 -1.01524 -0.00003 0.00013 -0.00110 -0.00097 -1.01621 D23 1.07538 -0.00003 0.00015 -0.00113 -0.00098 1.07440 D24 -3.10223 -0.00003 0.00014 -0.00108 -0.00094 -3.10317 D25 1.09672 0.00001 -0.00001 -0.00006 -0.00006 1.09666 D26 -3.09584 0.00001 0.00001 -0.00009 -0.00008 -3.09592 D27 -0.99026 0.00001 0.00000 -0.00004 -0.00004 -0.99030 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.06395 -0.00001 -0.00006 0.00012 0.00005 1.06401 D30 -1.06395 0.00001 0.00006 -0.00012 -0.00005 -1.06401 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-6.677266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013538 -0.023449 0.016297 2 6 0 0.014921 0.025845 1.545527 3 6 0 1.458939 -0.004645 2.068719 4 1 0 1.475330 -0.005231 3.166823 5 1 0 1.968403 -0.909176 1.720516 6 1 0 2.029143 0.868405 1.730207 7 6 0 -0.733492 1.261156 2.068719 8 1 0 -0.742195 1.275058 3.166823 9 1 0 -0.262510 2.191492 1.730207 10 1 0 -1.771571 1.250099 1.720516 11 8 0 -0.673559 -1.166639 1.963586 12 1 0 -0.676498 -1.171728 2.934367 13 1 0 -1.047801 -0.041788 -0.342632 14 1 0 0.490186 0.849027 -0.413711 15 1 0 0.487711 -0.928316 -0.342632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530289 0.000000 3 C 2.526060 1.536179 0.000000 4 H 3.484663 2.182284 1.098227 0.000000 5 H 2.759885 2.172781 1.094978 1.775399 0.000000 6 H 2.811661 2.191143 1.096330 1.770259 1.778646 7 C 2.526060 1.536179 2.531601 2.772808 3.483077 8 H 3.484663 2.182284 2.772808 2.560578 3.769619 9 H 2.811661 2.191143 2.810871 3.147944 3.819845 10 H 2.759885 2.172781 3.483077 3.769619 4.318551 11 O 2.352540 1.439026 2.430809 2.722936 2.665584 12 H 3.205182 1.959877 2.582928 2.458682 2.921963 13 H 1.094927 2.167740 3.478468 4.322477 3.755853 14 H 1.095381 2.177641 2.798160 3.810577 3.135495 15 H 1.094927 2.167740 2.758816 3.760819 2.539566 6 7 8 9 10 6 H 0.000000 7 C 2.810871 0.000000 8 H 3.147944 1.098227 0.000000 9 H 2.646174 1.096330 1.770259 0.000000 10 H 3.819845 1.094978 1.775399 1.778646 0.000000 11 O 3.391235 2.430809 2.722936 3.391235 2.665584 12 H 3.596198 2.582928 2.458682 3.596198 2.921963 13 H 3.820039 2.758816 3.760819 3.146567 2.539566 14 H 2.639157 2.798160 3.810577 2.639157 3.135495 15 H 3.146567 3.478468 4.322477 3.820039 3.755853 11 12 13 14 15 11 O 0.000000 12 H 0.970799 0.000000 13 H 2.593065 3.486166 0.000000 14 H 3.326973 4.080959 1.778765 0.000000 15 H 2.593065 3.486166 1.773057 1.778765 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525157 0.148472 0.000000 2 6 0 -0.000775 0.014153 0.000000 3 6 0 0.486506 -0.707064 1.265801 4 1 0 1.582810 -0.770373 1.280289 5 1 0 0.165530 -0.161487 2.159275 6 1 0 0.095680 -1.729763 1.323087 7 6 0 0.486506 -0.707064 -1.265801 8 1 0 1.582810 -0.770373 -1.280289 9 1 0 0.095680 -1.729763 -1.323087 10 1 0 0.165530 -0.161487 -2.159275 11 8 0 0.486506 1.368167 0.000000 12 1 0 1.456338 1.324855 0.000000 13 1 0 -1.856623 0.698984 -0.886528 14 1 0 -2.005652 -0.835898 0.000000 15 1 0 -1.856623 0.698984 0.886528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847647 4.6610551 4.4689852 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 198.7772568155 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670971206 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013115 0.000022715 -0.000103202 2 6 -0.000040144 -0.000069532 0.000023974 3 6 0.000026432 0.000006628 0.000001251 4 1 0.000006756 -0.000002802 0.000007472 5 1 0.000014206 -0.000003976 0.000007764 6 1 -0.000017456 -0.000006147 -0.000007396 7 6 -0.000007476 0.000026205 0.000001251 8 1 -0.000005804 0.000004450 0.000007472 9 1 0.000003405 -0.000018191 -0.000007396 10 1 -0.000010546 0.000010315 0.000007764 11 8 0.000039002 0.000067554 0.000024607 12 1 -0.000010203 -0.000017672 0.000003074 13 1 -0.000002465 -0.000008250 0.000008677 14 1 -0.000002909 -0.000005039 0.000016010 15 1 -0.000005912 -0.000006260 0.000008677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103202 RMS 0.000025439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071490 RMS 0.000015297 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= -7.09D-07 DEPred=-6.68D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.74D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.04229 Eigenvalues --- 0.05393 0.05401 0.05478 0.05521 0.05524 Eigenvalues --- 0.05551 0.06051 0.06493 0.14666 0.15684 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16239 0.16338 0.19561 Eigenvalues --- 0.25977 0.28366 0.28519 0.31879 0.34634 Eigenvalues --- 0.34738 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.35059 0.50957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.68894847D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06913 -0.06887 -0.00026 Iteration 1 RMS(Cart)= 0.00015409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89183 0.00007 0.00004 0.00026 0.00030 2.89213 R2 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R3 2.06997 -0.00001 -0.00002 -0.00003 -0.00005 2.06992 R4 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R5 2.90296 0.00003 0.00000 0.00011 0.00011 2.90307 R6 2.90296 0.00003 0.00000 0.00011 0.00011 2.90307 R7 2.71937 -0.00005 -0.00005 -0.00019 -0.00024 2.71913 R8 2.07535 0.00001 0.00000 0.00003 0.00003 2.07538 R9 2.06921 0.00001 0.00000 0.00003 0.00003 2.06924 R10 2.07176 -0.00001 0.00000 -0.00004 -0.00004 2.07172 R11 2.07535 0.00001 0.00000 0.00003 0.00003 2.07538 R12 2.07176 -0.00001 0.00000 -0.00004 -0.00004 2.07172 R13 2.06921 0.00001 0.00000 0.00003 0.00003 2.06924 R14 1.83454 0.00000 -0.00006 0.00002 -0.00004 1.83450 A1 1.92377 -0.00001 0.00000 -0.00003 -0.00004 1.92373 A2 1.93701 -0.00002 -0.00001 -0.00012 -0.00013 1.93688 A3 1.92377 -0.00001 0.00000 -0.00003 -0.00004 1.92373 A4 1.89551 0.00001 0.00001 0.00009 0.00010 1.89561 A5 1.88718 0.00000 0.00000 0.00001 0.00001 1.88718 A6 1.89551 0.00001 0.00001 0.00009 0.00010 1.89561 A7 1.93605 0.00000 -0.00003 -0.00004 -0.00007 1.93598 A8 1.93605 0.00000 -0.00003 -0.00004 -0.00007 1.93598 A9 1.82836 0.00002 0.00001 0.00019 0.00020 1.82856 A10 1.93684 0.00000 -0.00004 -0.00007 -0.00011 1.93673 A11 1.91170 0.00000 0.00005 -0.00001 0.00004 1.91174 A12 1.91170 0.00000 0.00005 -0.00001 0.00004 1.91174 A13 1.93326 0.00001 0.00000 0.00006 0.00006 1.93333 A14 1.92352 0.00002 0.00001 0.00017 0.00018 1.92369 A15 1.94758 -0.00003 0.00001 -0.00018 -0.00017 1.94741 A16 1.88660 -0.00001 -0.00001 -0.00007 -0.00008 1.88652 A17 1.87695 0.00001 -0.00001 0.00002 0.00002 1.87697 A18 1.89405 0.00000 -0.00001 0.00000 -0.00001 1.89404 A19 1.93326 0.00001 0.00000 0.00006 0.00006 1.93333 A20 1.94758 -0.00003 0.00001 -0.00018 -0.00017 1.94741 A21 1.92352 0.00002 0.00001 0.00017 0.00018 1.92369 A22 1.87695 0.00001 -0.00001 0.00002 0.00002 1.87697 A23 1.88660 -0.00001 -0.00001 -0.00007 -0.00008 1.88652 A24 1.89405 0.00000 -0.00001 0.00000 -0.00001 1.89404 A25 1.87161 0.00004 -0.00006 0.00025 0.00019 1.87180 D1 3.10202 0.00000 0.00005 0.00006 0.00010 3.10212 D2 -1.02019 0.00000 -0.00005 -0.00009 -0.00014 -1.02033 D3 1.04091 0.00000 0.00000 -0.00002 -0.00002 1.04089 D4 -1.08049 0.00000 0.00005 0.00007 0.00012 -1.08037 D5 1.08049 0.00000 -0.00005 -0.00007 -0.00012 1.08037 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02019 0.00000 0.00005 0.00009 0.00014 1.02033 D8 -3.10202 0.00000 -0.00005 -0.00006 -0.00010 -3.10212 D9 -1.04091 0.00000 0.00000 0.00002 0.00002 -1.04089 D10 -3.10645 -0.00001 -0.00002 -0.00021 -0.00023 -3.10668 D11 -1.01949 -0.00001 -0.00003 -0.00015 -0.00017 -1.01966 D12 1.08613 -0.00001 -0.00002 -0.00016 -0.00018 1.08595 D13 1.01621 0.00000 0.00007 -0.00008 -0.00001 1.01620 D14 3.10317 0.00000 0.00007 -0.00001 0.00005 3.10322 D15 -1.07440 0.00000 0.00007 -0.00003 0.00004 -1.07435 D16 -1.09666 0.00000 0.00000 -0.00001 0.00000 -1.09667 D17 0.99030 0.00001 0.00000 0.00005 0.00006 0.99036 D18 3.09592 0.00001 0.00001 0.00004 0.00005 3.09597 D19 3.10645 0.00001 0.00002 0.00021 0.00023 3.10668 D20 -1.08613 0.00001 0.00002 0.00016 0.00018 -1.08595 D21 1.01949 0.00001 0.00003 0.00015 0.00017 1.01966 D22 -1.01621 0.00000 -0.00007 0.00008 0.00001 -1.01620 D23 1.07440 0.00000 -0.00007 0.00003 -0.00004 1.07435 D24 -3.10317 0.00000 -0.00007 0.00001 -0.00005 -3.10322 D25 1.09666 0.00000 0.00000 0.00001 0.00000 1.09667 D26 -3.09592 -0.00001 -0.00001 -0.00004 -0.00005 -3.09597 D27 -0.99030 -0.00001 0.00000 -0.00005 -0.00006 -0.99036 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.06401 0.00000 0.00000 -0.00005 -0.00005 1.06396 D30 -1.06401 0.00000 0.00000 0.00005 0.00005 -1.06396 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-4.562352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(2,11) 1.439 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R9 R(3,5) 1.095 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0982 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0963 -DE/DX = 0.0 ! ! R13 R(7,10) 1.095 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.224 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.9826 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.224 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.6047 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.1272 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.6047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9276 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.9276 -DE/DX = 0.0 ! ! A9 A(1,2,11) 104.7572 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.973 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5325 -DE/DX = 0.0 ! ! A12 A(7,2,11) 109.5325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7679 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2093 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.5882 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.0942 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5415 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5212 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7679 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.5882 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.2093 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5415 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.0942 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.5212 -DE/DX = 0.0 ! ! A25 A(2,11,12) 107.2356 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.7324 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -58.4526 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 59.6399 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -61.9075 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 61.9075 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.4526 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) -177.7324 -DE/DX = 0.0 ! ! D9 D(15,1,2,11) -59.6399 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.9866 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -58.4125 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.2306 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.2244 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.7986 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -61.5583 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -62.8341 -DE/DX = 0.0 ! ! D17 D(11,2,3,5) 56.74 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 177.3832 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 177.9866 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -62.2306 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 58.4125 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -58.2244 -DE/DX = 0.0 ! ! D23 D(3,2,7,9) 61.5583 -DE/DX = 0.0 ! ! D24 D(3,2,7,10) -177.7986 -DE/DX = 0.0 ! ! D25 D(11,2,7,8) 62.8341 -DE/DX = 0.0 ! ! D26 D(11,2,7,9) -177.3832 -DE/DX = 0.0 ! ! D27 D(11,2,7,10) -56.74 -DE/DX = 0.0 ! ! D28 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(3,2,11,12) 60.9631 -DE/DX = 0.0 ! ! D30 D(7,2,11,12) -60.9631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013538 -0.023449 0.016297 2 6 0 0.014921 0.025845 1.545527 3 6 0 1.458939 -0.004645 2.068719 4 1 0 1.475330 -0.005231 3.166823 5 1 0 1.968403 -0.909176 1.720516 6 1 0 2.029143 0.868405 1.730207 7 6 0 -0.733492 1.261156 2.068719 8 1 0 -0.742195 1.275058 3.166823 9 1 0 -0.262510 2.191492 1.730207 10 1 0 -1.771571 1.250099 1.720516 11 8 0 -0.673559 -1.166639 1.963586 12 1 0 -0.676498 -1.171728 2.934367 13 1 0 -1.047801 -0.041788 -0.342632 14 1 0 0.490186 0.849027 -0.413711 15 1 0 0.487711 -0.928316 -0.342632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530289 0.000000 3 C 2.526060 1.536179 0.000000 4 H 3.484663 2.182284 1.098227 0.000000 5 H 2.759885 2.172781 1.094978 1.775399 0.000000 6 H 2.811661 2.191143 1.096330 1.770259 1.778646 7 C 2.526060 1.536179 2.531601 2.772808 3.483077 8 H 3.484663 2.182284 2.772808 2.560578 3.769619 9 H 2.811661 2.191143 2.810871 3.147944 3.819845 10 H 2.759885 2.172781 3.483077 3.769619 4.318551 11 O 2.352540 1.439026 2.430809 2.722936 2.665584 12 H 3.205182 1.959877 2.582928 2.458682 2.921963 13 H 1.094927 2.167740 3.478468 4.322477 3.755853 14 H 1.095381 2.177641 2.798160 3.810577 3.135495 15 H 1.094927 2.167740 2.758816 3.760819 2.539566 6 7 8 9 10 6 H 0.000000 7 C 2.810871 0.000000 8 H 3.147944 1.098227 0.000000 9 H 2.646174 1.096330 1.770259 0.000000 10 H 3.819845 1.094978 1.775399 1.778646 0.000000 11 O 3.391235 2.430809 2.722936 3.391235 2.665584 12 H 3.596198 2.582928 2.458682 3.596198 2.921963 13 H 3.820039 2.758816 3.760819 3.146567 2.539566 14 H 2.639157 2.798160 3.810577 2.639157 3.135495 15 H 3.146567 3.478468 4.322477 3.820039 3.755853 11 12 13 14 15 11 O 0.000000 12 H 0.970799 0.000000 13 H 2.593065 3.486166 0.000000 14 H 3.326973 4.080959 1.778765 0.000000 15 H 2.593065 3.486166 1.773057 1.778765 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525157 0.148472 0.000000 2 6 0 -0.000775 0.014153 0.000000 3 6 0 0.486506 -0.707064 1.265801 4 1 0 1.582810 -0.770373 1.280289 5 1 0 0.165530 -0.161487 2.159275 6 1 0 0.095680 -1.729763 1.323087 7 6 0 0.486506 -0.707064 -1.265801 8 1 0 1.582810 -0.770373 -1.280289 9 1 0 0.095680 -1.729763 -1.323087 10 1 0 0.165530 -0.161487 -2.159275 11 8 0 0.486506 1.368167 0.000000 12 1 0 1.456338 1.324855 0.000000 13 1 0 -1.856623 0.698984 -0.886528 14 1 0 -2.005652 -0.835898 0.000000 15 1 0 -1.856623 0.698984 0.886528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847647 4.6610551 4.4689852 ********************************************************************** 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 -- -19.13290 -10.23852 -10.17342 -10.17342 -10.16827 Alpha occ. eigenvalues -- -1.00755 -0.78177 -0.68764 -0.68649 -0.56263 Alpha occ. eigenvalues -- -0.48300 -0.44609 -0.44341 -0.40776 -0.39429 Alpha occ. eigenvalues -- -0.37620 -0.36426 -0.34854 -0.34338 -0.31226 Alpha occ. eigenvalues -- -0.25931 Alpha virt. eigenvalues -- 0.06603 0.11354 0.12948 0.15292 0.15996 Alpha virt. eigenvalues -- 0.16105 0.16731 0.19491 0.20056 0.21755 Alpha virt. eigenvalues -- 0.22471 0.24386 0.25810 0.25883 0.50510 Alpha virt. eigenvalues -- 0.50630 0.55511 0.57008 0.57590 0.61332 Alpha virt. eigenvalues -- 0.65390 0.68914 0.70248 0.73745 0.74038 Alpha virt. eigenvalues -- 0.84074 0.85885 0.88153 0.89264 0.90001 Alpha virt. eigenvalues -- 0.90292 0.91030 0.93490 0.93853 0.96239 Alpha virt. eigenvalues -- 0.97816 0.98545 1.03773 1.06076 1.18213 Alpha virt. eigenvalues -- 1.36961 1.39041 1.42025 1.44257 1.58063 Alpha virt. eigenvalues -- 1.72652 1.74585 1.75519 1.76872 1.83671 Alpha virt. eigenvalues -- 1.86540 1.89330 1.92294 2.08721 2.10060 Alpha virt. eigenvalues -- 2.14797 2.21697 2.21961 2.22376 2.25255 Alpha virt. eigenvalues -- 2.26548 2.29137 2.35537 2.43188 2.59766 Alpha virt. eigenvalues -- 2.62969 2.71535 2.72564 2.90843 3.76996 Alpha virt. eigenvalues -- 4.18031 4.30081 4.31450 4.62642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147948 0.394662 -0.067195 0.005821 -0.006548 -0.002131 2 C 0.394662 4.547797 0.377355 -0.026606 -0.025837 -0.022155 3 C -0.067195 0.377355 5.209133 0.358835 0.364501 0.344699 4 H 0.005821 -0.026606 0.358835 0.593358 -0.030701 -0.029102 5 H -0.006548 -0.025837 0.364501 -0.030701 0.559738 -0.026677 6 H -0.002131 -0.022155 0.344699 -0.029102 -0.026677 0.589022 7 C -0.067195 0.377355 -0.076844 -0.006675 0.006156 0.000653 8 H 0.005821 -0.026606 -0.006675 0.004493 -0.000089 0.000134 9 H -0.002131 -0.022155 0.000653 0.000134 -0.000137 0.000248 10 H -0.006548 -0.025837 0.006156 -0.000089 -0.000195 -0.000137 11 O -0.063029 0.248014 -0.053120 -0.001852 0.001777 0.003741 12 H 0.009047 -0.022528 -0.005465 0.005062 -0.000567 -0.000123 13 H 0.363939 -0.024287 0.005983 -0.000205 -0.000074 -0.000138 14 H 0.360529 -0.028312 -0.001769 -0.000054 0.000136 0.001514 15 H 0.363939 -0.024287 -0.006812 -0.000069 0.004538 0.000293 7 8 9 10 11 12 1 C -0.067195 0.005821 -0.002131 -0.006548 -0.063029 0.009047 2 C 0.377355 -0.026606 -0.022155 -0.025837 0.248014 -0.022528 3 C -0.076844 -0.006675 0.000653 0.006156 -0.053120 -0.005465 4 H -0.006675 0.004493 0.000134 -0.000089 -0.001852 0.005062 5 H 0.006156 -0.000089 -0.000137 -0.000195 0.001777 -0.000567 6 H 0.000653 0.000134 0.000248 -0.000137 0.003741 -0.000123 7 C 5.209133 0.358835 0.344699 0.364501 -0.053120 -0.005465 8 H 0.358835 0.593358 -0.029102 -0.030701 -0.001852 0.005062 9 H 0.344699 -0.029102 0.589022 -0.026677 0.003741 -0.000123 10 H 0.364501 -0.030701 -0.026677 0.559738 0.001777 -0.000567 11 O -0.053120 -0.001852 0.003741 0.001777 8.315507 0.224986 12 H -0.005465 0.005062 -0.000123 -0.000567 0.224986 0.410810 13 H -0.006812 -0.000069 0.000293 0.004538 0.000990 -0.000190 14 H -0.001769 -0.000054 0.001514 0.000136 0.003436 -0.000330 15 H 0.005983 -0.000205 -0.000138 -0.000074 0.000990 -0.000190 13 14 15 1 C 0.363939 0.360529 0.363939 2 C -0.024287 -0.028312 -0.024287 3 C 0.005983 -0.001769 -0.006812 4 H -0.000205 -0.000054 -0.000069 5 H -0.000074 0.000136 0.004538 6 H -0.000138 0.001514 0.000293 7 C -0.006812 -0.001769 0.005983 8 H -0.000069 -0.000054 -0.000205 9 H 0.000293 0.001514 -0.000138 10 H 0.004538 0.000136 -0.000074 11 O 0.000990 0.003436 0.000990 12 H -0.000190 -0.000330 -0.000190 13 H 0.560968 -0.028494 -0.028361 14 H -0.028494 0.585634 -0.028494 15 H -0.028361 -0.028494 0.560968 Mulliken charges: 1 1 C -0.436929 2 C 0.303427 3 C -0.449437 4 H 0.127648 5 H 0.153978 6 H 0.140159 7 C -0.449437 8 H 0.127648 9 H 0.140159 10 H 0.153978 11 O -0.631987 12 H 0.380582 13 H 0.151918 14 H 0.136374 15 H 0.151918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003280 2 C 0.303427 3 C -0.027651 7 C -0.027651 11 O -0.251405 Electronic spatial extent (au): = 450.0102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8405 Y= -1.2570 Z= 0.0000 Tot= 1.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9450 YY= -35.5308 ZZ= -33.1752 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9387 YY= -2.6471 ZZ= -0.2916 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3075 YYY= 0.5645 ZZZ= 0.0000 XYY= 1.4891 XXY= 6.4513 XXZ= 0.0000 XZZ= -0.5601 YZZ= 3.2362 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.5725 YYYY= -176.3749 ZZZZ= -212.3660 XXXY= 15.5334 XXXZ= 0.0000 YYYX= 13.9071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0375 XXZZ= -70.6888 YYZZ= -65.9565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1402 N-N= 1.987772568155D+02 E-N=-9.409806814058D+02 KE= 2.314636630507D+02 Symmetry A' KE= 1.836321616201D+02 Symmetry A" KE= 4.783150143061D+01 B after Tr= -0.020198 -0.034984 0.012832 Rot= 0.999995 0.002796 -0.001614 0.000000 Ang= 0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 O,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,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=1.53028853 B2=1.53617946 B3=1.09822663 B4=1.09497784 B5=1.0963303 B6=1.53617946 B7=1.09822663 B8=1.0963303 B9=1.09497784 B10=1.43902626 B11=0.97079872 B12=1.09492712 B13=1.09538077 B14=1.09492712 A1=110.92755358 A2=110.76787411 A3=110.20930511 A4=111.58823651 A5=110.92755358 A6=110.76787411 A7=111.58823651 A8=110.20930511 A9=104.75717819 A10=107.23562265 A11=110.22398633 A12=110.9825935 A13=110.22398633 D1=-177.98661718 D2=-58.4124913 D3=62.23063013 D4=123.81492982 D5=177.98661718 D6=-62.23063013 D7=58.4124913 D8=-118.09253509 D9=180. D10=177.73243348 D11=-61.90746491 D12=58.4526367 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H10O1\SBLOCK\23-Jan-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\tbutyl alcohol\\0,1\C, -0.008544602,-0.0147996848,0.0159812872\C,0.0199151269,0.0344940116,1. 5452108865\C,1.4639328879,0.0040046803,2.0684034176\H,1.4803241663,0.0 034188654,3.1665075595\H,1.973396885,-0.900526999,1.7202004045\H,2.034 1371082,0.8770548773,1.7298910569\C,-0.7284982891,1.2698054105,2.06840 34176\H,-0.7372012589,1.2837077665,3.1665075595\H,-0.2575167498,2.2001 418492,1.7298910569\H,-1.7665777004,1.2587483347,1.7202004045\O,-0.668 5656806,-1.157989727,1.9632698316\H,-0.6715038766,-1.1630788318,2.9340 507663\H,-1.0428070535,-0.033138217,-0.3429480574\H,0.4951794582,0.857 6759805,-0.4140272191\H,0.492704989,-0.9196665081,-0.3429480574\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-233.6709712\RMSD=3.667e-09\RMSF=2.5 44e-05\Dipole=0.2385683,0.4132125,0.3552878\Quadrupole=-0.6257068,-1.4 435967,2.0693035,-0.7083134,-0.6205997,-1.0749102\PG=CS [SG(C2H2O1),X( C2H8)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 54.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:36:34 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" -------------- tbutyl alcohol -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0135383484,-0.0234491072,0.0162972229 C,0,0.0149213805,0.0258445891,1.5455268222 C,0,1.4589391415,-0.0046447422,2.0687193534 H,0,1.4753304199,-0.0052305571,3.1668234952 H,0,1.9684031386,-0.9091764214,1.7205163403 H,0,2.0291433618,0.8684054548,1.7302069926 C,0,-0.7334920355,1.2611559881,2.0687193534 H,0,-0.7421950053,1.275058344,3.1668234952 H,0,-0.2625104962,2.1914924267,1.7302069926 H,0,-1.7715714468,1.2500989122,1.7205163403 O,0,-0.673559427,-1.1666391494,1.9635857673 H,0,-0.676497623,-1.1717282542,2.934366702 H,0,-1.0478007999,-0.0417876394,-0.3426321217 H,0,0.4901857118,0.849026558,-0.4137112834 H,0,0.4877112426,-0.9283159305,-0.3426321217 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5362 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5362 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.439 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.095 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.095 calculate D2E/DX2 analytically ! ! R14 R(11,12) 0.9708 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.224 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.9826 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.224 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.6047 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.1272 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.6047 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9276 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.9276 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 104.7572 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.973 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.5325 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 109.5325 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.7679 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.2093 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.5882 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.0942 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.5415 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.5212 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.7679 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 111.5882 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 110.2093 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.5415 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.0942 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.5212 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 107.2356 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 177.7324 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -58.4526 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 59.6399 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -61.9075 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 61.9075 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 58.4526 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) -177.7324 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,11) -59.6399 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -177.9866 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -58.4125 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 62.2306 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.2244 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 177.7986 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -61.5583 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -62.8341 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,5) 56.74 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 177.3832 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 177.9866 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) -62.2306 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,10) 58.4125 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -58.2244 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,9) 61.5583 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,10) -177.7986 calculate D2E/DX2 analytically ! ! D25 D(11,2,7,8) 62.8341 calculate D2E/DX2 analytically ! ! D26 D(11,2,7,9) -177.3832 calculate D2E/DX2 analytically ! ! D27 D(11,2,7,10) -56.74 calculate D2E/DX2 analytically ! ! D28 D(1,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,2,11,12) 60.9631 calculate D2E/DX2 analytically ! ! D30 D(7,2,11,12) -60.9631 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 -0.013538 -0.023449 0.016297 2 6 0 0.014921 0.025845 1.545527 3 6 0 1.458939 -0.004645 2.068719 4 1 0 1.475330 -0.005231 3.166823 5 1 0 1.968403 -0.909176 1.720516 6 1 0 2.029143 0.868405 1.730207 7 6 0 -0.733492 1.261156 2.068719 8 1 0 -0.742195 1.275058 3.166823 9 1 0 -0.262510 2.191492 1.730207 10 1 0 -1.771571 1.250099 1.720516 11 8 0 -0.673559 -1.166639 1.963586 12 1 0 -0.676498 -1.171728 2.934367 13 1 0 -1.047801 -0.041788 -0.342632 14 1 0 0.490186 0.849027 -0.413711 15 1 0 0.487711 -0.928316 -0.342632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530289 0.000000 3 C 2.526060 1.536179 0.000000 4 H 3.484663 2.182284 1.098227 0.000000 5 H 2.759885 2.172781 1.094978 1.775399 0.000000 6 H 2.811661 2.191143 1.096330 1.770259 1.778646 7 C 2.526060 1.536179 2.531601 2.772808 3.483077 8 H 3.484663 2.182284 2.772808 2.560578 3.769619 9 H 2.811661 2.191143 2.810871 3.147944 3.819845 10 H 2.759885 2.172781 3.483077 3.769619 4.318551 11 O 2.352540 1.439026 2.430809 2.722936 2.665584 12 H 3.205182 1.959877 2.582928 2.458682 2.921963 13 H 1.094927 2.167740 3.478468 4.322477 3.755853 14 H 1.095381 2.177641 2.798160 3.810577 3.135495 15 H 1.094927 2.167740 2.758816 3.760819 2.539566 6 7 8 9 10 6 H 0.000000 7 C 2.810871 0.000000 8 H 3.147944 1.098227 0.000000 9 H 2.646174 1.096330 1.770259 0.000000 10 H 3.819845 1.094978 1.775399 1.778646 0.000000 11 O 3.391235 2.430809 2.722936 3.391235 2.665584 12 H 3.596198 2.582928 2.458682 3.596198 2.921963 13 H 3.820039 2.758816 3.760819 3.146567 2.539566 14 H 2.639157 2.798160 3.810577 2.639157 3.135495 15 H 3.146567 3.478468 4.322477 3.820039 3.755853 11 12 13 14 15 11 O 0.000000 12 H 0.970799 0.000000 13 H 2.593065 3.486166 0.000000 14 H 3.326973 4.080959 1.778765 0.000000 15 H 2.593065 3.486166 1.773057 1.778765 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525157 0.148472 0.000000 2 6 0 -0.000775 0.014153 0.000000 3 6 0 0.486506 -0.707064 1.265801 4 1 0 1.582810 -0.770373 1.280289 5 1 0 0.165530 -0.161487 2.159275 6 1 0 0.095680 -1.729763 1.323087 7 6 0 0.486506 -0.707064 -1.265801 8 1 0 1.582810 -0.770373 -1.280289 9 1 0 0.095680 -1.729763 -1.323087 10 1 0 0.165530 -0.161487 -2.159275 11 8 0 0.486506 1.368167 0.000000 12 1 0 1.456338 1.324855 0.000000 13 1 0 -1.856623 0.698984 -0.886528 14 1 0 -2.005652 -0.835898 0.000000 15 1 0 -1.856623 0.698984 0.886528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847647 4.6610551 4.4689852 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 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 198.7772568155 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/200950/Gau-22611.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670971206 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15646959. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.71D-15 3.03D-09 XBig12= 2.81D+01 1.86D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.71D-15 3.03D-09 XBig12= 1.79D+00 3.26D-01. 33 vectors produced by pass 2 Test12= 4.71D-15 3.03D-09 XBig12= 2.02D-02 2.44D-02. 33 vectors produced by pass 3 Test12= 4.71D-15 3.03D-09 XBig12= 7.85D-05 1.36D-03. 33 vectors produced by pass 4 Test12= 4.71D-15 3.03D-09 XBig12= 9.18D-08 4.39D-05. 14 vectors produced by pass 5 Test12= 4.71D-15 3.03D-09 XBig12= 6.26D-11 1.15D-06. 3 vectors produced by pass 6 Test12= 4.71D-15 3.03D-09 XBig12= 4.67D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 182 with 33 vectors. Isotropic polarizability for W= 0.000000 47.04 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 -- -19.13290 -10.23852 -10.17342 -10.17342 -10.16827 Alpha occ. eigenvalues -- -1.00755 -0.78177 -0.68764 -0.68649 -0.56263 Alpha occ. eigenvalues -- -0.48300 -0.44609 -0.44341 -0.40776 -0.39429 Alpha occ. eigenvalues -- -0.37620 -0.36426 -0.34854 -0.34338 -0.31226 Alpha occ. eigenvalues -- -0.25931 Alpha virt. eigenvalues -- 0.06603 0.11354 0.12948 0.15292 0.15996 Alpha virt. eigenvalues -- 0.16105 0.16731 0.19491 0.20056 0.21755 Alpha virt. eigenvalues -- 0.22471 0.24386 0.25810 0.25883 0.50510 Alpha virt. eigenvalues -- 0.50630 0.55511 0.57008 0.57590 0.61332 Alpha virt. eigenvalues -- 0.65390 0.68914 0.70248 0.73745 0.74038 Alpha virt. eigenvalues -- 0.84074 0.85885 0.88153 0.89264 0.90001 Alpha virt. eigenvalues -- 0.90292 0.91030 0.93490 0.93853 0.96239 Alpha virt. eigenvalues -- 0.97816 0.98545 1.03773 1.06076 1.18213 Alpha virt. eigenvalues -- 1.36961 1.39041 1.42025 1.44257 1.58063 Alpha virt. eigenvalues -- 1.72652 1.74585 1.75519 1.76872 1.83671 Alpha virt. eigenvalues -- 1.86540 1.89330 1.92294 2.08721 2.10060 Alpha virt. eigenvalues -- 2.14797 2.21697 2.21961 2.22376 2.25255 Alpha virt. eigenvalues -- 2.26548 2.29137 2.35537 2.43188 2.59766 Alpha virt. eigenvalues -- 2.62969 2.71535 2.72564 2.90843 3.76996 Alpha virt. eigenvalues -- 4.18031 4.30081 4.31450 4.62642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147948 0.394662 -0.067195 0.005821 -0.006548 -0.002131 2 C 0.394662 4.547797 0.377355 -0.026606 -0.025837 -0.022155 3 C -0.067195 0.377355 5.209133 0.358835 0.364501 0.344699 4 H 0.005821 -0.026606 0.358835 0.593358 -0.030701 -0.029102 5 H -0.006548 -0.025837 0.364501 -0.030701 0.559738 -0.026677 6 H -0.002131 -0.022155 0.344699 -0.029102 -0.026677 0.589022 7 C -0.067195 0.377355 -0.076844 -0.006675 0.006156 0.000653 8 H 0.005821 -0.026606 -0.006675 0.004493 -0.000089 0.000134 9 H -0.002131 -0.022155 0.000653 0.000134 -0.000137 0.000248 10 H -0.006548 -0.025837 0.006156 -0.000089 -0.000195 -0.000137 11 O -0.063029 0.248014 -0.053120 -0.001852 0.001777 0.003741 12 H 0.009047 -0.022528 -0.005465 0.005062 -0.000567 -0.000123 13 H 0.363939 -0.024287 0.005983 -0.000205 -0.000074 -0.000138 14 H 0.360529 -0.028312 -0.001769 -0.000054 0.000136 0.001514 15 H 0.363939 -0.024287 -0.006812 -0.000069 0.004538 0.000293 7 8 9 10 11 12 1 C -0.067195 0.005821 -0.002131 -0.006548 -0.063029 0.009047 2 C 0.377355 -0.026606 -0.022155 -0.025837 0.248014 -0.022528 3 C -0.076844 -0.006675 0.000653 0.006156 -0.053120 -0.005465 4 H -0.006675 0.004493 0.000134 -0.000089 -0.001852 0.005062 5 H 0.006156 -0.000089 -0.000137 -0.000195 0.001777 -0.000567 6 H 0.000653 0.000134 0.000248 -0.000137 0.003741 -0.000123 7 C 5.209133 0.358835 0.344699 0.364501 -0.053120 -0.005465 8 H 0.358835 0.593358 -0.029102 -0.030701 -0.001852 0.005062 9 H 0.344699 -0.029102 0.589022 -0.026677 0.003741 -0.000123 10 H 0.364501 -0.030701 -0.026677 0.559738 0.001777 -0.000567 11 O -0.053120 -0.001852 0.003741 0.001777 8.315507 0.224986 12 H -0.005465 0.005062 -0.000123 -0.000567 0.224986 0.410810 13 H -0.006812 -0.000069 0.000293 0.004538 0.000990 -0.000190 14 H -0.001769 -0.000054 0.001514 0.000136 0.003436 -0.000330 15 H 0.005983 -0.000205 -0.000138 -0.000074 0.000990 -0.000190 13 14 15 1 C 0.363939 0.360529 0.363939 2 C -0.024287 -0.028312 -0.024287 3 C 0.005983 -0.001769 -0.006812 4 H -0.000205 -0.000054 -0.000069 5 H -0.000074 0.000136 0.004538 6 H -0.000138 0.001514 0.000293 7 C -0.006812 -0.001769 0.005983 8 H -0.000069 -0.000054 -0.000205 9 H 0.000293 0.001514 -0.000138 10 H 0.004538 0.000136 -0.000074 11 O 0.000990 0.003436 0.000990 12 H -0.000190 -0.000330 -0.000190 13 H 0.560968 -0.028494 -0.028361 14 H -0.028494 0.585634 -0.028494 15 H -0.028361 -0.028494 0.560968 Mulliken charges: 1 1 C -0.436929 2 C 0.303427 3 C -0.449437 4 H 0.127648 5 H 0.153978 6 H 0.140159 7 C -0.449437 8 H 0.127648 9 H 0.140159 10 H 0.153978 11 O -0.631987 12 H 0.380582 13 H 0.151918 14 H 0.136374 15 H 0.151918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003280 2 C 0.303427 3 C -0.027651 7 C -0.027651 11 O -0.251405 APT charges: 1 1 C 0.033983 2 C 0.537898 3 C 0.015061 4 H -0.039675 5 H -0.019711 6 H -0.019473 7 C 0.015061 8 H -0.039675 9 H -0.019473 10 H -0.019711 11 O -0.612251 12 H 0.219259 13 H -0.017389 14 H -0.016515 15 H -0.017389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017310 2 C 0.537898 3 C -0.063798 7 C -0.063798 11 O -0.392992 Electronic spatial extent (au): = 450.0102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8405 Y= -1.2570 Z= 0.0000 Tot= 1.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9450 YY= -35.5308 ZZ= -33.1752 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9387 YY= -2.6471 ZZ= -0.2916 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3075 YYY= 0.5645 ZZZ= 0.0000 XYY= 1.4891 XXY= 6.4513 XXZ= 0.0000 XZZ= -0.5601 YZZ= 3.2362 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.5725 YYYY= -176.3749 ZZZZ= -212.3660 XXXY= 15.5334 XXXZ= 0.0000 YYYX= 13.9071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0375 XXZZ= -70.6888 YYZZ= -65.9565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1402 N-N= 1.987772568155D+02 E-N=-9.409806827277D+02 KE= 2.314636633581D+02 Symmetry A' KE= 1.836321619296D+02 Symmetry A" KE= 4.783150142849D+01 Exact polarizability: 49.162 0.074 45.638 0.000 0.000 46.324 Approx polarizability: 64.513 1.440 64.340 0.000 0.000 58.832 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0008 -0.0008 13.8350 19.2635 22.0743 Low frequencies --- 210.6904 262.3318 275.0358 Diagonal vibrational polarizability: 2.0095742 4.4397947 33.1147105 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 -- 210.6769 262.3287 275.0343 Red. masses -- 1.0134 1.0566 1.0498 Frc consts -- 0.0265 0.0428 0.0468 IR Inten -- 1.9214 5.4688 0.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.01 0.01 0.02 0.01 4 1 0.01 0.24 0.12 -0.04 -0.31 -0.12 -0.01 -0.33 -0.16 5 1 -0.22 -0.17 0.01 0.20 0.12 -0.02 0.32 0.27 -0.02 6 1 0.23 -0.10 -0.15 -0.29 0.07 0.11 -0.31 0.16 0.24 7 6 0.00 0.01 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.01 8 1 -0.01 -0.24 0.12 0.04 0.31 -0.12 -0.01 -0.33 0.16 9 1 -0.23 0.10 -0.15 0.29 -0.07 0.11 -0.31 0.16 -0.24 10 1 0.22 0.17 0.01 -0.20 -0.12 -0.02 0.32 0.27 0.02 11 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.21 -0.01 0.01 0.00 13 1 -0.06 -0.35 -0.19 -0.06 -0.31 -0.17 -0.02 -0.06 0.00 14 1 0.00 0.00 0.43 0.00 0.00 0.38 0.04 -0.07 0.00 15 1 0.06 0.35 -0.19 0.06 0.31 -0.17 -0.02 -0.06 0.00 4 5 6 A" A' A" Frequencies -- 315.6947 339.0074 342.2401 Red. masses -- 1.0919 2.3189 2.2036 Frc consts -- 0.0641 0.1570 0.1521 IR Inten -- 76.3239 1.3491 29.5633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.02 0.14 0.00 0.00 0.00 0.19 2 6 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 -0.04 3 6 -0.04 -0.03 0.02 0.09 -0.11 -0.12 -0.13 -0.04 -0.02 4 1 -0.05 -0.01 0.09 0.09 -0.21 -0.33 -0.13 -0.11 0.13 5 1 -0.11 -0.06 0.01 0.29 -0.21 0.02 -0.23 -0.09 -0.02 6 1 -0.04 -0.03 -0.04 0.02 -0.09 -0.20 -0.20 -0.02 -0.13 7 6 0.04 0.03 0.02 0.09 -0.11 0.12 0.13 0.04 -0.02 8 1 0.05 0.01 0.09 0.09 -0.21 0.33 0.13 0.11 0.13 9 1 0.04 0.03 -0.04 0.02 -0.09 0.20 0.20 0.02 -0.13 10 1 0.11 0.06 0.01 0.29 -0.21 -0.02 0.23 0.09 -0.02 11 8 0.00 0.00 -0.02 -0.14 0.06 0.00 0.00 0.00 -0.16 12 1 0.00 0.00 -0.92 -0.14 0.19 0.00 0.00 0.00 0.50 13 1 -0.01 0.15 0.14 0.07 0.20 0.00 -0.20 0.03 0.28 14 1 0.00 0.00 -0.11 -0.17 0.21 0.00 0.00 0.00 0.27 15 1 0.01 -0.15 0.14 0.07 0.20 0.00 0.20 -0.03 0.28 7 8 9 A' A' A" Frequencies -- 413.2920 459.5483 465.5292 Red. masses -- 2.1709 2.5301 2.9474 Frc consts -- 0.2185 0.3148 0.3763 IR Inten -- 0.4488 8.9826 12.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.00 0.19 0.05 0.00 0.00 0.00 0.08 2 6 -0.07 -0.14 0.00 0.14 -0.07 0.00 0.00 0.00 -0.16 3 6 0.08 0.06 0.07 -0.04 -0.04 0.11 -0.07 0.14 -0.11 4 1 0.09 0.23 -0.04 -0.05 -0.15 0.37 -0.06 0.22 -0.02 5 1 0.11 0.22 -0.02 -0.20 0.04 0.01 -0.15 0.34 -0.26 6 1 0.24 0.01 0.34 -0.16 0.00 0.09 -0.03 0.14 0.09 7 6 0.08 0.06 -0.07 -0.04 -0.04 -0.11 0.07 -0.14 -0.11 8 1 0.09 0.23 0.04 -0.05 -0.15 -0.37 0.06 -0.22 -0.02 9 1 0.24 0.01 -0.34 -0.16 0.00 -0.09 0.03 -0.14 0.09 10 1 0.11 0.22 0.02 -0.20 0.04 -0.01 0.15 -0.34 -0.26 11 8 -0.06 -0.16 0.00 -0.17 0.04 0.00 0.00 0.00 0.22 12 1 -0.06 -0.17 0.00 -0.16 0.37 0.00 0.00 0.00 -0.09 13 1 0.10 0.22 0.01 0.31 0.13 0.01 -0.25 0.05 0.21 14 1 -0.33 0.25 0.00 0.01 0.14 0.00 0.00 0.00 0.18 15 1 0.10 0.22 -0.01 0.31 0.13 -0.01 0.25 -0.05 0.21 10 11 12 A' A" A' Frequencies -- 750.2058 917.3030 931.5560 Red. masses -- 3.7765 1.6757 1.7951 Frc consts -- 1.2523 0.8308 0.9178 IR Inten -- 2.0679 0.0000 4.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.03 0.00 0.00 0.00 0.06 -0.13 -0.09 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.13 0.09 -0.11 0.00 3 6 -0.09 0.12 -0.22 -0.03 0.12 -0.06 0.03 0.02 -0.09 4 1 -0.09 0.16 -0.24 -0.05 -0.07 -0.18 0.02 -0.09 0.23 5 1 -0.10 0.17 -0.26 0.05 -0.19 0.17 -0.20 0.14 -0.25 6 1 -0.07 0.12 -0.19 -0.15 0.14 -0.47 -0.14 0.09 -0.08 7 6 -0.09 0.12 0.22 0.03 -0.12 -0.06 0.03 0.02 0.09 8 1 -0.09 0.16 0.24 0.05 0.07 -0.18 0.02 -0.09 -0.23 9 1 -0.07 0.12 0.19 0.15 -0.14 -0.47 -0.14 0.09 0.08 10 1 -0.10 0.17 0.26 -0.05 0.19 0.17 -0.20 0.14 0.25 11 8 -0.07 -0.18 0.00 0.00 0.00 0.02 0.04 0.07 0.00 12 1 -0.07 -0.13 0.00 0.00 0.00 -0.03 0.05 0.10 0.00 13 1 0.32 0.01 0.00 0.30 -0.05 -0.08 0.13 0.13 0.04 14 1 0.21 0.00 0.00 0.00 0.00 -0.10 -0.62 0.16 0.00 15 1 0.32 0.01 0.00 -0.30 0.05 -0.08 0.13 0.13 -0.04 13 14 15 A' A" A' Frequencies -- 941.3179 971.4387 1040.6839 Red. masses -- 2.5278 1.2034 1.3639 Frc consts -- 1.3197 0.6691 0.8703 IR Inten -- 36.0750 0.0020 11.0728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.00 0.00 0.00 0.08 -0.04 0.11 0.00 2 6 0.13 0.14 0.00 0.00 0.00 0.01 0.07 -0.03 0.00 3 6 0.07 0.06 0.01 0.06 -0.02 -0.04 0.00 -0.06 -0.06 4 1 0.05 -0.25 0.29 0.05 -0.10 0.37 0.01 0.11 0.08 5 1 -0.08 -0.12 0.07 -0.23 0.16 -0.25 -0.10 0.23 -0.27 6 1 -0.22 0.16 -0.35 -0.14 0.06 0.04 0.05 -0.05 0.24 7 6 0.07 0.06 -0.01 -0.06 0.02 -0.04 0.00 -0.06 0.06 8 1 0.05 -0.25 -0.29 -0.05 0.10 0.37 0.01 0.11 -0.08 9 1 -0.22 0.16 0.35 0.14 -0.06 0.04 0.05 -0.05 -0.24 10 1 -0.08 -0.12 -0.07 0.23 -0.16 -0.25 -0.10 0.23 0.27 11 8 -0.07 -0.21 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.07 -0.01 0.00 0.00 0.00 0.01 0.01 0.36 0.00 13 1 -0.24 -0.03 -0.01 0.37 -0.08 -0.12 -0.31 -0.13 -0.04 14 1 0.07 -0.03 0.00 0.00 0.00 -0.15 0.39 -0.11 0.00 15 1 -0.24 -0.03 0.01 -0.37 0.08 -0.12 -0.31 -0.13 0.04 16 17 18 A" A' A' Frequencies -- 1057.9638 1175.8415 1256.0505 Red. masses -- 1.4072 1.4417 2.6096 Frc consts -- 0.9280 1.1744 2.4257 IR Inten -- 1.8504 53.9870 49.9774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.05 0.03 0.00 -0.01 -0.12 0.00 2 6 0.00 0.00 -0.06 -0.13 0.02 0.00 0.05 0.32 0.00 3 6 0.09 0.05 0.04 0.07 -0.03 -0.03 -0.02 -0.10 -0.02 4 1 0.07 -0.28 0.31 0.06 -0.11 0.31 0.00 0.20 0.10 5 1 -0.10 -0.15 0.09 -0.16 0.07 -0.17 0.07 0.18 -0.14 6 1 -0.20 0.13 -0.30 -0.11 0.04 0.06 0.10 -0.11 0.36 7 6 -0.09 -0.05 0.04 0.07 -0.03 0.03 -0.02 -0.10 0.02 8 1 -0.07 0.28 0.31 0.06 -0.11 -0.31 0.00 0.20 -0.10 9 1 0.20 -0.13 -0.30 -0.11 0.04 -0.06 0.10 -0.11 -0.36 10 1 0.10 0.15 0.09 -0.16 0.07 0.17 0.07 0.18 0.14 11 8 0.00 0.00 0.03 -0.03 0.05 0.00 -0.02 -0.06 0.00 12 1 0.00 0.00 0.00 -0.06 -0.74 0.00 -0.02 -0.05 0.00 13 1 -0.32 0.07 0.08 0.00 -0.04 -0.02 0.20 0.19 0.10 14 1 0.00 0.00 0.11 0.20 -0.04 0.00 -0.39 0.09 0.00 15 1 0.32 -0.07 0.08 0.00 -0.04 0.02 0.20 0.19 -0.10 19 20 21 A" A' A" Frequencies -- 1273.3637 1387.9523 1424.9312 Red. masses -- 2.7121 1.5255 1.2738 Frc consts -- 2.5909 1.7315 1.5238 IR Inten -- 26.2490 34.9045 9.3464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.03 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.34 0.18 -0.02 0.00 0.00 0.00 -0.04 3 6 0.02 -0.02 -0.09 -0.05 -0.01 0.02 0.03 -0.04 0.09 4 1 0.01 0.16 0.04 -0.03 0.06 -0.15 0.03 0.16 -0.35 5 1 -0.15 0.22 -0.30 0.11 0.13 -0.02 -0.16 0.31 -0.21 6 1 -0.14 0.06 0.02 0.12 -0.07 -0.11 -0.15 0.01 -0.39 7 6 -0.02 0.02 -0.09 -0.05 -0.01 -0.02 -0.03 0.04 0.09 8 1 -0.01 -0.16 0.04 -0.03 0.06 0.15 -0.03 -0.16 -0.35 9 1 0.14 -0.06 0.02 0.12 -0.07 0.11 0.15 -0.01 -0.39 10 1 0.15 -0.22 -0.30 0.11 0.13 0.02 0.16 -0.31 -0.21 11 8 0.00 0.00 -0.03 -0.05 0.05 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.07 -0.70 0.00 0.00 0.00 0.01 13 1 -0.36 0.16 0.12 -0.31 -0.07 0.06 0.00 -0.03 -0.01 14 1 0.00 0.00 0.30 -0.24 0.14 0.00 0.00 0.00 -0.06 15 1 0.36 -0.16 0.12 -0.31 -0.07 -0.06 0.00 0.03 -0.01 22 23 24 A' A' A" Frequencies -- 1432.1539 1453.2373 1504.4378 Red. masses -- 1.3990 1.2474 1.0482 Frc consts -- 1.6907 1.5522 1.3978 IR Inten -- 21.1947 2.2942 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.00 0.10 -0.01 0.00 0.00 0.00 -0.04 2 6 -0.09 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 3 6 0.05 -0.04 0.06 -0.01 0.04 -0.06 -0.02 0.01 0.01 4 1 0.05 0.15 -0.21 -0.02 -0.15 0.22 -0.03 -0.27 0.05 5 1 -0.19 0.16 -0.15 0.06 -0.27 0.16 0.05 0.20 -0.08 6 1 -0.23 0.06 -0.21 0.10 0.01 0.30 0.32 -0.13 -0.16 7 6 0.05 -0.04 -0.06 -0.01 0.04 0.06 0.02 -0.01 0.01 8 1 0.05 0.15 0.21 -0.02 -0.15 -0.22 0.03 0.27 0.05 9 1 -0.23 0.06 0.21 0.10 0.01 -0.30 -0.32 0.13 -0.16 10 1 -0.19 0.16 0.15 0.06 -0.27 -0.16 -0.05 -0.20 -0.08 11 8 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.02 0.24 0.00 0.01 0.12 0.00 0.00 0.00 0.00 13 1 -0.32 -0.02 0.15 -0.33 -0.08 0.11 0.22 0.24 0.04 14 1 -0.34 0.19 0.00 -0.34 0.20 0.00 0.00 0.00 0.49 15 1 -0.32 -0.02 -0.15 -0.33 -0.08 -0.11 -0.22 -0.24 0.04 25 26 27 A" A' A" Frequencies -- 1512.0119 1516.2943 1528.3317 Red. masses -- 1.0470 1.0440 1.0595 Frc consts -- 1.4103 1.4142 1.4581 IR Inten -- 0.0416 0.0065 2.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 3 6 -0.03 -0.03 -0.01 0.00 0.02 0.01 0.02 -0.02 0.00 4 1 0.00 0.24 0.35 -0.01 -0.30 -0.18 0.03 0.30 -0.01 5 1 0.46 0.19 0.04 -0.24 0.01 -0.08 0.03 -0.15 0.09 6 1 -0.04 -0.02 -0.25 0.21 -0.06 0.06 -0.31 0.11 0.08 7 6 0.03 0.03 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.00 8 1 0.00 -0.24 0.35 -0.01 -0.30 0.18 -0.03 -0.30 -0.01 9 1 0.04 0.02 -0.25 0.21 -0.06 -0.06 0.31 -0.11 0.08 10 1 -0.46 -0.19 0.04 -0.24 0.01 0.08 -0.03 0.15 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 13 1 -0.04 -0.04 -0.01 -0.10 0.37 0.28 0.26 0.25 0.03 14 1 0.00 0.00 -0.09 0.22 -0.13 0.00 0.00 0.00 0.52 15 1 0.04 0.04 -0.01 -0.10 0.37 -0.28 -0.26 -0.25 0.03 28 29 30 A' A' A" Frequencies -- 1535.1996 1546.5238 3035.5261 Red. masses -- 1.0837 1.0592 1.0380 Frc consts -- 1.5048 1.4926 5.6355 IR Inten -- 4.3032 6.3124 17.0846 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 2 6 -0.06 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.02 -0.02 0.02 4 1 -0.03 -0.29 0.16 0.00 0.20 0.29 -0.52 0.02 0.00 5 1 0.14 0.30 -0.11 0.35 0.09 0.06 0.10 -0.16 -0.24 6 1 0.35 -0.15 -0.26 -0.07 0.01 -0.18 0.14 0.33 -0.01 7 6 -0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.02 0.02 8 1 -0.03 -0.29 -0.16 0.00 0.20 -0.29 0.52 -0.02 0.00 9 1 0.35 -0.15 0.26 -0.07 0.01 0.18 -0.14 -0.33 -0.01 10 1 0.14 0.30 0.11 0.35 0.09 -0.06 -0.10 0.16 -0.24 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.15 0.00 0.00 0.04 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 -0.09 -0.13 0.31 0.25 0.00 0.00 0.00 14 1 -0.13 0.08 0.00 0.19 -0.11 0.00 0.00 0.00 0.00 15 1 0.02 -0.14 0.09 -0.13 0.31 -0.25 0.00 0.00 0.00 31 32 33 A' A' A" Frequencies -- 3041.1403 3058.5711 3097.9923 Red. masses -- 1.0377 1.0355 1.0994 Frc consts -- 5.6546 5.7072 6.2168 IR Inten -- 36.0454 8.0946 3.1122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 -0.02 0.01 0.00 0.00 0.06 0.03 -0.02 4 1 0.50 -0.02 0.00 -0.13 0.01 0.00 -0.45 0.03 0.00 5 1 -0.10 0.16 0.25 0.02 -0.03 -0.05 -0.05 0.11 0.16 6 1 -0.13 -0.33 0.01 0.02 0.06 0.00 -0.17 -0.47 0.02 7 6 -0.02 0.02 0.02 0.01 0.00 0.00 -0.06 -0.03 -0.02 8 1 0.50 -0.02 0.00 -0.13 0.01 0.00 0.45 -0.03 0.00 9 1 -0.13 -0.33 -0.01 0.02 0.06 0.00 0.17 0.47 0.02 10 1 -0.10 0.16 -0.25 0.02 -0.03 0.05 0.05 -0.11 0.16 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.06 0.10 0.16 -0.28 0.45 0.00 0.01 -0.01 14 1 0.06 0.13 0.00 0.25 0.53 0.00 0.00 0.00 0.00 15 1 0.03 -0.06 -0.10 0.16 -0.28 -0.45 0.00 -0.01 -0.01 34 35 36 A' A" A' Frequencies -- 3105.3357 3124.7179 3125.2766 Red. masses -- 1.0986 1.1030 1.1026 Frc consts -- 6.2415 6.3452 6.3452 IR Inten -- 62.7889 5.2528 4.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.03 0.02 0.01 -0.05 -0.04 0.01 -0.04 -0.03 4 1 0.46 -0.03 0.01 -0.10 0.00 -0.01 -0.10 0.00 -0.01 5 1 0.06 -0.12 -0.19 -0.17 0.28 0.46 -0.15 0.24 0.40 6 1 0.16 0.45 -0.02 0.12 0.30 -0.02 0.10 0.25 -0.02 7 6 -0.06 -0.03 -0.02 -0.01 0.05 -0.04 0.01 -0.04 0.03 8 1 0.46 -0.03 -0.01 0.10 0.00 -0.01 -0.10 0.00 0.01 9 1 0.16 0.45 0.02 -0.12 -0.30 -0.02 0.10 0.25 0.02 10 1 0.06 -0.12 0.19 0.17 -0.28 0.46 -0.15 0.24 -0.40 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.05 -0.07 0.13 -0.20 0.07 -0.12 0.21 14 1 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.21 -0.43 0.00 15 1 0.02 -0.03 -0.05 0.07 -0.13 -0.20 0.07 -0.12 -0.21 37 38 39 A" A' A' Frequencies -- 3132.5896 3133.0449 3726.7760 Red. masses -- 1.1026 1.1025 1.0659 Frc consts -- 6.3747 6.3760 8.7220 IR Inten -- 40.5014 57.9213 4.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.01 0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.00 4 1 0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.07 -0.11 -0.18 0.10 -0.17 -0.27 0.00 0.00 0.00 6 1 -0.04 -0.10 0.01 -0.09 -0.24 0.02 0.00 0.00 0.00 7 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 8 1 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.10 0.01 -0.09 -0.24 -0.02 0.00 0.00 0.00 10 1 -0.07 0.11 -0.18 0.10 -0.17 0.27 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -0.03 0.00 13 1 -0.20 0.34 -0.53 0.10 -0.16 0.28 0.00 0.00 0.00 14 1 0.00 0.00 0.02 -0.28 -0.57 0.00 0.00 0.00 0.00 15 1 0.20 -0.34 -0.53 0.10 -0.16 -0.28 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 -- 385.236257 387.195850 403.836912 X 0.879580 0.000000 0.475751 Y -0.475751 0.000000 0.879580 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22483 0.22370 0.21448 Rotational constants (GHZ): 4.68476 4.66106 4.46899 Zero-point vibrational energy 357809.8 (Joules/Mol) 85.51858 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 303.12 377.43 395.71 454.21 487.76 (Kelvin) 492.41 594.63 661.19 669.79 1079.38 1319.79 1340.30 1354.34 1397.68 1497.31 1522.17 1691.77 1807.17 1832.08 1996.95 2050.16 2060.55 2090.88 2164.55 2175.45 2181.61 2198.93 2208.81 2225.10 4367.44 4375.52 4400.60 4457.31 4467.88 4495.77 4496.57 4507.09 4507.75 5361.99 Zero-point correction= 0.136283 (Hartree/Particle) Thermal correction to Energy= 0.142968 Thermal correction to Enthalpy= 0.143912 Thermal correction to Gibbs Free Energy= 0.107337 Sum of electronic and zero-point Energies= -233.534689 Sum of electronic and thermal Energies= -233.528004 Sum of electronic and thermal Enthalpies= -233.527059 Sum of electronic and thermal Free Energies= -233.563634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.713 24.727 76.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.602 Vibrational 87.936 18.765 12.552 Vibration 1 0.643 1.825 2.038 Vibration 2 0.670 1.742 1.646 Vibration 3 0.677 1.719 1.564 Vibration 4 0.703 1.644 1.332 Vibration 5 0.719 1.598 1.217 Vibration 6 0.721 1.591 1.202 Vibration 7 0.777 1.441 0.915 Vibration 8 0.817 1.340 0.767 Vibration 9 0.823 1.327 0.750 Q Log10(Q) Ln(Q) Total Bot 0.425035D-49 -49.371576 -113.682254 Total V=0 0.206019D+14 13.313907 30.656405 Vib (Bot) 0.193063D-61 -61.714301 -142.102429 Vib (Bot) 1 0.942497D+00 -0.025720 -0.059222 Vib (Bot) 2 0.739563D+00 -0.131025 -0.301696 Vib (Bot) 3 0.700865D+00 -0.154366 -0.355440 Vib (Bot) 4 0.596981D+00 -0.224039 -0.515870 Vib (Bot) 5 0.548075D+00 -0.261160 -0.601343 Vib (Bot) 6 0.541788D+00 -0.266171 -0.612880 Vib (Bot) 7 0.427024D+00 -0.369548 -0.850916 Vib (Bot) 8 0.370258D+00 -0.431495 -0.993554 Vib (Bot) 9 0.363690D+00 -0.439269 -1.011455 Vib (V=0) 0.935799D+01 0.971183 2.236230 Vib (V=0) 1 0.156691D+01 0.195045 0.449107 Vib (V=0) 2 0.139272D+01 0.143865 0.331260 Vib (V=0) 3 0.136094D+01 0.133838 0.308173 Vib (V=0) 4 0.127871D+01 0.106771 0.245850 Vib (V=0) 5 0.124188D+01 0.094080 0.216626 Vib (V=0) 6 0.123725D+01 0.092457 0.212889 Vib (V=0) 7 0.115753D+01 0.063533 0.146291 Vib (V=0) 8 0.112217D+01 0.050057 0.115261 Vib (V=0) 9 0.111828D+01 0.048551 0.111792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.878574D+05 4.943778 11.383470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013113 0.000022712 -0.000103229 2 6 -0.000040130 -0.000069507 0.000023997 3 6 0.000026447 0.000006629 0.000001259 4 1 0.000006752 -0.000002802 0.000007466 5 1 0.000014204 -0.000003977 0.000007762 6 1 -0.000017461 -0.000006149 -0.000007397 7 6 -0.000007482 0.000026218 0.000001259 8 1 -0.000005802 0.000004447 0.000007466 9 1 0.000003406 -0.000018196 -0.000007397 10 1 -0.000010546 0.000010312 0.000007762 11 8 0.000038989 0.000067531 0.000024614 12 1 -0.000010201 -0.000017669 0.000003068 13 1 -0.000002466 -0.000008250 0.000008679 14 1 -0.000002909 -0.000005038 0.000016013 15 1 -0.000005911 -0.000006261 0.000008679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103229 RMS 0.000025439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071510 RMS 0.000015298 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 --- 0.00208 0.00304 0.00349 0.00395 0.03951 Eigenvalues --- 0.04596 0.04607 0.04620 0.04775 0.04794 Eigenvalues --- 0.04821 0.06306 0.06557 0.11877 0.12037 Eigenvalues --- 0.12482 0.12641 0.13104 0.14203 0.14605 Eigenvalues --- 0.15039 0.15247 0.16957 0.18212 0.19489 Eigenvalues --- 0.27007 0.27704 0.28986 0.33241 0.33407 Eigenvalues --- 0.33799 0.33948 0.34105 0.34114 0.34558 Eigenvalues --- 0.34585 0.34801 0.36213 0.50038 Angle between quadratic step and forces= 41.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017047 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.72D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89183 0.00007 0.00000 0.00028 0.00028 2.89211 R2 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R3 2.06997 -0.00001 0.00000 -0.00004 -0.00004 2.06993 R4 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R5 2.90296 0.00003 0.00000 0.00014 0.00014 2.90309 R6 2.90296 0.00003 0.00000 0.00014 0.00014 2.90309 R7 2.71937 -0.00005 0.00000 -0.00027 -0.00027 2.71909 R8 2.07535 0.00001 0.00000 0.00002 0.00002 2.07537 R9 2.06921 0.00001 0.00000 0.00002 0.00002 2.06923 R10 2.07176 -0.00001 0.00000 -0.00004 -0.00004 2.07172 R11 2.07535 0.00001 0.00000 0.00002 0.00002 2.07537 R12 2.07176 -0.00001 0.00000 -0.00004 -0.00004 2.07172 R13 2.06921 0.00001 0.00000 0.00002 0.00002 2.06923 R14 1.83454 0.00000 0.00000 -0.00001 -0.00001 1.83453 A1 1.92377 -0.00001 0.00000 -0.00006 -0.00006 1.92371 A2 1.93701 -0.00002 0.00000 -0.00017 -0.00017 1.93684 A3 1.92377 -0.00001 0.00000 -0.00006 -0.00006 1.92371 A4 1.89551 0.00001 0.00000 0.00014 0.00014 1.89565 A5 1.88718 0.00000 0.00000 0.00003 0.00003 1.88720 A6 1.89551 0.00001 0.00000 0.00014 0.00014 1.89565 A7 1.93605 0.00000 0.00000 -0.00010 -0.00010 1.93595 A8 1.93605 0.00000 0.00000 -0.00010 -0.00010 1.93595 A9 1.82836 0.00002 0.00000 0.00020 0.00020 1.82856 A10 1.93684 0.00000 0.00000 -0.00014 -0.00014 1.93670 A11 1.91170 0.00000 0.00000 0.00009 0.00009 1.91179 A12 1.91170 0.00000 0.00000 0.00009 0.00009 1.91179 A13 1.93326 0.00001 0.00000 0.00004 0.00004 1.93330 A14 1.92352 0.00002 0.00000 0.00015 0.00015 1.92367 A15 1.94758 -0.00003 0.00000 -0.00018 -0.00018 1.94740 A16 1.88660 -0.00001 0.00000 -0.00007 -0.00007 1.88653 A17 1.87695 0.00001 0.00000 0.00005 0.00005 1.87700 A18 1.89405 0.00000 0.00000 0.00001 0.00001 1.89406 A19 1.93326 0.00001 0.00000 0.00004 0.00004 1.93330 A20 1.94758 -0.00003 0.00000 -0.00018 -0.00018 1.94740 A21 1.92352 0.00002 0.00000 0.00015 0.00015 1.92367 A22 1.87695 0.00001 0.00000 0.00005 0.00005 1.87700 A23 1.88660 -0.00001 0.00000 -0.00007 -0.00007 1.88653 A24 1.89405 0.00000 0.00000 0.00001 0.00001 1.89406 A25 1.87161 0.00004 0.00000 0.00026 0.00026 1.87188 D1 3.10202 0.00000 0.00000 0.00014 0.00014 3.10216 D2 -1.02019 0.00000 0.00000 -0.00018 -0.00018 -1.02038 D3 1.04091 0.00000 0.00000 -0.00002 -0.00002 1.04089 D4 -1.08049 0.00000 0.00000 0.00016 0.00016 -1.08033 D5 1.08049 0.00000 0.00000 -0.00016 -0.00016 1.08033 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.02019 0.00000 0.00000 0.00018 0.00018 1.02038 D8 -3.10202 0.00000 0.00000 -0.00014 -0.00014 -3.10216 D9 -1.04091 0.00000 0.00000 0.00002 0.00002 -1.04089 D10 -3.10645 -0.00001 0.00000 -0.00020 -0.00020 -3.10666 D11 -1.01949 -0.00001 0.00000 -0.00017 -0.00017 -1.01966 D12 1.08613 -0.00001 0.00000 -0.00018 -0.00018 1.08595 D13 1.01621 0.00000 0.00000 0.00010 0.00010 1.01631 D14 3.10317 0.00000 0.00000 0.00014 0.00014 3.10331 D15 -1.07440 0.00000 0.00000 0.00013 0.00013 -1.07427 D16 -1.09666 0.00000 0.00000 0.00003 0.00003 -1.09663 D17 0.99030 0.00001 0.00000 0.00006 0.00006 0.99036 D18 3.09592 0.00001 0.00000 0.00006 0.00006 3.09598 D19 3.10645 0.00001 0.00000 0.00020 0.00020 3.10666 D20 -1.08613 0.00001 0.00000 0.00018 0.00018 -1.08595 D21 1.01949 0.00001 0.00000 0.00017 0.00017 1.01966 D22 -1.01621 0.00000 0.00000 -0.00010 -0.00010 -1.01631 D23 1.07440 0.00000 0.00000 -0.00013 -0.00013 1.07427 D24 -3.10317 0.00000 0.00000 -0.00014 -0.00014 -3.10331 D25 1.09666 0.00000 0.00000 -0.00003 -0.00003 1.09663 D26 -3.09592 -0.00001 0.00000 -0.00006 -0.00006 -3.09598 D27 -0.99030 -0.00001 0.00000 -0.00006 -0.00006 -0.99036 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 1.06401 0.00000 0.00000 -0.00003 -0.00003 1.06397 D30 -1.06401 0.00000 0.00000 0.00003 0.00003 -1.06397 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-4.887829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(2,11) 1.439 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R9 R(3,5) 1.095 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0982 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0963 -DE/DX = 0.0 ! ! R13 R(7,10) 1.095 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.224 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.9826 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.224 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.6047 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.1272 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.6047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9276 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.9276 -DE/DX = 0.0 ! ! A9 A(1,2,11) 104.7572 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.973 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5325 -DE/DX = 0.0 ! ! A12 A(7,2,11) 109.5325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7679 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2093 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.5882 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.0942 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5415 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5212 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7679 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.5882 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.2093 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5415 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.0942 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.5212 -DE/DX = 0.0 ! ! A25 A(2,11,12) 107.2356 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.7324 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -58.4526 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 59.6399 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -61.9075 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 61.9075 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -180.0 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.4526 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) -177.7324 -DE/DX = 0.0 ! ! D9 D(15,1,2,11) -59.6399 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.9866 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -58.4125 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.2306 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.2244 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.7986 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -61.5583 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -62.8341 -DE/DX = 0.0 ! ! D17 D(11,2,3,5) 56.74 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 177.3832 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 177.9866 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -62.2306 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 58.4125 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -58.2244 -DE/DX = 0.0 ! ! D23 D(3,2,7,9) 61.5583 -DE/DX = 0.0 ! ! D24 D(3,2,7,10) -177.7986 -DE/DX = 0.0 ! ! D25 D(11,2,7,8) 62.8341 -DE/DX = 0.0 ! ! D26 D(11,2,7,9) -177.3832 -DE/DX = 0.0 ! ! D27 D(11,2,7,10) -56.74 -DE/DX = 0.0 ! ! D28 D(1,2,11,12) -180.0 -DE/DX = 0.0 ! ! D29 D(3,2,11,12) 60.9631 -DE/DX = 0.0 ! ! D30 D(7,2,11,12) -60.9631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H10O1\SBLOCK\23-Jan-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\tbutyl alcohol\\0,1\C,-0.0135383484,-0.0234491072,0.0162972229\C,0.0 149213805,0.0258445891,1.5455268222\C,1.4589391415,-0.0046447422,2.068 7193534\H,1.4753304199,-0.0052305571,3.1668234952\H,1.9684031386,-0.90 91764214,1.7205163403\H,2.0291433618,0.8684054548,1.7302069926\C,-0.73 34920355,1.2611559881,2.0687193534\H,-0.7421950053,1.275058344,3.16682 34952\H,-0.2625104962,2.1914924267,1.7302069926\H,-1.7715714468,1.2500 989122,1.7205163403\O,-0.673559427,-1.1666391494,1.9635857673\H,-0.676 497623,-1.1717282542,2.934366702\H,-1.0478007999,-0.0417876394,-0.3426 321217\H,0.4901857118,0.849026558,-0.4137112834\H,0.4877112426,-0.9283 159305,-0.3426321217\\Version=EM64L-G09RevD.01\State=1-A'\HF=-233.6709 712\RMSD=1.629e-09\RMSF=2.544e-05\ZeroPoint=0.1362825\Thermal=0.142967 5\Dipole=0.2385684,0.4132126,0.355288\DipoleDeriv=0.063502,0.0117795,- 0.0252466,0.0117795,0.0771039,-0.0437285,0.0105853,0.0183343,-0.038657 3,0.5545254,0.0900299,-0.0572418,0.0900299,0.658483,-0.0991458,-0.0484 998,-0.0840041,0.4006862,-0.0791046,-0.0229888,-0.0182853,0.0563649,0. 0579026,0.0233603,-0.0684628,-0.0223666,0.0663838,0.0162777,-0.0029957 ,0.0176779,-0.0011387,0.0564496,0.003494,-0.0312266,0.0042012,-0.19175 2,-0.0181926,0.0701304,0.0117978,0.0996724,-0.0765977,-0.049771,0.0279 576,-0.0593128,0.0356563,-0.0169558,-0.0687663,0.0189633,-0.1022473,-0 .0779833,0.0508437,0.0360262,0.0606392,0.0365209,0.0091985,0.1073467,0 .0293733,0.0279931,-0.0304006,-0.0041554,0.0148613,-0.0704738,0.066383 8,0.0481969,0.0172898,-0.005813,0.0154328,0.0245304,0.0170565,0.019251 6,-0.0249425,-0.191752,0.0113246,-0.0859196,0.0345503,-0.0524386,-0.10 62637,0.0418445,0.034502,0.0615192,0.0365209,-0.1355231,0.0319316,-0.0 490018,0.0023895,0.0407329,-0.0146683,-0.0653451,-0.0054444,0.0356563, -0.6849148,-0.1352227,0.0882752,-0.1352227,-0.8410565,0.1528971,0.0861 657,0.1492433,-0.3107822,0.3225882,-0.0191228,-0.0419312,-0.0191228,0. 3005071,-0.072627,-0.0088567,-0.0153402,0.0346826,-0.1229756,0.0000833 ,-0.0882541,0.0046443,0.0663954,-0.0030685,-0.0521589,-0.0018,0.004414 2,0.0150476,-0.0790378,0.0436667,-0.0790378,-0.0762175,0.0756329,0.020 6796,0.0358182,0.0116242,0.0170056,0.0854624,0.0414696,0.0809015,-0.07 35857,-0.0779646,0.0245206,-0.046071,0.0044142\Polar=46.1566209,-0.289 9054,45.8218669,-0.1261652,-0.2185246,49.145058\PG=CS [SG(C2H2O1),X(C2 H8)]\NImag=0\\0.59149091,0.00163155,0.59337486,-0.00417623,-0.00723344 ,0.48006759,-0.07907474,0.00220295,-0.00322962,0.49203921,0.00220295,- 0.07653099,-0.00559386,-0.01616842,0.47336952,-0.00960959,-0.01664430, -0.18619440,0.00587670,0.01017874,0.53985343,-0.00252004,0.00121626,-0 .00800063,-0.16287250,0.00978970,-0.03071515,0.48227506,0.00001455,0.0 0170927,-0.00152916,0.01597200,-0.07630106,0.00414791,0.00105035,0.591 59981,-0.03444074,0.00033364,-0.01711897,-0.03763359,-0.00045998,-0.09 511772,-0.03801894,0.00288111,0.56517682,-0.00627351,-0.00004302,-0.00 087608,-0.00037647,0.00011049,-0.03348203,-0.04939980,-0.00014373,0.00 035394,0.05245793,0.00017359,0.00005491,-0.00010431,-0.00081706,-0.001 88621,0.00113234,0.00073804,-0.04958118,-0.00055178,-0.00035146,0.0477 8066,-0.00370978,0.00010825,0.00089368,0.00210604,0.00105372,-0.013761 25,-0.00005000,0.00002717,-0.30573941,0.00180181,0.00001460,0.33376677 ,0.00098386,0.00037274,0.00162542,-0.01556160,0.02860576,0.01072243,-0 .10332621,0.09923563,0.03951316,-0.00034784,-0.00087118,0.00014303,0.1 1184899,-0.00036394,-0.00001786,-0.00027862,-0.00065187,-0.00272781,-0 .00034585,0.10160620,-0.23271978,-0.07140928,-0.00149557,0.00146579,0. 00057249,-0.11138864,0.24988182,-0.00025407,0.00107112,0.00088082,-0.0 0542804,0.01070027,0.00294842,0.03986852,-0.07214749,-0.07812996,0.015 22294,-0.02797602,-0.00957731,-0.04155031,0.07909677,0.08079968,0.0010 0369,-0.00021093,0.00084324,-0.00920328,-0.02486838,0.01298566,-0.1194 1122,-0.10584580,0.04140199,-0.00011109,0.00100463,0.00010371,0.009055 35,0.01215453,-0.00626085,0.12649805,0.00004114,-0.00020030,0.00031432 ,0.00185853,-0.00064637,-0.00059231,-0.10745914,-0.21704903,0.06580460 ,0.00143081,0.00086147,-0.00029728,-0.01449282,-0.01980154,0.00934524, 0.11878660,0.23394757,0.00013137,-0.00028202,0.00014168,-0.00330613,-0 .00951614,0.00261688,0.04227005,0.06645166,-0.07510659,0.01753419,0.02 725181,-0.00937040,-0.00710890,-0.00893963,0.00336438,-0.04556992,-0.0 7334908,0.07724334,0.00011898,0.00153819,0.00267602,-0.10909906,0.0470 1811,0.01894977,-0.02162217,0.02894988,0.01007790,0.00168115,-0.000169 15,0.00088217,-0.00601520,0.00051497,-0.00191108,0.00091948,0.00013370 ,0.00040237,0.56335899,0.00273990,-0.00092976,-0.00769333,0.04083581,- 0.13007450,-0.02452614,0.00837726,-0.00007134,-0.00127150,-0.00102053, 0.00000164,-0.00059150,-0.00159558,0.00098019,-0.00014203,-0.00009269, -0.00031642,0.00013741,0.04786418,0.51051588,0.01750931,-0.02965973,-0 .01711897,0.01841844,-0.03282164,-0.09511772,-0.00614010,0.00809196,0. 00473093,-0.00077037,0.00090417,0.00024320,-0.00310773,0.00086440,-0.0 0062706,0.00032291,-0.00003691,-0.00002184,0.02150458,-0.03148481,0.56 517682,-0.00158373,0.00288123,0.00034770,-0.00120282,-0.00129416,0.017 72165,0.00093666,-0.00059898,0.00116822,-0.00036573,0.00042767,-0.0004 1463,0.00017132,-0.00013964,-0.00028846,-0.00007827,0.00002835,0.00008 569,-0.04979318,0.00051092,-0.00065483,0.04925435,0.00266463,-0.004634 86,-0.00081086,-0.00036660,-0.00105986,-0.02843012,-0.00145036,0.00074 612,-0.00021508,0.00031173,0.00006116,0.00047343,-0.00031844,0.0000082 2,0.00011854,0.00004548,-0.00000117,0.00012005,-0.00037085,-0.04918780 ,0.00003063,-0.00220105,0.05098424,0.00194864,-0.00315864,0.00089368,- 0.00014047,0.00235075,-0.01376125,-0.00095334,0.00046824,0.00024320,0. 00061732,-0.00012236,0.00090371,0.00001191,-0.00007269,0.00040952,-0.0 0007971,-0.00009429,0.00002208,0.00004854,-0.00002972,-0.30573941,-0.0 0088826,0.00156772,0.33376677,0.00017422,-0.00043776,-0.00014941,0.007 17796,0.01131625,-0.00700578,-0.00002521,-0.00041171,-0.00019341,-0.00 005242,0.00004328,-0.00004180,0.00027408,-0.00022782,0.00005184,-0.000 49825,0.00053930,0.00000249,-0.10027583,-0.09641132,0.03628746,-0.0004 3625,0.00124308,-0.00030931,0.10421298,-0.00068983,0.00062917,0.000887 42,-0.01541067,-0.01702761,0.01094975,-0.00063811,0.00062826,0.0002611 9,0.00006041,-0.00002703,-0.00011617,0.00002498,0.00033822,-0.00024480 ,0.00104768,0.00041800,-0.00004806,-0.09479797,-0.23618442,0.06875747, 0.00081690,0.00118663,-0.00005883,0.10592030,0.25623264,-0.00030992,-0 .00002724,0.00014168,-0.00658815,-0.00762127,0.00261688,-0.00008219,0. 00041717,-0.00002184,0.00006113,0.00013424,0.00002208,-0.00018163,-0.0 0005380,-0.00011564,-0.00004287,-0.00002188,0.00032889,0.03641380,0.06 983276,-0.07510659,0.01483366,0.02881096,-0.00937040,-0.04073721,-0.07 613925,0.07724334,0.00022876,-0.00079990,-0.00105400,-0.01804065,-0.00 208315,-0.00566073,-0.00030074,0.00381422,0.00230246,0.00024735,-0.000 09574,-0.00006891,-0.00111641,0.00023424,-0.00048662,0.00041002,-0.000 14934,0.00004423,-0.28733845,-0.00463332,-0.08159883,0.00203722,-0.000 11855,0.00042428,-0.01157481,0.00024370,-0.00418750,0.31183900,-0.0000 6322,0.00073724,0.00126835,0.02717448,-0.00024876,0.00911297,0.0017036 6,-0.00473427,-0.00225918,-0.00027454,-0.00006781,-0.00002603,0.001837 17,0.00007951,0.00041476,0.00010347,0.00020228,-0.00018420,-0.00700388 ,-0.04870754,-0.00148524,0.00050583,-0.00091927,0.00041011,-0.02640365 ,0.00082862,-0.01062631,0.00407565,0.04989181,0.00105466,0.00031553,0. 00088082,0.01198072,0.00064932,0.00294842,0.00083254,-0.00172606,-0.00 062706,0.00024689,-0.00019054,0.00040952,0.00060250,-0.00021405,0.0007 5960,-0.00023793,-0.00007751,-0.00011564,-0.08241582,-0.00154659,-0.07 812996,-0.03183942,-0.00080456,-0.00957731,0.01122364,-0.00074944,0.00 336438,0.08927497,0.00356476,0.08079968,-0.00090710,-0.00592798,0.0057 8110,-0.09644352,-0.05256440,-0.00235796,-0.02617225,-0.04215736,0.014 49480,0.00296393,0.00047071,0.00037713,0.00404325,-0.00031494,0.000946 76,-0.00928636,-0.00111641,-0.00351686,0.00713327,0.00408469,-0.001475 74,-0.00033845,0.00014027,-0.00077148,0.00112534,0.00277152,0.00045510 ,0.00294505,-0.00134375,-0.00004655,0.12650409,-0.00592798,-0.00775214 ,0.01001315,-0.05256440,-0.15713967,-0.00408411,-0.01514426,-0.0148480 0,0.00666454,0.00204690,0.00001430,-0.00067309,-0.00070970,0.00198740, 0.00049286,-0.00323968,0.00208092,-0.00150496,-0.02292841,-0.04815352, 0.01588513,-0.00143591,0.00331668,-0.00000994,0.00489479,-0.00833078,- 0.00379817,-0.00094899,0.00308561,0.00106635,0.11334228,0.25738048,0.0 2337892,0.04049347,-0.02331102,0.02322743,0.04023109,-0.10025466,-0.00 231216,-0.00496978,0.00360276,0.00045288,-0.00062617,0.00246463,0.0000 0728,0.00003308,-0.00033740,-0.00188375,-0.00029779,0.00102302,-0.0031 4787,-0.00448728,0.00360275,-0.00076872,0.00007912,0.00246463,0.000683 99,-0.00178027,0.00102302,0.00002501,0.00002284,-0.00033740,-0.0211457 5,-0.03662551,0.60032951,-0.00210605,-0.00308076,0.00077438,-0.0025679 3,-0.00210958,0.02378108,0.00083288,0.00101212,0.00243868,-0.00048080, -0.00058491,-0.00128952,-0.00045179,0.00003933,0.00016546,0.00049456,0 .00039456,-0.00070782,0.00034034,0.00000640,-0.00115021,0.00059237,0.0 0002424,0.00009590,-0.00032698,-0.00005303,0.00022831,-0.00036318,0.00 033508,-0.00046041,-0.01342375,-0.01806544,-0.01910826,0.01660864,-0.0 0308076,-0.00566341,0.00134127,-0.00210958,-0.00500386,0.04119004,0.00 029077,0.00092839,0.00007983,-0.00059535,0.00026867,-0.00063377,0.0002 8392,-0.00014701,-0.00043610,0.00042129,-0.00012980,-0.00014503,0.0007 2776,0.00142092,0.00215187,0.00003469,-0.00080450,-0.00143364,-0.00007 976,0.00069175,-0.00068551,0.00009049,-0.00023563,-0.00007476,-0.01806 544,-0.03428393,-0.03309648,0.02238418,0.04245567,0.00269208,0.0046628 2,0.00054745,-0.00264026,-0.00457306,-0.01732742,-0.00040456,-0.001813 95,0.00248608,0.00081666,0.00000422,0.00005705,0.00015306,0.00010603,- 0.00017736,-0.00085217,-0.00018925,-0.00001186,-0.00136865,-0.00125733 ,0.00248609,-0.00040467,0.00070936,0.00005705,0.00026219,-0.00083262,- 0.00001186,0.00001530,0.00018557,-0.00017736,0.00749675,0.01298476,-0. 48699676,-0.00564021,-0.00976913,0.49907627,-0.28918610,-0.00367467,-0 .08073755,-0.00195044,-0.00022304,0.00044777,0.00124135,-0.00014308,-0 .00074975,0.00003507,-0.00001528,-0.00021207,0.00019561,-0.00013945,0. 00022495,0.00015295,0.00008183,0.00022021,0.00043698,0.00013459,0.0006 1150,0.00028832,-0.00003131,-0.00000648,-0.00000180,0.00007218,-0.0000 4795,0.00060183,-0.00030820,-0.00010049,0.00109703,0.00044325,0.000344 99,0.00020003,0.00012586,-0.00000897,0.31245894,-0.00353390,-0.0498176 6,-0.00191697,-0.00156931,-0.00162508,-0.00027110,0.00007349,-0.000019 79,-0.00020635,-0.00009579,0.00062163,0.00000344,-0.00035585,0.0002499 2,-0.00009778,0.00033410,0.00014288,0.00005885,-0.00090937,-0.00002673 ,-0.00020211,0.00015252,-0.00006920,0.00020387,-0.00009654,-0.00005159 ,-0.00008539,0.00026176,0.00008192,-0.00035019,0.00050868,0.00017020,0 .00029754,-0.00008506,-0.00010406,-0.00016746,0.00402582,0.04810533,-0 .07793424,-0.00132888,-0.07526088,-0.03462244,-0.00104434,-0.01154954, 0.00182284,0.00004560,-0.00676764,-0.00217113,0.00009658,-0.00095151,0 .00016480,0.00016819,0.00007289,0.00018392,-0.00023026,0.00013420,-0.0 0131464,0.00086169,0.00134110,0.00029010,0.00025650,0.00033126,0.00010 557,-0.00003151,-0.00002662,0.00089469,-0.00054319,-0.00019679,0.00066 242,-0.00089378,0.00276043,0.00006401,-0.00028265,0.00046257,0.0881586 3,0.00289730,0.08200890,-0.10581079,-0.09758571,0.04746702,-0.00189383 ,0.00124820,-0.00119515,-0.00006050,0.00016838,-0.00023392,0.00005453, 0.00007947,0.00019302,0.00001459,0.00012437,-0.00004802,0.00008296,0.0 0003488,-0.00043097,-0.00017094,-0.00034512,0.00004746,-0.00000489,0.0 0024176,-0.00010655,0.00026166,0.00040617,0.00024455,-0.00002581,-0.00 012960,0.00008185,0.00076977,0.00036820,0.00016085,0.00069737,-0.00020 112,0.00002397,-0.01248803,-0.02534146,0.01318546,0.11053537,-0.097585 71,-0.21849307,0.08221529,0.00124820,-0.00045253,-0.00207005,-0.000281 36,-0.00027298,-0.00008025,0.00027606,0.00018057,-0.00001159,-0.000106 27,-0.00002883,0.00006679,0.00030299,0.00051630,0.00003357,0.00010461, -0.00016254,-0.00024271,0.00004517,0.00023999,0.00016136,0.00013805,0. 00033760,-0.00035645,0.00010104,0.00001157,-0.00000819,0.00036820,0.00 119493,0.00027860,-0.00020112,0.00046513,0.00004153,0.00068879,0.00064 751,-0.00123340,0.10839178,0.23569541,0.04590333,0.07950690,-0.0901823 0,0.01557257,0.02697249,-0.00635056,0.00047954,0.00036327,0.00104830,0 .00011477,-0.00034625,0.00030799,-0.00007725,-0.00003028,-0.00007380,- 0.00083414,-0.00035328,-0.00022152,0.00007483,0.00059693,0.00104830,-0 .00035725,-0.00007373,0.00030799,0.00011112,-0.00089902,-0.00022152,0. 00001240,-0.00008203,-0.00007380,0.00020554,0.00035600,-0.00879393,0.0 0108538,0.00187993,-0.00093250,-0.00398283,-0.00989664,0.00430675,-0.0 5172870,-0.08959674,0.09552388,-0.10653837,0.10191781,0.03870863,-0.00 093032,-0.00098033,-0.00045867,0.00042469,-0.00091647,-0.00048079,-0.0 0003230,-0.00003260,0.00017979,0.00023200,0.00004824,-0.00025303,-0.00 002860,-0.00011201,-0.00004998,0.00032562,-0.00045520,0.00019617,0.000 52309,0.00018596,0.00010902,-0.00003470,0.00022576,-0.00005914,0.00045 081,-0.00020851,-0.00019715,-0.00001029,-0.00013064,0.00008518,-0.0000 4570,-0.00022694,-0.00014054,-0.01308175,0.02663092,0.01051001,0.00803 854,-0.01349044,-0.00657932,0.11070727,0.10177705,-0.23246539,-0.07087 925,0.00036593,-0.00264521,0.00025223,0.00012749,-0.00001444,0.0004285 2,-0.00021642,0.00025142,0.00009632,-0.00052172,0.00045175,-0.00026212 ,0.00005671,-0.00002480,-0.00008422,-0.00067177,0.00089593,-0.00075248 ,0.00026648,0.00013361,-0.00018193,-0.00002651,0.00033053,0.00022014,0 .00000789,-0.00000529,0.00014592,-0.00019606,0.00127752,0.00044754,-0. 00001601,0.00014168,-0.00009150,-0.00103731,0.00169472,0.00126214,0.01 253981,-0.01987906,-0.00839755,-0.11245556,0.24985700,0.03781627,-0.06 815747,-0.07526088,0.01640679,-0.03050608,-0.01154954,0.00140357,-0.00 070766,0.00134110,0.00007708,0.00037948,0.00033126,-0.00091776,0.00050 323,-0.00019679,-0.00008007,0.00007567,-0.00002662,-0.00087194,0.00160 143,-0.00676764,0.00116921,-0.00183196,-0.00095151,-0.00029137,0.00004 415,0.00013420,0.00006326,0.00022682,0.00007289,-0.00110525,0.00012678 ,0.00276043,-0.00027679,-0.00008589,0.00046257,-0.00416196,0.00973300, 0.00333487,-0.00766088,0.01080224,0.00430675,-0.04157018,0.07779626,0. 08200890\\-0.00001311,-0.00002271,0.00010323,0.00004013,0.00006951,-0. 00002400,-0.00002645,-0.00000663,-0.00000126,-0.00000675,0.00000280,-0 .00000747,-0.00001420,0.00000398,-0.00000776,0.00001746,0.00000615,0.0 0000740,0.00000748,-0.00002622,-0.00000126,0.00000580,-0.00000445,-0.0 0000747,-0.00000341,0.00001820,0.00000740,0.00001055,-0.00001031,-0.00 000776,-0.00003899,-0.00006753,-0.00002461,0.00001020,0.00001767,-0.00 000307,0.00000247,0.00000825,-0.00000868,0.00000291,0.00000504,-0.0000 1601,0.00000591,0.00000626,-0.00000868\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 35.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:38:09 2018.