Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324173/Gau-4477.inp" -scrdir="/scratch/webmo-13362/324173/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4478. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Vinyl propionate ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50697 B2 1.20832 B3 1.34273 B4 1.35697 B5 1.31696 B6 1.07999 B7 1.07995 B8 1.08005 B9 1.53003 B10 1.09184 B11 1.09184 B12 1.09003 B13 1.09118 B14 1.09118 A1 120.002 A2 120.00144 A3 117.00291 A4 120.00178 A5 120.0033 A6 120.00005 A7 119.99891 A8 109.47014 A9 109.31786 A10 109.31786 A11 109.46754 A12 109.4806 A13 109.4806 D1 -180. D2 180. D3 180. D4 -180. D5 0. D6 0. D7 0. D8 -60.10732 D9 60.10732 D10 -180. D11 119.83058 D12 -119.83058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 estimate D2E/DX2 ! ! R2 R(1,10) 1.53 estimate D2E/DX2 ! ! R3 R(1,14) 1.0912 estimate D2E/DX2 ! ! R4 R(1,15) 1.0912 estimate D2E/DX2 ! ! R5 R(2,3) 1.2083 estimate D2E/DX2 ! ! R6 R(2,4) 1.3427 estimate D2E/DX2 ! ! R7 R(4,5) 1.357 estimate D2E/DX2 ! ! R8 R(5,6) 1.317 estimate D2E/DX2 ! ! R9 R(5,9) 1.0801 estimate D2E/DX2 ! ! R10 R(6,7) 1.08 estimate D2E/DX2 ! ! R11 R(6,8) 1.08 estimate D2E/DX2 ! ! R12 R(10,11) 1.0918 estimate D2E/DX2 ! ! R13 R(10,12) 1.0918 estimate D2E/DX2 ! ! R14 R(10,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4701 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4806 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4806 estimate D2E/DX2 ! ! A4 A(10,1,14) 109.3287 estimate D2E/DX2 ! ! A5 A(10,1,15) 109.3287 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.7382 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.002 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0014 estimate D2E/DX2 ! ! A9 A(3,2,4) 119.9966 estimate D2E/DX2 ! ! A10 A(2,4,5) 117.0029 estimate D2E/DX2 ! ! A11 A(4,5,6) 120.0018 estimate D2E/DX2 ! ! A12 A(4,5,9) 119.9989 estimate D2E/DX2 ! ! A13 A(6,5,9) 119.9993 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.0033 estimate D2E/DX2 ! ! A15 A(5,6,8) 120.0001 estimate D2E/DX2 ! ! A16 A(7,6,8) 119.9967 estimate D2E/DX2 ! ! A17 A(1,10,11) 109.3179 estimate D2E/DX2 ! ! A18 A(1,10,12) 109.3179 estimate D2E/DX2 ! ! A19 A(1,10,13) 109.4675 estimate D2E/DX2 ! ! A20 A(11,10,12) 109.7998 estimate D2E/DX2 ! ! A21 A(11,10,13) 109.4619 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.4619 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 119.8306 estimate D2E/DX2 ! ! D4 D(14,1,2,4) -60.1694 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -119.8306 estimate D2E/DX2 ! ! D6 D(15,1,2,4) 60.1694 estimate D2E/DX2 ! ! D7 D(2,1,10,11) -60.1073 estimate D2E/DX2 ! ! D8 D(2,1,10,12) 60.1073 estimate D2E/DX2 ! ! D9 D(2,1,10,13) 180.0 estimate D2E/DX2 ! ! D10 D(14,1,10,11) 179.969 estimate D2E/DX2 ! ! D11 D(14,1,10,12) -59.8164 estimate D2E/DX2 ! ! D12 D(14,1,10,13) 60.0763 estimate D2E/DX2 ! ! D13 D(15,1,10,11) 59.8164 estimate D2E/DX2 ! ! D14 D(15,1,10,12) -179.969 estimate D2E/DX2 ! ! D15 D(15,1,10,13) -60.0763 estimate D2E/DX2 ! ! D16 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(2,4,5,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,6,8) 0.0 estimate D2E/DX2 ! ! D22 D(9,5,6,7) 0.0 estimate D2E/DX2 ! ! D23 D(9,5,6,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 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 1.506969 3 8 0 1.046418 0.000000 2.111167 4 8 0 -1.162825 0.000000 2.178365 5 6 0 -1.091841 0.000000 3.533478 6 6 0 -2.196331 0.000000 4.250751 7 1 0 -2.139865 0.000000 5.329269 8 1 0 -3.158579 0.000000 3.760469 9 1 0 -0.129512 0.000000 4.023817 10 6 0 1.442534 0.000000 -0.509982 11 1 0 1.954231 0.893289 -0.146226 12 1 0 1.954231 -0.893289 -0.146226 13 1 0 1.442485 0.000000 -1.600011 14 1 0 -0.511722 -0.892412 -0.363896 15 1 0 -0.511722 0.892412 -0.363896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506969 0.000000 3 O 2.356272 1.208323 0.000000 4 O 2.469299 1.342734 2.210264 0.000000 5 C 3.698322 2.301925 2.568096 1.356971 0.000000 6 C 4.784637 3.514571 3.885002 2.315797 1.316958 7 H 5.742833 4.380525 4.528639 3.298909 2.079235 8 H 4.910982 3.880062 4.516878 2.546779 2.079165 9 H 4.025901 2.520178 2.245226 2.115048 1.080051 10 C 1.530028 2.479717 2.650912 3.743676 4.772068 11 H 2.153687 2.711095 2.591894 3.989703 4.859706 12 H 2.153687 2.711095 2.591894 3.989703 4.859706 13 H 2.154251 3.425506 3.732253 4.589528 5.724991 14 H 1.091182 2.135039 3.057799 2.771899 4.040107 15 H 1.091182 2.135039 3.057799 2.771899 4.040107 6 7 8 9 10 6 C 0.000000 7 H 1.079995 0.000000 8 H 1.079952 1.870537 0.000000 9 H 2.079241 2.397024 3.040493 0.000000 10 C 5.992155 6.850579 6.277499 4.798611 0.000000 11 H 6.112163 6.894971 6.496234 4.746494 1.091841 12 H 6.112163 6.894971 6.496234 4.746494 1.091841 13 H 6.890022 7.800522 7.064314 5.839403 1.090029 14 H 4.992922 5.988269 4.981228 4.493830 2.153336 15 H 4.992922 5.988269 4.981228 4.493830 2.153336 11 12 13 14 15 11 H 0.000000 12 H 1.786577 0.000000 13 H 1.781388 1.781388 0.000000 14 H 3.052381 2.475542 2.478569 0.000000 15 H 2.475542 3.052381 2.478569 1.784824 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950616 1.554043 0.000000 2 6 0 0.000000 0.384734 0.000000 3 8 0 -1.193088 0.576010 0.000000 4 8 0 0.478750 -0.869751 0.000000 5 6 0 -0.431151 -1.876453 0.000000 6 6 0 -0.026604 -3.129737 0.000000 7 1 0 -0.750762 -3.930976 0.000000 8 1 0 1.029313 -3.356308 0.000000 9 1 0 -1.487169 -1.649874 0.000000 10 6 0 0.153007 2.859726 0.000000 11 1 0 -0.473499 2.900260 -0.893289 12 1 0 -0.473499 2.900260 0.893289 13 1 0 0.840651 3.705486 0.000000 14 1 0 1.577229 1.513602 0.892412 15 1 0 1.577229 1.513602 -0.892412 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8385973 1.3443874 1.2008322 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.6779461284 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.25D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -345.776019798 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21229 -19.13476 -10.31974 -10.24125 -10.20685 Alpha occ. eigenvalues -- -10.17999 -10.17798 -1.13151 -1.02624 -0.79999 Alpha occ. eigenvalues -- -0.77083 -0.67224 -0.61147 -0.56426 -0.50937 Alpha occ. eigenvalues -- -0.49402 -0.47646 -0.44161 -0.43900 -0.41373 Alpha occ. eigenvalues -- -0.38144 -0.37084 -0.36477 -0.35406 -0.34553 Alpha occ. eigenvalues -- -0.27435 -0.24826 Alpha virt. eigenvalues -- -0.00722 0.04696 0.09628 0.12852 0.13846 Alpha virt. eigenvalues -- 0.15126 0.15439 0.15955 0.17340 0.19320 Alpha virt. eigenvalues -- 0.21234 0.22660 0.28677 0.32551 0.33665 Alpha virt. eigenvalues -- 0.36328 0.50465 0.52006 0.53852 0.54397 Alpha virt. eigenvalues -- 0.54783 0.57539 0.57847 0.62388 0.63647 Alpha virt. eigenvalues -- 0.64185 0.66172 0.68554 0.73719 0.77909 Alpha virt. eigenvalues -- 0.78670 0.83259 0.85653 0.86071 0.88201 Alpha virt. eigenvalues -- 0.89880 0.90188 0.92179 0.93062 0.95036 Alpha virt. eigenvalues -- 0.96979 0.97698 1.04492 1.08265 1.08374 Alpha virt. eigenvalues -- 1.16262 1.20523 1.33543 1.34785 1.35317 Alpha virt. eigenvalues -- 1.43051 1.43694 1.52184 1.55246 1.60079 Alpha virt. eigenvalues -- 1.63335 1.71815 1.74390 1.78649 1.80254 Alpha virt. eigenvalues -- 1.87044 1.87123 1.92251 1.92745 1.96004 Alpha virt. eigenvalues -- 1.98816 1.99188 2.00505 2.11764 2.18207 Alpha virt. eigenvalues -- 2.20911 2.27422 2.28063 2.29131 2.34674 Alpha virt. eigenvalues -- 2.39668 2.43137 2.44605 2.52593 2.60055 Alpha virt. eigenvalues -- 2.67636 2.69733 2.77072 2.88033 2.96471 Alpha virt. eigenvalues -- 3.08989 3.25249 3.97176 4.10159 4.14294 Alpha virt. eigenvalues -- 4.21337 4.26013 4.38995 4.55675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225669 0.350846 -0.097026 -0.083654 0.006158 -0.000253 2 C 0.350846 4.306979 0.565536 0.260473 -0.017923 0.002765 3 O -0.097026 0.565536 8.046772 -0.087213 -0.002151 0.002164 4 O -0.083654 0.260473 -0.087213 8.184592 0.257517 -0.050614 5 C 0.006158 -0.017923 -0.002151 0.257517 4.631206 0.653026 6 C -0.000253 0.002765 0.002164 -0.050614 0.653026 5.117081 7 H 0.000005 0.000011 0.000021 0.002501 -0.020670 0.368312 8 H -0.000007 0.000003 -0.000008 -0.002529 -0.023452 0.355509 9 H 0.000953 -0.004572 0.019818 -0.043026 0.364248 -0.061318 10 C 0.353490 -0.038105 0.002317 0.002617 -0.000147 0.000001 11 H -0.034492 -0.005120 0.003953 0.000055 -0.000007 0.000000 12 H -0.034492 -0.005120 0.003953 0.000055 -0.000007 0.000000 13 H -0.031478 0.005136 0.001059 -0.000016 0.000000 0.000000 14 H 0.359768 -0.024809 0.001283 0.002090 -0.000209 0.000000 15 H 0.359768 -0.024809 0.001283 0.002090 -0.000209 0.000000 7 8 9 10 11 12 1 C 0.000005 -0.000007 0.000953 0.353490 -0.034492 -0.034492 2 C 0.000011 0.000003 -0.004572 -0.038105 -0.005120 -0.005120 3 O 0.000021 -0.000008 0.019818 0.002317 0.003953 0.003953 4 O 0.002501 -0.002529 -0.043026 0.002617 0.000055 0.000055 5 C -0.020670 -0.023452 0.364248 -0.000147 -0.000007 -0.000007 6 C 0.368312 0.355509 -0.061318 0.000001 0.000000 0.000000 7 H 0.534335 -0.033662 -0.003022 0.000000 0.000000 0.000000 8 H -0.033662 0.549314 0.005507 0.000000 0.000000 0.000000 9 H -0.003022 0.005507 0.534769 0.000020 -0.000005 -0.000005 10 C 0.000000 0.000000 0.000020 5.043365 0.384788 0.384788 11 H 0.000000 0.000000 -0.000005 0.384788 0.538501 -0.024905 12 H 0.000000 0.000000 -0.000005 0.384788 -0.024905 0.538501 13 H 0.000000 0.000000 0.000000 0.361351 -0.029288 -0.029288 14 H 0.000000 0.000003 -0.000018 -0.035111 0.004830 -0.003856 15 H 0.000000 0.000003 -0.000018 -0.035111 -0.003856 0.004830 13 14 15 1 C -0.031478 0.359768 0.359768 2 C 0.005136 -0.024809 -0.024809 3 O 0.001059 0.001283 0.001283 4 O -0.000016 0.002090 0.002090 5 C 0.000000 -0.000209 -0.000209 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000003 0.000003 9 H 0.000000 -0.000018 -0.000018 10 C 0.361351 -0.035111 -0.035111 11 H -0.029288 0.004830 -0.003856 12 H -0.029288 -0.003856 0.004830 13 H 0.586516 -0.002336 -0.002336 14 H -0.002336 0.547615 -0.025073 15 H -0.002336 -0.025073 0.547615 Mulliken charges: 1 1 C -0.375256 2 C 0.628709 3 O -0.461761 4 O -0.444940 5 C 0.152617 6 C -0.386673 7 H 0.152168 8 H 0.149319 9 H 0.186669 10 C -0.424264 11 H 0.165545 12 H 0.165545 13 H 0.140680 14 H 0.175822 15 H 0.175822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023613 2 C 0.628709 3 O -0.461761 4 O -0.444940 5 C 0.339286 6 C -0.085186 10 C 0.047506 Electronic spatial extent (au): = 986.0850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4735 Y= 0.0816 Z= 0.0000 Tot= 1.4757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7963 YY= -37.8157 ZZ= -41.6243 XY= 3.8460 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0509 YY= 2.9298 ZZ= -0.8789 XY= 3.8460 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5656 YYY= -9.6111 ZZZ= 0.0000 XYY= -1.0198 XXY= -4.3774 XXZ= 0.0000 XZZ= -0.0541 YZZ= 5.5296 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8886 YYYY= -1046.1634 ZZZZ= -51.5588 XXXY= -33.7074 XXXZ= 0.0000 YYYX= -25.5671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.4960 XXZZ= -35.1511 YYZZ= -201.2904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.2692 N-N= 2.966779461284D+02 E-N=-1.399919637113D+03 KE= 3.428448482887D+02 Symmetry A' KE= 3.284077301393D+02 Symmetry A" KE= 1.443711814946D+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 -0.001987584 0.000000000 0.000038006 2 6 0.027373402 0.000000000 0.004654137 3 8 0.014552532 0.000000000 0.006435267 4 8 -0.016990446 0.000000000 -0.024638239 5 6 0.002629362 0.000000000 0.024825216 6 6 -0.013211189 0.000000000 0.001407557 7 1 -0.001232933 0.000000000 0.002188613 8 1 -0.006021260 0.000000000 0.001900933 9 1 0.006650769 0.000000000 -0.009861049 10 6 -0.005237342 0.000000000 0.001237827 11 1 0.004056068 -0.001889120 -0.000877571 12 1 0.004056068 0.001889120 -0.000877571 13 1 0.001145870 0.000000000 -0.003234142 14 1 -0.007891659 0.000277527 -0.001599492 15 1 -0.007891659 -0.000277527 -0.001599492 ------------------------------------------------------------------- Cartesian Forces: Max 0.027373402 RMS 0.008331120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040120299 RMS 0.009260292 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00674 0.01118 0.02261 0.02449 Eigenvalues --- 0.02878 0.03187 0.03187 0.04551 0.05567 Eigenvalues --- 0.05824 0.05825 0.08823 0.12443 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.22000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29421 0.31657 0.34601 0.34601 0.34676 Eigenvalues --- 0.34676 0.34809 0.35988 0.35995 0.36000 Eigenvalues --- 0.53565 0.56597 0.62695 1.00750 RFO step: Lambda=-1.72481157D-02 EMin= 3.68730662D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15207533 RMS(Int)= 0.00692197 Iteration 2 RMS(Cart)= 0.02189395 RMS(Int)= 0.00036518 Iteration 3 RMS(Cart)= 0.00022868 RMS(Int)= 0.00035092 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00035092 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84776 0.00692 0.00000 0.02072 0.02072 2.86848 R2 2.89133 0.00504 0.00000 0.01617 0.01617 2.90751 R3 2.06204 0.00401 0.00000 0.01101 0.01101 2.07305 R4 2.06204 0.00401 0.00000 0.01101 0.01101 2.07305 R5 2.28340 0.01582 0.00000 0.01544 0.01544 2.29884 R6 2.53740 0.02231 0.00000 0.03825 0.03825 2.57565 R7 2.56430 0.01985 0.00000 0.03591 0.03591 2.60021 R8 2.48869 0.02016 0.00000 0.03129 0.03129 2.51998 R9 2.04100 0.00145 0.00000 0.00385 0.00385 2.04485 R10 2.04089 0.00212 0.00000 0.00563 0.00563 2.04652 R11 2.04081 0.00450 0.00000 0.01193 0.01193 2.05274 R12 2.06328 0.00006 0.00000 0.00017 0.00017 2.06345 R13 2.06328 0.00006 0.00000 0.00017 0.00017 2.06345 R14 2.05986 0.00324 0.00000 0.00886 0.00886 2.06871 A1 1.91061 0.00966 0.00000 0.05302 0.05232 1.96293 A2 1.91080 -0.00411 0.00000 -0.02010 -0.02141 1.88938 A3 1.91080 -0.00411 0.00000 -0.02010 -0.02141 1.88938 A4 1.90815 0.00076 0.00000 0.02068 0.02074 1.92888 A5 1.90815 0.00076 0.00000 0.02068 0.02074 1.92888 A6 1.91529 -0.00290 0.00000 -0.05380 -0.05443 1.86086 A7 2.09443 0.01811 0.00000 0.06778 0.06778 2.16221 A8 2.09442 -0.04012 0.00000 -0.15012 -0.15012 1.94430 A9 2.09434 0.02201 0.00000 0.08234 0.08234 2.17668 A10 2.04209 0.01722 0.00000 0.06445 0.06445 2.10653 A11 2.09443 0.00140 0.00000 0.00589 0.00589 2.10031 A12 2.09438 -0.01275 0.00000 -0.07092 -0.07092 2.02346 A13 2.09438 0.01135 0.00000 0.06503 0.06503 2.15941 A14 2.09445 -0.00118 0.00000 -0.00668 -0.00668 2.08777 A15 2.09440 0.00511 0.00000 0.02884 0.02884 2.12323 A16 2.09434 -0.00393 0.00000 -0.02215 -0.02215 2.07219 A17 1.90796 0.00511 0.00000 0.02851 0.02828 1.93624 A18 1.90796 0.00511 0.00000 0.02851 0.02828 1.93624 A19 1.91057 -0.00005 0.00000 0.00032 0.00026 1.91083 A20 1.91637 -0.00529 0.00000 -0.03108 -0.03147 1.88490 A21 1.91047 -0.00242 0.00000 -0.01305 -0.01311 1.89737 A22 1.91047 -0.00242 0.00000 -0.01305 -0.01311 1.89737 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09144 0.00432 0.00000 0.04541 0.04477 2.13621 D4 -1.05015 0.00432 0.00000 0.04541 0.04477 -1.00538 D5 -2.09144 -0.00432 0.00000 -0.04541 -0.04477 -2.13621 D6 1.05015 -0.00432 0.00000 -0.04541 -0.04477 1.00538 D7 -1.04907 0.00012 0.00000 0.00162 0.00153 -1.04754 D8 1.04907 -0.00012 0.00000 -0.00162 -0.00153 1.04754 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14105 -0.00119 0.00000 -0.01867 -0.01916 3.12189 D11 -1.04399 -0.00143 0.00000 -0.02190 -0.02222 -1.06621 D12 1.04853 -0.00131 0.00000 -0.02029 -0.02069 1.02784 D13 1.04399 0.00143 0.00000 0.02190 0.02222 1.06621 D14 -3.14105 0.00119 0.00000 0.01867 0.01916 -3.12189 D15 -1.04853 0.00131 0.00000 0.02029 0.02069 -1.02784 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040120 0.000450 NO RMS Force 0.009260 0.000300 NO Maximum Displacement 0.420830 0.001800 NO RMS Displacement 0.167463 0.001200 NO Predicted change in Energy=-9.263511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054995 0.000000 0.100995 2 6 0 0.199323 0.000000 1.612052 3 8 0 1.269111 0.000000 2.191196 4 8 0 -1.016648 0.000000 2.227775 5 6 0 -1.108785 0.000000 3.600659 6 6 0 -2.302198 0.000000 4.195662 7 1 0 -2.361155 0.000000 5.277028 8 1 0 -3.224924 0.000000 3.622472 9 1 0 -0.169554 0.000000 4.138019 10 6 0 1.414449 0.000000 -0.619516 11 1 0 1.997877 0.883372 -0.351972 12 1 0 1.997877 -0.883372 -0.351972 13 1 0 1.253757 0.000000 -1.702373 14 1 0 -0.533312 -0.879666 -0.187987 15 1 0 -0.533312 0.879665 -0.187987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517934 0.000000 3 O 2.417234 1.216493 0.000000 4 O 2.381515 1.362974 2.286051 0.000000 5 C 3.688094 2.380274 2.764232 1.375973 0.000000 6 C 4.724686 3.596198 4.095379 2.350578 1.333515 7 H 5.712189 4.470805 4.764576 3.332513 2.092521 8 H 4.812346 3.970800 4.716450 2.611831 2.116251 9 H 4.043265 2.552760 2.420718 2.089641 1.082086 10 C 1.538587 2.540950 2.814467 3.743968 4.916970 11 H 2.181815 2.805804 2.789113 4.064825 5.104409 12 H 2.181815 2.805804 2.789113 4.064825 5.104409 13 H 2.165448 3.478109 3.893599 4.538810 5.805493 14 H 1.097008 2.133238 3.111760 2.615976 3.931771 15 H 1.097008 2.133238 3.111760 2.615976 3.931771 6 7 8 9 10 6 C 0.000000 7 H 1.082973 0.000000 8 H 1.086264 1.866455 0.000000 9 H 2.133422 2.469910 3.098560 0.000000 10 C 6.082713 7.001744 6.286354 5.014300 0.000000 11 H 6.320757 7.174061 6.622251 5.063411 1.091932 12 H 6.320757 7.174061 6.622251 5.063411 1.091932 13 H 6.887062 7.860002 6.957913 6.011322 1.094715 14 H 4.808237 5.829341 4.747440 4.429499 2.180322 15 H 4.808237 5.829341 4.747440 4.429499 2.180322 11 12 13 14 15 11 H 0.000000 12 H 1.766745 0.000000 13 H 1.776976 1.776976 0.000000 14 H 3.089031 2.536498 2.502157 0.000000 15 H 2.536498 3.089031 2.502157 1.759331 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.382962 1.068971 0.000000 2 6 0 0.000000 0.443239 0.000000 3 8 0 -1.034226 1.083732 0.000000 4 8 0 0.070020 -0.917935 0.000000 5 6 0 -1.075522 -1.680191 0.000000 6 6 0 -0.998733 -3.011493 0.000000 7 1 0 -1.907798 -3.600076 0.000000 8 1 0 -0.042761 -3.527330 0.000000 9 1 0 -2.008605 -1.132225 0.000000 10 6 0 1.332564 2.606732 0.000000 11 1 0 0.810445 2.980042 -0.883372 12 1 0 0.810445 2.980042 0.883372 13 1 0 2.352084 3.005454 0.000000 14 1 0 1.926109 0.702082 0.879665 15 1 0 1.926109 0.702082 -0.879665 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7682240 1.3115904 1.1572947 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 291.9576640025 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.51D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983491 0.000000 0.000000 0.180957 Ang= 20.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. 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) = -345.784490979 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0094 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 0.003944458 0.000000000 -0.000451577 2 6 0.018322846 0.000000000 0.000795822 3 8 -0.013674231 0.000000000 0.000430227 4 8 -0.004144084 0.000000000 -0.006694493 5 6 -0.003861478 0.000000000 0.008668169 6 6 0.003754617 0.000000000 -0.005123776 7 1 -0.000187340 0.000000000 0.000374576 8 1 0.000403222 0.000000000 0.000839665 9 1 0.003307649 0.000000000 -0.002025379 10 6 -0.006540890 0.000000000 0.001995870 11 1 0.000877359 0.000542608 0.000239622 12 1 0.000877359 -0.000542608 0.000239622 13 1 0.000713310 0.000000000 -0.000109579 14 1 -0.001896398 0.000779790 0.000410616 15 1 -0.001896398 -0.000779790 0.000410616 ------------------------------------------------------------------- Cartesian Forces: Max 0.018322846 RMS 0.004232265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012587790 RMS 0.003047140 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.47D-03 DEPred=-9.26D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2107D-01 Trust test= 9.14D-01 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00674 0.01124 0.02261 0.02449 Eigenvalues --- 0.02910 0.03187 0.03187 0.04109 0.05347 Eigenvalues --- 0.05560 0.05689 0.09209 0.12843 0.14803 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.21357 0.21998 0.22183 0.25000 0.28742 Eigenvalues --- 0.30981 0.33089 0.34596 0.34601 0.34676 Eigenvalues --- 0.34742 0.34882 0.35957 0.35995 0.36230 Eigenvalues --- 0.53130 0.56937 0.64448 1.04373 RFO step: Lambda=-1.84074483D-03 EMin= 3.68730662D-03 Quartic linear search produced a step of 0.01896. Iteration 1 RMS(Cart)= 0.02768539 RMS(Int)= 0.00045963 Iteration 2 RMS(Cart)= 0.00057724 RMS(Int)= 0.00004123 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004123 ClnCor: largest displacement from symmetrization is 2.52D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86848 -0.00235 0.00039 -0.00581 -0.00541 2.86307 R2 2.90751 -0.00470 0.00031 -0.01482 -0.01452 2.89299 R3 2.07305 0.00028 0.00021 0.00174 0.00195 2.07499 R4 2.07305 0.00028 0.00021 0.00174 0.00195 2.07499 R5 2.29884 -0.01182 0.00029 -0.01063 -0.01034 2.28850 R6 2.57565 -0.00114 0.00073 0.00113 0.00186 2.57751 R7 2.60021 0.00249 0.00068 0.00770 0.00838 2.60859 R8 2.51998 -0.00530 0.00059 -0.00598 -0.00538 2.51460 R9 2.04485 0.00186 0.00007 0.00556 0.00563 2.05048 R10 2.04652 0.00038 0.00011 0.00154 0.00165 2.04817 R11 2.05274 -0.00078 0.00023 -0.00122 -0.00099 2.05175 R12 2.06345 0.00097 0.00000 0.00284 0.00285 2.06630 R13 2.06345 0.00097 0.00000 0.00284 0.00285 2.06630 R14 2.06871 0.00000 0.00017 0.00074 0.00091 2.06962 A1 1.96293 -0.00036 0.00099 0.00545 0.00639 1.96932 A2 1.88938 -0.00051 -0.00041 -0.00710 -0.00764 1.88174 A3 1.88938 -0.00051 -0.00041 -0.00710 -0.00764 1.88174 A4 1.92888 0.00126 0.00039 0.01388 0.01428 1.94316 A5 1.92888 0.00126 0.00039 0.01388 0.01428 1.94316 A6 1.86086 -0.00124 -0.00103 -0.02119 -0.02237 1.83849 A7 2.16221 0.00968 0.00129 0.04474 0.04603 2.20824 A8 1.94430 -0.00353 -0.00285 -0.02671 -0.02956 1.91474 A9 2.17668 -0.00615 0.00156 -0.01803 -0.01647 2.16021 A10 2.10653 -0.01259 0.00122 -0.04551 -0.04429 2.06224 A11 2.10031 -0.00014 0.00011 -0.00015 -0.00004 2.10027 A12 2.02346 -0.00341 -0.00134 -0.02741 -0.02875 1.99471 A13 2.15941 0.00355 0.00123 0.02756 0.02879 2.18821 A14 2.08777 -0.00011 -0.00013 -0.00126 -0.00138 2.08639 A15 2.12323 0.00057 0.00055 0.00596 0.00651 2.12974 A16 2.07219 -0.00046 -0.00042 -0.00471 -0.00513 2.06706 A17 1.93624 0.00020 0.00054 0.00294 0.00346 1.93970 A18 1.93624 0.00020 0.00054 0.00294 0.00346 1.93970 A19 1.91083 0.00100 0.00001 0.00757 0.00755 1.91839 A20 1.88490 -0.00049 -0.00060 -0.00814 -0.00874 1.87616 A21 1.89737 -0.00048 -0.00025 -0.00287 -0.00314 1.89422 A22 1.89737 -0.00048 -0.00025 -0.00287 -0.00314 1.89422 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.13621 0.00100 0.00085 0.01614 0.01689 2.15311 D4 -1.00538 0.00100 0.00085 0.01614 0.01689 -0.98849 D5 -2.13621 -0.00100 -0.00085 -0.01614 -0.01689 -2.15311 D6 1.00538 -0.00100 -0.00085 -0.01614 -0.01689 0.98849 D7 -1.04754 0.00017 0.00003 0.00318 0.00321 -1.04433 D8 1.04754 -0.00017 -0.00003 -0.00318 -0.00321 1.04433 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12189 0.00019 -0.00036 -0.00130 -0.00169 3.12021 D11 -1.06621 -0.00016 -0.00042 -0.00765 -0.00811 -1.07432 D12 1.02784 0.00001 -0.00039 -0.00448 -0.00490 1.02294 D13 1.06621 0.00016 0.00042 0.00765 0.00811 1.07432 D14 -3.12189 -0.00019 0.00036 0.00130 0.00169 -3.12021 D15 -1.02784 -0.00001 0.00039 0.00448 0.00490 -1.02294 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012588 0.000450 NO RMS Force 0.003047 0.000300 NO Maximum Displacement 0.119777 0.001800 NO RMS Displacement 0.027894 0.001200 NO Predicted change in Energy=-9.253273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060660 0.000000 0.110962 2 6 0 0.201880 0.000000 1.619436 3 8 0 1.238025 0.000000 2.246311 4 8 0 -1.033734 0.000000 2.197052 5 6 0 -1.108459 0.000000 3.575434 6 6 0 -2.291619 0.000000 4.184372 7 1 0 -2.335257 0.000000 5.267340 8 1 0 -3.224797 0.000000 3.629385 9 1 0 -0.145043 0.000000 4.074636 10 6 0 1.410077 0.000000 -0.612048 11 1 0 1.999644 0.881774 -0.346544 12 1 0 1.999644 -0.881774 -0.346544 13 1 0 1.252608 0.000000 -1.695865 14 1 0 -0.543064 -0.873099 -0.169939 15 1 0 -0.543064 0.873099 -0.169939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515070 0.000000 3 O 2.438423 1.211020 0.000000 4 O 2.355731 1.363958 2.272293 0.000000 5 C 3.656420 2.354340 2.696767 1.380406 0.000000 6 C 4.703817 3.577211 4.026719 2.351960 1.330667 7 H 5.685829 4.443452 4.679205 3.334761 2.089875 8 H 4.813890 3.972659 4.672224 2.617697 2.117026 9 H 3.969008 2.479589 2.292520 2.077280 1.085068 10 C 1.530905 2.537569 2.863532 3.723339 4.886515 11 H 2.178645 2.806163 2.842619 4.055709 5.081312 12 H 2.178645 2.806163 2.842619 4.055709 5.081312 13 H 2.164569 3.477822 3.942202 4.514660 5.775917 14 H 1.098039 2.125818 3.126155 2.570156 3.887131 15 H 1.098039 2.125818 3.126155 2.570156 3.887131 6 7 8 9 10 6 C 0.000000 7 H 1.083846 0.000000 8 H 1.085741 1.863914 0.000000 9 H 2.149379 2.493908 3.111773 0.000000 10 C 6.058729 6.970991 6.282660 4.937955 0.000000 11 H 6.302512 7.147347 6.624222 4.992398 1.093438 12 H 6.302512 7.147347 6.624222 4.992398 1.093438 13 H 6.865765 7.833197 6.957402 5.937348 1.095196 14 H 4.772816 5.791222 4.731687 4.351682 2.184610 15 H 4.772816 5.791222 4.731687 4.351682 2.184610 11 12 13 14 15 11 H 0.000000 12 H 1.763547 0.000000 13 H 1.776585 1.776585 0.000000 14 H 3.094532 2.548848 2.513004 0.000000 15 H 2.548848 3.094532 2.513004 1.746197 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.390578 1.048571 0.000000 2 6 0 0.000000 0.447132 0.000000 3 8 0 -1.047838 1.054261 0.000000 4 8 0 0.087602 -0.914009 0.000000 5 6 0 -1.085082 -1.642249 0.000000 6 6 0 -1.050163 -2.972457 0.000000 7 1 0 -1.978764 -3.531405 0.000000 8 1 0 -0.114865 -3.523865 0.000000 9 1 0 -1.986003 -1.037507 0.000000 10 6 0 1.375746 2.579404 0.000000 11 1 0 0.859482 2.968703 -0.881774 12 1 0 0.859482 2.968703 0.881774 13 1 0 2.401783 2.962422 0.000000 14 1 0 1.927148 0.654261 0.873099 15 1 0 1.927148 0.654261 -0.873099 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7052196 1.3290707 1.1695959 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.8568708198 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.27D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 0.007207 Ang= 0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. 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) = -345.785385624 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 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 0.003044307 0.000000000 -0.000432473 2 6 0.005698570 0.000000000 -0.001189027 3 8 -0.003120095 0.000000000 -0.003086033 4 8 -0.004076907 0.000000000 -0.000043760 5 6 -0.001705605 0.000000000 0.004732042 6 6 0.002132891 0.000000000 -0.001342131 7 1 -0.000193068 0.000000000 -0.000026456 8 1 0.000480910 0.000000000 0.000157153 9 1 -0.000919963 0.000000000 -0.000204429 10 6 -0.002231581 0.000000000 0.000021896 11 1 0.000015682 0.000329165 0.000082626 12 1 0.000015682 -0.000329165 0.000082626 13 1 0.000616051 0.000000000 0.000274146 14 1 0.000121564 0.000085102 0.000486909 15 1 0.000121564 -0.000085102 0.000486909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698570 RMS 0.001620988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005275014 RMS 0.001179521 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.95D-04 DEPred=-9.25D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0077D-01 Trust test= 9.67D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00674 0.01096 0.02261 0.02449 Eigenvalues --- 0.02923 0.03187 0.03187 0.04015 0.05299 Eigenvalues --- 0.05519 0.05617 0.08916 0.12913 0.14721 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16201 Eigenvalues --- 0.21646 0.22007 0.23700 0.25004 0.29538 Eigenvalues --- 0.31078 0.32345 0.34561 0.34601 0.34676 Eigenvalues --- 0.34725 0.34856 0.35985 0.36092 0.36214 Eigenvalues --- 0.52985 0.59520 0.64076 1.01307 RFO step: Lambda=-1.52062529D-04 EMin= 3.68730662D-03 Quartic linear search produced a step of -0.04431. Iteration 1 RMS(Cart)= 0.00390177 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 5.57D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00117 0.00024 -0.00394 -0.00370 2.85936 R2 2.89299 -0.00161 0.00064 -0.00667 -0.00602 2.88697 R3 2.07499 -0.00026 -0.00009 -0.00042 -0.00050 2.07449 R4 2.07499 -0.00026 -0.00009 -0.00042 -0.00050 2.07449 R5 2.28850 -0.00427 0.00046 -0.00504 -0.00458 2.28392 R6 2.57751 0.00528 -0.00008 0.00923 0.00914 2.58665 R7 2.60859 0.00331 -0.00037 0.00698 0.00661 2.61520 R8 2.51460 -0.00270 0.00024 -0.00446 -0.00423 2.51037 R9 2.05048 -0.00091 -0.00025 -0.00174 -0.00199 2.04849 R10 2.04817 -0.00002 -0.00007 0.00016 0.00009 2.04826 R11 2.05175 -0.00049 0.00004 -0.00131 -0.00127 2.05048 R12 2.06630 0.00030 -0.00013 0.00112 0.00100 2.06730 R13 2.06630 0.00030 -0.00013 0.00112 0.00100 2.06730 R14 2.06962 -0.00036 -0.00004 -0.00082 -0.00086 2.06876 A1 1.96932 0.00013 -0.00028 0.00108 0.00080 1.97013 A2 1.88174 -0.00031 0.00034 -0.00409 -0.00375 1.87799 A3 1.88174 -0.00031 0.00034 -0.00409 -0.00375 1.87799 A4 1.94316 0.00018 -0.00063 0.00386 0.00322 1.94639 A5 1.94316 0.00018 -0.00063 0.00386 0.00322 1.94639 A6 1.83849 0.00009 0.00099 -0.00121 -0.00023 1.83826 A7 2.20824 -0.00214 -0.00204 -0.00244 -0.00448 2.20376 A8 1.91474 0.00193 0.00131 0.00295 0.00426 1.91900 A9 2.16021 0.00021 0.00073 -0.00051 0.00022 2.16043 A10 2.06224 0.00120 0.00196 -0.00001 0.00195 2.06420 A11 2.10027 -0.00056 0.00000 -0.00237 -0.00237 2.09791 A12 1.99471 0.00053 0.00127 -0.00110 0.00017 1.99488 A13 2.18821 0.00003 -0.00128 0.00347 0.00220 2.19040 A14 2.08639 0.00035 0.00006 0.00184 0.00191 2.08829 A15 2.12974 -0.00029 -0.00029 -0.00076 -0.00105 2.12870 A16 2.06706 -0.00006 0.00023 -0.00109 -0.00086 2.06620 A17 1.93970 -0.00031 -0.00015 -0.00149 -0.00165 1.93805 A18 1.93970 -0.00031 -0.00015 -0.00149 -0.00165 1.93805 A19 1.91839 0.00091 -0.00033 0.00673 0.00639 1.92478 A20 1.87616 0.00022 0.00039 -0.00090 -0.00052 1.87564 A21 1.89422 -0.00026 0.00014 -0.00152 -0.00138 1.89285 A22 1.89422 -0.00026 0.00014 -0.00152 -0.00138 1.89285 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.15311 0.00010 -0.00075 0.00270 0.00195 2.15505 D4 -0.98849 0.00010 -0.00075 0.00270 0.00195 -0.98654 D5 -2.15311 -0.00010 0.00075 -0.00270 -0.00195 -2.15505 D6 0.98849 -0.00010 0.00075 -0.00270 -0.00195 0.98654 D7 -1.04433 0.00007 -0.00014 0.00156 0.00142 -1.04291 D8 1.04433 -0.00007 0.00014 -0.00156 -0.00142 1.04291 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12021 0.00024 0.00007 0.00328 0.00336 3.12356 D11 -1.07432 0.00010 0.00036 0.00015 0.00051 -1.07380 D12 1.02294 0.00017 0.00022 0.00172 0.00194 1.02488 D13 1.07432 -0.00010 -0.00036 -0.00015 -0.00051 1.07380 D14 -3.12021 -0.00024 -0.00007 -0.00328 -0.00336 -3.12356 D15 -1.02294 -0.00017 -0.00022 -0.00172 -0.00194 -1.02488 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005275 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.017840 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-7.786940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062506 0.000000 0.108079 2 6 0 0.201901 0.000000 1.614755 3 8 0 1.238084 0.000000 2.236870 4 8 0 -1.036253 0.000000 2.198349 5 6 0 -1.109487 0.000000 3.580314 6 6 0 -2.291357 0.000000 4.186871 7 1 0 -2.338306 0.000000 5.269749 8 1 0 -3.222738 0.000000 3.630183 9 1 0 -0.146485 0.000000 4.078025 10 6 0 1.409321 0.000000 -0.613039 11 1 0 1.998358 0.882031 -0.345049 12 1 0 1.998358 -0.882031 -0.345049 13 1 0 1.259160 0.000000 -1.697431 14 1 0 -0.542780 -0.872810 -0.169289 15 1 0 -0.542780 0.872810 -0.169289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513111 0.000000 3 O 2.431817 1.208596 0.000000 4 O 2.361462 1.368797 2.274663 0.000000 5 C 3.664694 2.362871 2.704798 1.383904 0.000000 6 C 4.709270 3.582194 4.032302 2.351490 1.328431 7 H 5.692691 4.451025 4.689234 3.335991 2.089063 8 H 4.816435 3.973676 4.673356 2.613592 2.113839 9 H 3.975443 2.487784 2.303667 2.079631 1.084015 10 C 1.527718 2.533956 2.855049 3.726223 4.891687 11 H 2.175046 2.801084 2.832367 4.056565 5.083814 12 H 2.175046 2.801084 2.832367 4.056565 5.083814 13 H 2.166067 3.476834 3.934358 4.521728 5.784902 14 H 1.097772 2.121122 3.118153 2.571191 3.891334 15 H 1.097772 2.121122 3.118153 2.571191 3.891334 6 7 8 9 10 6 C 0.000000 7 H 1.083895 0.000000 8 H 1.085068 1.862901 0.000000 9 H 2.147632 2.494851 3.108680 0.000000 10 C 6.060871 6.975091 6.281791 4.942329 0.000000 11 H 6.302217 7.149167 6.621200 4.994188 1.093966 12 H 6.302217 7.149167 6.621200 4.994188 1.093966 13 H 6.872495 7.841132 6.962103 5.944050 1.094740 14 H 4.774458 5.793862 4.730746 4.354138 2.183898 15 H 4.774458 5.793862 4.730746 4.354138 2.183898 11 12 13 14 15 11 H 0.000000 12 H 1.764061 0.000000 13 H 1.775762 1.775762 0.000000 14 H 3.093177 2.547226 2.518731 0.000000 15 H 2.547226 3.093177 2.518731 1.745620 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.384159 1.060336 0.000000 2 6 0 0.000000 0.449102 0.000000 3 8 0 -1.047643 1.051720 0.000000 4 8 0 0.092509 -0.916565 0.000000 5 6 0 -1.079247 -1.652894 0.000000 6 6 0 -1.034183 -2.980560 0.000000 7 1 0 -1.957422 -3.548412 0.000000 8 1 0 -0.094689 -3.523445 0.000000 9 1 0 -1.982597 -1.053688 0.000000 10 6 0 1.358936 2.587846 0.000000 11 1 0 0.838226 2.972091 -0.882031 12 1 0 0.838226 2.972091 0.882031 13 1 0 2.379396 2.984226 0.000000 14 1 0 1.920968 0.666457 0.872810 15 1 0 1.920968 0.666457 -0.872810 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7414665 1.3263168 1.1681117 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.7946288387 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.27D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002967 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -345.785475366 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0093 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 0.000250779 0.000000000 -0.000159358 2 6 0.001655001 0.000000000 -0.000230473 3 8 -0.000444640 0.000000000 -0.000409974 4 8 -0.001792520 0.000000000 -0.000005221 5 6 0.000399601 0.000000000 0.000601799 6 6 0.000242034 0.000000000 0.000071262 7 1 -0.000090787 0.000000000 -0.000028830 8 1 0.000042367 0.000000000 -0.000055379 9 1 -0.000175678 0.000000000 0.000056278 10 6 -0.000234573 0.000000000 0.000145421 11 1 -0.000003735 0.000022835 -0.000028781 12 1 -0.000003735 -0.000022835 -0.000028781 13 1 0.000077906 0.000000000 0.000090753 14 1 0.000038990 -0.000043307 -0.000009358 15 1 0.000038990 0.000043307 -0.000009358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792520 RMS 0.000399806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525206 RMS 0.000272171 Search for a local minimum. Step number 4 out of a maximum of 69 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 4 DE= -8.97D-05 DEPred=-7.79D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2401D-02 Trust test= 1.15D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00674 0.01098 0.02261 0.02449 Eigenvalues --- 0.02923 0.03187 0.03187 0.04010 0.05281 Eigenvalues --- 0.05543 0.05582 0.09061 0.12917 0.14676 Eigenvalues --- 0.15939 0.16000 0.16000 0.16016 0.16163 Eigenvalues --- 0.21639 0.21867 0.23705 0.24747 0.28772 Eigenvalues --- 0.30601 0.32114 0.34577 0.34601 0.34676 Eigenvalues --- 0.34755 0.34810 0.35988 0.36085 0.36293 Eigenvalues --- 0.50680 0.54904 0.64724 1.01093 RFO step: Lambda=-7.99976604D-06 EMin= 3.68730662D-03 Quartic linear search produced a step of 0.22699. Iteration 1 RMS(Cart)= 0.00348050 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 3.35D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85936 -0.00002 -0.00084 0.00055 -0.00029 2.85907 R2 2.88697 -0.00022 -0.00137 -0.00006 -0.00142 2.88555 R3 2.07449 0.00001 -0.00011 0.00021 0.00010 2.07458 R4 2.07449 0.00001 -0.00011 0.00021 0.00010 2.07458 R5 2.28392 -0.00059 -0.00104 0.00003 -0.00101 2.28291 R6 2.58665 0.00153 0.00208 0.00195 0.00403 2.59068 R7 2.61520 0.00061 0.00150 0.00055 0.00205 2.61725 R8 2.51037 -0.00017 -0.00096 0.00047 -0.00049 2.50988 R9 2.04849 -0.00013 -0.00045 -0.00004 -0.00049 2.04800 R10 2.04826 -0.00003 0.00002 -0.00006 -0.00004 2.04822 R11 2.05048 0.00000 -0.00029 0.00024 -0.00005 2.05043 R12 2.06730 0.00001 0.00023 -0.00009 0.00014 2.06743 R13 2.06730 0.00001 0.00023 -0.00009 0.00014 2.06743 R14 2.06876 -0.00010 -0.00020 -0.00017 -0.00036 2.06840 A1 1.97013 -0.00025 0.00018 -0.00144 -0.00126 1.96887 A2 1.87799 0.00010 -0.00085 0.00075 -0.00011 1.87788 A3 1.87799 0.00010 -0.00085 0.00075 -0.00011 1.87788 A4 1.94639 0.00004 0.00073 -0.00008 0.00065 1.94704 A5 1.94639 0.00004 0.00073 -0.00008 0.00065 1.94704 A6 1.83826 0.00000 -0.00005 0.00029 0.00023 1.83849 A7 2.20376 -0.00040 -0.00102 -0.00038 -0.00139 2.20237 A8 1.91900 0.00052 0.00097 0.00080 0.00176 1.92076 A9 2.16043 -0.00012 0.00005 -0.00042 -0.00037 2.16005 A10 2.06420 -0.00070 0.00044 -0.00396 -0.00352 2.06068 A11 2.09791 -0.00021 -0.00054 -0.00076 -0.00130 2.09661 A12 1.99488 0.00024 0.00004 0.00086 0.00089 1.99577 A13 2.19040 -0.00003 0.00050 -0.00009 0.00040 2.19081 A14 2.08829 0.00018 0.00043 0.00105 0.00148 2.08978 A15 2.12870 -0.00016 -0.00024 -0.00086 -0.00110 2.12760 A16 2.06620 -0.00002 -0.00020 -0.00019 -0.00038 2.06581 A17 1.93805 0.00000 -0.00037 0.00039 0.00002 1.93807 A18 1.93805 0.00000 -0.00037 0.00039 0.00002 1.93807 A19 1.92478 0.00009 0.00145 -0.00013 0.00132 1.92610 A20 1.87564 0.00001 -0.00012 -0.00015 -0.00027 1.87536 A21 1.89285 -0.00005 -0.00031 -0.00026 -0.00058 1.89227 A22 1.89285 -0.00005 -0.00031 -0.00026 -0.00058 1.89227 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.15505 -0.00005 0.00044 -0.00052 -0.00008 2.15497 D4 -0.98654 -0.00005 0.00044 -0.00052 -0.00008 -0.98662 D5 -2.15505 0.00005 -0.00044 0.00052 0.00008 -2.15497 D6 0.98654 0.00005 -0.00044 0.00052 0.00008 0.98662 D7 -1.04291 0.00000 0.00032 -0.00016 0.00016 -1.04275 D8 1.04291 0.00000 -0.00032 0.00016 -0.00016 1.04275 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12356 0.00002 0.00076 -0.00004 0.00073 3.12429 D11 -1.07380 0.00003 0.00012 0.00029 0.00041 -1.07339 D12 1.02488 0.00003 0.00044 0.00013 0.00057 1.02545 D13 1.07380 -0.00003 -0.00012 -0.00029 -0.00041 1.07339 D14 -3.12356 -0.00002 -0.00076 0.00004 -0.00073 -3.12429 D15 -1.02488 -0.00003 -0.00044 -0.00013 -0.00057 -1.02545 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.010082 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-6.715983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061847 0.000000 0.105510 2 6 0 0.198779 0.000000 1.612256 3 8 0 1.234359 0.000000 2.234337 4 8 0 -1.041222 0.000000 2.196931 5 6 0 -1.109458 0.000000 3.580237 6 6 0 -2.289663 0.000000 4.189458 7 1 0 -2.335666 0.000000 5.272354 8 1 0 -3.221720 0.000000 3.633951 9 1 0 -0.145317 0.000000 4.075167 10 6 0 1.410072 0.000000 -0.611366 11 1 0 1.998452 0.882001 -0.341549 12 1 0 1.998452 -0.882001 -0.341549 13 1 0 1.264495 0.000000 -1.696190 14 1 0 -0.542954 -0.872927 -0.172749 15 1 0 -0.542954 0.872927 -0.172749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512955 0.000000 3 O 2.430369 1.208061 0.000000 4 O 2.364488 1.370929 2.275888 0.000000 5 C 3.666835 2.363140 2.702762 1.384988 0.000000 6 C 4.712561 3.582501 4.030041 2.351333 1.328170 7 H 5.695994 4.451935 4.687710 3.336737 2.089700 8 H 4.819929 3.973294 4.670713 2.611436 2.112945 9 H 3.975060 2.486832 2.300470 2.080965 1.083755 10 C 1.526965 2.532139 2.851123 3.727650 4.890559 11 H 2.174448 2.798947 2.827888 4.057268 5.081086 12 H 2.174448 2.798947 2.827888 4.057268 5.081086 13 H 2.166214 3.475855 3.930643 4.524679 5.785873 14 H 1.097822 2.120946 3.116874 2.574035 3.894590 15 H 1.097822 2.120946 3.116874 2.574035 3.894590 6 7 8 9 10 6 C 0.000000 7 H 1.083873 0.000000 8 H 1.085043 1.862647 0.000000 9 H 2.147390 2.496174 3.107881 0.000000 10 C 6.061019 6.974863 6.283010 4.937898 0.000000 11 H 6.300466 7.146916 6.620629 4.988091 1.094037 12 H 6.300466 7.146916 6.620629 4.988091 1.094037 13 H 6.875528 7.843581 6.966816 5.941055 1.094548 14 H 4.779314 5.798704 4.735901 4.354872 2.183734 15 H 4.779314 5.798704 4.735901 4.354872 2.183734 11 12 13 14 15 11 H 0.000000 12 H 1.764001 0.000000 13 H 1.775294 1.775294 0.000000 14 H 3.093058 2.547021 2.519870 0.000000 15 H 2.547021 3.093058 2.519870 1.745854 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.379475 1.069754 0.000000 2 6 0 0.000000 0.448399 0.000000 3 8 0 -1.050762 1.044480 0.000000 4 8 0 0.100319 -0.918854 0.000000 5 6 0 -1.070811 -1.658208 0.000000 6 6 0 -1.021259 -2.985453 0.000000 7 1 0 -1.941702 -3.557786 0.000000 8 1 0 -0.079359 -3.524102 0.000000 9 1 0 -1.975728 -1.061844 0.000000 10 6 0 1.341090 2.596236 0.000000 11 1 0 0.816912 2.976013 -0.882001 12 1 0 0.816912 2.976013 0.882001 13 1 0 2.357378 3.002677 0.000000 14 1 0 1.919075 0.679827 0.872927 15 1 0 1.919075 0.679827 -0.872927 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7604064 1.3258736 1.1681069 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.7828662059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.27D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002803 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -345.785481576 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0093 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 -0.000322169 0.000000000 0.000079253 2 6 0.000229397 0.000000000 -0.000091657 3 8 0.000067984 0.000000000 0.000058770 4 8 -0.000229974 0.000000000 0.000087413 5 6 0.000151008 0.000000000 -0.000144383 6 6 -0.000076474 0.000000000 0.000155738 7 1 -0.000006532 0.000000000 -0.000011564 8 1 -0.000015548 0.000000000 -0.000035564 9 1 -0.000018454 0.000000000 0.000032316 10 6 0.000228616 0.000000000 0.000025650 11 1 -0.000025210 -0.000013781 -0.000014893 12 1 -0.000025210 0.000013781 -0.000014893 13 1 -0.000049150 0.000000000 -0.000030410 14 1 0.000045857 -0.000008373 -0.000047888 15 1 0.000045857 0.000008373 -0.000047888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322169 RMS 0.000092354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219802 RMS 0.000048059 Search for a local minimum. Step number 5 out of a maximum of 69 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= -6.21D-06 DEPred=-6.72D-06 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-03 DXNew= 8.4853D-01 2.2263D-02 Trust test= 9.25D-01 RLast= 7.42D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00674 0.01098 0.02261 0.02449 Eigenvalues --- 0.02923 0.03187 0.03187 0.04017 0.05260 Eigenvalues --- 0.05545 0.05573 0.09214 0.12910 0.14759 Eigenvalues --- 0.15620 0.16000 0.16001 0.16045 0.16187 Eigenvalues --- 0.21415 0.21702 0.23730 0.24877 0.28739 Eigenvalues --- 0.30111 0.32199 0.34595 0.34601 0.34676 Eigenvalues --- 0.34759 0.34885 0.35986 0.36128 0.36278 Eigenvalues --- 0.48789 0.54199 0.65140 1.02212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.37136271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03314 -0.03314 Iteration 1 RMS(Cart)= 0.00030918 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85907 0.00005 -0.00001 0.00015 0.00014 2.85921 R2 2.88555 0.00013 -0.00005 0.00046 0.00042 2.88596 R3 2.07458 -0.00001 0.00000 -0.00003 -0.00003 2.07455 R4 2.07458 -0.00001 0.00000 -0.00003 -0.00003 2.07455 R5 2.28291 0.00009 -0.00003 0.00009 0.00006 2.28296 R6 2.59068 0.00022 0.00013 0.00031 0.00044 2.59112 R7 2.61725 -0.00001 0.00007 -0.00006 0.00001 2.61725 R8 2.50988 0.00014 -0.00002 0.00020 0.00019 2.51006 R9 2.04800 0.00000 -0.00002 -0.00001 -0.00003 2.04797 R10 2.04822 -0.00001 0.00000 -0.00004 -0.00004 2.04818 R11 2.05043 0.00003 0.00000 0.00008 0.00008 2.05052 R12 2.06743 -0.00003 0.00000 -0.00008 -0.00007 2.06736 R13 2.06743 -0.00003 0.00000 -0.00008 -0.00007 2.06736 R14 2.06840 0.00004 -0.00001 0.00010 0.00009 2.06849 A1 1.96887 -0.00007 -0.00004 -0.00035 -0.00039 1.96848 A2 1.87788 0.00006 0.00000 0.00050 0.00049 1.87838 A3 1.87788 0.00006 0.00000 0.00050 0.00049 1.87838 A4 1.94704 -0.00003 0.00002 -0.00043 -0.00040 1.94663 A5 1.94704 -0.00003 0.00002 -0.00043 -0.00040 1.94663 A6 1.83849 0.00001 0.00001 0.00031 0.00031 1.83880 A7 2.20237 0.00003 -0.00005 0.00010 0.00006 2.20242 A8 1.92076 -0.00003 0.00006 -0.00006 -0.00001 1.92076 A9 2.16005 0.00000 -0.00001 -0.00004 -0.00005 2.16000 A10 2.06068 -0.00002 -0.00012 0.00001 -0.00011 2.06058 A11 2.09661 0.00000 -0.00004 0.00002 -0.00002 2.09658 A12 1.99577 0.00004 0.00003 0.00027 0.00030 1.99607 A13 2.19081 -0.00004 0.00001 -0.00029 -0.00027 2.19054 A14 2.08978 0.00003 0.00005 0.00016 0.00021 2.08999 A15 2.12760 -0.00004 -0.00004 -0.00024 -0.00028 2.12732 A16 2.06581 0.00001 -0.00001 0.00008 0.00007 2.06588 A17 1.93807 0.00001 0.00000 0.00005 0.00006 1.93812 A18 1.93807 0.00001 0.00000 0.00005 0.00006 1.93812 A19 1.92610 -0.00006 0.00004 -0.00049 -0.00045 1.92565 A20 1.87536 0.00001 -0.00001 0.00025 0.00024 1.87561 A21 1.89227 0.00002 -0.00002 0.00007 0.00005 1.89232 A22 1.89227 0.00002 -0.00002 0.00007 0.00005 1.89232 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.15497 -0.00004 0.00000 -0.00041 -0.00042 2.15455 D4 -0.98662 -0.00004 0.00000 -0.00041 -0.00042 -0.98704 D5 -2.15497 0.00004 0.00000 0.00041 0.00042 -2.15455 D6 0.98662 0.00004 0.00000 0.00041 0.00042 0.98704 D7 -1.04275 -0.00001 0.00001 -0.00020 -0.00019 -1.04294 D8 1.04275 0.00001 -0.00001 0.00020 0.00019 1.04294 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12429 -0.00002 0.00002 -0.00028 -0.00026 3.12403 D11 -1.07339 0.00000 0.00001 0.00011 0.00012 -1.07327 D12 1.02545 -0.00001 0.00002 -0.00008 -0.00007 1.02538 D13 1.07339 0.00000 -0.00001 -0.00011 -0.00012 1.07327 D14 -3.12429 0.00002 -0.00002 0.00028 0.00026 -3.12403 D15 -1.02545 0.00001 -0.00002 0.00008 0.00007 -1.02538 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.394182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.527 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2081 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.3709 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.385 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3282 -DE/DX = 0.0001 ! ! R9 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R11 R(6,8) 1.085 -DE/DX = 0.0 ! ! R12 R(10,11) 1.094 -DE/DX = 0.0 ! ! R13 R(10,12) 1.094 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.8077 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 107.5949 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 107.5949 -DE/DX = 0.0001 ! ! A4 A(10,1,14) 111.557 -DE/DX = 0.0 ! ! A5 A(10,1,15) 111.557 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.3378 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1863 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.0517 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.762 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.0685 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.1268 -DE/DX = 0.0 ! ! A12 A(4,5,9) 114.3492 -DE/DX = 0.0 ! ! A13 A(6,5,9) 125.5241 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.7353 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.9023 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.3624 -DE/DX = 0.0 ! ! A17 A(1,10,11) 111.043 -DE/DX = 0.0 ! ! A18 A(1,10,12) 111.043 -DE/DX = 0.0 ! ! A19 A(1,10,13) 110.3573 -DE/DX = -0.0001 ! ! A20 A(11,10,12) 107.4504 -DE/DX = 0.0 ! ! A21 A(11,10,13) 108.419 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.419 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 123.4706 -DE/DX = 0.0 ! ! D4 D(14,1,2,4) -56.5294 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -123.4706 -DE/DX = 0.0 ! ! D6 D(15,1,2,4) 56.5294 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) -59.7453 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 59.7453 -DE/DX = 0.0 ! ! D9 D(2,1,10,13) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,10,11) 179.0085 -DE/DX = 0.0 ! ! D11 D(14,1,10,12) -61.501 -DE/DX = 0.0 ! ! D12 D(14,1,10,13) 58.7537 -DE/DX = 0.0 ! ! D13 D(15,1,10,11) 61.501 -DE/DX = 0.0 ! ! D14 D(15,1,10,12) -179.0085 -DE/DX = 0.0 ! ! D15 D(15,1,10,13) -58.7537 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(2,4,5,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,8) 0.0 -DE/DX = 0.0 ! ! D22 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D23 D(9,5,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061847 0.000000 0.105510 2 6 0 0.198779 0.000000 1.612256 3 8 0 1.234359 0.000000 2.234337 4 8 0 -1.041222 0.000000 2.196931 5 6 0 -1.109458 0.000000 3.580237 6 6 0 -2.289663 0.000000 4.189458 7 1 0 -2.335666 0.000000 5.272354 8 1 0 -3.221720 0.000000 3.633951 9 1 0 -0.145317 0.000000 4.075167 10 6 0 1.410072 0.000000 -0.611366 11 1 0 1.998452 0.882001 -0.341549 12 1 0 1.998452 -0.882001 -0.341549 13 1 0 1.264495 0.000000 -1.696190 14 1 0 -0.542954 -0.872927 -0.172749 15 1 0 -0.542954 0.872927 -0.172749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512955 0.000000 3 O 2.430369 1.208061 0.000000 4 O 2.364488 1.370929 2.275888 0.000000 5 C 3.666835 2.363140 2.702762 1.384988 0.000000 6 C 4.712561 3.582501 4.030041 2.351333 1.328170 7 H 5.695994 4.451935 4.687710 3.336737 2.089700 8 H 4.819929 3.973294 4.670713 2.611436 2.112945 9 H 3.975060 2.486832 2.300470 2.080965 1.083755 10 C 1.526965 2.532139 2.851123 3.727650 4.890559 11 H 2.174448 2.798947 2.827888 4.057268 5.081086 12 H 2.174448 2.798947 2.827888 4.057268 5.081086 13 H 2.166214 3.475855 3.930643 4.524679 5.785873 14 H 1.097822 2.120946 3.116874 2.574035 3.894590 15 H 1.097822 2.120946 3.116874 2.574035 3.894590 6 7 8 9 10 6 C 0.000000 7 H 1.083873 0.000000 8 H 1.085043 1.862647 0.000000 9 H 2.147390 2.496174 3.107881 0.000000 10 C 6.061019 6.974863 6.283010 4.937898 0.000000 11 H 6.300466 7.146916 6.620629 4.988091 1.094037 12 H 6.300466 7.146916 6.620629 4.988091 1.094037 13 H 6.875528 7.843581 6.966816 5.941055 1.094548 14 H 4.779314 5.798704 4.735901 4.354872 2.183734 15 H 4.779314 5.798704 4.735901 4.354872 2.183734 11 12 13 14 15 11 H 0.000000 12 H 1.764001 0.000000 13 H 1.775294 1.775294 0.000000 14 H 3.093058 2.547021 2.519870 0.000000 15 H 2.547021 3.093058 2.519870 1.745854 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.379475 1.069754 0.000000 2 6 0 0.000000 0.448399 0.000000 3 8 0 -1.050762 1.044480 0.000000 4 8 0 0.100319 -0.918854 0.000000 5 6 0 -1.070811 -1.658208 0.000000 6 6 0 -1.021259 -2.985453 0.000000 7 1 0 -1.941702 -3.557786 0.000000 8 1 0 -0.079359 -3.524102 0.000000 9 1 0 -1.975728 -1.061844 0.000000 10 6 0 1.341090 2.596236 0.000000 11 1 0 0.816912 2.976013 -0.882001 12 1 0 0.816912 2.976013 0.882001 13 1 0 2.357378 3.002677 0.000000 14 1 0 1.919075 0.679827 0.872927 15 1 0 1.919075 0.679827 -0.872927 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7604064 1.3258736 1.1681069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20605 -19.14653 -10.32380 -10.24653 -10.20702 Alpha occ. eigenvalues -- -10.18387 -10.18376 -1.11358 -1.02872 -0.79996 Alpha occ. eigenvalues -- -0.76446 -0.67353 -0.60457 -0.56156 -0.50776 Alpha occ. eigenvalues -- -0.48606 -0.47417 -0.44179 -0.43138 -0.41526 Alpha occ. eigenvalues -- -0.38658 -0.37579 -0.36217 -0.35647 -0.34800 Alpha occ. eigenvalues -- -0.28229 -0.24855 Alpha virt. eigenvalues -- -0.00871 0.03946 0.09613 0.12493 0.13546 Alpha virt. eigenvalues -- 0.14511 0.15001 0.15736 0.17093 0.19308 Alpha virt. eigenvalues -- 0.21614 0.22826 0.27682 0.30480 0.32837 Alpha virt. eigenvalues -- 0.35588 0.50296 0.51274 0.52915 0.53698 Alpha virt. eigenvalues -- 0.54634 0.57493 0.57963 0.60828 0.63937 Alpha virt. eigenvalues -- 0.65345 0.66883 0.67816 0.72647 0.77228 Alpha virt. eigenvalues -- 0.77634 0.83553 0.84848 0.85227 0.87833 Alpha virt. eigenvalues -- 0.89077 0.89629 0.92018 0.92929 0.95357 Alpha virt. eigenvalues -- 0.97233 0.98594 1.03929 1.07527 1.08172 Alpha virt. eigenvalues -- 1.15665 1.18610 1.31979 1.33488 1.35314 Alpha virt. eigenvalues -- 1.42150 1.44616 1.53019 1.54942 1.57382 Alpha virt. eigenvalues -- 1.58920 1.71367 1.71524 1.77360 1.78046 Alpha virt. eigenvalues -- 1.84854 1.86353 1.89039 1.93535 1.94238 Alpha virt. eigenvalues -- 1.96590 1.98690 1.99142 2.10127 2.17535 Alpha virt. eigenvalues -- 2.17833 2.25898 2.26082 2.31002 2.31470 Alpha virt. eigenvalues -- 2.40224 2.41125 2.43959 2.48372 2.59242 Alpha virt. eigenvalues -- 2.68139 2.68155 2.75426 2.85777 2.95731 Alpha virt. eigenvalues -- 3.07183 3.20539 3.97950 4.09638 4.12640 Alpha virt. eigenvalues -- 4.20276 4.26465 4.37182 4.52992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216568 0.349716 -0.084000 -0.096833 0.006284 -0.000381 2 C 0.349716 4.315096 0.569446 0.238748 -0.011378 0.002677 3 O -0.084000 0.569446 8.017438 -0.073353 -0.004182 0.001277 4 O -0.096833 0.238748 -0.073353 8.232452 0.244866 -0.047936 5 C 0.006284 -0.011378 -0.004182 0.244866 4.638743 0.653160 6 C -0.000381 0.002677 0.001277 -0.047936 0.653160 5.110141 7 H 0.000006 -0.000020 0.000012 0.002343 -0.020251 0.366203 8 H 0.000000 -0.000023 -0.000003 -0.002403 -0.022176 0.358236 9 H 0.001221 -0.003647 0.020345 -0.046564 0.360509 -0.054856 10 C 0.341454 -0.033701 0.006136 0.003245 -0.000155 0.000002 11 H -0.033223 -0.004166 0.002735 0.000057 -0.000003 0.000000 12 H -0.033223 -0.004166 0.002735 0.000057 -0.000003 0.000000 13 H -0.028392 0.004372 0.000392 -0.000032 0.000001 0.000000 14 H 0.360646 -0.025657 0.001040 0.002703 -0.000229 0.000004 15 H 0.360646 -0.025657 0.001040 0.002703 -0.000229 0.000004 7 8 9 10 11 12 1 C 0.000006 0.000000 0.001221 0.341454 -0.033223 -0.033223 2 C -0.000020 -0.000023 -0.003647 -0.033701 -0.004166 -0.004166 3 O 0.000012 -0.000003 0.020345 0.006136 0.002735 0.002735 4 O 0.002343 -0.002403 -0.046564 0.003245 0.000057 0.000057 5 C -0.020251 -0.022176 0.360509 -0.000155 -0.000003 -0.000003 6 C 0.366203 0.358236 -0.054856 0.000002 0.000000 0.000000 7 H 0.533602 -0.034311 -0.002132 0.000000 0.000000 0.000000 8 H -0.034311 0.541217 0.004581 0.000000 0.000000 0.000000 9 H -0.002132 0.004581 0.538078 0.000014 -0.000004 -0.000004 10 C 0.000000 0.000000 0.000014 5.052110 0.383032 0.383032 11 H 0.000000 0.000000 -0.000004 0.383032 0.543653 -0.028211 12 H 0.000000 0.000000 -0.000004 0.383032 -0.028211 0.543653 13 H 0.000000 0.000000 0.000000 0.366956 -0.029413 -0.029413 14 H 0.000000 0.000004 -0.000026 -0.032117 0.004416 -0.003544 15 H 0.000000 0.000004 -0.000026 -0.032117 -0.003544 0.004416 13 14 15 1 C -0.028392 0.360646 0.360646 2 C 0.004372 -0.025657 -0.025657 3 O 0.000392 0.001040 0.001040 4 O -0.000032 0.002703 0.002703 5 C 0.000001 -0.000229 -0.000229 6 C 0.000000 0.000004 0.000004 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000004 0.000004 9 H 0.000000 -0.000026 -0.000026 10 C 0.366956 -0.032117 -0.032117 11 H -0.029413 0.004416 -0.003544 12 H -0.029413 -0.003544 0.004416 13 H 0.573947 -0.002499 -0.002499 14 H -0.002499 0.546417 -0.029539 15 H -0.002499 -0.029539 0.546417 Mulliken charges: 1 1 C -0.360487 2 C 0.628361 3 O -0.461058 4 O -0.460053 5 C 0.155044 6 C -0.388532 7 H 0.154550 8 H 0.154873 9 H 0.182510 10 C -0.437889 11 H 0.164671 12 H 0.164671 13 H 0.146580 14 H 0.178380 15 H 0.178380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003728 2 C 0.628361 3 O -0.461058 4 O -0.460053 5 C 0.337554 6 C -0.079109 10 C 0.038033 Electronic spatial extent (au): = 1009.0883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4615 Y= -0.5741 Z= 0.0000 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0962 YY= -40.2729 ZZ= -41.9457 XY= 4.6532 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6754 YY= 0.4987 ZZ= -1.1741 XY= 4.6532 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0516 YYY= -9.6671 ZZZ= 0.0000 XYY= -0.5783 XXY= -4.8925 XXZ= 0.0000 XZZ= 1.2988 YZZ= 5.3544 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.7341 YYYY= -898.1157 ZZZZ= -51.7835 XXXY= -164.5689 XXXZ= 0.0000 YYYX= -167.6643 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.5803 XXZZ= -67.9454 YYZZ= -174.8782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -65.9369 N-N= 2.927828662059D+02 E-N=-1.391939874800D+03 KE= 3.425982943658D+02 Symmetry A' KE= 3.281770395686D+02 Symmetry A" KE= 1.442125479726D+01 B after Tr= -0.121807 0.000000 -0.053891 Rot= 0.999993 0.000000 -0.003676 0.000000 Ang= -0.42 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 C,5,B5,4,A4,2,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,5,B8,4,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51295548 B2=1.20806141 B3=1.37092876 B4=1.38498765 B5=1.32816961 B6=1.08387307 B7=1.0850427 B8=1.08375452 B9=1.52696484 B10=1.09403727 B11=1.09403727 B12=1.09454759 B13=1.09782201 B14=1.09782201 A1=126.18628279 A2=110.05172104 A3=118.06846082 A4=120.12675919 A5=119.73529034 A6=121.90229268 A7=114.34916337 A8=112.80768581 A9=111.04296097 A10=111.04296097 A11=110.35732832 A12=107.59488207 A13=107.59488207 D1=180. D2=180. D3=180. D4=180. D5=0. D6=0. D7=0. D8=-59.74527254 D9=59.74527254 D10=180. D11=123.47061734 D12=-123.47061734 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H8O2\AVANAARTSEN\22-Jan-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Vinyl propionate\\ 0,1\C,0.0753250529,-0.0000000005,0.1068697362\C,0.2122567403,-0.000000 0001,1.6136158967\O,1.2478374091,0.0000000008,2.2356971256\O,-1.027743 537,-0.0000000008,2.1982910086\C,-1.0959797176,-0.0000000005,3.5815966 953\C,-2.2761849668,-0.0000000012,4.1908175833\H,-2.32218803,-0.000000 001,5.273713951\H,-3.2082419537,-0.000000002,3.6353111131\H,-0.1318389 239,0.0000000003,4.0765273876\C,1.4235498715,0.0000000003,-0.610006450 6\H,2.0119300079,0.8820005698,-0.3401891757\H,2.0119300091,-0.88200056 82,-0.3401891753\H,1.2779732447,-0.0000000001,-1.6948298838\H,-0.52947 54573,-0.8729270298,-0.1713889823\H,-0.5294754585,0.8729270279,-0.1713 889827\\Version=EM64L-G09RevD.01\State=1-A'\HF=-345.7854816\RMSD=9.173 e-09\RMSF=9.235e-05\Dipole=-0.4793044,0.,-0.3897198\Quadrupole=-2.5592 283,-0.8729004,3.4321288,0.,-1.7317157,0.\PG=CS [SG(C5H4O2),X(H4)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 50.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:00:47 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" ---------------- Vinyl propionate ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0618469535,-0.0000000004,0.1055098462 C,0,0.198778641,0.,1.6122560068 O,0,1.2343593098,0.0000000009,2.2343372356 O,0,-1.0412216363,-0.0000000007,2.1969311186 C,0,-1.109457817,-0.0000000005,3.5802368053 C,0,-2.2896630662,-0.0000000012,4.1894576933 H,0,-2.3356661293,-0.0000000009,5.2723540611 H,0,-3.2217200531,-0.0000000019,3.6339512231 H,0,-0.1453170233,0.0000000003,4.0751674976 C,0,1.4100717721,0.0000000004,-0.6113663406 H,0,1.9984519085,0.8820005698,-0.3415490657 H,0,1.9984519097,-0.8820005682,-0.3415490653 H,0,1.2644951454,0.,-1.6961897737 H,0,-0.5429535567,-0.8729270298,-0.1727488723 H,0,-0.5429535579,0.8729270279,-0.1727488727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.527 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2081 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3709 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.385 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3282 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.094 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.8077 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.5949 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.5949 calculate D2E/DX2 analytically ! ! A4 A(10,1,14) 111.557 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 111.557 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 105.3378 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1863 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.0517 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 123.762 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 118.0685 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 120.1268 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 114.3492 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 125.5241 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 119.7353 calculate D2E/DX2 analytically ! ! A15 A(5,6,8) 121.9023 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 118.3624 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 111.043 calculate D2E/DX2 analytically ! ! A18 A(1,10,12) 111.043 calculate D2E/DX2 analytically ! ! A19 A(1,10,13) 110.3573 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 107.4504 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 108.419 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 108.419 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 123.4706 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,4) -56.5294 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -123.4706 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,4) 56.5294 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,11) -59.7453 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,12) 59.7453 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,1,10,11) 179.0085 calculate D2E/DX2 analytically ! ! D11 D(14,1,10,12) -61.501 calculate D2E/DX2 analytically ! ! D12 D(14,1,10,13) 58.7537 calculate D2E/DX2 analytically ! ! D13 D(15,1,10,11) 61.501 calculate D2E/DX2 analytically ! ! D14 D(15,1,10,12) -179.0085 calculate D2E/DX2 analytically ! ! D15 D(15,1,10,13) -58.7537 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(9,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,8) 180.0 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 0.061847 0.000000 0.105510 2 6 0 0.198779 0.000000 1.612256 3 8 0 1.234359 0.000000 2.234337 4 8 0 -1.041222 0.000000 2.196931 5 6 0 -1.109458 0.000000 3.580237 6 6 0 -2.289663 0.000000 4.189458 7 1 0 -2.335666 0.000000 5.272354 8 1 0 -3.221720 0.000000 3.633951 9 1 0 -0.145317 0.000000 4.075167 10 6 0 1.410072 0.000000 -0.611366 11 1 0 1.998452 0.882001 -0.341549 12 1 0 1.998452 -0.882001 -0.341549 13 1 0 1.264495 0.000000 -1.696190 14 1 0 -0.542954 -0.872927 -0.172749 15 1 0 -0.542954 0.872927 -0.172749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512955 0.000000 3 O 2.430369 1.208061 0.000000 4 O 2.364488 1.370929 2.275888 0.000000 5 C 3.666835 2.363140 2.702762 1.384988 0.000000 6 C 4.712561 3.582501 4.030041 2.351333 1.328170 7 H 5.695994 4.451935 4.687710 3.336737 2.089700 8 H 4.819929 3.973294 4.670713 2.611436 2.112945 9 H 3.975060 2.486832 2.300470 2.080965 1.083755 10 C 1.526965 2.532139 2.851123 3.727650 4.890559 11 H 2.174448 2.798947 2.827888 4.057268 5.081086 12 H 2.174448 2.798947 2.827888 4.057268 5.081086 13 H 2.166214 3.475855 3.930643 4.524679 5.785873 14 H 1.097822 2.120946 3.116874 2.574035 3.894590 15 H 1.097822 2.120946 3.116874 2.574035 3.894590 6 7 8 9 10 6 C 0.000000 7 H 1.083873 0.000000 8 H 1.085043 1.862647 0.000000 9 H 2.147390 2.496174 3.107881 0.000000 10 C 6.061019 6.974863 6.283010 4.937898 0.000000 11 H 6.300466 7.146916 6.620629 4.988091 1.094037 12 H 6.300466 7.146916 6.620629 4.988091 1.094037 13 H 6.875528 7.843581 6.966816 5.941055 1.094548 14 H 4.779314 5.798704 4.735901 4.354872 2.183734 15 H 4.779314 5.798704 4.735901 4.354872 2.183734 11 12 13 14 15 11 H 0.000000 12 H 1.764001 0.000000 13 H 1.775294 1.775294 0.000000 14 H 3.093058 2.547021 2.519870 0.000000 15 H 2.547021 3.093058 2.519870 1.745854 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 1.379475 1.069754 0.000000 2 6 0 0.000000 0.448399 0.000000 3 8 0 -1.050762 1.044480 0.000000 4 8 0 0.100319 -0.918854 0.000000 5 6 0 -1.070811 -1.658208 0.000000 6 6 0 -1.021259 -2.985453 0.000000 7 1 0 -1.941702 -3.557786 0.000000 8 1 0 -0.079359 -3.524102 0.000000 9 1 0 -1.975728 -1.061844 0.000000 10 6 0 1.341090 2.596236 0.000000 11 1 0 0.816912 2.976013 -0.882001 12 1 0 0.816912 2.976013 0.882001 13 1 0 2.357378 3.002677 0.000000 14 1 0 1.919075 0.679827 0.872927 15 1 0 1.919075 0.679827 -0.872927 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7604064 1.3258736 1.1681069 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.7828662059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 4.27D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/324173/Gau-4478.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -345.785481576 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 121 NOA= 27 NOB= 27 NVA= 94 NVB= 94 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. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.04D-15 2.38D-09 XBig12= 7.39D+01 6.23D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.04D-15 2.38D-09 XBig12= 1.13D+01 1.04D+00. 42 vectors produced by pass 2 Test12= 6.04D-15 2.38D-09 XBig12= 7.88D-02 7.22D-02. 42 vectors produced by pass 3 Test12= 6.04D-15 2.38D-09 XBig12= 2.67D-04 3.65D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 2.38D-09 XBig12= 4.33D-07 7.74D-05. 24 vectors produced by pass 5 Test12= 6.04D-15 2.38D-09 XBig12= 3.10D-10 2.11D-06. 3 vectors produced by pass 6 Test12= 6.04D-15 2.38D-09 XBig12= 1.84D-13 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 237 with 42 vectors. Isotropic polarizability for W= 0.000000 59.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20605 -19.14653 -10.32380 -10.24653 -10.20702 Alpha occ. eigenvalues -- -10.18387 -10.18376 -1.11358 -1.02872 -0.79996 Alpha occ. eigenvalues -- -0.76446 -0.67353 -0.60457 -0.56156 -0.50776 Alpha occ. eigenvalues -- -0.48606 -0.47417 -0.44179 -0.43138 -0.41526 Alpha occ. eigenvalues -- -0.38658 -0.37579 -0.36217 -0.35647 -0.34800 Alpha occ. eigenvalues -- -0.28229 -0.24855 Alpha virt. eigenvalues -- -0.00871 0.03946 0.09613 0.12493 0.13546 Alpha virt. eigenvalues -- 0.14511 0.15001 0.15736 0.17093 0.19308 Alpha virt. eigenvalues -- 0.21614 0.22826 0.27682 0.30480 0.32837 Alpha virt. eigenvalues -- 0.35588 0.50296 0.51274 0.52915 0.53698 Alpha virt. eigenvalues -- 0.54634 0.57493 0.57963 0.60828 0.63937 Alpha virt. eigenvalues -- 0.65345 0.66883 0.67816 0.72647 0.77228 Alpha virt. eigenvalues -- 0.77634 0.83553 0.84848 0.85227 0.87833 Alpha virt. eigenvalues -- 0.89077 0.89629 0.92018 0.92929 0.95357 Alpha virt. eigenvalues -- 0.97233 0.98594 1.03929 1.07527 1.08172 Alpha virt. eigenvalues -- 1.15665 1.18610 1.31979 1.33488 1.35314 Alpha virt. eigenvalues -- 1.42150 1.44616 1.53019 1.54942 1.57382 Alpha virt. eigenvalues -- 1.58920 1.71367 1.71524 1.77360 1.78046 Alpha virt. eigenvalues -- 1.84854 1.86353 1.89039 1.93535 1.94238 Alpha virt. eigenvalues -- 1.96590 1.98690 1.99142 2.10127 2.17535 Alpha virt. eigenvalues -- 2.17833 2.25898 2.26082 2.31002 2.31470 Alpha virt. eigenvalues -- 2.40224 2.41125 2.43959 2.48372 2.59242 Alpha virt. eigenvalues -- 2.68139 2.68155 2.75426 2.85777 2.95731 Alpha virt. eigenvalues -- 3.07183 3.20539 3.97950 4.09638 4.12640 Alpha virt. eigenvalues -- 4.20276 4.26465 4.37182 4.52992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216567 0.349716 -0.084000 -0.096833 0.006284 -0.000381 2 C 0.349716 4.315096 0.569446 0.238748 -0.011378 0.002677 3 O -0.084000 0.569446 8.017439 -0.073353 -0.004182 0.001277 4 O -0.096833 0.238748 -0.073353 8.232452 0.244866 -0.047936 5 C 0.006284 -0.011378 -0.004182 0.244866 4.638745 0.653160 6 C -0.000381 0.002677 0.001277 -0.047936 0.653160 5.110138 7 H 0.000006 -0.000020 0.000012 0.002343 -0.020251 0.366203 8 H 0.000000 -0.000023 -0.000003 -0.002403 -0.022176 0.358236 9 H 0.001221 -0.003647 0.020345 -0.046564 0.360509 -0.054856 10 C 0.341454 -0.033701 0.006136 0.003245 -0.000155 0.000002 11 H -0.033223 -0.004166 0.002735 0.000057 -0.000003 0.000000 12 H -0.033223 -0.004166 0.002735 0.000057 -0.000003 0.000000 13 H -0.028392 0.004372 0.000392 -0.000032 0.000001 0.000000 14 H 0.360646 -0.025657 0.001040 0.002703 -0.000229 0.000004 15 H 0.360646 -0.025657 0.001040 0.002703 -0.000229 0.000004 7 8 9 10 11 12 1 C 0.000006 0.000000 0.001221 0.341454 -0.033223 -0.033223 2 C -0.000020 -0.000023 -0.003647 -0.033701 -0.004166 -0.004166 3 O 0.000012 -0.000003 0.020345 0.006136 0.002735 0.002735 4 O 0.002343 -0.002403 -0.046564 0.003245 0.000057 0.000057 5 C -0.020251 -0.022176 0.360509 -0.000155 -0.000003 -0.000003 6 C 0.366203 0.358236 -0.054856 0.000002 0.000000 0.000000 7 H 0.533603 -0.034311 -0.002132 0.000000 0.000000 0.000000 8 H -0.034311 0.541218 0.004581 0.000000 0.000000 0.000000 9 H -0.002132 0.004581 0.538078 0.000014 -0.000004 -0.000004 10 C 0.000000 0.000000 0.000014 5.052110 0.383032 0.383032 11 H 0.000000 0.000000 -0.000004 0.383032 0.543653 -0.028211 12 H 0.000000 0.000000 -0.000004 0.383032 -0.028211 0.543653 13 H 0.000000 0.000000 0.000000 0.366956 -0.029413 -0.029413 14 H 0.000000 0.000004 -0.000026 -0.032117 0.004416 -0.003544 15 H 0.000000 0.000004 -0.000026 -0.032117 -0.003544 0.004416 13 14 15 1 C -0.028392 0.360646 0.360646 2 C 0.004372 -0.025657 -0.025657 3 O 0.000392 0.001040 0.001040 4 O -0.000032 0.002703 0.002703 5 C 0.000001 -0.000229 -0.000229 6 C 0.000000 0.000004 0.000004 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000004 0.000004 9 H 0.000000 -0.000026 -0.000026 10 C 0.366956 -0.032117 -0.032117 11 H -0.029413 0.004416 -0.003544 12 H -0.029413 -0.003544 0.004416 13 H 0.573947 -0.002499 -0.002499 14 H -0.002499 0.546417 -0.029539 15 H -0.002499 -0.029539 0.546417 Mulliken charges: 1 1 C -0.360487 2 C 0.628361 3 O -0.461058 4 O -0.460053 5 C 0.155042 6 C -0.388529 7 H 0.154549 8 H 0.154873 9 H 0.182510 10 C -0.437889 11 H 0.164671 12 H 0.164671 13 H 0.146580 14 H 0.178380 15 H 0.178380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003728 2 C 0.628361 3 O -0.461058 4 O -0.460053 5 C 0.337552 6 C -0.079107 10 C 0.038033 APT charges: 1 1 C 0.006774 2 C 1.248884 3 O -0.702709 4 O -1.007783 5 C 0.479416 6 C -0.214747 7 H 0.037710 8 H 0.057096 9 H 0.071028 10 C 0.084632 11 H -0.004417 12 H -0.004417 13 H -0.026072 14 H -0.012696 15 H -0.012696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018618 2 C 1.248884 3 O -0.702709 4 O -1.007783 5 C 0.550443 6 C -0.119942 10 C 0.049725 Electronic spatial extent (au): = 1009.0883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4615 Y= -0.5741 Z= 0.0000 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0962 YY= -40.2728 ZZ= -41.9457 XY= 4.6533 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6753 YY= 0.4988 ZZ= -1.1741 XY= 4.6533 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0516 YYY= -9.6672 ZZZ= 0.0000 XYY= -0.5783 XXY= -4.8925 XXZ= 0.0000 XZZ= 1.2988 YZZ= 5.3544 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.7341 YYYY= -898.1153 ZZZZ= -51.7835 XXXY= -164.5689 XXXZ= 0.0000 YYYX= -167.6641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.5803 XXZZ= -67.9454 YYZZ= -174.8782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -65.9369 N-N= 2.927828662059D+02 E-N=-1.391939877436D+03 KE= 3.425982945017D+02 Symmetry A' KE= 3.281770392312D+02 Symmetry A" KE= 1.442125527047D+01 Exact polarizability: 57.200 8.760 85.300 0.000 0.000 35.066 Approx polarizability: 80.905 -2.308 112.539 0.000 0.000 50.243 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 --- -12.7209 -11.4158 -7.6192 -0.0009 -0.0008 -0.0006 Low frequencies --- 40.5717 94.0775 131.7660 Diagonal vibrational polarizability: 4.9600914 20.6800167 13.8748030 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 -- 40.5188 94.0644 131.7597 Red. masses -- 2.1362 2.7001 2.3044 Frc consts -- 0.0021 0.0141 0.0236 IR Inten -- 0.0762 0.6807 4.3285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.08 2 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.09 3 8 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 0.03 4 8 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.23 5 6 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.14 6 6 0.00 0.00 -0.12 0.00 0.00 0.20 0.00 0.00 -0.07 7 1 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 -0.41 8 1 0.00 0.00 -0.20 0.00 0.00 0.64 0.00 0.00 0.33 9 1 0.00 0.00 0.07 0.00 0.00 -0.62 0.00 0.00 -0.51 10 6 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 -0.06 11 1 0.18 -0.20 -0.41 0.08 -0.03 -0.07 -0.25 0.00 0.09 12 1 -0.18 0.20 -0.41 -0.08 0.03 -0.07 0.25 0.00 0.09 13 1 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.35 14 1 -0.15 0.21 0.33 -0.05 0.03 0.09 0.14 -0.02 -0.18 15 1 0.15 -0.21 0.33 0.05 -0.03 0.09 -0.14 0.02 -0.18 4 5 6 A' A" A' Frequencies -- 163.7392 220.5296 297.0551 Red. masses -- 3.2708 1.1789 3.7466 Frc consts -- 0.0517 0.0338 0.1948 IR Inten -- 1.5180 1.4095 15.9561 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 0.00 0.00 -0.09 0.09 -0.11 0.00 2 6 0.14 -0.07 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 3 8 0.12 -0.10 0.00 0.00 0.00 0.03 0.19 0.22 0.00 4 8 0.12 -0.08 0.00 0.00 0.00 0.06 -0.13 0.02 0.00 5 6 0.02 0.06 0.00 0.00 0.00 0.00 -0.11 -0.02 0.00 6 6 -0.22 0.06 0.00 0.00 0.00 -0.01 0.12 -0.01 0.00 7 1 -0.35 0.25 0.00 0.00 0.00 -0.08 0.26 -0.23 0.00 8 1 -0.34 -0.14 0.00 0.00 0.00 0.05 0.26 0.22 0.00 9 1 0.11 0.20 0.00 0.00 0.00 -0.06 -0.16 -0.09 0.00 10 6 -0.22 0.06 0.00 0.00 0.00 0.02 -0.21 -0.12 0.00 11 1 -0.31 -0.05 0.00 0.47 0.09 -0.23 -0.33 -0.27 0.01 12 1 -0.31 -0.05 0.00 -0.47 -0.09 -0.23 -0.33 -0.27 -0.01 13 1 -0.31 0.27 0.00 0.00 0.00 0.59 -0.32 0.15 0.00 14 1 0.13 0.15 0.00 0.06 -0.05 -0.15 0.11 -0.06 0.01 15 1 0.13 0.15 0.00 -0.06 0.05 -0.15 0.11 -0.06 -0.01 7 8 9 A' A' A" Frequencies -- 402.0262 471.2304 563.1891 Red. masses -- 4.4314 3.2790 2.2696 Frc consts -- 0.4220 0.4290 0.4241 IR Inten -- 0.2840 0.0966 2.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 0.00 -0.07 -0.10 0.00 0.00 0.00 0.07 2 6 -0.02 -0.02 0.00 -0.08 0.11 0.00 0.00 0.00 0.29 3 8 -0.11 -0.16 0.00 -0.04 0.18 0.00 0.00 0.00 -0.11 4 8 0.09 0.07 0.00 0.12 0.09 0.00 0.00 0.00 -0.09 5 6 0.03 0.26 0.00 0.25 -0.05 0.00 0.00 0.00 -0.03 6 6 0.11 0.29 0.00 -0.07 -0.07 0.00 0.00 0.00 0.01 7 1 0.20 0.16 0.00 -0.33 0.33 0.00 0.00 0.00 0.15 8 1 0.20 0.45 0.00 -0.32 -0.51 0.00 0.00 0.00 -0.10 9 1 0.08 0.32 0.00 0.24 -0.07 0.00 0.00 0.00 0.07 10 6 -0.07 -0.22 0.00 -0.06 -0.15 0.00 0.00 0.00 -0.02 11 1 -0.11 -0.27 0.00 -0.09 -0.18 0.00 0.07 -0.13 -0.12 12 1 -0.11 -0.27 0.00 -0.09 -0.18 0.00 -0.07 0.13 -0.12 13 1 -0.11 -0.13 0.00 -0.08 -0.10 0.00 0.00 0.00 -0.01 14 1 -0.07 -0.21 0.00 -0.12 -0.16 0.00 0.53 -0.11 -0.32 15 1 -0.07 -0.21 0.00 -0.12 -0.16 0.00 -0.53 0.11 -0.32 10 11 12 A' A" A" Frequencies -- 675.7200 726.0509 816.3386 Red. masses -- 3.6658 1.5392 1.3833 Frc consts -- 0.9862 0.4780 0.5431 IR Inten -- 3.3752 1.3968 9.6864 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 2 6 0.01 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.14 3 8 -0.16 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 4 8 -0.10 0.16 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 5 6 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 0.00 0.00 6 6 -0.01 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 -0.11 0.08 0.00 0.00 0.00 -0.83 0.00 0.00 -0.02 8 1 -0.11 -0.24 0.00 0.00 0.00 0.44 0.00 0.00 -0.02 9 1 -0.10 -0.19 0.00 0.00 0.00 -0.26 0.00 0.00 0.01 10 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 11 1 -0.18 -0.27 0.02 0.00 -0.02 -0.01 -0.05 0.44 0.18 12 1 -0.18 -0.27 -0.02 0.00 0.02 -0.01 0.05 -0.44 0.18 13 1 -0.17 0.51 0.00 0.00 0.00 -0.01 0.00 0.00 0.22 14 1 0.27 -0.03 0.02 0.04 -0.02 -0.02 -0.14 0.42 0.19 15 1 0.27 -0.03 -0.02 -0.04 0.02 -0.02 0.14 -0.42 0.19 13 14 15 A' A" A' Frequencies -- 871.6442 883.4474 958.7194 Red. masses -- 2.6400 1.3892 2.9113 Frc consts -- 1.1818 0.6388 1.5766 IR Inten -- 10.2479 48.3655 2.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.00 0.00 0.00 -0.05 0.13 0.00 2 6 -0.10 0.05 0.00 0.00 0.00 -0.01 0.11 0.14 0.00 3 8 -0.12 0.11 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 4 8 0.18 -0.15 0.00 0.00 0.00 0.01 0.09 0.15 0.00 5 6 -0.06 -0.02 0.00 0.00 0.00 -0.07 -0.09 -0.05 0.00 6 6 -0.09 -0.02 0.00 0.00 0.00 0.17 -0.11 -0.11 0.00 7 1 0.22 -0.51 0.00 0.00 0.00 -0.67 0.16 -0.57 0.00 8 1 0.20 0.47 0.00 0.00 0.00 -0.71 0.12 0.27 0.00 9 1 0.12 0.25 0.00 0.00 0.00 0.09 -0.03 0.04 0.00 10 6 0.05 0.03 0.00 0.00 0.00 0.00 -0.05 -0.18 0.00 11 1 -0.11 -0.13 0.02 0.00 -0.01 -0.01 0.10 -0.04 -0.03 12 1 -0.11 -0.13 -0.02 0.00 0.01 -0.01 0.10 -0.04 0.03 13 1 -0.09 0.38 0.00 0.00 0.00 -0.01 0.08 -0.53 0.00 14 1 0.02 -0.10 0.01 -0.01 -0.02 0.00 0.00 0.21 0.00 15 1 0.02 -0.10 -0.01 0.01 0.02 0.00 0.00 0.21 0.00 16 17 18 A" A' A' Frequencies -- 1005.9738 1035.8972 1106.3447 Red. masses -- 1.1010 1.9578 2.1401 Frc consts -- 0.6565 1.2378 1.5433 IR Inten -- 20.7585 2.4280 10.2580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.11 0.00 -0.10 0.20 0.00 2 6 0.00 0.00 0.00 0.07 0.04 0.00 0.03 0.03 0.00 3 8 0.00 0.00 0.00 0.08 -0.06 0.00 0.03 -0.01 0.00 4 8 0.00 0.00 0.00 0.02 0.11 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 0.09 -0.02 -0.01 0.00 -0.06 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.05 0.00 0.06 0.02 0.00 7 1 0.00 0.00 0.26 0.06 -0.23 0.00 -0.08 0.25 0.00 8 1 0.00 0.00 -0.48 0.03 0.08 0.00 -0.07 -0.20 0.00 9 1 0.00 0.00 -0.83 -0.01 0.00 0.00 -0.13 -0.10 0.00 10 6 0.00 0.00 0.00 0.05 0.12 0.00 0.14 -0.12 0.00 11 1 0.00 0.01 0.00 -0.14 -0.03 0.04 -0.21 -0.44 0.07 12 1 0.00 -0.01 0.00 -0.14 -0.03 -0.04 -0.21 -0.44 -0.07 13 1 0.00 0.00 0.00 -0.09 0.46 0.00 -0.10 0.43 0.00 14 1 0.01 0.00 0.00 -0.32 -0.44 -0.02 -0.19 0.05 -0.02 15 1 -0.01 0.00 0.00 -0.32 -0.44 0.02 -0.19 0.05 0.02 19 20 21 A" A' A' Frequencies -- 1119.3414 1177.7586 1205.9636 Red. masses -- 1.6616 2.6362 5.1814 Frc consts -- 1.2266 2.1545 4.4398 IR Inten -- 0.3438 8.3221 754.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.04 0.07 0.00 0.03 0.03 0.00 2 6 0.00 0.00 -0.14 -0.05 -0.12 0.00 0.17 0.40 0.00 3 8 0.00 0.00 0.03 0.04 -0.01 0.00 -0.01 -0.06 0.00 4 8 0.00 0.00 0.02 -0.16 0.03 0.00 -0.18 -0.27 0.00 5 6 0.00 0.00 0.00 0.25 0.01 0.00 0.17 0.03 0.00 6 6 0.00 0.00 0.00 -0.12 0.00 0.00 -0.03 0.04 0.00 7 1 0.00 0.00 -0.02 0.14 -0.40 0.00 0.03 -0.03 0.00 8 1 0.00 0.00 0.01 0.16 0.48 0.00 0.09 0.24 0.00 9 1 0.00 0.00 0.01 0.41 0.24 0.00 0.10 -0.06 0.00 10 6 0.00 0.00 -0.11 0.07 -0.04 0.00 -0.09 0.00 0.00 11 1 -0.07 0.41 0.12 -0.09 -0.17 0.04 0.09 0.10 -0.06 12 1 0.07 -0.41 0.12 -0.09 -0.17 -0.04 0.09 0.10 0.06 13 1 0.00 0.00 0.23 -0.03 0.22 0.00 0.04 -0.32 0.00 14 1 0.48 0.13 -0.09 0.06 0.18 -0.01 -0.29 -0.36 0.02 15 1 -0.48 -0.13 -0.09 0.06 0.18 0.01 -0.29 -0.36 -0.02 22 23 24 A" A' A' Frequencies -- 1293.6098 1330.8691 1399.7401 Red. masses -- 1.1762 1.1792 1.8102 Frc consts -- 1.1597 1.2306 2.0897 IR Inten -- 0.0244 9.5591 74.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 0.01 0.00 0.13 0.18 0.00 2 6 0.00 0.00 -0.05 0.01 0.01 0.00 -0.06 -0.12 0.00 3 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 4 8 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.06 -0.07 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 -0.01 0.06 -0.09 0.00 -0.06 0.11 0.00 8 1 0.00 0.00 0.00 -0.11 -0.38 0.00 0.06 0.14 0.00 9 1 0.00 0.00 0.00 0.43 0.79 0.00 0.02 -0.02 0.00 10 6 0.00 0.00 0.10 -0.01 0.00 0.00 -0.06 0.00 0.00 11 1 0.08 -0.28 -0.06 0.01 0.00 -0.01 0.11 -0.07 -0.13 12 1 -0.08 0.28 -0.06 0.01 0.00 0.01 0.11 -0.07 0.13 13 1 0.00 0.00 -0.17 0.00 -0.03 0.00 0.05 -0.27 0.00 14 1 0.28 0.56 0.02 -0.03 -0.05 0.00 -0.33 -0.51 -0.01 15 1 -0.28 -0.56 0.02 -0.03 -0.05 0.00 -0.33 -0.51 0.01 25 26 27 A' A' A' Frequencies -- 1444.2048 1447.5702 1491.1134 Red. masses -- 1.1826 1.2586 1.0807 Frc consts -- 1.4532 1.5538 1.4157 IR Inten -- 0.4263 2.7730 11.6990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.06 -0.05 0.00 2 6 0.01 0.02 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.10 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.34 0.56 0.00 -0.13 0.22 0.00 0.00 -0.01 0.00 8 1 0.30 0.48 0.00 0.12 0.18 0.00 0.00 -0.01 0.00 9 1 0.20 0.25 0.00 0.07 0.10 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 0.00 0.01 0.13 0.00 0.00 0.02 0.00 11 1 0.04 0.19 0.07 -0.17 -0.47 -0.14 0.05 -0.07 -0.07 12 1 0.04 0.19 -0.07 -0.17 -0.47 0.14 0.05 -0.07 0.07 13 1 -0.09 0.20 0.00 0.24 -0.47 0.00 0.01 0.01 0.00 14 1 -0.01 0.04 0.02 0.10 0.06 -0.03 -0.44 0.31 0.44 15 1 -0.01 0.04 -0.02 0.10 0.06 0.03 -0.44 0.31 -0.44 28 29 30 A" A' A' Frequencies -- 1525.8545 1531.0898 1735.9931 Red. masses -- 1.0383 1.0527 4.6334 Frc consts -- 1.4243 1.4540 8.2270 IR Inten -- 5.9841 10.4591 70.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.42 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.38 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.41 0.20 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.43 0.23 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 -0.18 0.00 10 6 0.00 0.00 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 11 1 0.37 0.33 -0.05 -0.47 0.20 0.39 0.00 0.00 0.00 12 1 -0.37 -0.33 -0.05 -0.47 0.20 -0.39 0.00 0.00 0.00 13 1 0.00 0.00 -0.71 0.16 -0.34 0.00 0.00 -0.01 0.00 14 1 0.00 -0.05 0.00 -0.09 -0.02 0.06 -0.01 -0.01 0.01 15 1 0.00 0.05 0.00 -0.09 -0.02 -0.06 -0.01 -0.01 -0.01 31 32 33 A' A' A' Frequencies -- 1840.1022 3053.6377 3068.7384 Red. masses -- 11.5878 1.0616 1.0355 Frc consts -- 23.1171 5.8325 5.7454 IR Inten -- 233.6954 12.7794 22.1166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 2 6 0.71 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.44 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.00 11 1 0.06 0.03 0.00 -0.01 0.01 -0.03 0.27 -0.18 0.45 12 1 0.06 0.03 0.00 -0.01 0.01 0.03 0.27 -0.18 -0.45 13 1 -0.04 0.12 0.00 -0.06 -0.02 0.00 -0.59 -0.22 0.00 14 1 -0.18 -0.04 0.07 0.34 -0.24 0.57 0.00 0.00 0.00 15 1 -0.18 -0.04 -0.07 0.34 -0.24 -0.57 0.00 0.00 0.00 34 35 36 A" A' A" Frequencies -- 3083.0285 3137.9245 3143.3965 Red. masses -- 1.1008 1.1030 1.1031 Frc consts -- 6.1649 6.3992 6.4217 IR Inten -- 5.4020 22.8770 22.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 0.09 11 1 0.06 -0.04 0.10 -0.20 0.15 -0.37 -0.34 0.24 -0.55 12 1 -0.06 0.04 0.10 -0.20 0.15 0.37 0.34 -0.24 -0.55 13 1 0.00 0.00 -0.01 -0.72 -0.28 0.00 0.00 0.00 0.02 14 1 -0.35 0.24 -0.55 -0.03 0.02 -0.04 -0.06 0.05 -0.10 15 1 0.35 -0.24 -0.55 -0.03 0.02 0.04 0.06 -0.05 -0.10 37 38 39 A' A' A' Frequencies -- 3190.4806 3244.8719 3280.1484 Red. masses -- 1.0587 1.0970 1.1168 Frc consts -- 6.3495 6.8053 7.0799 IR Inten -- 0.2486 8.6340 6.6402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.07 -0.05 0.00 0.02 -0.01 0.00 6 6 0.01 -0.07 0.00 -0.02 0.01 0.00 0.10 0.01 0.00 7 1 0.57 0.34 0.00 0.08 0.05 0.00 -0.63 -0.40 0.00 8 1 -0.64 0.36 0.00 0.19 -0.11 0.00 -0.54 0.32 0.00 9 1 -0.10 0.06 0.00 -0.81 0.53 0.00 -0.18 0.12 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 100.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 206.011128 1361.171425 1545.013717 X 0.415681 0.909510 0.000000 Y 0.909510 -0.415681 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42043 0.06363 0.05606 Rotational constants (GHZ): 8.76041 1.32587 1.16811 Zero-point vibrational energy 324245.9 (Joules/Mol) 77.49664 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.30 135.34 189.57 235.58 317.29 (Kelvin) 427.40 578.43 677.99 810.30 972.21 1044.62 1174.53 1254.10 1271.08 1379.38 1447.37 1490.42 1591.78 1610.48 1694.53 1735.11 1861.21 1914.82 2013.91 2077.89 2082.73 2145.38 2195.36 2202.89 2497.70 2647.49 4393.50 4415.22 4435.78 4514.77 4522.64 4590.38 4668.64 4719.40 Zero-point correction= 0.123499 (Hartree/Particle) Thermal correction to Energy= 0.131584 Thermal correction to Enthalpy= 0.132528 Thermal correction to Gibbs Free Energy= 0.090313 Sum of electronic and zero-point Energies= -345.661983 Sum of electronic and thermal Energies= -345.653898 Sum of electronic and thermal Enthalpies= -345.652954 Sum of electronic and thermal Free Energies= -345.695169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.570 27.361 88.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.720 Rotational 0.889 2.981 27.563 Vibrational 80.793 21.400 21.568 Vibration 1 0.594 1.981 5.234 Vibration 2 0.603 1.953 3.574 Vibration 3 0.612 1.922 2.920 Vibration 4 0.623 1.887 2.506 Vibration 5 0.647 1.810 1.955 Vibration 6 0.691 1.679 1.433 Vibration 7 0.768 1.466 0.955 Vibration 8 0.828 1.314 0.734 Vibration 9 0.919 1.111 0.518 Q Log10(Q) Ln(Q) Total Bot 0.287873D-41 -41.540799 -95.651225 Total V=0 0.183892D+16 15.264562 35.147952 Vib (Bot) 0.310592D-54 -54.507810 -125.508871 Vib (Bot) 1 0.510615D+01 0.708094 1.630447 Vib (Bot) 2 0.218421D+01 0.339294 0.781254 Vib (Bot) 3 0.154656D+01 0.189368 0.436036 Vib (Bot) 4 0.123325D+01 0.091049 0.209649 Vib (Bot) 5 0.896750D+00 -0.047329 -0.108978 Vib (Bot) 6 0.641264D+00 -0.192963 -0.444314 Vib (Bot) 7 0.442687D+00 -0.353904 -0.814893 Vib (Bot) 8 0.357573D+00 -0.446635 -1.028415 Vib (Bot) 9 0.275111D+00 -0.560492 -1.290581 Vib (V=0) 0.198404D+03 2.297551 5.290306 Vib (V=0) 1 0.563058D+01 0.750553 1.728212 Vib (V=0) 2 0.274071D+01 0.437863 1.008216 Vib (V=0) 3 0.212538D+01 0.327437 0.753951 Vib (V=0) 4 0.183075D+01 0.262629 0.604725 Vib (V=0) 5 0.152672D+01 0.183760 0.423124 Vib (V=0) 6 0.131315D+01 0.118316 0.272432 Vib (V=0) 7 0.116781D+01 0.067373 0.155131 Vib (V=0) 8 0.111470D+01 0.047159 0.108587 Vib (V=0) 9 0.107069D+01 0.029663 0.068302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393366D+08 7.594797 17.487666 Rotational 0.235621D+06 5.372214 12.369981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322132 0.000000000 0.000079237 2 6 0.000229053 0.000000000 -0.000091812 3 8 0.000068234 0.000000000 0.000058928 4 8 -0.000229881 0.000000000 0.000087200 5 6 0.000150799 0.000000000 -0.000144168 6 6 -0.000076487 0.000000000 0.000155769 7 1 -0.000006508 0.000000000 -0.000011661 8 1 -0.000015470 0.000000000 -0.000035535 9 1 -0.000018366 0.000000000 0.000032336 10 6 0.000228559 0.000000000 0.000025633 11 1 -0.000025193 -0.000013765 -0.000014887 12 1 -0.000025193 0.000013765 -0.000014887 13 1 -0.000049142 0.000000000 -0.000030398 14 1 0.000045863 -0.000008368 -0.000047878 15 1 0.000045863 0.000008368 -0.000047878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322132 RMS 0.000092313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219738 RMS 0.000048054 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 --- 0.00061 0.00202 0.00571 0.01496 0.02587 Eigenvalues --- 0.03350 0.03517 0.04292 0.04631 0.04663 Eigenvalues --- 0.04750 0.05040 0.07873 0.09924 0.10550 Eigenvalues --- 0.11131 0.12585 0.12824 0.14890 0.16662 Eigenvalues --- 0.18619 0.20696 0.21924 0.24328 0.25808 Eigenvalues --- 0.30768 0.33117 0.33933 0.34096 0.34279 Eigenvalues --- 0.35074 0.35297 0.36356 0.36887 0.37165 Eigenvalues --- 0.38754 0.48220 0.65752 0.89274 Angle between quadratic step and forces= 40.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030652 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85907 0.00005 0.00000 0.00007 0.00007 2.85914 R2 2.88555 0.00013 0.00000 0.00071 0.00071 2.88625 R3 2.07458 -0.00001 0.00000 -0.00007 -0.00007 2.07451 R4 2.07458 -0.00001 0.00000 -0.00007 -0.00007 2.07451 R5 2.28291 0.00009 0.00000 0.00000 0.00000 2.28290 R6 2.59068 0.00022 0.00000 0.00073 0.00073 2.59141 R7 2.61725 -0.00001 0.00000 -0.00016 -0.00016 2.61709 R8 2.50988 0.00014 0.00000 0.00026 0.00026 2.51013 R9 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R10 2.04822 -0.00001 0.00000 -0.00005 -0.00005 2.04817 R11 2.05043 0.00003 0.00000 0.00011 0.00011 2.05054 R12 2.06743 -0.00003 0.00000 -0.00011 -0.00011 2.06732 R13 2.06743 -0.00003 0.00000 -0.00011 -0.00011 2.06732 R14 2.06840 0.00004 0.00000 0.00012 0.00012 2.06851 A1 1.96887 -0.00007 0.00000 -0.00042 -0.00042 1.96844 A2 1.87788 0.00006 0.00000 0.00058 0.00058 1.87847 A3 1.87788 0.00006 0.00000 0.00058 0.00058 1.87847 A4 1.94704 -0.00003 0.00000 -0.00056 -0.00056 1.94648 A5 1.94704 -0.00003 0.00000 -0.00056 -0.00056 1.94648 A6 1.83849 0.00001 0.00000 0.00050 0.00050 1.83899 A7 2.20237 0.00003 0.00000 0.00026 0.00026 2.20263 A8 1.92076 -0.00003 0.00000 -0.00018 -0.00018 1.92058 A9 2.16005 0.00000 0.00000 -0.00008 -0.00008 2.15997 A10 2.06068 -0.00002 0.00000 -0.00016 -0.00016 2.06052 A11 2.09661 0.00000 0.00000 0.00003 0.00003 2.09664 A12 1.99577 0.00004 0.00000 0.00036 0.00036 1.99613 A13 2.19081 -0.00004 0.00000 -0.00039 -0.00039 2.19042 A14 2.08978 0.00003 0.00000 0.00024 0.00024 2.09002 A15 2.12760 -0.00004 0.00000 -0.00036 -0.00036 2.12724 A16 2.06581 0.00001 0.00000 0.00012 0.00012 2.06593 A17 1.93807 0.00001 0.00000 0.00003 0.00003 1.93810 A18 1.93807 0.00001 0.00000 0.00003 0.00003 1.93810 A19 1.92610 -0.00006 0.00000 -0.00062 -0.00062 1.92548 A20 1.87536 0.00001 0.00000 0.00036 0.00036 1.87573 A21 1.89227 0.00002 0.00000 0.00011 0.00011 1.89237 A22 1.89227 0.00002 0.00000 0.00011 0.00011 1.89237 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.15497 -0.00004 0.00000 -0.00057 -0.00057 2.15440 D4 -0.98662 -0.00004 0.00000 -0.00057 -0.00057 -0.98719 D5 -2.15497 0.00004 0.00000 0.00057 0.00057 -2.15440 D6 0.98662 0.00004 0.00000 0.00057 0.00057 0.98719 D7 -1.04275 -0.00001 0.00000 -0.00025 -0.00025 -1.04300 D8 1.04275 0.00001 0.00000 0.00025 0.00025 1.04300 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12429 -0.00002 0.00000 -0.00030 -0.00030 3.12399 D11 -1.07339 0.00000 0.00000 0.00021 0.00021 -1.07319 D12 1.02545 -0.00001 0.00000 -0.00005 -0.00005 1.02540 D13 1.07339 0.00000 0.00000 -0.00021 -0.00021 1.07319 D14 -3.12429 0.00002 0.00000 0.00030 0.00030 -3.12399 D15 -1.02545 0.00001 0.00000 0.00005 0.00005 -1.02540 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.390208D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.527 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2081 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.3709 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.385 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3282 -DE/DX = 0.0001 ! ! R9 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R11 R(6,8) 1.085 -DE/DX = 0.0 ! ! R12 R(10,11) 1.094 -DE/DX = 0.0 ! ! R13 R(10,12) 1.094 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.8077 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 107.5949 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 107.5949 -DE/DX = 0.0001 ! ! A4 A(10,1,14) 111.557 -DE/DX = 0.0 ! ! A5 A(10,1,15) 111.557 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.3378 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1863 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.0517 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.762 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.0685 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.1268 -DE/DX = 0.0 ! ! A12 A(4,5,9) 114.3492 -DE/DX = 0.0 ! ! A13 A(6,5,9) 125.5241 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.7353 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.9023 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.3624 -DE/DX = 0.0 ! ! A17 A(1,10,11) 111.043 -DE/DX = 0.0 ! ! A18 A(1,10,12) 111.043 -DE/DX = 0.0 ! ! A19 A(1,10,13) 110.3573 -DE/DX = -0.0001 ! ! A20 A(11,10,12) 107.4504 -DE/DX = 0.0 ! ! A21 A(11,10,13) 108.419 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.419 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 123.4706 -DE/DX = 0.0 ! ! D4 D(14,1,2,4) -56.5294 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -123.4706 -DE/DX = 0.0 ! ! D6 D(15,1,2,4) 56.5294 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) -59.7453 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 59.7453 -DE/DX = 0.0 ! ! D9 D(2,1,10,13) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,10,11) 179.0085 -DE/DX = 0.0 ! ! D11 D(14,1,10,12) -61.501 -DE/DX = 0.0 ! ! D12 D(14,1,10,13) 58.7537 -DE/DX = 0.0 ! ! D13 D(15,1,10,11) 61.501 -DE/DX = 0.0 ! ! D14 D(15,1,10,12) -179.0085 -DE/DX = 0.0 ! ! D15 D(15,1,10,13) -58.7537 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(2,4,5,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,8) 0.0 -DE/DX = 0.0 ! ! D22 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 2 minutes 9.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:02:57 2019.